Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:37:59 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: ./ZrB12.save/ file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 61 37 10 1885 896 137 Max 62 38 11 1888 912 143 Sum 2209 1345 379 67889 32647 5029 bravais-lattice index = 14 lattice parameter (alat) = 9.8939 a.u. unit-cell volume = 684.8391 (a.u.)^3 number of atoms/cell = 13 number of atomic types = 2 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 325.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.893907 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 Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) B 3.00 10.81100 B( 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= 289 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034602 k( 2) = ( 0.0116279 -0.0067134 0.0094941), wk = 0.0034602 k( 3) = ( 0.0232558 -0.0134267 0.0189883), wk = 0.0034602 k( 4) = ( 0.0348837 -0.0201401 0.0284824), wk = 0.0034602 k( 5) = ( 0.0465116 -0.0268535 0.0379766), wk = 0.0034602 k( 6) = ( 0.0581395 -0.0335669 0.0474707), wk = 0.0034602 k( 7) = ( 0.0697674 -0.0402803 0.0569649), wk = 0.0034602 k( 8) = ( 0.0813954 -0.0469936 0.0664590), wk = 0.0034602 k( 9) = ( 0.0930233 -0.0537070 0.0759532), wk = 0.0034602 k( 10) = ( 0.1046512 -0.0604204 0.0854473), wk = 0.0034602 k( 11) = ( 0.1162791 -0.0671338 0.0949415), wk = 0.0034602 k( 12) = ( 0.1279070 -0.0738471 0.1044356), wk = 0.0034602 k( 13) = ( 0.1395349 -0.0805605 0.1139298), wk = 0.0034602 k( 14) = ( 0.1511628 -0.0872739 0.1234239), wk = 0.0034602 k( 15) = ( 0.1627907 -0.0939873 0.1329180), wk = 0.0034602 k( 16) = ( 0.1744186 -0.1007006 0.1424122), wk = 0.0034602 k( 17) = ( 0.1860465 -0.1074140 0.1519063), wk = 0.0034602 k( 18) = ( 0.1976744 -0.1141274 0.1614005), wk = 0.0034602 k( 19) = ( 0.2093023 -0.1208408 0.1708946), wk = 0.0034602 k( 20) = ( 0.2209302 -0.1275541 0.1803888), wk = 0.0034602 k( 21) = ( 0.2325581 -0.1342675 0.1898829), wk = 0.0034602 k( 22) = ( 0.2441860 -0.1409809 0.1993771), wk = 0.0034602 k( 23) = ( 0.2558140 -0.1476943 0.2088712), wk = 0.0034602 k( 24) = ( 0.2674419 -0.1544076 0.2183654), wk = 0.0034602 k( 25) = ( 0.2790698 -0.1611210 0.2278595), wk = 0.0034602 k( 26) = ( 0.2906977 -0.1678344 0.2373537), wk = 0.0034602 k( 27) = ( 0.3023256 -0.1745478 0.2468478), wk = 0.0034602 k( 28) = ( 0.3139535 -0.1812611 0.2563420), wk = 0.0034602 k( 29) = ( 0.3255814 -0.1879745 0.2658361), wk = 0.0034602 k( 30) = ( 0.3372093 -0.1946879 0.2753302), wk = 0.0034602 k( 31) = ( 0.3488372 -0.2014013 0.2848244), wk = 0.0034602 k( 32) = ( 0.3604651 -0.2081146 0.2943185), wk = 0.0034602 k( 33) = ( 0.3720930 -0.2148280 0.3038127), wk = 0.0034602 k( 34) = ( 0.3837209 -0.2215414 0.3133068), wk = 0.0034602 k( 35) = ( 0.3953488 -0.2282548 0.3228010), wk = 0.0034602 k( 36) = ( 0.4069767 -0.2349681 0.3322951), wk = 0.0034602 k( 37) = ( 0.4186047 -0.2416815 0.3417893), wk = 0.0034602 k( 38) = ( 0.4302326 -0.2483949 0.3512834), wk = 0.0034602 k( 39) = ( 0.4418605 -0.2551083 0.3607776), wk = 0.0034602 k( 40) = ( 0.4534884 -0.2618216 0.3702717), wk = 0.0034602 k( 41) = ( 0.4651163 -0.2685350 0.3797659), wk = 0.0034602 k( 42) = ( 0.4767442 -0.2752484 0.3892600), wk = 0.0034602 k( 43) = ( 0.4883721 -0.2819618 0.3987541), wk = 0.0034602 k( 44) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0034602 k( 45) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0034602 k( 46) = ( 0.5000000 -0.2755535 0.4175267), wk = 0.0034602 k( 47) = ( 0.5000000 -0.2624319 0.4268050), wk = 0.0034602 k( 48) = ( 0.5000000 -0.2493103 0.4360834), wk = 0.0034602 k( 49) = ( 0.5000000 -0.2361887 0.4453618), wk = 0.0034602 k( 50) = ( 0.5000000 -0.2230672 0.4546401), wk = 0.0034602 k( 51) = ( 0.5000000 -0.2099456 0.4639185), wk = 0.0034602 k( 52) = ( 0.5000000 -0.1968240 0.4731969), wk = 0.0034602 k( 53) = ( 0.5000000 -0.1837024 0.4824753), wk = 0.0034602 k( 54) = ( 0.5000000 -0.1705808 0.4917536), wk = 0.0034602 k( 55) = ( 0.5000000 -0.1574592 0.5010320), wk = 0.0034602 k( 56) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0034602 k( 57) = ( 0.5000000 -0.1312160 0.5195887), wk = 0.0034602 k( 58) = ( 0.5000000 -0.1180944 0.5288671), wk = 0.0034602 k( 59) = ( 0.5000000 -0.1049728 0.5381455), wk = 0.0034602 k( 60) = ( 0.5000000 -0.0918512 0.5474238), wk = 0.0034602 k( 61) = ( 0.5000000 -0.0787296 0.5567022), wk = 0.0034602 k( 62) = ( 0.5000000 -0.0656080 0.5659806), wk = 0.0034602 k( 63) = ( 0.5000000 -0.0524864 0.5752590), wk = 0.0034602 k( 64) = ( 0.5000000 -0.0393648 0.5845373), wk = 0.0034602 k( 65) = ( 0.5000000 -0.0262432 0.5938157), wk = 0.0034602 k( 66) = ( 0.5000000 -0.0131216 0.6030941), wk = 0.0034602 k( 67) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0034602 k( 68) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0034602 k( 69) = ( 0.4921875 0.0135316 0.6123724), wk = 0.0034602 k( 70) = ( 0.4843750 0.0270633 0.6123724), wk = 0.0034602 k( 71) = ( 0.4765625 0.0405949 0.6123724), wk = 0.0034602 k( 72) = ( 0.4687500 0.0541266 0.6123724), wk = 0.0034602 k( 73) = ( 0.4609375 0.0676582 0.6123724), wk = 0.0034602 k( 74) = ( 0.4531250 0.0811899 0.6123724), wk = 0.0034602 k( 75) = ( 0.4453125 0.0947215 0.6123724), wk = 0.0034602 k( 76) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0034602 k( 77) = ( 0.4296875 0.1217848 0.6123724), wk = 0.0034602 k( 78) = ( 0.4218750 0.1353165 0.6123724), wk = 0.0034602 k( 79) = ( 0.4140625 0.1488481 0.6123724), wk = 0.0034602 k( 80) = ( 0.4062500 0.1623798 0.6123724), wk = 0.0034602 k( 81) = ( 0.3984375 0.1759114 0.6123724), wk = 0.0034602 k( 82) = ( 0.3906250 0.1894431 0.6123724), wk = 0.0034602 k( 83) = ( 0.3828125 0.2029747 0.6123724), wk = 0.0034602 k( 84) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0034602 k( 85) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0034602 k( 86) = ( 0.3668478 0.2117997 0.5990600), wk = 0.0034602 k( 87) = ( 0.3586956 0.2070930 0.5857475), wk = 0.0034602 k( 88) = ( 0.3505435 0.2023864 0.5724351), wk = 0.0034602 k( 89) = ( 0.3423913 0.1976797 0.5591227), wk = 0.0034602 k( 90) = ( 0.3342391 0.1929731 0.5458102), wk = 0.0034602 k( 91) = ( 0.3260870 0.1882664 0.5324978), wk = 0.0034602 k( 92) = ( 0.3179348 0.1835597 0.5191853), wk = 0.0034602 k( 93) = ( 0.3097826 0.1788531 0.5058729), wk = 0.0034602 k( 94) = ( 0.3016304 0.1741464 0.4925604), wk = 0.0034602 k( 95) = ( 0.2934783 0.1694398 0.4792480), wk = 0.0034602 k( 96) = ( 0.2853261 0.1647331 0.4659355), wk = 0.0034602 k( 97) = ( 0.2771739 0.1600264 0.4526231), wk = 0.0034602 k( 98) = ( 0.2690217 0.1553198 0.4393107), wk = 0.0034602 k( 99) = ( 0.2608696 0.1506131 0.4259982), wk = 0.0034602 k( 100) = ( 0.2527174 0.1459065 0.4126858), wk = 0.0034602 k( 101) = ( 0.2445652 0.1411998 0.3993733), wk = 0.0034602 k( 102) = ( 0.2364130 0.1364931 0.3860609), wk = 0.0034602 k( 103) = ( 0.2282609 0.1317865 0.3727484), wk = 0.0034602 k( 104) = ( 0.2201087 0.1270798 0.3594360), wk = 0.0034602 k( 105) = ( 0.2119565 0.1223732 0.3461235), wk = 0.0034602 k( 106) = ( 0.2038043 0.1176665 0.3328111), wk = 0.0034602 k( 107) = ( 0.1956522 0.1129598 0.3194987), wk = 0.0034602 k( 108) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0034602 k( 109) = ( 0.1793478 0.1035465 0.2928738), wk = 0.0034602 k( 110) = ( 0.1711957 0.0988399 0.2795613), wk = 0.0034602 k( 111) = ( 0.1630435 0.0941332 0.2662489), wk = 0.0034602 k( 112) = ( 0.1548913 0.0894265 0.2529364), wk = 0.0034602 k( 113) = ( 0.1467391 0.0847199 0.2396240), wk = 0.0034602 k( 114) = ( 0.1385870 0.0800132 0.2263115), wk = 0.0034602 k( 115) = ( 0.1304348 0.0753066 0.2129991), wk = 0.0034602 k( 116) = ( 0.1222826 0.0705999 0.1996867), wk = 0.0034602 k( 117) = ( 0.1141304 0.0658932 0.1863742), wk = 0.0034602 k( 118) = ( 0.1059783 0.0611866 0.1730618), wk = 0.0034602 k( 119) = ( 0.0978261 0.0564799 0.1597493), wk = 0.0034602 k( 120) = ( 0.0896739 0.0517733 0.1464369), wk = 0.0034602 k( 121) = ( 0.0815217 0.0470666 0.1331244), wk = 0.0034602 k( 122) = ( 0.0733696 0.0423599 0.1198120), wk = 0.0034602 k( 123) = ( 0.0652174 0.0376533 0.1064996), wk = 0.0034602 k( 124) = ( 0.0570652 0.0329466 0.0931871), wk = 0.0034602 k( 125) = ( 0.0489130 0.0282400 0.0798747), wk = 0.0034602 k( 126) = ( 0.0407609 0.0235333 0.0665622), wk = 0.0034602 k( 127) = ( 0.0326087 0.0188266 0.0532498), wk = 0.0034602 k( 128) = ( 0.0244565 0.0141200 0.0399373), wk = 0.0034602 k( 129) = ( 0.0163043 0.0094133 0.0266249), wk = 0.0034602 k( 130) = ( 0.0081522 0.0047067 0.0133125), wk = 0.0034602 k( 131) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034602 k( 132) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034602 k( 133) = ( 0.0135135 0.0078020 0.0055169), wk = 0.0034602 k( 134) = ( 0.0270270 0.0156041 0.0110337), wk = 0.0034602 k( 135) = ( 0.0405405 0.0234061 0.0165506), wk = 0.0034602 k( 136) = ( 0.0540540 0.0312081 0.0220675), wk = 0.0034602 k( 137) = ( 0.0675676 0.0390102 0.0275843), wk = 0.0034602 k( 138) = ( 0.0810811 0.0468122 0.0331012), wk = 0.0034602 k( 139) = ( 0.0945946 0.0546142 0.0386181), wk = 0.0034602 k( 140) = ( 0.1081081 0.0624162 0.0441350), wk = 0.0034602 k( 141) = ( 0.1216216 0.0702183 0.0496518), wk = 0.0034602 k( 142) = ( 0.1351351 0.0780203 0.0551687), wk = 0.0034602 k( 143) = ( 0.1486486 0.0858223 0.0606856), wk = 0.0034602 k( 144) = ( 0.1621622 0.0936244 0.0662024), wk = 0.0034602 k( 145) = ( 0.1756757 0.1014264 0.0717193), wk = 0.0034602 k( 146) = ( 0.1891892 0.1092284 0.0772362), wk = 0.0034602 k( 147) = ( 0.2027027 0.1170305 0.0827530), wk = 0.0034602 k( 148) = ( 0.2162162 0.1248325 0.0882699), wk = 0.0034602 k( 149) = ( 0.2297297 0.1326345 0.0937868), wk = 0.0034602 k( 150) = ( 0.2432432 0.1404366 0.0993036), wk = 0.0034602 k( 151) = ( 0.2567568 0.1482386 0.1048205), wk = 0.0034602 k( 152) = ( 0.2702703 0.1560406 0.1103374), wk = 0.0034602 k( 153) = ( 0.2837838 0.1638426 0.1158542), wk = 0.0034602 k( 154) = ( 0.2972973 0.1716447 0.1213711), wk = 0.0034602 k( 155) = ( 0.3108108 0.1794467 0.1268880), wk = 0.0034602 k( 156) = ( 0.3243243 0.1872487 0.1324048), wk = 0.0034602 k( 157) = ( 0.3378378 0.1950508 0.1379217), wk = 0.0034602 k( 158) = ( 0.3513514 0.2028528 0.1434386), wk = 0.0034602 k( 159) = ( 0.3648649 0.2106548 0.1489555), wk = 0.0034602 k( 160) = ( 0.3783784 0.2184569 0.1544723), wk = 0.0034602 k( 161) = ( 0.3918919 0.2262589 0.1599892), wk = 0.0034602 k( 162) = ( 0.4054054 0.2340609 0.1655061), wk = 0.0034602 k( 163) = ( 0.4189189 0.2418630 0.1710229), wk = 0.0034602 k( 164) = ( 0.4324324 0.2496650 0.1765398), wk = 0.0034602 k( 165) = ( 0.4459459 0.2574670 0.1820567), wk = 0.0034602 k( 166) = ( 0.4594595 0.2652690 0.1875735), wk = 0.0034602 k( 167) = ( 0.4729730 0.2730711 0.1930904), wk = 0.0034602 k( 168) = ( 0.4864865 0.2808731 0.1986073), wk = 0.0034602 k( 169) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0034602 k( 170) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0034602 k( 171) = ( 0.5048077 0.2747965 0.2119751), wk = 0.0034602 k( 172) = ( 0.5096154 0.2609179 0.2198260), wk = 0.0034602 k( 173) = ( 0.5144231 0.2470393 0.2276769), wk = 0.0034602 k( 174) = ( 0.5192308 0.2331607 0.2355279), wk = 0.0034602 k( 175) = ( 0.5240385 0.2192821 0.2433788), wk = 0.0034602 k( 176) = ( 0.5288462 0.2054035 0.2512297), wk = 0.0034602 k( 177) = ( 0.5336538 0.1915248 0.2590806), wk = 0.0034602 k( 178) = ( 0.5384615 0.1776462 0.2669316), wk = 0.0034602 k( 179) = ( 0.5432692 0.1637676 0.2747825), wk = 0.0034602 k( 180) = ( 0.5480769 0.1498890 0.2826334), wk = 0.0034602 k( 181) = ( 0.5528846 0.1360104 0.2904844), wk = 0.0034602 k( 182) = ( 0.5576923 0.1221318 0.2983353), wk = 0.0034602 k( 183) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0034602 k( 184) = ( 0.5673077 0.0943746 0.3140371), wk = 0.0034602 k( 185) = ( 0.5721154 0.0804960 0.3218881), wk = 0.0034602 k( 186) = ( 0.5769231 0.0666173 0.3297390), wk = 0.0034602 k( 187) = ( 0.5817308 0.0527387 0.3375899), wk = 0.0034602 k( 188) = ( 0.5865385 0.0388601 0.3454409), wk = 0.0034602 k( 189) = ( 0.5913462 0.0249815 0.3532918), wk = 0.0034602 k( 190) = ( 0.5961538 0.0111029 0.3611427), wk = 0.0034602 k( 191) = ( 0.6009615 -0.0027757 0.3689936), wk = 0.0034602 k( 192) = ( 0.6057692 -0.0166543 0.3768446), wk = 0.0034602 k( 193) = ( 0.6105769 -0.0305329 0.3846955), wk = 0.0034602 k( 194) = ( 0.6153846 -0.0444116 0.3925464), wk = 0.0034602 k( 195) = ( 0.6201923 -0.0582902 0.4003974), wk = 0.0034602 k( 196) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0034602 k( 197) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0034602 k( 198) = ( 0.6171875 -0.0676582 0.4210060), wk = 0.0034602 k( 199) = ( 0.6093750 -0.0631477 0.4337638), wk = 0.0034602 k( 200) = ( 0.6015625 -0.0586371 0.4465216), wk = 0.0034602 k( 201) = ( 0.5937500 -0.0541266 0.4592793), wk = 0.0034602 k( 202) = ( 0.5859375 -0.0496160 0.4720371), wk = 0.0034602 k( 203) = ( 0.5781250 -0.0451055 0.4847948), wk = 0.0034602 k( 204) = ( 0.5703125 -0.0405949 0.4975526), wk = 0.0034602 k( 205) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0034602 k( 206) = ( 0.5546875 -0.0315738 0.5230681), wk = 0.0034602 k( 207) = ( 0.5468750 -0.0270633 0.5358259), wk = 0.0034602 k( 208) = ( 0.5390625 -0.0225527 0.5485836), wk = 0.0034602 k( 209) = ( 0.5312500 -0.0180422 0.5613414), wk = 0.0034602 k( 210) = ( 0.5234375 -0.0135316 0.5740992), wk = 0.0034602 k( 211) = ( 0.5156250 -0.0090211 0.5868569), wk = 0.0034602 k( 212) = ( 0.5078125 -0.0045105 0.5996147), wk = 0.0034602 k( 213) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0034602 k( 214) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0034602 k( 215) = ( 0.5000000 0.0093121 0.5992031), wk = 0.0034602 k( 216) = ( 0.5000000 0.0186242 0.5860338), wk = 0.0034602 k( 217) = ( 0.5000000 0.0279363 0.5728645), wk = 0.0034602 k( 218) = ( 0.5000000 0.0372484 0.5596952), wk = 0.0034602 k( 219) = ( 0.5000000 0.0465605 0.5465259), wk = 0.0034602 k( 220) = ( 0.5000000 0.0558726 0.5333566), wk = 0.0034602 k( 221) = ( 0.5000000 0.0651847 0.5201873), wk = 0.0034602 k( 222) = ( 0.5000000 0.0744968 0.5070180), wk = 0.0034602 k( 223) = ( 0.5000000 0.0838089 0.4938487), wk = 0.0034602 k( 224) = ( 0.5000000 0.0931210 0.4806794), wk = 0.0034602 k( 225) = ( 0.5000000 0.1024331 0.4675101), wk = 0.0034602 k( 226) = ( 0.5000000 0.1117452 0.4543408), wk = 0.0034602 k( 227) = ( 0.5000000 0.1210573 0.4411715), wk = 0.0034602 k( 228) = ( 0.5000000 0.1303694 0.4280022), wk = 0.0034602 k( 229) = ( 0.5000000 0.1396815 0.4148329), wk = 0.0034602 k( 230) = ( 0.5000000 0.1489936 0.4016636), wk = 0.0034602 k( 231) = ( 0.5000000 0.1583057 0.3884943), wk = 0.0034602 k( 232) = ( 0.5000000 0.1676178 0.3753250), wk = 0.0034602 k( 233) = ( 0.5000000 0.1769299 0.3621557), wk = 0.0034602 k( 234) = ( 0.5000000 0.1862420 0.3489864), wk = 0.0034602 k( 235) = ( 0.5000000 0.1955541 0.3358171), wk = 0.0034602 k( 236) = ( 0.5000000 0.2048662 0.3226479), wk = 0.0034602 k( 237) = ( 0.5000000 0.2141783 0.3094785), wk = 0.0034602 k( 238) = ( 0.5000000 0.2234904 0.2963092), wk = 0.0034602 k( 239) = ( 0.5000000 0.2328025 0.2831399), wk = 0.0034602 k( 240) = ( 0.5000000 0.2421146 0.2699706), wk = 0.0034602 k( 241) = ( 0.5000000 0.2514267 0.2568013), wk = 0.0034602 k( 242) = ( 0.5000000 0.2607388 0.2436320), wk = 0.0034602 k( 243) = ( 0.5000000 0.2700509 0.2304627), wk = 0.0034602 k( 244) = ( 0.5000000 0.2793630 0.2172935), wk = 0.0034602 k( 245) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0034602 k( 246) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0034602 k( 247) = ( 0.4951923 0.2858994 0.2198260), wk = 0.0034602 k( 248) = ( 0.4903846 0.2831237 0.2355279), wk = 0.0034602 k( 249) = ( 0.4855769 0.2803480 0.2512297), wk = 0.0034602 k( 250) = ( 0.4807692 0.2775722 0.2669316), wk = 0.0034602 k( 251) = ( 0.4759615 0.2747965 0.2826334), wk = 0.0034602 k( 252) = ( 0.4711538 0.2720208 0.2983353), wk = 0.0034602 k( 253) = ( 0.4663462 0.2692451 0.3140371), wk = 0.0034602 k( 254) = ( 0.4615385 0.2664694 0.3297390), wk = 0.0034602 k( 255) = ( 0.4567308 0.2636936 0.3454409), wk = 0.0034602 k( 256) = ( 0.4519231 0.2609179 0.3611427), wk = 0.0034602 k( 257) = ( 0.4471154 0.2581422 0.3768446), wk = 0.0034602 k( 258) = ( 0.4423077 0.2553665 0.3925464), wk = 0.0034602 k( 259) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0034602 k( 260) = ( 0.4326923 0.2498150 0.4239501), wk = 0.0034602 k( 261) = ( 0.4278846 0.2470393 0.4396520), wk = 0.0034602 k( 262) = ( 0.4230769 0.2442636 0.4553539), wk = 0.0034602 k( 263) = ( 0.4182692 0.2414879 0.4710557), wk = 0.0034602 k( 264) = ( 0.4134615 0.2387121 0.4867576), wk = 0.0034602 k( 265) = ( 0.4086538 0.2359364 0.5024594), wk = 0.0034602 k( 266) = ( 0.4038462 0.2331607 0.5181613), wk = 0.0034602 k( 267) = ( 0.3990385 0.2303850 0.5338632), wk = 0.0034602 k( 268) = ( 0.3942308 0.2276092 0.5495650), wk = 0.0034602 k( 269) = ( 0.3894231 0.2248335 0.5652669), wk = 0.0034602 k( 270) = ( 0.3846154 0.2220578 0.5809687), wk = 0.0034602 k( 271) = ( 0.3798077 0.2192821 0.5966706), wk = 0.0034602 k( 272) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0034602 k( 273) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0034602 k( 274) = ( 0.6171875 -0.0857004 0.4082483), wk = 0.0034602 k( 275) = ( 0.6093750 -0.0992321 0.4082483), wk = 0.0034602 k( 276) = ( 0.6015625 -0.1127637 0.4082483), wk = 0.0034602 k( 277) = ( 0.5937500 -0.1262954 0.4082483), wk = 0.0034602 k( 278) = ( 0.5859375 -0.1398270 0.4082483), wk = 0.0034602 k( 279) = ( 0.5781250 -0.1533587 0.4082483), wk = 0.0034602 k( 280) = ( 0.5703125 -0.1668903 0.4082483), wk = 0.0034602 k( 281) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0034602 k( 282) = ( 0.5546875 -0.1939536 0.4082483), wk = 0.0034602 k( 283) = ( 0.5468750 -0.2074853 0.4082483), wk = 0.0034602 k( 284) = ( 0.5390625 -0.2210169 0.4082483), wk = 0.0034602 k( 285) = ( 0.5312500 -0.2345485 0.4082483), wk = 0.0034602 k( 286) = ( 0.5234375 -0.2480802 0.4082483), wk = 0.0034602 k( 287) = ( 0.5156250 -0.2616118 0.4082483), wk = 0.0034602 k( 288) = ( 0.5078125 -0.2751435 0.4082483), wk = 0.0034602 k( 289) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0034602 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034602 k( 2) = ( 0.0116279 -0.0000000 0.0116279), wk = 0.0034602 k( 3) = ( 0.0232558 -0.0000000 0.0232558), wk = 0.0034602 k( 4) = ( 0.0348837 -0.0000000 0.0348837), wk = 0.0034602 k( 5) = ( 0.0465116 -0.0000000 0.0465116), wk = 0.0034602 k( 6) = ( 0.0581395 -0.0000000 0.0581395), wk = 0.0034602 k( 7) = ( 0.0697674 -0.0000000 0.0697674), wk = 0.0034602 k( 8) = ( 0.0813954 -0.0000000 0.0813954), wk = 0.0034602 k( 9) = ( 0.0930233 -0.0000000 0.0930233), wk = 0.0034602 k( 10) = ( 0.1046512 -0.0000000 0.1046512), wk = 0.0034602 k( 11) = ( 0.1162791 -0.0000000 0.1162791), wk = 0.0034602 k( 12) = ( 0.1279070 -0.0000000 0.1279070), wk = 0.0034602 k( 13) = ( 0.1395349 -0.0000000 0.1395349), wk = 0.0034602 k( 14) = ( 0.1511628 -0.0000000 0.1511628), wk = 0.0034602 k( 15) = ( 0.1627907 -0.0000000 0.1627907), wk = 0.0034602 k( 16) = ( 0.1744186 -0.0000000 0.1744186), wk = 0.0034602 k( 17) = ( 0.1860465 -0.0000000 0.1860465), wk = 0.0034602 k( 18) = ( 0.1976744 -0.0000000 0.1976744), wk = 0.0034602 k( 19) = ( 0.2093023 -0.0000000 0.2093023), wk = 0.0034602 k( 20) = ( 0.2209302 -0.0000000 0.2209302), wk = 0.0034602 k( 21) = ( 0.2325581 -0.0000000 0.2325581), wk = 0.0034602 k( 22) = ( 0.2441860 -0.0000000 0.2441860), wk = 0.0034602 k( 23) = ( 0.2558140 0.0000000 0.2558140), wk = 0.0034602 k( 24) = ( 0.2674419 0.0000000 0.2674419), wk = 0.0034602 k( 25) = ( 0.2790698 0.0000000 0.2790698), wk = 0.0034602 k( 26) = ( 0.2906977 0.0000000 0.2906977), wk = 0.0034602 k( 27) = ( 0.3023256 -0.0000000 0.3023256), wk = 0.0034602 k( 28) = ( 0.3139535 0.0000000 0.3139535), wk = 0.0034602 k( 29) = ( 0.3255814 -0.0000000 0.3255814), wk = 0.0034602 k( 30) = ( 0.3372093 -0.0000000 0.3372093), wk = 0.0034602 k( 31) = ( 0.3488372 0.0000000 0.3488372), wk = 0.0034602 k( 32) = ( 0.3604651 -0.0000000 0.3604651), wk = 0.0034602 k( 33) = ( 0.3720930 -0.0000000 0.3720930), wk = 0.0034602 k( 34) = ( 0.3837209 -0.0000000 0.3837209), wk = 0.0034602 k( 35) = ( 0.3953488 -0.0000000 0.3953488), wk = 0.0034602 k( 36) = ( 0.4069767 -0.0000000 0.4069767), wk = 0.0034602 k( 37) = ( 0.4186047 -0.0000000 0.4186047), wk = 0.0034602 k( 38) = ( 0.4302326 -0.0000000 0.4302326), wk = 0.0034602 k( 39) = ( 0.4418605 -0.0000000 0.4418605), wk = 0.0034602 k( 40) = ( 0.4534884 -0.0000000 0.4534884), wk = 0.0034602 k( 41) = ( 0.4651163 -0.0000000 0.4651163), wk = 0.0034602 k( 42) = ( 0.4767442 -0.0000000 0.4767442), wk = 0.0034602 k( 43) = ( 0.4883721 -0.0000000 0.4883721), wk = 0.0034602 k( 44) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0034602 k( 45) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0034602 k( 46) = ( 0.5000000 0.0113636 0.5113636), wk = 0.0034602 k( 47) = ( 0.5000000 0.0227273 0.5227273), wk = 0.0034602 k( 48) = ( 0.5000000 0.0340909 0.5340909), wk = 0.0034602 k( 49) = ( 0.5000000 0.0454546 0.5454546), wk = 0.0034602 k( 50) = ( 0.5000000 0.0568182 0.5568182), wk = 0.0034602 k( 51) = ( 0.5000000 0.0681818 0.5681818), wk = 0.0034602 k( 52) = ( 0.5000000 0.0795455 0.5795455), wk = 0.0034602 k( 53) = ( 0.5000000 0.0909091 0.5909091), wk = 0.0034602 k( 54) = ( 0.5000000 0.1022727 0.6022727), wk = 0.0034602 k( 55) = ( 0.5000000 0.1136364 0.6136364), wk = 0.0034602 k( 56) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0034602 k( 57) = ( 0.5000000 0.1363636 0.6363636), wk = 0.0034602 k( 58) = ( 0.5000000 0.1477273 0.6477273), wk = 0.0034602 k( 59) = ( 0.5000000 0.1590909 0.6590909), wk = 0.0034602 k( 60) = ( 