Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 9:10 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: ./Sr2FeH6.save/ file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 48 33 9 1321 768 117 Max 49 34 10 1324 783 121 Sum 1735 1213 349 47591 27941 4285 bravais-lattice index = 14 lattice parameter (alat) = 9.7773 a.u. unit-cell volume = 660.8999 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 34.00 number of Kohn-Sham states= 42 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 263.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.777254 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) Fe 8.00 55.84500 Fe( 1.00) Sr 10.00 87.62000 Sr( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 292 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034247 k( 2) = ( 0.0116279 -0.0067134 0.0094941), wk = 0.0034247 k( 3) = ( 0.0232558 -0.0134267 0.0189883), wk = 0.0034247 k( 4) = ( 0.0348837 -0.0201401 0.0284824), wk = 0.0034247 k( 5) = ( 0.0465116 -0.0268535 0.0379766), wk = 0.0034247 k( 6) = ( 0.0581395 -0.0335669 0.0474707), wk = 0.0034247 k( 7) = ( 0.0697674 -0.0402803 0.0569649), wk = 0.0034247 k( 8) = ( 0.0813954 -0.0469936 0.0664590), wk = 0.0034247 k( 9) = ( 0.0930233 -0.0537070 0.0759532), wk = 0.0034247 k( 10) = ( 0.1046512 -0.0604204 0.0854473), wk = 0.0034247 k( 11) = ( 0.1162791 -0.0671338 0.0949415), wk = 0.0034247 k( 12) = ( 0.1279070 -0.0738471 0.1044356), wk = 0.0034247 k( 13) = ( 0.1395349 -0.0805605 0.1139298), wk = 0.0034247 k( 14) = ( 0.1511628 -0.0872739 0.1234239), wk = 0.0034247 k( 15) = ( 0.1627907 -0.0939873 0.1329180), wk = 0.0034247 k( 16) = ( 0.1744186 -0.1007006 0.1424122), wk = 0.0034247 k( 17) = ( 0.1860465 -0.1074140 0.1519063), wk = 0.0034247 k( 18) = ( 0.1976744 -0.1141274 0.1614005), wk = 0.0034247 k( 19) = ( 0.2093023 -0.1208408 0.1708946), wk = 0.0034247 k( 20) = ( 0.2209302 -0.1275541 0.1803888), wk = 0.0034247 k( 21) = ( 0.2325581 -0.1342675 0.1898829), wk = 0.0034247 k( 22) = ( 0.2441860 -0.1409809 0.1993771), wk = 0.0034247 k( 23) = ( 0.2558140 -0.1476943 0.2088712), wk = 0.0034247 k( 24) = ( 0.2674419 -0.1544076 0.2183654), wk = 0.0034247 k( 25) = ( 0.2790698 -0.1611210 0.2278595), wk = 0.0034247 k( 26) = ( 0.2906977 -0.1678344 0.2373537), wk = 0.0034247 k( 27) = ( 0.3023256 -0.1745478 0.2468478), wk = 0.0034247 k( 28) = ( 0.3139535 -0.1812611 0.2563420), wk = 0.0034247 k( 29) = ( 0.3255814 -0.1879745 0.2658361), wk = 0.0034247 k( 30) = ( 0.3372093 -0.1946879 0.2753302), wk = 0.0034247 k( 31) = ( 0.3488372 -0.2014013 0.2848244), wk = 0.0034247 k( 32) = ( 0.3604651 -0.2081146 0.2943185), wk = 0.0034247 k( 33) = ( 0.3720930 -0.2148280 0.3038127), wk = 0.0034247 k( 34) = ( 0.3837209 -0.2215414 0.3133068), wk = 0.0034247 k( 35) = ( 0.3953488 -0.2282548 0.3228010), wk = 0.0034247 k( 36) = ( 0.4069767 -0.2349681 0.3322951), wk = 0.0034247 k( 37) = ( 0.4186047 -0.2416815 0.3417893), wk = 0.0034247 k( 38) = ( 0.4302326 -0.2483949 0.3512834), wk = 0.0034247 k( 39) = ( 0.4418605 -0.2551083 0.3607776), wk = 0.0034247 k( 40) = ( 0.4534884 -0.2618216 0.3702717), wk = 0.0034247 k( 41) = ( 0.4651163 -0.2685350 0.3797659), wk = 0.0034247 k( 42) = ( 0.4767442 -0.2752484 0.3892600), wk = 0.0034247 k( 43) = ( 0.4883721 -0.2819618 0.3987541), wk = 0.0034247 k( 44) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0034247 k( 45) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0034247 k( 46) = ( 0.5000000 -0.2755535 0.4175267), wk = 0.0034247 k( 47) = ( 0.5000000 -0.2624319 0.4268050), wk = 0.0034247 k( 48) = ( 0.5000000 -0.2493103 0.4360834), wk = 0.0034247 k( 49) = ( 0.5000000 -0.2361887 0.4453618), wk = 0.0034247 k( 50) = ( 0.5000000 -0.2230672 0.4546401), wk = 0.0034247 k( 51) = ( 0.5000000 -0.2099456 0.4639185), wk = 0.0034247 k( 52) = ( 0.5000000 -0.1968240 0.4731969), wk = 0.0034247 k( 53) = ( 0.5000000 -0.1837024 0.4824753), wk = 0.0034247 k( 54) = ( 0.5000000 -0.1705808 0.4917536), wk = 0.0034247 k( 55) = ( 0.5000000 -0.1574592 0.5010320), wk = 0.0034247 k( 56) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0034247 k( 57) = ( 0.5000000 -0.1312160 0.5195887), wk = 0.0034247 k( 58) = ( 0.5000000 -0.1180944 0.5288671), wk = 0.0034247 k( 59) = ( 0.5000000 -0.1049728 0.5381455), wk = 0.0034247 k( 60) = ( 0.5000000 -0.0918512 0.5474238), wk = 0.0034247 k( 61) = ( 0.5000000 -0.0787296 0.5567022), wk = 0.0034247 k( 62) = ( 0.5000000 -0.0656080 0.5659806), wk = 0.0034247 k( 63) = ( 0.5000000 -0.0524864 0.5752590), wk = 0.0034247 k( 64) = ( 0.5000000 -0.0393648 0.5845373), wk = 0.0034247 k( 65) = ( 0.5000000 -0.0262432 0.5938157), wk = 0.0034247 k( 66) = ( 0.5000000 -0.0131216 0.6030941), wk = 0.0034247 k( 67) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0034247 k( 68) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0034247 k( 69) = ( 0.4921875 0.0135316 0.6123724), wk = 0.0034247 k( 70) = ( 0.4843750 0.0270633 0.6123724), wk = 0.0034247 k( 71) = ( 0.4765625 0.0405949 0.6123724), wk = 0.0034247 k( 72) = ( 0.4687500 0.0541266 0.6123724), wk = 0.0034247 k( 73) = ( 0.4609375 0.0676582 0.6123724), wk = 0.0034247 k( 74) = ( 0.4531250 0.0811899 0.6123724), wk = 0.0034247 k( 75) = ( 0.4453125 0.0947215 0.6123724), wk = 0.0034247 k( 76) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0034247 k( 77) = ( 0.4296875 0.1217848 0.6123724), wk = 0.0034247 k( 78) = ( 0.4218750 0.1353165 0.6123724), wk = 0.0034247 k( 79) = ( 0.4140625 0.1488481 0.6123724), wk = 0.0034247 k( 80) = ( 0.4062500 0.1623798 0.6123724), wk = 0.0034247 k( 81) = ( 0.3984375 0.1759114 0.6123724), wk = 0.0034247 k( 82) = ( 0.3906250 0.1894431 0.6123724), wk = 0.0034247 k( 83) = ( 0.3828125 0.2029747 0.6123724), wk = 0.0034247 k( 84) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0034247 k( 85) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0034247 k( 86) = ( 0.3668478 0.2117997 0.5990600), wk = 0.0034247 k( 87) = ( 0.3586956 0.2070930 0.5857475), wk = 0.0034247 k( 88) = ( 0.3505435 0.2023864 0.5724351), wk = 0.0034247 k( 89) = ( 0.3423913 0.1976797 0.5591227), wk = 0.0034247 k( 90) = ( 0.3342391 0.1929731 0.5458102), wk = 0.0034247 k( 91) = ( 0.3260870 0.1882664 0.5324978), wk = 0.0034247 k( 92) = ( 0.3179348 0.1835597 0.5191853), wk = 0.0034247 k( 93) = ( 0.3097826 0.1788531 0.5058729), wk = 0.0034247 k( 94) = ( 0.3016304 0.1741464 0.4925604), wk = 0.0034247 k( 95) = ( 0.2934783 0.1694398 0.4792480), wk = 0.0034247 k( 96) = ( 0.2853261 0.1647331 0.4659355), wk = 0.0034247 k( 97) = ( 0.2771739 0.1600264 0.4526231), wk = 0.0034247 k( 98) = ( 0.2690217 0.1553198 0.4393107), wk = 0.0034247 k( 99) = ( 0.2608696 0.1506131 0.4259982), wk = 0.0034247 k( 100) = ( 0.2527174 0.1459065 0.4126858), wk = 0.0034247 k( 101) = ( 0.2445652 0.1411998 0.3993733), wk = 0.0034247 k( 102) = ( 0.2364130 0.1364931 0.3860609), wk = 0.0034247 k( 103) = ( 0.2282609 0.1317865 0.3727484), wk = 0.0034247 k( 104) = ( 0.2201087 0.1270798 0.3594360), wk = 0.0034247 k( 105) = ( 0.2119565 0.1223732 0.3461235), wk = 0.0034247 k( 106) = ( 0.2038043 0.1176665 0.3328111), wk = 0.0034247 k( 107) = ( 0.1956522 0.1129598 0.3194987), wk = 0.0034247 k( 108) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0034247 k( 109) = ( 0.1793478 0.1035465 0.2928738), wk = 0.0034247 k( 110) = ( 0.1711957 0.0988399 0.2795613), wk = 0.0034247 k( 111) = ( 0.1630435 0.0941332 0.2662489), wk = 0.0034247 k( 112) = ( 0.1548913 0.0894265 0.2529364), wk = 0.0034247 k( 113) = ( 0.1467391 0.0847199 0.2396240), wk = 0.0034247 k( 114) = ( 0.1385870 0.0800132 0.2263115), wk = 0.0034247 k( 115) = ( 0.1304348 0.0753066 0.2129991), wk = 0.0034247 k( 116) = ( 0.1222826 0.0705999 0.1996867), wk = 0.0034247 k( 117) = ( 0.1141304 0.0658932 0.1863742), wk = 0.0034247 k( 118) = ( 0.1059783 0.0611866 0.1730618), wk = 0.0034247 k( 119) = ( 0.0978261 0.0564799 0.1597493), wk = 0.0034247 k( 120) = ( 0.0896739 0.0517733 0.1464369), wk = 0.0034247 k( 121) = ( 0.0815217 0.0470666 0.1331244), wk = 0.0034247 k( 122) = ( 0.0733696 0.0423599 0.1198120), wk = 0.0034247 k( 123) = ( 0.0652174 0.0376533 0.1064996), wk = 0.0034247 k( 124) = ( 0.0570652 0.0329466 0.0931871), wk = 0.0034247 k( 125) = ( 0.0489130 0.0282400 0.0798747), wk = 0.0034247 k( 126) = ( 0.0407609 0.0235333 0.0665622), wk = 0.0034247 k( 127) = ( 0.0326087 0.0188266 0.0532498), wk = 0.0034247 k( 128) = ( 0.0244565 0.0141200 0.0399373), wk = 0.0034247 k( 129) = ( 0.0163043 0.0094133 0.0266249), wk = 0.0034247 k( 130) = ( 0.0081522 0.0047067 0.0133125), wk = 0.0034247 k( 131) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034247 k( 132) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034247 k( 133) = ( 0.0131579 0.0075967 0.0053717), wk = 0.0034247 k( 134) = ( 0.0263158 0.0151934 0.0107434), wk = 0.0034247 k( 135) = ( 0.0394737 0.0227901 0.0161151), wk = 0.0034247 k( 136) = ( 0.0526316 0.0303869 0.0214868), wk = 0.0034247 k( 137) = ( 0.0657895 0.0379836 0.0268584), wk = 0.0034247 k( 138) = ( 0.0789474 0.0455803 0.0322301), wk = 0.0034247 k( 139) = ( 0.0921053 0.0531770 0.0376018), wk = 0.0034247 k( 140) = ( 0.1052632 0.0607737 0.0429735), wk = 0.0034247 k( 141) = ( 0.1184210 0.0683704 0.0483452), wk = 0.0034247 k( 142) = ( 0.1315790 0.0759671 0.0537169), wk = 0.0034247 k( 143) = ( 0.1447368 0.0835639 0.0590886), wk = 0.0034247 k( 144) = ( 0.1578947 0.0911606 0.0644603), wk = 0.0034247 k( 145) = ( 0.1710526 0.0987573 0.0698319), wk = 0.0034247 k( 146) = ( 0.1842105 0.1063540 0.0752036), wk = 0.0034247 k( 147) = ( 0.1973684 0.1139507 0.0805753), wk = 0.0034247 k( 148) = ( 0.2105263 0.1215474 0.0859470), wk = 0.0034247 k( 149) = ( 0.2236842 0.1291441 0.0913187), wk = 0.0034247 k( 150) = ( 0.2368421 0.1367409 0.0966904), wk = 0.0034247 k( 151) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0034247 k( 152) = ( 0.2631579 0.1519343 0.1074338), wk = 0.0034247 k( 153) = ( 0.2763158 0.1595310 0.1128054), wk = 0.0034247 k( 154) = ( 0.2894737 0.1671277 0.1181771), wk = 0.0034247 k( 155) = ( 0.3026316 0.1747244 0.1235488), wk = 0.0034247 k( 156) = ( 0.3157895 0.1823211 0.1289205), wk = 0.0034247 k( 157) = ( 0.3289474 0.1899179 0.1342922), wk = 0.0034247 k( 158) = ( 0.3421053 0.1975146 0.1396639), wk = 0.0034247 k( 159) = ( 0.3552632 0.2051113 0.1450356), wk = 0.0034247 k( 160) = ( 0.3684211 0.2127080 0.1504073), wk = 0.0034247 k( 161) = ( 0.3815789 0.2203047 0.1557790), wk = 0.0034247 k( 162) = ( 0.3947368 0.2279014 0.1611506), wk = 0.0034247 k( 163) = ( 0.4078947 0.2354981 0.1665223), wk = 0.0034247 k( 164) = ( 0.4210526 0.2430948 0.1718940), wk = 0.0034247 k( 165) = ( 0.4342105 0.2506916 0.1772657), wk = 0.0034247 k( 166) = ( 0.4473684 0.2582883 0.1826374), wk = 0.0034247 k( 167) = ( 0.4605263 0.2658850 0.1880091), wk = 0.0034247 k( 168) = ( 0.4736842 0.2734817 0.1933808), wk = 0.0034247 k( 169) = ( 0.4868421 0.2810784 0.1987525), wk = 0.0034247 k( 170) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0034247 k( 171) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0034247 k( 172) = ( 0.5046296 0.2753105 0.2116843), wk = 0.0034247 k( 173) = ( 0.5092593 0.2619460 0.2192445), wk = 0.0034247 k( 174) = ( 0.5138889 0.2485814 0.2268046), wk = 0.0034247 k( 175) = ( 0.5185185 0.2352168 0.2343648), wk = 0.0034247 k( 176) = ( 0.5231482 0.2218522 0.2419249), wk = 0.0034247 k( 177) = ( 0.5277778 0.2084876 0.2494851), wk = 0.0034247 k( 178) = ( 0.5324074 0.1951230 0.2570452), wk = 0.0034247 k( 179) = ( 0.5370370 0.1817584 0.2646054), wk = 0.0034247 k( 180) = ( 0.5416667 0.1683938 0.2721655), wk = 0.0034247 k( 181) = ( 0.5462963 0.1550292 0.2797257), wk = 0.0034247 k( 182) = ( 0.5509259 0.1416646 0.2872858), wk = 0.0034247 k( 183) = ( 0.5555556 0.1283001 0.2948460), wk = 0.0034247 k( 184) = ( 0.5601852 0.1149355 0.3024061), wk = 0.0034247 k( 185) = ( 0.5648148 0.1015709 0.3099663), wk = 0.0034247 k( 186) = ( 0.5694444 0.0882063 0.3175264), wk = 0.0034247 k( 187) = ( 0.5740741 0.0748417 0.3250866), wk = 0.0034247 k( 188) = ( 0.5787037 0.0614771 0.3326468), wk = 0.0034247 k( 189) = ( 0.5833333 0.0481125 0.3402069), wk = 0.0034247 k( 190) = ( 0.5879630 0.0347479 0.3477671), wk = 0.0034247 k( 191) = ( 0.5925926 0.0213833 0.3553272), wk = 0.0034247 k( 192) = ( 0.5972222 0.0080188 0.3628874), wk = 0.0034247 k( 193) = ( 0.6018518 -0.0053458 0.3704475), wk = 0.0034247 k( 194) = ( 0.6064815 -0.0187104 0.3780077), wk = 0.0034247 k( 195) = ( 0.6111111 -0.0320750 0.3855678), wk = 0.0034247 k( 196) = ( 0.6157407 -0.0454396 0.3931280), wk = 0.0034247 k( 197) = ( 0.6203704 -0.0588042 0.4006881), wk = 0.0034247 k( 198) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0034247 k( 199) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0034247 k( 200) = ( 0.6171875 -0.0676582 0.4210060), wk = 0.0034247 k( 201) = ( 0.6093750 -0.0631477 0.4337638), wk = 0.0034247 k( 202) = ( 0.6015625 -0.0586371 0.4465216), wk = 0.0034247 k( 203) = ( 0.5937500 -0.0541266 0.4592793), wk = 0.0034247 k( 204) = ( 0.5859375 -0.0496160 0.4720371), wk = 0.0034247 k( 205) = ( 0.5781250 -0.0451055 0.4847948), wk = 0.0034247 k( 206) = ( 0.5703125 -0.0405949 0.4975526), wk = 0.0034247 k( 207) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0034247 k( 208) = ( 0.5546875 -0.0315738 0.5230681), wk = 0.0034247 k( 209) = ( 0.5468750 -0.0270633 0.5358259), wk = 0.0034247 k( 210) = ( 0.5390625 -0.0225527 0.5485836), wk = 0.0034247 k( 211) = ( 0.5312500 -0.0180422 0.5613414), wk = 0.0034247 k( 212) = ( 0.5234375 -0.0135316 0.5740992), wk = 0.0034247 k( 213) = ( 0.5156250 -0.0090211 0.5868569), wk = 0.0034247 k( 214) = ( 0.5078125 -0.0045105 0.5996147), wk = 0.0034247 k( 215) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0034247 k( 216) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0034247 k( 217) = ( 0.5000000 0.0093121 0.5992031), wk = 0.0034247 k( 218) = ( 0.5000000 0.0186242 0.5860338), wk = 0.0034247 k( 219) = ( 0.5000000 0.0279363 0.5728645), wk = 0.0034247 k( 220) = ( 0.5000000 0.0372484 0.5596952), wk = 0.0034247 k( 221) = ( 0.5000000 0.0465605 0.5465259), wk = 0.0034247 k( 222) = ( 0.5000000 0.0558726 0.5333566), wk = 0.0034247 k( 223) = ( 0.5000000 0.0651847 0.5201873), wk = 0.0034247 k( 224) = ( 0.5000000 0.0744968 0.5070180), wk = 0.0034247 k( 225) = ( 0.5000000 0.0838089 0.4938487), wk = 0.0034247 k( 226) = ( 0.5000000 0.0931210 0.4806794), wk = 0.0034247 k( 227) = ( 0.5000000 0.1024331 0.4675101), wk = 0.0034247 k( 228) = ( 0.5000000 0.1117452 0.4543408), wk = 0.0034247 k( 229) = ( 0.5000000 0.1210573 0.4411715), wk = 0.0034247 k( 230) = ( 0.5000000 0.1303694 0.4280022), wk = 0.0034247 k( 231) = ( 0.5000000 0.1396815 0.4148329), wk = 0.0034247 k( 232) = ( 0.5000000 0.1489936 0.4016636), wk = 0.0034247 k( 233) = ( 0.5000000 0.1583057 0.3884943), wk = 0.0034247 k( 234) = ( 0.5000000 0.1676178 0.3753250), wk = 0.0034247 k( 235) = ( 0.5000000 0.1769299 0.3621557), wk = 0.0034247 k( 236) = ( 0.5000000 0.1862420 0.3489864), wk = 0.0034247 k( 237) = ( 0.5000000 0.1955541 0.3358171), wk = 0.0034247 k( 238) = ( 0.5000000 0.2048662 0.3226479), wk = 0.0034247 k( 239) = ( 0.5000000 0.2141783 0.3094785), wk = 0.0034247 k( 240) = ( 0.5000000 0.2234904 0.2963092), wk = 0.0034247 k( 241) = ( 0.5000000 0.2328025 0.2831399), wk = 0.0034247 k( 242) = ( 0.5000000 0.2421146 0.2699706), wk = 0.0034247 k( 243) = ( 0.5000000 0.2514267 0.2568013), wk = 0.0034247 k( 244) = ( 0.5000000 0.2607388 0.2436320), wk = 0.0034247 k( 245) = ( 0.5000000 0.2700509 0.2304627), wk = 0.0034247 k( 246) = ( 0.5000000 0.2793630 0.2172935), wk = 0.0034247 k( 247) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0034247 k( 248) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0034247 k( 249) = ( 0.4953704 0.2860022 0.2192445), wk = 0.0034247 k( 250) = ( 0.4907407 0.2833293 0.2343648), wk = 0.0034247 k( 251) = ( 0.4861111 0.2806564 0.2494851), wk = 0.0034247 k( 252) = ( 0.4814815 0.2779835 0.2646054), wk = 0.0034247 k( 253) = ( 0.4768519 0.2753105 0.2797257), wk = 0.0034247 k( 254) = ( 0.4722222 0.2726376 0.2948460), wk = 0.0034247 k( 255) = ( 0.4675926 0.2699647 0.3099663), wk = 0.0034247 k( 256) = ( 0.4629630 0.2672918 0.3250866), wk = 0.0034247 k( 257) = ( 0.4583333 0.2646189 0.3402069), wk = 0.0034247 k( 258) = ( 0.4537037 0.2619460 0.3553272), wk = 0.0034247 k( 259) = ( 0.4490741 0.2592730 0.3704475), wk = 0.0034247 k( 260) = ( 0.4444444 0.2566001 0.3855678), wk = 0.0034247 k( 261) = ( 0.4398148 0.2539272 0.4006881), wk = 0.0034247 k( 262) = ( 0.4351852 0.2512543 0.4158084), wk = 0.0034247 k( 263) = ( 0.4305556 0.2485814 0.4309287), wk = 0.0034247 k( 264) = ( 0.4259259 0.2459085 0.4460491), wk = 0.0034247 k( 265) = ( 0.4212963 0.2432355 0.4611694), wk = 0.0034247 k( 266) = ( 0.4166667 0.2405626 0.4762897), wk = 0.0034247 k( 267) = ( 0.4120370 0.2378897 0.4914100), wk = 0.0034247 k( 268) = ( 0.4074074 0.2352168 0.5065303), wk = 0.0034247 k( 269) = ( 0.4027778 0.2325439 0.5216506), wk = 0.0034247 k( 270) = ( 0.3981481 0.2298709 0.5367709), wk = 0.0034247 k( 271) = ( 0.3935185 0.2271980 0.5518912), wk = 0.0034247 k( 272) = ( 0.3888889 0.2245251 0.5670115), wk = 0.0034247 k( 273) = ( 0.3842593 0.2218522 0.5821318), wk = 0.0034247 k( 274) = ( 0.3796296 0.2191793 0.5972521), wk = 0.0034247 k( 275) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0034247 k( 276) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0034247 k( 277) = ( 0.6171875 -0.0857004 0.4082483), wk = 0.0034247 k( 278) = ( 0.6093750 -0.0992321 0.4082483), wk = 0.0034247 k( 279) = ( 0.6015625 -0.1127637 0.4082483), wk = 0.0034247 k( 280) = ( 0.5937500 -0.1262954 0.4082483), wk = 0.0034247 k( 281) = ( 0.5859375 -0.1398270 0.4082483), wk = 0.0034247 k( 282) = ( 0.5781250 -0.1533587 0.4082483), wk = 0.0034247 k( 283) = ( 0.5703125 -0.1668903 0.4082483), wk = 0.0034247 k( 284) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0034247 k( 285) = ( 0.5546875 -0.1939536 0.4082483), wk = 0.0034247 k( 286) = ( 0.5468750 -0.2074853 0.4082483), wk = 0.0034247 k( 287) = ( 0.5390625 -0.2210169 0.4082483), wk = 0.0034247 k( 288) = ( 0.5312500 -0.2345485 0.4082483), wk = 0.0034247 k( 289) = ( 0.5234375 -0.2480802 0.4082483), wk = 0.0034247 k( 290) = ( 0.5156250 -0.2616118 0.4082483), wk = 0.0034247 k( 291) = ( 0.5078125 -0.2751435 0.4082483), wk = 0.0034247 k( 292) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0034247 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034247 k( 2) = ( 0.0116279 -0.0000000 0.0116279), wk = 0.0034247 k( 3) = ( 0.0232558 -0.0000000 0.0232558), wk = 0.0034247 k( 4) = ( 0.0348837 -0.0000000 0.0348837), wk = 0.0034247 k( 5) = ( 0.0465116 -0.0000000 0.0465116), wk = 0.0034247 k( 6) = ( 0.0581395 -0.0000000 0.0581395), wk = 0.0034247 k( 7) = ( 0.0697674 -0.0000000 0.0697674), wk = 0.0034247 k( 8) = ( 0.0813954 -0.0000000 0.0813954), wk = 0.0034247 k( 9) = ( 0.0930233 -0.0000000 0.0930233), wk = 0.0034247 k( 10) = ( 0.1046512 -0.0000000 0.1046512), wk = 0.0034247 k( 11) = ( 0.1162791 -0.0000000 0.1162791), wk = 0.0034247 k( 12) = ( 0.1279070 -0.0000000 0.1279070), wk = 0.0034247 k( 13) = ( 0.1395349 -0.0000000 0.1395349), wk = 0.0034247 k( 14) = ( 0.1511628 -0.0000000 0.1511628), wk = 0.0034247 k( 15) = ( 0.1627907 -0.0000000 0.1627907), wk = 0.0034247 k( 16) = ( 0.1744186 -0.0000000 0.1744186), wk = 0.0034247 