0.5000000 0.1704546 0.6704545), wk = 0.0034602 k( 61) = ( 0.5000000 0.1818182 0.6818182), wk = 0.0034602 k( 62) = ( 0.5000000 0.1931818 0.6931818), wk = 0.0034602 k( 63) = ( 0.5000000 0.2045454 0.7045455), wk = 0.0034602 k( 64) = ( 0.5000000 0.2159091 0.7159091), wk = 0.0034602 k( 65) = ( 0.5000000 0.2272727 0.7272727), wk = 0.0034602 k( 66) = ( 0.5000000 0.2386364 0.7386364), wk = 0.0034602 k( 67) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0034602 k( 68) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0034602 k( 69) = ( 0.4921875 0.2578125 0.7500000), wk = 0.0034602 k( 70) = ( 0.4843750 0.2656250 0.7500000), wk = 0.0034602 k( 71) = ( 0.4765625 0.2734375 0.7500000), wk = 0.0034602 k( 72) = ( 0.4687500 0.2812500 0.7500000), wk = 0.0034602 k( 73) = ( 0.4609375 0.2890625 0.7500000), wk = 0.0034602 k( 74) = ( 0.4531250 0.2968750 0.7500000), wk = 0.0034602 k( 75) = ( 0.4453125 0.3046875 0.7500000), wk = 0.0034602 k( 76) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0034602 k( 77) = ( 0.4296875 0.3203125 0.7500000), wk = 0.0034602 k( 78) = ( 0.4218750 0.3281250 0.7500000), wk = 0.0034602 k( 79) = ( 0.4140625 0.3359375 0.7500000), wk = 0.0034602 k( 80) = ( 0.4062500 0.3437500 0.7500000), wk = 0.0034602 k( 81) = ( 0.3984375 0.3515625 0.7500000), wk = 0.0034602 k( 82) = ( 0.3906250 0.3593750 0.7500000), wk = 0.0034602 k( 83) = ( 0.3828125 0.3671875 0.7500000), wk = 0.0034602 k( 84) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0034602 k( 85) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0034602 k( 86) = ( 0.3668478 0.3668478 0.7336957), wk = 0.0034602 k( 87) = ( 0.3586956 0.3586957 0.7173913), wk = 0.0034602 k( 88) = ( 0.3505435 0.3505435 0.7010870), wk = 0.0034602 k( 89) = ( 0.3423913 0.3423913 0.6847826), wk = 0.0034602 k( 90) = ( 0.3342391 0.3342391 0.6684783), wk = 0.0034602 k( 91) = ( 0.3260870 0.3260870 0.6521739), wk = 0.0034602 k( 92) = ( 0.3179348 0.3179348 0.6358696), wk = 0.0034602 k( 93) = ( 0.3097826 0.3097826 0.6195652), wk = 0.0034602 k( 94) = ( 0.3016304 0.3016304 0.6032609), wk = 0.0034602 k( 95) = ( 0.2934783 0.2934783 0.5869565), wk = 0.0034602 k( 96) = ( 0.2853261 0.2853261 0.5706522), wk = 0.0034602 k( 97) = ( 0.2771739 0.2771739 0.5543478), wk = 0.0034602 k( 98) = ( 0.2690217 0.2690217 0.5380435), wk = 0.0034602 k( 99) = ( 0.2608696 0.2608696 0.5217391), wk = 0.0034602 k( 100) = ( 0.2527174 0.2527174 0.5054348), wk = 0.0034602 k( 101) = ( 0.2445652 0.2445652 0.4891304), wk = 0.0034602 k( 102) = ( 0.2364130 0.2364130 0.4728261), wk = 0.0034602 k( 103) = ( 0.2282609 0.2282609 0.4565217), wk = 0.0034602 k( 104) = ( 0.2201087 0.2201087 0.4402174), wk = 0.0034602 k( 105) = ( 0.2119565 0.2119565 0.4239130), wk = 0.0034602 k( 106) = ( 0.2038043 0.2038043 0.4076087), wk = 0.0034602 k( 107) = ( 0.1956522 0.1956522 0.3913044), wk = 0.0034602 k( 108) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0034602 k( 109) = ( 0.1793478 0.1793478 0.3586957), wk = 0.0034602 k( 110) = ( 0.1711957 0.1711957 0.3423913), wk = 0.0034602 k( 111) = ( 0.1630435 0.1630435 0.3260870), wk = 0.0034602 k( 112) = ( 0.1548913 0.1548913 0.3097826), wk = 0.0034602 k( 113) = ( 0.1467391 0.1467391 0.2934783), wk = 0.0034602 k( 114) = ( 0.1385870 0.1385870 0.2771739), wk = 0.0034602 k( 115) = ( 0.1304348 0.1304348 0.2608696), wk = 0.0034602 k( 116) = ( 0.1222826 0.1222826 0.2445652), wk = 0.0034602 k( 117) = ( 0.1141304 0.1141304 0.2282609), wk = 0.0034602 k( 118) = ( 0.1059783 0.1059783 0.2119565), wk = 0.0034602 k( 119) = ( 0.0978261 0.0978261 0.1956522), wk = 0.0034602 k( 120) = ( 0.0896739 0.0896739 0.1793478), wk = 0.0034602 k( 121) = ( 0.0815217 0.0815217 0.1630435), wk = 0.0034602 k( 122) = ( 0.0733696 0.0733696 0.1467391), wk = 0.0034602 k( 123) = ( 0.0652174 0.0652174 0.1304348), wk = 0.0034602 k( 124) = ( 0.0570652 0.0570652 0.1141304), wk = 0.0034602 k( 125) = ( 0.0489130 0.0489130 0.0978261), wk = 0.0034602 k( 126) = ( 0.0407609 0.0407609 0.0815217), wk = 0.0034602 k( 127) = ( 0.0326087 0.0326087 0.0652174), wk = 0.0034602 k( 128) = ( 0.0244565 0.0244565 0.0489130), wk = 0.0034602 k( 129) = ( 0.0163043 0.0163043 0.0326087), wk = 0.0034602 k( 130) = ( 0.0081522 0.0081522 0.0163043), wk = 0.0034602 k( 131) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034602 k( 132) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034602 k( 133) = ( 0.0135135 0.0135135 0.0135135), wk = 0.0034602 k( 134) = ( 0.0270270 0.0270270 0.0270270), wk = 0.0034602 k( 135) = ( 0.0405405 0.0405405 0.0405405), wk = 0.0034602 k( 136) = ( 0.0540540 0.0540540 0.0540541), wk = 0.0034602 k( 137) = ( 0.0675676 0.0675676 0.0675676), wk = 0.0034602 k( 138) = ( 0.0810811 0.0810811 0.0810811), wk = 0.0034602 k( 139) = ( 0.0945946 0.0945946 0.0945946), wk = 0.0034602 k( 140) = ( 0.1081081 0.1081081 0.1081081), wk = 0.0034602 k( 141) = ( 0.1216216 0.1216216 0.1216216), wk = 0.0034602 k( 142) = ( 0.1351351 0.1351351 0.1351351), wk = 0.0034602 k( 143) = ( 0.1486486 0.1486487 0.1486486), wk = 0.0034602 k( 144) = ( 0.1621622 0.1621622 0.1621622), wk = 0.0034602 k( 145) = ( 0.1756757 0.1756757 0.1756757), wk = 0.0034602 k( 146) = ( 0.1891892 0.1891892 0.1891892), wk = 0.0034602 k( 147) = ( 0.2027027 0.2027027 0.2027027), wk = 0.0034602 k( 148) = ( 0.2162162 0.2162162 0.2162162), wk = 0.0034602 k( 149) = ( 0.2297297 0.2297297 0.2297297), wk = 0.0034602 k( 150) = ( 0.2432432 0.2432432 0.2432432), wk = 0.0034602 k( 151) = ( 0.2567568 0.2567568 0.2567568), wk = 0.0034602 k( 152) = ( 0.2702703 0.2702703 0.2702703), wk = 0.0034602 k( 153) = ( 0.2837838 0.2837838 0.2837838), wk = 0.0034602 k( 154) = ( 0.2972973 0.2972973 0.2972973), wk = 0.0034602 k( 155) = ( 0.3108108 0.3108108 0.3108108), wk = 0.0034602 k( 156) = ( 0.3243243 0.3243243 0.3243243), wk = 0.0034602 k( 157) = ( 0.3378378 0.3378378 0.3378378), wk = 0.0034602 k( 158) = ( 0.3513514 0.3513514 0.3513514), wk = 0.0034602 k( 159) = ( 0.3648649 0.3648649 0.3648649), wk = 0.0034602 k( 160) = ( 0.3783784 0.3783784 0.3783784), wk = 0.0034602 k( 161) = ( 0.3918919 0.3918919 0.3918919), wk = 0.0034602 k( 162) = ( 0.4054054 0.4054054 0.4054054), wk = 0.0034602 k( 163) = ( 0.4189189 0.4189189 0.4189189), wk = 0.0034602 k( 164) = ( 0.4324324 0.4324324 0.4324324), wk = 0.0034602 k( 165) = ( 0.4459459 0.4459459 0.4459460), wk = 0.0034602 k( 166) = ( 0.4594595 0.4594595 0.4594595), wk = 0.0034602 k( 167) = ( 0.4729730 0.4729730 0.4729730), wk = 0.0034602 k( 168) = ( 0.4864865 0.4864865 0.4864865), wk = 0.0034602 k( 169) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034602 k( 170) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034602 k( 171) = ( 0.5048077 0.4903846 0.5048077), wk = 0.0034602 k( 172) = ( 0.5096154 0.4807692 0.5096154), wk = 0.0034602 k( 173) = ( 0.5144231 0.4711538 0.5144231), wk = 0.0034602 k( 174) = ( 0.5192308 0.4615385 0.5192308), wk = 0.0034602 k( 175) = ( 0.5240385 0.4519231 0.5240385), wk = 0.0034602 k( 176) = ( 0.5288462 0.4423077 0.5288462), wk = 0.0034602 k( 177) = ( 0.5336538 0.4326923 0.5336538), wk = 0.0034602 k( 178) = ( 0.5384615 0.4230769 0.5384615), wk = 0.0034602 k( 179) = ( 0.5432692 0.4134615 0.5432692), wk = 0.0034602 k( 180) = ( 0.5480769 0.4038462 0.5480769), wk = 0.0034602 k( 181) = ( 0.5528846 0.3942308 0.5528846), wk = 0.0034602 k( 182) = ( 0.5576923 0.3846154 0.5576923), wk = 0.0034602 k( 183) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0034602 k( 184) = ( 0.5673077 0.3653846 0.5673077), wk = 0.0034602 k( 185) = ( 0.5721154 0.3557692 0.5721154), wk = 0.0034602 k( 186) = ( 0.5769231 0.3461538 0.5769231), wk = 0.0034602 k( 187) = ( 0.5817308 0.3365385 0.5817308), wk = 0.0034602 k( 188) = ( 0.5865385 0.3269231 0.5865385), wk = 0.0034602 k( 189) = ( 0.5913462 0.3173077 0.5913462), wk = 0.0034602 k( 190) = ( 0.5961538 0.3076923 0.5961538), wk = 0.0034602 k( 191) = ( 0.6009615 0.2980769 0.6009615), wk = 0.0034602 k( 192) = ( 0.6057692 0.2884615 0.6057692), wk = 0.0034602 k( 193) = ( 0.6105769 0.2788462 0.6105769), wk = 0.0034602 k( 194) = ( 0.6153846 0.2692308 0.6153846), wk = 0.0034602 k( 195) = ( 0.6201923 0.2596154 0.6201923), wk = 0.0034602 k( 196) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0034602 k( 197) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0034602 k( 198) = ( 0.6171875 0.2500000 0.6328125), wk = 0.0034602 k( 199) = ( 0.6093750 0.2500000 0.6406250), wk = 0.0034602 k( 200) = ( 0.6015625 0.2500000 0.6484375), wk = 0.0034602 k( 201) = ( 0.5937500 0.2500000 0.6562500), wk = 0.0034602 k( 202) = ( 0.5859375 0.2500000 0.6640625), wk = 0.0034602 k( 203) = ( 0.5781250 0.2500000 0.6718750), wk = 0.0034602 k( 204) = ( 0.5703125 0.2500000 0.6796875), wk = 0.0034602 k( 205) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0034602 k( 206) = ( 0.5546875 0.2500000 0.6953125), wk = 0.0034602 k( 207) = ( 0.5468750 0.2500000 0.7031250), wk = 0.0034602 k( 208) = ( 0.5390625 0.2500000 0.7109375), wk = 0.0034602 k( 209) = ( 0.5312500 0.2500000 0.7187500), wk = 0.0034602 k( 210) = ( 0.5234375 0.2500000 0.7265625), wk = 0.0034602 k( 211) = ( 0.5156250 0.2500000 0.7343750), wk = 0.0034602 k( 212) = ( 0.5078125 0.2500000 0.7421875), wk = 0.0034602 k( 213) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0034602 k( 214) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0034602 k( 215) = ( 0.5000000 0.2580645 0.7419355), wk = 0.0034602 k( 216) = ( 0.5000000 0.2661290 0.7338710), wk = 0.0034602 k( 217) = ( 0.5000000 0.2741936 0.7258064), wk = 0.0034602 k( 218) = ( 0.5000000 0.2822581 0.7177419), wk = 0.0034602 k( 219) = ( 0.5000000 0.2903226 0.7096774), wk = 0.0034602 k( 220) = ( 0.5000000 0.2983871 0.7016129), wk = 0.0034602 k( 221) = ( 0.5000000 0.3064516 0.6935484), wk = 0.0034602 k( 222) = ( 0.5000000 0.3145161 0.6854839), wk = 0.0034602 k( 223) = ( 0.5000000 0.3225807 0.6774193), wk = 0.0034602 k( 224) = ( 0.5000000 0.3306452 0.6693548), wk = 0.0034602 k( 225) = ( 0.5000000 0.3387097 0.6612903), wk = 0.0034602 k( 226) = ( 0.5000000 0.3467742 0.6532258), wk = 0.0034602 k( 227) = ( 0.5000000 0.3548387 0.6451613), wk = 0.0034602 k( 228) = ( 0.5000000 0.3629032 0.6370968), wk = 0.0034602 k( 229) = ( 0.5000000 0.3709677 0.6290323), wk = 0.0034602 k( 230) = ( 0.5000000 0.3790323 0.6209677), wk = 0.0034602 k( 231) = ( 0.5000000 0.3870968 0.6129032), wk = 0.0034602 k( 232) = ( 0.5000000 0.3951613 0.6048387), wk = 0.0034602 k( 233) = ( 0.5000000 0.4032258 0.5967742), wk = 0.0034602 k( 234) = ( 0.5000000 0.4112903 0.5887097), wk = 0.0034602 k( 235) = ( 0.5000000 0.4193548 0.5806452), wk = 0.0034602 k( 236) = ( 0.5000000 0.4274193 0.5725807), wk = 0.0034602 k( 237) = ( 0.5000000 0.4354839 0.5645161), wk = 0.0034602 k( 238) = ( 0.5000000 0.4435484 0.5564516), wk = 0.0034602 k( 239) = ( 0.5000000 0.4516129 0.5483871), wk = 0.0034602 k( 240) = ( 0.5000000 0.4596774 0.5403226), wk = 0.0034602 k( 241) = ( 0.5000000 0.4677419 0.5322581), wk = 0.0034602 k( 242) = ( 0.5000000 0.4758065 0.5241936), wk = 0.0034602 k( 243) = ( 0.5000000 0.4838710 0.5161290), wk = 0.0034602 k( 244) = ( 0.5000000 0.4919355 0.5080645), wk = 0.0034602 k( 245) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034602 k( 246) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034602 k( 247) = ( 0.4951923 0.4951923 0.5096154), wk = 0.0034602 k( 248) = ( 0.4903846 0.4903846 0.5192308), wk = 0.0034602 k( 249) = ( 0.4855769 0.4855769 0.5288462), wk = 0.0034602 k( 250) = ( 0.4807692 0.4807692 0.5384615), wk = 0.0034602 k( 251) = ( 0.4759615 0.4759615 0.5480769), wk = 0.0034602 k( 252) = ( 0.4711538 0.4711538 0.5576923), wk = 0.0034602 k( 253) = ( 0.4663462 0.4663462 0.5673077), wk = 0.0034602 k( 254) = ( 0.4615385 0.4615385 0.5769231), wk = 0.0034602 k( 255) = ( 0.4567308 0.4567308 0.5865385), wk = 0.0034602 k( 256) = ( 0.4519231 0.4519231 0.5961538), wk = 0.0034602 k( 257) = ( 0.4471154 0.4471154 0.6057692), wk = 0.0034602 k( 258) = ( 0.4423077 0.4423077 0.6153846), wk = 0.0034602 k( 259) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0034602 k( 260) = ( 0.4326923 0.4326923 0.6346154), wk = 0.0034602 k( 261) = ( 0.4278846 0.4278846 0.6442308), wk = 0.0034602 k( 262) = ( 0.4230769 0.4230769 0.6538462), wk = 0.0034602 k( 263) = ( 0.4182692 0.4182692 0.6634615), wk = 0.0034602 k( 264) = ( 0.4134615 0.4134615 0.6730769), wk = 0.0034602 k( 265) = ( 0.4086538 0.4086538 0.6826923), wk = 0.0034602 k( 266) = ( 0.4038462 0.4038462 0.6923077), wk = 0.0034602 k( 267) = ( 0.3990385 0.3990385 0.7019231), wk = 0.0034602 k( 268) = ( 0.3942308 0.3942308 0.7115385), wk = 0.0034602 k( 269) = ( 0.3894231 0.3894231 0.7211539), wk = 0.0034602 k( 270) = ( 0.3846154 0.3846154 0.7307692), wk = 0.0034602 k( 271) = ( 0.3798077 0.3798077 0.7403846), wk = 0.0034602 k( 272) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0034602 k( 273) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0034602 k( 274) = ( 0.6171875 0.2343750 0.6171875), wk = 0.0034602 k( 275) = ( 0.6093750 0.2187500 0.6093750), wk = 0.0034602 k( 276) = ( 0.6015625 0.2031250 0.6015625), wk = 0.0034602 k( 277) = ( 0.5937500 0.1875000 0.5937500), wk = 0.0034602 k( 278) = ( 0.5859375 0.1718750 0.5859375), wk = 0.0034602 k( 279) = ( 0.5781250 0.1562500 0.5781250), wk = 0.0034602 k( 280) = ( 0.5703125 0.1406250 0.5703125), wk = 0.0034602 k( 281) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0034602 k( 282) = ( 0.5546875 0.1093750 0.5546875), wk = 0.0034602 k( 283) = ( 0.5468750 0.0937500 0.5468750), wk = 0.0034602 k( 284) = ( 0.5390625 0.0781250 0.5390625), wk = 0.0034602 k( 285) = ( 0.5312500 0.0625000 0.5312500), wk = 0.0034602 k( 286) = ( 0.5234375 0.0468750 0.5234375), wk = 0.0034602 k( 287) = ( 0.5156250 0.0312500 0.5156250), wk = 0.0034602 k( 288) = ( 0.5078125 0.0156250 0.5078125), wk = 0.0034602 k( 289) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0034602 Dense grid: 67889 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 32647 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 238, 48) NL pseudopotentials 0.33 Mb ( 119, 184) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1888) G-vector shells 0.00 Mb ( 475) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.70 Mb ( 238, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.27 Mb ( 184, 2, 48) The potential is recalculated from file : ./ZrB12.save/charge-density.dat Starting wfc are 114 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.5 secs Computing kpt #: 2 total cpu time spent up to now is 2.4 secs Computing kpt #: 3 total cpu time spent up to now is 3.2 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 4.6 secs Computing kpt #: 6 total cpu time spent up to now is 5.3 secs Computing kpt #: 7 total cpu time spent up to now is 6.0 secs Computing kpt #: 8 total cpu time spent up to now is 6.6 secs Computing kpt #: 9 total cpu time spent up to now is 7.2 secs Computing kpt #: 10 total cpu time spent up to now is 7.8 secs Computing kpt #: 11 total cpu time spent up to now is 8.4 secs Computing kpt #: 12 total cpu time spent up to now is 8.9 secs Computing kpt #: 13 total cpu time spent up to now is 9.5 secs Computing kpt #: 14 total cpu time spent up to now is 10.0 secs Computing kpt #: 15 total cpu time spent up to now is 10.5 secs Computing kpt #: 16 total cpu time spent up to now is 11.0 secs Computing kpt #: 17 total cpu time spent up to now is 11.4 secs Computing kpt #: 18 total cpu time spent up to now is 11.9 secs Computing kpt #: 19 total cpu time spent up to now is 12.3 secs Computing kpt #: 20 total cpu time spent up to now is 12.7 secs Computing kpt #: 21 total cpu time spent up to now is 13.2 secs Computing kpt #: 22 total cpu time spent up to now is 13.6 secs Computing kpt #: 23 total cpu time spent up to now is 14.0 secs Computing kpt #: 24 total cpu time spent up to now is 14.4 secs Computing kpt #: 25 total cpu time spent up to now is 14.9 secs Computing kpt #: 26 total cpu time spent up to now is 15.3 secs Computing kpt #: 27 total cpu time spent up to now is 15.7 secs Computing kpt #: 28 total cpu time spent up to now is 16.1 secs Computing kpt #: 29 total cpu time spent up to now is 16.5 secs Computing kpt #: 30 total cpu time spent up to now is 17.4 secs Computing kpt #: 31 total cpu time spent up to now is 17.9 secs Computing kpt #: 32 total cpu time spent up to now is 18.3 secs Computing kpt #: 33 total cpu time spent up to now is 18.7 secs Computing kpt #: 34 total cpu time spent up to now is 19.1 secs Computing kpt #: 35 total cpu time spent up to now is 19.5 secs Computing kpt #: 36 total cpu time spent up to now is 19.9 secs Computing kpt #: 37 total cpu time spent up to now is 20.4 secs Computing kpt #: 38 total cpu time spent up to now is 20.8 secs Computing kpt #: 39 total cpu time spent up to now is 21.2 secs Computing kpt #: 40 total cpu time spent up to now is 21.6 secs Computing kpt #: 41 total cpu time spent up to now is 22.0 secs Computing kpt #: 42 total cpu time spent up to now is 22.5 secs Computing kpt #: 43 total cpu time spent up to now is 22.9 secs Computing kpt #: 44 total cpu time spent up to now is 23.3 secs Computing kpt #: 45 total cpu time spent up to now is 23.7 secs Computing kpt #: 46 total cpu time spent up to now is 24.1 secs Computing kpt #: 47 total cpu time spent up to now is 24.5 secs Computing kpt #: 48 total cpu time spent up to now is 25.0 secs Computing kpt #: 49 total cpu time spent up to now is 25.4 secs Computing kpt #: 50 total cpu time spent up to now is 25.9 secs Computing kpt #: 51 total cpu time spent up to now is 26.3 secs Computing kpt #: 52 total cpu time spent up to now is 26.8 secs Computing kpt #: 53 total cpu time spent up to now is 27.2 secs Computing kpt #: 54 total cpu time spent up to now is 27.7 secs Computing kpt #: 55 total cpu time spent up to now is 28.3 secs Computing kpt #: 56 total cpu time spent up to now is 28.8 secs Computing kpt #: 57 total cpu time spent up to now is 29.3 secs Computing kpt #: 58 total cpu time spent up to now is 29.9 secs Computing kpt #: 59 total cpu time spent up to now is 30.4 secs Computing kpt #: 60 total cpu time spent up to now is 31.0 secs Computing kpt #: 61 total cpu time spent up to now is 31.5 secs Computing kpt #: 62 total cpu time spent up to now is 32.1 secs Computing kpt #: 63 total cpu time spent up to now is 32.6 secs Computing kpt #: 64 total cpu time spent up to now is 33.2 secs Computing kpt #: 65 total cpu time spent up to now is 33.7 secs Computing kpt #: 66 total cpu time spent up to now is 34.2 secs Computing kpt #: 67 total cpu time spent up to now is 34.7 secs Computing kpt #: 68 total cpu time spent up to now is 35.2 secs Computing kpt #: 69 total cpu time spent up to now is 35.7 secs Computing kpt #: 70 total cpu time spent up to now is 36.2 secs Computing kpt #: 71 total cpu time spent up to now is 36.8 secs Computing kpt #: 72 total cpu time spent up to now is 37.4 secs Computing kpt #: 73 total cpu time spent up to now is 38.0 secs Computing kpt #: 74 total cpu time spent up to now is 38.6 secs Computing kpt #: 75 total cpu time spent up to now is 39.1 secs Computing kpt #: 76 total cpu time spent up to now is 39.6 secs Computing kpt #: 77 total cpu time spent up to now is 40.2 secs Computing kpt #: 78 total cpu time spent up to now is 40.6 secs Computing kpt #: 79 total cpu time spent up to now is 41.1 secs Computing kpt #: 80 total cpu time spent up to now is 41.6 secs Computing kpt #: 81 total cpu time spent up to now is 42.0 secs Computing kpt #: 82 total cpu time spent up to now is 42.5 secs Computing kpt #: 83 total cpu time spent up to now is 42.9 secs Computing kpt #: 84 total cpu time spent up to now is 43.4 secs Computing kpt #: 85 total cpu time spent up to now is 43.8 secs Computing kpt #: 86 total cpu time spent up to now is 44.2 secs Computing kpt #: 87 total cpu time spent up to now is 44.7 secs Computing kpt #: 88 total cpu time spent up to now is 45.1 secs Computing kpt #: 89 total cpu time spent up to now is 45.5 secs Computing kpt #: 90 total cpu time spent up to now is 46.0 secs Computing kpt #: 91 total cpu time spent up to now is 46.4 secs Computing kpt #: 92 total cpu time spent up to now is 46.8 secs Computing kpt #: 93 total cpu time spent up to now is 47.3 secs Computing kpt #: 94 total cpu time spent up to now is 47.7 secs Computing kpt #: 95 total cpu time spent up to now is 48.1 secs Computing kpt #: 96 total cpu time spent up to now is 48.6 secs Computing kpt #: 97 total cpu time spent up to now is 49.0 secs Computing kpt #: 98 total cpu time spent up to now is 49.4 secs Computing kpt #: 99 total cpu time spent up to now is 49.9 secs Computing kpt #: 100 total cpu time spent up to now is 50.3 secs Computing kpt #: 101 total cpu time spent up to now is 50.8 secs Computing kpt #: 102 total cpu time spent up to now is 51.2 secs Computing kpt #: 103 total cpu time spent up to now is 51.7 secs Computing kpt #: 104 total cpu time spent up to now is 52.1 secs Computing kpt #: 105 total cpu time spent up to now is 52.6 secs Computing kpt #: 106 total cpu time spent up to now is 53.0 secs Computing kpt #: 107 total cpu time spent up to now is 53.5 secs Computing kpt #: 108 total cpu time spent up to now is 54.0 secs Computing kpt #: 109 total cpu time spent up to now is 54.5 secs Computing kpt #: 110 total cpu time spent up to now is 55.0 secs Computing kpt #: 111 total cpu time spent up to now is 55.4 secs Computing kpt #: 112 total cpu time spent up to now is 56.0 secs Computing kpt #: 113 total cpu time spent up to now is 56.5 secs Computing kpt #: 114 total cpu time spent up to now is 57.0 secs Computing kpt #: 115 total cpu time spent up to now is 57.5 secs Computing kpt #: 116 total cpu time spent up to now is 58.0 secs Computing kpt #: 117 total cpu time spent up to now is 58.5 secs Computing kpt #: 118 total cpu time spent up to now is 59.1 secs Computing kpt #: 119 total cpu time spent up to now is 59.7 secs Computing kpt #: 120 total cpu time spent up to now is 60.3 secs Computing kpt #: 121 total cpu time spent up to now is 60.9 secs Computing kpt #: 122 total cpu time spent up to now is 61.5 secs Computing kpt #: 123 total cpu time spent up to now is 62.1 secs Computing kpt #: 124 total cpu time spent up to now is 62.8 secs Computing kpt #: 125 total cpu time spent up to now is 63.5 secs Computing kpt #: 126 total cpu time spent up to now is 64.1 secs Computing kpt #: 127 total cpu time spent up to now is 64.6 secs Computing kpt #: 128 total cpu time spent up to now is 65.4 secs Computing kpt #: 129 total cpu time spent up to now is 66.2 secs Computing kpt #: 130 total cpu time spent up to now is 67.0 secs Computing kpt #: 131 total cpu time spent up to now is 67.6 secs Computing kpt #: 132 total cpu time spent up to now is 68.3 secs Computing kpt #: 133 total cpu time spent up to now is 69.2 secs Computing kpt #: 134 total cpu time spent up to now is 70.0 secs Computing kpt #: 135 total cpu time spent up to now is 70.6 secs Computing kpt #: 136 total cpu time spent up to now is 71.2 secs Computing kpt #: 137 total cpu time spent up to now is 71.9 secs Computing kpt #: 138 total cpu time spent up to now is 72.5 secs Computing kpt #: 139 total cpu time spent up to now is 73.3 secs Computing kpt #: 140 total cpu time spent up to now is 74.1 secs Computing kpt #: 141 total cpu time spent up to now is 74.9 secs Computing kpt #: 142 total cpu time spent up to now is 75.7 secs Computing kpt #: 143 total cpu time spent up to now is 76.3 secs Computing kpt #: 144 total cpu time spent up to now is 76.9 secs Computing kpt #: 145 total cpu time spent up to now is 77.5 secs Computing kpt #: 146 total cpu time spent up to now is 78.1 secs Computing kpt #: 147 total cpu time spent up to now is 78.7 secs Computing kpt #: 148 total cpu time spent up to now is 79.2 secs Computing kpt #: 149 total cpu time spent up to now is 79.8 secs Computing kpt #: 150 total cpu time spent up to now is 80.6 secs Computing kpt #: 151 total cpu time spent up to now is 81.2 secs Computing kpt #: 152 total cpu time spent up to now is 81.8 secs Computing kpt #: 153 total cpu time spent up to now is 82.4 secs Computing kpt #: 154 total cpu time spent up to now is 83.0 secs Computing kpt #: 155 total cpu time spent up to now is 83.6 secs Computing kpt #: 156 total cpu time spent up to now is 84.1 secs Computing kpt #: 157 total cpu time spent up to now is 84.7 secs Computing kpt #: 158 total cpu time spent up to now is 85.2 secs Computing kpt #: 159 total cpu time spent up to now is 85.7 secs Computing kpt #: 160 total cpu time spent up to now is 86.2 secs Computing kpt #: 161 total cpu time spent up to now is 86.7 secs Computing kpt #: 162 total cpu time spent up to now is 87.2 secs Computing kpt #: 163 total cpu time spent up to now is 87.7 secs Computing kpt #: 164 total cpu time spent up to now is 88.2 secs Computing kpt #: 165 total cpu time spent up to now is 88.7 secs Computing kpt #: 166 total cpu time spent up to now is 89.1 secs Computing kpt #: 167 total cpu time spent up to now is 89.6 secs Computing kpt #: 168 total cpu time spent up to now is 90.1 secs Computing kpt #: 169 total cpu time spent up to now is 90.6 secs Computing kpt #: 170 total cpu time spent up to now is 91.1 secs Computing kpt #: 171 total cpu time spent up to now is 91.6 secs Computing kpt #: 172 total cpu time spent up to now is 92.1 secs Computing kpt #: 173 total cpu time spent up to now is 92.6 secs Computing kpt #: 174 total cpu time spent up to now is 93.1 secs Computing kpt #: 175 total cpu time spent up to now is 93.6 secs Computing kpt #: 176 total cpu time spent up to now is 94.2 secs Computing kpt #: 177 total cpu time spent up to now is 94.8 secs Computing kpt #: 178 total cpu time spent up to now is 95.4 secs Computing kpt #: 179 total cpu time spent up to now is 96.0 secs Computing kpt #: 180 total cpu time spent up to now is 96.5 secs Computing kpt #: 181 total cpu time spent up to now is 97.0 secs Computing kpt #: 182 total cpu time spent up to now is 97.5 secs Computing kpt #: 183 total cpu time spent up to now is 98.0 secs Computing kpt #: 184 total cpu time spent up to now is 98.5 secs Computing kpt #: 185 total cpu time spent up to now is 98.9 secs Computing kpt #: 186 total cpu time spent up to now is 99.4 secs Computing kpt #: 187 total cpu time spent up to now is 99.8 secs Computing kpt #: 188 total cpu time spent up to now is 100.3 secs Computing kpt #: 189 total cpu time spent up to now is 100.7 secs Computing kpt #: 190 total cpu time spent up to now is 101.2 secs Computing kpt #: 191 total cpu time spent up to now is 101.6 secs Computing kpt #: 192 total cpu time spent up to now is 102.0 secs Computing kpt #: 193 total cpu time spent up to now is 102.5 secs Computing kpt #: 194 total cpu time spent up to now is 102.9 secs Computing kpt #: 195 total cpu time spent up to now is 103.4 secs Computing kpt #: 196 total cpu time spent up to now is 103.8 secs Computing kpt #: 197 total cpu time spent up to now is 104.2 secs Computing kpt #: 198 total cpu time spent up to now is 104.7 secs Computing kpt #: 199 total cpu time spent up to now is 105.1 secs Computing kpt #: 200 total cpu time spent up to now is 105.6 secs Computing kpt #: 201 total cpu time spent up to now is 106.1 secs Computing kpt #: 202 total cpu time spent up to now is 106.5 secs Computing kpt #: 203 total cpu time spent up to now is 107.0 secs Computing kpt #: 204 total cpu time spent up to now is 107.5 secs Computing kpt #: 205 total cpu time spent up to now is 108.1 secs Computing kpt #: 206 total cpu time spent up to now is 108.6 secs Computing kpt #: 207 total cpu time spent up to now is 109.2 secs Computing kpt #: 208 total cpu time spent up to now is 109.8 secs Computing kpt #: 209 total cpu time spent up to now is 110.4 secs Computing kpt #: 210 total cpu time spent up to now is 111.0 secs Computing kpt #: 211 total cpu time spent up to now is 111.6 secs Computing kpt #: 212 total cpu time spent up to now is 112.1 secs Computing kpt #: 213 total cpu time spent up to now is 112.5 secs Computing kpt #: 214 total cpu time spent up to now is 113.0 secs Computing kpt #: 215 total cpu time spent up to now is 113.4 secs Computing kpt #: 216 total cpu time spent up to now is 113.9 secs Computing kpt #: 217 total cpu time spent up to now is 114.4 secs Computing kpt #: 218 total cpu time spent up to now is 115.0 secs Computing kpt #: 219 total cpu time spent up to now is 115.6 secs Computing kpt #: 220 total cpu time spent up to now is 116.5 secs Computing kpt #: 221 total cpu time spent up to now is 117.5 secs Computing kpt #: 222 total cpu time spent up to now is 118.5 secs Computing kpt #: 223 total cpu time spent up to now is 119.2 secs Computing kpt #: 224 total cpu time spent up to now is 119.8 secs Computing kpt #: 225 total cpu time spent up to now is 120.4 secs Computing kpt #: 226 total cpu time spent up to now is 121.0 secs Computing kpt #: 227 total cpu time spent up to now is 121.5 secs Computing kpt #: 228 total cpu time spent up to now is 122.1 secs Computing kpt #: 229 total cpu time spent up to now is 122.5 secs Computing kpt #: 230 total cpu time spent up to now is 123.0 secs Computing kpt #: 231 total cpu time spent up to now is 123.5 secs Computing kpt #: 232 total cpu time spent up to now is 124.0 secs Computing kpt #: 233 total cpu time spent up to now is 124.5 secs Computing kpt #: 234 total cpu time spent up to now is 125.0 secs Computing kpt #: 235 total cpu time spent up to now is 125.6 secs Computing kpt #: 236 total cpu time spent up to now is 126.2 secs Computing kpt #: 237 total cpu time spent up to now is 126.8 secs Computing kpt #: 238 total cpu time spent up to now is 127.3 secs Computing kpt #: 239 total cpu time spent up to now is 127.9 secs Computing kpt #: 240 total cpu time spent up to now is 128.4 secs Computing kpt #: 241 total cpu time spent up to now is 128.9 secs Computing kpt #: 242 total cpu time spent up to now is 129.4 secs Computing kpt #: 243 total cpu time spent up to now is 129.9 secs Computing kpt #: 244 total cpu time spent up to now is 130.4 secs Computing kpt #: 245 total cpu time spent up to now is 130.9 secs Computing kpt #: 246 total cpu time spent up to now is 131.4 secs Computing kpt #: 247 total cpu time spent up to now is 131.9 secs Computing kpt #: 248 total cpu time spent up to now is 132.4 secs Computing kpt #: 249 total cpu time spent up to now is 132.9 secs Computing kpt #: 250 total cpu time spent up to now is 133.4 secs Computing kpt #: 251 total cpu time spent up to now is 133.9 secs Computing kpt #: 252 total cpu time spent up to now is 134.5 secs Computing kpt #: 253 total cpu time spent up to now is 135.1 secs Computing kpt #: 254 total cpu time spent up to now is 135.6 secs Computing kpt #: 255 total cpu time spent up to now is 136.2 secs Computing kpt #: 256 total cpu time spent up to now is 136.8 secs Computing kpt #: 257 total cpu time spent up to now is 137.3 secs Computing kpt #: 258 total cpu time spent up to now is 137.7 secs Computing kpt #: 259 total cpu time spent up to now is 138.2 secs Computing kpt #: 260 total cpu time spent up to now is 138.7 secs Computing kpt #: 261 total cpu time spent up to now is 139.2 secs Computing kpt #: 262 total cpu time spent up to now is 139.6 secs Computing kpt #: 263 total cpu time spent up to now is 140.1 secs Computing kpt #: 264 total cpu time spent up to now is 140.5 secs Computing kpt #: 265 total cpu time spent up to now is 140.9 secs Computing kpt #: 266 total cpu time spent up to now is 141.4 secs Computing kpt #: 267 total cpu time spent up to now is 141.8 secs Computing kpt #: 268 total cpu time spent up to now is 142.3 secs Computing kpt #: 269 total cpu time spent up to now is 142.7 secs Computing kpt #: 270 total cpu time spent up to now is 143.1 secs Computing kpt #: 271 total cpu time spent up to now is 143.6 secs Computing kpt #: 272 total cpu time spent up to now is 144.0 secs Computing kpt #: 273 total cpu time spent up to now is 144.5 secs Computing kpt #: 274 total cpu time spent up to now is 144.9 secs Computing kpt #: 275 total cpu time spent up to now is 145.4 secs Computing kpt #: 276 total cpu time spent up to now is 145.8 secs Computing kpt #: 277 total cpu time spent up to now is 146.3 secs Computing kpt #: 278 total cpu time spent up to now is 146.7 secs Computing kpt #: 279 total cpu time spent up to now is 147.2 secs Computing kpt #: 280 total cpu time spent up to now is 147.6 secs Computing kpt #: 281 total cpu time spent up to now is 148.1 secs Computing kpt #: 282 total cpu time spent up to now is 148.7 secs Computing kpt #: 283 total cpu time spent up to now is 149.2 secs Computing kpt #: 284 total cpu time spent up to now is 149.7 secs Computing kpt #: 285 total cpu time spent up to now is 150.2 secs Computing kpt #: 286 total cpu time spent up to now is 150.7 secs Computing kpt #: 287 total cpu time spent up to now is 151.1 secs Computing kpt #: 288 total cpu time spent up to now is 151.5 secs Computing kpt #: 289 total cpu time spent up to now is 151.9 secs ethr = 2.50E-08, avg # of iterations = 22.1 total cpu time spent up to now is 151.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4015 PWs) bands (ev): -5.1698 -5.1698 0.1150 0.1150 0.1260 0.1260 0.1261 0.1261 1.4109 1.4109 1.4110 1.4110 1.4132 1.4132 2.0066 2.0066 2.8024 2.8024 2.8024 2.8024 2.8775 2.8775 5.3566 5.3566 5.4353 5.4353 5.4354 5.4354 8.4935 8.4935 8.4935 8.4935 8.4989 8.4989 9.1462 9.1462 9.1462 9.1462 13.0715 13.0715 13.0715 13.0715 13.1256 13.1256 13.1257 13.1257 13.1262 13.1262 k = 0.0116-0.0067 0.0095 ( 4063 PWs) bands (ev): -5.1688 -5.1688 0.1103 0.1103 0.1208 0.1208 0.1227 0.1227 1.4070 1.4070 1.4159 1.4159 1.4175 1.4175 2.0125 2.0125 2.8017 2.8017 2.8034 2.8034 2.8837 2.8837 5.3576 5.3576 5.4360 5.4360 5.4365 5.4365 8.4901 8.4901 8.4919 8.4919 8.4971 8.4971 9.1395 9.1395 9.1448 9.1448 13.0234 13.0234 13.0422 13.0422 13.1084 13.1084 13.1329 13.1329 13.1731 13.1732 k = 0.0233-0.0134 0.0190 ( 4063 PWs) bands (ev): -5.1658 -5.1658 0.0942 0.0942 0.1077 0.1077 0.1128 0.1128 1.3935 1.3935 1.4307 1.4307 1.4322 1.4322 2.0298 2.0298 2.7998 2.7998 2.8064 2.8064 2.9020 2.9020 5.3609 5.3609 5.4379 5.4379 5.4400 5.4400 8.4801 8.4801 8.4833 8.4833 8.4956 8.4956 9.1197 9.1197 9.1406 9.1406 12.9545 12.9545 12.9796 12.9796 13.1027 13.1027 13.1537 13.1537 13.2400 13.2400 k = 0.0349-0.0201 0.0285 ( 4063 PWs) bands (ev): -5.1608 -5.1608 0.0644 0.0644 0.0903 0.0903 0.0969 0.0969 1.3718 1.3718 1.4549 1.4549 1.4564 1.4564 2.0575 2.0575 2.7968 2.7968 2.8113 2.8113 2.9319 2.9319 5.3662 5.3662 5.4411 5.4411 5.4460 5.4460 8.4636 8.4636 8.4673 8.4673 8.4950 8.4950 9.0871 9.0871 9.1334 9.1334 12.8824 12.8824 12.9091 12.9091 13.1005 13.1005 13.1873 13.1873 13.3086 13.3086 k = 0.0465-0.0269 0.0380 ( 4063 PWs) bands (ev): -5.1537 -5.1537 0.0230 0.0230 0.0684 0.0684 0.0756 0.0756 1.3427 1.3427 1.4878 1.4878 1.4892 1.4892 2.0937 2.0937 2.7931 2.7931 2.8182 2.8182 2.9722 2.9722 5.3735 5.3735 5.4455 5.4455 5.4550 5.4550 8.4407 8.4407 8.4448 8.4448 8.4944 8.4944 9.0426 9.0426 9.1233 9.1233 12.8075 12.8075 12.8348 12.8348 13.0987 13.0987 13.2320 13.2320 13.3779 13.3779 k = 0.0581-0.0336 0.0475 ( 4071 PWs) bands (ev): -5.1447 -5.1447 -0.0279 -0.0279 0.0420 0.0420 0.0496 0.0496 1.3074 1.3074 1.5285 1.5285 1.5299 1.5299 2.1363 2.1363 2.7894 2.7894 2.8271 2.8271 3.0219 3.0219 5.3826 5.3826 5.4513 5.4513 5.4673 5.4673 8.4117 8.4117 8.4163 8.4163 8.4938 8.4938 8.9871 8.9871 9.1100 9.1100 12.7296 12.7296 12.7572 12.7572 13.0967 13.0967 13.2857 13.2857 13.4464 13.4464 k = 0.0698-0.0403 0.0570 ( 4095 PWs) bands (ev): -5.1338 -5.1338 -0.0865 -0.0865 0.0120 0.0120 0.0199 0.0199 1.2672 1.2672 1.5763 1.5763 1.5776 1.5776 2.1825 2.1825 2.7866 2.7866 2.8380 2.8380 3.0798 3.0798 5.3933 5.3933 5.4583 5.4583 5.4837 5.4837 8.3770 8.3770 8.3820 8.3820 8.4929 8.4929 8.9216 8.9216 9.0933 9.0933 12.6483 12.6483 12.6759 12.6759 13.0945 13.0945 13.3450 13.3450 13.5072 13.5072 k = 0.0814-0.0470 0.0665 ( 4095 PWs) bands (ev): -5.1209 -5.1209 -0.1516 -0.1516 -0.0210 -0.0210 -0.0129 -0.0129 1.2231 1.2231 1.6303 1.6303 1.6315 1.6315 2.2292 2.2292 2.7864 2.7864 2.8508 2.8508 3.1447 3.1447 5.4053 5.4053 5.4666 5.4666 5.5048 5.5048 8.3369 8.3369 8.3425 8.3425 8.4919 8.4919 8.8474 8.8474 9.0732 9.0732 12.5633 12.5633 12.5907 12.5907 13.0921 13.0921 13.4059 13.4059 13.5222 13.5222 k = 0.0930-0.0537 0.0760 ( 4095 PWs) bands (ev): -5.1060 -5.1060 -0.2216 -0.2216 -0.0563 -0.0563 -0.0479 -0.0479 1.1759 1.1759 1.6897 1.6897 1.6909 1.6909 2.2725 2.2725 2.7913 2.7913 2.8655 2.8655 3.2156 3.2156 5.4184 5.4184 5.4763 5.4763 5.5312 5.5312 8.2919 8.2919 8.2981 8.2981 8.4905 8.4905 8.7655 8.7655 9.0492 9.0492 12.4742 12.4742 12.5013 12.5013 13.0894 13.0894 13.4633 13.4633 13.4814 13.4814 k = 0.1047-0.0604 0.0854 ( 4083 PWs) bands (ev): -5.0892 -5.0892 -0.2956 -0.2956 -0.0933 -0.0933 -0.0845 -0.0845 1.1267 1.1267 1.7539 1.7539 1.7551 1.7551 2.3080 2.3080 2.8044 2.8044 2.8822 2.8822 3.2918 3.2918 5.4324 5.4324 5.4872 5.4872 5.5636 5.5636 8.2423 8.2423 8.2492 8.2492 8.4889 8.4889 8.6770 8.6770 9.0213 9.0213 12.3807 12.3807 12.4075 12.4075 13.0864 13.0864 13.4254 13.4254 13.5125 13.5125 k = 0.1163-0.0671 0.0949 ( 4083 PWs) bands (ev): -5.0706 -5.0706 -0.3725 -0.3725 -0.1313 -0.1313 -0.1223 -0.1223 1.0760 1.0760 1.8223 1.8223 1.8234 1.8234 2.3317 2.3317 2.8285 2.8285 2.9009 2.9009 3.3724 3.3724 5.4474 5.4474 5.4994 5.4994 5.6022 5.6022 8.1886 8.1886 8.1962 8.1962 8.4868 8.4868 8.5829 8.5829 8.9893 8.9893 12.2828 12.2828 12.3091 12.3091 13.0832 13.0832 13.3643 13.3643 13.5514 13.5514 k = 0.1279-0.0738 0.1044 ( 4076 PWs) bands (ev): -5.0501 -5.0501 -0.4517 -0.4517 -0.1701 -0.1701 -0.1608 -0.1608 1.0245 1.0245 1.8944 1.8944 1.8955 1.8955 2.3413 2.3413 2.8655 2.8655 2.9214 2.9214 3.4569 3.4569 5.4634 5.4634 5.5130 5.5130 5.6474 5.6474 8.1313 8.1313 8.1398 8.1398 8.4822 8.4822 8.4863 8.4863 8.9529 8.9529 12.1801 12.1801 12.2060 12.2060 13.0798 13.0798 13.3010 13.3010 13.5805 13.5805 k = 0.1395-0.0806 0.1139 ( 4072 PWs) bands (ev): -5.0278 -5.0278 -0.5323 -0.5323 -0.2092 -0.2092 -0.1996 -0.1996 0.9725 0.9725 1.9698 1.9698 1.9709 1.9709 2.3366 2.3366 2.9147 2.9147 2.9439 2.9439 3.5446 3.5446 5.4804 5.4804 5.5278 5.5278 5.6992 5.6992 8.0709 8.0709 8.0802 8.0802 8.3814 8.3814 8.4815 8.4815 8.9121 8.9121 12.0728 12.0728 12.0982 12.0982 13.0763 13.0763 13.2367 13.2367 13.6020 13.6020 k = 0.1512-0.0873 0.1234 ( 4072 PWs) bands (ev): -5.0038 -5.0038 -0.6139 -0.6139 -0.2482 -0.2482 -0.2383 -0.2383 0.9206 0.9206 2.0481 2.0481 2.0492 2.0492 2.3195 2.3195 2.9682 2.9682 2.9739 2.9739 3.6351 3.6351 5.4986 5.4986 5.5439 5.5439 5.7577 5.7577 8.0077 8.0077 8.0181 8.0181 8.2756 8.2756 8.4779 8.4779 8.8666 8.8666 11.9609 11.9609 11.9856 11.9856 13.0726 13.0726 13.1726 13.1726 13.6180 13.6180 k = 0.1628-0.0940 0.1329 ( 4072 PWs) bands (ev): -4.9781 -4.9781 -0.6960 -0.6960 -0.2871 -0.2871 -0.2768 -0.2768 0.8690 0.8690 2.1289 2.1289 2.1300 2.1300 2.2924 2.2924 2.9944 2.9944 3.0407 3.0407 3.7281 3.7281 5.5179 5.5179 5.5613 5.5613 5.8228 5.8228 7.9423 7.9423 7.9538 7.9538 8.1675 8.1675 8.4737 8.4737 8.8165 8.8165 11.8444 11.8444 11.8685 11.8685 13.0688 13.0688 13.1093 13.1093 13.6303 13.6303 k = 0.1744-0.1007 0.1424 ( 4064 PWs) bands (ev): -4.9507 -4.9507 -0.7783 -0.7783 -0.3254 -0.3254 -0.3149 -0.3149 0.8180 0.8180 2.2119 2.2119 2.2131 2.2131 2.2573 2.2573 3.0224 3.0224 3.1129 3.1129 3.8231 3.8231 5.5385 5.5385 5.5800 5.5800 5.8943 5.8943 7.8752 7.8752 7.8878 7.8878 8.0574 8.0574 8.4687 8.4687 8.7617 8.7617 11.7235 11.7235 11.7470 11.7470 13.0474 13.0474 13.0649 13.0649 13.6399 13.6399 k = 0.1860-0.1074 0.1519 ( 4064 PWs) bands (ev): -4.9217 -4.9217 -0.8603 -0.8603 -0.3631 -0.3631 -0.3522 -0.3522 0.7678 0.7678 2.2158 2.2158 2.2971 2.2971 2.2983 2.2983 3.0523 3.0523 3.1888 3.1888 3.9199 3.9199 5.5602 5.5602 5.5998 5.5998 5.9720 5.9720 7.8067 7.8067 7.8205 7.8205 7.9459 7.9459 8.4630 8.4630 8.7024 8.7024 11.5985 11.5985 11.6213 11.6213 12.9875 12.9875 13.0610 13.0610 13.6477 13.6477 k = 0.1977-0.1141 0.1614 ( 4076 PWs) bands (ev): -4.8912 -4.8912 -0.9418 -0.9418 -0.4000 -0.4000 -0.3888 -0.3888 0.7186 0.7186 2.1694 2.1694 2.3839 2.3839 2.3851 2.3851 3.0839 3.0839 3.2673 3.2673 4.0182 4.0182 5.5831 5.5831 5.6207 5.6207 6.0554 6.0554 7.7374 7.7374 7.7526 7.7526 7.8335 7.8335 8.4563 8.4563 8.6386 8.6386 11.4695 11.4695 11.4917 11.4917 12.9299 12.9299 13.0571 13.0571 13.6543 13.6543 k = 0.2093-0.1208 0.1709 ( 4076 PWs) bands (ev): -4.8593 -4.8593 -1.0227 -1.0227 -0.4360 -0.4360 -0.4245 -0.4245 0.6705 0.6705 2.1191 2.1191 2.4723 2.4723 2.4736 2.4736 3.1172 3.1172 3.3478 3.3478 4.1177 4.1177 5.6072 5.6072 5.6427 5.6427 6.1440 6.1440 7.6677 7.6677 7.6843 7.6843 7.7207 7.7207 8.4486 8.4486 8.5706 8.5706 11.3370 11.3370 11.3585 11.3585 12.8750 12.8750 13.0533 13.0533 13.6599 13.6599 k = 0.2209-0.1276 0.1804 ( 4072 PWs) bands (ev): -4.8260 -4.8260 -1.1027 -1.1027 -0.4710 -0.4710 -0.4591 -0.4591 0.6238 0.6238 2.0658 2.0658 2.5620 2.5620 2.5634 2.5634 3.1523 3.1523 3.4298 3.4298 4.2181 4.2181 5.6322 5.6322 5.6656 5.6656 6.2372 6.2372 7.5982 7.5982 7.6076 7.6076 7.6163 7.6163 8.4399 8.4399 8.4987 8.4987 11.2012 11.2012 11.2220 11.2220 12.8228 12.8228 13.0495 13.0495 13.6647 13.6647 k = 0.2326-0.1343 0.1899 ( 4072 PWs) bands (ev): -4.7913 -4.7913 -1.1816 -1.1816 -0.5048 -0.5048 -0.4927 -0.4927 0.5784 0.5784 2.0100 2.0100 2.6528 2.6528 2.6543 2.6543 3.1891 3.1891 3.5131 3.5131 4.3192 4.3192 5.6580 5.6580 5.6892 5.6892 6.3343 6.3343 7.4947 7.4947 7.5293 7.5293 7.5490 7.5490 8.4234 8.4234 8.4300 8.4300 11.0625 11.0625 11.0827 11.0827 12.7735 12.7735 13.0458 13.0458 13.6691 13.6691 k = 0.2442-0.1410 0.1994 ( 4064 PWs) bands (ev): -4.7555 -4.7555 -1.2592 -1.2592 -0.5375 -0.5375 -0.5251 -0.5251 0.5345 0.5345 1.9525 1.9525 2.7445 2.7445 2.7461 2.7461 3.2274 3.2274 3.5974 3.5974 4.4207 4.4207 5.6845 5.6845 5.7134 5.7134 6.4343 6.4343 7.3823 7.3823 7.4616 7.4616 7.4830 7.4830 8.3452 8.3452 8.4188 8.4188 10.9211 10.9211 10.9408 10.9408 12.7271 12.7271 13.0422 13.0422 13.6730 13.6730 k = 0.2558-0.1477 0.2089 ( 4068 PWs) bands (ev): -4.7187 -4.7187 -1.3356 -1.3356 -0.5690 -0.5690 -0.5563 -0.5563 0.4922 0.4922 1.8938 1.8938 2.8368 2.8368 2.8386 2.8386 3.2673 3.2673 3.6828 3.6828 4.5224 4.5224 5.7113 5.7113 5.7377 5.7377 6.5361 6.5361 7.2706 7.2706 7.3957 7.3957 7.4190 7.4190 8.2651 8.2651 8.4064 8.4064 10.7776 10.7776 10.7967 10.7967 12.6835 12.6835 13.0388 13.0388 13.6766 13.6766 k = 0.2674-0.1544 0.2184 ( 4076 PWs) bands (ev): -4.6808 -4.6808 -1.4104 -1.4104 -0.5992 -0.5992 -0.5862 -0.5862 0.4516 0.4516 1.8344 1.8344 2.9296 2.9296 2.9315 2.9315 3.3087 3.3087 3.7691 3.7691 4.6241 4.6241 5.7381 5.7381 5.7618 5.7618 6.6382 6.6382 7.1600 7.1600 7.3324 7.3324 7.3577 7.3577 8.1840 8.1840 8.3926 8.3926 10.6323 10.6323 10.6508 10.6508 12.6428 12.6428 13.0355 13.0355 13.6798 13.6798 k = 0.2791-0.1611 0.2279 ( 4076 PWs) bands (ev): -4.6421 -4.6421 -1.4837 -1.4837 -0.6281 -0.6281 -0.6148 -0.6148 0.4127 0.4127 1.7749 1.7749 3.0227 3.0227 3.0247 3.0247 3.3514 3.3514 3.8564 3.8564 4.7254 4.7254 5.7642 5.7642 5.7853 5.7853 6.7385 6.7385 7.0505 7.0505 7.2725 7.2725 7.2998 7.2998 8.1038 8.1038 8.3773 8.3773 