k( 17) = ( 0.1860465 -0.0000000 0.1860465), wk = 0.0034247 k( 18) = ( 0.1976744 -0.0000000 0.1976744), wk = 0.0034247 k( 19) = ( 0.2093023 -0.0000000 0.2093023), wk = 0.0034247 k( 20) = ( 0.2209302 -0.0000000 0.2209302), wk = 0.0034247 k( 21) = ( 0.2325581 -0.0000000 0.2325581), wk = 0.0034247 k( 22) = ( 0.2441860 -0.0000000 0.2441861), wk = 0.0034247 k( 23) = ( 0.2558140 0.0000000 0.2558140), wk = 0.0034247 k( 24) = ( 0.2674419 0.0000000 0.2674419), wk = 0.0034247 k( 25) = ( 0.2790698 0.0000000 0.2790698), wk = 0.0034247 k( 26) = ( 0.2906977 0.0000000 0.2906977), wk = 0.0034247 k( 27) = ( 0.3023256 -0.0000000 0.3023256), wk = 0.0034247 k( 28) = ( 0.3139535 0.0000000 0.3139535), wk = 0.0034247 k( 29) = ( 0.3255814 -0.0000000 0.3255814), wk = 0.0034247 k( 30) = ( 0.3372093 -0.0000000 0.3372093), wk = 0.0034247 k( 31) = ( 0.3488372 0.0000000 0.3488372), wk = 0.0034247 k( 32) = ( 0.3604651 -0.0000000 0.3604651), wk = 0.0034247 k( 33) = ( 0.3720930 -0.0000000 0.3720930), wk = 0.0034247 k( 34) = ( 0.3837209 -0.0000000 0.3837209), wk = 0.0034247 k( 35) = ( 0.3953488 -0.0000000 0.3953488), wk = 0.0034247 k( 36) = ( 0.4069767 -0.0000000 0.4069767), wk = 0.0034247 k( 37) = ( 0.4186047 -0.0000000 0.4186047), wk = 0.0034247 k( 38) = ( 0.4302326 -0.0000000 0.4302326), wk = 0.0034247 k( 39) = ( 0.4418605 -0.0000000 0.4418605), wk = 0.0034247 k( 40) = ( 0.4534884 -0.0000000 0.4534884), wk = 0.0034247 k( 41) = ( 0.4651163 -0.0000000 0.4651163), wk = 0.0034247 k( 42) = ( 0.4767442 -0.0000000 0.4767442), wk = 0.0034247 k( 43) = ( 0.4883721 -0.0000000 0.4883721), wk = 0.0034247 k( 44) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0034247 k( 45) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0034247 k( 46) = ( 0.5000000 0.0113636 0.5113636), wk = 0.0034247 k( 47) = ( 0.5000000 0.0227273 0.5227273), wk = 0.0034247 k( 48) = ( 0.5000000 0.0340909 0.5340909), wk = 0.0034247 k( 49) = ( 0.5000000 0.0454546 0.5454545), wk = 0.0034247 k( 50) = ( 0.5000000 0.0568182 0.5568182), wk = 0.0034247 k( 51) = ( 0.5000000 0.0681818 0.5681818), wk = 0.0034247 k( 52) = ( 0.5000000 0.0795455 0.5795455), wk = 0.0034247 k( 53) = ( 0.5000000 0.0909091 0.5909091), wk = 0.0034247 k( 54) = ( 0.5000000 0.1022727 0.6022727), wk = 0.0034247 k( 55) = ( 0.5000000 0.1136364 0.6136364), wk = 0.0034247 k( 56) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0034247 k( 57) = ( 0.5000000 0.1363636 0.6363636), wk = 0.0034247 k( 58) = ( 0.5000000 0.1477273 0.6477273), wk = 0.0034247 k( 59) = ( 0.5000000 0.1590909 0.6590909), wk = 0.0034247 k( 60) = ( 0.5000000 0.1704546 0.6704546), wk = 0.0034247 k( 61) = ( 0.5000000 0.1818182 0.6818182), wk = 0.0034247 k( 62) = ( 0.5000000 0.1931818 0.6931818), wk = 0.0034247 k( 63) = ( 0.5000000 0.2045454 0.7045455), wk = 0.0034247 k( 64) = ( 0.5000000 0.2159091 0.7159091), wk = 0.0034247 k( 65) = ( 0.5000000 0.2272727 0.7272727), wk = 0.0034247 k( 66) = ( 0.5000000 0.2386364 0.7386364), wk = 0.0034247 k( 67) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0034247 k( 68) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0034247 k( 69) = ( 0.4921875 0.2578125 0.7500000), wk = 0.0034247 k( 70) = ( 0.4843750 0.2656250 0.7500000), wk = 0.0034247 k( 71) = ( 0.4765625 0.2734375 0.7500000), wk = 0.0034247 k( 72) = ( 0.4687500 0.2812500 0.7500000), wk = 0.0034247 k( 73) = ( 0.4609375 0.2890625 0.7500000), wk = 0.0034247 k( 74) = ( 0.4531250 0.2968750 0.7500000), wk = 0.0034247 k( 75) = ( 0.4453125 0.3046875 0.7500000), wk = 0.0034247 k( 76) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0034247 k( 77) = ( 0.4296875 0.3203125 0.7500000), wk = 0.0034247 k( 78) = ( 0.4218750 0.3281250 0.7500000), wk = 0.0034247 k( 79) = ( 0.4140625 0.3359375 0.7500000), wk = 0.0034247 k( 80) = ( 0.4062500 0.3437500 0.7500000), wk = 0.0034247 k( 81) = ( 0.3984375 0.3515625 0.7500000), wk = 0.0034247 k( 82) = ( 0.3906250 0.3593750 0.7500000), wk = 0.0034247 k( 83) = ( 0.3828125 0.3671875 0.7500000), wk = 0.0034247 k( 84) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0034247 k( 85) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0034247 k( 86) = ( 0.3668478 0.3668478 0.7336957), wk = 0.0034247 k( 87) = ( 0.3586956 0.3586957 0.7173913), wk = 0.0034247 k( 88) = ( 0.3505435 0.3505435 0.7010870), wk = 0.0034247 k( 89) = ( 0.3423913 0.3423913 0.6847826), wk = 0.0034247 k( 90) = ( 0.3342391 0.3342391 0.6684783), wk = 0.0034247 k( 91) = ( 0.3260870 0.3260870 0.6521739), wk = 0.0034247 k( 92) = ( 0.3179348 0.3179348 0.6358696), wk = 0.0034247 k( 93) = ( 0.3097826 0.3097826 0.6195652), wk = 0.0034247 k( 94) = ( 0.3016304 0.3016304 0.6032609), wk = 0.0034247 k( 95) = ( 0.2934783 0.2934783 0.5869565), wk = 0.0034247 k( 96) = ( 0.2853261 0.2853261 0.5706522), wk = 0.0034247 k( 97) = ( 0.2771739 0.2771739 0.5543478), wk = 0.0034247 k( 98) = ( 0.2690217 0.2690217 0.5380435), wk = 0.0034247 k( 99) = ( 0.2608696 0.2608696 0.5217391), wk = 0.0034247 k( 100) = ( 0.2527174 0.2527174 0.5054348), wk = 0.0034247 k( 101) = ( 0.2445652 0.2445652 0.4891304), wk = 0.0034247 k( 102) = ( 0.2364130 0.2364130 0.4728261), wk = 0.0034247 k( 103) = ( 0.2282609 0.2282609 0.4565217), wk = 0.0034247 k( 104) = ( 0.2201087 0.2201087 0.4402174), wk = 0.0034247 k( 105) = ( 0.2119565 0.2119565 0.4239130), wk = 0.0034247 k( 106) = ( 0.2038043 0.2038043 0.4076087), wk = 0.0034247 k( 107) = ( 0.1956522 0.1956522 0.3913044), wk = 0.0034247 k( 108) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0034247 k( 109) = ( 0.1793478 0.1793478 0.3586957), wk = 0.0034247 k( 110) = ( 0.1711957 0.1711957 0.3423913), wk = 0.0034247 k( 111) = ( 0.1630435 0.1630435 0.3260870), wk = 0.0034247 k( 112) = ( 0.1548913 0.1548913 0.3097826), wk = 0.0034247 k( 113) = ( 0.1467391 0.1467391 0.2934783), wk = 0.0034247 k( 114) = ( 0.1385870 0.1385870 0.2771739), wk = 0.0034247 k( 115) = ( 0.1304348 0.1304348 0.2608696), wk = 0.0034247 k( 116) = ( 0.1222826 0.1222826 0.2445652), wk = 0.0034247 k( 117) = ( 0.1141304 0.1141304 0.2282609), wk = 0.0034247 k( 118) = ( 0.1059783 0.1059783 0.2119565), wk = 0.0034247 k( 119) = ( 0.0978261 0.0978261 0.1956522), wk = 0.0034247 k( 120) = ( 0.0896739 0.0896739 0.1793478), wk = 0.0034247 k( 121) = ( 0.0815217 0.0815217 0.1630435), wk = 0.0034247 k( 122) = ( 0.0733696 0.0733696 0.1467391), wk = 0.0034247 k( 123) = ( 0.0652174 0.0652174 0.1304348), wk = 0.0034247 k( 124) = ( 0.0570652 0.0570652 0.1141304), wk = 0.0034247 k( 125) = ( 0.0489130 0.0489130 0.0978261), wk = 0.0034247 k( 126) = ( 0.0407609 0.0407609 0.0815217), wk = 0.0034247 k( 127) = ( 0.0326087 0.0326087 0.0652174), wk = 0.0034247 k( 128) = ( 0.0244565 0.0244565 0.0489130), wk = 0.0034247 k( 129) = ( 0.0163043 0.0163043 0.0326087), wk = 0.0034247 k( 130) = ( 0.0081522 0.0081522 0.0163043), wk = 0.0034247 k( 131) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034247 k( 132) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034247 k( 133) = ( 0.0131579 0.0131579 0.0131579), wk = 0.0034247 k( 134) = ( 0.0263158 0.0263158 0.0263158), wk = 0.0034247 k( 135) = ( 0.0394737 0.0394737 0.0394737), wk = 0.0034247 k( 136) = ( 0.0526316 0.0526316 0.0526316), wk = 0.0034247 k( 137) = ( 0.0657895 0.0657895 0.0657895), wk = 0.0034247 k( 138) = ( 0.0789474 0.0789474 0.0789474), wk = 0.0034247 k( 139) = ( 0.0921053 0.0921053 0.0921053), wk = 0.0034247 k( 140) = ( 0.1052632 0.1052632 0.1052632), wk = 0.0034247 k( 141) = ( 0.1184210 0.1184210 0.1184211), wk = 0.0034247 k( 142) = ( 0.1315790 0.1315790 0.1315790), wk = 0.0034247 k( 143) = ( 0.1447368 0.1447368 0.1447368), wk = 0.0034247 k( 144) = ( 0.1578947 0.1578947 0.1578947), wk = 0.0034247 k( 145) = ( 0.1710526 0.1710526 0.1710526), wk = 0.0034247 k( 146) = ( 0.1842105 0.1842105 0.1842105), wk = 0.0034247 k( 147) = ( 0.1973684 0.1973684 0.1973684), wk = 0.0034247 k( 148) = ( 0.2105263 0.2105263 0.2105263), wk = 0.0034247 k( 149) = ( 0.2236842 0.2236842 0.2236842), wk = 0.0034247 k( 150) = ( 0.2368421 0.2368421 0.2368421), wk = 0.0034247 k( 151) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0034247 k( 152) = ( 0.2631579 0.2631579 0.2631579), wk = 0.0034247 k( 153) = ( 0.2763158 0.2763158 0.2763158), wk = 0.0034247 k( 154) = ( 0.2894737 0.2894737 0.2894737), wk = 0.0034247 k( 155) = ( 0.3026316 0.3026316 0.3026316), wk = 0.0034247 k( 156) = ( 0.3157895 0.3157895 0.3157895), wk = 0.0034247 k( 157) = ( 0.3289474 0.3289474 0.3289474), wk = 0.0034247 k( 158) = ( 0.3421053 0.3421053 0.3421053), wk = 0.0034247 k( 159) = ( 0.3552632 0.3552632 0.3552632), wk = 0.0034247 k( 160) = ( 0.3684211 0.3684211 0.3684211), wk = 0.0034247 k( 161) = ( 0.3815789 0.3815790 0.3815790), wk = 0.0034247 k( 162) = ( 0.3947368 0.3947368 0.3947368), wk = 0.0034247 k( 163) = ( 0.4078947 0.4078947 0.4078947), wk = 0.0034247 k( 164) = ( 0.4210526 0.4210526 0.4210526), wk = 0.0034247 k( 165) = ( 0.4342105 0.4342105 0.4342105), wk = 0.0034247 k( 166) = ( 0.4473684 0.4473684 0.4473684), wk = 0.0034247 k( 167) = ( 0.4605263 0.4605263 0.4605263), wk = 0.0034247 k( 168) = ( 0.4736842 0.4736842 0.4736842), wk = 0.0034247 k( 169) = ( 0.4868421 0.4868421 0.4868421), wk = 0.0034247 k( 170) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034247 k( 171) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034247 k( 172) = ( 0.5046296 0.4907407 0.5046296), wk = 0.0034247 k( 173) = ( 0.5092593 0.4814815 0.5092593), wk = 0.0034247 k( 174) = ( 0.5138889 0.4722222 0.5138889), wk = 0.0034247 k( 175) = ( 0.5185185 0.4629630 0.5185185), wk = 0.0034247 k( 176) = ( 0.5231482 0.4537037 0.5231482), wk = 0.0034247 k( 177) = ( 0.5277778 0.4444444 0.5277778), wk = 0.0034247 k( 178) = ( 0.5324074 0.4351852 0.5324074), wk = 0.0034247 k( 179) = ( 0.5370370 0.4259259 0.5370370), wk = 0.0034247 k( 180) = ( 0.5416667 0.4166667 0.5416667), wk = 0.0034247 k( 181) = ( 0.5462963 0.4074074 0.5462963), wk = 0.0034247 k( 182) = ( 0.5509259 0.3981482 0.5509259), wk = 0.0034247 k( 183) = ( 0.5555556 0.3888889 0.5555556), wk = 0.0034247 k( 184) = ( 0.5601852 0.3796296 0.5601852), wk = 0.0034247 k( 185) = ( 0.5648148 0.3703704 0.5648148), wk = 0.0034247 k( 186) = ( 0.5694444 0.3611111 0.5694444), wk = 0.0034247 k( 187) = ( 0.5740741 0.3518519 0.5740741), wk = 0.0034247 k( 188) = ( 0.5787037 0.3425926 0.5787037), wk = 0.0034247 k( 189) = ( 0.5833333 0.3333333 0.5833333), wk = 0.0034247 k( 190) = ( 0.5879630 0.3240741 0.5879630), wk = 0.0034247 k( 191) = ( 0.5925926 0.3148148 0.5925926), wk = 0.0034247 k( 192) = ( 0.5972222 0.3055556 0.5972222), wk = 0.0034247 k( 193) = ( 0.6018518 0.2962963 0.6018519), wk = 0.0034247 k( 194) = ( 0.6064815 0.2870370 0.6064815), wk = 0.0034247 k( 195) = ( 0.6111111 0.2777778 0.6111111), wk = 0.0034247 k( 196) = ( 0.6157407 0.2685185 0.6157407), wk = 0.0034247 k( 197) = ( 0.6203704 0.2592593 0.6203704), wk = 0.0034247 k( 198) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0034247 k( 199) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0034247 k( 200) = ( 0.6171875 0.2500000 0.6328125), wk = 0.0034247 k( 201) = ( 0.6093750 0.2500000 0.6406250), wk = 0.0034247 k( 202) = ( 0.6015625 0.2500000 0.6484375), wk = 0.0034247 k( 203) = ( 0.5937500 0.2500000 0.6562500), wk = 0.0034247 k( 204) = ( 0.5859375 0.2500000 0.6640625), wk = 0.0034247 k( 205) = ( 0.5781250 0.2500000 0.6718750), wk = 0.0034247 k( 206) = ( 0.5703125 0.2500000 0.6796875), wk = 0.0034247 k( 207) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0034247 k( 208) = ( 0.5546875 0.2500000 0.6953125), wk = 0.0034247 k( 209) = ( 0.5468750 0.2500000 0.7031250), wk = 0.0034247 k( 210) = ( 0.5390625 0.2500000 0.7109375), wk = 0.0034247 k( 211) = ( 0.5312500 0.2500000 0.7187500), wk = 0.0034247 k( 212) = ( 0.5234375 0.2500000 0.7265625), wk = 0.0034247 k( 213) = ( 0.5156250 0.2500000 0.7343750), wk = 0.0034247 k( 214) = ( 0.5078125 0.2500000 0.7421875), wk = 0.0034247 k( 215) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0034247 k( 216) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0034247 k( 217) = ( 0.5000000 0.2580645 0.7419355), wk = 0.0034247 k( 218) = ( 0.5000000 0.2661290 0.7338710), wk = 0.0034247 k( 219) = ( 0.5000000 0.2741936 0.7258065), wk = 0.0034247 k( 220) = ( 0.5000000 0.2822581 0.7177419), wk = 0.0034247 k( 221) = ( 0.5000000 0.2903226 0.7096774), wk = 0.0034247 k( 222) = ( 0.5000000 0.2983871 0.7016129), wk = 0.0034247 k( 223) = ( 0.5000000 0.3064516 0.6935484), wk = 0.0034247 k( 224) = ( 0.5000000 0.3145161 0.6854839), wk = 0.0034247 k( 225) = ( 0.5000000 0.3225807 0.6774194), wk = 0.0034247 k( 226) = ( 0.5000000 0.3306452 0.6693548), wk = 0.0034247 k( 227) = ( 0.5000000 0.3387097 0.6612903), wk = 0.0034247 k( 228) = ( 0.5000000 0.3467742 0.6532258), wk = 0.0034247 k( 229) = ( 0.5000000 0.3548387 0.6451613), wk = 0.0034247 k( 230) = ( 0.5000000 0.3629032 0.6370968), wk = 0.0034247 k( 231) = ( 0.5000000 0.3709677 0.6290323), wk = 0.0034247 k( 232) = ( 0.5000000 0.3790323 0.6209677), wk = 0.0034247 k( 233) = ( 0.5000000 0.3870968 0.6129032), wk = 0.0034247 k( 234) = ( 0.5000000 0.3951613 0.6048387), wk = 0.0034247 k( 235) = ( 0.5000000 0.4032258 0.5967742), wk = 0.0034247 k( 236) = ( 0.5000000 0.4112903 0.5887097), wk = 0.0034247 k( 237) = ( 0.5000000 0.4193548 0.5806452), wk = 0.0034247 k( 238) = ( 0.5000000 0.4274193 0.5725807), wk = 0.0034247 k( 239) = ( 0.5000000 0.4354839 0.5645161), wk = 0.0034247 k( 240) = ( 0.5000000 0.4435484 0.5564516), wk = 0.0034247 k( 241) = ( 0.5000000 0.4516129 0.5483871), wk = 0.0034247 k( 242) = ( 0.5000000 0.4596774 0.5403226), wk = 0.0034247 k( 243) = ( 0.5000000 0.4677419 0.5322581), wk = 0.0034247 k( 244) = ( 0.5000000 0.4758065 0.5241936), wk = 0.0034247 k( 245) = ( 0.5000000 0.4838710 0.5161290), wk = 0.0034247 k( 246) = ( 0.5000000 0.4919355 0.5080645), wk = 0.0034247 k( 247) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034247 k( 248) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034247 k( 249) = ( 0.4953704 0.4953704 0.5092593), wk = 0.0034247 k( 250) = ( 0.4907407 0.4907407 0.5185185), wk = 0.0034247 k( 251) = ( 0.4861111 0.4861111 0.5277778), wk = 0.0034247 k( 252) = ( 0.4814815 0.4814815 0.5370370), wk = 0.0034247 k( 253) = ( 0.4768519 0.4768519 0.5462963), wk = 0.0034247 k( 254) = ( 0.4722222 0.4722222 0.5555556), wk = 0.0034247 k( 255) = ( 0.4675926 0.4675926 0.5648148), wk = 0.0034247 k( 256) = ( 0.4629630 0.4629630 0.5740741), wk = 0.0034247 k( 257) = ( 0.4583333 0.4583333 0.5833333), wk = 0.0034247 k( 258) = ( 0.4537037 0.4537037 0.5925926), wk = 0.0034247 k( 259) = ( 0.4490741 0.4490741 0.6018519), wk = 0.0034247 k( 260) = ( 0.4444444 0.4444444 0.6111111), wk = 0.0034247 k( 261) = ( 0.4398148 0.4398148 0.6203704), wk = 0.0034247 k( 262) = ( 0.4351852 0.4351852 0.6296296), wk = 0.0034247 k( 263) = ( 0.4305556 0.4305556 0.6388889), wk = 0.0034247 k( 264) = ( 0.4259259 0.4259259 0.6481482), wk = 0.0034247 k( 265) = ( 0.4212963 0.4212963 0.6574074), wk = 0.0034247 k( 266) = ( 0.4166667 0.4166667 0.6666667), wk = 0.0034247 k( 267) = ( 0.4120370 0.4120370 0.6759259), wk = 0.0034247 k( 268) = ( 0.4074074 0.4074074 0.6851852), wk = 0.0034247 k( 269) = ( 0.4027778 0.4027778 0.6944444), wk = 0.0034247 k( 270) = ( 0.3981481 0.3981482 0.7037037), wk = 0.0034247 k( 271) = ( 0.3935185 0.3935185 0.7129630), wk = 0.0034247 k( 272) = ( 0.3888889 0.3888889 0.7222222), wk = 0.0034247 k( 273) = ( 0.3842593 0.3842593 0.7314815), wk = 0.0034247 k( 274) = ( 0.3796296 0.3796296 0.7407407), wk = 0.0034247 k( 275) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0034247 k( 276) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0034247 k( 277) = ( 0.6171875 0.2343750 0.6171875), wk = 0.0034247 k( 278) = ( 0.6093750 0.2187500 0.6093750), wk = 0.0034247 k( 279) = ( 0.6015625 0.2031250 0.6015625), wk = 0.0034247 k( 280) = ( 0.5937500 0.1875000 0.5937500), wk = 0.0034247 k( 281) = ( 0.5859375 0.1718750 0.5859375), wk = 0.0034247 k( 282) = ( 0.5781250 0.1562500 0.5781250), wk = 0.0034247 k( 283) = ( 0.5703125 0.1406250 0.5703125), wk = 0.0034247 k( 284) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0034247 k( 285) = ( 0.5546875 0.1093750 0.5546875), wk = 0.0034247 k( 286) = ( 0.5468750 0.0937500 0.5468750), wk = 0.0034247 k( 287) = ( 0.5390625 0.0781250 0.5390625), wk = 0.0034247 k( 288) = ( 0.5312500 0.0625000 0.5312500), wk = 0.0034247 k( 289) = ( 0.5234375 0.0468750 0.5234375), wk = 0.0034247 k( 290) = ( 0.5156250 0.0312500 0.5156250), wk = 0.0034247 k( 291) = ( 0.5078125 0.0156250 0.5078125), wk = 0.0034247 k( 292) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0034247 Dense grid: 47591 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 27941 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 190, 42) NL pseudopotentials 0.17 Mb ( 95, 114) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1322) G-vector shells 0.00 Mb ( 364) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.49 Mb ( 190, 168) Each subspace H/S matrix 0.03 Mb ( 42, 42) Each matrix 0.15 Mb ( 114, 2, 42) Check: negative/imaginary core charge= -0.000003 0.000000 The potential is recalculated from file : ./Sr2FeH6.save/charge-density.dat Starting wfc are 62 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.8 secs Computing kpt #: 2 total cpu time spent up to now is 3.7 secs Computing kpt #: 3 total cpu time spent up to now is 4.7 secs Computing kpt #: 4 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 5.9 secs Computing kpt #: 5 total cpu time spent up to now is 6.9 secs Computing kpt #: 6 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 8.2 secs Computing kpt #: 7 total cpu time spent up to now is 8.8 secs Computing kpt #: 8 total cpu time spent up to now is 9.4 secs Computing kpt #: 9 total cpu time spent up to now is 9.9 secs Computing kpt #: 10 total cpu time spent up to now is 10.3 secs Computing kpt #: 11 total cpu time spent up to now is 10.7 secs Computing kpt #: 12 total cpu time spent up to now is 11.2 secs Computing kpt #: 13 total cpu time spent up to now is 11.5 secs Computing kpt #: 14 total cpu time spent up to now is 11.9 secs Computing kpt #: 15 total cpu time spent up to now is 12.2 secs Computing kpt #: 16 total cpu time spent up to now is 12.6 secs Computing kpt #: 17 total cpu time spent up to now is 13.0 secs Computing kpt #: 18 total cpu time spent up to now is 13.3 secs Computing kpt #: 19 total cpu time spent up to now is 13.7 secs Computing kpt #: 20 total cpu time spent up to now is 14.1 secs Computing kpt #: 21 total cpu time spent up to now is 14.7 secs Computing kpt #: 22 total cpu time spent up to now is 15.2 secs Computing kpt #: 23 total cpu time spent up to now is 15.8 secs Computing kpt #: 24 total cpu time spent up to now is 16.4 secs Computing kpt #: 25 total cpu time spent up to now is 17.0 secs Computing kpt #: 26 total cpu time spent up to now is 17.5 secs Computing kpt #: 27 total cpu time spent up to now is 17.9 secs Computing kpt #: 28 total cpu time spent up to now is 18.4 secs Computing kpt #: 29 total cpu time spent up to now is 18.9 secs Computing kpt #: 30 total cpu time spent up to now is 19.4 secs Computing kpt #: 31 total cpu time spent up to now is 19.8 secs Computing kpt #: 32 total cpu time spent up to now is 20.2 secs Computing kpt #: 33 total cpu time spent up to now is 20.6 secs Computing kpt #: 34 total cpu time spent up to now is 20.9 secs Computing kpt #: 35 total cpu time spent up to now is 21.3 secs Computing kpt #: 36 total cpu time spent up to now is 21.6 secs Computing kpt #: 37 total cpu time spent up to now is 22.0 secs Computing kpt #: 38 total cpu time spent up to now is 22.4 secs Computing kpt #: 39 total cpu time spent up to now is 22.7 secs Computing kpt #: 40 total cpu time spent up to now is 23.1 secs Computing kpt #: 41 total cpu time spent up to now is 23.4 secs Computing kpt #: 42 total cpu time spent up to now is 23.8 secs Computing kpt #: 43 total cpu time spent up to now is 24.2 secs Computing kpt #: 44 total cpu time spent up to now is 24.5 secs Computing kpt #: 45 total cpu time spent up to now is 24.9 secs Computing kpt #: 46 total cpu time spent up to now is 25.3 secs Computing kpt #: 47 total cpu time spent up to now is 25.6 secs Computing kpt #: 48 total cpu time spent up to now is 26.0 secs Computing kpt #: 49 total cpu time spent up to now is 26.4 secs Computing kpt #: 50 total cpu time spent up to now is 26.8 secs Computing kpt #: 51 total cpu time spent up to now is 27.2 secs Computing kpt #: 52 total cpu time spent up to now is 27.5 secs Computing kpt #: 53 total cpu time spent up to now is 27.9 secs Computing kpt #: 54 total cpu time spent up to now is 28.3 secs Computing kpt #: 55 total cpu time spent up to now is 28.7 secs Computing kpt #: 56 total cpu time spent up to now is 29.0 secs Computing kpt #: 57 total cpu time spent up to now is 29.4 secs Computing kpt #: 58 total cpu time spent up to now is 29.7 secs Computing kpt #: 59 total cpu time spent up to now is 30.1 secs Computing kpt #: 60 total cpu time spent up to now is 30.5 secs Computing kpt #: 61 total cpu time spent up to now is 30.8 secs Computing kpt #: 62 total cpu time spent up to now is 31.2 secs Computing kpt #: 63 total cpu time spent up to now is 31.5 secs Computing kpt #: 64 total cpu time spent up to now is 31.9 secs Computing kpt #: 65 total cpu time spent up to now is 32.2 secs Computing kpt #: 66 total cpu time spent up to now is 32.6 secs Computing kpt #: 67 total cpu time spent up to now is 32.9 secs Computing kpt #: 68 total cpu time spent up to now is 33.3 secs Computing kpt #: 69 total cpu time spent up to now is 33.6 secs Computing kpt #: 70 total cpu time spent up to now is 34.0 secs Computing kpt #: 71 total cpu time spent up to now is 34.3 secs Computing kpt #: 72 total cpu time spent up to now is 34.7 secs Computing kpt #: 73 total cpu time spent up to now is 35.0 secs Computing kpt #: 74 total cpu time spent up to now is 35.4 secs Computing kpt #: 75 total cpu time spent up to now is 35.8 secs Computing kpt #: 76 total cpu time spent up to now is 36.1 secs Computing kpt #: 77 total cpu time spent up to now is 36.5 secs Computing kpt #: 78 total cpu time spent up to now is 36.8 secs Computing kpt #: 79 total cpu time spent up to now is 37.2 secs Computing kpt #: 80 total cpu time spent up to now is 37.6 secs Computing kpt #: 81 total cpu time spent up to now is 38.0 secs Computing kpt #: 82 total cpu time spent up to now is 38.3 secs Computing kpt #: 83 total cpu time spent up to now is 38.7 secs Computing kpt #: 84 total cpu time spent up to now is 39.1 secs Computing kpt #: 85 total cpu time spent up to now is 39.5 secs Computing kpt #: 86 total cpu time spent up to now is 39.8 secs Computing kpt #: 87 total cpu time spent up to now is 40.2 secs Computing kpt #: 88 total cpu time spent up to now is 40.6 secs Computing kpt #: 89 total cpu time spent up to now is 41.0 secs Computing kpt #: 90 total cpu time spent up to now is 41.3 secs Computing kpt #: 91 total cpu time spent up to now is 41.7 secs Computing kpt #: 92 total cpu time spent up to now is 42.1 secs Computing kpt #: 93 total cpu time spent up to now is 42.5 secs Computing kpt #: 94 total cpu time spent up to now is 42.9 secs Computing kpt #: 95 total cpu time spent up to now is 43.2 secs Computing kpt #: 96 total cpu time spent up to now is 43.6 secs Computing kpt #: 97 total cpu time spent up to now is 44.0 secs Computing kpt #: 98 total cpu time spent up to now is 44.4 secs Computing kpt #: 99 total cpu time spent up to now is 44.8 secs Computing kpt #: 100 total cpu time spent up to now is 45.3 secs Computing kpt #: 101 total cpu time spent up to now is 45.7 secs Computing kpt #: 102 total cpu time spent up to now is 46.1 secs Computing kpt #: 103 total cpu time spent up to now is 46.6 secs Computing kpt #: 104 total cpu time spent up to now is 47.0 secs Computing kpt #: 105 total cpu time spent up to now is 47.4 secs Computing kpt #: 106 total cpu time spent up to now is 47.8 secs Computing kpt #: 107 total cpu time spent up to now is 48.3 secs Computing kpt #: 108 total cpu time spent up to now is 48.7 secs Computing kpt #: 109 total cpu time spent up to now is 49.2 secs Computing kpt #: 110 total cpu time spent up to now is 49.6 secs Computing kpt #: 111 total cpu time spent up to now is 50.1 secs Computing kpt #: 112 total cpu time spent up to now is 50.6 secs Computing kpt #: 113 total cpu time spent up to now is 51.0 secs Computing kpt #: 114 total cpu time spent up to now is 51.5 secs Computing kpt #: 115 total cpu time spent up to now is 51.9 secs Computing kpt #: 116 total cpu time spent up to now is 52.4 secs Computing kpt #: 117 total cpu time spent up to now is 52.8 secs Computing kpt #: 118 total cpu time spent up to now is 53.2 secs Computing kpt #: 119 total cpu time spent up to now is 53.7 secs Computing kpt #: 120 total cpu time spent up to now is 54.2 secs Computing kpt #: 121 total cpu time spent up to now is 54.7 secs Computing kpt #: 122 total cpu time spent up to now is 55.2 secs Computing kpt #: 123 total cpu time spent up to now is 55.7 secs Computing kpt #: 124 total cpu time spent up to now is 56.2 secs Computing kpt #: 125 total cpu time spent up to now is 56.7 secs Computing kpt #: 126 total cpu time spent up to now is 57.3 secs Computing kpt #: 127 total cpu time spent up to now is 58.0 secs Computing kpt #: 128 total cpu time spent up to now is 58.8 secs Computing kpt #: 129 total cpu time spent up to now is 59.8 secs Computing kpt #: 130 total cpu time spent up to now is 60.7 secs Computing kpt #: 131 total cpu time spent up to now is 61.5 secs Computing kpt #: 132 total cpu time spent up to now is 62.2 secs Computing kpt #: 133 total cpu time spent up to now is 63.1 secs Computing kpt #: 134 total cpu time spent up to now is 64.2 secs Computing kpt #: 135 total cpu time spent up to now is 65.1 secs Computing kpt #: 136 total cpu time spent up to now is 65.9 secs Computing kpt #: 137 total cpu time spent up to now is 66.5 secs Computing kpt #: 138 total cpu time spent up to now is 67.1 secs Computing kpt #: 139 total cpu time spent up to now is 67.6 secs Computing kpt #: 140 total cpu time spent up to now is 68.1 secs Computing kpt #: 141 total cpu time spent up to now is 68.6 secs Computing kpt #: 142 total cpu time spent up to now is 69.1 secs Computing kpt #: 143 total cpu time spent up to now is 69.5 secs Computing kpt #: 144 total cpu time spent up to now is 69.9 secs Computing kpt #: 145 total cpu time spent up to now is 70.4 secs Computing kpt #: 146 total cpu time spent up to now is 70.8 secs Computing kpt #: 147 total cpu time spent up to now is 71.3 secs Computing kpt #: 148 total cpu time spent up to now is 71.7 secs Computing kpt #: 149 total cpu time spent up to now is 72.1 secs Computing kpt #: 150 total cpu time spent up to now is 72.5 secs Computing kpt #: 151 total cpu time spent up to now is 72.9 secs Computing kpt #: 152 total cpu time spent up to now is 73.3 secs Computing kpt #: 153 total cpu time spent up to now is 73.7 secs Computing kpt #: 154 total cpu time spent up to now is 74.2 secs Computing kpt #: 155 total cpu time spent up to now is 74.6 secs Computing kpt #: 156 total cpu time spent up to now is 75.0 secs Computing kpt #: 157 total cpu time spent up to now is 75.4 secs Computing kpt #: 158 total cpu time spent up to now is 75.8 secs Computing kpt #: 159 total cpu time spent up to now is 76.2 secs Computing kpt #: 160 total cpu time spent up to now is 76.6 secs Computing kpt #: 161 total cpu time spent up to now is 76.9 secs Computing kpt #: 162 total cpu time spent up to now is 77.3 secs Computing kpt #: 163 total cpu time spent up to now is 77.7 secs Computing kpt #: 164 total cpu time spent up to now is 78.0 secs Computing kpt #: 165 total cpu time spent up to now is 78.4 secs Computing kpt #: 166 total cpu time spent up to now is 78.8 secs Computing kpt #: 167 total cpu time spent up to now is 79.1 secs Computing kpt #: 168 total cpu time spent up to now is 79.5 secs Computing kpt #: 169 total cpu time spent up to now is 79.8 secs Computing kpt #: 170 total cpu time spent up to now is 80.2 secs Computing kpt #: 171 total cpu time spent up to now is 80.5 secs Computing kpt #: 172 total cpu time spent up to now is 80.9 secs Computing kpt #: 173 total cpu time spent up to now is 81.2 secs Computing kpt #: 174 total cpu time spent up to now is 81.6 secs Computing kpt #: 175 total cpu time spent up to now is 82.0 secs Computing kpt #: 176 total cpu time spent up to now is 82.4 secs Computing kpt #: 177 total cpu time spent up to now is 82.8 secs Computing kpt #: 178 total cpu time spent up to now is 83.2 secs Computing kpt #: 179 total cpu time spent up to now is 83.6 secs Computing kpt #: 180 total cpu time spent up to now is 84.0 secs Computing kpt #: 181 total cpu time spent up to now is 84.3 secs Computing kpt #: 182 total cpu time spent up to now is 84.7 secs Computing kpt #: 183 total cpu time spent up to now is 85.1 secs Computing kpt #: 184 total cpu time spent up to now is 85.5 secs Computing kpt #: 185 total cpu time spent up to now is 85.9 secs Computing kpt #: 186 total cpu time spent up to now is 86.3 secs Computing kpt #: 187 total cpu time spent up to now is 86.7 secs Computing kpt #: 188 total cpu time spent up to now is 87.1 secs Computing kpt #: 189 total cpu time spent up to now is 87.4 secs Computing kpt #: 190 total cpu time spent up to now is 87.8 secs Computing kpt #: 191 total cpu time spent up to now is 88.2 secs Computing kpt #: 192 total cpu time spent up to now is 88.6 secs Computing kpt #: 193 total cpu time spent up to now is 89.0 secs Computing kpt #: 194 total cpu time spent up to now is 89.4 secs Computing kpt #: 195 total cpu time spent up to now is 89.8 secs Computing kpt #: 196 total cpu time spent up to now is 90.2 secs Computing kpt #: 197 total cpu time spent up to now is 90.5 secs Computing kpt #: 198 total cpu time spent up to now is 90.9 secs Computing kpt #: 199 total cpu time spent up to now is 91.3 secs Computing kpt #: 200 total cpu time spent up to now is 91.7 secs Computing kpt #: 201 total cpu time spent up to now is 92.1 secs Computing kpt #: 202 total cpu time spent up to now is 92.4 secs Computing kpt #: 203 total cpu time spent up to now is 92.8 secs Computing kpt #: 204 total cpu time spent up to now is 93.1 secs Computing kpt #: 205 total cpu time spent up to now is 93.5 secs Computing kpt #: 206 total cpu time spent up to now is 93.9 secs Computing kpt #: 207 total cpu time spent up to now is 95.0 secs Computing kpt #: 208 total cpu time spent up to now is 95.4 secs Computing kpt #: 209 total cpu time spent up to now is 95.7 secs Computing kpt #: 210 total cpu time spent up to now is 96.1 secs Computing kpt #: 211 total cpu time spent up to now is 96.4 secs Computing kpt #: 212 total cpu time spent up to now is 96.8 secs Computing kpt #: 213 total cpu time spent up to now is 97.1 secs Computing kpt #: 214 total cpu time spent up to now is 97.5 secs Computing kpt #: 215 total cpu time spent up to now is 97.8 secs Computing kpt #: 216 total cpu time spent up to now is 98.2 secs Computing kpt #: 217 total cpu time spent up to now is 98.5 secs Computing kpt #: 218 total cpu time spent up to now is 98.9 secs Computing kpt #: 219 total cpu time spent up to now is 99.2 secs Computing kpt #: 220 total cpu time spent up to now is 99.6 secs Computing kpt #: 221 total cpu time spent up to now is 99.9 secs Computing kpt #: 222 total cpu time spent up to now is 100.3 secs Computing kpt #: 223 total cpu time spent up to now is 100.6 secs Computing kpt #: 224 total cpu time spent up to now is 101.0 secs Computing kpt #: 225 total cpu time spent up to now is 101.3 secs Computing kpt #: 226 total cpu time spent up to now is 101.7 secs Computing kpt #: 227 total cpu time spent up to now is 102.0 secs Computing kpt #: 228 total cpu time spent up to now is 102.4 secs Computing kpt #: 229 total cpu time spent up to now is 102.8 secs Computing kpt #: 230 total cpu time spent up to now is 103.1 secs Computing kpt #: 231 total cpu time spent up to now is 103.5 secs Computing kpt #: 232 total cpu time spent up to now is 103.9 secs Computing kpt #: 233 total cpu time spent up to now is 104.2 secs Computing kpt #: 234 total cpu time spent up to now is 104.6 secs Computing kpt #: 235 total cpu time spent up to now is 105.0 secs Computing kpt #: 236 total cpu time spent up to now is 105.4 secs Computing kpt #: 237 total cpu time spent up to now is 105.8 secs Computing kpt #: 238 total cpu time spent up to now is 106.2 secs Computing kpt #: 239 total cpu time spent up to now is 106.6 secs Computing kpt #: 240 total cpu time spent up to now is 107.0 secs Computing kpt #: 241 total cpu time spent up to now is 107.4 secs Computing kpt #: 242 total cpu time spent up to now is 107.7 secs Computing kpt #: 243 total cpu time spent up to now is 108.1 secs Computing kpt #: 244 total cpu time spent up to now is 108.5 secs Computing kpt #: 245 total cpu time spent up to now is 108.9 secs Computing kpt #: 246 total cpu time spent up to now is 109.2 secs Computing kpt #: 247 total cpu time spent up to now is 109.6 secs Computing kpt #: 248 total cpu time spent up to now is 109.9 secs Computing kpt #: 249 total cpu time spent up to now is 110.3 secs Computing kpt #: 250 total cpu time spent up to now is 110.7 secs Computing kpt #: 251 total cpu time spent up to now is 111.1 secs Computing kpt #: 252 total cpu time spent up to now is 111.4 secs Computing kpt #: 253 total cpu time spent up to now is 111.8 secs Computing kpt #: 254 total cpu time spent up to now is 112.2 secs Computing kpt #: 255 total cpu time spent up to now is 112.6 secs Computing kpt #: 256 total cpu time spent up to now is 113.0 secs Computing kpt #: 257 total cpu time spent up to now is 113.4 secs Computing kpt #: 258 total cpu time spent up to now is 113.8 secs Computing kpt #: 259 total cpu time spent up to now is 114.2 secs Computing kpt #: 260 total cpu time spent up to now is 114.6 secs Computing kpt #: 261 total cpu time spent up to now is 115.0 secs Computing kpt #: 262 total cpu time spent up to now is 115.4 secs Computing kpt #: 263 total cpu time spent up to now is 115.8 secs Computing kpt #: 264 total cpu time spent up to now is 116.1 secs Computing kpt #: 265 total cpu time spent up to now is 116.5 secs Computing kpt #: 266 total cpu time spent up to now is 116.9 secs Computing kpt #: 267 total cpu time spent up to now is 117.3 secs Computing kpt #: 268 total cpu time spent up to now is 117.7 secs Computing kpt #: 269 total cpu time spent up to now is 118.1 secs Computing kpt #: 270 total cpu time spent up to now is 118.4 secs Computing kpt #: 271 total cpu time spent up to now is 118.8 secs Computing kpt #: 272 total cpu time spent up to now is 119.2 secs Computing kpt #: 273 total cpu time spent up to now is 119.6 secs Computing kpt #: 274 total cpu time spent up to now is 120.0 secs Computing kpt #: 275 total cpu time spent up to now is 120.4 secs Computing kpt #: 276 total cpu time spent up to now is 120.7 secs Computing kpt #: 277 total cpu time spent up to now is 121.1 secs Computing kpt #: 278 total cpu time spent up to now is 121.5 secs Computing kpt #: 279 total cpu time spent up to now is 121.9 secs Computing kpt #: 280 total cpu time spent up to now is 122.3 secs Computing kpt #: 281 total cpu time spent up to now is 122.6 secs Computing kpt #: 282 total cpu time spent up to now is 123.0 secs Computing kpt #: 283 total cpu time spent up to now is 123.4 secs Computing kpt #: 284 total cpu time spent up to now is 123.8 secs Computing kpt #: 285 total cpu time spent up to now is 124.2 secs Computing kpt #: 286 total cpu time spent up to now is 124.6 secs Computing kpt #: 287 total cpu time spent up to now is 124.9 secs Computing kpt #: 288 total cpu time spent up to now is 125.3 secs Computing kpt #: 289 total cpu time spent up to now is 125.7 secs Computing kpt #: 290 total cpu time spent up to now is 126.1 secs Computing kpt #: 291 total cpu time spent up to now is 126.5 secs Computing kpt #: 292 total cpu time spent up to now is 126.8 secs ethr = 2.94E-08, avg # of iterations = 23.1 total cpu time spent up to now is 126.