10.4854 10.4854 10.5035 10.5035 12.6047 12.6047 13.0324 13.0324 13.6829 13.6829 k = 0.2907-0.1678 0.2374 ( 4068 PWs) bands (ev): -4.6028 -4.6028 -1.5552 -1.5552 -0.6556 -0.6556 -0.6420 -0.6420 0.3755 0.3755 1.7157 1.7157 3.1158 3.1158 3.1179 3.1179 3.3955 3.3955 3.9448 3.9448 4.8261 4.8261 5.7892 5.7892 5.8074 5.8074 6.8343 6.8343 6.9426 6.9426 7.2169 7.2169 7.2464 7.2464 8.0268 8.0268 8.3606 8.3606 10.3375 10.3375 10.3551 10.3551 12.5692 12.5692 13.0294 13.0294 13.6857 13.6857 k = 0.3023-0.1745 0.2468 ( 4076 PWs) bands (ev): -4.5629 -4.5629 -1.6249 -1.6249 -0.6818 -0.6818 -0.6679 -0.6679 0.3401 0.3401 1.6572 1.6572 3.2085 3.2085 3.2109 3.2109 3.4408 3.4408 4.0343 4.0343 4.9259 4.9259 5.8120 5.8120 5.8274 5.8274 6.8364 6.8364 6.9214 6.9214 7.1668 7.1668 7.1984 7.1984 7.9568 7.9568 8.3424 8.3424 10.1888 10.1888 10.2061 10.2061 12.5360 12.5360 13.0267 13.0267 13.6884 13.6884 k = 0.3140-0.1813 0.2563 ( 4084 PWs) bands (ev): -4.5227 -4.5227 -1.6927 -1.6927 -0.7065 -0.7065 -0.6923 -0.6923 0.3066 0.3066 1.5998 1.5998 3.3008 3.3008 3.3033 3.3033 3.4871 3.4871 4.1249 4.1249 5.0245 5.0245 5.8319 5.8319 5.8444 5.8444 6.7321 6.7321 6.9935 6.9935 7.1234 7.1234 7.1571 7.1571 7.8996 7.8996 8.3228 8.3228 10.0397 10.0397 10.0567 10.0567 12.5049 12.5049 13.0242 13.0242 13.6909 13.6909 k = 0.3256-0.1880 0.2658 ( 4092 PWs) bands (ev): -4.4823 -4.4823 -1.7583 -1.7583 -0.7299 -0.7299 -0.7154 -0.7154 0.2750 0.2750 1.5440 1.5440 3.3924 3.3924 3.3949 3.3949 3.5342 3.5342 4.2168 4.2168 5.1215 5.1215 5.8477 5.8477 5.8575 5.8575 6.6301 6.6301 7.0423 7.0423 7.0882 7.0882 7.1237 7.1237 7.8631 7.8631 8.3017 8.3017 9.8906 9.8906 9.9074 9.9074 12.4759 12.4759 13.0219 13.0219 13.6932 13.6932 k = 0.3372-0.1947 0.2753 ( 4092 PWs) bands (ev): -4.4420 -4.4420 -1.8218 -1.8218 -0.7517 -0.7517 -0.7371 -0.7371 0.2453 0.2453 1.4900 1.4900 3.4828 3.4828 3.4854 3.4854 3.5821 3.5821 4.3099 4.3099 5.2165 5.2165 5.8582 5.8582 5.8657 5.8657 6.5305 6.5305 7.0584 7.0584 7.0636 7.0636 7.0995 7.0995 7.8550 7.8550 8.2794 8.2794 9.7418 9.7418 9.7584 9.7584 12.4487 12.4487 13.0197 13.0197 13.6953 13.6953 k = 0.3488-0.2014 0.2848 ( 4084 PWs) bands (ev): -4.4020 -4.4020 -1.8828 -1.8828 -0.7721 -0.7721 -0.7572 -0.7572 0.2176 0.2176 1.4382 1.4382 3.5718 3.5718 3.5745 3.5745 3.6305 3.6305 4.4043 4.4043 5.3092 5.3092 5.8626 5.8626 5.8680 5.8680 6.4338 6.4338 7.0421 7.0421 7.0476 7.0476 7.0858 7.0858 7.8782 7.8782 8.2558 8.2558 9.5936 9.5936 9.6102 9.6102 12.4231 12.4231 13.0178 13.0178 13.6974 13.6974 k = 0.3605-0.2081 0.2943 ( 4084 PWs) bands (ev): -4.3626 -4.3626 -1.9412 -1.9412 -0.7910 -0.7910 -0.7759 -0.7759 0.1918 0.1918 1.3889 1.3889 3.6590 3.6590 3.6617 3.6617 3.6791 3.6791 4.5001 4.5001 5.3990 5.3990 5.8600 5.8600 5.8640 5.8640 6.3401 6.3401 6.9946 6.9946 7.0441 7.0441 7.0834 7.0834 7.9275 7.9275 8.2311 8.2311 9.4464 9.4464 9.4630 9.4630 12.3991 12.3991 13.0161 13.0161 13.6992 13.6992 k = 0.3721-0.2148 0.3038 ( 4080 PWs) bands (ev): -4.3241 -4.3241 -1.9968 -1.9968 -0.8085 -0.8085 -0.7932 -0.7932 0.1680 0.1680 1.3425 1.3425 3.7276 3.7276 3.7439 3.7439 3.7466 3.7466 4.5972 4.5972 5.4855 5.4855 5.8503 5.8503 5.8535 5.8535 6.2501 6.2501 6.9246 6.9246 7.0534 7.0534 7.0928 7.0928 7.9943 7.9943 8.2057 8.2057 9.3004 9.3004 9.3172 9.3172 12.3764 12.3764 13.0145 13.0145 13.7010 13.7010 k = 0.3837-0.2215 0.3133 ( 4084 PWs) bands (ev): -4.2868 -4.2868 -2.0493 -2.0493 -0.8244 -0.8244 -0.8090 -0.8090 0.1462 0.1462 1.2992 1.2992 3.7756 3.7756 3.8261 3.8261 3.8287 3.8287 4.6956 4.6956 5.5681 5.5681 5.8337 5.8337 5.8368 5.8368 6.1639 6.1639 6.8398 6.8398 7.0753 7.0753 7.1141 7.1141 8.0703 8.0703 8.1798 8.1798 9.1561 9.1561 9.1731 9.1731 12.3552 12.3552 13.0131 13.0131 13.7026 13.7026 k = 0.3953-0.2283 0.3228 ( 4080 PWs) bands (ev): -4.2512 -4.2512 -2.0985 -2.0985 -0.8389 -0.8389 -0.8232 -0.8232 0.1265 0.1265 1.2592 1.2592 3.8226 3.8226 3.9051 3.9051 3.9075 3.9075 4.7954 4.7954 5.6463 5.6463 5.8112 5.8112 5.8146 5.8146 6.0823 6.0823 6.7454 6.7454 7.1092 7.1092 7.1469 7.1469 8.1497 8.1497 8.1537 8.1537 9.0138 9.0138 9.0311 9.0311 12.3353 12.3353 13.0119 13.0119 13.7040 13.7040 k = 0.4070-0.2350 0.3323 ( 4084 PWs) bands (ev): -4.2176 -4.2176 -2.1440 -2.1440 -0.8518 -0.8518 -0.8360 -0.8360 0.1088 0.1088 1.2228 1.2228 3.8682 3.8682 3.9801 3.9801 3.9823 3.9823 4.8964 4.8964 5.7193 5.7193 5.7840 5.7840 5.7882 5.7882 6.0057 6.0057 6.6447 6.6447 7.1544 7.1544 7.1906 7.1906 8.1279 8.1279 8.2283 8.2283 8.8738 8.8738 8.8915 8.8915 12.3169 12.3169 13.0109 13.0109 13.7053 13.7053 k = 0.4186-0.2417 0.3418 ( 4092 PWs) bands (ev): -4.1864 -4.1864 -2.1855 -2.1855 -0.8632 -0.8632 -0.8473 -0.8473 0.0931 0.0931 1.1902 1.1902 3.9115 3.9115 4.0504 4.0504 4.0523 4.0523 4.9987 4.9987 5.7537 5.7537 5.7589 5.7589 5.7864 5.7864 5.9348 5.9348 6.5401 6.5401 7.2099 7.2099 7.2443 7.2443 8.1030 8.1030 8.3032 8.3032 8.7366 8.7366 8.7548 8.7548 12.2999 12.2999 13.0099 13.0099 13.7065 13.7065 k = 0.4302-0.2484 0.3513 ( 4092 PWs) bands (ev): -4.1580 -4.1580 -2.2225 -2.2225 -0.8731 -0.8731 -0.8571 -0.8571 0.0796 0.0796 1.1615 1.1615 3.9519 3.9519 4.1151 4.1151 4.1166 4.1166 5.1021 5.1021 5.7220 5.7220 5.7284 5.7284 5.8469 5.8469 5.8705 5.8705 6.4328 6.4328 7.2745 7.2745 7.3069 7.3069 8.0794 8.0794 8.3719 8.3719 8.6028 8.6028 8.6215 8.6215 12.2846 12.2846 13.0092 13.0092 13.7075 13.7075 k = 0.4419-0.2551 0.3608 ( 4092 PWs) bands (ev): -4.1330 -4.1330 -2.2548 -2.2548 -0.8815 -0.8815 -0.8654 -0.8654 0.0680 0.0680 1.1370 1.1370 3.9885 3.9885 4.1731 4.1731 4.1742 4.1742 5.2064 5.2064 5.6906 5.6906 5.6983 5.6983 5.8136 5.8136 5.9000 5.9000 6.3242 6.3242 7.3471 7.3471 7.3773 7.3773 8.0579 8.0579 8.4300 8.4300 8.4757 8.4757 8.4921 8.4921 12.2711 12.2711 13.0085 13.0085 13.7083 13.7083 k = 0.4535-0.2618 0.3703 ( 4108 PWs) bands (ev): -4.1118 -4.1118 -2.2819 -2.2819 -0.8884 -0.8884 -0.8722 -0.8722 0.0586 0.0586 1.1168 1.1168 4.0204 4.0204 4.2232 4.2232 4.2238 4.2238 5.3112 5.3112 5.6615 5.6615 5.6704 5.6704 5.7651 5.7651 5.9448 5.9448 6.2151 6.2151 7.4262 7.4262 7.4541 7.4541 8.0391 8.0391 8.3447 8.3447 8.3676 8.3676 8.4873 8.4873 12.2596 12.2596 13.0080 13.0080 13.7090 13.7090 k = 0.4651-0.2685 0.3798 ( 4088 PWs) bands (ev): -4.0948 -4.0948 -2.3034 -2.3034 -0.8938 -0.8938 -0.8775 -0.8775 0.0513 0.0513 1.1009 1.1009 4.0466 4.0466 4.2642 4.2642 4.2644 4.2644 5.4160 5.4160 5.6364 5.6364 5.6464 5.6464 5.7260 5.7260 5.9806 5.9806 6.1066 6.1066 7.5101 7.5101 7.5355 7.5355 8.0236 8.0236 8.2256 8.2256 8.2495 8.2495 8.5285 8.5285 12.2505 12.2505 13.0076 13.0076 13.7096 13.7096 k = 0.4767-0.2752 0.3893 ( 4096 PWs) bands (ev): -4.0823 -4.0823 -2.3191 -2.3191 -0.8976 -0.8976 -0.8813 -0.8813 0.0460 0.0460 1.0895 1.0895 4.0661 4.0661 4.2945 4.2945 4.2946 4.2946 5.5188 5.5188 5.6172 5.6172 5.6279 5.6279 5.6973 5.6973 6.0009 6.0009 6.0067 6.0067 7.5951 7.5951 7.6176 7.6176 8.0121 8.0121 8.1154 8.1154 8.1413 8.1413 8.5589 8.5589 12.2437 12.2437 13.0073 13.0073 13.7100 13.7100 k = 0.4884-0.2820 0.3988 ( 4088 PWs) bands (ev): -4.0747 -4.0747 -2.3285 -2.3285 -0.8999 -0.8999 -0.8835 -0.8835 0.0429 0.0429 1.0826 1.0826 4.0782 4.0782 4.3131 4.3131 4.3135 4.3135 5.6026 5.6026 5.6156 5.6156 5.6162 5.6162 5.6796 5.6796 5.9046 5.9046 6.0226 6.0226 7.6713 7.6713 7.6903 7.6903 8.0050 8.0050 8.0240 8.0240 8.0530 8.0530 8.5775 8.5775 12.2396 12.2396 13.0071 13.0071 13.7102 13.7102 k = 0.5000-0.2887 0.4082 ( 4088 PWs) bands (ev): -4.0722 -4.0722 -2.3317 -2.3317 -0.9006 -0.9006 -0.8843 -0.8843 0.0418 0.0418 1.0803 1.0803 4.0823 4.0823 4.3193 4.3193 4.3198 4.3198 5.6001 5.6001 5.6122 5.6122 5.6650 5.6650 5.6737 5.6737 5.8529 5.8529 6.0280 6.0280 7.7079 7.7079 7.7244 7.7244 7.9824 7.9824 8.0027 8.0027 8.0136 8.0136 8.5837 8.5837 12.2382 12.2382 13.0070 13.0070 13.7103 13.7103 k = 0.5000-0.2887 0.4082 ( 4088 PWs) bands (ev): -4.0722 -4.0722 -2.3317 -2.3317 -0.9006 -0.9006 -0.8843 -0.8843 0.0418 0.0418 1.0803 1.0803 4.0823 4.0823 4.3193 4.3193 4.3198 4.3198 5.6001 5.6001 5.6122 5.6122 5.6650 5.6650 5.6737 5.6737 5.8529 5.8529 6.0280 6.0280 7.7079 7.7079 7.7244 7.7244 7.9824 7.9824 8.0027 8.0027 8.0136 8.0136 8.5837 8.5837 12.2382 12.2382 13.0070 13.0070 13.7103 13.7103 k = 0.5000-0.2756 0.4175 ( 4088 PWs) bands (ev): -4.0719 -4.0719 -2.3308 -2.3308 -0.9055 -0.9055 -0.8888 -0.8888 0.0505 0.0505 1.0852 1.0852 4.0791 4.0791 4.3057 4.3057 4.3199 4.3199 5.5822 5.5822 5.6075 5.6075 5.6680 5.6680 5.6824 5.6824 5.8790 5.8790 6.0266 6.0266 7.7085 7.7085 7.7251 7.7251 7.9783 7.9783 7.9994 7.9994 8.0154 8.0154 8.5895 8.5895 12.2405 12.2405 13.0056 13.0056 13.7071 13.7071 k = 0.5000-0.2624 0.4268 ( 4092 PWs) bands (ev): -4.0710 -4.0710 -2.3280 -2.3280 -0.9220 -0.9220 -0.8997 -0.8997 0.0758 0.0758 1.0996 1.0996 4.0695 4.0695 4.2655 4.2655 4.3208 4.3208 5.5326 5.5326 5.6064 5.6064 5.6684 5.6684 5.7158 5.7158 5.9400 5.9400 6.0226 6.0226 7.7097 7.7097 7.7276 7.7276 7.9676 7.9676 7.9899 7.9899 8.0186 8.0186 8.6067 8.6067 12.2470 12.2470 13.0008 13.0008 13.6977 13.6977 k = 0.5000-0.2493 0.4361 ( 4104 PWs) bands (ev): -4.0696 -4.0696 -2.3234 -2.3234 -0.9508 -0.9508 -0.9141 -0.9141 0.1157 0.1157 1.1233 1.1233 4.0534 4.0534 4.2029 4.2029 4.3223 4.3223 5.4743 5.4743 5.6062 5.6062 5.6676 5.6676 5.7688 5.7688 6.0156 6.0156 6.0162 6.0162 7.7102 7.7102 7.7334 7.7334 7.9526 7.9526 7.9746 7.9746 8.0213 8.0213 8.6351 8.6351 12.2572 12.2572 12.9915 12.9915 13.6829 13.6829 k = 0.5000-0.2362 0.4454 ( 4104 PWs) bands (ev): -4.0677 -4.0677 -2.3170 -2.3170 -0.9891 -0.9891 -0.9320 -0.9320 0.1681 0.1681 1.1557 1.1557 4.0305 4.0305 4.1224 4.1224 4.3244 4.3244 5.4163 5.4163 5.6060 5.6060 5.6662 5.6662 5.8360 5.8360 6.0070 6.0070 6.0983 6.0983 7.7097 7.7097 7.7427 7.7427 7.9335 7.9335 7.9543 7.9543 8.0225 8.0225 8.6746 8.6746 12.2699 12.2699 12.9757 12.9757 13.6640 13.6640 k = 0.5000-0.2231 0.4546 ( 4102 PWs) bands (ev): -4.0653 -4.0653 -2.3086 -2.3086 -1.0339 -1.0339 -0.9534 -0.9534 0.2307 0.2307 1.1963 1.1963 4.0007 4.0007 4.0284 4.0284 4.3270 4.3270 5.3621 5.3621 5.6059 5.6059 5.6645 5.6645 5.9131 5.9131 5.9958 5.9958 6.1839 6.1839 7.7088 7.7088 7.7550 7.7550 7.9098 7.9098 7.9305 7.9305 8.0219 8.0219 8.7246 8.7246 12.2838 12.2838 12.9508 12.9508 13.6427 13.6427 k = 0.5000-0.2099 0.4639 ( 4108 PWs) bands (ev): -4.0625 -4.0625 -2.2985 -2.2985 -1.0834 -1.0834 -0.9777 -0.9777 0.3013 0.3013 1.2442 1.2442 3.9243 3.9243 3.9638 3.9638 4.3301 4.3301 5.3132 5.3132 5.6057 5.6057 5.6623 5.6623 5.9828 5.9828 5.9964 5.9964 6.2708 6.2708 7.7080 7.7080 7.7699 7.7699 7.8809 7.8809 7.9049 7.9049 8.0196 8.0196 8.7849 8.7849 12.2971 12.2971 12.9134 12.9134 13.6213 13.6213 k = 0.5000-0.1968 0.4732 ( 4096 PWs) bands (ev): -4.0592 -4.0592 -2.2865 -2.2865 -1.1357 -1.1357 -1.0043 -1.0043 0.3787 0.3787 1.2989 1.2989 3.8129 3.8129 3.9200 3.9200 4.3337 4.3337 5.2706 5.2706 5.6055 5.6055 5.6599 5.6599 5.9683 5.9683 6.0832 6.0832 6.3579 6.3579 7.7076 7.7076 7.7867 7.7867 7.8469 7.8469 7.8780 7.8780 8.0155 8.0155 8.8549 8.8549 12.3078 12.3078 12.8603 12.8603 13.6022 13.6022 k = 0.5000-0.1837 0.4825 ( 4096 PWs) bands (ev): -4.0556 -4.0556 -2.2726 -2.2726 -1.1898 -1.1898 -1.0326 -1.0326 0.4616 0.4616 1.3594 1.3594 3.6961 3.6961 3.8693 3.8693 4.3376 4.3376 5.2345 5.2345 5.6054 5.6054 5.6573 5.6573 5.9525 5.9525 6.1717 6.1717 6.4442 6.4442 7.7080 7.7080 7.8047 7.8047 7.8093 7.8093 7.8496 7.8496 8.0099 8.0099 8.9344 8.9344 12.3139 12.3139 12.7895 12.7895 13.5881 13.5881 k = 0.5000-0.1706 0.4918 ( 4084 PWs) bands (ev): -4.0518 -4.0518 -2.2569 -2.2569 -1.2448 -1.2448 -1.0617 -1.0617 0.5491 0.5491 1.4251 1.4251 3.5755 3.5755 3.8122 3.8122 4.3419 4.3419 5.2048 5.2048 5.6053 5.6053 5.6544 5.6544 5.9360 5.9360 6.2604 6.2604 6.5289 6.5289 7.7093 7.7093 7.7689 7.7689 7.8164 7.8164 7.8271 7.8271 8.0027 8.0027 9.0228 9.0228 12.3137 12.3137 12.7005 12.7005 13.5816 13.5816 k = 0.5000-0.1575 0.5010 ( 4090 PWs) bands (ev): -4.0477 -4.0477 -2.2394 -2.2394 -1.3001 -1.3001 -1.0912 -1.0912 0.6407 0.6407 1.4952 1.4952 3.4521 3.4521 3.7493 3.7493 4.3463 4.3463 5.1812 5.1812 5.6053 5.6053 5.6514 5.6514 5.9189 5.9189 6.3482 6.3482 6.6111 6.6111 7.7113 7.7113 7.7277 7.7277 7.7857 7.7857 7.8453 7.8453 7.9940 7.9940 9.1198 9.1198 12.3060 12.3060 12.5948 12.5948 13.5844 13.5844 k = 0.5000-0.1443 0.5103 ( 4094 PWs) bands (ev): -4.0435 -4.0435 -2.2200 -2.2200 -1.3551 -1.3551 -1.1204 -1.1204 0.7358 0.7358 1.5690 1.5690 3.3268 3.3268 3.6812 3.6812 4.3510 4.3510 5.1631 5.1631 5.6054 5.6054 5.6482 5.6482 5.9017 5.9017 6.4345 6.4345 6.6901 6.6901 7.6848 7.6848 7.7158 7.7158 7.7511 7.7511 7.8655 7.8655 7.9841 7.9841 9.2248 9.2248 12.2903 12.2903 12.4749 12.4749 13.5976 13.5976 k = 0.5000-0.1312 0.5196 ( 4096 PWs) bands (ev): -4.0393 -4.0393 -2.1988 -2.1988 -1.4097 -1.4097 -1.1487 -1.1487 0.8341 0.8341 1.6458 1.6458 3.2003 3.2003 3.6087 3.6087 4.3557 4.3557 5.1500 5.1500 5.6055 5.6055 5.6450 5.6450 5.8846 5.8846 6.5189 6.5189 6.7650 6.7650 7.6438 7.6438 7.7136 7.7136 7.7211 7.7211 7.8855 7.8855 7.9731 7.9731 9.3374 9.3374 12.2664 12.2664 12.3442 12.3442 13.6209 13.6209 k = 0.5000-0.1181 0.5289 ( 4098 PWs) bands (ev): -4.0352 -4.0352 -2.1758 -2.1758 -1.4634 -1.4634 -1.1757 -1.1757 0.9352 0.9352 1.7250 1.7250 3.0731 3.0731 3.5328 3.5328 4.3603 4.3603 5.1410 5.1410 5.6057 5.6057 5.6417 5.6417 5.8681 5.8681 6.6009 6.6009 6.8349 6.8349 7.6046 7.6046 7.6749 7.6749 7.7267 7.7267 7.9050 7.9050 7.9610 7.9610 9.4572 9.4572 12.1973 12.1973 12.2437 12.2437 13.6534 13.6534 k = 0.5000-0.1050 0.5381 ( 4098 PWs) bands (ev): -4.0312 -4.0312 -2.1509 -2.1509 -1.5160 -1.5160 -1.2010 -1.2010 1.0390 1.0390 1.8057 1.8057 2.9455 2.9455 3.4544 3.4544 4.3648 4.3648 5.1353 5.1353 5.6061 5.6061 5.6385 5.6385 5.8525 5.8525 6.6805 6.6805 6.8989 6.8989 7.5681 7.5681 7.6337 7.6337 7.7340 7.7340 7.9236 7.9236 7.9481 7.9481 9.5836 9.5836 12.0519 12.0519 12.2083 12.2083 13.6934 13.6934 k = 0.5000-0.0919 0.5474 ( 4098 PWs) bands (ev): -4.0274 -4.0274 -2.1242 -2.1242 -1.5675 -1.5675 -1.2242 -1.2242 1.1452 1.1452 1.8872 1.8872 2.8180 2.8180 3.3746 3.3746 4.3691 4.3691 5.1324 5.1324 5.6066 5.6066 5.6353 5.6353 5.8379 5.8379 6.7575 6.7575 6.9559 6.9559 7.5355 7.5355 7.5904 7.5904 7.7424 7.7424 7.9345 7.9345 7.9408 7.9408 9.7161 9.7161 11.8988 11.8988 12.1731 12.1731 13.7389 13.7389 k = 0.5000-0.0787 0.5567 ( 4102 PWs) bands (ev): -4.0240 -4.0240 -2.0958 -2.0958 -1.6177 -1.6177 -1.2449 -1.2449 1.2537 1.2537 1.9682 1.9682 2.6908 2.6908 3.2945 3.2945 4.3731 4.3731 5.1313 5.1313 5.6072 5.6072 5.6322 5.6322 5.8248 5.8248 6.8319 6.8319 7.0051 7.0051 7.5076 7.5076 7.5451 7.5451 7.7520 7.7520 7.9203 7.9203 7.9564 7.9564 9.8541 9.8541 11.7415 11.7415 12.1382 12.1382 13.7880 13.7880 k = 0.5000-0.0656 0.5660 ( 4102 PWs) bands (ev): -4.0209 -4.0209 -2.0655 -2.0655 -1.6665 -1.6665 -1.2629 -1.2629 1.3644 1.3644 2.0476 2.0476 2.5642 2.5642 3.2159 3.2159 4.3766 4.3766 5.1316 5.1316 5.6080 5.6080 5.6292 5.6292 5.8132 5.8132 6.9039 6.9039 7.0456 7.0456 7.4839 7.4839 7.4991 7.4991 7.7625 7.7625 7.9057 7.9057 7.9701 7.9701 9.9972 9.9972 11.5814 11.5814 12.1053 12.1053 13.8382 13.8382 k = 0.5000-0.0525 0.5753 ( 4106 PWs) bands (ev): -4.0183 -4.0183 -2.0334 -2.0334 -1.7137 -1.7137 -1.2779 -1.2779 1.4771 1.4771 2.1232 2.1232 2.4384 2.4384 3.1406 3.1406 4.3796 4.3796 5.1327 5.1327 5.6090 5.6090 5.6265 5.6265 5.8035 5.8035 6.9733 6.9733 7.0772 7.0772 7.4458 7.4458 7.4711 7.4711 7.7740 7.7740 7.8909 7.8909 7.9817 7.9817 10.1447 10.1447 11.4195 11.4195 12.0759 12.0759 13.8872 13.8872 k = 0.5000-0.0394 0.5845 ( 4106 PWs) bands (ev): -4.0162 -4.0162 -1.9997 -1.9997 -1.7594 -1.7594 -1.2898 -1.2898 1.5917 1.5917 2.1920 2.1920 2.3135 2.3135 3.0720 3.0720 4.3821 4.3821 5.1341 5.1341 5.6100 5.6100 5.6239 5.6239 5.7957 5.7957 7.0403 7.0403 7.0999 7.0999 7.3948 7.3948 7.4596 7.4596 7.7861 7.7861 7.8761 7.8761 7.9909 7.9909 10.2962 10.2962 11.2565 11.2565 12.0516 12.0516 13.9321 13.9321 k = 0.5000-0.0262 0.5938 ( 4110 PWs) bands (ev): -4.0146 -4.0146 -1.9642 -1.9642 -1.8034 -1.8034 -1.2984 -1.2984 1.7081 1.7081 2.1897 2.1897 2.2493 2.2493 3.0148 3.0148 4.3839 4.3839 5.1353 5.1353 5.6112 5.6112 5.6217 5.6217 5.7901 5.7901 7.1048 7.1048 7.1149 7.1149 7.3412 7.3412 7.4531 7.4531 7.7986 7.7986 7.8617 7.8617 7.9976 7.9976 10.4511 10.4511 11.0933 11.0933 12.0334 12.0334 13.9692 13.9692 k = 0.5000-0.0131 0.6031 ( 4128 PWs) bands (ev): -4.0137 -4.0137 -1.9272 -1.9272 -1.8455 -1.8455 -1.3036 -1.3036 1.8262 1.8262 2.0671 2.0671 2.2886 2.2886 2.9756 2.9756 4.3849 4.3849 5.1362 5.1362 5.6122 5.6122 5.6201 5.6201 5.7867 5.7867 7.1230 7.1230 7.1672 7.1672 7.2854 7.2854 7.4500 7.4500 7.8105 7.8105 7.8486 7.8486 8.0017 8.0017 10.6087 10.6087 10.9307 10.9307 12.0222 12.0222 13.9942 13.9942 k = 0.5000-0.0000 0.6124 ( 4128 PWs) bands (ev): -4.0134 -4.0134 -1.8957 -1.8957 -1.8788 -1.8788 -1.3054 -1.3054 1.9459 1.9459 1.9460 1.9460 2.3028 2.3028 2.9614 2.9614 4.3853 4.3853 5.1365 5.1365 5.6126 5.6126 5.6194 5.6194 5.7855 5.7855 7.1256 7.1256 7.2252 7.2252 7.2296 7.2296 7.4492 7.4492 7.8171 7.8171 7.8416 7.8416 8.0030 8.0030 10.7614 10.7614 10.7763 10.7763 12.0184 12.0184 14.0032 14.0032 k = 0.5000-0.0000 0.6124 ( 4128 PWs) bands (ev): -4.0134 -4.0134 -1.8957 -1.8957 -1.8788 -1.8788 -1.3054 -1.3054 1.9459 1.9459 1.9460 1.9460 2.3028 2.3028 2.9614 2.9614 4.3853 4.3853 5.1365 5.1365 5.6126 5.6126 5.6194 5.6194 5.7855 5.7855 7.1256 7.1256 7.2252 7.2252 7.2296 7.2296 7.4492 7.4492 7.8171 7.8171 7.8416 7.8416 8.0030 8.0030 10.7614 10.7614 10.7763 10.7763 12.0184 12.0184 14.0032 14.0032 k = 0.4922 0.0135 0.6124 ( 4128 PWs) bands (ev): -4.0139 -4.0139 -1.9152 -1.9152 -1.8597 -1.8597 -1.3018 -1.3018 1.8587 1.8587 2.0294 2.0294 2.3011 2.3011 2.9694 2.9694 4.3800 4.3800 5.1257 5.1257 5.6178 5.6178 5.6269 5.6269 5.7870 5.7870 7.1083 7.1083 7.1856 7.1856 7.2817 7.2817 7.4457 7.4457 7.8089 7.8089 7.8470 7.8470 8.0119 8.0119 10.6588 10.6588 10.8803 10.8803 12.0219 12.0219 13.9982 13.9982 k = 0.4844 0.0271 0.6124 ( 4110 PWs) bands (ev): -4.0154 -4.0154 -1.9395 -1.9395 -1.8375 -1.8375 -1.2905 -1.2905 1.7648 1.7648 2.1143 2.1143 2.2963 2.2963 2.9914 2.9914 4.3639 4.3639 5.0956 5.0956 5.6263 5.6263 5.6547 5.6547 5.7916 5.7916 7.0777 7.0777 7.1418 7.1418 7.3419 7.3419 7.4368 7.4368 7.7873 7.7873 7.8630 7.8630 8.0336 8.0336 10.5510 10.5510 10.9924 10.9924 12.0326 12.0326 13.9825 13.9825 k = 0.4766 0.0406 0.6124 ( 4109 PWs) bands (ev): -4.0177 -4.0177 -1.9626 -1.9626 -1.8191 -1.8191 -1.2709 -1.2709 1.6668 1.6668 2.2004 2.2004 2.2889 2.2889 3.0244 3.0244 4.3371 4.3371 5.0514 5.0514 5.6376 5.6376 5.6974 5.6974 5.7998 5.7998 7.0441 7.0441 7.0962 7.0962 7.3925 7.3925 7.4297 7.4297 7.7611 7.7611 7.8838 7.8838 8.0626 8.0626 10.4453 10.4453 11.1052 11.1052 12.0506 12.0506 13.9545 13.9545 k = 0.4688 0.0541 0.6124 ( 4112 PWs) bands (ev): -4.0205 -4.0205 -1.9841 -1.9841 -1.8053 -1.8053 -1.2431 -1.2431 1.5666 1.5666 2.2797 2.2797 2.2876 2.2876 3.0657 3.0657 4.3001 4.3001 4.9979 4.9979 5.6509 5.6509 5.7492 5.7492 5.8129 5.8129 7.0099 7.0099 7.0492 7.0492 7.3962 7.3962 7.4610 7.4610 7.7343 7.7343 7.9065 7.9065 8.0961 8.0961 10.3421 10.3421 11.2186 11.2186 12.0760 12.0760 13.9106 13.9106 k = 0.4609 0.0677 0.6124 ( 4099 PWs) bands (ev): -4.0237 -4.0237 -2.0040 -2.0040 -1.7960 -1.7960 -1.2076 -1.2076 1.4659 1.4659 2.2697 2.2697 2.3760 2.3760 3.1132 3.1132 4.2537 4.2537 4.9388 4.9388 5.6644 5.6644 5.8064 5.8064 5.8324 5.8324 6.9760 6.9760 7.0008 7.0008 7.3784 7.3784 7.5057 7.5057 7.7082 7.7082 7.9296 7.9296 8.1324 8.1324 10.2417 10.2417 11.3324 11.3324 12.1083 12.1083 13.8473 13.8473 k = 0.4531 0.0812 0.6124 ( 4101 PWs) bands (ev): -4.0271 -4.0271 -2.0222 -2.0222 -1.7907 -1.7907 -1.1657 -1.1657 1.3660 1.3660 2.2595 2.2595 2.4653 2.4653 3.1649 3.1649 4.1989 4.1989 4.8766 4.8766 5.6760 5.6760 5.8589 5.8589 5.8670 5.8670 6.9428 6.9428 6.9512 6.9512 7.3573 7.3573 7.5462 7.5462 7.6837 7.6837 7.9522 7.9522 8.1709 8.1709 10.1447 10.1447 11.4463 11.4463 12.1473 12.1473 13.7649 13.7649 k = 0.4453 0.0947 0.6124 ( 4095 PWs) bands (ev): -4.0307 -4.0307 -2.0386 -2.0386 -1.7884 -1.7884 -1.1189 -1.1189 1.2683 1.2683 2.2495 2.2495 2.5556 2.5556 3.2196 3.2196 4.1368 4.1368 4.8127 4.8127 5.6849 5.6849 5.8940 5.8940 5.9280 5.9280 6.8999 6.8999 6.9109 6.9109 7.3348 7.3348 7.5812 7.5812 7.6609 7.6609 7.9738 7.9738 8.2108 8.2108 10.0515 10.0515 11.5603 11.5603 12.1919 12.1919 13.6683 13.6683 k = 0.4375 0.1083 0.6124 ( 4092 PWs) bands (ev): -4.0342 -4.0342 -2.0534 -2.0534 -1.7883 -1.7883 -1.0689 -1.0689 1.1739 1.1739 2.2401 2.2401 2.6466 2.6466 3.2757 3.2757 4.0686 4.0686 4.7485 4.7485 5.6910 5.6910 5.9356 5.9356 5.9893 5.9893 6.8478 6.8478 6.8797 6.8797 7.3116 7.3116 7.6107 7.6107 7.6403 7.6403 7.9940 7.9940 8.2517 8.2517 9.9627 9.9627 11.6745 11.6745 12.2411 12.2411 13.5622 13.5622 k = 0.4297 0.1218 0.6124 ( 4090 PWs) bands (ev): -4.0375 -4.0375 -2.0664 -2.0664 -1.7898 -1.7898 -1.0173 -1.0173 1.0842 1.0842 2.2314 2.2314 2.7384 2.7384 3.3322 3.3322 3.9951 3.9951 4.6852 4.6852 5.6950 5.6950 5.9829 5.9829 6.0494 6.0494 6.7944 6.7944 6.8497 6.8497 7.2885 7.2885 7.6196 7.6196 7.6374 7.6374 8.0125 8.0125 8.2928 8.2928 9.8792 9.8792 11.7888 11.7888 12.2933 12.2933 13.4501 13.4501 k = 0.4219 0.1353 0.6124 ( 4093 PWs) bands (ev): -4.0406 -4.0406 -2.0778 -2.0778 -1.7920 -1.7920 -0.9661 -0.9661 1.0007 1.0007 2.2237 2.2237 2.8306 2.8306 3.3878 3.3878 3.9172 3.9172 4.6238 4.6238 5.6974 5.6974 6.0344 6.0344 6.1074 6.1074 6.7397 6.7397 6.8209 6.8209 7.2659 7.2659 7.6037 7.6037 7.6569 7.6569 8.0290 8.0290 8.3331 8.3331 9.8019 9.8019 11.9035 11.9035 12.3467 12.3467 13.3341 13.3341 k = 0.4141 0.1488 0.6124 ( 4099 PWs) bands (ev): -4.0434 -4.0434 -2.0873 -2.0873 -1.7946 -1.7946 -0.9172 -0.9172 0.9249 0.9249 2.2170 2.2170 2.9232 2.9232 3.4410 3.4410 3.8358 3.8358 4.5659 4.5659 5.6988 5.6988 6.0890 6.0890 