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3479 PWs) bands (ev): -27.3392 -27.3392 -27.2273 -27.2273 -10.3185 -10.3185 -9.9913 -9.9913 -9.2158 -9.2158 -9.2158 -9.2158 -8.8344 -8.8344 -8.8344 -8.8344 -0.1741 -0.1741 3.5459 3.5459 3.5765 3.5765 3.5765 3.5765 3.5862 3.5862 3.5862 3.5862 6.8664 6.8664 6.8664 6.8664 6.9125 6.9125 9.3479 9.3479 9.3479 9.3479 10.8699 10.8699 14.0081 14.0081 k = 0.0116-0.0067 0.0095 ( 3479 PWs) bands (ev): -27.3391 -27.3391 -27.2274 -27.2274 -10.3184 -10.3184 -9.9915 -9.9915 -9.2159 -9.2159 -9.2154 -9.2154 -8.8350 -8.8350 -8.8343 -8.8343 -0.1723 -0.1723 3.5413 3.5413 3.5655 3.5655 3.5776 3.5776 3.5868 3.5868 3.6017 3.6017 6.8661 6.8661 6.8663 6.8663 6.9123 6.9123 9.3474 9.3474 9.3481 9.3481 10.8737 10.8737 14.0005 14.0005 k = 0.0233-0.0134 0.0190 ( 3479 PWs) bands (ev): -27.3390 -27.3390 -27.2275 -27.2275 -10.3181 -10.3181 -9.9922 -9.9922 -9.2164 -9.2164 -9.2143 -9.2143 -8.8368 -8.8368 -8.8341 -8.8341 -0.1668 -0.1668 3.5243 3.5243 3.5628 3.5628 3.5809 3.5809 3.5886 3.5886 3.6211 3.6211 6.8652 6.8652 6.8661 6.8661 6.9118 6.9118 9.3460 9.3460 9.3487 9.3487 10.8850 10.8850 13.9759 13.9759 k = 0.0349-0.0201 0.0285 ( 3487 PWs) bands (ev): -27.3387 -27.3387 -27.2278 -27.2278 -10.3176 -10.3176 -9.9932 -9.9932 -9.2171 -9.2171 -9.2125 -9.2125 -8.8398 -8.8398 -8.8338 -8.8338 -0.1578 -0.1578 3.5007 3.5007 3.5671 3.5671 3.5864 3.5864 3.5915 3.5915 3.6397 3.6397 6.8636 6.8636 6.8656 6.8656 6.9110 6.9110 9.3434 9.3434 9.3498 9.3498 10.9039 10.9039 13.9314 13.9315 k = 0.0465-0.0269 0.0380 ( 3495 PWs) bands (ev): -27.3384 -27.3384 -27.2281 -27.2281 -10.3169 -10.3169 -9.9947 -9.9947 -9.2182 -9.2182 -9.2100 -9.2100 -8.8439 -8.8439 -8.8333 -8.8333 -0.1452 -0.1452 3.4747 3.4747 3.5747 3.5747 3.5940 3.5940 3.5957 3.5957 3.6572 3.6572 6.8614 6.8614 6.8650 6.8650 6.9098 6.9098 9.3396 9.3396 9.3512 9.3512 10.9304 10.9304 13.8377 13.8378 k = 0.0581-0.0336 0.0475 ( 3495 PWs) bands (ev): -27.3379 -27.3379 -27.2285 -27.2285 -10.3161 -10.3161 -9.9967 -9.9967 -9.2195 -9.2195 -9.2068 -9.2068 -8.8491 -8.8491 -8.8327 -8.8327 -0.1290 -0.1290 3.4471 3.4471 3.5849 3.5849 3.6009 3.6009 3.6038 3.6038 3.6736 3.6736 6.8584 6.8584 6.8643 6.8643 6.9084 6.9084 9.3343 9.3343 9.3532 9.3532 10.9644 10.9644 13.7394 13.7395 k = 0.0698-0.0403 0.0570 ( 3495 PWs) bands (ev): -27.3373 -27.3373 -27.2290 -27.2290 -10.3151 -10.3151 -9.9991 -9.9991 -9.2211 -9.2211 -9.2029 -9.2029 -8.8554 -8.8554 -8.8320 -8.8320 -0.1094 -0.1094 3.4183 3.4183 3.5974 3.5974 3.6073 3.6073 3.6157 3.6157 3.6886 3.6886 6.8547 6.8547 6.8635 6.8635 6.9069 6.9069 9.3271 9.3271 9.3555 9.3555 11.0059 11.0059 13.6301 13.6301 k = 0.0814-0.0470 0.0665 ( 3495 PWs) bands (ev): -27.3367 -27.3367 -27.2296 -27.2296 -10.3140 -10.3140 -10.0019 -10.0019 -9.2230 -9.2230 -9.1983 -9.1983 -8.8626 -8.8626 -8.8311 -8.8311 -0.0863 -0.0863 3.3884 3.3884 3.6121 3.6121 3.6148 3.6148 3.6296 3.6296 3.7024 3.7024 6.8501 6.8501 6.8625 6.8625 6.9052 6.9052 9.3176 9.3176 9.3583 9.3583 11.0550 11.0550 13.4894 13.4894 k = 0.0930-0.0537 0.0760 ( 3499 PWs) bands (ev): -27.3359 -27.3359 -27.2303 -27.2303 -10.3128 -10.3128 -10.0051 -10.0051 -9.2252 -9.2252 -9.1929 -9.1929 -8.8708 -8.8708 -8.8302 -8.8302 -0.0599 -0.0599 3.3574 3.3574 3.6233 3.6233 3.6290 3.6290 3.6455 3.6455 3.7147 3.7147 6.8447 6.8447 6.8614 6.8614 6.9034 6.9034 9.3056 9.3056 9.3616 9.3616 11.1116 11.1116 13.3388 13.3388 k = 0.1047-0.0604 0.0854 ( 3511 PWs) bands (ev): -27.3351 -27.3351 -27.2310 -27.2310 -10.3114 -10.3114 -10.0088 -10.0088 -9.2276 -9.2276 -9.1870 -9.1870 -8.8798 -8.8798 -8.8291 -8.8291 -0.0302 -0.0302 3.3255 3.3255 3.6329 3.6329 3.6479 3.6479 3.6634 3.6634 3.7256 3.7256 6.8384 6.8384 6.8600 6.8600 6.9015 6.9015 9.2907 9.2907 9.3654 9.3654 11.1756 11.1756 13.1822 13.1822 k = 0.1163-0.0671 0.0949 ( 3511 PWs) bands (ev): -27.3342 -27.3342 -27.2319 -27.2319 -10.3100 -10.3100 -10.0130 -10.0130 -9.2302 -9.2302 -9.1803 -9.1803 -8.8896 -8.8896 -8.8279 -8.8279 0.0026 0.0026 3.2929 3.2929 3.6435 3.6435 3.6686 3.6686 3.6831 3.6831 3.7353 3.7353 6.8312 6.8312 6.8585 6.8585 6.8995 6.8995 9.2726 9.2726 9.3696 9.3696 11.2469 11.2469 13.0223 13.0223 k = 0.1279-0.0738 0.1044 ( 3511 PWs) bands (ev): -27.3332 -27.3332 -27.2328 -27.2328 -10.3085 -10.3085 -10.0175 -10.0175 -9.2331 -9.2331 -9.1730 -9.1730 -8.9000 -8.9000 -8.8266 -8.8266 0.0386 0.0386 3.2596 3.2596 3.6552 3.6552 3.6911 3.6911 3.7046 3.7046 3.7437 3.7437 6.8229 6.8229 6.8569 6.8569 6.8976 6.8976 9.2511 9.2511 9.3744 9.3744 11.3254 11.3254 12.8611 12.8611 k = 0.1395-0.0806 0.1139 ( 3495 PWs) bands (ev): -27.3321 -27.3321 -27.2337 -27.2337 -10.3069 -10.3069 -10.0226 -10.0226 -9.2362 -9.2362 -9.1650 -9.1650 -8.9110 -8.9110 -8.8252 -8.8252 0.0775 0.0775 3.2259 3.2259 3.6678 3.6678 3.7145 3.7145 3.7279 3.7279 3.7512 3.7512 6.8138 6.8138 6.8552 6.8552 6.8957 6.8957 9.2259 9.2259 9.3797 9.3797 11.4110 11.4110 12.7000 12.7000 k = 0.1512-0.0873 0.1234 ( 3495 PWs) bands (ev): -27.3310 -27.3310 -27.2348 -27.2348 -10.3054 -10.3054 -10.0280 -10.0280 -9.2394 -9.2394 -9.1564 -9.1564 -8.9225 -8.9225 -8.8237 -8.8237 0.1193 0.1193 3.1918 3.1918 3.6812 3.6812 3.7365 3.7365 3.7527 3.7527 3.7603 3.7603 6.8036 6.8036 6.8533 6.8533 6.8937 6.8937 9.1969 9.1969 9.3855 9.3855 11.5035 11.5035 12.5401 12.5401 k = 0.1628-0.0940 0.1329 ( 3503 PWs) bands (ev): -27.3298 -27.3298 -27.2358 -27.2358 -10.3038 -10.3038 -10.0339 -10.0339 -9.2428 -9.2428 -9.1473 -9.1473 -8.9343 -8.9343 -8.8221 -8.8221 0.1638 0.1638 3.1574 3.1574 3.6952 3.6952 3.7487 3.7487 3.7788 3.7788 3.7790 3.7790 6.7924 6.7924 6.8513 6.8513 6.8916 6.8916 9.1640 9.1640 9.3919 9.3919 11.6026 11.6026 12.3824 12.3824 k = 0.1744-0.1007 0.1424 ( 3507 PWs) bands (ev): -27.3285 -27.3285 -27.2370 -27.2370 -10.3022 -10.3022 -10.0402 -10.0402 -9.2464 -9.2464 -9.1376 -9.1376 -8.9464 -8.9464 -8.8205 -8.8205 0.2109 0.2109 3.1229 3.1229 3.7102 3.7102 3.7520 3.7520 3.8057 3.8057 3.8067 3.8067 6.7802 6.7802 6.8491 6.8491 6.8896 6.8896 9.1274 9.1274 9.3989 9.3989 11.7081 11.7081 12.2274 12.2274 k = 0.1860-0.1074 0.1519 ( 3499 PWs) bands (ev): -27.3272 -27.3272 -27.2381 -27.2381 -10.3007 -10.3007 -10.0469 -10.0469 -9.2501 -9.2501 -9.1273 -9.1273 -8.9587 -8.9587 -8.8188 -8.8188 0.2605 0.2605 3.0886 3.0886 3.7259 3.7259 3.7515 3.7515 3.8357 3.8357 3.8359 3.8359 6.7671 6.7671 6.8468 6.8468 6.8875 6.8875 9.0872 9.0872 9.4065 9.4065 11.8199 11.8199 12.0758 12.0758 k = 0.1977-0.1141 0.1614 ( 3495 PWs) bands (ev): -27.3259 -27.3259 -27.2393 -27.2393 -10.2992 -10.2992 -10.0540 -10.0540 -9.2539 -9.2539 -9.1166 -9.1166 -8.9711 -8.9711 -8.8170 -8.8170 0.3124 0.3124 3.0545 3.0545 3.7422 3.7422 3.7484 3.7484 3.8659 3.8659 3.8678 3.8678 6.7531 6.7531 6.8443 6.8443 6.8854 6.8854 9.0438 9.0438 9.4147 9.4147 11.9281 11.9281 11.9375 11.9375 k = 0.2093-0.1208 0.1709 ( 3503 PWs) bands (ev): -27.3245 -27.3245 -27.2406 -27.2406 -10.2978 -10.2978 -10.0615 -10.0615 -9.2578 -9.2578 -9.1055 -9.1055 -8.9835 -8.9835 -8.8152 -8.8152 0.3665 0.3665 3.0206 3.0206 3.7428 3.7428 3.7590 3.7590 3.8970 3.8970 3.9011 3.9011 6.7382 6.7382 6.8417 6.8417 6.8832 6.8832 8.9972 8.9972 9.4236 9.4236 11.7847 11.7847 12.0607 12.0607 k = 0.2209-0.1276 0.1804 ( 3495 PWs) bands (ev): -27.3231 -27.3231 -27.2419 -27.2419 -10.2965 -10.2965 -10.0693 -10.0693 -9.2618 -9.2618 -9.0940 -9.0940 -8.9958 -8.9958 -8.8134 -8.8134 0.4225 0.4225 2.9875 2.9875 3.7347 3.7347 3.7764 3.7764 3.9291 3.9291 3.9354 3.9354 6.7225 6.7225 6.8391 6.8391 6.8811 6.8811 8.9483 8.9483 9.4331 9.4331 11.6459 11.6459 12.1885 12.1885 k = 0.2326-0.1343 0.1899 ( 3503 PWs) bands (ev): -27.3216 -27.3216 -27.2431 -27.2431 -10.2952 -10.2952 -10.0774 -10.0774 -9.2658 -9.2658 -9.0822 -9.0822 -9.0079 -9.0079 -8.8115 -8.8115 0.4805 0.4805 2.9549 2.9549 3.7241 3.7241 3.7941 3.7941 3.9618 3.9618 3.9705 3.9705 6.7058 6.7058 6.8362 6.8362 6.8788 6.8788 8.8972 8.8972 9.4434 9.4434 11.5121 11.5121 12.2404 12.2404 k = 0.2442-0.1410 0.1994 ( 3511 PWs) bands (ev): -27.3202 -27.3202 -27.2444 -27.2444 -10.2941 -10.2941 -10.0857 -10.0857 -9.2699 -9.2699 -9.0701 -9.0701 -9.0198 -9.0198 -8.8096 -8.8096 0.5401 0.5401 2.9231 2.9231 3.7108 3.7108 3.8121 3.8121 3.9951 3.9951 4.0063 4.0063 6.6885 6.6885 6.8333 6.8333 6.8765 6.8765 8.8446 8.8446 9.4544 9.4544 11.3834 11.3834 12.1592 12.1592 k = 0.2558-0.1477 0.2089 ( 3511 PWs) bands (ev): -27.3187 -27.3187 -27.2457 -27.2457 -10.2930 -10.2930 -10.0943 -10.0943 -9.2739 -9.2739 -9.0578 -9.0578 -9.0314 -9.0314 -8.8078 -8.8078 0.6013 0.6013 2.8924 2.8924 3.6948 3.6948 3.8304 3.8304 4.0288 4.0288 4.0426 4.0426 6.6705 6.6705 6.8302 6.8302 6.8742 6.8742 8.7910 8.7910 9.4661 9.4661 11.2601 11.2601 12.0799 12.0799 k = 0.2674-0.1544 0.2184 ( 3503 PWs) bands (ev): -27.3173 -27.3173 -27.2470 -27.2470 -10.2920 -10.2920 -10.1031 -10.1031 -9.2780 -9.2780 -9.0453 -9.0453 -9.0426 -9.0426 -8.8059 -8.8059 0.6637 0.6637 2.8629 2.8629 3.6760 3.6760 3.8488 3.8488 4.0628 4.0628 4.0792 4.0792 6.6519 6.6519 6.8271 6.8271 6.8719 6.8719 8.7368 8.7368 9.4786 9.4786 11.1424 11.1424 12.0035 12.0035 k = 0.2791-0.1611 0.2279 ( 3495 PWs) bands (ev): -27.3159 -27.3159 -27.2483 -27.2483 -10.2911 -10.2911 -10.1119 -10.1119 -9.2820 -9.2820 -9.0534 -9.0534 -9.0328 -9.0328 -8.8040 -8.8040 0.7272 0.7272 2.8347 2.8347 3.6544 3.6544 3.8672 3.8672 4.0968 4.0968 4.1159 4.1159 6.6328 6.6328 6.8240 6.8240 6.8695 6.8695 8.6826 8.6826 9.4919 9.4919 11.0305 11.0305 11.9304 11.9305 k = 0.2907-0.1678 0.2374 ( 3495 PWs) bands (ev): -27.3144 -27.3144 -27.2495 -27.2495 -10.2904 -10.2904 -10.1209 -10.1209 -9.2859 -9.2859 -9.0637 -9.0637 -9.0203 -9.0203 -8.8022 -8.8022 0.7916 0.7916 2.8079 2.8079 3.6300 3.6300 3.8856 3.8856 4.1306 4.1306 4.1525 4.1525 6.6133 6.6133 6.8207 6.8207 6.8671 6.8671 8.6288 8.6288 9.5060 9.5060 10.9243 10.9243 11.8607 11.8607 k = 0.3023-0.1745 0.2468 ( 3491 PWs) bands (ev): -27.3131 -27.3131 -27.2508 -27.2508 -10.2897 -10.2897 -10.1299 -10.1299 -9.2897 -9.2897 -9.0736 -9.0736 -9.0079 -9.0079 -8.8003 -8.8003 0.8566 0.8566 2.7829 2.7829 3.6026 3.6026 3.9037 3.9037 4.1642 4.1642 4.1888 4.1888 6.5936 6.5936 6.8173 6.8173 6.8647 6.8647 8.5760 8.5760 9.5210 9.5210 10.8241 10.8241 11.7943 11.7943 k = 0.3140-0.1813 0.2563 ( 3491 PWs) bands (ev): -27.3117 -27.3117 -27.2520 -27.2520 -10.2891 -10.2891 -10.1388 -10.1388 -9.2935 -9.2935 -9.0829 -9.0829 -8.9957 -8.9957 -8.7986 -8.7986 0.9219 0.9219 2.7597 2.7597 3.5724 3.5724 3.9216 3.9216 4.1972 4.1972 4.2246 4.2246 6.5737 6.5737 6.8140 6.8140 6.8622 6.8622 8.5246 8.5246 9.5367 9.5367 10.7298 10.7298 11.7314 11.7314 k = 0.3256-0.1880 0.2658 ( 3467 PWs) bands (ev): -27.3104 -27.3104 -27.2531 -27.2531 -10.2886 -10.2886 -10.1475 -10.1475 -9.2971 -9.2971 -9.0917 -9.0917 -8.9836 -8.9836 -8.7969 -8.7969 0.9873 0.9873 2.7385 2.7385 3.5394 3.5394 3.9393 3.9393 4.2296 4.2296 4.2597 4.2597 6.5538 6.5538 6.8107 6.8107 6.8600 6.8600 8.4748 8.4748 9.5531 9.5531 10.6415 10.6415 11.6721 11.6721 k = 0.3372-0.1947 0.2753 ( 3463 PWs) bands (ev): -27.3091 -27.3091 -27.2542 -27.2542 -10.2882 -10.2882 -10.1562 -10.1562 -9.3006 -9.3006 -9.0999 -9.0999 -8.9720 -8.9720 -8.7952 -8.7952 1.0523 1.0523 2.7196 2.7196 3.5037 3.5037 3.9563 3.9563 4.2610 4.2610 4.2938 4.2938 6.5341 6.5341 6.8073 6.8073 6.8576 6.8576 8.4272 8.4272 9.5704 9.5704 10.5593 10.5593 11.6163 11.6163 k = 0.3488-0.2014 0.2848 ( 3475 PWs) bands (ev): -27.3079 -27.3079 -27.2553 -27.2553 -10.2879 -10.2879 -10.1645 -10.1645 -9.3039 -9.3039 -9.1075 -9.1075 -8.9607 -8.9607 -8.7936 -8.7936 1.1167 1.1167 2.7030 2.7030 3.4653 3.4653 3.9727 3.9727 4.2913 4.2913 4.3268 4.3268 6.5146 6.5146 6.8039 6.8039 6.8551 6.8551 8.3819 8.3819 9.5882 9.5882 10.4830 10.4830 11.5426 11.5426 k = 0.3605-0.2081 0.2943 ( 3483 PWs) bands (ev): -27.3068 -27.3068 -27.2563 -27.2563 -10.2877 -10.2877 -10.1726 -10.1726 -9.3071 -9.3071 -9.1146 -9.1146 -8.9499 -8.9499 -8.7921 -8.7921 1.1799 1.1799 2.6892 2.6892 3.4245 3.4245 3.9884 3.9884 4.3204 4.3204 4.3584 4.3584 6.4957 6.4957 6.8006 6.8006 6.8528 6.8528 8.3392 8.3392 9.6067 9.6067 10.4128 10.4128 11.4572 11.4572 k = 0.3721-0.2148 0.3038 ( 3475 PWs) bands (ev): -27.3057 -27.3057 -27.2573 -27.2573 -10.2875 -10.2875 -10.1803 -10.1803 -9.3101 -9.3101 -9.1211 -9.1211 -8.9396 -8.9396 -8.7907 -8.7907 1.2416 1.2416 2.6784 2.6784 3.3815 3.3815 4.0033 4.0033 4.3480 4.3480 4.3885 4.3885 6.4775 6.4775 6.7974 6.7974 6.8506 6.8506 8.2995 8.2995 9.6257 9.6257 10.3484 10.3484 11.3756 11.3756 k = 0.3837-0.2215 0.3133 ( 3475 PWs) bands (ev): -27.3047 -27.3047 -27.2582 -27.2582 -10.2873 -10.2873 -10.1875 -10.1875 -9.3128 -9.3128 -9.1270 -9.1270 -8.9299 -8.9299 -8.7894 -8.7894 1.3011 1.3011 2.6709 2.6709 3.3364 3.3364 4.0174 4.0174 4.3739 4.3739 4.4167 4.4167 6.4601 6.4601 6.7944 6.7944 6.8484 6.8484 8.2628 8.2628 9.6450 9.6450 10.2900 10.2900 11.2984 11.2984 k = 0.3953-0.2283 0.3228 ( 3463 PWs) bands (ev): -27.3037 -27.3037 -27.2590 -27.2590 -10.2872 -10.2872 -10.1943 -10.1943 -9.3154 -9.3154 -9.1323 -9.1323 -8.9210 -8.9210 -8.7882 -8.7882 1.3579 1.3579 2.6670 2.6670 3.2897 3.2897 4.0305 4.0305 4.3980 4.3980 4.4431 4.4431 6.4437 6.4437 6.7915 6.7915 6.8464 6.8464 8.2293 8.2293 9.6644 9.6644 10.2374 10.2374 11.2260 11.2260 k = 0.4070-0.2350 0.3323 ( 3463 PWs) bands (ev): -27.3029 -27.3029 -27.2597 -27.2597 -10.2872 -10.2872 -10.2005 -10.2005 -9.3177 -9.3177 -9.1370 -9.1370 -8.9128 -8.9128 -8.7871 -8.7871 1.4114 1.4114 2.6669 2.6669 3.2416 3.2416 4.0424 4.0424 4.4201 4.4201 4.4672 4.4672 6.4286 6.4286 6.7887 6.7887 6.8445 6.8445 8.1991 8.1991 9.6836 9.6836 10.1905 10.1905 11.1588 11.1588 k = 0.4186-0.2417 0.3418 ( 3475 PWs) bands (ev): -27.3021 -27.3021 -27.2604 -27.2604 -10.2872 -10.2872 -10.2061 -10.2061 -9.3198 -9.3198 -9.1411 -9.1411 -8.9054 -8.9054 -8.7861 -8.7861 1.4608 1.4608 2.6709 2.6709 3.1926 3.1926 4.0530 4.0530 4.4400 4.4400 4.4889 4.4889 6.4147 6.4147 6.7862 6.7862 6.8428 6.8428 8.1723 8.1723 9.7023 9.7023 10.1494 10.1494 11.0974 11.0974 k = 0.4302-0.2484 0.3513 ( 3475 PWs) bands (ev): -27.3015 -27.3015 -27.2610 -27.2610 -10.2872 -10.2872 -10.2110 -10.2110 -9.3216 -9.3216 -9.1447 -9.1447 -8.8989 -8.8989 -8.7852 -8.7852 1.5054 1.5054 2.6794 2.6794 3.1434 3.1434 4.0625 4.0625 4.4575 4.4575 4.5081 4.5081 6.4023 6.4023 6.7839 6.7839 6.8412 6.8412 8.1489 8.1489 9.7202 9.7202 10.1138 10.1138 11.0423 11.0423 k = 0.4419-0.2551 0.3608 ( 3463 PWs) bands (ev): -27.3009 -27.3009 -27.2615 -27.2615 -10.2872 -10.2872 -10.2153 -10.2153 -9.3231 -9.3231 -9.1477 -9.1477 -8.8933 -8.8933 -8.7845 -8.7845 1.5447 1.5447 2.6923 2.6923 3.0945 3.0945 4.0707 4.0707 4.4727 4.4727 4.5247 4.5247 6.3917 6.3917 6.7820 6.7820 6.8400 6.8400 8.1291 8.1291 9.7367 9.7367 10.0838 10.0838 10.9942 10.9942 k = 0.4535-0.2618 0.3703 ( 3455 PWs) bands (ev): -27.3004 -27.3004 -27.2619 -27.2619 -10.2872 -10.2872 -10.2188 -10.2188 -9.3244 -9.3244 -9.1502 -9.1502 -8.8886 -8.8886 -8.7838 -8.7838 1.5778 1.5778 2.7095 2.7095 3.0467 3.0467 4.0775 4.0775 4.4852 4.4852 4.5385 4.5385 6.3828 6.3828 6.7804 6.7804 6.8389 6.8389 8.1129 8.1129 9.7513 9.7513 10.0594 10.0594 10.9536 10.9536 k = 0.4651-0.2685 0.3798 ( 3466 PWs) bands (ev): -27.3001 -27.3001 -27.2622 -27.2622 -10.2872 -10.2872 -10.2216 -10.2216 -9.3254 -9.3254 -9.1521 -9.1521 -8.8850 -8.8850 -8.7834 -8.7834 1.6041 1.6041 2.7304 2.7304 3.0013 3.0013 4.0828 4.0828 4.4950 4.4950 4.5492 4.5492 6.3757 6.3757 6.7790 6.7790 6.8379 6.8379 8.1002 8.1002 9.7635 9.7635 10.0403 10.0403 10.9211 10.9211 k = 0.4767-0.2752 0.3893 ( 3474 PWs) bands (ev): -27.2998 -27.2998 -27.2625 -27.2625 -10.2872 -10.2872 -10.2236 -10.2236 -9.3261 -9.3261 -9.1534 -9.1534 -8.8824 -8.8824 -8.7830 -8.7830 1.6233 1.6233 2.7533 2.7533 2.9605 2.9605 4.0866 4.0866 4.5021 4.5021 4.5570 4.5570 6.3706 6.3706 6.7780 6.7780 6.8372 6.8372 8.0911 8.0911 9.7726 9.7726 10.0268 10.0268 10.8974 10.8974 k = 0.4884-0.2820 0.3988 ( 3490 PWs) bands (ev): -27.2996 -27.2996 -27.2626 -27.2626 -10.2872 -10.2872 -10.2248 -10.2248 -9.3265 -9.3265 -9.1543 -9.1543 -8.8808 -8.8808 -8.7828 -8.7828 1.6349 1.6349 2.7742 2.7742 2.9287 2.9287 4.0889 4.0889 4.5064 4.5064 4.5617 4.5617 6.3676 6.3676 6.7774 6.7774 6.8367 6.8367 8.0856 8.0856 9.7784 9.7784 10.0186 10.0186 10.8829 10.8829 k = 0.5000-0.2887 0.4082 ( 3490 PWs) bands (ev): -27.2996 -27.2996 -27.2627 -27.2627 -10.2872 -10.2872 -10.2253 -10.2253 -9.3267 -9.3267 -9.1545 -9.1545 -8.8803 -8.8803 -8.7827 -8.7827 1.6388 1.6388 2.7837 2.7837 2.9156 2.9156 4.0897 4.0897 4.5078 4.5078 4.5632 4.5632 6.3665 6.3665 6.7772 6.7772 6.8366 6.8366 8.0838 8.0838 9.7803 9.7803 10.0159 10.0159 10.8781 10.8781 k = 0.5000-0.2887 0.4082 ( 3490 PWs) bands (ev): -27.2996 -27.2996 -27.2627 -27.2627 -10.2872 -10.2872 -10.2253 -10.2253 -9.3267 -9.3267 -9.1545 -9.1545 -8.8803 -8.8803 -8.7827 -8.7827 1.6388 1.6388 2.7837 2.7837 2.9156 2.9156 4.0897 4.0897 4.5078 4.5078 4.5632 4.5632 6.3665 6.3665 6.7772 6.7772 6.8366 6.8366 8.0838 8.0838 9.7803 9.7803 10.0159 10.0159 10.8781 10.8781 k = 0.5000-0.2756 0.4175 ( 3490 PWs) bands (ev): -27.2995 -27.2995 -27.2627 -27.2627 -10.2871 -10.2871 -10.2253 -10.2253 -9.3265 -9.3265 -9.1547 -9.1547 -8.8803 -8.8803 -8.7831 -8.7831 1.6389 1.6389 2.7842 2.7842 2.9173 2.9173 4.0881 4.0881 4.5066 4.5066 4.5619 4.5619 6.3681 6.3681 6.7771 6.7771 6.8365 6.8365 8.0848 8.0848 9.7821 9.7821 10.0173 10.0173 10.8510 10.8510 k = 0.5000-0.2624 0.4268 ( 3482 PWs) bands (ev): -27.2994 -27.2994 -27.2629 -27.2629 -10.2866 -10.2866 -10.2253 -10.2253 -9.3258 -9.3258 -9.1550 -9.1550 -8.8803 -8.8803 -8.7841 -8.7841 1.6393 1.6393 2.7860 2.7860 2.9223 2.9223 4.0836 4.0836 4.5024 4.5024 4.5587 4.5587 6.3727 6.3727 6.7770 6.7770 6.8364 6.8364 8.0879 8.0879 9.7875 9.7875 10.0215 10.0215 10.7864 10.7864 k = 0.5000-0.2493 0.4361 ( 3472 PWs) bands (ev): -27.2992 -27.2992 -27.2631 -27.2631 -10.2858 -10.2858 -10.2253 -10.2253 -9.3246 -9.3246 -9.1556 -9.1556 -8.8804 -8.8804 -8.7857 -8.7857 1.6399 1.6399 2.7890 2.7890 2.9307 2.9307 4.0762 4.0762 4.4934 4.4934 4.5555 4.5555 6.3803 6.3803 6.7766 6.7766 6.8361 6.8361 8.0930 8.0930 9.7965 9.7965 10.0284 10.0284 10.7062 10.7062 k = 0.5000-0.2362 0.4454 ( 3470 PWs) bands (ev): -27.2988 -27.2988 -27.2634 -27.2634 -10.2847 -10.2847 -10.2254 -10.2254 -9.3230 -9.3230 -9.1565 -9.1565 -8.8804 -8.8804 -8.7880 -8.7880 1.6408 1.6408 2.7931 2.7931 2.9423 2.9423 4.0660 4.0660 4.4779 4.4779 4.5540 4.5540 6.3905 6.3905 6.7762 6.7762 6.8357 6.8357 8.1002 8.1002 9.8089 9.8089 10.0379 10.0379 10.6207 10.6207 k = 0.5000-0.2231 0.4546 ( 3478 PWs) bands (ev): -27.2984 -27.2984 -27.2638 -27.2638 -10.2833 -10.2833 -10.2255 -10.2255 -9.3210 -9.3210 -9.1577 -9.1577 -8.8805 -8.8805 -8.7909 -8.7909 1.6418 1.6418 2.7982 2.7982 2.9572 2.9572 4.0534 4.0534 4.4556 4.4556 4.5548 4.5548 6.4030 6.4030 6.7755 6.7755 6.8353 6.8353 8.1092 8.1092 9.8247 9.8247 10.0499 10.0499 10.5342 10.5342 k = 0.5000-0.2099 0.4639 ( 3478 PWs) bands (ev): -27.2979 -27.2979 -27.2643 -27.2643 -10.2817 -10.2817 -10.2256 -10.2256 -9.3185 -9.3185 -9.1591 -9.1591 -8.8806 -8.8806 -8.7943 -8.7943 1.6430 1.6430 2.8044 2.8044 2.9752 2.9752 4.0389 4.0389 4.4271 4.4271 4.5572 4.5572 6.4175 6.4175 6.7746 6.7746 6.8347 6.8347 8.1199 8.1199 9.8436 9.8436 10.0641 10.0641 10.4487 10.4487 k = 0.5000-0.1968 0.4732 ( 3470 PWs) bands (ev): -27.2973 -27.2973 -27.2649 -27.2649 -10.2798 -10.2798 -10.2258 -10.2258 -9.3155 -9.3155 -9.1609 -9.1609 -8.8807 -8.8807 -8.7982 -8.7982 1.6444 1.6444 2.8115 2.8115 2.9964 2.9964 4.0226 4.0226 4.3934 4.3934 4.5608 4.5608 6.4337 6.4337 6.7735 6.7735 6.8342 6.8342 8.1324 8.1324 9.8655 9.8655 10.0801 10.0801 10.3654 10.3654 k = 0.5000-0.1837 0.4825 ( 3478 PWs) bands (ev): -27.2967 -27.2967 -27.2656 -27.2656 -10.2777 -10.2777 -10.2260 -10.2260 -9.3121 -9.3121 -9.1629 -9.1629 -8.8808 -8.8808 -8.8025 -8.8025 1.6459 1.6459 2.8195 2.8195 3.0206 3.0206 4.0049 4.0049 4.3553 4.3553 4.5649 4.5649 6.4512 6.4512 6.7720 6.7720 6.8335 6.8335 8.1463 8.1463 9.8901 9.8901 10.0976 10.0976 10.2850 10.2850 k = 0.5000-0.1706 0.4918 ( 3476 PWs) bands (ev): -27.2959 -27.2959 -27.2664 -27.2664 -10.2755 -10.2755 -10.2263 -10.2263 -9.3083 -9.3083 -9.1653 -9.1653 -8.8808 -8.8808 -8.8072 -8.8072 1.6476 1.6476 2.8282 2.8282 3.0478 3.0478 3.9862 3.9862 4.3133 4.3133 4.5693 4.5693 6.4697 6.4697 6.7701 6.7701 6.8329 6.8329 8.1616 8.1616 9.9171 9.9171 10.1150 10.1150 10.2092 10.2092 k = 0.5000-0.1575 0.5010 ( 3464 PWs) bands (ev): -27.2951 -27.2951 -27.2672 -27.2672 -10.2730 -10.2730 -10.2266 -10.2266 -9.3041 -9.3041 -9.1680 -9.1680 -8.8807 -8.8807 -8.8121 -8.8121 1.6493 1.6493 2.8376 2.8376 3.0779 3.0779 3.9669 3.9669 4.2682 4.2682 4.5738 4.5738 6.4887 6.4887 6.7679 6.7679 6.8324 6.8324 8.1780 8.1780 9.9462 9.9462 10.1148 10.1148 10.1554 10.1554 k = 0.5000-0.1443 0.5103 ( 3464 PWs) bands (ev): -27.2942 -27.2942 -27.2681 -27.2681 -10.2705 -10.2705 -10.2270 -10.2270 -9.2994 -9.2994 -9.1711 -9.1711 -8.8806 -8.8806 -8.8172 -8.8172 1.6510 1.6510 2.8474 2.8474 3.1107 3.1107 3.9471 3.9471 4.2202 4.2202 4.5782 4.5782 6.5081 6.5081 6.7652 6.7652 6.8318 6.8318 8.1952 8.1952 9.9769 9.9769 10.0558 10.0558 10.1648 10.1648 k = 0.5000-0.1312 0.5196 ( 3468 PWs) bands (ev): -27.2932 -27.2932 -27.2691 -27.2691 -10.2679 -10.2679 -10.2276 -10.2276 -9.2944 -9.2944 -9.1746 -9.1746 -8.8804 -8.8804 -8.8225 -8.8225 1.6527 1.6527 2.8574 2.8574 3.1462 3.1462 3.9274 3.9274 4.1700 4.1700 4.5823 4.5823 6.5273 6.5273 6.7619 6.7619 6.8313 6.8313 8.2131 8.2131 9.9902 9.9902 10.0094 10.0094 10.1843 10.1843 k = 0.5000-0.1181 0.5289 ( 3468 PWs) bands (ev): -27.2922 -27.2922 -27.2701 -27.2701 -10.2652 -10.2652 -10.2282 -10.2282 -9.2890 -9.2890 -9.1785 -9.1785 -8.8800 -8.8800 -8.8277 -8.8277 1.6544 1.6544 2.8676 2.8676 3.1841 3.1841 3.9081 3.9081 4.1179 4.1179 4.5861 4.5861 6.5463 6.5463 6.7581 6.7581 6.8309 6.8309 8.2311 8.2311 9.9289 9.9289 10.0418 10.0418 10.2044 10.2044 k = 0.5000-0.1050 0.5381 ( 3468 PWs) bands (ev): -27.2911 -27.2911 -27.2712 -27.2712 -10.2625 -10.2625 -10.2289 -10.2289 -9.2833 -9.2833 -9.1827 -9.1827 -8.8795 -8.8795 -8.8329 -8.8329 1.6560 1.6560 2.8777 2.8777 3.2245 3.2245 3.8895 3.8895 4.0644 4.0644 4.5896 4.5896 6.5649 6.5649 6.7537 6.7537 6.8305 6.8305 8.2491 8.2491 9.8719 9.8719 10.0746 10.0746 10.2237 10.2237 k = 0.5000-0.0919 0.5474 ( 3454 PWs) bands (ev): -27.2900 -27.2900 -27.2723 -27.2723 -10.2597 -10.2597 -10.2297 -10.2297 -9.2773 -9.2773 -9.1874 -9.1874 -8.8788 -8.8788 -8.8380 -8.8380 1.6575 1.6575 2.8874 2.8874 3.2672 3.2672 3.8720 3.8720 4.0097 4.0097 4.5927 4.5927 6.5829 6.5829 6.7487 6.7487 6.8303 6.8303 8.2666 8.2666 9.8199 9.8199 10.1072 10.1072 10.2414 10.2414 k = 0.5000-0.0787 0.5567 ( 3446 PWs) bands (ev): -27.2888 -27.2888 -27.2735 -27.2735 -10.2571 -10.2571 -10.2306 -10.2306 -9.2710 -9.2710 -9.1924 -9.1924 -8.8779 -8.8779 -8.8429 -8.8429 1.6589 1.6589 2.8965 2.8965 3.3120 3.3120 3.8556 3.8556 3.9544 3.9544 4.5954 4.5954 6.6002 6.6002 6.7430 6.7430 6.8301 6.8301 8.2831 8.2831 9.7735 9.7735 10.1386 10.1386 10.2569 10.2569 k = 0.5000-0.0656 0.5660 ( 3452 PWs) bands (ev): -27.2876 -27.2876 -27.2747 -27.2747 -10.2546 -10.2546 -10.2316 -10.2316 -9.2646 -9.2646 -9.1977 -9.1977 -8.8768 -8.8768 -8.8476 -8.8476 1.6601 1.6601 2.9048 2.9048 3.3586 3.3586 3.8403 3.8403 3.8992 3.8992 4.5977 4.5977 6.6165 6.6165 6.7366 6.7366 6.8300 6.8300 8.2981 8.2981 9.7331 9.7331 10.1685 10.1685 10.2695 10.2695 k = 0.5000-0.0525 0.5753 ( 3452 PWs) bands (ev): -27.2864 -27.2864 -27.2760 -27.2760 -10.2522 -10.2522 -10.2327 -10.2327 -9.2580 -9.2580 -9.2034 -9.2034 -8.8754 -8.8754 -8.8520 -8.8520 1.6612 1.6612 2.9120 2.9120 3.4071 3.4071 3.8229 3.8229 3.8481 3.8481 4.5996 4.5996 6.6317 6.6317 6.7296 6.7296 6.8299 6.8299 8.3113 8.3113 9.6992 9.6992 10.1960 10.1960 10.2786 10.2786 k = 0.5000-0.0394 0.5845 ( 3456 PWs) bands (ev): -27.2851 -27.2851 -27.2773 -27.2773 -10.2501 -10.2501 -10.2338 -10.2338 -9.2514 -9.2514 -9.2092 -9.2092 -8.8737 -8.8737 -8.8561 -8.8561 1.6620 1.6620 2.9178 2.9178 3.4572 3.4572 3.7807 3.7807 3.8241 3.8241 4.6010 4.6010 6.6457 6.6457 6.7220 6.7220 6.8298 6.8298 8.3222 8.3222 9.6723 9.6723 10.2205 10.2205 10.2839 10.2839 k = 0.5000-0.0262 0.5938 ( 3468 PWs) bands (ev): -27.2838 -27.2838 -27.2786 -27.2786 -10.2483 -10.2483 -10.2349 -10.2349 -9.2449 -9.2449 -9.2152 -9.2152 -8.8718 -8.8718 -8.8598 -8.8598 1.6626 1.6626 2.9222 2.9222 3.5087 3.5087 3.7264 3.7264 3.8151 3.8151 4.6020 4.6020 6.6581 6.6581 6.7142 6.7142 6.8297 6.8297 8.3303 8.3303 9.6528 9.6528 10.2414 10.2414 10.2850 10.2850 k = 0.5000-0.0131 0.6031 ( 3456 PWs) bands (ev): -27.2825 -27.2825 -27.2799 -27.2799 -10.2470 -10.2470 -10.2357 -10.2357 -9.2390 -9.2390 -9.2207 -9.2207 -8.8697 -8.8697 -8.8629 -8.8629 1.6630 1.6630 2.9249 2.9249 3.5612 3.5612 3.6716 3.6716 3.8103 3.8103 4.6026 4.6026 6.6679 6.6679 6.7073 6.7073 6.8298 6.8298 8.3353 8.3353 9.6409 9.6409 10.2579 10.2579 10.2820 10.2820 k = 0.5000-0.0000 0.6124 ( 3448 PWs) bands (ev): -27.2812 -27.2812 -27.2812 -27.2812 -10.2465 -10.2465 -10.2360 -10.2360 -9.2360 -9.2360 -9.2237 -9.2237 -8.8684 -8.8684 -8.8647 -8.8647 1.6631 1.6631 2.9258 2.9258 3.6063 3.6063 3.6258 3.6258 3.8088 3.8088 4.6029 4.6029 6.6721 6.6721 6.7041 6.7041 6.8298 6.8298 8.3369 8.3369 9.6370 9.6370 10.2665 10.2665 10.2780 10.2780 k = 0.5000-0.0000 0.6124 ( 3448 PWs) bands (ev): -27.2812 -27.2812 -27.2812 -27.2812 -10.2465 -10.2465 -10.2360 -10.2360 -9.2360 -9.2360 -9.2237 -9.2237 -8.8684 -8.8684 -8.8647 -8.8647 1.6631 1.6631 2.9258 2.9258 3.6063 3.6063 3.6258 3.6258 3.8088 3.8088 4.6029 4.6029 6.6721 6.6721 6.7041 6.7041 6.8298 6.8298 8.3369 8.3369 9.6370 9.6370 10.2665 10.2665 10.2780 10.2780 k = 0.4922 0.0135 0.6124 ( 3456 PWs) bands (ev): -27.2821 -27.2821 -27.2803 -27.2803 -10.2467 -10.2467 -10.2358 -10.2358 -9.2375 -9.2375 -9.2221 -9.2221 -8.8692 -8.8692 -8.8639 -8.8639 1.6624 1.6624 2.9252 2.9252 3.5780 3.5780 3.6552 3.6552 3.8092 3.8092 4.6027 4.6027 6.6701 6.6701 6.7057 6.7057 6.8297 6.8297 8.3367 8.3367 9.6379 9.6379 10.2630 10.2630 10.2817 10.2817 k = 0.4844 0.0271 0.6124 ( 3468 PWs) bands (ev): -27.2829 -27.2829 -27.2795 -27.2795 -10.2470 -10.2470 -10.2353 -10.2353 -9.2407 -9.2407 -9.2186 -9.2186 -8.8707 -8.8707 -8.8627 -8.8627 1.6605 1.6605 2.9236 2.9236 3.5431 3.5431 3.6928 3.6928 3.8104 3.8104 4.6022 4.6022 6.6651 6.6651 6.7099 6.7099 6.8295 6.8295 8.3357 8.3357 9.6406 9.6406 10.2569 10.2569 10.2883 10.2883 k = 0.4766 0.0406 0.6124 ( 3468 PWs) bands (ev): -27.2837 -27.2837 -27.2787 -27.2787 -10.2474 -10.2474 -10.2347 -10.2347 -9.2443 -9.2443 -9.2145 -9.2145 -8.8722 -8.8722 -8.8615 -8.8615 1.6576 1.6576 2.9214 2.9214 3.5094 3.5094 3.7304 3.7304 3.8126 3.8126 4.6017 4.6017 6.6587 6.6587 6.7151 6.7151 6.8292 6.8292 8.3342 8.3342 9.6451 9.6451 10.2505 10.2505 10.2954 10.2954 k = 0.4688 0.0541 0.6124 ( 3465 PWs) bands (ev): -27.2844 -27.2844 -27.2779 -27.2779 -10.2479 -10.2479 -10.2339 -10.2339 -9.2479 -9.2479 -9.2103 -9.2103 -8.8737 -8.8737 -8.8605 -8.8605 1.6539 1.6539 2.9186 2.9186 3.4773 3.4773 3.7664 3.7664 3.8162 3.8162 4.6015 4.6015 6.6514 6.6514 6.7207 6.7207 6.8289 6.8289 8.3319 8.3319 9.6514 9.6514 10.2441 10.2441 10.3023 10.3023 k = 0.4609 0.0677 0.6124 ( 3463 PWs) bands (ev): -27.2851 -27.2851 -27.2773 -27.2773 -10.2483 -10.2483 -10.2332 -10.2332 -9.2515 -9.2515 -9.2061 -9.2061 -8.8751 -8.8751 -8.8597 -8.8597 1.6498 1.6498 2.9156 2.9156 3.4472 3.4472 3.7978 3.7978 3.8233 3.8233 4.6015 4.6015 6.6439 6.6439 6.7262 6.7262 6.8284 6.8284 8.3291 8.3291 9.6590 9.6590 10.2380 10.2380 10.3088 10.3088 k = 0.4531 0.0812 0.6124 ( 3460 PWs) bands (ev): -27.2858 -27.2858 -27.2766 -27.2766 -10.2487 -10.2487 -10.2325 -10.2325 -9.2548 -9.2548 -9.2020 -9.2020 -8.8764 -8.8764 -8.8590 -8.8590 1.6453 1.6453 2.9125 2.9125 3.4191 3.4191 3.8143 3.8143 3.8436 3.8436 4.6021 4.6021 6.6363 6.6363 6.7315 6.7315 6.8278 6.8278 8.3257 8.3257 9.6679 9.6679 10.2323 10.2323 10.3146 10.3146 k = 0.4453 0.0947 0.6124 ( 3467 PWs) bands (ev): -27.2863 -27.2863 -27.2761 -27.2761 -10.2490 -10.2490 -10.2318 -10.2318 -9.2578 -9.2578 -9.1981 -9.1981 -8.8775 -8.8775 -8.8586 -8.8586 1.6406 1.6406 2.9094 2.9094 3.3932 3.3932 3.8208 3.8208 3.8716 3.8716 4.6032 4.6032 6.6288 6.6288 6.7365 6.7365 6.8270 6.8270 8.3219 8.3219 9.6778 9.6778 10.2269 10.2269 10.3198 10.3198 k = 0.4375 0.1083 0.6124 ( 3473 PWs) bands (ev): -27.2869 -27.2869 -27.2756 -27.2756 -10.2492 -10.2492 -10.2312 -10.2312 -9.2606 -9.2606 -9.1945 -9.1945 -8.8786 -8.8786 -8.8582 -8.8582 1.6359 1.6359 2.9064 2.9064 3.3698 3.3698 3.8255 3.8255 3.8985 3.8985 4.6048 4.6048 6.6215 6.6215 6.7411 6.7411 6.8262 6.8262 8.3179 8.3179 9.6881 9.6881 10.2219 10.2219 10.3242 10.3242 k = 0.4297 0.1218 0.6124 ( 3474 PWs) bands (ev): -27.2873 -27.2873 -27.2751 -27.2751 -10.2494 -10.2494 -10.2306 -10.2306 -9.2632 -9.2632 -9.1911 -9.1911 -8.8795 -8.8795 -8.8580 -8.8580 1.6315 1.6315 2.9037 2.9037 3.3488 3.3488 3.8298 3.8298 3.9225 3.9225 4.6071 4.6071 6.6147 6.6147 6.7454 6.7454 6.8253 6.8253 8.3138 8.3138 9.6986 9.6986 10.2174 10.2174 10.3279 10.3279 k = 0.4219 0.1353 0.6124 ( 3479 PWs) bands (ev): -27.2877 -27.2877 -27.2747 -27.2747 -10.2496 -10.2496 -10.2301 -10.2301 -9.2654 -9.2654 -9.1882 -9.1882 -8.8803 -8.8803 -8.8579 -8.8579 1.6273 1.6273 2.9012 2.9012 3.3304 3.3304 3.8338 3.8338 3.9432 3.9432 4.6098 4.6098 6.6085 6.6085 6.7492 6.7492 6.8244 6.8244 8.3097 8.3097 9.7089 9.7089 10.2134 10.2134 10.3308 10.3308 k = 0.4141 0.1488 0.6124 ( 3477 PWs) bands (ev): -27.2881 -27.2881 -27.2744 -27.2744 -10.2497 -10.2497 -10.2297 -10.2297 -9.2673 -9.2673 -9.1855 -9.1855 -8.8810 -8.8810 -8.8578 -8.8578 1.6236 1.6236 2.8990 2.8990 3.3147 3.3147 3.8376 3.8376 3.9606 3.9606 4.6127 4.6127 6.6029 6.6029 6.7526 6.7526 6.8236 6.8236 8.3060 8.3060 9.7186 9.7186 10.2100 10.2100 10.3330 10.3330 k = 0.4062 0.1624 0.6124 ( 3479 PWs) bands (ev): -27.2884 -27.2884 -27.2741 -27.2741 -10.2498 -10.2498 -10.2294 -10.2294 -9.2688 -9.2688 -9.1833 -9.1833 -8.8815 -8.8815 -8.8578 -8.8578 1.6205 1.6205 2.8972 2.8972 3.3018 3.3018 3.8408 3.8408 3.9745 3.9745 4.6157 4.6157 6.5981 6.5981 6.7555 6.7555 6.8227 6.8227 8.3026 8.3026 9.7271 9.7271 10.2072 10.2072 10.3345 10.3345 k = 0.3984 0.1759 0.6124 ( 3473 PWs) bands (ev): -27.2886 -27.2886 -27.2739 -27.2739 -10.2499 -10.2499 -10.2291 -10.2291 -9.2701 -9.2701 -9.1816 -9.1816 -8.8819 -8.8819 -8.8578 -8.8578 1.6179 1.6179 2.8958 2.8958 3.2916 3.2916 3.8436 3.8436 3.9851 3.9851 4.6184 4.6184 6.5943 6.5943 6.7578 6.7578 6.8221 6.8221 8.2998 8.2998 9.7342 9.7342 10.2049 10.2049 10.3356 10.3356 k = 0.3906 0.1894 0.6124 ( 3482 PWs) bands (ev): -27.2887 -27.2887 -27.2737 -27.2737 -10.2499 -10.2499 -10.2289 -10.2289 -9.2709 -9.2709 -9.1804 -9.1804 -8.8822 -8.8822 -8.8578 -8.8578 1.6160 1.6160 2.8947 2.8947 3.2844 3.2844 3.8455 3.8455 3.9926 3.9926 4.6204 4.6204 6.5915 6.5915 6.7594 6.7594 6.8215 6.8215 8.2977 8.2977 9.7395 9.7395 10.2033 10.2033 10.3362 10.3362 k = 0.3828 0.2030 0.6124 ( 3482 PWs) bands (ev): -27.2888 -27.2888 -27.2736 -27.2736 -10.2499 -10.2499 -10.2288 -10.2288 -9.2715 -9.2715 -9.1796 -9.1796 -8.8824 -8.8824 -8.8578 -8.8578 1.6149 1.6149 2.8940 2.8940 3.2800 3.2800 3.8468 3.8468 3.9970 3.9970 4.6218 4.6218 6.5898 6.5898 6.7604 6.7604 6.8211 6.8211 8.2964 8.2964 9.7428 9.7428 10.2023 10.2023 10.3366 10.3366 k = 0.3750 0.2165 0.6124 ( 3480 PWs) bands (ev): -27.2889 -27.2889 -27.2736 -27.2736 -10.2499 -10.2499 -10.2288 -10.2288 -9.2716 -9.2716 -9.1793 -9.1793 -8.8825 -8.8825 -8.8578 -8.8578 1.6145 1.6145 2.8938 2.8938 3.2785 3.2785 3.8472 3.8472 3.9984 3.9984 4.6223 4.6223 6.5892 6.5892 6.7608 6.7608 6.8210 6.8210 8.2960 8.2960 9.7440 9.7440 10.2020 10.2020 10.3367 10.3367 k = 0.3750 0.2165 0.6124 ( 3480 PWs) bands (ev): -27.2889 -27.2889 -27.2736 -27.2736 -10.2499 -10.2499 -10.2288 -10.2288 -9.2716 -9.2716 -9.1793 -9.1793 -8.8825 -8.8825 -8.8578 -8.8578 1.6145 1.6145 2.8938 2.8938 3.2785 3.2785 3.8472 3.8472 3.9984 3.9984 4.6223 4.6223 6.5892 6.5892 6.7608 6.7608 6.8210 6.8210 8.2960 8.2960 9.7440 9.7440 10.2020 10.2020 10.3367 10.3367 k = 0.3668 0.2118 0.5991 ( 3496 PWs) bands (ev): -27.2875 -27.2875 -27.2750 -27.2750 -10.2453 -10.2453 -10.2292 -10.2292 -9.2643 -9.2643 -9.1820 -9.1820 -8.8827 -8.8827 -8.8669 -8.8669 1.6033 1.6033 2.9028 2.9028 3.3209 3.3209 3.8248 3.8248 3.9577 3.9577 4.6227 4.6227 6.6064 6.6064 6.7582 6.7582 6.8190 6.8190 8.3218 8.3218 9.6871 9.6871 10.2565 10.2565 10.3735 10.3735 k = 0.3587 0.2071 0.5857 ( 3484 PWs) bands (ev): -27.2861 -27.2861 -27.2765 -27.2765 -10.2408 -10.2408 -10.2294 -10.2294 -9.2566 -9.2566 -9.1846 -9.1846 -8.8832 -8.8832 -8.8761 -8.8761 1.5896 1.5896 2.9109 2.9109 3.3643 3.3643 3.8025 3.8025 3.9204 3.9204 4.6215 4.6215 6.6229 6.6229 6.7555 6.7555 6.8172 6.8172 8.3490 8.3490 9.6341 9.6341 10.3140 10.3140 10.4106 10.4106 k = 0.3505 0.2024 0.5724 ( 3488 PWs) bands (ev): -27.2846 -27.2846 -27.2780 -27.2780 -10.2373 -10.2373 -10.2285 -10.2285 -9.2485 -9.2485 -9.1872 -9.1872 -8.8875 -8.8875 -8.8816 -8.8816 1.5731 1.5731 2.9179 2.9179 3.4084 3.4084 3.7804 3.7804 3.8869 3.8869 4.6185 4.6185 6.6386 6.6386 6.7525 6.7525 6.8154 6.8154 8.3779 8.3779 9.5846 9.5846 10.3743 10.3743 10.4476 10.4476 k = 0.3424 0.1977 0.5591 ( 3488 PWs) bands (ev): -27.2831 -27.2831 -27.2796 -27.2796 -10.2360 -10.2360 -10.2252 -10.2252 -9.2400 -9.2400 -9.1898 -9.1898 -8.8971 -8.8971 -8.8822 -8.8822 1.5534 1.5534 2.9237 2.9237 3.4528 3.4528 3.7586 3.7586 3.8578 3.8578 4.6138 4.6138 6.6534 6.6534 6.7493 6.7493 6.8139 6.8139 8.4083 8.4083 9.5387 9.5387 10.4372 10.4372 10.4843 10.4843 k = 0.3342 0.1930 0.5458 ( 3498 PWs) bands (ev): -27.2815 -27.2815 -27.2812 -27.2812 -10.2363 -10.2363 -10.2202 -10.2202 -9.2312 -9.2312 -9.1921 -9.1921 -8.9073 -8.9073 -8.8822 -8.8822 1.5305 1.5305 2.9284 2.9284 3.4972 3.4972 3.7370 3.7370 3.8331 3.8331 4.6073 4.6073 6.6670 6.6670 6.7459 6.7459 6.8127 6.8127 8.4405 8.4405 9.4965 9.4965 10.5021 10.5021 10.5207 10.5207 k = 0.3261 0.1883 0.5325 ( 3492 PWs) bands (ev): -27.2829 -27.2829 -27.2799 -27.2799 -10.2373 -10.2373 -10.2144 -10.2144 -9.2223 -9.2223 -9.1942 -9.1942 -8.9179 -8.9179 -8.8821 -8.8821 1.5041 1.5041 2.9321 2.9321 3.5412 3.5412 3.7160 3.7160 3.8129 3.8129 4.5990 4.5990 6.6794 6.6794 6.7429 6.7429 6.8118 6.8118 8.4745 8.4745 9.4579 9.4579 10.5522 10.5522 10.5733 10.5733 k = 0.3179 0.1836 0.5192 ( 3488 PWs) bands (ev): -27.2846 -27.2846 -27.2782 -27.2782 -10.2386 -10.2386 -10.2082 -10.2082 -9.2137 -9.2137 -9.1955 -9.1955 -8.9287 -8.9287 -8.8819 -8.8819 1.4742 1.4742 2.9351 2.9351 3.5844 3.5844 3.6953 3.6953 3.7971 3.7971 4.5888 4.5888 6.6899 6.6899 6.7405 6.7405 6.8114 6.8114 8.5104 8.5104 9.4228 9.4228 10.5857 10.5857 10.6436 10.6436 k = 0.3098 0.1789 0.5059 ( 3478 PWs) bands (ev): -27.2864 -27.2864 -27.2765 -27.2765 -10.2401 -10.2401 -10.2016 -10.2016 -9.2075 -9.2075 -9.1939 -9.1939 -8.9396 -8.9396 -8.8817 -8.8817 1.4407 1.4407 2.9376 2.9376 3.6264 3.6264 3.6752 3.6752 3.7855 3.7855 4.5768 4.5768 6.6978 6.6978 6.7398 6.7398 6.8116 6.8116 8.5481 8.5481 9.3912 9.3912 10.6167 10.6167 10.7169 10.7169 k = 0.3016 0.1741 0.4926 ( 3478 PWs) bands (ev): -27.2882 -27.2882 -27.2747 -27.2747 -10.2418 -10.2418 -10.1949 -10.1949 -9.2060 -9.2060 -9.1871 -9.1871 -8.9507 -8.9507 -8.8813 -8.8813 1.4036 1.4036 2.9401 2.9401 3.6552 3.6552 3.6671 3.6671 3.7776 3.7776 4.5630 4.5630 6.7021 6.7021 6.7417 6.7417 6.8121 6.8121 8.5877 8.5877 9.3630 9.3630 10.6458 10.6458 10.7929 10.7929 k = 0.2935 0.1694 0.4792 ( 3478 PWs) bands (ev): -27.2901 -27.2901 -27.2730 -27.2730 -10.2436 -10.2436 -10.1879 -10.1879 -9.2070 -9.2070 -9.1775 -9.1775 -8.9618 -8.9618 -8.8809 -8.8809 1.3631 1.3631 2.9428 2.9428 3.6362 3.6362 3.7055 3.7055 3.7728 3.7728 4.5474 4.5474 6.7028 6.7028 6.7464 6.7464 6.8132 6.8132 8.6290 8.6290 9.3380 9.3380 10.6731 10.6731 10.8712 10.8712 k = 0.2853 0.1647 0.4659 ( 3468 PWs) bands (ev): -27.2920 -27.2920 -27.2711 -27.2711 -10.2456 -10.2456 -10.1808 -10.1808 -9.2085 -9.2085 -9.1668 -9.1668 -8.9730 -8.9730 -8.8803 -8.8803 1.3192 1.3192 2.9462 2.9462 3.6177 3.6177 3.7417 3.7417 3.7708 3.7708 4.5301 4.5301 6.7014 6.7014 6.7529 6.7529 6.8148 6.8148 8.6719 8.6719 9.3162 9.3162 10.6988 10.6988 10.9518 10.9518 k = 0.2772 0.1600 0.4526 ( 3472 PWs) bands (ev): -27.2939 -27.2939 -27.2693 -27.2693 -10.2477 -10.2477 -10.1735 -10.1735 -9.2102 -9.2102 -9.1556 -9.1556 -8.9842 -8.9842 -8.8797 -8.8797 1.2722 1.2722 2.9506 2.9506 3.5997 3.5997 3.7696 3.7696 3.7763 3.7763 4.5110 4.5110 6.6989 6.6989 6.7598 6.7598 6.8169 6.8169 8.7163 8.7163 9.2974 9.2974 10.7234 10.7234 11.0346 11.0346 k = 0.2690 0.1553 0.4393 ( 3469 PWs) bands (ev): -27.2958 -27.2958 -27.2675 -27.2675 -10.2500 -10.2500 -10.1661 -10.1661 -9.2118 -9.2118 -9.1440 -9.1440 -8.9954 -8.9954 -8.8790 -8.8790 1.2224 1.2224 2.9562 2.9562 3.5825 3.5825 3.7717 3.7717 3.8061 3.8061 4.4905 4.4905 6.6964 6.6964 6.7668 6.7668 6.8194 6.8194 8.7619 8.7619 9.2815 9.2815 10.7475 10.7475 11.1196 11.1196 k = 0.2609 0.1506 0.4260 ( 3469 PWs) bands (ev): -27.2978 -27.2978 -27.2656 -27.2656 -10.2523 -10.2523 -10.1586 -10.1586 -9.2133 -9.2133 -9.1321 -9.1321 -9.0065 -9.0065 -8.8781 -8.8781 1.1701 1.1701 2.9633 2.9633 3.5659 3.5659 3.7741 3.7741 3.8333 3.8333 4.4684 4.4684 6.6942 6.6942 6.7734 6.7734 6.8225 6.8225 8.8084 8.8084 9.2684 9.2684 10.7719 10.7719 11.2067 11.2067 k = 0.2527 0.1459 0.4127 ( 3487 PWs) bands (ev): -27.2997 -27.2997 -27.2638 -27.2638 -10.2548 -10.2548 -10.1510 -10.1510 -9.2147 -9.2147 -9.1199 -9.1199 -9.0176 -9.0176 -8.8772 -8.8772 1.1156 1.1156 2.9718 2.9718 3.5501 3.5501 3.7769 3.7769 3.8570 3.8570 4.4449 4.4449 6.6927 6.6927 6.7795 6.7795 6.8258 6.8258 8.8553 8.8553 9.2577 9.2577 10.7974 10.7974 11.2958 11.2958 k = 0.2446 0.1412 0.3994 ( 3485 PWs) bands (ev): -27.3017 -27.3017 -27.2619 -27.2619 -10.2574 -10.2574 -10.1433 -10.1433 -9.2159 -9.2159 -9.1076 -9.1076 -9.0286 -9.0286 -8.8762 -8.8762 1.0592 1.0592 2.9821 2.9821 3.5351 3.5351 3.7799 3.7799 3.8769 3.8769 4.4200 4.4200 6.6922 6.6922 6.7852 6.7852 6.8296 6.8296 8.9022 8.9022 9.2495 9.2495 10.8252 10.8252 11.3867 11.3867 k = 0.2364 0.1365 0.3861 ( 3489 PWs) bands (ev): -27.3037 -27.3037 -27.2601 -27.2601 -10.2600 -10.2600 -10.1356 -10.1356 -9.2171 -9.2171 -9.0951 -9.0951 -9.0394 -9.0394 -8.8751 -8.8751 1.0013 1.0013 2.9941 2.9941 3.5210 3.5210 3.7826 3.7826 3.8928 3.8928 4.3940 4.3940 6.6929 6.6929 6.7904 6.7904 6.8335 6.8335 8.9486 8.9486 9.2434 9.2434 10.8562 10.8562 11.4795 11.4795 k = 0.2283 0.1318 0.3727 ( 3493 PWs) bands (ev): -27.3056 -27.3056 -27.2583 -27.2583 -10.2627 -10.2627 -10.1278 -10.1278 -9.2180 -9.2180 -9.0824 -9.0824 -9.0501 -9.0501 -8.8738 -8.8738 0.9422 0.9422 3.0077 3.0077 3.5078 3.5078 3.7848 3.7848 3.9049 3.9049 4.3668 4.3668 6.6947 6.6947 6.7953 6.7953 6.8376 6.8376 8.9938 8.9938 9.2394 9.2394 10.8917 10.8917 11.5739 11.5739 k = 0.2201 0.1271 0.3594 ( 3489 PWs) bands (ev): -27.3076 -27.3076 -27.2564 -27.2564 -10.2655 -10.2655 -10.1201 -10.1201 -9.2189 -9.2189 -9.0697 -9.0697 -9.0606 -9.0606 -8.8725 -8.8725 0.8822 0.8822 3.0229 3.0229 3.4955 3.4955 3.7863 3.7863 3.9129 3.9129 4.3387 4.3387 6.6978 6.6978 6.8000 6.8000 6.8418 6.8418 9.0373 9.0373 9.2372 9.2372 10.9326 10.9326 11.6697 11.6697 k = 0.2120 0.1224 0.3461 ( 3485 PWs) bands (ev): -27.3095 -27.3095 -27.2546 -27.2546 -10.2683 -10.2683 -10.1124 -10.1124 -9.2195 -9.2195 -9.0709 -9.0709 -9.0568 -9.0568 -8.8711 -8.8711 0.8218 0.8218 3.0397 3.0397 3.4842 3.4842 3.7869 3.7869 3.9170 3.9170 4.3098 4.3098 6.7022 6.7022 6.8043 6.8043 6.8460 6.8460 9.0786 9.0786 9.2367 9.2367 10.9799 10.9799 11.7666 11.7666 k = 0.2038 0.1177 0.3328 ( 3489 PWs) bands (ev): -27.3114 -27.3114 -27.2529 -27.2529 -10.2712 -10.2712 -10.1047 -10.1047 -9.2201 -9.2201 -9.0810 -9.0810 -9.0439 -9.0439 -8.8696 -8.8696 0.7612 0.7612 3.0579 3.0579 3.4737 3.4737 3.7864 3.7864 3.9173 3.9173 4.2800 4.2800 6.7076 6.7076 6.8085 6.8085 6.8501 6.8501 9.1172 9.1172 9.2376 9.2376 11.0344 11.0344 11.8639 11.8639 k = 0.1957 0.1130 0.3195 ( 3485 PWs) bands (ev): -27.3133 -27.3133 -27.2511 -27.2511 -10.2740 -10.2740 -10.0972 -10.0972 -9.2205 -9.2205 -9.0908 -9.0908 -9.0311 -9.0311 -8.8680 -8.8680 0.7007 0.7007 3.0775 3.0775 3.4643 3.4643 3.7849 3.7849 3.9140 3.9140 4.2496 4.2496 6.7143 6.7143 6.8126 6.8126 6.8542 6.8542 9.1526 9.1526 9.2398 9.2398 11.0967 11.0967 11.9602 11.9602 k = 0.1875 0.1083 0.3062 ( 3477 PWs) bands (ev): -27.3151 -27.3151 -27.2494 -27.2494 -10.2769 -10.2769 -10.0897 -10.0897 -9.2208 -9.2208 -9.1003 -9.1003 -9.0183 -9.0183 -8.8663 -8.8663 0.6407 0.6407 3.0982 3.0982 3.4558 3.4558 3.7824 3.7824 3.9073 3.9073 4.2188 4.2188 6.7218 6.7218 6.8166 6.8166 6.8582 6.8582 9.1846 9.1846 9.2432 9.2432 11.1669 11.1669 12.0513 12.0513 k = 0.1793 0.1035 0.2929 ( 3491 PWs) bands (ev): -27.3169 -27.3169 -27.2477 -27.2477 -10.2798 -10.2798 -10.0824 -10.0824 -9.2210 -9.2210 -9.1096 -9.1096 -9.0056 -9.0056 -8.8646 -8.8646 0.5812 0.5812 3.1199 3.1199 3.4483 3.4483 3.7787 3.7787 3.8976 3.8976 4.1874 4.1874 6.7301 6.7301 6.8204 6.8204 6.8619 6.8619 9.2129 9.2129 9.2474 9.2474 11.2451 11.2451 12.1245 12.1245 k = 0.1712 0.0988 0.2796 ( 3487 PWs) bands (ev): -27.3187 -27.3187 -27.2461 -27.2461 -10.2826 -10.2826 -10.0752 -10.0752 -9.2211 -9.2211 -9.1186 -9.1186 -8.9930 -8.9930 -8.8628 -8.8628 0.5227 0.5227 3.1426 3.1426 3.4420 3.4420 3.7740 3.7740 3.8851 3.8851 4.1558 4.1558 6.7392 6.7392 6.8241 6.8241 6.8656 6.8656 9.2375 9.2375 9.2528 9.2528 11.3304 11.3304 12.1194 12.1194 k = 0.1630 0.0941 0.2662 ( 3479 PWs) bands (ev): -27.3204 -27.3204 -27.2445 -27.2445 -10.2855 -10.2855 -10.0681 -10.0681 -9.2211 -9.2211 -9.1272 -9.1272 -8.9806 -8.9806 -8.8609 -8.8609 0.4654 0.4654 3.1662 3.1662 3.4368 3.4368 3.7683 3.7683 3.8702 3.8702 4.1240 4.1240 6.7487 6.7487 6.8277 6.8277 6.8691 6.8691 9.2553 9.2553 9.2622 9.2622 11.4213 11.4213 12.0691 12.0691 k = 0.1549 0.0894 0.2529 ( 3481 PWs) bands (ev): -27.3221 -27.3221 -27.2429 -27.2429 -10.2882 -10.2882 -10.0613 -10.0613 -9.2210 -9.2210 -9.1355 -9.1355 -8.9684 -8.9684 -8.8591 -8.8591 0.4095 0.4095 3.1903 3.1903 3.4326 3.4326 3.7617 3.7617 3.8533 3.8533 4.0922 4.0922 6.7585 6.7585 6.8312 6.8312 6.8725 6.8725 9.2630 9.2630 9.2788 9.2788 11.5138 11.5138 12.0139 12.0139 k = 0.1467 0.0847 0.2396 ( 3491 PWs) bands (ev): -27.3237 -27.3237 -27.2415 -27.2415 -10.2910 -10.2910 -10.0547 -10.0547 -9.2208 -9.2208 -9.1435 -9.1435 -8.9564 -8.9564 -8.8572 -8.8572 0.3551 0.3551 3.2148 3.2148 3.4295 3.4295 3.7543 3.7543 3.8347 3.8347 4.0603 4.0603 6.7684 6.7684 6.8346 6.8346 6.8757 6.8757 9.2696 9.2696 9.2939 9.2939 11.5971 11.5971 11.9691 11.9691 k = 0.1386 0.0800 0.2263 ( 3495 PWs) bands (ev): -27.3253 -27.3253 -27.2400 -27.2400 -10.2936 -10.2936 -10.0483 -10.0483 -9.2206 -9.2206 -9.1510 -9.1510 -8.9448 -8.9448 -8.8553 -8.8553 0.3026 0.3026 3.2397 3.2397 3.4275 3.4275 3.7461 3.7461 3.8149 3.8149 4.0285 4.0285 6.7783 6.7783 6.8378 6.8378 6.8788 6.8788 9.2763 9.2763 9.3066 9.3066 11.6443 11.6443 11.9638 11.9638 k = 0.1304 0.0753 0.2130 ( 3501 PWs) bands (ev): -27.3268 -27.3268 -27.2387 -27.2387 -10.2962 -10.2962 -10.0422 -10.0422 -9.2203 -9.2203 -9.1582 -9.1582 -8.9335 -8.9335 -8.8534 -8.8534 0.2520 0.2520 3.2646 3.2646 3.4267 3.4267 3.7374 3.7374 3.7942 3.7942 3.9969 3.9969 6.7880 6.7880 6.8409 6.8409 6.8818 6.8818 9.2830 9.2830 9.3169 9.3169 11.6307 11.6307 12.0239 12.0239 k = 0.1223 0.0706 0.1997 ( 3501 PWs) bands (ev): -27.3282 -27.3282 -27.2374 -27.2374 -10.2987 -10.2987 -10.0364 -10.0364 -9.2200 -9.2200 -9.1650 -9.1650 -8.9227 -8.9227 -8.8515 -8.8515 0.2037 0.2037 3.2896 3.2896 3.4271 3.4271 3.7282 3.7282 3.7729 3.7729 3.9656 3.9656 6.7974 6.7974 6.8439 6.8439 6.8848 6.8848 9.2897 9.2897 9.3252 9.3252 11.5769 11.5769 12.1301 12.1301 k = 0.1141 0.0659 0.1864 ( 3511 PWs) bands (ev): -27.3295 -27.3295 -27.2361 -27.2361 -10.3011 -10.3011 -10.0308 -10.0308 -9.2196 -9.2196 -9.1715 -9.1715 -8.9122 -8.9122 -8.8496 -8.8496 0.1576 0.1576 3.3143 3.3143 3.4286 3.4286 3.7185 3.7185 3.7515 3.7515 3.9347 3.9347 6.8063 6.8063 6.8467 6.8467 6.8876 6.8876 9.2963 9.2963 9.3318 9.3318 11.5079 11.5079 12.2580 12.2580 k = 0.1060 0.0612 0.1731 ( 3503 PWs) bands (ev): -27.3308 -27.3308 -27.2350 -27.2350 -10.3033 -10.3033 -10.0256 -10.0256 -9.2192 -9.2192 -9.1775 -9.1775 -8.9023 -8.9023 -8.8478 -8.8478 0.1140 0.1140 3.3387 3.3387 3.4314 3.4314 3.7086 3.7086 3.7303 3.7303 3.9043 3.9043 6.8149 6.8149 6.8494 6.8494 6.8904 6.8904 9.3027 9.3027 9.3369 9.3369 11.4343 11.4343 12.3974 12.3974 k = 0.0978 0.0565 0.1597 ( 3507 PWs) bands (ev): -27.3320 -27.3320 -27.2339 -27.2339 -10.3054 -10.3054 -10.0207 -10.0207 -9.2188 -9.2188 -9.1831 -9.1831 -8.8928 -8.8928 -8.8460 -8.8460 0.0731 0.0731 3.3626 3.3626 3.4353 3.4353 3.6980 3.6980 3.7099 3.7099 3.8743 3.8743 6.8228 6.8228 6.8519 6.8519 6.8930 6.8930 9.3088 9.3088 9.3408 9.3408 11.3606 11.3606 12.5442 12.5442 k = 0.0897 0.0518 0.1464 ( 3517 PWs) bands (ev): -27.3331 -27.3331 -27.2328 -27.2328 -10.3074 -10.3074 -10.0161 -10.0161 -9.2184 -9.2184 -9.1882 -9.1882 -8.8840 -8.8840 -8.8444 -8.8444 0.0349 0.0349 3.3857 3.3857 3.4405 3.4405 3.6850 3.6850 3.6924 3.6924 3.8450 3.8450 6.8300 6.8300 6.8541 6.8541 6.8956 6.8956 9.3146 9.3146 9.3436 9.3436 11.2891 11.2891 12.6961 12.6961 k = 0.0815 0.0471 0.1331 ( 3517 PWs) bands (ev): -27.3342 -27.3342 -27.2319 -27.2319 -10.3093 -10.3093 -10.0119 -10.0119 -9.2180 -9.2180 -9.1930 -9.1930 -8.8758 -8.8758 -8.8428 -8.8428 -0.0004 -0.0004 3.4079 3.4079 3.4470 3.4470 3.6677 3.6677 3.6803 3.6803 3.8164 3.8164 6.8366 6.8366 6.8562 6.8562 6.8980 6.8980 9.3201 9.3201 9.3457 9.3457 11.2212 11.2212 12.8515 12.8515 k = 0.0734 0.0424 0.1198 ( 3505 PWs) bands (ev): -27.3351 -27.3351 -27.2311 -27.2311 -10.3110 -10.3110 -10.0081 -10.0081 -9.2177 -9.2177 -9.1973 -9.1973 -8.8682 -8.8682 -8.8413 -8.8413 -0.0327 -0.0327 3.4291 3.4291 3.4549 3.4549 3.6500 3.6500 3.6698 3.6698 3.7885 3.7885 6.8425 6.8425 6.8582 6.8582 6.9005 6.9005 9.3252 9.3252 9.3471 9.3471 11.1578 11.1578 13.0093 13.0093 k = 0.0652 0.0377 0.1065 ( 3491 PWs) bands (ev): -27.3359 -27.3359 -27.2303 -27.2303 -10.3125 -10.3125 -10.0046 -10.0046 -9.2173 -9.2173 -9.2011 -9.2011 -8.8613 -8.8613 -8.8399 -8.8399 -0.0618 -0.0618 3.4487 3.4487 3.4645 3.4645 3.6334 3.6334 3.6597 3.6597 3.7614 3.7614 6.8478 6.8478 6.8599 6.8599 6.9027 6.9027 9.3299 9.3299 9.3480 9.3480 11.0996 11.0996 13.1680 13.1680 k = 0.0571 0.0329 0.0932 ( 3491 PWs) bands (ev): -27.3367 -27.3367 -27.2296 -27.2296 -10.3139 -10.3139 -10.0015 -10.0015 -9.2170 -9.2170 -9.2045 -9.2045 -8.8551 -8.8551 -8.8387 -8.8387 -0.0878 -0.0878 3.4657 3.4657 3.4767 3.4767 3.6182 3.6182 3.6498 3.6498 3.7351 3.7351 6.8523 6.8523 6.8614 6.8614 6.9048 6.9048 9.3340 9.3340 9.3484 9.3484 11.0473 11.0473 13.3263 13.3263 k = 0.0489 0.0282 0.0799 ( 3491 PWs) bands (ev): -27.3373 -27.3373 -27.2290 -27.2290 -10.3151 -10.3151 -9.9988 -9.9988 -9.2167 -9.2167 -9.2075 -9.2075 -8.8497 -8.8497 -8.8376 -8.8376 -0.1105 -0.1105 3.4797 3.4797 3.4918 3.4918 3.6049 3.6049 3.6400 3.6400 3.7098 3.7098 6.8561 6.8561 6.8628 6.8628 6.9067 6.9067 9.3376 9.3376 9.3486 9.3486 11.0011 11.0011 13.4826 13.4826 k = 0.0408 0.0235 0.0666 ( 3495 PWs) bands (ev): -27.3379 -27.3379 -27.2285 -27.2285 -10.3161 -10.3161 -9.9965 -9.9965 -9.2164 -9.2164 -9.2100 -9.2100 -8.8451 -8.8451 -8.8366 -8.8366 -0.1298 -0.1298 3.4927 3.4927 3.5078 3.5078 3.5934 3.5934 3.6302 3.6302 3.6854 3.6854 6.8593 6.8593 6.8638 6.8638 6.9084 6.9084 9.3407 9.3407 9.3485 9.3485 10.9616 10.9616 13.6346 13.6346 k = 0.0326 0.0188 0.0532 ( 3491 PWs) bands (ev): -27.3384 -27.3384 -27.2281 -27.2281 -10.3169 -10.3169 -9.9947 -9.9947 -9.2162 -9.2162 -9.2121 -9.2121 -8.8413 -8.8413 -8.8358 -8.8358 -0.1457 -0.1457 3.5060 3.5060 3.5232 3.5232 3.5840 3.5840 3.6205 3.6205 3.6622 3.6622 6.8619 6.8619 6.8648 6.8648 6.9098 6.9098 9.3433 9.3433 9.3484 9.3484 10.9288 10.9288 13.7790 13.7790 k = 0.0245 0.0141 0.0399 ( 3487 PWs) bands (ev): -27.3387 -27.3387 -27.2278 -27.2278 -10.3176 -10.3176 -9.9932 -9.9932 -9.2160 -9.2160 -9.2137 -9.2137 -8.8383 -8.8383 -8.8352 -8.8352 -0.1581 -0.1581 3.5195 3.5195 3.5377 3.5377 3.5772 3.5772 3.6108 3.6108 3.6400 3.6400 6.8639 6.8639 6.8655 6.8655 6.9110 6.9110 9.3453 9.3453 9.3482 9.3482 10.9032 10.9032 13.9102 13.9102 k = 0.0163 0.0094 0.0266 ( 3483 PWs) bands (ev): -27.3390 -27.3390 -27.2275 -27.2275 -10.3181 -10.3181 -9.9921 -9.9921 -9.2159 -9.2159 -9.2148 -9.2148 -8.8361 -8.8361 -8.8348 -8.8348 -0.1670 -0.1670 3.5325 3.5325 3.5514 3.5514 3.5733 3.5733 3.6011 3.6011 3.6191 3.6191 6.8653 6.8653 6.8660 6.8660 6.9118 6.9118 9.3467 9.3467 9.3480 9.3480 10.8847 10.8847 13.9782 13.9782 k = 0.0082 0.0047 0.0133 ( 3479 PWs) bands (ev): -27.3391 -27.3391 -27.2274 -27.2274 -10.3184 -10.3184 -9.9915 -9.9915 -9.2158 -9.2158 -9.2155 -9.2155 -8.8348 -8.8348 -8.8345 -8.8345 -0.1723 -0.1723 3.5424 3.5424 3.5651 3.5651 3.5737 3.5737 3.5918 3.5918 3.5999 3.5999 6.8661 6.8661 6.8663 6.8663 6.9123 6.9123 9.3476 9.3476 9.3479 9.3479 10.8736 10.8736 14.0007 14.0007 k = 0.0000 0.0000 0.0000 ( 3479 PWs) bands (ev): -27.3392 -27.3392 -27.2273 -27.2273 -10.3185 -10.3185 -9.9913 -9.9913 -9.2158 -9.2158 -9.2158 -9.2158 -8.8344 -8.8344 -8.8344 -8.8344 -0.1741 -0.1741 3.5459 3.5459 3.5765 3.5765 3.5765 3.5765 3.5862 3.5862 3.5862 3.5862 6.8664 6.8664 6.8664 6.8664 6.9125 6.9125 9.3479 9.3479 9.3479 9.3479 10.8699 10.8699 14.0081 14.0081 k = 0.0000 0.0000 0.0000 ( 3479 PWs) bands (ev): -27.3392 -27.3392 -27.2273 -27.2273 -10.3185 -10.3185 -9.9913 -9.9913 -9.2158 -9.2158 -9.2158 -9.2158 -8.8344 -8.8344 -8.8344 -8.8344 -0.1741 -0.1741 3.5459 3.5459 3.5765 3.5765 3.5765 3.5765 3.5862 3.5862 3.5862 3.5862 6.8664 6.8664 6.8664 6.8664 6.9125 6.9125 9.3479 9.3479 9.3479 9.3479 10.8699 10.8699 14.0081 14.0081 k = 0.0132 0.0076 0.0054 ( 3479 PWs) bands (ev): -27.3391 -27.3391 -27.2274 -27.2274 -10.3184 -10.3184 -9.9915 -9.9915 -9.2157 -9.2157 -9.2156 -9.2156 -8.8347 -8.8347 -8.8346 -8.8346 -0.1723 -0.1723 3.5427 3.5427 3.5659 3.5659 3.5718 3.5718 3.5943 3.5943 3.5982 3.5982 6.8661 6.8661 6.8663 6.8663 6.9124 6.9124 9.3478 9.3478 9.3478 9.3478 10.8736 10.8736 14.0009 14.0009 k = 0.0263 0.0152 0.0107 ( 3485 PWs) bands (ev): -27.3390 -27.3390 -27.2275 -27.2275 -10.3181 -10.3181 -9.9921 -9.9921 -9.2155 -9.2155 -9.2153 -9.2153 -8.8356 -8.8356 -8.8352 -8.8352 -0.1671 -0.1671 3.5351 3.5351 3.5528 3.5528 3.5659 3.5659 3.6084 3.6084 3.6152 3.6152 6.8653 6.8653 6.8660 6.8660 6.9118 6.9118 9.3474 9.3474 9.3475 9.3475 10.8844 10.8844 13.9794 13.9794 k = 0.0395 0.0228 0.0161 ( 3491 PWs) bands (ev): -27.3387 -27.3387 -27.2277 -27.2277 -10.3176 -10.3176 -9.9932 -9.9932 -9.2151 -9.2151 -9.2146 -9.2146 -8.8372 -8.8372 -8.8362 -8.8362 -0.1584 -0.1584 3.5260 3.5260 3.5408 3.5408 3.5594 3.5594 3.6249 3.6249 3.6337 3.6337 6.8640 6.8640 6.8654 6.8654 6.9110 6.9110 9.3467 9.3467 9.3469 9.3469 10.9024 10.9024 13.9224 13.9224 k = 0.0526 0.0304 0.0215 ( 3491 PWs) bands (ev): -27.3384 -27.3384 -27.2281 -27.2281 -10.3170 -10.3170 -9.9946 -9.9946 -9.2146 -9.2146 -9.2137 -9.2137 -8.8393 -8.8393 -8.8376 -8.8376 -0.1463 -0.1463 3.5169 3.5169 3.5300 3.5300 3.5515 3.5515 3.6432 3.6432 3.6536 3.6536 6.8621 6.8621 6.8646 6.8646 6.9098 6.9098 9.3458 9.3458 9.3462 9.3462 10.9273 10.9273 13.8001 13.8001 k = 0.0658 0.0380 0.0269 ( 3491 PWs) bands (ev): -27.3379 -27.3379 -27.2285 -27.2285 -10.3161 -10.3161 -9.9964 -9.9964 -9.2140 -9.2140 -9.2126 -9.2126 -8.8420 -8.8420 -8.8394 -8.8394 -0.1308 -0.1308 3.5084 3.5084 3.5205 3.5205 3.5419 3.5419 3.6630 3.6630 3.6748 3.6748 6.8598 6.8598 6.8637 6.8637 6.9084 6.9084 9.3446 9.3446 9.3453 9.3453 10.9591 10.9591 13.6641 13.6642 k = 0.0789 0.0456 0.0322 ( 3494 PWs) bands (ev): -27.3374 -27.3374 -27.2290 -27.2290 -10.3151 -10.3151 -9.9986 -9.9986 -9.2132 -9.2132 -9.2112 -9.2112 -8.8453 -8.8453 -8.8416 -8.8416 -0.1119 -0.1119 3.5008 3.5008 3.5122 3.5122 3.5306 3.5306 3.6840 3.6840 3.6972 3.6972 6.8568 6.8568 6.8625 6.8625 6.9067 6.9067 9.3433 9.3433 9.3442 9.3442 10.9973 10.9973 13.5208 13.5209 k = 0.0921 0.0532 0.0376 ( 3491 PWs) bands (ev): -27.3367 -27.3367 -27.2296 -27.2296 -10.3139 -10.3139 -10.0012 -10.0012 -9.2123 -9.2123 -9.2095 -9.2095 -8.8492 -8.8492 -8.8442 -8.8442 -0.0898 -0.0898 3.4939 3.4939 3.5051 3.5051 3.5177 3.5177 3.7064 3.7064 3.7208 3.7208 6.8532 6.8532 6.8611 6.8611 6.9048 6.9048 9.3417 9.3417 9.3430 9.3430 11.0416 11.0416 13.3742 13.3742 k = 0.1053 0.0608 0.0430 ( 3494 PWs) bands (ev): -27.3360 -27.3360 -27.2302 -27.2302 -10.3125 -10.3125 -10.0042 -10.0042 -9.2112 -9.2112 -9.2076 -9.2076 -8.8536 -8.8536 -8.8471 -8.8471 -0.0644 -0.0644 3.4872 3.4872 3.4992 3.4992 3.5036 3.5036 3.7298 3.7298 3.7456 3.7456 6.8490 6.8490 6.8596 6.8596 6.9026 6.9026 9.3400 9.3400 9.3417 9.3417 11.0916 11.0916 13.2263 13.2263 k = 0.1184 0.0684 0.0483 ( 3494 PWs) bands (ev): -27.3352 -27.3352 -27.2310 -27.2310 -10.3109 -10.3109 -10.0076 -10.0076 -9.2099 -9.2099 -9.2054 -9.2054 -8.8585 -8.8585 -8.8505 -8.8505 -0.0359 -0.0359 3.4782 3.4782 3.4911 3.4911 3.4944 3.4944 3.7543 3.7543 3.7714 3.7714 6.8442 6.8442 6.8579 6.8579 6.9003 6.9003 9.3381 9.3381 9.3402 9.3402 11.1465 11.1465 13.0788 13.0788 k = 0.1316 0.0760 0.0537 ( 3506 PWs) bands (ev): -27.3342 -27.3342 -27.2318 -27.2318 -10.3092 -10.3092 -10.0112 -10.0112 -9.2085 -9.2085 -9.2030 -9.2030 -8.8639 -8.8639 -8.8541 -8.8541 -0.0044 -0.0044 3.4627 3.4627 3.4844 3.4844 3.4907 3.4907 3.7798 3.7798 3.7982 3.7982 6.8388 6.8388 6.8559 6.8559 6.8977 6.8977 9.3360 9.3360 9.3386 9.3386 11.2056 11.2056 12.9325 12.9325 k = 0.1447 0.0836 0.0591 ( 3506 PWs) bands (ev): -27.3332 -27.3332 -27.2328 -27.2328 -10.3072 -10.3072 -10.0153 -10.0153 -9.2070 -9.2070 -9.2004 -9.2004 -8.8698 -8.8698 -8.8582 -8.8582 0.0301 0.0301 3.4432 3.4432 3.4810 3.4810 3.4881 3.4881 3.8063 3.8063 3.8260 3.8260 6.8328 6.8328 6.8537 6.8537 6.8950 6.8950 9.3338 9.3338 9.3369 9.3369 11.2678 11.2678 12.7886 12.7886 k = 0.1579 0.0912 0.0645 ( 3506 PWs) bands (ev): -27.3321 -27.3321 -27.2338 -27.2338 -10.3051 -10.3051 -10.0196 -10.0196 -9.2053 -9.2053 -9.1974 -9.1974 -8.8760 -8.8760 -8.8625 -8.8625 0.0674 0.0674 3.4215 3.4215 3.4791 3.4791 3.4865 3.4865 3.8336 3.8336 3.8547 3.8547 6.8261 6.8261 6.8514 6.8514 6.8922 6.8922 9.3316 9.3316 9.3352 9.3352 11.3315 11.3315 12.6477 12.6477 k = 0.1711 0.0988 0.0698 ( 3497 PWs) bands (ev): -27.3309 -27.3309 -27.2349 -27.2349 -10.3028 -10.3028 -10.0243 -10.0243 -9.2034 -9.2034 -9.1943 -9.1943 -8.8827 -8.8827 -8.8672 -8.8672 0.1075 0.1075 3.3981 3.3981 3.4783 3.4783 3.4858 3.4858 3.8617 3.8617 3.8842 3.8842 6.8188 6.8188 6.8489 6.8489 6.8894 6.8894 9.3293 9.3293 9.3334 9.3334 11.3948 11.3948 12.5111 12.5111 k = 0.1842 0.1064 0.0752 ( 3497 PWs) bands (ev): -27.3296 -27.3296 -27.2361 -27.2361 -10.3003 -10.3003 -10.0292 -10.0292 -9.2014 -9.2014 -9.1909 -9.1909 -8.8898 -8.8898 -8.8722 -8.8722 0.1500 0.1500 3.3731 3.3731 3.4783 3.4783 3.4860 3.4860 3.8904 3.8904 3.9144 3.9144 6.8109 6.8109 6.8463 6.8463 6.8863 6.8863 9.3270 9.3270 9.3316 9.3316 11.4547 11.4547 12.3799 12.3799 k = 0.1974 0.1140 0.0806 ( 3503 PWs) bands (ev): -27.3283 -27.3283 -27.2373 -27.2373 -10.2976 -10.2976 -10.0345 -10.0345 -9.1992 -9.1992 -9.1872 -9.1872 -8.8972 -8.8972 -8.8775 -8.8775 0.1949 0.1949 3.3467 3.3467 3.4792 3.4792 3.4870 3.4870 3.9196 3.9196 3.9451 3.9451 6.8024 6.8024 6.8434 6.8434 6.8832 6.8832 9.3246 9.3246 9.3298 9.3298 11.5071 11.5071 12.2562 12.2562 k = 0.2105 0.1215 0.0859 ( 3494 PWs) bands (ev): -27.3268 -27.3268 -27.2386 -27.2386 -10.2948 -10.2948 -10.0399 -10.0399 -9.1968 -9.1968 -9.1833 -9.1833 -8.9049 -8.9049 -8.8831 -8.8831 0.2421 0.2421 3.3189 3.3189 3.4808 3.4808 3.4888 3.4888 3.9494 3.9494 3.9764 3.9764 6.7934 6.7934 6.8405 6.8405 6.8800 6.8800 9.3222 9.3222 9.3281 9.3281 11.5461 11.5461 12.1432 12.1432 k = 0.2237 0.1291 0.0913 ( 3494 PWs) bands (ev): -27.3253 -27.3253 -27.2400 -27.2400 -10.2917 -10.2917 -10.0456 -10.0456 -9.1942 -9.1942 -9.1792 -9.1792 -8.9128 -8.9128 -8.8890 -8.8890 0.2913 0.2913 3.2898 3.2898 3.4830 3.4830 3.4912 3.4912 3.9794 3.9794 4.0080 4.0080 6.7839 6.7839 6.8373 6.8373 6.8767 6.8767 9.3198 9.3198 9.3262 9.3262 11.5635 11.5635 12.0456 12.0456 k = 0.2368 0.1367 0.0967 ( 3497 PWs) bands (ev): -27.3237 -27.3237 -27.2415 -27.2415 -10.2885 -10.2885 -10.0516 -10.0516 -9.1915 -9.1915 -9.1749 -9.1749 -8.9211 -8.9211 -8.8951 -8.8951 0.3424 0.3424 3.2594 3.2594 3.4858 3.4858 3.4942 3.4942 4.0097 4.0097 4.0398 4.0398 6.7741 6.7741 6.8341 6.8341 6.8734 6.8734 9.3174 9.3174 9.3244 9.3244 11.5509 11.5509 11.9686 11.9686 k = 0.2500 0.1443 0.1021 ( 3497 PWs) bands (ev): -27.3221 -27.3221 -27.2431 -27.2431 -10.2851 -10.2851 -10.0577 -10.0577 -9.1885 -9.1885 -9.1703 -9.1703 -8.9295 -8.9295 -8.9014 -8.9014 0.3951 0.3951 3.2279 3.2279 3.4891 3.4891 3.4977 3.4977 4.0400 4.0400 4.0717 4.0717 6.7639 6.7639 6.8307 6.8307 6.8700 6.8700 9.3150 9.3150 9.3226 9.3226 11.5057 11.5057 11.9129 11.9129 k = 0.2632 0.1519 0.1074 ( 3488 PWs) bands (ev): -27.3203 -27.3203 -27.2447 -27.2447 -10.2815 -10.2815 -10.0640 -10.0640 -9.1854 -9.1854 -9.1654 -9.1654 -8.9380 -8.9380 -8.9080 -8.9080 0.4493 0.4493 3.1953 3.1953 3.4929 3.4929 3.5017 3.5017 4.0703 4.0703 4.1036 4.1036 6.7535 6.7535 6.8273 6.8273 6.8666 6.8666 9.3126 9.3126 9.3208 9.3208 11.4353 11.4353 11.8703 11.8703 k = 0.2763 0.1595 0.1128 ( 3482 PWs) bands (ev): -27.3185 -27.3185 -27.2463 -27.2463 -10.2777 -10.2777 -10.0705 -10.0705 -9.1821 -9.1821 -9.1604 -9.1604 -8.9467 -8.9467 -8.9148 -8.9148 0.5046 0.5046 3.1617 3.1617 3.4970 3.4970 3.5061 3.5061 4.1003 4.1003 4.1352 4.1352 6.7429 6.7429 6.8237 6.8237 6.8631 6.8631 9.3103 9.3103 9.3190 9.3190 11.3512 11.3512 11.8312 11.8312 k = 0.2895 0.1671 0.1182 ( 3482 PWs) bands (ev): -27.3167 -27.3167 -27.2481 -27.2481 -10.2737 -10.2737 -10.0771 -10.0771 -9.1785 -9.1785 -9.1551 -9.1551 -8.9556 -8.9556 -8.9218 -8.9218 0.5609 0.5609 3.1273 3.1273 3.5014 3.5014 3.5108 3.5108 4.1299 4.1299 4.1664 4.1664 6.7322 6.7322 6.8202 6.8202 6.8597 6.8597 9.3079 9.3079 9.3171 9.3171 11.2616 11.2616 11.7905 11.7905 k = 0.3026 0.1747 0.1235 ( 3470 PWs) bands (ev): -27.3148 -27.3148 -27.2499 -27.2499 -10.2696 -10.2696 -10.0838 -10.0838 -9.1748 -9.1748 -9.1497 -9.1497 -8.9644 -8.9644 -8.9290 -8.9290 0.6178 0.6178 3.0920 3.0920 3.5060 3.5060 3.5156 3.5156 4.1591 4.1591 4.1972 4.1972 6.7215 6.7215 6.8166 6.8166 6.8563 6.8563 9.3056 9.3056 9.3153 9.3153 11.1712 11.1712 11.7468 11.7468 k = 0.3158 0.1823 0.1289 ( 3476 PWs) bands (ev): -27.3128 -27.3128 -27.2517 -27.2517 -10.2653 -10.2653 -10.0907 -10.0907 -9.1709 -9.1709 -9.1440 -9.1440 -8.9734 -8.9734 -8.9363 -8.9363 0.6749 0.6749 3.0561 3.0561 3.5106 3.5106 3.5205 3.5205 4.1874 4.1874 4.2271 4.2271 6.7108 6.7108 6.8130 6.8130 6.8529 6.8529 9.3032 9.3032 9.3134 9.3134 11.0827 11.0827 11.7009 11.7009 k = 0.3289 0.1899 0.1343 ( 3482 PWs) bands (ev): -27.3108 -27.3108 -27.2536 -27.2536 -10.2608 -10.2608 -10.0976 -10.0976 -9.1667 -9.1667 -9.1381 -9.1381 -8.9823 -8.9823 -8.9438 -8.9438 0.7320 0.7320 3.0198 3.0198 3.5154 3.5154 3.5255 3.5255 4.2149 4.2149 4.2561 4.2561 6.7004 6.7004 6.8093 6.8093 6.8496 6.8496 9.3009 9.3009 9.3114 9.3114 10.9976 10.9976 11.6540 11.6540 k = 0.3421 0.1975 0.1397 ( 3482 PWs) bands (ev): -27.3087 -27.3087 -27.2556 -27.2556 -10.2562 -10.2562 -10.1046 -10.1046 -9.1624 -9.1624 -9.1320 -9.1320 -8.9913 -8.9913 -8.9514 -8.9514 0.7886 0.7886 2.9833 2.9833 3.5201 3.5201 3.5305 3.5305 4.2413 4.2413 4.2841 4.2841 6.6902 6.6902 6.8058 6.8058 6.8464 6.8464 9.2985 9.2985 9.3094 9.3094 10.9168 10.9168 11.6073 11.6073 k = 0.3553 0.2051 0.1450 ( 3476 PWs) bands (ev): -27.3066 -27.3066 -27.2576 -27.2576 -10.2514 -10.2514 -10.1117 -10.1117 -9.1578 -9.1578 -9.1258 -9.1258 -9.0002 -9.0002 -8.9591 -8.9591 0.8444 0.8444 2.9468 2.9468 3.5247 3.5247 3.5355 3.5355 4.2665 4.2665 4.3107 4.3107 6.6805 6.6805 6.8024 6.8024 6.8433 6.8433 9.2962 9.2962 9.3074 9.3074 10.8411 10.8411 11.5620 11.5620 k = 0.3684 0.2127 0.1504 ( 3470 PWs) bands (ev): -27.3045 -27.3045 -27.2596 -27.2596 -10.2464 -10.2464 -10.1187 -10.1187 -9.1530 -9.1530 -9.1193 -9.1193 -9.0090 -9.0090 -8.9669 -8.9669 0.8987 0.8987 2.9106 2.9106 3.5292 3.5292 3.5402 3.5402 4.2903 4.2903 4.3359 4.3359 6.6713 6.6713 6.7991 6.7991 6.8404 6.8404 9.2939 9.2939 9.3054 9.3054 10.7708 10.7708 11.5189 11.5189 k = 0.3816 0.2203 0.1558 ( 3482 PWs) bands (ev): -27.3023 -27.3023 -27.2617 -27.2617 -10.2412 -10.2412 -10.1258 -10.1258 -9.1480 -9.1480 -9.1127 -9.1127 -9.0178 -9.0178 -8.9748 -8.9748 0.9512 0.9512 2.8752 2.8752 3.5334 3.5334 3.5446 3.5446 4.3124 4.3124 4.3593 4.3593 6.6626 6.6626 6.7960 6.7960 6.8376 6.8376 9.2917 9.2917 9.3034 9.3034 10.7063 10.7063 11.4786 11.4786 k = 0.3947 0.2279 0.1612 ( 3477 PWs) bands (ev): -27.3001 -27.3001 -27.2639 -27.2639 -10.2359 -10.2359 -10.1329 -10.1329 -9.1428 -9.1428 -9.1059 -9.1059 -9.0264 -9.0264 -8.9827 -8.9827 1.0011 1.0011 2.8409 2.8409 3.5374 3.5374 3.5488 3.5488 4.3328 4.3328 4.3809 4.3809 6.6546 6.6546 6.7930 6.7930 6.8350 6.8350 9.2896 9.2896 9.3015 9.3015 10.6480 10.6480 11.4416 11.4416 k = 0.4079 0.2355 0.1665 ( 3477 PWs) bands (ev): -27.2979 -27.2979 -27.2660 -27.2660 -10.2304 -10.2304 -10.1399 -10.1399 -9.1373 -9.1373 -9.0989 -9.0989 -9.0349 -9.0349 -8.9907 -8.9907 1.0478 1.0478 2.8084 2.8084 3.5410 3.5410 3.5527 3.5527 4.3512 4.3512 4.4004 4.4004 6.6474 6.6474 6.7903 6.7903 6.8326 6.8326 9.2876 9.2876 9.2996 9.2996 10.5960 10.5960 11.4084 11.4084 k = 0.4211 0.2431 0.1719 ( 3486 PWs) bands (ev): -27.2956 -27.2956 -27.2682 -27.2682 -10.2248 -10.2248 -10.1469 -10.1469 -9.1317 -9.1317 -9.0918 -9.0918 -9.0433 -9.0433 -8.9987 -8.9987 1.0906 1.0906 2.7781 2.7781 3.5442 3.5442 3.5561 3.5561 4.3674 4.3674 4.4177 4.4177 6.6408 6.6408 6.7878 6.7878 6.8304 6.8304 9.2858 9.2858 9.2978 9.2978 10.5505 10.5505 11.3791 11.3791 k = 0.4342 0.2507 0.1773 ( 3486 PWs) bands (ev): -27.2934 -27.2934 -27.2705 -27.2705 -10.2190 -10.2190 -10.1539 -10.1539 -9.1259 -9.1259 -9.0846 -9.0846 -9.0514 -9.0514 -9.0067 -9.0067 1.1287 1.1287 2.7508 2.7508 3.5471 3.5471 3.5591 3.5591 4.3815 4.3815 4.4326 4.4326 6.6352 6.6352 6.7857 6.7857 6.8286 6.8286 9.2841 9.2841 9.2962 9.2962 10.5118 10.5118 11.3541 11.3541 k = 0.4474 0.2583 0.1826 ( 3486 PWs) bands (ev): -27.2911 -27.2911 -27.2727 -27.2727 -10.2131 -10.2131 -10.1608 -10.1608 -9.1199 -9.1199 -9.0772 -9.0772 -9.0593 -9.0593 -9.0147 -9.0147 1.1614 1.1614 2.7271 2.7271 3.5494 3.5494 3.5616 3.5616 4.3932 4.3932 4.4451 4.4451 6.6306 6.6306 6.7839 6.7839 6.8270 6.8270 9.2827 9.2827 9.2948 9.2948 10.4799 10.4799 11.3334 11.3334 k = 0.4605 0.2659 0.1880 ( 3477 PWs) bands (ev): -27.2888 -27.2888 -27.2750 -27.2750 -10.2071 -10.2071 -10.1676 -10.1676 -9.1139 -9.1139 -9.0697 -9.0697 -9.0668 -9.0668 -9.0227 -9.0227 1.1878 1.1878 2.7078 2.7078 3.5514 3.5514 3.5636 3.5636 4.4024 4.4024 4.4549 4.4549 6.6271 6.6271 6.7825 6.7825 6.8258 6.8258 9.2816 9.2816 9.2937 9.2937 10.4550 10.4550 11.3173 11.3173 k = 0.4737 0.2735 0.1934 ( 3471 PWs) bands (ev): -27.2865 -27.2865 -27.2772 -27.2772 -10.2010 -10.2010 -10.1742 -10.1742 -9.1079 -9.1079 -9.0738 -9.0738 -9.0621 -9.0621 -9.0306 -9.0306 1.2073 1.2073 2.6934 2.6934 3.5527 3.5527 3.5651 3.5651 4.4091 4.4091 4.4619 4.4619 6.6245 6.6245 6.7814 6.7814 6.8250 6.8250 9.2808 9.2808 9.2929 9.2929 10.4372 10.4372 11.3057 11.3057 k = 0.4868 0.2811 0.1988 ( 3471 PWs) bands (ev): -27.2842 -27.2842 -27.2795 -27.2795 -10.1950 -10.1950 -10.1806 -10.1806 -9.1028 -9.1028 -9.0796 -9.0796 -9.0545 -9.0545 -9.0384 -9.0384 1.2192 1.2192 2.6846 2.6846 3.5536 3.5536 3.5659 3.5659 4.4131 4.4131 4.4662 4.4662 6.6229 6.6229 6.7808 6.7808 6.8244 6.8244 9.2802 9.2802 9.2924 9.2924 10.4264 10.4264 11.2987 11.2987 k = 0.5000 0.2887 0.2041 ( 3498 PWs) bands (ev): -27.2820 -27.2820 -27.2817 -27.2817 -10.1909 -10.1909 -10.1848 -10.1848 -9.1003 -9.1003 -9.0823 -9.0823 -9.0484 -9.0484 -9.0447 -9.0447 1.2232 1.2232 2.6815 2.6815 3.5538 3.5538 3.5662 3.5662 4.4144 4.4144 4.4676 4.4676 6.6223 6.6223 6.7805 6.7805 6.8241 6.8241 9.2800 9.2800 9.2921 9.2921 10.4228 10.4228 11.2964 11.2964 k = 0.5000 0.2887 0.2041 ( 3498 PWs) bands (ev): -27.2820 -27.2820 -27.2817 -27.2817 -10.1909 -10.1909 -10.1848 -10.1848 -9.1003 -9.1003 -9.0823 -9.0823 -9.0484 -9.0484 -9.0447 -9.0447 1.2232 1.2232 2.6815 2.6815 3.5538 3.5538 3.5662 3.5662 4.4144 4.4144 4.4676 4.4676 6.6223 6.6223 6.7805 6.7805 6.8241 6.8241 9.2800 9.2800 9.2921 9.2921 10.4228 10.4228 11.2964 11.2964 k = 0.5046 0.2753 0.2117 ( 3471 PWs) bands (ev): -27.2820 -27.2820 -27.2817 -27.2817 -10.1911 -10.1911 -10.1849 -10.1849 -9.1019 -9.1019 -9.0843 -9.0843 -9.0466 -9.0466 -9.0425 -9.0425 1.2241 1.2241 2.6823 2.6823 3.5541 3.5541 3.5664 3.5664 4.4136 4.4136 4.4668 4.4668 6.6228 6.6228 6.7805 6.7805 6.8242 6.8242 9.2763 9.2763 9.2901 9.2901 10.4310 10.4310 11.2980 11.2980 k = 0.5093 0.2619 0.2192 ( 3471 PWs) bands (ev): -27.2820 -27.2820 -27.2817 -27.2817 -10.1915 -10.1915 -10.1853 -10.1853 -9.1062 -9.1062 -9.0895 -9.0895 -9.0420 -9.0420 -9.0370 -9.0370 1.2269 1.2269 2.6844 2.6844 3.5546 3.5546 3.5671 3.5671 4.4109 4.4109 4.4648 4.4648 6.6239 6.6239 6.7802 6.7802 6.8239 6.8239 9.2603 9.2603 9.2894 9.2894 10.4549 10.4549 11.3019 11.3019 k = 0.5139 0.2486 0.2268 ( 3475 PWs) bands (ev): -27.2820 -27.2820 -27.2817 -27.2817 -10.1922 -10.1922 -10.1860 -10.1860 -9.1121 -9.1121 -9.0962 -9.0962 -9.0356 -9.0356 -9.0298 -9.0298 1.2315 1.2315 2.6880 2.6880 3.5551 3.5551 3.5687 3.5687 4.4051 4.4051 4.4627 4.4627 6.6256 6.6256 6.7797 6.7797 6.8236 6.8236 9.2321 9.2321 9.2913 9.2913 10.4930 10.4930 11.3044 11.3044 k = 0.5185 0.2352 0.2344 ( 3477 PWs) bands (ev): -27.2819 -27.2819 -27.2817 -27.2817 -10.1932 -10.1932 -10.1869 -10.1869 -9.1190 -9.1190 -9.1036 -9.1036 -9.0280 -9.0280 -9.0217 -9.0217 1.2378 1.2378 2.6929 2.6929 3.5552 3.5552 3.5715 3.5715 4.3950 4.3950 4.4619 4.4619 6.6281 6.6281 6.7791 6.7791 6.8231 6.8231 9.1951 9.1951 9.2947 9.2947 10.5430 10.5430 11.2950 11.2950 k = 0.5231 0.2219 0.2419 ( 3481 PWs) bands (ev): -27.2819 -27.2819 -27.2817 -27.2817 -10.1944 -10.1944 -10.1880 -10.1880 -9.1264 -9.1264 -9.1112 -9.1112 -9.0198 -9.0198 -9.0131 -9.0131 1.2459 1.2459 2.6992 2.6992 3.5548 3.5548 3.5757 3.5757 4.3801 4.3801 4.4630 4.4630 6.6310 6.6310 6.7782 6.7782 6.8225 6.8225 9.1515 9.1515 9.2993 9.2993 10.6028 10.6028 11.2649 11.2649 k = 0.5278 0.2085 0.2495 ( 3486 PWs) bands (ev): -27.2819 -27.2819 -27.2816 -27.2816 -10.1959 -10.1959 -10.1894 -10.1894 -9.1339 -9.1339 -9.1187 -9.1187 -9.0113 -9.0113 -9.0042 -9.0042 1.2557 1.2557 2.7066 2.7066 3.5539 3.5539 3.5812 3.5812 4.3603 4.3603 4.4662 4.4662 6.6344 6.6344 6.7771 6.7771 6.8217 6.8217 9.1035 9.1035 9.3050 9.3050 10.6701 10.6701 11.2216 11.2216 k = 0.5324 0.1951 0.2570 ( 3486 PWs) bands (ev): -27.2820 -27.2820 -27.2816 -27.2816 -10.1976 -10.1976 -10.1910 -10.1910 -9.1416 -9.1416 -9.1260 -9.1260 -9.0027 -9.0027 -8.9953 -8.9953 1.2672 1.2672 2.7152 2.7152 3.5528 3.5528 3.5879 3.5879 4.3363 4.3363 4.4711 4.4711 6.6382 6.6382 6.7758 6.7758 6.8210 6.8210 9.0526 9.0526 9.3119 9.3119 10.7430 10.7430 11.1727 11.1727 k = 0.5370 0.1818 0.2646 ( 3484 PWs) bands (ev): -27.2820 -27.2820 -27.2815 -27.2815 -10.1995 -10.1995 -10.1928 -10.1928 -9.1494 -9.1494 -9.1330 -9.1330 -8.9940 -8.9940 -8.9863 -8.9863 1.2802 1.2802 2.7248 2.7248 3.5517 3.5517 3.5958 3.5958 4.3087 4.3087 4.4774 4.4774 6.6422 6.6422 6.7742 6.7742 6.8202 6.8202 9.0002 9.0002 9.3200 9.3200 10.8195 10.8195 11.1219 11.1219 k = 0.5417 0.1684 0.2722 ( 3478 PWs) bands (ev): -27.2821 -27.2821 -27.2814 -27.2814 -10.2016 -10.2016 -10.1948 -10.1948 -9.1572 -9.1572 -9.1396 -9.1396 -8.9854 -8.9854 -8.9774 -8.9774 1.2948 1.2948 2.7353 2.7353 3.5505 3.5505 3.6047 3.6047 4.2779 4.2779 4.4847 4.4847 6.6462 6.6462 6.7725 6.7725 6.8194 6.8194 8.9471 8.9471 9.3292 9.3292 10.8967 10.8967 11.0719 11.0719 k = 0.5463 0.1550 0.2797 ( 3486 PWs) bands (ev): -27.2822 -27.2822 -27.2812 -27.2812 -10.2039 -10.2039 -10.1969 -10.1969 -9.1650 -9.1650 -9.1457 -9.1457 -8.9769 -8.9769 -8.9685 -8.9685 1.3106 1.3106 2.7466 2.7466 3.5492 3.5492 3.6145 3.6145 4.2443 4.2443 4.4929 4.4929 6.6500 6.6500 6.7705 6.7705 6.8186 6.8186 8.8942 8.8942 9.3397 9.3397 10.9609 10.9609 11.0302 11.0302 k = 0.5509 0.1417 0.2873 ( 3482 PWs) bands (ev): -27.2823 -27.2823 -27.2811 -27.2811 -10.2063 -10.2063 -10.1992 -10.1992 -9.1727 -9.1727 -9.1514 -9.1514 -8.9685 -8.9685 -8.9599 -8.9599 1.3278 1.3278 2.7585 2.7585 3.5480 3.5480 3.6252 3.6252 4.2087 4.2087 4.5019 4.5019 6.6537 6.6537 6.7683 6.7683 6.8178 6.8178 8.8421 8.8421 9.3515 9.3515 10.9482 10.9482 10.9796 10.9796 k = 0.5556 0.1283 0.2948 ( 3480 PWs) bands (ev): -27.2824 -27.2824 -27.2809 -27.2809 -10.2089 -10.2089 -10.2016 -10.2016 -9.1804 -9.1804 -9.1566 -9.1566 -8.9602 -8.9602 -8.9515 -8.9515 1.3461 1.3461 2.7708 2.7708 3.5468 3.5468 3.6367 3.6367 4.1715 4.1715 4.5114 4.5114 6.6570 6.6570 6.7661 6.7661 6.8172 6.8172 8.7913 8.7913 9.3646 9.3646 10.9014 10.9014 10.9243 10.9243 k = 0.5602 0.1149 0.3024 ( 3482 PWs) bands (ev): -27.2826 -27.2826 -27.2806 -27.2806 -10.2116 -10.2116 -10.2041 -10.2041 -9.1879 -9.1879 -9.1612 -9.1612 -8.9521 -8.9521 -8.9433 -8.9433 1.3654 1.3654 2.7834 2.7834 3.5454 3.5454 3.6489 3.6489 4.1332 4.1332 4.5214 4.5214 6.6596 6.6596 6.7637 6.7637 6.8165 6.8165 8.7421 8.7421 9.3790 9.3790 10.8513 10.8513 10.8696 10.8696 k = 0.5648 0.1016 0.3100 ( 3486 PWs) bands (ev): -27.2828 -27.2828 -27.2804 -27.2804 -10.2143 -10.2143 -10.2066 -10.2066 -9.1954 -9.1954 -9.1654 -9.1654 -8.9441 -8.9441 -8.9355 -8.9355 1.3856 1.3856 2.7960 2.7960 3.5436 3.5436 3.6618 3.6618 4.0949 4.0949 4.5316 4.5316 6.6615 6.6615 6.7615 6.7615 6.8160 6.8160 8.6947 8.6947 9.3949 9.3949 10.8007 10.8007 10.8164 10.8164 k = 0.5694 0.0882 0.3175 ( 3488 PWs) bands (ev): -27.2830 -27.2830 -27.2801 -27.2801 -10.2171 -10.2171 -10.2092 -10.2092 -9.2027 -9.2027 -9.1691 -9.1691 -8.9363 -8.9363 -8.9280 -8.9280 1.4064 1.4064 2.8086 2.8086 3.5410 3.5410 3.6752 3.6752 4.0572 4.0572 4.5420 4.5420 6.6624 6.6624 6.7594 6.7594 6.8156 6.8156 8.6494 8.6494 9.4122 9.4122 10.7494 10.7494 10.7655 10.7655 k = 0.5741 0.0748 0.3251 ( 3480 PWs) bands (ev): -27.2833 -27.2833 -27.2798 -27.2798 -10.2199 -10.2199 -10.2118 -10.2118 -9.2098 -9.2098 -9.1724 -9.1724 -8.9288 -8.9288 -8.9210 -8.9210 1.4276 1.4276 2.8210 2.8210 3.5369 3.5369 3.6891 3.6891 4.0214 4.0214 4.5524 4.5524 6.6622 6.6622 6.7576 6.7576 6.8154 6.8154 8.6063 8.6063 9.4311 9.4311 10.6976 10.6976 10.7173 10.7173 k = 0.5787 0.0615 0.3326 ( 3476 PWs) bands (ev): -27.2836 -27.2836 -27.2794 -27.2794 -10.2227 -10.2227 -10.2144 -10.2144 -9.2167 -9.2167 -9.1751 -9.1751 -8.9215 -8.9215 -8.9144 -8.9144 1.4491 1.4491 2.8330 2.8330 3.5304 3.5304 3.7035 3.7035 3.9889 3.9889 4.5627 4.5627 6.6607 6.6607 6.7563 6.7563 6.8153 6.8153 8.5656 8.5656 9.4516 9.4516 10.6458 10.6458 10.6717 10.6717 k = 0.5833 0.0481 0.3402 ( 3470 PWs) bands (ev): -27.2839 -27.2839 -27.2790 -27.2790 -10.2255 -10.2255 -10.2169 -10.2169 -9.2234 -9.2234 -9.1774 -9.1774 -8.9144 -8.9144 -8.9082 -8.9082 1.4707 1.4707 2.8445 2.8445 3.5205 3.5205 3.7181 3.7181 3.9610 3.9610 4.5726 4.5726 6.6580 6.6580 6.7553 6.7553 6.8154 6.8154 8.5273 8.5273 9.4738 9.4738 10.5945 10.5945 10.6282 10.6282 k = 0.5880 0.0347 0.3478 ( 3476 PWs) bands (ev): -27.2843 -27.2843 -27.2785 -27.2785 -10.2283 -10.2283 -10.2192 -10.2192 -9.2298 -9.2298 -9.1793 -9.1793 -8.9077 -8.9077 -8.9024 -8.9024 1.4919 1.4919 2.8553 2.8553 3.5061 3.5061 3.7329 3.7329 3.9392 3.9392 4.5821 4.5821 6.6539 6.6539 6.7548 6.7548 6.8155 6.8155 8.4914 8.4914 9.4976 9.4976 10.5440 10.5440 10.5868 10.5868 k = 0.5926 0.0214 0.3553 ( 3489 PWs) bands (ev): -27.2847 -27.2847 -27.2781 -27.2781 -10.2310 -10.2310 -10.2215 -10.2215 -9.2360 -9.2360 -9.1807 -9.1807 -8.9015 -8.9015 -8.8969 -8.8969 1.5126 1.5126 2.8654 2.8654 3.4867 3.4867 3.7477 3.7477 3.9246 3.9246 4.5909 4.5909 6.6486 6.6486 6.7547 6.7547 6.8158 6.8158 8.4580 8.4580 9.5232 9.5232 10.4947 10.4947 10.5474 10.5474 k = 0.5972 0.0080 0.3629 ( 3489 PWs) bands (ev): -27.2852 -27.2852 -27.2775 -27.2775 -10.2338 -10.2338 -10.2235 -10.2235 -9.2420 -9.2420 -9.1817 -9.1817 -8.8962 -8.8962 -8.8913 -8.8913 1.5325 1.5325 2.8745 2.8745 3.4622 3.4622 3.7626 3.7626 3.9177 3.9177 4.5989 4.5989 6.6423 6.6423 6.7549 6.7549 6.8162 6.8162 8.4272 8.4272 9.5506 9.5506 10.4466 10.4466 10.5101 10.5101 k = 0.6019-0.0053 0.3704 ( 3489 PWs) bands (ev): -27.2857 -27.2857 -27.2770 -27.2770 -10.2365 -10.2365 -10.2252 -10.2252 -9.2477 -9.2477 -9.1822 -9.1822 -8.8919 -8.8919 -8.8856 -8.8856 1.5512 1.5512 2.8825 2.8825 3.4334 3.4334 3.7775 3.7775 3.9183 3.9183 4.6060 4.6060 6.6350 6.6350 6.7555 6.7555 6.8167 6.8167 8.3990 8.3990 9.5796 9.5796 10.3999 10.3999 10.4750 10.4750 k = 0.6065-0.0187 0.3780 ( 3488 PWs) bands (ev): -27.2862 -27.2862 -27.2764 -27.2764 -10.2393 -10.2393 -10.2267 -10.2267 -9.2531 -9.2531 -9.1824 -9.1824 -8.8885 -8.8885 -8.8797 -8.8797 1.5684 1.5684 2.8893 2.8893 3.4015 3.4015 3.7921 3.7921 3.9254 3.9254 4.6121 4.6121 6.6269 6.6269 6.7562 6.7562 6.8174 6.8174 8.3733 8.3733 9.6104 9.6104 10.3550 10.3550 10.4422 10.4422 k = 0.6111-0.0321 0.3856 ( 3484 PWs) bands (ev): -27.2868 -27.2868 -27.2757 -27.2757 -10.2420 -10.2420 -10.2278 -10.2278 -9.2582 -9.2582 -9.1822 -9.1822 -8.8859 -8.8859 -8.8740 -8.8740 1.5837 1.5837 2.8943 2.8943 3.3682 3.3682 3.8065 3.8065 3.9380 3.9380 4.6169 4.6169 6.6181 6.6181 6.7572 6.7572 6.8181 6.8181 8.3502 8.3502 9.6426 9.6426 10.3122 10.3122 10.4118 10.4118 k = 0.6157-0.0454 0.3931 ( 3480 PWs) bands (ev): -27.2875 -27.2875 -27.2751 -27.2751 -10.2446 -10.2446 -10.2285 -10.2285 -9.2630 -9.2630 -9.1816 -9.1816 -8.8841 -8.8841 -8.8684 -8.8684 1.5968 1.5968 2.8972 2.8972 3.3354 3.3354 3.8206 3.8206 3.9550 3.9550 4.6202 4.6202 6.6088 6.6088 6.7583 6.7583 6.8190 6.8190 8.3296 8.3296 9.6760 9.6760 10.2719 10.2719 10.3840 10.3840 k = 0.6204-0.0588 0.4007 ( 3486 PWs) bands (ev): -27.2881 -27.2881 -27.2744 -27.2744 -10.2473 -10.2473 -10.2289 -10.2289 -9.2675 -9.2675 -9.1807 -9.1807 -8.8829 -8.8829 -8.8630 -8.8630 1.6072 1.6072 2.8972 2.8972 3.3049 3.3049 3.8342 3.8342 3.9754 3.9754 4.6221 4.6221 6.5991 6.5991 6.7594 6.7594 6.8199 6.8199 8.3115 8.3115 9.7101 9.7101 10.2348 10.2348 10.3589 10.3589 k = 0.6250-0.0722 0.4082 ( 3480 PWs) bands (ev): -27.2889 -27.2889 -27.2736 -27.2736 -10.2499 -10.2499 -10.2288 -10.2288 -9.2716 -9.2716 -9.1793 -9.1793 -8.8825 -8.8825 -8.8578 -8.8578 1.6145 1.6145 2.8938 2.8938 3.2785 3.2785 3.8472 3.8472 3.9984 3.9984 4.6223 4.6223 6.5892 6.5892 6.7608 6.7608 6.8210 6.8210 8.2960 8.2960 9.7440 9.7440 10.2020 10.2020 10.3367 10.3367 k = 0.6250-0.0722 0.4082 ( 3480 PWs) bands (ev): -27.2889 -27.2889 -27.2736 -27.2736 -10.2499 -10.2499 -10.2288 -10.2288 -9.2716 -9.2716 -9.1793 -9.1793 -8.8825 -8.8825 -8.8578 -8.8578 1.6145 1.6145 2.8938 2.8938 3.2785 3.2785 3.8472 3.8472 3.9984 3.9984 4.6223 4.6223 6.5892 6.5892 6.7608 6.7608 6.8210 6.8210 8.2960 8.2960 9.7440 9.7440 10.2020 10.2020 10.3367 10.3367 k = 0.6172-0.0677 0.4210 ( 3482 PWs) bands (ev): -27.2888 -27.2888 -27.2736 -27.2736 -10.2499 -10.2499 -10.2288 -10.2288 -9.2715 -9.2715 -9.1796 -9.1796 -8.8824 -8.8824 -8.8578 -8.8578 1.6149 1.6149 2.8940 2.8940 3.2800 3.2800 3.8468 3.8468 3.9970 3.9970 4.6218 4.6218 6.5898 6.5898 6.7604 6.7604 6.8211 6.8211 8.2964 8.2964 9.7428 9.7428 10.2023 10.2023 10.3366 10.3366 k = 0.6094-0.0631 0.4338 ( 3482 PWs) bands (ev): -27.2887 -27.2887 -27.2737 -27.2737 -10.2499 -10.2499 -10.2289 -10.2289 -9.2709 -9.2709 -9.1804 -9.1804 -8.8822 -8.8822 -8.8578 -8.8578 1.6160 1.6160 2.8947 2.8947 3.2844 3.2844 3.8455 3.8455 3.9926 3.9926 4.6204 4.6204 6.5915 6.5915 6.7594 6.7594 6.8215 6.8215 8.2977 8.2977 9.7395 9.7395 10.2033 10.2033 10.3362 10.3362 k = 0.6016-0.0586 0.4465 ( 3473 PWs) bands (ev): -27.2886 -27.2886 -27.2739 -27.2739 -10.2499 -10.2499 -10.2291 -10.2291 -9.2701 -9.2701 -9.1816 -9.1816 -8.8819 -8.8819 -8.8578 -8.8578 1.6179 1.6179 2.8958 2.8958 3.2916 3.2916 3.8436 3.8436 3.9851 3.9851 4.6184 4.6184 6.5943 6.5943 6.7578 6.7578 6.8221 6.8221 8.2998 8.2998 9.7342 9.7342 10.2049 10.2049 10.3356 10.3356 k = 0.5938-0.0541 0.4593 ( 3479 PWs) bands (ev): -27.2884 -27.2884 -27.2741 -27.2741 -10.2498 -10.2498 -10.2294 -10.2294 -9.2688 -9.2688 -9.1833 -9.1833 -8.8815 -8.8815 -8.8578 -8.8578 1.6205 1.6205 2.8972 2.8972 3.3018 3.3018 3.8408 3.8408 3.9745 3.9745 4.6157 4.6157 6.5981 6.5981 6.7555 6.7555 6.8227 6.8227 8.3026 8.3026 9.7271 9.7271 10.2072 10.2072 10.3345 10.3345 k = 0.5859-0.0496 0.4720 ( 3477 PWs) bands (ev): -27.2881 -27.2881 -27.2744 -27.2744 -10.2497 -10.2497 -10.2297 -10.2297 -9.2673 -9.2673 -9.1855 -9.1855 -8.8810 -8.8810 -8.8578 -8.8578 1.6236 1.6236 2.8990 2.8990 3.3147 3.3147 3.8376 3.8376 3.9606 3.9606 4.6127 4.6127 6.6029 6.6029 6.7526 6.7526 6.8236 6.8236 8.3060 8.3060 9.7186 9.7186 10.2100 10.2100 10.3330 10.3330 k = 0.5781-0.0451 0.4848 ( 3479 PWs) bands (ev): -27.2877 -27.2877 -27.2747 -27.2747 -10.2496 -10.2496 -10.2301 -10.2301 -9.2654 -9.2654 -9.1882 -9.1882 -8.8803 -8.8803 -8.8579 -8.8579 1.6273 1.6273 2.9012 2.9012 3.3304 3.3304 3.8338 3.8338 3.9432 3.9432 4.6098 4.6098 6.6085 6.6085 6.7492 6.7492 6.8244 6.8244 8.3097 8.3097 9.7089 9.7089 10.2134 10.2134 10.3308 10.3308 k = 0.5703-0.0406 0.4976 ( 3474 PWs) bands (ev): -27.2873 -27.2873 -27.2751 -27.2751 -10.2494 -10.2494 -10.2306 -10.2306 -9.2632 -9.2632 -9.1911 -9.1911 -8.8795 -8.8795 -8.8580 -8.8580 1.6315 1.6315 2.9037 2.9037 3.3488 3.3488 3.8298 3.8298 3.9225 3.9225 4.6071 4.6071 6.6147 6.6147 6.7454 6.7454 6.8253 6.8253 8.3138 8.3138 9.6986 9.6986 10.2174 10.2174 10.3279 10.3279 k = 0.5625-0.0361 0.5103 ( 3473 PWs) bands (ev): -27.2869 -27.2869 -27.2756 -27.2756 -10.2492 -10.2492 -10.2312 -10.2312 -9.2606 -9.2606 -9.1945 -9.1945 -8.8786 -8.8786 -8.8582 -8.8582 1.6359 1.6359 2.9064 2.9064 3.3698 3.3698 3.8255 3.8255 3.8985 3.8985 4.6048 4.6048 6.6215 6.6215 6.7411 6.7411 6.8262 6.8262 8.3179 8.3179 9.6881 9.6881 10.2219 10.2219 10.3242 10.3242 k = 0.5547-0.0316 0.5231 ( 3467 PWs) bands (ev): -27.2863 -27.2863 -27.2761 -27.2761 -10.2490 -10.2490 -10.2318 -10.2318 -9.2578 -9.2578 -9.1981 -9.1981 -8.8775 -8.8775 -8.8586 -8.8586 1.6406 1.6406 2.9094 2.9094 3.3932 3.3932 3.8208 3.8208 3.8716 3.8716 4.6032 4.6032 6.6288 6.6288 6.7365 6.7365 6.8270 6.8270 8.3219 8.3219 9.6778 9.6778 10.2269 10.2269 10.3198 10.3198 k = 0.5469-0.0271 0.5358 ( 3460 PWs) bands (ev): -27.2858 -27.2858 -27.2766 -27.2766 -10.2487 -10.2487 -10.2325 -10.2325 -9.2548 -9.2548 -9.2020 -9.2020 -8.8764 -8.8764 -8.8590 -8.8590 1.6453 1.6453 2.9125 2.9125 3.4191 3.4191 3.8143 3.8143 3.8436 3.8436 4.6021 4.6021 6.6363 6.6363 6.7315 6.7315 6.8278 6.8278 8.3257 8.3257 9.6679 9.6679 10.2323 10.2323 10.3146 10.3146 k = 0.5391-0.0226 0.5486 ( 3463 PWs) bands (ev): -27.2851 -27.2851 -27.2773 -27.2773 -10.2483 -10.2483 -10.2332 -10.2332 -9.2515 -9.2515 -9.2061 -9.2061 -8.8751 -8.8751 -8.8597 -8.8597 1.6498 1.6498 2.9156 2.9156 3.4472 3.4472 3.7978 3.7978 3.8233 3.8233 4.6015 4.6015 6.6439 6.6439 6.7262 6.7262 6.8284 6.8284 8.3291 8.3291 9.6590 9.6590 10.2380 10.2380 10.3088 10.3088 k = 0.5312-0.0180 0.5613 ( 3465 PWs) bands (ev): -27.2844 -27.2844 -27.2779 -27.2779 -10.2479 -10.2479 -10.2339 -10.2339 -9.2479 -9.2479 -9.2103 -9.2103 -8.8737 -8.8737 -8.8605 -8.8605 1.6539 1.6539 2.9186 2.9186 3.4773 3.4773 3.7664 3.7664 3.8162 3.8162 4.6015 4.6015 6.6514 6.6514 6.7207 6.7207 6.8289 6.8289 8.3319 8.3319 9.6514 9.6514 10.2441 10.2441 10.3023 10.3023 k = 0.5234-0.0135 0.5741 ( 3468 PWs) bands (ev): -27.2837 -27.2837 -27.2787 -27.2787 -10.2474 -10.2474 -10.2347 -10.2347 -9.2443 -9.2443 -9.2145 -9.2145 -8.8722 -8.8722 -8.8615 -8.8615 1.6576 1.6576 2.9214 2.9214 3.5094 3.5094 3.7304 3.7304 3.8126 3.8126 