6.1620 6.1620 6.6838 6.6838 6.7935 6.7935 7.2448 7.2448 7.5895 7.5895 7.6729 7.6729 8.0433 8.0433 8.3717 8.3717 9.7319 9.7319 12.0187 12.0187 12.3991 12.3991 13.2156 13.2156 k = 0.4062 0.1624 0.6124 ( 4094 PWs) bands (ev): -4.0457 -4.0457 -2.0952 -2.0952 -1.7972 -1.7972 -0.8726 -0.8726 0.8586 0.8586 2.2115 2.2115 3.0160 3.0160 3.4899 3.4899 3.7516 3.7516 4.5132 4.5132 5.6996 5.6996 6.1458 6.1458 6.2119 6.2119 6.6269 6.6269 6.7678 6.7678 7.2259 7.2259 7.5777 7.5777 7.6854 7.6854 8.0552 8.0552 8.4070 8.4070 9.6708 9.6708 12.1346 12.1346 12.4477 12.4477 13.0955 13.0955 k = 0.3984 0.1759 0.6124 ( 4098 PWs) bands (ev): -4.0476 -4.0476 -2.1013 -2.1013 -1.7995 -1.7995 -0.8347 -0.8347 0.8040 0.8040 2.2071 2.2071 3.1085 3.1085 3.5325 3.5325 3.6653 3.6653 4.4677 4.4677 5.6999 5.6999 6.2041 6.2041 6.2553 6.2553 6.5692 6.5692 6.7446 6.7446 7.2100 7.2100 7.5684 7.5684 7.6947 7.6947 8.0646 8.0646 8.4374 8.4374 9.6203 9.6203 12.2512 12.2512 12.4899 12.4899 12.9746 12.9746 k = 0.3906 0.1894 0.6124 ( 4094 PWs) bands (ev): -4.0490 -4.0490 -2.1057 -2.1057 -1.8012 -1.8012 -0.8055 -0.8055 0.7629 0.7629 2.2039 2.2039 3.2001 3.2001 3.5659 3.5659 3.5780 3.5780 4.4322 4.4322 5.7000 5.7000 6.2628 6.2628 6.2896 6.2896 6.5112 6.5112 6.7254 6.7254 7.1980 7.1980 7.5617 7.5617 7.7010 7.7010 8.0714 8.0714 8.4610 8.4610 9.5823 9.5823 12.3685 12.3685 12.5228 12.5228 12.8539 12.8539 k = 0.3828 0.2030 0.6124 ( 4092 PWs) bands (ev): -4.0498 -4.0498 -2.1083 -2.1083 -1.8023 -1.8023 -0.7870 -0.7870 0.7374 0.7374 2.2021 2.2021 3.2885 3.2885 3.4920 3.4920 3.5876 3.5876 4.4093 4.4093 5.7001 5.7001 6.3116 6.3116 6.3204 6.3204 6.4545 6.4545 6.7124 6.7124 7.1905 7.1905 7.5576 7.5576 7.7048 7.7048 8.0755 8.0755 8.4761 8.4761 9.5586 9.5586 12.4852 12.4852 12.5440 12.5440 12.7346 12.7346 k = 0.3750 0.2165 0.6124 ( 4089 PWs) bands (ev): -4.0501 -4.0501 -2.1091 -2.1091 -1.8027 -1.8027 -0.7807 -0.7807 0.7288 0.7288 2.2014 2.2014 3.3473 3.3473 3.4340 3.4340 3.5951 3.5951 4.4014 4.4014 5.7001 5.7001 6.3197 6.3197 6.3582 6.3582 6.4166 6.4166 6.7078 6.7078 7.1880 7.1880 7.5563 7.5563 7.7060 7.7060 8.0769 8.0769 8.4813 8.4813 9.5506 9.5506 12.5491 12.5491 12.5798 12.5798 12.6412 12.6412 k = 0.3750 0.2165 0.6124 ( 4089 PWs) bands (ev): -4.0501 -4.0501 -2.1091 -2.1091 -1.8027 -1.8027 -0.7807 -0.7807 0.7288 0.7288 2.2014 2.2014 3.3473 3.3473 3.4340 3.4340 3.5951 3.5951 4.4014 4.4014 5.7001 5.7001 6.3197 6.3197 6.3582 6.3582 6.4166 6.4166 6.7078 6.7078 7.1880 7.1880 7.5563 7.5563 7.7060 7.7060 8.0769 8.0769 8.4813 8.4813 9.5506 9.5506 12.5491 12.5491 12.5798 12.5798 12.6412 12.6412 k = 0.3668 0.2118 0.5991 ( 4089 PWs) bands (ev): -4.0544 -4.0544 -2.0794 -2.0794 -1.8536 -1.8536 -0.7659 -0.7659 0.7748 0.7748 2.3293 2.3293 3.2645 3.2645 3.3566 3.3566 3.5518 3.5518 4.3219 4.3219 5.6631 5.6631 6.3917 6.3917 6.4136 6.4136 6.4622 6.4622 6.6769 6.6769 7.1557 7.1557 7.5481 7.5481 7.6800 7.6800 8.0762 8.0762 8.5773 8.5773 9.6543 9.6543 12.4835 12.4835 12.5465 12.5465 12.6247 12.6247 k = 0.3587 0.2071 0.5857 ( 4091 PWs) bands (ev): -4.0607 -4.0607 -2.0478 -2.0478 -1.8992 -1.8992 -0.7502 -0.7502 0.8211 0.8211 2.4593 2.4593 3.1823 3.1823 3.2796 3.2796 3.5090 3.5090 4.2445 4.2445 5.6250 5.6250 6.4642 6.4642 6.4689 6.4689 6.5032 6.5032 6.6222 6.6222 7.1304 7.1304 7.5402 7.5402 7.6639 7.6639 8.0723 8.0723 8.6773 8.6773 9.7614 9.7614 12.3936 12.3936 12.5116 12.5116 12.6394 12.6394 k = 0.3505 0.2024 0.5724 ( 4097 PWs) bands (ev): -4.0694 -4.0694 -2.0144 -2.0144 -1.9391 -1.9391 -0.7337 -0.7337 0.8678 0.8678 2.5905 2.5905 3.1008 3.1008 3.2032 3.2032 3.4669 3.4669 4.1698 4.1698 5.5859 5.5859 6.5232 6.5232 6.5371 6.5371 6.5400 6.5400 6.5508 6.5508 7.1024 7.1024 7.5327 7.5327 7.6615 7.6615 8.0649 8.0649 8.7810 8.7810 9.8717 9.8717 12.3099 12.3099 12.4675 12.4675 12.6641 12.6641 k = 0.3424 0.1977 0.5591 ( 4105 PWs) bands (ev): -4.0807 -4.0807 -1.9809 -1.9809 -1.9714 -1.9714 -0.7163 -0.7163 0.9149 0.9149 2.7219 2.7219 3.0203 3.0203 3.1275 3.1275 3.4255 3.4255 4.0987 4.0987 5.5459 5.5459 6.4675 6.4675 6.5689 6.5689 6.5780 6.5780 6.6124 6.6124 7.0650 7.0650 7.5261 7.5261 7.6741 7.6741 8.0533 8.0533 8.8881 8.8881 9.9850 9.9850 12.2334 12.2334 12.4212 12.4212 12.6917 12.6917 k = 0.3342 0.1930 0.5458 ( 4105 PWs) bands (ev): -4.0946 -4.0946 -2.0013 -2.0013 -1.9417 -1.9417 -0.6981 -0.6981 0.9624 0.9624 2.8517 2.8517 2.9409 2.9409 3.0528 3.0528 3.3850 3.3850 4.0325 4.0325 5.5050 5.5050 6.3777 6.3777 6.5922 6.5922 6.6325 6.6325 6.6867 6.6867 7.0159 7.0159 7.5207 7.5207 7.7006 7.7006 8.0371 8.0371 8.9982 8.9982 10.1012 10.1012 12.1651 12.1651 12.3748 12.3748 12.7206 12.7206 k = 0.3261 0.1883 0.5325 ( 4101 PWs) bands (ev): -4.1113 -4.1113 -2.0225 -2.0225 -1.9030 -1.9030 -0.6791 -0.6791 1.0103 1.0103 2.8627 2.8627 2.9776 2.9776 2.9791 2.9791 3.3455 3.3455 3.9735 3.9735 5.4635 5.4635 6.2833 6.2833 6.6079 6.6079 6.6869 6.6869 6.7611 6.7611 6.9560 6.9560 7.5175 7.5175 7.7380 7.7380 8.0160 8.0160 9.1110 9.1110 10.2201 10.2201 12.1054 12.1054 12.3290 12.3290 12.7504 12.7504 k = 0.3179 0.1836 0.5192 ( 4101 PWs) bands (ev): -4.1309 -4.1309 -2.0373 -2.0373 -1.8625 -1.8625 -0.6593 -0.6593 1.0585 1.0585 2.7859 2.7859 2.9064 2.9064 3.0952 3.0952 3.3071 3.3071 3.9256 3.9256 5.4211 5.4211 6.1860 6.1860 6.6154 6.6154 6.7415 6.7415 6.8354 6.8354 6.8875 6.8875 7.5170 7.5170 7.7835 7.7835 7.9897 7.9897 9.2261 9.2261 10.3416 10.3416 12.0550 12.0550 12.2843 12.2843 12.7808 12.7808 k = 0.3098 0.1789 0.5059 ( 4099 PWs) bands (ev): -4.1534 -4.1534 -2.0455 -2.0455 -1.8202 -1.8202 -0.6388 -0.6388 1.1069 1.1069 2.7104 2.7104 2.8350 2.8350 3.1973 3.1973 3.2700 3.2700 3.8958 3.8958 5.3780 5.3780 6.0865 6.0865 6.6141 6.6141 6.7958 6.7958 6.8132 6.8132 6.9092 6.9092 7.5200 7.5200 7.8344 7.8344 7.9581 7.9581 9.3432 9.3432 10.4654 10.4654 12.0142 12.0142 12.2412 12.2412 12.8118 12.8118 k = 0.3016 0.1741 0.4926 ( 4095 PWs) bands (ev): -4.1785 -4.1785 -2.0472 -2.0472 -1.7762 -1.7762 -0.6175 -0.6175 1.1555 1.1555 2.6364 2.6364 2.7648 2.7648 3.2327 3.2327 3.2747 3.2747 3.8945 3.8945 5.3342 5.3342 5.9854 5.9854 6.6035 6.6035 6.7340 6.7340 6.8511 6.8511 6.9822 6.9822 7.5272 7.5272 7.8888 7.8888 7.9213 7.9213 9.4621 9.4621 10.5912 10.5912 11.9832 11.9832 12.2000 12.2000 12.8432 12.8432 k = 0.2935 0.1694 0.4792 ( 4093 PWs) bands (ev): -4.2063 -4.2063 -2.0425 -2.0425 -1.7305 -1.7305 -0.5956 -0.5956 1.2039 1.2039 2.5640 2.5640 2.6960 2.6960 3.1982 3.1982 3.3144 3.3144 3.9314 3.9314 5.2894 5.2894 5.8828 5.8828 6.5838 6.5838 6.6532 6.6532 6.9062 6.9062 7.0539 7.0539 7.5388 7.5388 7.8792 7.8792 7.9460 7.9460 9.5824 9.5824 10.7189 10.7189 11.9619 11.9619 12.1611 12.1611 12.8750 12.8750 k = 0.2853 0.1647 0.4659 ( 4089 PWs) bands (ev): -4.2365 -4.2365 -2.0316 -2.0316 -1.6832 -1.6832 -0.5730 -0.5730 1.2521 1.2521 2.4933 2.4933 2.6287 2.6287 3.1647 3.1647 3.3186 3.3186 4.0060 4.0060 5.2436 5.2436 5.7790 5.7790 6.5552 6.5552 6.5720 6.5720 6.9615 6.9615 7.1234 7.1234 7.5550 7.5550 7.8336 7.8336 8.0039 8.0039 9.7038 9.7038 10.8480 10.8480 11.9504 11.9504 12.1248 12.1248 12.9071 12.9071 k = 0.2772 0.1600 0.4526 ( 4089 PWs) bands (ev): -4.2688 -4.2688 -2.0147 -2.0147 -1.6342 -1.6342 -0.5498 -0.5498 1.2998 1.2998 2.4242 2.4242 2.5628 2.5628 3.1324 3.1324 3.2974 3.2974 4.1073 4.1073 5.1967 5.1967 5.6738 5.6738 6.4917 6.4917 6.5190 6.5190 7.0172 7.0172 7.1892 7.1892 7.5753 7.5753 7.7857 7.7857 8.0623 8.0623 9.8261 9.8261 10.9783 10.9783 11.9483 11.9483 12.0914 12.0914 12.9393 12.9393 k = 0.2690 0.1553 0.4393 ( 4101 PWs) bands (ev): -4.3030 -4.3030 -1.9920 -1.9920 -1.5836 -1.5836 -0.5260 -0.5260 1.3466 1.3466 2.3570 2.3570 2.4985 2.4985 3.1015 3.1015 3.2615 3.2615 4.2237 4.2237 5.1484 5.1484 5.5674 5.5674 6.4147 6.4147 6.4754 6.4754 7.0731 7.0731 7.2482 7.2482 7.5996 7.5996 7.7387 7.7387 8.1207 8.1207 9.9490 9.9490 11.1094 11.1094 11.9552 11.9552 12.0614 12.0614 12.9717 12.9717 k = 0.2609 0.1506 0.4260 ( 4101 PWs) bands (ev): -4.3388 -4.3388 -1.9638 -1.9638 -1.5315 -1.5315 -0.5016 -0.5016 1.3925 1.3925 2.2915 2.2915 2.4357 2.4357 3.0719 3.0719 3.2183 3.2183 4.3471 4.3471 5.0985 5.0985 5.4597 5.4597 6.3426 6.3426 6.4260 6.4260 7.1294 7.1294 7.2945 7.2945 7.6272 7.6272 7.6990 7.6990 8.1784 8.1784 10.0721 10.0721 11.2409 11.2409 11.9701 11.9701 12.0355 12.0355 13.0040 13.0040 k = 0.2527 0.1459 0.4127 ( 4105 PWs) bands (ev): -4.3759 -4.3759 -1.9305 -1.9305 -1.4778 -1.4778 -0.4768 -0.4768 1.4369 1.4369 2.2279 2.2279 2.3746 2.3746 3.0438 3.0438 3.1718 3.1718 4.4716 4.4716 5.0468 5.0468 5.3513 5.3513 6.2774 6.2774 6.3718 6.3718 7.1860 7.1860 7.3177 7.3177 7.6576 7.6576 7.6775 7.6775 8.2351 8.2351 10.1953 10.1953 11.3722 11.3722 11.9893 11.9893 12.0170 12.0170 13.0363 13.0363 k = 0.2446 0.1412 0.3994 ( 4105 PWs) bands (ev): -4.4140 -4.4140 -1.8922 -1.8922 -1.4227 -1.4227 -0.4515 -0.4515 1.4796 1.4796 2.1663 2.1663 2.3151 2.3151 3.0172 3.0172 3.1244 3.1244 4.5920 4.5920 4.9929 4.9929 5.2434 5.2434 6.2215 6.2215 6.3142 6.3142 7.2428 7.2428 7.3076 7.3076 7.6840 7.6840 7.6911 7.6911 8.2903 8.2903 10.3183 10.3183 11.5029 11.5029 11.9875 11.9875 12.0309 12.0309 13.0685 13.0685 k = 0.2364 0.1365 0.3861 ( 4097 PWs) bands (ev): -4.4528 -4.4528 -1.8493 -1.8493 -1.3661 -1.3661 -0.4258 -0.4258 1.5202 1.5202 2.1066 2.1066 2.2574 2.2574 2.9920 2.9920 3.0776 3.0776 4.7007 4.7007 4.9366 4.9366 5.1401 5.1401 6.1775 6.1775 6.2542 6.2542 7.2658 7.2658 7.3003 7.3003 7.7182 7.7182 7.7260 7.7260 8.3439 8.3439 10.4408 10.4408 11.6322 11.6322 11.9748 11.9748 12.0668 12.0668 13.1005 13.1005 k = 0.2283 0.1318 0.3727 ( 4089 PWs) bands (ev): -4.4921 -4.4921 -1.8020 -1.8020 -1.3082 -1.3082 -0.3998 -0.3998 1.5583 1.5583 2.0490 2.0490 2.2014 2.2014 2.9683 2.9683 3.0322 3.0322 4.7783 4.7783 4.8776 4.8776 5.0573 5.0573 6.1485 6.1485 6.1932 6.1932 7.2039 7.2039 7.3574 7.3574 7.7606 7.7606 7.7714 7.7714 8.3954 8.3954 10.5626 10.5626 11.7592 11.7592 11.9656 11.9656 12.1099 12.1099 13.1322 13.1322 k = 0.2201 0.1271 0.3594 ( 4085 PWs) bands (ev): -4.5316 -4.5316 -1.7506 -1.7506 -1.2490 -1.2490 -0.3736 -0.3736 1.5936 1.5936 1.9934 1.9934 2.1471 2.1471 2.9461 2.9461 2.9890 2.9890 4.7758 4.7758 4.8158 4.8158 5.0400 5.0400 6.1286 6.1286 6.1419 6.1419 7.1298 7.1298 7.4148 7.4148 7.7984 7.7984 7.8315 7.8315 8.4446 8.4446 10.6833 10.6833 11.8813 11.8813 11.9631 11.9631 12.1586 12.1586 13.1636 13.1636 k = 0.2120 0.1224 0.3461 ( 4073 PWs) bands (ev): -4.5710 -4.5710 -1.6954 -1.6954 -1.1886 -1.1886 -0.3471 -0.3471 1.6255 1.6255 1.9400 1.9400 2.0947 2.0947 2.9254 2.9254 2.9485 2.9485 4.6933 4.6933 4.7507 4.7507 5.0846 5.0846 6.0700 6.0700 6.1527 6.1527 7.0485 7.0485 7.4723 7.4723 7.8366 7.8366 7.8966 7.8966 8.4913 8.4913 10.8028 10.8028 11.9508 11.9508 12.0143 12.0143 12.2118 12.2118 13.1946 13.1946 k = 0.2038 0.1177 0.3328 ( 4071 PWs) bands (ev): -4.6102 -4.6102 -1.6366 -1.6366 -1.1271 -1.1271 -0.3205 -0.3205 1.6539 1.6539 1.8887 1.8887 2.0440 2.0440 2.9059 2.9059 2.9114 2.9114 4.5826 4.5826 4.6821 4.6821 5.1372 5.1372 6.0108 6.0108 6.1905 6.1905 6.9628 6.9628 7.5297 7.5297 7.8753 7.8753 7.9641 7.9641 8.5352 8.5352 10.9209 10.9209 11.9591 11.9591 12.1271 12.1271 12.2688 12.2688 13.2252 13.2252 k = 0.1957 0.1130 0.3195 ( 4075 PWs) bands (ev): -4.6489 -4.6489 -1.5744 -1.5744 -1.0645 -1.0645 -0.2939 -0.2939 1.6782 1.6782 1.8397 1.8397 1.9952 1.9952 2.8765 2.8765 2.8890 2.8890 4.4625 4.4625 4.6099 4.6099 5.1787 5.1787 5.9537 5.9537 6.2536 6.2536 6.8744 6.8744 7.5871 7.5871 7.9142 7.9142 8.0327 8.0327 8.5763 8.5763 11.0372 11.0372 11.9691 11.9691 12.2378 12.2378 12.3291 12.3291 13.2554 13.2554 k = 0.1875 0.1083 0.3062 ( 4075 PWs) bands (ev): -4.6871 -4.6871 -1.5090 -1.5090 -1.0010 -1.0010 -0.2673 -0.2673 1.6983 1.6983 1.7929 1.7929 1.9483 1.9483 2.8457 2.8457 2.8728 2.8728 4.3382 4.3382 4.5341 4.5341 5.2067 5.2067 5.8992 5.8992 6.3392 6.3392 6.7843 6.7843 7.6442 7.6442 7.9531 7.9531 8.1018 8.1018 8.6143 8.6143 11.1515 11.1515 11.9835 11.9835 12.3419 12.3419 12.3923 12.3923 13.2850 13.2850 k = 0.1793 0.1035 0.2929 ( 4079 PWs) bands (ev): -4.7245 -4.7245 -1.4407 -1.4407 -0.9367 -0.9367 -0.2408 -0.2408 1.7140 1.7140 1.7484 1.7484 1.9032 1.9032 2.8183 2.8183 2.8583 2.8583 4.2117 4.2117 4.4549 4.4549 5.2236 5.2236 5.8478 5.8478 6.4431 6.4431 6.6934 6.6934 7.7009 7.7009 7.9918 7.9918 8.1709 8.1709 8.6493 8.6493 11.2637 11.2637 12.0028 12.0028 12.4358 12.4358 12.4602 12.4602 13.3140 13.3140 k = 0.1712 0.0988 0.2796 ( 4079 PWs) bands (ev): -4.7609 -4.7609 -1.3696 -1.3696 -0.8718 -0.8718 -0.2145 -0.2145 1.7063 1.7063 1.7252 1.7252 1.8600 1.8600 2.7941 2.7941 2.8452 2.8452 4.0842 4.0842 4.3725 4.3725 5.2328 5.2328 5.7997 5.7997 6.5604 6.5604 6.6027 6.6027 7.7572 7.7572 8.0300 8.0300 8.2395 8.2395 8.6812 8.6812 11.3736 11.3736 12.0269 12.0269 12.5126 12.5126 12.5381 12.5381 13.3425 13.3425 k = 0.1630 0.0941 0.2662 ( 4077 PWs) bands (ev): -4.7963 -4.7963 -1.2959 -1.2959 -0.8063 -0.8063 -0.1885 -0.1885 1.6667 1.6667 1.7320 1.7320 1.8187 1.8187 2.7729 2.7729 2.8337 2.8337 3.9563 3.9563 4.2870 4.2870 5.2376 5.2376 5.7551 5.7551 6.5117 6.5117 6.6882 6.6882 7.8128 7.8128 8.0678 8.0678 8.3075 8.3075 8.7102 8.7102 11.4809 11.4809 12.0558 12.0558 12.5803 12.5803 12.6165 12.6165 13.3704 13.3704 k = 0.1549 0.0894 0.2529 ( 4077 PWs) bands (ev): -4.8305 -4.8305 -1.2198 -1.2198 -0.7405 -0.7405 -0.1629 -0.1629 1.6296 1.6296 1.7346 1.7346 1.7794 1.7794 2.7542 2.7542 2.8236 2.8236 3.8289 3.8289 4.1990 4.1990 5.2403 5.2403 5.7140 5.7140 6.4222 6.4222 6.8219 6.8219 7.8677 7.8677 8.1047 8.1047 8.3745 8.3745 8.7362 8.7362 11.5855 11.5855 12.0891 12.0891 12.6461 12.6461 12.6877 12.6877 13.3975 13.3975 k = 0.1467 0.0847 0.2396 ( 4087 PWs) bands (ev): -4.8635 -4.8635 -1.1415 -1.1415 -0.6746 -0.6746 -0.1378 -0.1378 1.5950 1.5950 1.7332 1.7332 1.7420 1.7420 2.7375 2.7375 2.8149 2.8149 3.7028 3.7028 4.1089 4.1089 5.2427 5.2427 5.6763 5.6763 6.3341 6.3341 6.9596 6.9596 7.9216 7.9216 8.1407 8.1407 8.4404 8.4404 8.7595 8.7595 11.6874 11.6874 12.1267 12.1267 12.7103 12.7103 12.7507 12.7507 13.4238 13.4238 k = 0.1386 0.0800 0.2263 ( 4077 PWs) bands (ev): -4.8950 -4.8950 -1.0613 -1.0613 -0.6088 -0.6088 -0.1132 -0.1132 1.5631 1.5631 1.7066 1.7066 1.7283 1.7283 2.7219 2.7219 2.8076 2.8076 3.5787 3.5787 4.0172 4.0172 5.2459 5.2459 5.6419 5.6419 6.2480 6.2480 7.0993 7.0993 7.9744 7.9744 8.1757 8.1757 8.5048 8.5048 8.7804 8.7804 11.7863 11.7863 12.1681 12.1681 12.7721 12.7721 12.8064 12.8064 13.4493 13.4493 k = 0.1304 0.0753 0.2130 ( 4073 PWs) bands (ev): -4.9252 -4.9252 -0.9793 -0.9793 -0.5433 -0.5433 -0.0894 -0.0894 1.5339 1.5339 1.6731 1.6731 1.7202 1.7202 2.7063 2.7063 2.8016 2.8016 3.4578 3.4578 3.9243 3.9243 5.2504 5.2504 5.6108 5.6108 6.1641 6.1641 7.2395 7.2395 8.0259 8.0259 8.2094 8.2094 8.5677 8.5677 8.7992 8.7992 11.8822 11.8822 12.2130 12.2130 12.8285 12.8285 12.8579 12.8579 13.4738 13.4738 k = 0.1223 0.0706 0.1997 ( 4067 PWs) bands (ev): -4.9538 -4.9538 -0.8957 -0.8957 -0.4785 -0.4785 -0.0663 -0.0663 1.5075 1.5075 1.6416 1.6416 1.7093 1.7093 2.6894 2.6894 2.7969 2.7969 3.3416 3.3416 3.8310 3.8310 5.2567 5.2567 5.5826 5.5826 6.0829 6.0829 7.3788 7.3788 8.0758 8.0758 8.2418 8.2418 8.6288 8.6288 8.8163 8.8163 11.9752 11.9752 12.2608 12.2608 12.8751 12.8751 12.9101 12.9101 13.4972 13.4972 k = 0.1141 0.0659 0.1864 ( 4071 PWs) bands (ev): -4.9809 -4.9809 -0.8109 -0.8109 -0.4148 -0.4148 -0.0441 -0.0441 1.4840 1.4840 1.6121 1.6121 1.6960 1.6960 2.6692 2.6692 2.7934 2.7934 3.2320 3.2320 3.7378 3.7378 5.2647 5.2647 5.5572 5.5572 6.0049 6.0049 7.5157 7.5157 8.1240 8.1240 8.2726 8.2726 8.6877 8.6877 8.8322 8.8322 12.0652 12.0652 12.3112 12.3112 12.9117 12.9117 12.9634 12.9634 13.5193 13.5193 k = 0.1060 0.0612 0.1731 ( 4071 PWs) bands (ev): -5.0063 -5.0063 -0.7251 -0.7251 -0.3524 -0.3524 -0.0230 -0.0230 1.4634 1.4634 1.5846 1.5846 1.6807 1.6807 2.6430 2.6430 2.7910 2.7910 3.1318 3.1318 3.6453 3.6453 5.2744 5.2744 5.5345 5.5345 5.9302 5.9302 7.6490 7.6490 8.1702 8.1702 8.3019 8.3019 8.7443 8.7443 8.8476 8.8476 12.1522 12.1522 12.3636 12.3636 12.9418 12.9418 13.0143 13.0143 13.5398 13.5398 k = 0.0978 0.0565 0.1597 ( 4083 PWs) bands (ev): -5.0300 -5.0300 -0.6388 -0.6388 -0.2918 -0.2918 -0.0029 -0.0029 1.4459 1.4459 1.5591 1.5591 1.6637 1.6637 2.6077 2.6077 2.7896 2.7896 3.0448 3.0448 3.5542 3.5542 5.2855 5.2855 5.5142 5.5142 5.8594 5.8594 7.7772 7.7772 8.2143 8.2143 8.3294 8.3294 8.7984 8.7984 8.8631 8.8631 12.2365 12.2365 12.4176 12.4176 12.9673 12.9673 13.0604 13.0604 13.5581 13.5581 k = 0.0897 0.0518 0.1464 ( 4079 PWs) bands (ev): -5.0520 -5.0520 -0.5522 -0.5522 -0.2334 -0.2334 0.0160 0.0160 1.4313 1.4313 1.5356 1.5356 1.6451 1.6451 2.5603 2.5603 2.7891 2.7891 2.9742 2.9742 3.4653 3.4653 5.2976 5.2976 5.4963 5.4963 5.7928 5.7928 7.8988 7.8988 8.2559 8.2559 8.3550 8.3550 8.8495 8.8495 8.8795 8.8795 12.3180 12.3180 12.4726 12.4726 12.9895 12.9895 13.0997 13.0997 13.5731 13.5731 k = 0.0815 0.0471 0.1331 ( 4079 PWs) bands (ev): -5.0721 -5.0721 -0.4660 -0.4660 -0.1778 -0.1778 0.0336 0.0336 1.4198 1.4198 1.5141 1.5141 1.6251 1.6251 2.5002 2.5002 2.7893 2.7893 2.9214 2.9214 3.3792 3.3792 5.3103 5.3103 5.4805 5.4805 5.7307 5.7307 8.0120 8.0120 8.2949 8.2949 8.3787 8.3787 8.8971 8.8971 8.8982 8.8982 12.3971 12.3971 12.5283 12.5283 13.0090 13.0090 13.1305 13.1305 13.5833 13.5833 k = 0.0734 0.0424 0.1198 ( 4075 PWs) bands (ev): -5.0905 -5.0905 -0.3808 -0.3808 -0.1254 -0.1254 0.0499 0.0499 1.4112 1.4112 1.4947 1.4947 1.6035 1.6035 2.4307 2.4307 2.7902 2.7902 2.8840 2.8840 3.2967 3.2967 5.3231 5.3231 5.4668 5.4668 5.6736 5.6736 8.1152 8.1152 8.3311 8.3311 8.4005 8.4005 8.9189 8.9189 8.9421 8.9421 12.4738 12.4738 12.5842 12.5842 13.0265 13.0265 13.1514 13.1514 13.5874 13.5874 k = 0.0652 0.0377 0.1065 ( 4089 PWs) bands (ev): -5.1070 -5.1070 -0.2974 -0.2974 -0.0767 -0.0767 0.0647 0.0647 1.4055 1.4055 1.4773 1.4773 1.5805 1.5805 2.3566 2.3566 2.7916 2.7916 2.8583 2.8583 3.2187 3.2187 5.3353 5.3353 5.4553 5.4553 5.6218 5.6218 8.2064 8.2064 8.3641 8.3641 8.4201 8.4201 8.9436 8.9436 8.9830 8.9830 12.5485 12.5485 12.6402 12.6402 13.0421 13.0421 13.1625 13.1625 13.5837 13.5837 k = 0.0571 0.0329 0.0932 ( 4089 PWs) bands (ev): -5.1216 -5.1216 -0.2167 -0.2167 -0.0324 -0.0324 0.0779 0.0779 1.4023 1.4023 1.4619 1.4619 1.5559 1.5559 2.2830 2.2830 2.7933 2.7933 2.8405 2.8405 3.1462 3.1462 5.3463 5.3463 5.4459 5.4459 5.5758 5.5758 8.2844 8.2844 8.3939 8.3939 8.4375 8.4375 8.9723 8.9723 9.0199 9.0199 12.6213 12.6213 12.6961 12.6961 13.0560 13.0560 13.1651 13.1651 13.5631 13.5631 k = 0.0489 0.0282 0.0799 ( 4087 PWs) bands (ev): -5.1344 -5.1344 -0.1401 -0.1401 0.0072 0.0072 0.0896 0.0896 1.4014 1.4014 1.4486 1.4486 1.5299 1.5299 2.2138 2.2138 2.7951 2.7951 2.8279 2.8279 3.0801 3.0801 5.3552 5.3552 5.4388 5.4388 5.5360 5.5360 8.3484 8.3484 8.4201 8.4201 8.4528 8.4528 9.0044 9.0044 9.0525 9.0525 12.6924 12.6924 12.7521 12.7521 13.0684 13.0684 13.1616 13.1616 13.5165 13.5165 k = 0.0408 0.0235 0.0666 ( 4077 PWs) bands (ev): -5.1452 -5.1452 -0.0693 -0.0693 0.0415 0.0415 0.0996 0.0996 1.4022 1.4022 1.4373 1.4373 1.5029 1.5029 2.1523 2.1523 2.7970 2.7970 2.8188 2.8188 3.0216 3.0216 5.3611 5.3611 5.4343 5.4343 5.5028 5.5028 8.3988 8.3988 8.4427 8.4427 8.4658 8.4658 9.0385 9.0385 9.0806 9.0806 12.7620 12.7620 12.8085 12.8085 13.0792 13.0792 13.1545 13.1545 13.4536 13.4537 k = 0.0326 0.0188 0.0532 ( 4063 PWs) bands (ev): -5.1540 -5.1540 -0.0061 -0.0061 0.0701 0.0701 0.1080 0.1080 1.4043 1.4043 1.4281 1.4281 1.4760 1.4760 2.1003 2.1003 2.7988 2.7988 2.8124 2.8124 2.9716 2.9716 5.3635 5.3635 5.4324 5.4324 5.4765 5.4765 8.4366 8.4366 8.4613 8.4613 8.4766 8.4766 9.0720 9.0720 9.1039 9.1039 12.8301 12.8301 12.8659 12.8659 13.0883 13.0883 13.1461 13.1461 13.3851 13.3851 k = 0.0245 0.0141 0.0399 ( 4063 PWs) bands (ev): -5.1609 -5.1609 0.0469 0.0469 0.0926 0.0926 0.1147 0.1147 1.4068 1.4068 1.4209 1.4209 1.4510 1.4510 2.0593 2.0593 2.8003 2.8003 2.8078 2.8078 2.9313 2.9313 5.3627 5.3627 5.4326 5.4326 5.4573 5.4573 8.4635 8.4635 8.4759 8.4759 8.4852 8.4852 9.1020 9.1020 9.1223 9.1223 12.8967 12.8967 12.9248 12.9248 13.0958 13.0958 13.1380 13.1380 13.3144 13.3144 k = 0.0163 0.0094 0.0266 ( 4063 PWs) bands (ev): -5.1658 -5.1658 0.0868 0.0868 0.1089 0.1089 0.1200 0.1200 1.4092 1.4092 1.4158 1.4158 1.4304 1.4304 2.0300 2.0300 2.8014 2.8014 2.8047 2.8047 2.9017 2.9017 5.3601 5.3601 5.4337 5.4337 5.4446 5.4446 8.4810 8.4810 8.4862 8.4862 8.4918 8.4918 9.1258 9.1258 9.1355 9.1355 12.9620 12.9620 12.9851 12.9851 13.1021 13.1021 13.1315 13.1315 13.2431 13.2431 k = 0.0082 0.0047 0.0133 ( 4063 PWs) bands (ev): -5.1688 -5.1688 0.1096 0.1096 0.1202 0.1202 0.1242 0.1242 1.4107 1.4107 1.4127 1.4127 1.4168 1.4168 2.0124 2.0124 2.8022 2.8022 2.8030 2.8030 2.8836 2.8836 5.3576 5.3576 5.4349 5.4349 5.4376 5.4376 8.4906 8.4906 8.4918 8.4918 8.4968 8.4968 9.1410 9.1410 9.1435 9.1435 13.0257 13.0257 13.0426 13.0426 13.1097 13.1097 13.1273 13.1273 13.1738 13.1738 k = 0.0000 0.0000 0.0000 ( 4015 PWs) bands (ev): -5.1698 -5.1698 0.1150 0.1150 0.1260 0.1260 0.1261 0.1261 1.4109 1.4109 1.4110 1.4110 1.4132 1.4132 2.0066 2.0066 2.8024 2.8024 2.8024 2.8024 2.8775 2.8775 5.3566 5.3566 5.4353 5.4353 5.4354 5.4354 8.4935 8.4935 8.4935 8.4935 8.4989 8.4989 9.1462 9.1462 9.1462 9.1462 13.0715 13.0715 13.0715 13.0715 13.1256 13.1256 13.1257 13.1257 13.1262 13.1262 k = 0.0000 0.0000 0.0000 ( 4015 PWs) bands (ev): -5.1698 -5.1698 0.1150 0.1150 0.1260 0.1260 0.1261 0.1261 1.4109 1.4109 1.4110 1.4110 1.4132 1.4132 2.0066 2.0066 2.8024 2.8024 2.8024 2.8024 2.8775 2.8775 5.3566 5.3566 5.4353 5.4353 5.4354 5.4354 8.4935 8.4935 8.4935 8.4935 8.4989 8.4989 9.1462 9.1462 9.1462 9.1462 13.0715 13.0715 13.0715 13.0715 13.1256 13.1256 13.1257 13.1257 13.1262 13.1262 k = 0.0135 0.0078 0.0055 ( 4057 PWs) bands (ev): -5.1688 -5.1688 0.1090 0.1090 0.1204 0.1204 0.1243 0.1243 1.4119 1.4119 1.4133 1.4133 1.4152 1.4152 2.0126 2.0126 2.8025 2.8025 2.8026 2.8026 2.8838 2.8838 5.3576 5.3576 5.4347 5.4347 5.4378 5.4378 8.4909 8.4909 8.4915 8.4915 8.4966 8.4966 9.1421 9.1421 9.1421 9.1421 13.0254 13.0254 13.0417 13.0417 13.1099 13.1099 13.1254 13.1254 13.1752 13.1752 k = 0.0270 0.0156 0.0110 ( 4057 PWs) bands (ev): -5.1657 -5.1657 0.0827 0.0827 0.1126 0.1126 0.1190 0.1190 1.4133 1.4133 1.4204 1.4204 1.4220 1.4220 2.0309 2.0309 2.8029 2.8029 2.8033 2.8033 2.9025 2.9025 5.3599 5.3599 5.4337 5.4337 5.4452 5.4452 8.4830 8.4830 8.4847 8.4847 8.4904 8.4904 9.1302 9.1302 9.1303 9.1303 12.9630 12.9630 12.9842 12.9842 13.1017 13.1017 13.1244 13.1244 13.2473 13.2473 k = 0.0405 0.0234 0.0166 ( 4057 PWs) bands (ev): -5.1606 -5.1606 0.0374 0.0374 0.1035 0.1035 0.1103 0.1103 1.4132 1.4132 1.4321 1.4321 1.4335 1.4335 2.0617 2.0617 2.8035 2.8035 2.8046 2.8046 2.9330 2.9330 5.3606 5.3606 5.4351 5.4351 5.4576 5.4576 8.4691 8.4691 8.4714 8.4714 8.4813 8.4813 9.1115 9.1115 9.1117 9.1117 12.9018 12.9018 12.9238 12.9238 13.0939 13.0939 13.1226 13.1226 13.3227 13.3227 k = 0.0541 0.0312 0.0221 ( 4057 PWs) bands (ev): -5.1535 -5.1535 -0.0229 -0.0229 0.0918 0.0918 0.0985 0.0985 1.4101 1.4101 1.4479 1.4479 1.4493 1.4493 2.1049 2.1049 2.8047 2.8047 2.8066 2.8066 2.9748 2.9748 5.3561 5.3561 5.4428 5.4428 5.4747 5.4747 8.4483 8.4483 8.4507 8.4507 8.4693 8.4693 9.0876 9.0876 9.0879 9.0879 12.8424 12.8424 12.8642 12.8642 13.0843 13.0843 13.1202 13.1202 13.3971 13.3971 k = 0.0676 0.0390 0.0276 ( 4072 PWs) bands (ev): -5.1444 -5.1444 -0.0950 -0.0950 0.0773 0.0773 0.0839 0.0839 1.4026 1.4026 1.4676 1.4676 1.4689 1.4689 2.1599 2.1599 2.8065 2.8065 2.8094 2.8094 3.0268 3.0268 5.3444 5.3444 5.4588 5.4588 5.4965 5.4965 8.4195 8.4195 8.4217 8.4217 8.4538 8.4538 9.0606 9.0606 9.0611 9.0611 12.7845 12.7845 12.8055 12.8055 13.0725 13.0725 13.1170 13.1170 13.4631 13.4631 k = 0.0811 0.0468 0.0331 ( 4087 PWs) bands (ev): -5.1333 -5.1333 -0.1763 -0.1763 0.0604 0.0604 0.0668 0.0668 1.3905 1.3905 1.4906 1.4906 1.4918 1.4918 2.2251 2.2251 2.8092 2.8092 2.8133 2.8133 3.0880 3.0880 5.3266 5.3266 5.4823 5.4823 5.5229 5.5229 8.3814 8.3814 8.3832 8.3832 8.4346 8.4346 9.0326 9.0326 9.0334 9.0334 12.7275 12.7275 12.7475 12.7475 13.0587 13.0587 13.1133 13.1133 13.5092 13.5092 k = 0.0946 0.0546 0.0386 ( 4080 PWs) bands (ev): -5.1202 -5.1202 -0.2648 -0.2648 0.0414 0.0414 0.0476 0.0476 1.3743 1.3743 1.5164 1.5164 1.5174 1.5174 2.2986 2.2986 2.8132 2.8132 2.8186 2.8186 3.1576 3.1576 5.3043 5.3043 5.5120 5.5120 5.5536 5.5536 8.3330 8.3330 8.3343 8.3343 8.4116 8.4116 9.0059 9.0059 9.0069 9.0069 12.6709 12.6709 12.6898 12.6898 13.0430 13.0430 13.1089 13.1089 13.5278 13.5278 k = 0.1081 0.0624 0.0441 ( 4071 PWs) bands (ev): -5.1051 -5.1051 -0.3585 -0.3585 0.0208 0.0208 0.0266 0.0266 1.3548 1.3548 1.5444 1.5444 1.5453 1.5453 2.3787 2.3787 2.8187 2.8187 2.8256 2.8256 3.2346 3.2346 5.2788 5.2788 5.5469 5.5469 5.5884 5.5884 8.2737 8.2737 8.2744 8.2744 8.3844 8.3844 8.9821 8.9821 8.9834 8.9834 12.6145 12.6145 12.6320 12.6320 13.0258 13.0258 13.1040 13.1040 13.5242 13.5242 k = 0.1216 0.0702 0.0497 ( 4071 PWs) bands (ev): -5.0881 -5.0881 -0.4562 -0.4562 -0.0013 -0.0013 0.0042 0.0042 1.3327 1.3327 1.5740 1.5740 1.5748 1.5748 2.4636 2.4636 2.8262 2.8262 2.8346 2.8346 3.3179 3.3179 5.2511 5.2511 5.5863 5.5863 5.6271 5.6271 8.2036 8.2036 8.2038 8.2038 8.3528 8.3528 8.9622 8.9622 8.9637 8.9637 12.5578 12.5578 12.5740 12.5740 13.0073 13.0073 13.0986 13.0986 13.5077 13.5077 k = 0.1351 0.0780 0.0552 ( 4071 PWs) bands (ev): -5.0692 -5.0692 -0.5566 -0.5566 -0.0245 -0.0245 -0.0193 -0.0193 1.3088 1.3088 1.6047 1.6047 1.6053 1.6053 2.5519 2.5519 2.8361 2.8361 2.8460 2.8460 3.4067 3.4067 5.2221 5.2221 5.6296 5.6296 5.6693 5.6693 8.1230 8.1230 8.1235 8.1235 8.3168 8.3168 8.9465 8.9465 8.9483 8.9483 12.5009 12.5009 12.5157 12.5157 12.9878 12.9878 13.0927 13.0927 13.4840 13.4840 k = 0.1486 0.0858 0.0607 ( 4071 PWs) bands (ev): -5.0484 -5.0484 -0.6589 -0.6589 -0.0484 -0.0484 -0.0435 -0.0435 1.2840 1.2840 1.6359 1.6359 1.6361 1.6361 2.6424 2.6424 2.8489 2.8489 2.8602 2.8602 3.4999 3.4999 5.1927 5.1927 5.6766 5.6766 5.7148 5.7148 8.0334 8.0334 8.0345 8.0345 8.2762 8.2762 8.9348 8.9348 8.9367 8.9367 12.4437 12.4437 12.4570 12.4570 12.9676 12.9676 13.0864 13.0864 13.4562 13.4562 k = 0.1622 0.0936 0.0662 ( 4071 PWs) bands (ev): -5.0258 -5.0258 -0.7624 -0.7624 -0.0728 -0.0728 -0.0683 -0.0683 1.2586 1.2586 1.6668 1.6668 1.6670 1.6670 2.7342 2.7342 2.8651 2.8651 2.8777 2.8777 3.5964 3.5964 5.1640 5.1640 5.7266 5.7266 5.7630 5.7630 7.9363 7.9363 7.9382 7.9382 8.2309 8.2309 8.9267 8.9267 8.9287 8.9287 12.3862 12.3862 12.3983 12.3983 12.9472 12.9472 13.0798 13.0798 13.4254 13.4254 k = 0.1757 0.1014 0.0717 ( 4071 PWs) bands (ev): -5.0013 -5.0013 -0.8664 -0.8664 -0.0975 -0.0975 -0.0933 -0.0933 1.2332 1.2332 1.6968 1.6968 1.6975 1.6975 2.8264 2.8264 2.8853 2.8853 2.8988 2.8988 3.6951 3.6951 5.1370 5.1370 5.7792 5.7792 5.8137 5.8137 7.8334 7.8334 7.8359 7.8359 8.1808 8.1808 8.9214 8.9214 8.9235 8.9235 12.3286 12.3286 12.3395 12.3395 12.9266 12.9266 13.0728 13.0728 13.3925 13.3925 k = 0.1892 0.1092 0.0772 ( 4071 PWs) bands (ev): -4.9752 -4.9752 -0.9705 -0.9705 -0.1222 -0.1222 -0.1184 -0.1184 1.2081 1.2081 1.7255 1.7255 1.7268 1.7268 2.9052 2.9052 2.9229 2.9229 2.9240 2.9240 3.7945 3.7945 5.1132 5.1132 5.8337 5.8337 5.8662 5.8662 7.7260 7.7260 7.7292 7.7292 8.1258 8.1258 8.9185 8.9185 8.9206 8.9206 12.2712 12.2712 12.2810 12.2810 12.9062 12.9062 13.0656 13.0656 13.3574 13.3574 k = 0.2027 0.1170 0.0828 ( 4065 PWs) bands (ev): -4.9474 -4.9474 -1.0742 -1.0742 -0.1468 -0.1468 -0.1433 -0.1433 1.1836 1.1836 1.7525 1.7525 1.7547 1.7547 2.9363 2.9363 2.9535 2.9535 3.0122 3.0122 3.8933 3.8933 5.0942 5.0942 5.8895 5.8895 5.9198 5.9198 7.6157 7.6157 7.6197 7.6197 8.0661 8.0661 8.9174 8.9174 8.9194 8.9194 12.2143 12.2143 12.2230 12.2230 12.8863 12.8863 13.0581 13.0581 13.3203 13.3203 k = 0.2162 0.1248 0.0883 ( 4065 PWs) bands (ev): -4.9180 -4.9180 -1.1772 -1.1772 -0.1711 -0.1711 -0.1680 -0.1680 1.1598 1.1598 1.7774 1.7774 1.7806 1.7806 2.9700 2.9700 2.9878 2.9878 3.1025 3.1025 3.9898 3.9898 5.0817 5.0817 5.9456 5.9456 5.9735 5.9735 7.5040 7.5040 7.5089 7.5089 8.0017 8.0017 8.9175 8.9175 8.9194 8.9194 12.1581 12.1581 12.1660 12.1660 12.8670 12.8670 13.0506 13.0506 13.2807 13.2807 k = 0.2297 0.1326 0.0938 ( 4062 PWs) bands (ev): -4.8871 -4.8871 -1.2792 -1.2792 -0.1949 -0.1949 -0.1921 -0.1921 1.1370 1.1370 1.8001 1.8001 1.8044 1.8044 3.0086 3.0086 3.0269 3.0269 3.1910 3.1910 4.0820 4.0820 5.0779 5.0779 6.0008 6.0008 6.0262 6.0262 7.3927 7.3927 7.3985 7.3985 7.9327 7.9327 8.9184 8.9184 8.9202 8.9202 12.1031 12.1031 12.1102 12.1102 12.8485 12.8485 13.0429 13.0429 13.2381 13.2381 k = 0.2432 0.1404 0.0993 ( 4068 PWs) bands (ev): -4.8547 -4.8547 -1.3799 -1.3799 -0.2182 -0.2182 -0.2157 -0.2157 1.1152 1.1152 1.8203 1.8203 1.8258 1.8258 3.0524 3.0524 3.0711 3.0711 3.2768 3.2768 4.1682 4.1682 5.0851 5.0851 6.0533 6.0533 6.0759 6.0759 7.2837 7.2837 7.2907 7.2907 7.8593 7.8593 8.9198 8.9198 8.9214 8.9214 12.0496 12.0496 12.0561 12.0561 12.8309 12.8309 13.0353 13.0353 13.1920 13.1920 k = 0.2568 0.1482 0.1048 ( 4074 PWs) bands (ev): -4.8210 -4.8210 -1.4790 -1.4790 -0.2408 -0.2408 -0.2386 -0.2386 1.0945 1.0945 1.8380 1.8380 1.8449 1.8449 3.1014 3.1014 3.1203 3.1203 3.3587 3.3587 4.2469 4.2469 5.1054 5.1054 6.1006 6.1006 6.1202 6.1202 7.1799 7.1799 7.1885 7.1885 7.7816 7.7816 8.9212 8.9212 8.9226 8.9226 11.9981 11.9981 12.0040 12.0040 12.8144 12.8144 13.0276 13.0276 13.1416 13.1416 k = 0.2703 0.1560 0.1103 ( 4065 PWs) bands (ev): -4.7861 -4.7861 -1.5763 -1.5763 -0.2625 -0.2625 -0.2607 -0.2607 1.0750 1.0750 1.8532 1.8532 1.8616 1.8616 3.1557 3.1557 3.1746 3.1746 3.4356 3.4356 4.3177 4.3177 5.1399 5.1399 6.1389 6.1389 6.1551 6.1551 7.0854 7.0854 7.0958 7.0958 7.6999 7.6999 8.9223 8.9223 8.9236 8.9236 11.9489 11.9489 11.9544 11.9544 12.7990 12.7990 13.0201 13.0201 13.0864 13.0864 k = 0.2838 0.1638 0.1159 ( 4071 PWs) bands (ev): -4.7502 -4.7502 -1.6714 -1.6714 -0.2834 -0.2834 -0.2818 -0.2818 1.0568 1.0568 1.8660 1.8660 1.8760 1.8760 3.2149 3.2149 3.2337 3.2337 3.5061 3.5061 4.3817 4.3817 5.1887 5.1887 6.1626 6.1626 6.1753 6.1753 7.0055 7.0055 7.0180 7.0180 7.6143 7.6143 8.9229 8.9229 8.9239 8.9239 11.9025 11.9025 11.9077 11.9077 12.7847 12.7847 13.0127 13.0127 13.0258 13.0258 k = 0.2973 0.1716 0.1214 ( 4074 PWs) bands (ev): -4.7134 -4.7134 -1.7643 -1.7643 -0.3034 -0.3034 -0.3021 -0.3021 1.0397 1.0397 1.8767 1.8767 1.8882 1.8882 3.2791 3.2791 3.2976 3.2976 3.5687 3.5687 4.4415 4.4415 5.2501 5.2501 6.1652 6.1652 6.1742 6.1742 6.9469 6.9469 6.9616 6.9616 7.5253 7.5253 8.9226 8.9226 8.9234 8.9234 11.8594 11.8594 11.8643 11.8643 12.7717 12.7717 12.9596 12.9596 13.0054 13.0054 k = 0.3108 0.1794 0.1269 ( 4080 PWs) bands (ev): -4.6759 -4.6759 -1.8544 -1.8544 -0.3223 -0.3223 -0.3212 -0.3212 1.0240 1.0240 1.8854 1.8854 1.8985 1.8985 3.3479 3.3479 3.3661 3.3661 3.6221 3.6221 4.5003 4.5003 5.3214 5.3214 6.1410 6.1410 6.1470 6.1470 6.9151 6.9151 6.9315 6.9315 7.4332 7.4332 8.9213 8.9213 8.9218 8.9218 11.8199 11.8199 11.8245 11.8245 12.7598 12.7598 12.8882 12.8882 12.9456 12.9456 k = 0.3243 0.1872 0.1324 ( 4074 PWs) bands (ev): -4.6379 -4.6379 -1.9417 -1.9417 -0.3401 -0.3401 -0.3393 -0.3393 1.0094 1.0094 1.8924 1.8924 1.9071 1.9071 3.4210 3.4210 3.4388 3.4388 3.6655 3.6655 4.5616 4.5616 5.3996 5.3996 6.0893 6.0893 6.0933 6.0933 6.9107 6.9107 6.9278 6.9278 7.3382 7.3382 8.9187 8.9187 8.9189 8.9189 11.7846 11.7846 11.7890 11.7890 12.7491 12.7491 12.8122 12.8122 12.8652 12.8652 k = 0.3378 0.1951 0.1379 ( 4074 PWs) bands (ev): -4.5997 -4.5997 -2.0257 -2.0257 -0.3568 -0.3568 -0.3562 -0.3562 0.9961 0.9961 1.8979 1.8979 1.9141 1.9141 3.4983 3.4983 3.5157 3.5157 3.6988 3.6988 4.6279 4.6279 5.4815 5.4815 6.0145 6.0145 6.0175 6.0175 6.9289 6.9289 6.9458 6.9458 7.2408 7.2408 8.9145 8.9145 8.9146 8.9146 11.7537 11.7537 11.7579 11.7579 12.7326 12.7326 12.7396 12.7396 12.7812 12.7812 k = 0.3514 0.2029 0.1434 ( 4104 PWs) bands (ev): -4.5616 -4.5616 -2.1061 -2.1061 -0.3723 -0.3723 -0.3719 -0.3719 0.9840 0.9840 1.9022 1.9022 1.9198 1.9198 3.5794 3.5794 3.5964 3.5964 3.7227 3.7227 4.7005 4.7005 5.5645 5.5645 5.9232 5.9232 5.9259 5.9259 6.9628 6.9628 6.9789 6.9789 7.1414 7.1414 8.9087 8.9087 8.9090 8.9090 11.7278 11.7278 11.7318 11.7318 12.6505 12.6505 12.6951 12.6951 12.7313 12.7313 k = 0.3649 0.2107 0.1490 ( 4110 PWs) bands (ev): -4.5240 -4.5240 -2.1824 -2.1824 -0.3866 -0.3866 -0.3864 -0.3864 0.9731 0.9731 1.9053 1.9053 1.9243 1.9243 3.6638 3.6638 3.6806 3.6806 3.7386 3.7386 4.7797 4.7797 5.6460 5.6460 5.8210 5.8210 5.8238 5.8238 7.0053 7.0053 7.0214 7.0214 7.0417 7.0417 8.9013 8.9013 8.9020 8.9020 11.7072 11.7072 11.7109 11.7109 12.5672 12.5672 12.6081 12.6081 12.7240 12.7240 k = 0.3784 0.2185 0.1545 ( 4101 PWs) bands (ev): -4.4872 -4.4872 -2.2543 -2.2543 -0.3996 -0.3996 -0.3995 -0.3995 0.9634 0.9634 1.9077 1.9077 1.9279 1.9279 3.7409 3.7409 3.7586 3.7586 3.7683 3.7683 4.8649 4.8649 5.7115 5.7115 5.7152 5.7152 5.7246 5.7246 6.9380 6.9380 7.0560 7.0560 7.0689 7.0689 8.8925 8.8925 8.8935 8.8935 11.6922 11.6922 11.6957 11.6957 12.4838 12.4838 12.5217 12.5217 12.7177 12.7177 k = 0.3919 0.2263 0.1600 ( 4095 PWs) bands (ev): -4.4518 -4.4518 -2.3212 -2.3212 -0.4115 -0.4115 -0.4112 -0.4112 0.9548 0.9548 1.9094 1.9094 1.9307 1.9307 3.7497 3.7497 3.8451 3.8451 3.8592 3.8592 4.9554 4.9554 5.5990 5.5990 5.6026 5.6026 5.7963 5.7963 6.8366 6.8366 7.1064 7.1064 7.1181 7.1181 8.8824 8.8824 8.8838 8.8838 11.6830 11.6830 11.6862 11.6862 12.4015 12.4015 12.4368 12.4368 12.7124 12.7124 k = 0.4054 0.2341 0.1655 ( 4098 PWs) bands (ev): -4.4183 -4.4183 -2.3826 -2.3826 -0.4220 -0.4220 -0.4217 -0.4217 0.9473 0.9473 1.9105 1.9105 1.9328 1.9328 3.7504 3.7504 3.9391 3.9391 3.9530 3.9530 5.0500 5.0500 5.4836 5.4836 5.4877 5.4877 5.8608 5.8608 6.7362 6.7362 7.1563 7.1563 7.1668 7.1668 8.8715 8.8715 8.8731 8.8731 11.6800 11.6800 11.6827 11.6827 12.3212 12.3212 12.3546 12.3546 12.7080 12.7080 k = 0.4189 0.2419 0.1710 ( 4098 PWs) bands (ev): -4.3873 -4.3873 -2.4378 -2.4378 -0.4312 -0.4312 -0.4307 -0.4307 0.9408 0.9408 1.9112 1.9112 1.9344 1.9344 3.7486 3.7486 4.0361 4.0361 4.0496 4.0496 5.1476 5.1476 5.3672 5.3672 5.3717 5.3717 5.9148 5.9148 6.6390 6.6390 7.2037 7.2037 7.2130 7.2130 8.8600 8.8600 8.8620 8.8620 11.6832 11.6832 11.6851 11.6851 12.2440 12.2440 12.2760 12.2760 12.7045 12.7045 k = 0.4324 0.2497 0.1765 ( 4098 PWs) bands (ev): -4.3594 -4.3594 -2.4862 -2.4862 -0.4390 -0.4390 -0.4384 -0.4384 0.9354 0.9354 1.9116 1.9116 1.9356 1.9356 3.7455 3.7455 4.1358 4.1358 4.1488 4.1488 5.2448 5.2448 5.2527 5.2527 5.2553 5.2553 5.9550 5.9550 6.5479 6.5479 7.2469 7.2469 7.2552 7.2552 8.8487 8.8487 8.8510 8.8510 11.6925 11.6925 11.6935 11.6935 12.1706 12.1706 12.2019 12.2019 12.7017 12.7017 k = 0.4459 0.2575 0.1821 ( 4092 PWs) bands (ev): -4.3353 -4.3353 -2.5271 -2.5271 -0.4454 -0.4454 -0.4447 -0.4447 0.9311 0.9311 1.9119 1.9119 1.9365 1.9365 3.7420 3.7420 4.2377 4.2377 4.2504 4.2504 5.1339 5.1339 5.1393 5.1393 5.3472 5.3472 5.9765 5.9765 6.4680 6.4680 7.2846 7.2846 7.2919 7.2919 8.8380 8.8380 8.8406 8.8406 11.7073 11.7073 11.7078 11.7078 12.1020 12.1020 12.1335 12.1335 12.6995 12.6995 k = 0.4595 0.2653 0.1876 ( 4104 PWs) bands (ev): -4.3157 -4.3157 -2.5597 -2.5597 -0.4504 -0.4504 -0.4497 -0.4497 0.9277 0.9277 1.9120 1.9120 1.9371 1.9371 3.7387 3.7387 4.3417 4.3417 4.3540 4.3540 5.0186 5.0186 5.0242 5.0242 5.4455 5.4455 5.9740 5.9740 6.4055 6.4055 7.3153 7.3153 7.3219 7.3219 8.8288 8.8288 8.8317 8.8317 11.7255 11.7255 11.7284 11.7284 12.0394 12.0394 12.0723 12.0723 12.6979 12.6979 k = 0.4730 0.2731 0.1931 ( 4098 PWs) bands (ev): -4.3012 -4.3012 -2.5836 -2.5836 -0.4540 -0.4540 -0.4532 -0.4532 0.9253 0.9253 1.9121 1.9121 1.9375 1.9375 3.7360 3.7360 4.4468 4.4468 4.4593 4.4593 4.9052 4.9052 4.9106 4.9106 5.5386 5.5386 5.9457 5.9457 6.3652 6.3652 7.3381 7.3381 7.3442 7.3442 8.8216 8.8216 8.8247 8.8247 11.7460 11.7460 11.7528 11.7528 11.9848 11.9848 12.0207 12.0207 12.6969 12.6969 k = 0.4865 0.2809 0.1986 ( 4092 PWs) bands (ev): -4.2923 -4.2923 -2.5981 -2.5981 -0.4562 -0.4562 -0.4553 -0.4553 0.9239 0.9239 1.9121 1.9121 1.9377 1.9377 3.7343 3.7343 4.5506 4.5506 4.5645 4.5645 4.7964 4.7964 4.8005 4.8005 5.6169 5.6169 5.9025 5.9025 6.3451 6.3451 7.3522 7.3522 7.3579 7.3579 8.8171 8.8171 8.8203 8.8203 11.7642 11.7642 11.7764 11.7764 11.9428 11.9428 11.9838 11.9838 12.6963 12.6963 k = 0.5000 0.2887 0.2041 ( 4092 PWs) bands (ev): -4.2893 -4.2893 -2.6030 -2.6030 -0.4569 -0.4569 -0.4560 -0.4560 0.9234 0.9234 1.9121 1.9121 1.9378 1.9378 3.7337 3.7337 4.6215 4.6215 4.6420 4.6420 4.7212 4.7212 4.7238 4.7238 5.6527 5.6527 5.8774 5.8774 6.3393 6.3393 7.3569 7.3569 7.3625 7.3625 8.8155 8.8155 8.8188 8.8188 11.7720 11.7720 11.7878 11.7878 11.9254 11.9254 11.9697 11.9697 12.6961 12.6961 k = 0.5000 0.2887 0.2041 ( 4092 PWs) bands (ev): -4.2893 -4.2893 -2.6030 -2.6030 -0.4569 -0.4569 -0.4560 -0.4560 0.9234 0.9234 1.9121 1.9121 1.9378 1.9378 3.7337 3.7337 4.6215 4.6215 4.6420 4.6420 4.7212 4.7212 4.7238 4.7238 5.6527 5.6527 5.8774 5.8774 6.3393 6.3393 7.3569 7.3569 7.3625 7.3625 8.8155 8.8155 8.8188 8.8188 11.7720 11.7720 11.7878 11.7878 11.9254 11.9254 11.9697 11.9697 12.6961 12.6961 k = 0.5048 0.2748 0.2120 ( 4092 PWs) bands (ev): -4.2887 -4.2887 -2.6018 -2.6018 -0.4643 -0.4643 -0.4574 -0.4574 0.9313 0.9313 1.9114 1.9114 1.9378 1.9378 3.7399 3.7399 4.5906 4.5906 4.6086 4.6086 4.7452 4.7452 4.7541 4.7541 5.6581 5.6581 5.8810 5.8810 6.3424 6.3424 7.3581 7.3581 7.3637 7.3637 8.8110 8.8110 8.8146 8.8146 11.7283 11.7283 11.7494 11.7494 11.9514 11.9514 11.9941 11.9941 12.7102 12.7102 k = 0.5096 0.2609 0.2198 ( 4094 PWs) bands (ev): -4.2869 -4.2869 -2.5984 -2.5984 -0.4873 -0.4873 -0.4606 -0.4606 0.9543 0.9543 1.9059 1.9059 1.9419 1.9419 3.7583 3.7583 4.5277 4.5277 4.5533 4.5533 4.7800 4.7800 4.8080 4.8080 5.6743 5.6743 5.8913 5.8913 6.3516 6.3516 7.3616 7.3616 7.3671 7.3671 8.7960 8.7960 8.8037 8.8037 11.6382 11.6382 11.6645 11.6645 11.9871 11.9871 12.0416 12.0416 12.7514 12.7514 k = 0.5144 0.2470 0.2277 ( 4090 PWs) bands (ev): -4.2839 -4.2839 -2.5928 -2.5928 -0.5237 -0.5237 -0.4658 -0.4658 0.9904 0.9904 1.8926 1.8926 1.9541 1.9541 3.7876 3.7876 4.4514 4.4514 4.4973 4.4973 4.8053 4.8053 4.8673 4.8673 5.7008 5.7008 5.9077 5.9077 6.3670 6.3670 7.3672 7.3672 7.3728 7.3728 8.7703 8.7703 8.7864 8.7864 11.5321 11.5321 11.5579 11.5579 12.0113 12.0113 12.0875 12.0875 12.8169 12.8169 k = 0.5192 0.2332 0.2355 ( 4090 PWs) bands (ev): -4.2796 -4.2796 -2.5848 -2.5848 -0.5715 -0.5715 -0.4730 -0.4730 1.0367 1.0367 1.8738 1.8738 1.9735 1.9735 3.8260 3.8260 4.3692 4.3692 4.4420 4.4420 4.8187 4.8187 4.9290 4.9290 5.7362 5.7362 5.9292 5.9292 6.3887 6.3887 7.3750 7.3750 7.3809 7.3809 8.7345 8.7345 8.7625 8.7625 11.4163 11.4163 11.4409 11.4409 12.0252 12.0252 12.1253 12.1253 12.9016 12.9016 k = 0.5240 0.2193 0.2434 ( 4087 PWs) bands (ev): -4.2743 -4.2743 -2.5747 -2.5747 -0.6284 -0.6284 -0.4819 -0.4819 1.0893 1.0893 1.8532 1.8532 1.9991 1.9991 3.8696 3.8696 4.2861 4.2861 4.3876 4.3876 4.8212 4.8212 4.9920 4.9920 5.7786 5.7786 5.9548 5.9548 6.4165 6.4165 7.3847 7.3847 7.3912 7.3912 8.6889 8.6889 8.7322 8.7322 11.2902 11.2902 11.3223 11.3223 12.0320 12.0320 12.1557 12.1557 12.9992 12.9992 k = 0.5288 0.2054 0.2512 ( 4084 PWs) bands (ev): -4.2678 -4.2678 -2.5623 -2.5623 -0.6922 -0.6922 -0.4925 -0.4925 1.1439 1.1439 1.8345 1.8345 2.0304 2.0304 3.9100 3.9100 4.2107 4.2107 4.3342 4.3342 4.8149 4.8149 5.0561 5.0561 5.8254 5.8254 5.9840 5.9840 6.4504 6.4504 7.3964 7.3964 7.4036 7.4036 8.6339 8.6339 8.6957 8.6957 11.1552 11.1552 11.2058 11.2058 12.0346 12.0346 12.1807 12.1807 13.1004 13.1004 k = 0.5337 0.1915 0.2591 ( 4086 PWs) bands (ev): -4.2602 -4.2602 -2.5478 -2.5478 -0.7612 -0.7612 -0.5046 -0.5046 1.1952 1.1952 1.8226 1.8226 2.0671 2.0671 3.9252 3.9252 4.1643 4.1643 4.2820 4.2820 4.8022 4.8022 5.1209 5.1209 5.8738 5.8738 6.0167 6.0167 6.4901 6.4901 7.4100 7.4100 7.4178 7.4178 8.5701 8.5701 8.6531 8.6531 11.0146 11.0146 11.0913 11.0913 12.0354 12.0354 12.2023 12.2023 13.1781 13.1781 k = 0.5385 0.1776 0.2669 ( 4083 PWs) bands (ev): -4.2516 -4.2516 -2.5310 -2.5310 -0.8338 -0.8338 -0.5179 -0.5179 1.2369 1.2369 1.8233 1.8233 2.1089 2.1089 3.8873 3.8873 4.1736 4.1736 4.2309 4.2309 4.7861 4.7861 5.1865 5.1865 5.9210 5.9210 6.0529 6.0529 6.5349 6.5349 7.4255 7.4255 7.4335 7.4335 8.4980 8.4980 8.6050 8.6050 10.8708 10.8708 10.9789 10.9789 12.0363 12.0363 12.2219 12.2219 13.1866 13.1866 k = 0.5433 0.1638 0.2748 ( 4079 PWs) bands (ev): -4.2419 -4.2419 -2.5122 -2.5122 -0.9090 -0.9090 -0.5324 -0.5324 1.2631 1.2631 1.8422 1.8422 2.1557 2.1557 3.8110 3.8110 4.1807 4.1807 4.2224 4.2224 4.7696 4.7696 5.2526 5.2526 5.9652 5.9652 6.0931 6.0931 6.5843 6.5843 7.4428 7.4428 7.4503 7.4503 8.4183 8.4183 8.5515 8.5515 10.7251 10.7251 10.8690 10.8690 12.0384 12.0384 12.2405 12.2405 13.1587 13.1587 k = 0.5481 0.1499 0.2826 ( 4085 PWs) bands (ev): -4.2314 -4.2314 -2.4912 -2.4912 -0.9857 -0.9857 -0.5477 -0.5477 1.2707 1.2707 1.8823 1.8823 2.2070 2.2070 3.7199 3.7199 4.1322 4.1322 4.2829 4.2829 4.7570 4.7570 5.3191 5.3191 6.0055 6.0055 6.1367 6.1367 6.6374 6.6374 7.4616 7.4616 7.4679 7.4679 8.3317 8.3317 8.4932 8.4932 10.5784 10.5784 10.7622 10.7622 12.0427 12.0427 12.2586 12.2586 13.1214 13.1214 k = 0.5529 0.1360 0.2905 ( 4083 PWs) bands (ev): -4.2200 -4.2200 -2.4682 -2.4682 -1.0631 -1.0631 -0.5638 -0.5638 1.2610 1.2610 1.9421 1.9421 2.2629 2.2629 3.6234 3.6234 4.0849 4.0849 4.3413 4.3413 4.7540 4.7540 5.3859 5.3859 6.0421 6.0421 6.1828 6.1828 6.6930 6.6930 7.4815 7.4815 7.4858 7.4858 8.2393 8.2393 8.4304 8.4304 10.4313 10.4313 10.6587 10.6587 12.0499 12.0499 12.2767 12.2767 13.0805 13.0805 k = 0.5577 0.1221 0.2983 ( 4086 PWs) bands (ev): -4.2078 -4.2078 -2.4432 -2.4432 -1.1406 -1.1406 -0.5803 -0.5803 1.2383 1.2383 2.0173 2.0173 2.3229 2.3229 3.5249 3.5249 4.0388 4.0388 4.3870 4.3870 4.7684 4.7684 5.4530 5.4530 6.0759 6.0759 6.2301 6.2301 6.7503 6.7503 7.5014 7.5014 7.5044 7.5044 8.1423 8.1423 8.3638 8.3638 10.2844 10.2844 10.5590 10.5590 12.0604 12.0604 12.2950 12.2950 13.0379 13.0379 k = 0.5625 0.1083 0.3062 ( 4092 PWs) bands (ev): -4.1950 -4.1950 -2.4163 -2.4163 -1.2176 -1.2176 -0.5972 -0.5972 1.2069 1.2069 2.1032 2.1032 2.3869 2.3869 3.4259 3.4259 3.9942 3.9942 4.4125 4.4125 4.8062 4.8062 5.5202 5.5202 6.1079 6.1079 6.2777 6.2777 6.8079 6.8079 7.5190 7.5190 7.5237 7.5237 8.0427 8.0427 8.2938 8.2938 10.1379 10.1379 10.4635 10.4635 12.0745 12.0745 12.3137 12.3137 12.9946 12.9946 k = 0.5673 0.0944 0.3140 ( 4094 PWs) bands (ev): -4.1817 -4.1817 -2.3876 -2.3876 -1.2936 -1.2936 -0.6142 -0.6142 1.1700 1.1700 2.1963 2.1963 2.4547 2.4547 3.3275 3.3275 3.9508 3.9508 4.4181 4.4181 4.8664 4.8664 5.5873 5.5873 6.1388 6.1388 6.3249 6.3249 6.8648 6.8648 7.5345 7.5345 7.5401 7.5401 7.9443 7.9443 8.2212 8.2212 9.9923 9.9923 10.3722 10.3722 12.0924 12.0924 12.3330 12.3330 12.9515 12.9515 k = 0.5721 0.0805 0.3219 ( 4098 PWs) bands (ev): -4.1680 -4.1680 -2.3572 -2.3572 -1.3681 -1.3681 -0.6312 -0.6312 1.1302 1.1302 2.2934 2.2934 2.5260 2.5260 3.2307 3.2307 3.9089 3.9089 4.4100 4.4100 4.9423 4.9423 5.6543 5.6543 6.1691 6.1691 6.3712 6.3712 6.9197 6.9197 7.5443 7.5443 7.5489 7.5489 7.8554 7.8554 8.1469 8.1469 9.8477 9.8477 10.2854 10.2854 12.1140 12.1140 12.3528 12.3528 12.9089 12.9089 k = 0.5769 0.0666 0.3297 ( 4100 PWs) bands (ev): -4.1540 -4.1540 -2.3252 -2.3252 -1.4407 -1.4407 -0.6480 -0.6480 1.0888 1.0888 2.3919 2.3919 2.6007 2.6007 3.1367 3.1367 3.8684 3.8684 4.3944 4.3944 5.0271 5.0271 5.7209 5.7209 6.1991 6.1991 6.4167 6.4167 6.9717 6.9717 7.5208 7.5208 7.5600 7.5600 7.7940 7.7940 8.0720 8.0720 9.7046 9.7046 10.2031 10.2031 12.1395 12.1395 12.3732 12.3732 12.8675 12.8675 k = 0.5817 0.0527 0.3376 ( 4099 PWs) bands (ev): -4.1399 -4.1399 -2.2919 -2.2919 -1.5108 -1.5108 -0.6644 -0.6644 1.0472 1.0472 2.4883 2.4883 2.6784 2.6784 3.0478 3.0478 3.8293 3.8293 4.3757 4.3757 5.1160 5.1160 5.7872 5.7872 6.2291 6.2291 6.4611 6.4611 7.0193 7.0193 7.4535 7.4535 7.5688 7.5688 7.7752 7.7752 7.9977 7.9977 9.5631 9.5631 10.1252 10.1252 12.1687 12.1687 12.3942 12.3942 12.8276 12.8276 k = 0.5865 0.0389 0.3454 ( 4103 PWs) bands (ev): -4.1260 -4.1260 -2.2575 -2.2575 -1.5778 -1.5778 -0.6805 -0.6805 1.0059 1.0059 2.5760 2.5760 2.7591 2.7591 2.9697 2.9697 3.7917 3.7917 4.3565 4.3565 5.2056 5.2056 5.8529 5.8529 6.2592 6.2592 6.5043 6.5043 7.0613 7.0613 7.3542 7.3542 7.5746 7.5746 7.7880 7.7880 7.9259 7.9259 9.4235 9.4235 10.0515 10.0515 12.2016 12.2016 12.4158 12.4158 12.7896 12.7896 k = 0.5913 0.0250 0.3533 ( 4103 PWs) bands (ev): -4.1124 -4.1124 -2.2225 -2.2225 -1.6410 -1.6410 -0.6959 -0.6959 0.9655 0.9655 2.6366 2.6366 2.8424 2.8424 2.9198 2.9198 3.7556 3.7556 4.3390 4.3390 5.2933 5.2933 5.9178 5.9178 6.2895 6.2895 6.5462 6.5462 7.0961 7.0961 7.2393 7.2393 7.5774 7.5774 7.8164 7.8164 7.8590 7.8590 9.2862 9.2862 9.9816 9.9816 12.2380 12.2380 12.4380 12.4380 12.7540 12.7540 k = 0.5962 0.0111 0.3611 ( 4100 PWs) bands (ev): -4.0995 -4.0995 -2.1876 -2.1876 -1.6994 -1.6994 -0.7107 -0.7107 0.9264 0.9264 2.6375 2.6375 2.9250 2.9250 2.9327 2.9327 3.7212 3.7212 4.3247 4.3247 5.3770 5.3770 5.9818 5.9818 6.3200 6.3200 6.5860 6.5860 7.1163 7.1163 7.1228 7.1228 7.5771 7.5771 7.7996 7.7996 7.8533 7.8533 9.1514 9.1514 9.9151 9.9151 12.2779 12.2779 12.4606 12.4606 12.7209 12.7209 k = 0.6010-0.0028 0.3690 ( 4100 PWs) bands (ev): -4.0873 -4.0873 -2.1541 -2.1541 -1.7513 -1.7513 -0.7248 -0.7248 0.8888 0.8888 2.5850 2.5850 2.9908 2.9908 3.0167 3.0167 3.6884 3.6884 4.3153 4.3153 5.4546 5.4546 6.0448 6.0448 6.3503 6.3503 6.6227 6.6227 6.9902 6.9902 7.1390 7.1390 7.5742 7.5742 7.7514 7.7514 7.8944 7.8944 9.0198 9.0198 9.8513 9.8513 12.3210 12.3210 12.4834 12.4834 12.6909 12.6909 k = 0.6058-0.0167 0.3768 ( 4092 PWs) bands (ev): -4.0763 -4.0763 -2.1242 -2.1242 -1.7944 -1.7944 -0.7379 -0.7379 0.8530 0.8530 2.5124 2.5124 3.0702 3.0702 3.1060 3.1060 3.6577 3.6577 4.3124 4.3124 5.5244 5.5244 6.1066 6.1066 6.3797 6.3797 6.6543 6.6543 6.8612 6.8612 7.1469 7.1469 7.5696 7.5696 7.7163 7.7163 7.9384 7.9384 8.8921 8.8921 9.7896 9.7896 12.3673 12.3673 12.5062 12.5062 12.6645 12.6645 k = 0.6106-0.0305 0.3847 ( 4094 PWs) bands (ev): -4.0668 -4.0668 -2.1017 -2.1017 -1.8244 -1.8244 -0.7502 -0.7502 0.8190 0.8190 2.4342 2.4342 3.1508 3.1508 3.1962 3.1962 3.6295 3.6295 4.3177 4.3177 5.5847 5.5847 6.1670 6.1670 6.4062 6.4062 6.6782 6.6782 6.7309 6.7309 7.1500 7.1500 7.5643 7.5643 7.6955 7.6955 7.9833 7.9833 8.7699 8.7699 9.7294 9.7294 12.4164 12.4164 12.5278 12.5278 12.6427 12.6427 k = 0.6154-0.0444 0.3925 ( 4092 PWs) bands (ev): -4.0590 -4.0590 -2.0914 -2.0914 -1.8363 -1.8363 -0.7614 -0.7614 0.7870 0.7870 2.3551 2.3551 3.2260 3.2260 3.2856 3.2856 3.6053 3.6053 4.3332 4.3332 5.6345 5.6345 6.2258 6.2258 6.4258 6.4258 6.6002 6.6002 6.6928 6.6928 7.1551 7.1551 7.5591 7.5591 7.6881 7.6881 8.0263 8.0263 8.6557 8.6557 9.6699 9.6699 12.4681 12.4681 12.5457 12.5457 12.6283 12.6283 k = 0.6202-0.0583 0.4004 ( 4093 PWs) bands (ev): -4.0533 -4.0533 -2.0951 -2.0951 -1.8279 -1.8279 -0.7716 -0.7716 0.7569 0.7569 2.2772 2.2772 3.2923 3.2923 3.3696 3.3696 3.5892 3.5892 4.3607 4.3607 5.6730 5.6730 6.2823 6.2823 6.4320 6.4320 6.4703 6.4703 6.7002 6.7002 7.1676 7.1676 7.5553 7.5553 7.6924 7.6924 8.0614 8.0614 8.5555 8.5555 9.6104 9.6104 12.5217 12.5217 12.5547 12.5547 12.6269 12.6269 k = 0.6250-0.0722 0.4082 ( 4089 PWs) bands (ev): -4.0501 -4.0501 -2.1091 -2.1091 -1.8028 -1.8028 -0.7806 -0.7806 0.7288 0.7288 2.2014 2.2014 3.3473 3.3473 3.4340 3.4340 3.5951 3.5951 4.4014 4.4014 5.7001 5.7001 6.3197 6.3197 6.3582 6.3582 6.4166 6.4166 6.7077 6.7077 7.1880 7.1880 7.5562 7.5562 7.7060 7.7060 8.0768 8.0768 8.4813 8.4813 9.5506 9.5506 12.5491 12.5491 12.5799 12.5799 12.6411 12.6411 k = 0.6250-0.0722 0.4082 ( 4089 PWs) bands (ev): -4.0501 -4.0501 -2.1091 -2.1091 -1.8028 -1.8028 -0.7806 -0.7806 0.7288 0.7288 2.2014 2.2014 3.3473 3.3473 3.4340 3.4340 3.5951 3.5951 4.4014 4.4014 5.7001 5.7001 6.3197 6.3197 6.3582 6.3582 6.4166 6.4166 6.7077 6.7077 7.1880 7.1880 7.5562 7.5562 7.7060 7.7060 8.0768 8.0768 8.4813 8.4813 9.5506 9.5506 12.5491 12.5491 12.5799 12.5799 12.6411 12.6411 k = 0.6172-0.0677 0.4210 ( 4092 PWs) bands (ev): -4.0498 -4.0498 -2.1083 -2.1083 -1.8024 -1.8024 -0.7870 -0.7870 0.7375 0.7375 2.2020 2.2020 3.2885 3.2885 3.4920 3.4920 3.5876 3.5876 4.4093 4.4093 5.7001 5.7001 6.3116 6.3116 6.3204 6.3204 6.4545 6.4545 6.7124 6.7124 7.1906 7.1906 7.5576 7.5576 7.7048 7.7048 8.0755 8.0755 8.4761 8.4761 9.5586 9.5586 12.4851 12.4851 12.5440 12.5440 12.7346 12.7346 k = 0.6094-0.0631 0.4338 ( 4094 PWs) bands (ev): -4.0490 -4.0490 -2.1057 -2.1057 -1.8013 -1.8013 -0.8054 -0.8054 0.7630 0.7630 2.2039 2.2039 3.2001 3.2001 3.5659 3.5659 3.5780 3.5780 4.4321 4.4321 5.7001 5.7001 6.2628 6.2628 6.2896 6.2896 6.5112 6.5112 6.7254 6.7254 7.1981 7.1981 7.5616 7.5616 7.7011 7.7011 8.0713 8.0713 8.4610 8.4610 9.5823 9.5823 12.3684 12.3684 12.5228 12.5228 12.8538 12.8538 k = 0.6016-0.0586 0.4465 ( 4098 PWs) bands (ev): -4.0476 -4.0476 -2.1013 -2.1013 -1.7996 -1.7996 -0.8346 -0.8346 0.8041 0.8041 2.2070 2.2070 3.1085 3.1085 3.5324 3.5324 3.6653 3.6653 4.4677 4.4677 5.6999 5.6999 6.2041 6.2041 6.2553 6.2553 6.5692 6.5692 6.7446 6.7446 7.2101 7.2101 7.5684 7.5684 7.6947 7.6947 8.0645 8.0645 8.4374 8.4374 9.6203 9.6203 12.2512 12.2512 12.4899 12.4899 12.9746 12.9746 k = 0.5938-0.0541 0.4593 ( 4094 PWs) bands (ev): -4.0457 -4.0457 -2.0952 -2.0952 -1.7973 -1.7973 -0.8726 -0.8726 0.8587 0.8587 2.2114 2.2114 3.0160 3.0160 3.4899 3.4899 3.7516 3.7516 4.5131 4.5131 5.6996 5.6996 6.1459 6.1459 6.2120 6.2120 6.6269 6.6269 6.7677 6.7677 7.2260 7.2260 7.5777 7.5777 7.6854 7.6854 8.0551 8.0551 8.4070 8.4070 9.6708 9.6708 12.1346 12.1346 12.4477 12.4477 13.0954 13.0954 k = 0.5859-0.0496 0.4720 ( 4099 PWs) bands (ev): -4.0433 -4.0433 -2.0873 -2.0873 -1.7947 -1.7947 -0.9171 -0.9171 0.9250 0.9250 2.2169 2.2169 2.9232 2.9232 3.4410 3.4410 3.8358 3.8358 4.5659 4.5659 5.6988 5.6988 6.0890 6.0890 6.1621 6.1621 6.6838 6.6838 6.7935 6.7935 7.2449 7.2449 7.5895 7.5895 7.6730 7.6730 8.0432 8.0432 8.3717 8.3717 9.7319 9.7319 12.0187 12.0187 12.3991 12.3991 13.2155 13.2155 k = 0.5781-0.0451 0.4848 ( 4093 PWs) bands (ev): -4.0406 -4.0406 -2.0778 -2.0778 -1.7921 -1.7921 -0.9660 -0.9660 1.0008 1.0008 2.2236 2.2236 2.8306 2.8306 3.3878 3.3878 3.9172 3.9172 4.6238 4.6238 5.6975 5.6975 6.0344 6.0344 6.1074 6.1074 6.7397 6.7397 6.8209 6.8209 7.2660 7.2660 7.6037 7.6037 7.6569 7.6569 8.0289 8.0289 8.3331 8.3331 9.8019 9.8019 11.9035 11.9035 12.3468 12.3468 13.3341 13.3341 k = 0.5703-0.0406 0.4976 ( 4090 PWs) bands (ev): -4.0375 -4.0375 -2.0664 -2.0664 -1.7898 -1.7898 -1.0172 -1.0172 1.0843 1.0843 2.2313 2.2313 2.7384 2.7384 3.3322 3.3322 3.9951 3.9951 4.6851 4.6851 5.6950 5.6950 5.9829 5.9829 6.0494 6.0494 6.7944 6.7944 6.8497 6.8497 7.2885 7.2885 7.6196 7.6196 7.6374 7.6374 8.0124 8.0124 8.2928 8.2928 9.8792 9.8792 11.7888 11.7888 12.2933 12.2933 13.4501 13.4501 k = 0.5625-0.0361 0.5103 ( 4092 PWs) bands (ev): -4.0341 -4.0341 -2.0534 -2.0534 -1.7884 -1.7884 -1.0688 -1.0688 1.1740 1.1740 2.2400 2.2400 2.6466 2.6466 3.2757 3.2757 4.0686 4.0686 4.7485 4.7485 5.6911 5.6911 5.9357 5.9357 5.9893 5.9893 6.8478 6.8478 6.8797 6.8797 7.3117 7.3117 7.6107 7.6107 7.6403 7.6403 7.9940 7.9940 8.2517 8.2517 9.9627 9.9627 11.6745 11.6745 12.2411 12.2411 13.5622 13.5622 k = 0.5547-0.0316 0.5231 ( 4095 PWs) bands (ev): -4.0306 -4.0306 -2.0386 -2.0386 -1.7884 -1.7884 -1.1188 -1.1188 1.2683 1.2683 2.2495 2.2495 2.5556 2.5556 3.2196 3.2196 4.1368 4.1368 4.8127 4.8127 5.6849 5.6849 5.8940 5.8940 5.9280 5.9280 6.8999 6.8999 6.9109 6.9109 7.3348 7.3348 7.5813 7.5813 7.6608 7.6608 7.9738 7.9738 8.2108 8.2108 10.0515 10.0515 11.5603 11.5603 12.1919 12.1919 13.6682 13.6682 k = 0.5469-0.0271 0.5358 ( 4101 PWs) bands (ev): -4.0271 -4.0271 -2.0222 -2.0222 -1.7907 -1.7907 -1.1657 -1.1657 1.3661 1.3661 2.2595 2.2595 2.4653 2.4653 3.1649 3.1649 4.1989 4.1989 4.8765 4.8765 5.6761 5.6761 5.8589 5.8589 5.8670 5.8670 6.9428 6.9428 6.9512 6.9512 7.3573 7.3573 7.5462 7.5462 7.6836 7.6836 7.9522 7.9522 8.1709 8.1709 10.1447 10.1447 11.4463 11.4463 12.1473 12.1473 13.7649 13.7649 k = 0.5391-0.0226 0.5486 ( 4099 PWs) bands (ev): -4.0237 -4.0237 -2.0040 -2.0040 -1.7961 -1.7961 -1.2075 -1.2075 1.4659 1.4659 2.2697 2.2697 2.3760 2.3760 3.1132 3.1132 4.2537 4.2537 4.9388 4.9388 5.6644 5.6644 5.8064 5.8064 5.8324 5.8324 6.9760 6.9760 7.0008 7.0008 7.3784 7.3784 7.5057 7.5057 7.7082 7.7082 7.9295 7.9295 8.1324 8.1324 10.2418 10.2418 11.3323 11.3323 12.1083 12.1083 13.8472 13.8472 k = 0.5312-0.0180 0.5613 ( 4112 PWs) bands (ev): -4.0205 -4.0205 -1.9841 -1.9841 -1.8054 -1.8054 -1.2430 -1.2430 1.5667 1.5667 2.2797 2.2797 2.2876 2.2876 3.0657 3.0657 4.3001 4.3001 4.9979 4.9979 5.6509 5.6509 5.7493 5.7493 5.8129 5.8129 7.0099 7.0099 7.0492 7.0492 7.3962 7.3962 7.4610 7.4610 7.7342 7.7342 7.9064 7.9064 8.0961 8.0961 10.3421 10.3421 11.2186 11.2186 12.0760 12.0760 13.9106 13.9106 k = 0.5234-0.0135 0.5741 ( 4109 PWs) bands (ev): -4.0177 -4.0177 -1.9626 -1.9626 -1.8191 -1.8191 -1.2709 -1.2709 1.6668 1.6668 2.2004 2.2004 2.2888 2.2888 3.0244 3.0244 4.3371 4.3371 5.0513 5.0513 5.6376 5.6376 5.6974 5.6974 5.7998 5.7998 7.0441 7.0441 7.0962 7.0962 7.3925 7.3925 7.4297 7.4297 7.7611 7.7611 7.8838 7.8838 8.0627 8.0627 10.4453 10.4453 11.1052 11.1052 12.0506 12.0506 13.9545 13.9545 k = 0.5156-0.0090 0.5869 ( 4110 PWs) bands (ev): -4.0154 -4.0154 -1.9395 -1.9395 -1.8375 -1.8375 -1.2905 -1.2905 1.7649 1.7649 2.1143 2.1143 2.2963 2.2963 2.9914 2.9914 4.3639 4.3639 5.0956 5.0956 5.6263 5.6263 5.6547 5.6547 5.7916 5.7916 7.0776 7.0776 7.1418 7.1418 7.3419 7.3419 7.4368 7.4368 7.7872 7.7872 7.8630 7.8630 8.0336 8.0336 10.5510 10.5510 10.9924 10.9924 12.0326 12.0326 13.9825 13.9825 k = 0.5078-0.0045 0.5996 ( 4128 PWs) bands (ev): -4.0139 -4.0139 -1.9152 -1.9152 -1.8597 -1.8597 -1.3018 -1.3018 1.8587 1.8587 2.0294 2.0294 2.3011 2.3011 2.9694 2.9694 4.3800 4.3800 5.1257 5.1257 5.6178 5.6178 5.6270 5.6270 5.7870 5.7870 7.1083 7.1083 7.1856 7.1856 7.2818 7.2818 7.4457 7.4457 7.8089 7.8089 7.8469 7.8469 8.0119 8.0119 10.6588 10.6588 10.8803 10.8803 12.0219 12.0219 13.9982 13.9982 k = 0.5000-0.0000 0.6124 ( 4128 PWs) bands (ev): -4.0134 -4.0134 -1.8957 -1.8957 -1.8788 -1.8788 -1.3054 -1.3054 1.9459 1.9459 1.9460 1.9460 2.3028 2.3028 2.9614 2.9614 4.3853 4.3853 5.1365 5.1365 5.6126 5.6126 5.6194 5.6194 5.7855 5.7855 7.1256 7.1256 7.2252 7.2252 7.2296 7.2296 7.4492 7.4492 7.8171 7.8171 7.8416 7.8416 8.0030 8.0030 10.7614 10.7614 10.7763 10.7763 12.0184 12.0184 14.0032 14.0032 k = 0.5000-0.0000 0.6124 ( 4128 PWs) bands (ev): -4.0134 -4.0134 -1.8957 -1.8957 -1.8788 -1.8788 -1.3054 -1.3054 1.9459 1.9459 1.9460 1.9460 2.3028 2.3028 2.9614 2.9614 4.3853 4.3853 5.1365 5.1365 5.6126 5.6126 5.6194 5.6194 5.7855 5.7855 7.1256 7.1256 7.2252 7.2252 7.2296 7.2296 7.4492 7.4492 7.8171 7.8171 7.8416 7.8416 8.0030 8.0030 10.7614 10.7614 10.7763 10.7763 12.0184 12.0184 14.0032 14.0032 k = 0.5000 0.0093 0.5992 ( 4128 PWs) bands (ev): -4.0143 -4.0143 -1.8975 -1.8975 -1.8791 -1.8791 -1.2999 -1.2999 1.9377 1.9377 1.9438 1.9438 2.3139 2.3139 2.9647 2.9647 4.3745 4.3745 5.1154 5.1154 5.6084 5.6084 5.6491 5.6491 5.7874 5.7874 7.0851 7.0851 7.2243 7.2243 7.2653 7.2653 7.4405 7.4405 7.8141 7.8141 7.8377 7.8377 8.0244 8.0244 10.7620 10.7620 10.7770 10.7770 12.0219 12.0219 14.0019 14.0019 k = 0.5000 0.0186 0.5860 ( 4110 PWs) bands (ev): -4.0170 -4.0170 -1.9081 -1.9081 -1.8744 -1.8744 -1.2841 -1.2841 1.9157 1.9157 1.9374 1.9374 2.3448 2.3448 2.9746 2.9746 4.3421 4.3421 5.0672 5.0672 5.5882 5.5882 5.7318 5.7318 5.7917 5.7917 7.0146 7.0146 7.2154 7.2154 7.3271 7.3271 7.4178 7.4178 7.8063 7.8063 7.8310 7.8310 8.0797 8.0797 10.7636 10.7636 10.7795 10.7795 12.0324 12.0324 13.9981 13.9981 k = 0.5000 0.0279 0.5729 ( 4114 PWs) bands (ev): -4.0214 -4.0214 -1.9285 -1.9285 -1.8624 -1.8624 -1.2593 -1.2593 1.8854 1.8854 1.9271 1.9271 2.3900 2.3900 2.9907 2.9907 4.2877 4.2877 5.0147 5.0147 5.5578 5.5578 5.7949 5.7949 5.8423 5.8423 6.9384 6.9384 7.2007 7.2007 7.3682 7.3682 7.4078 7.4078 7.7968 7.7968 7.8246 7.8246 8.1565 8.1565 10.7654 10.7654 10.7847 10.7847 12.0496 12.0496 13.9917 13.9917 k = 0.5000 0.0372 0.5597 ( 4100 PWs) bands (ev): -4.0276 -4.0276 -1.9555 -1.9555 -1.8445 -1.8445 -1.2276 -1.2276 1.8512 1.8512 1.9132 1.9132 2.4449 2.4449 3.0125 3.0125 4.2128 4.2128 4.9701 4.9701 5.5199 5.5199 5.7945 5.7945 5.9665 5.9665 6.8608 6.8608 7.1808 7.1808 7.3367 7.3367 7.4647 7.4647 7.7875 7.7875 7.8176 7.8176 8.2475 8.2475 10.7671 10.7671 10.7935 10.7935 12.0733 12.0733 13.9825 13.9825 k = 0.5000 0.0466 0.5465 ( 4100 PWs) bands (ev): -4.0352 -4.0352 -1.9870 -1.9870 -1.8213 -1.8213 -1.1905 -1.1905 1.8163 1.8163 1.8961 1.8961 2.5066 2.5066 3.0394 3.0394 4.1208 4.1208 4.9366 4.9366 5.4761 5.4761 5.7884 5.7884 6.0972 6.0972 6.7840 6.7840 7.1563 7.1563 7.2957 7.2957 7.5281 7.5281 7.7784 7.7784 7.8096 7.8096 8.3485 8.3485 10.7689 10.7689 10.8059 10.8059 12.1030 12.1030 13.9699 13.9699 k = 0.5000 0.0559 0.5334 ( 4096 PWs) bands (ev): -4.0442 -4.0442 -2.0214 -2.0214 -1.7932 -1.7932 -1.1496 -1.1496 1.7822 1.7822 1.8762 1.8762 2.5734 2.5734 3.0706 3.0706 4.0161 4.0161 4.9135 4.9135 5.4275 5.4275 5.7755 5.7755 6.2300 6.2300 6.7097 6.7097 7.1286 7.1286 7.2537 7.2537 7.5913 7.5913 7.7691 7.7691 7.8003 7.8003 8.4572 8.4572 10.7713 10.7713 10.8220 10.8220 12.1382 12.1382 13.9511 13.9511 k = 0.5000 0.0652 0.5202 ( 4094 PWs) bands (ev): -4.0545 -4.0545 -2.0575 -2.0575 -1.7604 -1.7604 -1.1061 -1.1061 1.7502 1.7502 1.8540 1.8540 2.6442 2.6442 3.1051 3.1051 3.9034 3.9034 4.8987 4.8987 5.3745 5.3745 5.7550 5.7550 6.3606 6.3606 6.6395 6.6395 7.0998 7.0998 7.2120 7.2120 7.6532 7.6532 7.7598 7.7598 7.7901 7.7901 8.5717 8.5717 10.7748 10.7748 10.8420 10.8420 12.1785 12.1785 13.9138 13.9139 k = 0.5000 0.0745 0.5070 ( 4090 PWs) bands (ev): -4.0659 -4.0659 -2.0945 -2.0945 -1.7232 -1.7232 -1.0611 -1.0611 1.7211 1.7211 1.8298 1.8298 2.7183 2.7183 3.1413 3.1413 3.7873 3.7873 4.8901 4.8901 5.3175 5.3175 5.7270 5.7270 6.4834 6.4834 6.5742 6.5742 7.0743 7.0743 7.1711 7.1711 7.7076 7.7076 7.7562 7.7562 7.7791 7.7791 8.6911 8.6911 10.7799 10.7799 10.8661 10.8661 12.2232 12.2232 13.8493 13.8493 k = 0.5000 0.0838 0.4938 ( 4096 PWs) bands (ev): -4.0781 -4.0781 -2.1318 -2.1318 -1.6817 -1.6817 -1.0152 -1.0152 1.6952 1.6952 1.8039 1.8039 2.7951 2.7951 3.1760 3.1760 3.6728 3.6728 4.8860 4.8860 5.2565 5.2565 5.6918 5.6918 6.5145 6.5145 6.5885 6.5885 7.0611 7.0611 7.1310 7.1310 7.7198 7.7198 7.7664 7.7664 7.7944 7.7944 8.8144 8.8144 10.7869 10.7869 10.8944 10.8944 12.2715 12.2715 13.7750 13.7750 k = 0.5000 0.0931 0.4807 ( 4092 PWs) bands (ev): -4.0911 -4.0911 -2.1689 -2.1689 -1.6362 -1.6362 -0.9692 -0.9692 1.6730 1.6730 1.7767 1.7767 2.8743 2.8743 3.2020 3.2020 3.5687 3.5687 4.8852 4.8852 5.1916 5.1916 5.6504 5.6504 6.4605 6.4605 6.6589 6.6589 7.0754 7.0754 7.0920 7.0920 7.7069 7.7069 7.7553 7.7553 7.8543 7.8543 8.9412 8.9412 10.7962 10.7962 10.9270 10.9270 12.3228 12.3228 13.6985 13.6985 k = 0.5000 0.1024 0.4675 ( 4088 PWs) bands (ev): -4.1046 -4.1046 -2.2054 -2.2054 -1.5869 -1.5869 -0.9235 -0.9235 1.6548 1.6548 1.7482 1.7482 2.9556 2.9556 3.2009 3.2009 3.4946 3.4946 4.8869 4.8869 5.1227 5.1227 5.6043 5.6043 6.4120 6.4120 6.6810 6.6810 7.0511 7.0511 7.1325 7.1325 7.6893 7.6893 7.7451 7.7451 7.9175 7.9175 9.0710 9.0710 10.8082 10.8082 10.9640 10.9640 12.3762 12.3762 13.6216 13.6216 k = 0.5000 0.1117 0.4543 ( 4092 PWs) bands (ev): -4.1184 -4.1184 -2.2411 -2.2411 -1.5342 -1.5342 -0.8787 -0.8787 1.6408 1.6408 1.7184 1.7184 3.0386 3.0386 3.1499 3.1499 3.4741 3.4741 4.8904 4.8904 5.0500 5.0500 5.5549 5.5549 6.3683 6.3683 6.6626 6.6626 7.0113 7.0113 7.2189 7.2189 7.6691 7.6691 7.7381 7.7381 7.9814 7.9814 9.2037 9.2037 10.8232 10.8232 11.0055 11.0055 12.4309 12.4309 13.5452 13.5452 k = 0.5000 0.1211 0.4412 ( 4088 PWs) bands (ev): -4.1324 -4.1324 -2.2757 -2.2757 -1.4782 -1.4782 -0.8352 -0.8352 1.6312 1.6312 1.6875 1.6875 3.0581 3.0581 3.1241 3.1241 3.4979 3.4979 4.8950 4.8950 4.9736 4.9736 5.5039 5.5039 6.3286 6.3286 6.6206 6.6206 6.9707 6.9707 7.3153 7.3153 7.6470 7.6470 7.7384 7.7384 8.0456 8.0456 9.3388 9.3388 10.8415 10.8415 11.0513 11.0513 12.4856 12.4856 13.4702 13.4702 k = 0.5000 0.1304 0.4280 ( 4088 PWs) bands (ev): -4.1464 -4.1464 -2.3091 -2.3091 -1.4192 -1.4192 -0.7933 -0.7933 1.6260 1.6260 1.6554 1.6554 2.9516 2.9516 3.2097 3.2097 3.5424 3.5424 4.8924 4.8924 4.9020 4.9020 5.4524 5.4524 6.2922 6.2922 6.5659 6.5659 6.9292 6.9292 7.4030 7.4030 7.6235 7.6235 7.7536 7.7536 8.1097 8.1097 9.4764 9.4764 10.8636 10.8636 11.1014 11.1014 12.5389 12.5389 13.3976 13.3976 k = 0.5000 0.1397 0.4148 ( 4092 PWs) bands (ev): -4.1604 -4.1604 -2.3411 -2.3411 -1.3575 -1.3575 -0.7533 -0.7533 1.6191 1.6191 1.6280 1.6280 2.8407 2.8407 3.2967 3.2967 3.5966 3.5966 4.8110 4.8110 4.9068 4.9068 5.4016 5.4016 6.2584 6.2584 6.5037 6.5037 6.8866 6.8866 7.4656 7.4656 7.5991 7.5991 7.7949 7.7949 8.1733 8.1733 9.6161 9.6161 10.8895 10.8895 11.1556 11.1556 12.5889 12.5889 13.3290 13.3290 k = 0.5000 0.1490 0.4017 ( 4086 PWs) bands (ev): -4.1740 -4.1740 -2.3715 -2.3715 -1.2933 -1.2933 -0.7155 -0.7155 1.5851 1.5851 1.6306 1.6306 2.7306 2.7306 3.3844 3.3844 3.6562 3.6562 4.7264 4.7264 4.9129 4.9129 5.3521 5.3521 6.2266 6.2266 6.4370 6.4370 6.8425 6.8425 7.4966 7.4966 7.5742 7.5742 7.8659 7.8659 8.2363 8.2363 9.7579 9.7579 10.9196 10.9196 11.2135 11.2135 12.6328 12.6328 13.2668 13.2668 k = 0.5000 0.1583 0.3885 ( 4086 PWs) bands (ev): -4.1874 -4.1874 -2.4004 -2.4004 -1.2271 -1.2271 -0.6801 -0.6801 1.5473 1.5473 1.6390 1.6390 2.6239 2.6239 3.4725 3.4725 3.7193 3.7193 4.6407 4.6407 4.9187 4.9187 5.3043 5.3043 6.1963 6.1963 6.3673 6.3673 6.7972 6.7972 7.5044 7.5044 7.5494 7.5494 7.9569 7.9569 8.2981 8.2981 9.9017 9.9017 10.9540 10.9540 11.2748 11.2748 12.6663 12.6663 13.2145 13.2145 k = 0.5000 0.1676 0.3753 ( 4088 PWs) bands (ev): -4.2002 -4.2002 -2.4275 -2.4275 -1.1591 -1.1591 -0.6473 -0.6473 1.5069 1.5069 1.6519 1.6519 2.5223 2.5223 3.5602 3.5602 3.7850 3.7850 4.5549 4.5549 4.9239 4.9239 5.2583 5.2583 6.1672 6.1672 6.2959 6.2959 6.7506 6.7506 7.4994 7.4994 7.5251 7.5251 8.0560 8.0560 8.3585 8.3585 10.0472 10.0472 10.9930 10.9930 11.3391 11.3391 12.6839 12.6839 13.1771 13.1771 k = 0.5000 0.1769 0.3622 ( 4082 PWs) bands (ev): -4.2124 -4.2124 -2.4529 -2.4529 -1.0898 -1.0898 -0.6171 -0.6171 1.4633 1.4633 1.6689 1.6689 2.4271 2.4271 3.6471 3.6471 3.8527 3.8527 4.4705 4.4705 4.9280 4.9280 5.2142 5.2142 6.1388 6.1388 6.2238 6.2238 6.7033 6.7033 7.4882 7.4882 7.5019 7.5019 8.1562 8.1562 8.4171 8.4171 10.1943 10.1943 11.0365 11.0365 11.4060 11.4060 12.6807 12.6807 13.1591 13.1591 k = 0.5000 0.1862 0.3490 ( 4088 PWs) bands (ev): -4.2240 -4.2240 -2.4764 -2.4764 -1.0195 -1.0195 -0.5898 -0.5898 1.4163 1.4163 1.6894 1.6894 2.3394 2.3394 3.7316 3.7316 3.9219 3.9219 4.3893 4.3893 4.9307 4.9307 5.1718 5.1718 6.1109 6.1109 6.1518 6.1518 6.6557 6.6557 7.4738 7.4738 7.4801 7.4801 8.2535 8.2535 8.4734 8.4734 10.3427 10.3427 11.0847 11.0847 11.4749 11.4749 12.6553 12.6553 13.1611 13.1611 k = 0.5000 0.1956 0.3358 ( 4082 PWs) bands (ev): -4.2348 -4.2348 -2.4980 -2.4980 -0.9488 -0.9488 -0.5652 -0.5652 1.3657 1.3657 1.7130 1.7130 2.2602 2.2602 3.8115 3.8115 3.9923 3.9923 4.3145 4.3145 4.9313 4.9313 5.1307 5.1307 6.0803 6.0803 6.0838 6.0838 6.6086 6.6086 7.4571 7.4571 7.4607 7.4607 8.3459 8.3459 8.5271 8.5271 10.4921 10.4921 11.1374 11.1374 11.5451 11.5451 12.6117 12.6117 13.1784 13.1784 k = 0.5000 0.2049 0.3226 ( 4088 PWs) bands (ev): -4.2448 -4.2448 -2.5177 -2.5177 -0.8784 -0.8784 -0.5433 -0.5433 1.3118 1.3118 1.7391 1.7391 2.1900 2.1900 3.8810 3.8810 4.0635 4.0635 4.2521 4.2521 4.9294 4.9294 5.0908 5.0908 6.0116 6.0116 6.0559 6.0559 6.5627 6.5627 7.4393 7.4393 7.4440 7.4440 8.4319 8.4319 8.5775 8.5775 10.6423 10.6423 11.1946 11.1946 11.6159 11.6159 12.5553 12.5553 13.2036 13.2036 k = 0.5000 0.2142 0.3095 ( 4090 PWs) bands (ev): -4.2538 -4.2538 -2.5354 -2.5354 -0.8090 -0.8090 -0.5242 -0.5242 1.2550 1.2550 1.7669 1.7669 2.1290 2.1290 3.9275 3.9275 4.1350 4.1350 4.2159 4.2159 4.9241 4.9241 5.0515 5.0515 5.9454 5.9454 6.0285 6.0285 6.5192 6.5192 7.4225 7.4225 7.4284 7.4284 8.5104 8.5104 8.6244 8.6244 10.7927 10.7927 11.2560 11.2560 11.6863 11.6863 12.4909 12.4909 13.1886 13.1886 k = 0.5000 0.2235 0.2963 ( 4092 PWs) bands (ev): -4.2620 -4.2620 -2.5512 -2.5512 -0.7415 -0.7415 -0.5077 -0.5077 1.1967 1.1967 1.7954 1.7954 2.0773 2.0773 3.9335 3.9335 4.2058 4.2058 4.2245 4.2245 4.9148 4.9148 5.0123 5.0123 5.8832 5.8832 6.0012 6.0012 6.4789 6.4789 7.4075 7.4075 7.4139 7.4139 8.5809 8.5809 8.6671 8.6671 10.9426 10.9426 11.3213 11.3213 11.7550 11.7550 12.4213 12.4213 13.1126 13.1126 k = 0.5000 0.2328 0.2831 ( 4086 PWs) bands (ev): -4.2691 -4.2691 -2.5648 -2.5648 -0.6772 -0.6772 -0.4936 -0.4936 1.1384 1.1384 1.8236 1.8236 2.0344 2.0344 3.9047 3.9047 4.2673 4.2673 4.2809 4.2809 4.9006 4.9006 4.9727 4.9727 5.8262 5.8262 5.9745 5.9745 6.4427 6.4427 7.3944 7.3944 7.4008 7.4008 8.6428 8.6428 8.7053 8.7053 11.0913 11.0913 11.3901 11.3901 11.8202 11.8202 12.3484 12.3484 13.0337 13.0337 k = 0.5000 0.2421 0.2700 ( 4086 PWs) bands (ev): -4.2752 -4.2752 -2.5764 -2.5764 -0.6176 -0.6176 -0.4820 -0.4820 1.0823 1.0823 1.8502 1.8502 1.9997 1.9997 3.8628 3.8628 4.3322 4.3322 4.3511 4.3511 4.8809 4.8809 4.9319 4.9319 5.7757 5.7757 5.9491 5.9491 6.4114 6.4114 7.3832 7.3832 7.3893 7.3893 8.6956 8.6956 8.7385 8.7385 11.2374 11.2374 11.4617 11.4617 11.8791 11.8791 12.2736 12.2736 12.9546 12.9546 k = 0.5000 0.2514 0.2568 ( 4092 PWs) bands (ev): -4.2802 -4.2802 -2.5860 -2.5860 -0.5643 -0.5643 -0.4727 -0.4727 1.0308 1.0308 1.8740 1.8740 1.9727 1.9727 3.8208 3.8208 4.4015 4.4015 4.4206 4.4206 4.8550 4.8550 4.8895 4.8895 5.7326 5.7326 5.9258 5.9258 6.3855 6.3855 7.3739 7.3739 7.3797 7.3797 8.7391 8.7391 8.7663 8.7663 11.3790 11.3790 11.5354 11.5354 11.9279 11.9279 12.1978 12.1978 12.8774 12.8774 k = 0.5000 0.2607 0.2436 ( 4092 PWs) bands (ev): -4.2842 -4.2842 -2.5934 -2.5934 -0.5195 -0.5195 -0.4655 -0.4655 0.9866 0.9866 1.8934 1.8934 1.9532 1.9532 3.7844 3.7844 4.4705 4.4705 4.4882 4.4882 4.8227 4.8227 4.8449 4.8449 5.6981 5.6981 5.9059 5.9059 6.3653 6.3653 7.3666 7.3666 7.3722 7.3722 8.7731 8.7731 8.7884 8.7884 11.5131 11.5131 11.6103 11.6103 11.9606 11.9606 12.1224 12.1224 12.8062 12.8062 k = 0.5000 0.2701 0.2305 ( 4098 PWs) bands (ev): -4.2870 -4.2870 -2.5987 -2.5987 -0.4853 -0.4853 -0.4605 -0.4605 0.9525 0.9525 1.9064 1.9064 1.9415 1.9415 3.7568 3.7568 4.5358 4.5358 4.5524 4.5524 4.7848 4.7848 4.7983 4.7983 5.6730 5.6730 5.8905 5.8905 6.3509 6.3509 7.3613 7.3613 7.3668 7.3668 8.7972 8.7972 8.8046 8.8046 11.6340 11.6340 11.6845 11.6845 11.9698 11.9698 12.0507 12.0507 12.7476 12.7476 k = 0.5000 0.2794 0.2173 ( 4092 PWs) bands (ev): -4.2887 -4.2887 -2.6019 -2.6019 -0.4638 -0.4638 -0.4574 -0.4574 0.9308 0.9308 1.9115 1.9115 1.9378 1.9378 3.7395 3.7395 4.5925 4.5925 4.6100 4.6100 4.7448 4.7448 4.7519 4.7519 5.6578 5.6578 5.8808 5.8808 6.3422 6.3422 7.3580 7.3580 7.3636 7.3636 8.8113 8.8113 8.8149 8.8149 11.7298 11.7298 11.7526 11.7526 11.9492 11.9492 11.9935 11.9935 12.7093 12.7093 k = 0.5000 0.2887 0.2041 ( 4092 PWs) bands (ev): -4.2893 -4.2893 -2.6030 -2.6030 -0.4569 -0.4569 -0.4560 -0.4560 0.9234 0.9234 1.9121 1.9121 1.9378 1.9378 3.7337 3.7337 4.6215 4.6215 4.6420 4.6420 4.7212 4.7212 4.7238 4.7238 5.6527 5.6527 5.8774 5.8774 6.3393 6.3393 7.3569 7.3569 7.3625 7.3625 8.8155 8.8155 8.8188 8.8188 11.7720 11.7720 11.7878 11.7878 11.9254 11.9254 11.9697 11.9697 12.6961 12.6961 k = 0.5000 0.2887 0.2041 ( 4092 PWs) bands (ev): -4.2893 -4.2893 -2.6030 -2.6030 -0.4569 -0.4569 -0.4560 -0.4560 0.9234 0.9234 1.9121 1.9121 1.9378 1.9378 3.7337 3.7337 4.6215 4.6215 4.6420 4.6420 4.7212 4.7212 4.7238 4.7238 5.6527 5.6527 5.8774 5.8774 6.3393 6.3393 7.3569 7.3569 7.3625 7.3625 8.8155 8.8155 8.8188 8.8188 11.7720 11.7720 11.7878 11.7878 11.9254 11.9254 11.9697 11.9697 12.6961 12.6961 k = 0.4952 0.2859 0.2198 ( 4092 PWs) bands (ev): -4.2887 -4.2887 -2.6018 -2.6018 -0.4643 -0.4643 -0.4575 -0.4575 0.9313 0.9313 1.9114 1.9114 1.9378 1.9378 3.7399 3.7399 4.5907 4.5907 4.6086 4.6086 4.7453 4.7453 4.7540 4.7540 5.6581 5.6581 5.8810 5.8810 6.3424 6.3424 7.3581 7.3581 7.3637 7.3637 8.8110 8.8110 8.8146 8.8146 11.7283 11.7283 11.7494 11.7494 11.9514 11.9514 11.9941 11.9941 12.7102 12.7102 k = 0.4904 0.2831 0.2355 ( 4094 PWs) bands (ev): -4.2869 -4.2869 -2.5984 -2.5984 -0.4872 -0.4872 -0.4607 -0.4607 0.9543 0.9543 1.9059 1.9059 1.9420 1.9420 3.7583 3.7583 4.5277 4.5277 4.5533 4.5533 4.7800 4.7800 4.8079 4.8079 5.6743 5.6743 5.8913 5.8913 6.3516 6.3516 7.3616 7.3616 7.3671 7.3671 8.7960 8.7960 8.8037 8.8037 11.6382 11.6382 11.6645 11.6645 11.9871 11.9871 12.0416 12.0416 12.7514 12.7514 k = 0.4856 0.2803 0.2512 ( 4090 PWs) bands (ev): -4.2839 -4.2839 -2.5928 -2.5928 -0.5236 -0.5236 -0.4659 -0.4659 0.9904 0.9904 1.8925 1.8925 1.9541 1.9541 3.7876 3.7876 4.4514 4.4514 4.4973 4.4973 4.8053 4.8053 4.8673 4.8673 5.7008 5.7008 5.9077 5.9077 6.3670 6.3670 7.3672 7.3672 7.3728 7.3728 8.7704 8.7704 8.7863 8.7863 11.5321 11.5321 11.5579 11.5579 12.0113 12.0113 12.0875 12.0875 12.8169 12.8169 k = 0.4808 0.2776 0.2669 ( 4090 PWs) bands (ev): -4.2796 -4.2796 -2.5848 -2.5848 -0.5714 -0.5714 -0.4730 -0.4730 1.0367 1.0367 1.8738 1.8738 1.9735 1.9735 3.8260 3.8260 4.3692 4.3692 4.4420 4.4420 4.8188 4.8188 4.9289 4.9289 5.7362 5.7362 5.9292 5.9292 6.3887 6.3887 7.3750 7.3750 7.3809 7.3809 8.7345 8.7345 8.7625 8.7625 11.4162 11.4162 11.4409 11.4409 12.0252 12.0252 12.1254 12.1254 12.9016 12.9016 k = 0.4760 0.2748 0.2826 ( 4087 PWs) bands (ev): -4.2743 -4.2743 -2.5747 -2.5747 -0.6283 -0.6283 -0.4820 -0.4820 1.0893 1.0893 1.8532 1.8532 1.9991 1.9991 3.8696 3.8696 4.2862 4.2862 4.3876 4.3876 4.8212 4.8212 4.9920 4.9920 5.7786 5.7786 5.9548 5.9548 6.4165 6.4165 7.3847 7.3847 7.3912 7.3912 8.6889 8.6889 8.7322 8.7322 11.2902 11.2902 11.3223 11.3223 12.0320 12.0320 12.1557 12.1557 12.9992 12.9992 k = 0.4712 0.2720 0.2983 ( 4084 PWs) bands (ev): -4.2678 -4.2678 -2.5623 -2.5623 -0.6921 -0.6921 -0.4926 -0.4926 1.1439 1.1439 1.8345 1.8345 2.0304 2.0304 3.9100 3.9100 4.2107 4.2107 4.3342 4.3342 4.8149 4.8149 5.0560 5.0560 5.8254 5.8254 5.9840 5.9840 6.4504 6.4504 7.3965 7.3965 7.4036 7.4036 8.6340 8.6340 8.6956 8.6956 11.1552 11.1552 11.2058 11.2058 12.0346 12.0346 12.1808 12.1808 13.1004 13.1004 k = 0.4663 0.2692 0.3140 ( 4086 PWs) bands (ev): -4.2602 -4.2602 -2.5478 -2.5478 -0.7611 -0.7611 -0.5047 -0.5047 1.1952 1.1952 1.8226 1.8226 2.0671 2.0671 3.9252 3.9252 4.1644 4.1644 4.2819 4.2819 4.8022 4.8022 5.1209 5.1209 5.8737 5.8737 6.0167 6.0167 6.4901 6.4901 7.4101 7.4101 7.4178 7.4178 8.5702 8.5702 8.6531 8.6531 11.0146 11.0146 11.0913 11.0913 12.0354 12.0354 12.2024 12.2024 13.1781 13.1781 k = 0.4615 0.2665 0.3297 ( 4083 PWs) bands (ev): -4.2516 -4.2516 -2.5310 -2.5310 -0.8338 -0.8338 -0.5180 -0.5180 1.2368 1.2368 1.8233 1.8233 2.1090 2.1090 3.8873 3.8873 4.1736 4.1736 4.2309 4.2309 4.7861 4.7861 5.1864 5.1864 5.9210 5.9210 6.0530 6.0530 6.5349 6.5349 7.4255 7.4255 7.4335 7.4335 8.4981 8.4981 8.6049 8.6049 10.8708 10.8708 10.9789 10.9789 12.0363 12.0363 12.2219 12.2219 13.1866 13.1866 k = 0.4567 0.2637 0.3454 ( 4079 PWs) bands (ev): -4.2419 -4.2419 -2.5122 -2.5122 -0.9089 -0.9089 -0.5325 -0.5325 1.2630 1.2630 1.8423 1.8423 2.1557 2.1557 3.8110 3.8110 4.1806 4.1806 4.2224 4.2224 4.7696 4.7696 5.2525 5.2525 5.9652 5.9652 6.0931 6.0931 6.5843 6.5843 7.4428 7.4428 7.4503 7.4503 8.4183 8.4183 8.5514 8.5514 10.7251 10.7251 10.8690 10.8690 12.0384 12.0384 12.2405 12.2405 13.1588 13.1588 k = 0.4519 0.2609 0.3611 ( 4085 PWs) bands (ev): -4.2314 -4.2314 -2.4912 -2.4912 -0.9856 -0.9856 -0.5478 -0.5478 1.2706 1.2706 1.8824 1.8824 2.2071 2.2071 3.7200 3.7200 4.1321 4.1321 4.2829 4.2829 4.7570 4.7570 5.3190 5.3190 6.0054 6.0054 6.1367 6.1367 6.6374 6.6374 7.4616 7.4616 7.4679 7.4679 8.3318 8.3318 8.4931 8.4931 10.5784 10.5784 10.7622 10.7622 12.0427 12.0427 12.2586 12.2586 13.1214 13.1214 k = 0.4471 0.2581 0.3768 ( 4083 PWs) bands (ev): -4.2200 -4.2200 -2.4682 -2.4682 -1.0630 -1.0630 -0.5638 -0.5638 1.2609 1.2609 1.9422 1.9422 2.2629 2.2629 3.6235 3.6235 4.0848 4.0848 4.3413 4.3413 4.7540 4.7540 5.3859 5.3859 6.0421 6.0421 6.1828 6.1828 6.6931 6.6931 7.4816 7.4816 7.4858 7.4858 8.2394 8.2394 8.4303 8.4303 10.4313 10.4313 10.6587 10.6587 12.0499 12.0499 12.2767 12.2767 13.0805 13.0805 k = 0.4423 0.2554 0.3925 ( 4086 PWs) bands (ev): -4.2078 -4.2078 -2.4432 -2.4432 -1.1405 -1.1405 -0.5804 -0.5804 1.2382 1.2382 2.0174 2.0174 2.3229 2.3229 3.5249 3.5249 4.0388 4.0388 4.3870 4.3870 4.7684 4.7684 5.4529 5.4529 6.0759 6.0759 6.2302 6.2302 6.7503 6.7503 7.5014 7.5014 7.5044 7.5044 8.1424 8.1424 8.3637 8.3637 10.2843 10.2843 10.5590 10.5590 12.0604 12.0604 12.2950 12.2950 13.0379 13.0379 k = 0.4375 0.2526 0.4082 ( 4092 PWs) bands (ev): -4.1950 -4.1950 -2.4163 -2.4163 -1.2175 -1.2175 -0.5972 -0.5972 1.2067 1.2067 2.1033 2.1033 2.3869 2.3869 3.4260 3.4260 3.9941 3.9941 4.4125 4.4125 4.8062 4.8062 5.5201 5.5201 6.1079 6.1079 6.2777 6.2777 6.8079 6.8079 7.5190 7.5190 7.5238 7.5238 8.0428 8.0428 8.2937 8.2937 10.1379 10.1379 10.4635 10.4635 12.0745 12.0745 12.3138 12.3138 12.9947 12.9947 k = 0.4327 0.2498 0.4240 ( 4094 PWs) bands (ev): -4.1817 -4.1817 -2.3876 -2.3876 -1.2935 -1.2935 -0.6142 -0.6142 1.1699 1.1699 2.1963 2.1963 2.4547 2.4547 3.3276 3.3276 3.9508 3.9508 4.4181 4.4181 4.8664 4.8664 5.5872 5.5872 6.1388 6.1388 6.3249 6.3249 6.8648 6.8648 7.5346 7.5346 7.5401 7.5401 7.9443 7.9443 8.2212 8.2212 9.9922 9.9922 10.3722 10.3722 12.0924 12.0924 12.3330 12.3330 12.9515 12.9515 k = 0.4279 0.2470 0.4397 ( 4098 PWs) bands (ev): -4.1680 -4.1680 -2.3572 -2.3572 -1.3681 -1.3681 -0.6312 -0.6312 1.1300 1.1300 2.2935 2.2935 2.5260 2.5260 3.2308 3.2308 3.9089 3.9089 4.4100 4.4100 4.9423 4.9423 5.6542 5.6542 6.1691 6.1691 6.3712 6.3712 6.9198 6.9198 7.5443 7.5443 7.5489 7.5489 7.8555 7.8555 8.1469 8.1469 9.8477 9.8477 10.2854 10.2854 12.1140 12.1140 12.3528 12.3528 12.9089 12.9089 k = 0.4231 0.2443 0.4554 ( 4100 PWs) bands (ev): -4.1540 -4.1540 -2.3252 -2.3252 -1.4406 -1.4406 -0.6480 -0.6480 1.0887 1.0887 2.3920 2.3920 2.6007 2.6007 3.1368 3.1368 3.8683 3.8683 4.3944 4.3944 5.0271 5.0271 5.7209 5.7209 6.1991 6.1991 6.4167 6.4167 6.9717 6.9717 7.5208 7.5208 7.5600 7.5600 7.7941 7.7941 8.0719 8.0719 9.7046 9.7046 10.2031 10.2031 12.1395 12.1395 12.3732 12.3732 12.8675 12.8675 k = 0.4183 0.2415 0.4711 ( 4099 PWs) bands (ev): -4.1400 -4.1400 -2.2919 -2.2919 -1.5107 -1.5107 -0.6645 -0.6645 1.0471 1.0471 2.4884 2.4884 2.6785 2.6785 3.0478 3.0478 3.8293 3.8293 4.3757 4.3757 5.1160 5.1160 5.7871 5.7871 6.2291 6.2291 6.4611 6.4611 7.0193 7.0193 7.4535 7.4535 7.5688 7.5688 7.7753 7.7753 7.9976 7.9976 9.5631 9.5631 10.1252 10.1252 12.1687 12.1687 12.3943 12.3943 12.8276 12.8276 k = 0.4135 0.2387 0.4868 ( 4103 PWs) bands (ev): -4.1260 -4.1260 -2.2575 -2.2575 -1.5777 -1.5777 -0.6805 -0.6805 1.0058 1.0058 2.5761 2.5761 2.7592 2.7592 2.9698 2.9698 3.7917 3.7917 4.3565 4.3565 5.2056 5.2056 5.8528 5.8528 6.2592 6.2592 6.5043 6.5043 7.0613 7.0613 7.3542 7.3542 7.5747 7.5747 7.7881 7.7881 7.9258 7.9258 9.4235 9.4235 10.0515 10.0515 12.2016 12.2016 12.4159 12.4159 12.7897 12.7897 k = 0.4087 0.2359 0.5025 ( 4103 PWs) bands (ev): -4.1125 -4.1125 -2.2225 -2.2225 -1.6409 -1.6409 -0.6960 -0.6960 0.9654 0.9654 2.6367 2.6367 2.8424 2.8424 2.9199 2.9199 3.7556 3.7556 4.3390 4.3390 5.2933 5.2933 5.9177 5.9177 6.2895 6.2895 6.5461 6.5461 7.0961 7.0961 7.2394 7.2394 7.5774 7.5774 7.8165 7.8165 7.8590 7.8590 9.2861 9.2861 9.9816 9.9816 12.2380 12.2380 12.4380 12.4380 12.7540 12.7540 k = 0.4038 0.2332 0.5182 ( 4100 PWs) bands (ev): -4.0995 -4.0995 -2.1876 -2.1876 -1.6993 -1.6993 -0.7108 -0.7108 0.9262 0.9262 2.6375 2.6375 2.9251 2.9251 2.9328 2.9328 3.7211 3.7211 4.3248 4.3248 5.3770 5.3770 5.9817 5.9817 6.3200 6.3200 6.5860 6.5860 7.1164 7.1164 7.1229 7.1229 7.5771 7.5771 7.7995 7.7995 7.8533 7.8533 9.1514 9.1514 9.9151 9.9151 12.2779 12.2779 12.4606 12.4606 12.7210 12.7210 k = 0.3990 0.2304 0.5339 ( 4100 PWs) bands (ev): -4.0873 -4.0873 -2.1541 -2.1541 -1.7512 -1.7512 -0.7248 -0.7248 0.8887 0.8887 2.5850 2.5850 2.9908 2.9908 3.0167 3.0167 3.6884 3.6884 4.3153 4.3153 5.4546 5.4546 6.0447 6.0447 6.3503 6.3503 6.6227 6.6227 6.9902 6.9902 7.1390 7.1390 7.5743 7.5743 7.7513 7.7513 7.8945 7.8945 9.0198 9.0198 9.8513 9.8513 12.3210 12.3210 12.4834 12.4834 12.6910 12.6910 k = 0.3942 0.2276 0.5496 ( 4092 PWs) bands (ev): -4.0763 -4.0763 -2.1242 -2.1242 -1.7943 -1.7943 -0.7380 -0.7380 0.8529 0.8529 2.5124 2.5124 3.0703 3.0703 3.1060 3.1060 3.6577 3.6577 4.3124 4.3124 5.5244 5.5244 6.1065 6.1065 6.3797 6.3797 6.6543 6.6543 6.8612 6.8612 7.1469 7.1469 7.5697 7.5697 7.7163 7.7163 7.9385 7.9385 8.8921 8.8921 9.7896 9.7896 12.3673 12.3673 12.5062 12.5062 12.6645 12.6645 k = 0.3894 0.2248 0.5653 ( 4094 PWs) bands (ev): -4.0668 -4.0668 -2.1017 -2.1017 -1.8243 -1.8243 -0.7502 -0.7502 0.8189 0.8189 2.4342 2.4342 3.1509 3.1509 3.1962 3.1962 3.6295 3.6295 4.3177 4.3177 5.5847 5.5847 6.1669 6.1669 6.4062 6.4062 6.6783 6.6783 6.7310 6.7310 7.1500 7.1500 7.5643 7.5643 7.6954 7.6954 7.9834 7.9834 8.7699 8.7699 9.7294 9.7294 12.4164 12.4164 12.5277 12.5277 12.6428 12.6428 k = 0.3846 0.2221 0.5810 ( 4092 PWs) bands (ev): -4.0590 -4.0590 -2.0914 -2.0914 -1.8362 -1.8362 -0.7615 -0.7615 0.7869 0.7869 2.3552 2.3552 3.2261 3.2261 3.2856 3.2856 3.6053 3.6053 4.3333 4.3333 5.6345 5.6345 6.2257 6.2257 6.4258 6.4258 6.6002 6.6002 6.6929 6.6929 7.1550 7.1550 7.5591 7.5591 7.6881 7.6881 8.0263 8.0263 8.6558 8.6558 9.6699 9.6699 12.4681 12.4681 12.5456 12.5456 12.6284 12.6284 k = 0.3798 0.2193 0.5967 ( 4093 PWs) bands (ev): -4.0534 -4.0534 -2.0952 -2.0952 -1.8278 -1.8278 -0.7716 -0.7716 0.7568 0.7568 2.2773 2.2773 3.2923 3.2923 3.3696 3.3696 3.5892 3.5892 4.3607 4.3607 5.6730 5.6730 6.2822 6.2822 6.4320 6.4320 6.4703 6.4703 6.7002 6.7002 7.1676 7.1676 7.5553 7.5553 7.6924 7.6924 8.0615 8.0615 8.5555 8.5555 9.6104 9.6104 12.5217 12.5217 12.5547 12.5547 12.6270 12.6270 k = 0.3750 0.2165 0.6124 ( 4089 PWs) bands (ev): -4.0501 -4.0501 -2.1091 -2.1091 -1.8027 -1.8027 -0.7807 -0.7807 0.7288 0.7288 2.2014 2.2014 3.3473 3.3473 3.4340 3.4340 3.5951 3.5951 4.4014 4.4014 5.7001 5.7001 6.3197 6.3197 6.3582 6.3582 6.4166 6.4166 6.7078 6.7078 7.1880 7.1880 7.5563 7.5563 7.7060 7.7060 8.0769 8.0769 8.4813 8.4813 9.5506 9.5506 12.5491 12.5491 12.5798 12.5798 12.6412 12.6412 k = 0.6250-0.0722 0.4082 ( 4089 PWs) bands (ev): -4.0501 -4.0501 -2.1091 -2.1091 -1.8028 -1.8028 -0.7806 -0.7806 0.7288 0.7288 2.2014 2.2014 3.3473 3.3473 3.4340 3.4340 3.5951 3.5951 4.4014 4.4014 5.7001 5.7001 6.3197 6.3197 6.3582 6.3582 6.4166 6.4166 6.7077 6.7077 7.1880 7.1880 7.5562 7.5562 7.7060 7.7060 8.0768 8.0768 8.4813 8.4813 9.5506 9.5506 12.5491 12.5491 12.5799 12.5799 12.6411 12.6411 k = 0.6172-0.0857 0.4082 ( 4097 PWs) bands (ev): -4.0477 -4.0477 -2.1360 -2.1360 -1.7494 -1.7494 -0.7940 -0.7940 0.6848 0.6848 2.0816 2.0816 3.4270 3.4270 3.5084 3.5084 3.6368 3.6368 4.4792 4.4792 5.7343 5.7343 6.2518 6.2518 6.3048 6.3048 6.3692 6.3692 6.7121 6.7121 7.2317 7.2317 7.5643 7.5643 7.7367 7.7367 8.0751 8.0751 8.3934 8.3934 9.4544 9.4544 12.5320 12.5320 12.6603 12.6603 12.6922 12.6922 k = 0.6094-0.0992 0.4082 ( 4087 PWs) bands (ev): -4.0467 -4.0467 -2.1611 -2.1611 -1.6919 -1.6919 -0.8066 -0.8066 0.6406 0.6406 1.9653 1.9653 3.5070 3.5070 3.5828 3.5828 3.6787 3.6787 4.5583 4.5583 5.7672 5.7672 6.1852 6.1852 6.2511 6.2511 6.3188 6.3188 6.6942 6.6942 7.2880 7.2880 7.5726 7.5726 7.7699 7.7699 8.0715 8.0715 8.3099 8.3099 9.3614 9.3614 12.5083 12.5083 12.7083 12.7083 12.7847 12.7847 k = 0.6016-0.1128 0.4082 ( 4097 PWs) bands (ev): -4.0469 -4.0469 -2.1845 -2.1845 -1.6307 -1.6307 -0.8183 -0.8183 0.5960 0.5960 1.8532 1.8532 3.5867 3.5867 3.6568 3.6568 3.7205 3.7205 4.6385 4.6385 5.7984 5.7984 6.1201 6.1201 6.1971 6.1971 6.2657 6.2657 6.6593 6.6593 7.3532 7.3532 7.5813 7.5813 7.8035 7.8035 8.0664 8.0664 8.2310 8.2310 9.2719 9.2719 12.4828 12.4828 12.7492 12.7492 12.8871 12.8871 k = 0.5938-0.1263 0.4082 ( 4097 PWs) bands (ev): -4.0480 -4.0480 -2.2062 -2.2062 -1.5664 -1.5664 -0.8292 -0.8292 0.5508 0.5508 1.7459 1.7459 3.6661 3.6661 3.7302 3.7302 3.7619 3.7619 4.7195 4.7195 5.8277 5.8277 6.0569 6.0569 6.1429 6.1429 6.2107 6.2107 6.6125 6.6125 7.4233 7.4233 7.5905 7.5905 7.8360 7.8360 8.0602 8.0602 8.1570 8.1570 9.1860 9.1860 12.4568 12.4568 12.7876 12.7876 12.9920 12.9920 k = 0.5859-0.1398 0.4082 ( 4109 PWs) bands (ev): -4.0499 -4.0499 -2.2262 -2.2262 -1.4995 -1.4995 -0.8392 -0.8392 0.5046 0.5046 1.6443 1.6443 3.7446 3.7446 3.8021 3.8021 3.8032 3.8032 4.8011 4.8011 5.8548 5.8548 5.9958 5.9958 6.0887 6.0887 6.1544 6.1544 6.5574 6.5574 7.4950 7.4950 7.6005 7.6005 7.8666 7.8666 8.0532 8.0532 8.0884 8.0884 9.1039 9.1039 12.4305 12.4305 12.8235 12.8235 13.0975 13.0975 k = 0.5781-0.1534 0.4082 ( 4117 PWs) bands (ev): -4.0522 -4.0522 -2.2445 -2.2445 -1.4304 -1.4304 -0.8484 -0.8484 0.4572 0.4572 1.5492 1.5492 3.8219 3.8219 3.8425 3.8425 3.8736 3.8736 4.8833 4.8833 5.8788 5.8788 5.9373 5.9373 6.0348 6.0348 6.0982 6.0982 6.4965 6.4965 7.5661 7.5661 7.6114 7.6114 7.8947 7.8947 8.0243 8.0243 8.0465 8.0465 9.0259 9.0259 12.4044 12.4044 12.8564 12.8564 13.2020 13.2020 k = 0.5703-0.1669 0.4082 ( 4109 PWs) bands (ev): -4.0549 -4.0549 -2.2611 -2.2611 -1.3600 -1.3600 -0.8567 -0.8567 0.4082 0.4082 1.4614 1.4614 3.8810 3.8810 3.8974 3.8974 3.9425 3.9425 4.9658 4.9658 5.8817 5.8817 5.8980 5.8980 5.9815 5.9815 6.0444 6.0444 6.4314 6.4314 7.6228 7.6228 7.6353 7.6353 7.9197 7.9197 7.9670 7.9670 8.0389 8.0389 8.9522 8.9522 12.3787 12.3787 12.8862 12.8862 13.3032 13.3032 k = 0.5625-0.1804 0.4082 ( 4102 PWs) bands (ev): -4.0578 -4.0578 -2.2759 -2.2759 -1.2890 -1.2890 -0.8641 -0.8641 0.3578 0.3578 1.3817 1.3817 3.9177 3.9177 3.9703 3.9703 4.0089 4.0089 5.0484 5.0484 5.8297 5.8297 5.9054 5.9054 5.9295 5.9295 6.0005 6.0005 6.3632 6.3632 7.6356 7.6356 7.7003 7.7003 7.9139 7.9139 7.9430 7.9430 8.0317 8.0317 8.8833 8.8833 12.3538 12.3538 12.9127 12.9127 13.3984 13.3984 k = 0.5547-0.1940 0.4082 ( 4102 PWs) bands (ev): -4.0607 -4.0607 -2.2890 -2.2890 -1.2183 -1.2183 -0.8707 -0.8707 0.3061 0.3061 1.3107 1.3107 3.9522 3.9522 4.0398 4.0398 4.0718 4.0718 5.1308 5.1308 5.7816 5.7816 5.8793 5.8793 5.8854 5.8854 5.9830 5.9830 6.2927 6.2927 7.6488 7.6488 7.7607 7.7607 7.8683 7.8683 7.9616 7.9616 8.0250 8.0250 8.8196 8.8196 12.3300 12.3300 12.9357 12.9357 13.4838 13.4838 k = 0.5469-0.2075 0.4082 ( 4106 PWs) bands (ev): -4.0634 -4.0634 -2.3003 -2.3003 -1.1493 -1.1493 -0.8764 -0.8764 0.2537 0.2537 1.2491 1.2491 3.9838 3.9838 4.1049 4.1049 4.1303 4.1303 5.2129 5.2129 5.7380 5.7380 5.8320 5.8320 5.8432 5.8432 5.9878 5.9878 6.2205 6.2205 7.6623 7.6623 7.8155 7.8155 7.8283 7.8283 7.9773 7.9773 8.0191 8.0191 8.7618 8.7618 12.3080 12.3080 12.9553 12.9553 13.5557 13.5557 k = 0.5391-0.2210 0.4082 ( 4106 PWs) bands (ev): -4.0659 -4.0659 -2.3099 -2.3099 -1.0835 -1.0835 -0.8811 -0.8811 0.2019 0.2019 1.1970 1.1970 4.0121 4.0121 4.1643 4.1643 4.1833 4.1833 5.2942 5.2942 5.6996 5.6996 5.7884 5.7884 5.7970 5.7970 5.9980 5.9980 6.1473 6.1473 7.6756 7.6756 7.7943 7.7943 7.8638 7.8638 7.9894 7.9894 8.0146 8.0146 8.7106 8.7106 12.2881 12.2881 12.9716 12.9716 13.6118 13.6118 k = 0.5312-0.2345 0.4082 ( 4106 PWs) bands (ev): -4.0681 -4.0681 -2.3178 -2.3178 -1.0231 -1.0231 -0.8850 -0.8850 0.1527 0.1527 1.1546 1.1546 4.0363 4.0363 4.2165 4.2165 4.2295 4.2295 5.3740 5.3740 5.6671 5.6671 5.7500 5.7500 5.7539 5.7539 6.0081 6.0081 6.0739 6.0739 7.6880 7.6880 7.7667 7.7667 7.9049 7.9049 7.9969 7.9969 8.0124 8.0124 8.6668 8.6668 12.2710 12.2710 12.9846 12.9846 13.6524 13.6524 k = 0.5234-0.2481 0.4082 ( 4104 PWs) bands (ev): -4.0698 -4.0698 -2.3239 -2.3239 -0.9708 -0.9708 -0.8877 -0.8877 0.1087 0.1087 1.1219 1.1219 4.0559 4.0559 4.2597 4.2597 4.2675 4.2675 5.4511 5.4511 5.6410 5.6410 5.7170 5.7170 5.7180 5.7180 6.0017 6.0017 6.0166 6.0166 7.6985 7.6985 7.7455 7.7455 7.9382 7.9382 7.9990 7.9990 8.0137 8.0137 8.6314 8.6314 12.2570 12.2570 12.9946 12.9946 13.6800 13.6800 k = 0.5156-0.2616 0.4082 ( 4090 PWs) bands (ev): -4.0711 -4.0711 -2.3282 -2.3282 -0.9302 -0.9302 -0.8891 -0.8891 0.0732 0.0732 1.0988 1.0988 4.0704 4.0704 4.2923 4.2923 4.2960 4.2960 5.5225 5.5225 5.6220 5.6220 5.6887 5.6887 5.6939 5.6939 5.9336 5.9336 6.0229 6.0229 7.7057 7.7057 7.7315 7.7315 7.9630 7.9630 7.9991 7.9991 8.0152 8.0152 8.6052 8.6052 12.2467 12.2467 13.0015 13.0015 13.6975 13.6975 k = 0.5078-0.2751 0.4082 ( 4088 PWs) bands (ev): -4.0719 -4.0719 -2.3309 -2.3309 -0.9064 -0.9064 -0.8874 -0.8874 0.0500 0.0500 1.0849 1.0849 4.0793 4.0793 4.3126 4.3126 4.3137 4.3137 5.5799 5.5799 5.6112 5.6112 5.6710 5.6710 5.6788 5.6788 5.8774 5.8774 6.0267 6.0267 7.7081 7.7081 7.7253 7.7253 7.9779 7.9779 8.0006 8.0006 8.0148 8.0148 8.5891 8.5891 12.2404 12.2404 13.0057 13.0057 13.7072 13.7072 k = 0.5000-0.2887 0.4082 ( 4088 PWs) bands (ev): -4.0722 -4.0722 -2.3317 -2.3317 -0.9006 -0.9006 -0.8843 -0.8843 0.0418 0.0418 1.0803 1.0803 4.0823 4.0823 4.3193 4.3193 4.3198 4.3198 5.6001 5.6001 5.6122 5.6122 5.6650 5.6650 5.6737 5.6737 5.8529 5.8529 6.0280 6.0280 7.7079 7.7079 7.7244 7.7244 7.9824 7.9824 8.0027 8.0027 8.0136 8.0136 8.5837 8.5837 12.2382 12.2382 13.0070 13.0070 13.7103 13.7103 Writing output data file ZrB12.save init_run : 0.08s CPU 0.25s WALL ( 1 calls) electrons : 149.21s CPU 151.16s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 149.21s CPU 151.15s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.01s WALL ( 1 calls) newd : 0.01s CPU 0.01s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.04s WALL ( 289 calls) cegterg : 127.97s CPU 129.30s WALL ( 424 calls) Called by sum_band: Called by *egterg: h_psi : 86.99s CPU 88.13s WALL ( 7107 calls) s_psi : 4.00s CPU 3.88s WALL ( 7107 calls) g_psi : 0.16s CPU 0.19s WALL ( 6394 calls) cdiaghg : 43.72s CPU 44.33s WALL ( 6683 calls) cegterg:over : 4.40s CPU 4.30s WALL ( 6394 calls) cegterg:upda : 3.75s CPU 3.85s WALL ( 6394 calls) cegterg:last : 1.94s CPU 1.94s WALL ( 1050 calls) cdiaghg:chol : 2.40s CPU 2.43s WALL ( 6683 calls) cdiaghg:inve : 1.65s CPU 1.68s WALL ( 6683 calls) cdiaghg:para : 2.41s CPU 2.51s WALL ( 13366 calls) Called by h_psi: h_psi:vloc : 75.92s CPU 76.99s WALL ( 7107 calls) h_psi:vnl : 10.86s CPU 10.94s WALL ( 7107 calls) add_vuspsi : 4.59s CPU 4.66s WALL ( 7107 calls) General routines calbec : 6.26s CPU 6.26s WALL ( 7107 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 71.07s CPU 72.14s WALL ( 708772 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.16s CPU 0.18s WALL ( 578 calls) Parallel routines fft_scatter : 22.12s CPU 22.46s WALL ( 708795 calls) PWSCF : 2m41.67s CPU 2m54.82s WALL This run was terminated on: 13:40:53 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. 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