4.6017 4.6017 6.6587 6.6587 6.7151 6.7151 6.8292 6.8292 8.3342 8.3342 9.6451 9.6451 10.2505 10.2505 10.2954 10.2954 k = 0.5156-0.0090 0.5869 ( 3468 PWs) bands (ev): -27.2829 -27.2829 -27.2795 -27.2795 -10.2470 -10.2470 -10.2353 -10.2353 -9.2407 -9.2407 -9.2186 -9.2186 -8.8707 -8.8707 -8.8627 -8.8627 1.6605 1.6605 2.9236 2.9236 3.5431 3.5431 3.6928 3.6928 3.8104 3.8104 4.6022 4.6022 6.6651 6.6651 6.7099 6.7099 6.8295 6.8295 8.3357 8.3357 9.6406 9.6406 10.2569 10.2569 10.2883 10.2883 k = 0.5078-0.0045 0.5996 ( 3456 PWs) bands (ev): -27.2821 -27.2821 -27.2803 -27.2803 -10.2467 -10.2467 -10.2358 -10.2358 -9.2375 -9.2375 -9.2221 -9.2221 -8.8692 -8.8692 -8.8639 -8.8639 1.6624 1.6624 2.9252 2.9252 3.5780 3.5780 3.6552 3.6552 3.8092 3.8092 4.6027 4.6027 6.6701 6.6701 6.7057 6.7057 6.8297 6.8297 8.3367 8.3367 9.6379 9.6379 10.2630 10.2630 10.2817 10.2817 k = 0.5000-0.0000 0.6124 ( 3448 PWs) bands (ev): -27.2812 -27.2812 -27.2812 -27.2812 -10.2465 -10.2465 -10.2360 -10.2360 -9.2360 -9.2360 -9.2237 -9.2237 -8.8684 -8.8684 -8.8647 -8.8647 1.6631 1.6631 2.9258 2.9258 3.6063 3.6063 3.6258 3.6258 3.8088 3.8088 4.6029 4.6029 6.6721 6.6721 6.7041 6.7041 6.8298 6.8298 8.3369 8.3369 9.6370 9.6370 10.2665 10.2665 10.2780 10.2780 k = 0.5000-0.0000 0.6124 ( 3448 PWs) bands (ev): -27.2812 -27.2812 -27.2812 -27.2812 -10.2465 -10.2465 -10.2360 -10.2360 -9.2360 -9.2360 -9.2237 -9.2237 -8.8684 -8.8684 -8.8647 -8.8647 1.6631 1.6631 2.9258 2.9258 3.6063 3.6063 3.6258 3.6258 3.8088 3.8088 4.6029 4.6029 6.6721 6.6721 6.7041 6.7041 6.8298 6.8298 8.3369 8.3369 9.6370 9.6370 10.2665 10.2665 10.2780 10.2780 k = 0.5000 0.0093 0.5992 ( 3458 PWs) bands (ev): -27.2812 -27.2812 -27.2812 -27.2812 -10.2464 -10.2464 -10.2359 -10.2359 -9.2358 -9.2358 -9.2235 -9.2235 -8.8686 -8.8686 -8.8649 -8.8649 1.6617 1.6617 2.9253 2.9253 3.6070 3.6070 3.6267 3.6267 3.8081 3.8081 4.6026 4.6026 6.6722 6.6722 6.7042 6.7042 6.8296 6.8296 8.3381 8.3381 9.6349 9.6349 10.2691 10.2691 10.2806 10.2806 k = 0.5000 0.0186 0.5860 ( 3462 PWs) bands (ev): -27.2812 -27.2812 -27.2812 -27.2812 -10.2460 -10.2460 -10.2355 -10.2355 -9.2353 -9.2353 -9.2230 -9.2230 -8.8695 -8.8695 -8.8657 -8.8657 1.6574 1.6574 2.9240 2.9240 3.6083 3.6083 3.6304 3.6304 3.8060 3.8060 4.6018 4.6018 6.6727 6.6727 6.7049 6.7049 6.8293 6.8293 8.3415 8.3415 9.6288 9.6288 10.2765 10.2765 10.2886 10.2886 k = 0.5000 0.0279 0.5729 ( 3460 PWs) bands (ev): -27.2812 -27.2812 -27.2812 -27.2812 -10.2452 -10.2452 -10.2348 -10.2348 -9.2345 -9.2345 -9.2222 -9.2222 -8.8708 -8.8708 -8.8671 -8.8671 1.6503 1.6503 2.9217 2.9217 3.6080 3.6080 3.6389 3.6389 3.8027 3.8027 4.6005 4.6005 6.6733 6.6733 6.7059 6.7059 6.8289 6.8289 8.3472 8.3472 9.6192 9.6192 10.2882 10.2882 10.3021 10.3021 k = 0.5000 0.0372 0.5597 ( 3460 PWs) bands (ev): -27.2812 -27.2812 -27.2812 -27.2812 -10.2443 -10.2443 -10.2340 -10.2340 -9.2334 -9.2334 -9.2210 -9.2210 -8.8727 -8.8727 -8.8689 -8.8689 1.6407 1.6407 2.9185 2.9185 3.6059 3.6059 3.6525 3.6525 3.7982 3.7982 4.5987 4.5987 6.6742 6.6742 6.7075 6.7075 6.8283 6.8283 8.3553 8.3553 9.6065 9.6065 10.3036 10.3036 10.3210 10.3210 k = 0.5000 0.0466 0.5465 ( 3464 PWs) bands (ev): -27.2812 -27.2812 -27.2812 -27.2812 -10.2430 -10.2430 -10.2328 -10.2328 -9.2319 -9.2319 -9.2194 -9.2194 -8.8752 -8.8752 -8.8713 -8.8713 1.6286 1.6286 2.9143 2.9143 3.6023 3.6023 3.6705 3.6705 3.7927 3.7927 4.5963 4.5963 6.6751 6.6751 6.7095 6.7095 6.8275 6.8275 8.3657 8.3657 9.5914 9.5914 10.3227 10.3227 10.3446 10.3446 k = 0.5000 0.0559 0.5334 ( 3466 PWs) bands (ev): -27.2813 -27.2813 -27.2812 -27.2812 -10.2416 -10.2416 -10.2315 -10.2315 -9.2301 -9.2301 -9.2175 -9.2175 -8.8782 -8.8782 -8.8742 -8.8742 1.6143 1.6143 2.9093 2.9093 3.5978 3.5978 3.6921 3.6921 3.7863 3.7863 4.5933 4.5933 6.6759 6.6759 6.7119 6.7119 6.8266 6.8266 8.3786 8.3786 9.5745 9.5745 10.3455 10.3455 10.3722 10.3722 k = 0.5000 0.0652 0.5202 ( 3468 PWs) bands (ev): -27.2813 -27.2813 -27.2813 -27.2813 -10.2398 -10.2398 -10.2299 -10.2299 -9.2280 -9.2280 -9.2153 -9.2153 -8.8817 -8.8817 -8.8776 -8.8776 1.5981 1.5981 2.9032 2.9032 3.5927 3.5927 3.7161 3.7161 3.7800 3.7800 4.5898 4.5898 6.6767 6.6767 6.7149 6.7149 6.8256 6.8256 8.3941 8.3941 9.5565 9.5565 10.3717 10.3717 10.4031 10.4031 k = 0.5000 0.0745 0.5070 ( 3474 PWs) bands (ev): -27.2813 -27.2813 -27.2813 -27.2813 -10.2379 -10.2379 -10.2282 -10.2282 -9.2255 -9.2255 -9.2127 -9.2127 -8.8857 -8.8857 -8.8815 -8.8815 1.5801 1.5801 2.8962 2.8962 3.5873 3.5873 3.7388 3.7388 3.7772 3.7772 4.5856 4.5856 6.6773 6.6773 6.7184 6.7184 6.8245 6.8245 8.4121 8.4121 9.5379 9.5379 10.4014 10.4014 10.4368 10.4368 k = 0.5000 0.0838 0.4938 ( 3474 PWs) bands (ev): -27.2813 -27.2813 -27.2813 -27.2813 -10.2358 -10.2358 -10.2262 -10.2262 -9.2227 -9.2227 -9.2098 -9.2098 -8.8902 -8.8902 -8.8859 -8.8859 1.5608 1.5608 2.8882 2.8882 3.5818 3.5818 3.7465 3.7465 3.7913 3.7913 4.5808 4.5808 6.6776 6.6776 6.7222 6.7222 6.8234 6.8234 8.4329 8.4329 9.5189 9.5189 10.4344 10.4344 10.4729 10.4729 k = 0.5000 0.0931 0.4807 ( 3478 PWs) bands (ev): -27.2814 -27.2814 -27.2813 -27.2813 -10.2335 -10.2335 -10.2241 -10.2241 -9.2196 -9.2196 -9.2066 -9.2066 -8.8952 -8.8952 -8.8907 -8.8907 1.5404 1.5404 2.8794 2.8794 3.5764 3.5764 3.7403 3.7403 3.8210 3.8210 4.5754 4.5754 6.6775 6.6775 6.7264 6.7264 6.8223 6.8223 8.4564 8.4564 9.5001 9.5001 10.4704 10.4704 10.5110 10.5110 k = 0.5000 0.1024 0.4675 ( 3480 PWs) bands (ev): -27.2814 -27.2814 -27.2813 -27.2813 -10.2310 -10.2310 -10.2219 -10.2219 -9.2161 -9.2161 -9.2030 -9.2030 -8.9006 -8.9006 -8.8960 -8.8960 1.5191 1.5191 2.8696 2.8696 3.5712 3.5712 3.7304 3.7304 3.8557 3.8557 4.5693 4.5693 6.6771 6.6771 6.7308 6.7308 6.8212 6.8212 8.4827 8.4827 9.4815 9.4815 10.5092 10.5092 10.5511 10.5511 k = 0.5000 0.1117 0.4543 ( 3486 PWs) bands (ev): -27.2814 -27.2814 -27.2814 -27.2814 -10.2284 -10.2284 -10.2195 -10.2195 -9.2122 -9.2122 -9.1990 -9.1990 -8.9065 -8.9065 -8.9018 -8.9018 1.4973 1.4973 2.8590 2.8590 3.5664 3.5664 3.7192 3.7192 3.8930 3.8930 4.5628 4.5628 6.6763 6.6763 6.7353 6.7353 6.8202 6.8202 8.5118 8.5118 9.4634 9.4634 10.5507 10.5507 10.5927 10.5927 k = 0.5000 0.1211 0.4412 ( 3480 PWs) bands (ev): -27.2815 -27.2815 -27.2814 -27.2814 -10.2258 -10.2258 -10.2170 -10.2170 -9.2081 -9.2081 -9.1947 -9.1947 -8.9128 -8.9128 -8.9079 -8.9079 1.4751 1.4751 2.8478 2.8478 3.5622 3.5622 3.7074 3.7074 3.9318 3.9318 4.5557 4.5557 6.6751 6.6751 6.7400 6.7400 6.8193 6.8193 8.5439 8.5439 9.4460 9.4460 10.5947 10.5947 10.6359 10.6359 k = 0.5000 0.1304 0.4280 ( 3480 PWs) bands (ev): -27.2815 -27.2815 -27.2814 -27.2814 -10.2230 -10.2230 -10.2145 -10.2145 -9.2036 -9.2036 -9.1901 -9.1901 -8.9195 -8.9195 -8.9144 -8.9144 1.4528 1.4528 2.8359 2.8359 3.5586 3.5586 3.6952 3.6952 3.9716 3.9716 4.5482 4.5482 6.6735 6.6735 6.7446 6.7446 6.8186 6.8186 8.5788 8.5788 9.4293 9.4293 10.6409 10.6409 10.6806 10.6806 k = 0.5000 0.1397 0.4148 ( 3474 PWs) bands (ev): -27.2816 -27.2816 -27.2814 -27.2814 -10.2202 -10.2202 -10.2119 -10.2119 -9.1987 -9.1987 -9.1852 -9.1852 -8.9266 -8.9266 -8.9213 -8.9213 1.4307 1.4307 2.8235 2.8235 3.5556 3.5556 3.6829 3.6829 4.0120 4.0120 4.5403 4.5403 6.6714 6.6714 6.7490 6.7490 6.8180 6.8180 8.6164 8.6164 9.4135 9.4135 10.6891 10.6891 10.7266 10.7266 k = 0.5000 0.1490 0.4017 ( 3472 PWs) bands (ev): -27.2816 -27.2816 -27.2815 -27.2815 -10.2174 -10.2174 -10.2093 -10.2093 -9.1935 -9.1935 -9.1799 -9.1799 -8.9340 -8.9340 -8.9286 -8.9286 1.4090 1.4090 2.8107 2.8107 3.5532 3.5532 3.6706 3.6706 4.0527 4.0527 4.5321 4.5321 6.6689 6.6689 6.7533 6.7533 6.8176 6.8176 8.6568 8.6568 9.3984 9.3984 10.7390 10.7390 10.7740 10.7740 k = 0.5000 0.1583 0.3885 ( 3472 PWs) bands (ev): -27.2816 -27.2816 -27.2815 -27.2815 -10.2146 -10.2146 -10.2068 -10.2068 -9.1880 -9.1880 -9.1743 -9.1743 -8.9418 -8.9418 -8.9361 -8.9361 1.3877 1.3877 2.7978 2.7978 3.5515 3.5515 3.6585 3.6585 4.0930 4.0930 4.5237 4.5237 6.6660 6.6660 6.7573 6.7573 6.8175 6.8175 8.6999 8.6999 9.3843 9.3843 10.7903 10.7903 10.8226 10.8226 k = 0.5000 0.1676 0.3753 ( 3472 PWs) bands (ev): -27.2817 -27.2817 -27.2815 -27.2815 -10.2118 -10.2118 -10.2042 -10.2042 -9.1822 -9.1822 -9.1683 -9.1683 -8.9498 -8.9498 -8.9440 -8.9440 1.3672 1.3672 2.7848 2.7848 3.5505 3.5505 3.6466 3.6466 4.1328 4.1328 4.5152 4.5152 6.6626 6.6626 6.7610 6.7610 6.8176 6.8176 8.7454 8.7454 9.3711 9.3711 10.8424 10.8424 10.8725 10.8725 k = 0.5000 0.1769 0.3622 ( 3474 PWs) bands (ev): -27.2817 -27.2817 -27.2815 -27.2815 -10.2091 -10.2091 -10.2017 -10.2017 -9.1761 -9.1761 -9.1621 -9.1621 -8.9581 -8.9581 -8.9521 -8.9521 1.3476 1.3476 2.7720 2.7720 3.5500 3.5500 3.6351 3.6351 4.1715 4.1715 4.5068 4.5068 6.6590 6.6590 6.7643 6.7643 6.8178 6.8178 8.7931 8.7931 9.3588 9.3588 10.8944 10.8944 10.9234 10.9234 k = 0.5000 0.1862 0.3490 ( 3474 PWs) bands (ev): -27.2818 -27.2818 -27.2816 -27.2816 -10.2065 -10.2065 -10.1993 -10.1993 -9.1696 -9.1696 -9.1556 -9.1556 -8.9666 -8.9666 -8.9604 -8.9604 1.3291 1.3291 2.7595 2.7595 3.5500 3.5500 3.6242 3.6242 4.2088 4.2088 4.4985 4.4985 6.6550 6.6550 6.7672 6.7672 6.8183 6.8183 8.8427 8.8427 9.3474 9.3474 10.9425 10.9425 10.9748 10.9748 k = 0.5000 0.1956 0.3358 ( 3474 PWs) bands (ev): -27.2818 -27.2818 -27.2816 -27.2816 -10.2040 -10.2040 -10.1970 -10.1970 -9.1629 -9.1629 -9.1488 -9.1488 -8.9753 -8.9753 -8.9689 -8.9689 1.3117 1.3117 2.7474 2.7474 3.5504 3.5504 3.6140 3.6140 4.2444 4.2444 4.4906 4.4906 6.6509 6.6509 6.7698 6.7698 6.8188 6.8188 8.8940 8.8940 9.3370 9.3370 10.9584 10.9584 11.0243 11.0243 k = 0.5000 0.2049 0.3226 ( 3476 PWs) bands (ev): -27.2818 -27.2818 -27.2816 -27.2816 -10.2017 -10.2017 -10.1949 -10.1949 -9.1559 -9.1559 -9.1417 -9.1417 -8.9841 -8.9841 -8.9776 -8.9776 1.2956 1.2956 2.7360 2.7360 3.5512 3.5512 3.6045 3.6045 4.2777 4.2777 4.4832 4.4832 6.6467 6.6467 6.7721 6.7721 6.8195 6.8195 8.9462 8.9462 9.3275 9.3275 10.8999 10.8999 11.0718 11.0718 k = 0.5000 0.2142 0.3095 ( 3476 PWs) bands (ev): -27.2819 -27.2819 -27.2816 -27.2816 -10.1996 -10.1996 -10.1929 -10.1929 -9.1487 -9.1487 -9.1344 -9.1344 -8.9930 -8.9930 -8.9864 -8.9864 1.2809 1.2809 2.7253 2.7253 3.5521 3.5521 3.5958 3.5958 4.3083 4.3083 4.4765 4.4765 6.6425 6.6425 6.7740 6.7740 6.8203 6.8203 8.9990 8.9990 9.3189 9.3189 10.8231 10.8231 11.1224 11.1224 k = 0.5000 0.2235 0.2963 ( 3478 PWs) bands (ev): -27.2819 -27.2819 -27.2817 -27.2817 -10.1976 -10.1976 -10.1911 -10.1911 -9.1414 -9.1414 -9.1269 -9.1269 -9.0019 -9.0019 -8.9953 -8.9953 1.2677 1.2677 2.7156 2.7156 3.5531 3.5531 3.5880 3.5880 4.3359 4.3359 4.4706 4.4706 6.6384 6.6384 6.7757 6.7757 6.8210 6.8210 9.0513 9.0513 9.3114 9.3114 10.7461 10.7461 11.1732 11.1732 k = 0.5000 0.2328 0.2831 ( 3488 PWs) bands (ev): -27.2819 -27.2819 -27.2817 -27.2817 -10.1959 -10.1959 -10.1895 -10.1895 -9.1339 -9.1339 -9.1193 -9.1193 -9.0108 -9.0108 -9.0042 -9.0042 1.2561 1.2561 2.7069 2.7069 3.5541 3.5541 3.5812 3.5812 4.3599 4.3599 4.4660 4.4660 6.6346 6.6346 6.7770 6.7770 6.8217 6.8217 9.1022 9.1022 9.3048 9.3048 10.6726 10.6726 11.2219 11.2219 k = 0.5000 0.2421 0.2700 ( 3488 PWs) bands (ev): -27.2819 -27.2819 -27.2817 -27.2817 -10.1944 -10.1944 -10.1881 -10.1881 -9.1264 -9.1264 -9.1116 -9.1116 -9.0194 -9.0194 -9.0129 -9.0129 1.2462 1.2462 2.6993 2.6993 3.5548 3.5548 3.5757 3.5757 4.3797 4.3797 4.4629 4.4629 6.6311 6.6311 6.7781 6.7781 6.8224 6.8224 9.1504 9.1504 9.2992 9.2992 10.6046 10.6046 11.2650 11.2650 k = 0.5000 0.2514 0.2568 ( 3488 PWs) bands (ev): -27.2819 -27.2819 -27.2817 -27.2817 -10.1932 -10.1932 -10.1869 -10.1869 -9.1191 -9.1191 -9.1038 -9.1038 -9.0277 -9.0277 -9.0215 -9.0215 1.2380 1.2380 2.6930 2.6930 3.5552 3.5552 3.5715 3.5715 4.3948 4.3948 4.4618 4.4618 6.6281 6.6281 6.7790 6.7790 6.8230 6.8230 9.1942 9.1942 9.2947 9.2947 10.5443 10.5443 11.2950 11.2950 k = 0.5000 0.2607 0.2436 ( 3476 PWs) bands (ev): -27.2820 -27.2820 -27.2817 -27.2817 -10.1922 -10.1922 -10.1860 -10.1860 -9.1122 -9.1122 -9.0964 -9.0964 -9.0354 -9.0354 -9.0297 -9.0297 1.2315 1.2315 2.6881 2.6881 3.5551 3.5551 3.5687 3.5687 4.4050 4.4050 4.4627 4.4627 6.6257 6.6257 6.7797 6.7797 6.8236 6.8236 9.2316 9.2316 9.2913 9.2913 10.4937 10.4937 11.3044 11.3044 k = 0.5000 0.2701 0.2305 ( 3476 PWs) bands (ev): -27.2820 -27.2820 -27.2817 -27.2817 -10.1915 -10.1915 -10.1853 -10.1853 -9.1062 -9.1062 -9.0896 -9.0896 -9.0420 -9.0420 -9.0370 -9.0370 1.2269 1.2269 2.6845 2.6845 3.5546 3.5546 3.5671 3.5671 4.4109 4.4109 4.4648 4.4648 6.6239 6.6239 6.7802 6.7802 6.8239 6.8239 9.2600 9.2600 9.2894 9.2894 10.4553 10.4553 11.3020 11.3020 k = 0.5000 0.2794 0.2173 ( 3476 PWs) bands (ev): -27.2820 -27.2820 -27.2817 -27.2817 -10.1911 -10.1911 -10.1849 -10.1849 -9.1019 -9.1019 -9.0844 -9.0844 -9.0466 -9.0466 -9.0425 -9.0425 1.2241 1.2241 2.6823 2.6823 3.5541 3.5541 3.5664 3.5664 4.4136 4.4136 4.4668 4.4668 6.6228 6.6228 6.7805 6.7805 6.8241 6.8241 9.2763 9.2763 9.2901 9.2901 10.4311 10.4311 11.2980 11.2980 k = 0.5000 0.2887 0.2041 ( 3498 PWs) bands (ev): -27.2820 -27.2820 -27.2817 -27.2817 -10.1909 -10.1909 -10.1848 -10.1848 -9.1003 -9.1003 -9.0823 -9.0823 -9.0484 -9.0484 -9.0447 -9.0447 1.2232 1.2232 2.6815 2.6815 3.5538 3.5538 3.5662 3.5662 4.4144 4.4144 4.4676 4.4676 6.6223 6.6223 6.7805 6.7805 6.8241 6.8241 9.2800 9.2800 9.2921 9.2921 10.4228 10.4228 11.2964 11.2964 k = 0.5000 0.2887 0.2041 ( 3498 PWs) bands (ev): -27.2820 -27.2820 -27.2817 -27.2817 -10.1909 -10.1909 -10.1848 -10.1848 -9.1003 -9.1003 -9.0823 -9.0823 -9.0484 -9.0484 -9.0447 -9.0447 1.2232 1.2232 2.6815 2.6815 3.5538 3.5538 3.5662 3.5662 4.4144 4.4144 4.4676 4.4676 6.6223 6.6223 6.7805 6.7805 6.8241 6.8241 9.2800 9.2800 9.2921 9.2921 10.4228 10.4228 11.2964 11.2964 k = 0.4954 0.2860 0.2192 ( 3471 PWs) bands (ev): -27.2820 -27.2820 -27.2817 -27.2817 -10.1911 -10.1911 -10.1849 -10.1849 -9.1019 -9.1019 -9.0843 -9.0843 -9.0466 -9.0466 -9.0425 -9.0425 1.2241 1.2241 2.6823 2.6823 3.5541 3.5541 3.5664 3.5664 4.4136 4.4136 4.4668 4.4668 6.6228 6.6228 6.7805 6.7805 6.8242 6.8242 9.2763 9.2763 9.2901 9.2901 10.4310 10.4310 11.2980 11.2980 k = 0.4907 0.2833 0.2344 ( 3471 PWs) bands (ev): -27.2820 -27.2820 -27.2817 -27.2817 -10.1915 -10.1915 -10.1853 -10.1853 -9.1062 -9.1062 -9.0895 -9.0895 -9.0420 -9.0420 -9.0370 -9.0370 1.2269 1.2269 2.6844 2.6844 3.5546 3.5546 3.5671 3.5671 4.4109 4.4109 4.4648 4.4648 6.6239 6.6239 6.7802 6.7802 6.8239 6.8239 9.2603 9.2603 9.2894 9.2894 10.4549 10.4549 11.3019 11.3019 k = 0.4861 0.2807 0.2495 ( 3475 PWs) bands (ev): -27.2820 -27.2820 -27.2817 -27.2817 -10.1922 -10.1922 -10.1860 -10.1860 -9.1121 -9.1121 -9.0962 -9.0962 -9.0356 -9.0356 -9.0298 -9.0298 1.2315 1.2315 2.6880 2.6880 3.5551 3.5551 3.5687 3.5687 4.4051 4.4051 4.4627 4.4627 6.6256 6.6256 6.7797 6.7797 6.8236 6.8236 9.2321 9.2321 9.2913 9.2913 10.4930 10.4930 11.3044 11.3044 k = 0.4815 0.2780 0.2646 ( 3477 PWs) bands (ev): -27.2819 -27.2819 -27.2817 -27.2817 -10.1932 -10.1932 -10.1869 -10.1869 -9.1190 -9.1190 -9.1036 -9.1036 -9.0280 -9.0280 -9.0217 -9.0217 1.2378 1.2378 2.6929 2.6929 3.5552 3.5552 3.5715 3.5715 4.3950 4.3950 4.4619 4.4619 6.6281 6.6281 6.7791 6.7791 6.8231 6.8231 9.1951 9.1951 9.2947 9.2947 10.5430 10.5430 11.2950 11.2950 k = 0.4769 0.2753 0.2797 ( 3481 PWs) bands (ev): -27.2819 -27.2819 -27.2817 -27.2817 -10.1944 -10.1944 -10.1880 -10.1880 -9.1264 -9.1264 -9.1112 -9.1112 -9.0198 -9.0198 -9.0131 -9.0131 1.2459 1.2459 2.6992 2.6992 3.5548 3.5548 3.5757 3.5757 4.3801 4.3801 4.4630 4.4630 6.6310 6.6310 6.7782 6.7782 6.8225 6.8225 9.1515 9.1515 9.2993 9.2993 10.6028 10.6028 11.2649 11.2649 k = 0.4722 0.2726 0.2948 ( 3486 PWs) bands (ev): -27.2819 -27.2819 -27.2816 -27.2816 -10.1959 -10.1959 -10.1894 -10.1894 -9.1339 -9.1339 -9.1187 -9.1187 -9.0113 -9.0113 -9.0042 -9.0042 1.2557 1.2557 2.7066 2.7066 3.5539 3.5539 3.5812 3.5812 4.3603 4.3603 4.4662 4.4662 6.6344 6.6344 6.7771 6.7771 6.8217 6.8217 9.1035 9.1035 9.3050 9.3050 10.6701 10.6701 11.2216 11.2216 k = 0.4676 0.2700 0.3100 ( 3486 PWs) bands (ev): -27.2820 -27.2820 -27.2816 -27.2816 -10.1976 -10.1976 -10.1910 -10.1910 -9.1416 -9.1416 -9.1260 -9.1260 -9.0027 -9.0027 -8.9953 -8.9953 1.2672 1.2672 2.7152 2.7152 3.5528 3.5528 3.5879 3.5879 4.3363 4.3363 4.4711 4.4711 6.6382 6.6382 6.7758 6.7758 6.8210 6.8210 9.0526 9.0526 9.3119 9.3119 10.7430 10.7430 11.1727 11.1727 k = 0.4630 0.2673 0.3251 ( 3484 PWs) bands (ev): -27.2820 -27.2820 -27.2815 -27.2815 -10.1995 -10.1995 -10.1928 -10.1928 -9.1494 -9.1494 -9.1330 -9.1330 -8.9940 -8.9940 -8.9863 -8.9863 1.2802 1.2802 2.7248 2.7248 3.5517 3.5517 3.5958 3.5958 4.3087 4.3087 4.4774 4.4774 6.6422 6.6422 6.7742 6.7742 6.8202 6.8202 9.0002 9.0002 9.3200 9.3200 10.8195 10.8195 11.1219 11.1219 k = 0.4583 0.2646 0.3402 ( 3478 PWs) bands (ev): -27.2821 -27.2821 -27.2814 -27.2814 -10.2016 -10.2016 -10.1948 -10.1948 -9.1572 -9.1572 -9.1396 -9.1396 -8.9854 -8.9854 -8.9774 -8.9774 1.2948 1.2948 2.7353 2.7353 3.5505 3.5505 3.6047 3.6047 4.2779 4.2779 4.4847 4.4847 6.6462 6.6462 6.7725 6.7725 6.8194 6.8194 8.9471 8.9471 9.3292 9.3292 10.8967 10.8967 11.0719 11.0719 k = 0.4537 0.2619 0.3553 ( 3486 PWs) bands (ev): -27.2822 -27.2822 -27.2812 -27.2812 -10.2039 -10.2039 -10.1969 -10.1969 -9.1650 -9.1650 -9.1457 -9.1457 -8.9769 -8.9769 -8.9685 -8.9685 1.3106 1.3106 2.7466 2.7466 3.5492 3.5492 3.6145 3.6145 4.2443 4.2443 4.4929 4.4929 6.6500 6.6500 6.7705 6.7705 6.8186 6.8186 8.8942 8.8942 9.3397 9.3397 10.9609 10.9609 11.0302 11.0302 k = 0.4491 0.2593 0.3704 ( 3482 PWs) bands (ev): -27.2823 -27.2823 -27.2811 -27.2811 -10.2063 -10.2063 -10.1992 -10.1992 -9.1727 -9.1727 -9.1514 -9.1514 -8.9685 -8.9685 -8.9599 -8.9599 1.3278 1.3278 2.7585 2.7585 3.5480 3.5480 3.6252 3.6252 4.2087 4.2087 4.5019 4.5019 6.6537 6.6537 6.7683 6.7683 6.8178 6.8178 8.8421 8.8421 9.3515 9.3515 10.9482 10.9482 10.9796 10.9796 k = 0.4444 0.2566 0.3856 ( 3480 PWs) bands (ev): -27.2824 -27.2824 -27.2809 -27.2809 -10.2089 -10.2089 -10.2016 -10.2016 -9.1804 -9.1804 -9.1566 -9.1566 -8.9602 -8.9602 -8.9515 -8.9515 1.3461 1.3461 2.7708 2.7708 3.5468 3.5468 3.6367 3.6367 4.1715 4.1715 4.5114 4.5114 6.6570 6.6570 6.7661 6.7661 6.8172 6.8172 8.7913 8.7913 9.3646 9.3646 10.9014 10.9014 10.9243 10.9243 k = 0.4398 0.2539 0.4007 ( 3482 PWs) bands (ev): -27.2826 -27.2826 -27.2806 -27.2806 -10.2116 -10.2116 -10.2041 -10.2041 -9.1879 -9.1879 -9.1612 -9.1612 -8.9521 -8.9521 -8.9433 -8.9433 1.3654 1.3654 2.7834 2.7834 3.5454 3.5454 3.6489 3.6489 4.1332 4.1332 4.5214 4.5214 6.6596 6.6596 6.7637 6.7637 6.8165 6.8165 8.7421 8.7421 9.3790 9.3790 10.8513 10.8513 10.8696 10.8696 k = 0.4352 0.2513 0.4158 ( 3486 PWs) bands (ev): -27.2828 -27.2828 -27.2804 -27.2804 -10.2143 -10.2143 -10.2066 -10.2066 -9.1954 -9.1954 -9.1654 -9.1654 -8.9441 -8.9441 -8.9355 -8.9355 1.3856 1.3856 2.7960 2.7960 3.5436 3.5436 3.6618 3.6618 4.0949 4.0949 4.5316 4.5316 6.6615 6.6615 6.7615 6.7615 6.8160 6.8160 8.6947 8.6947 9.3949 9.3949 10.8007 10.8007 10.8164 10.8164 k = 0.4306 0.2486 0.4309 ( 3488 PWs) bands (ev): -27.2830 -27.2830 -27.2801 -27.2801 -10.2171 -10.2171 -10.2092 -10.2092 -9.2027 -9.2027 -9.1691 -9.1691 -8.9363 -8.9363 -8.9280 -8.9280 1.4064 1.4064 2.8086 2.8086 3.5410 3.5410 3.6752 3.6752 4.0572 4.0572 4.5420 4.5420 6.6624 6.6624 6.7594 6.7594 6.8156 6.8156 8.6494 8.6494 9.4122 9.4122 10.7494 10.7494 10.7655 10.7655 k = 0.4259 0.2459 0.4460 ( 3480 PWs) bands (ev): -27.2833 -27.2833 -27.2798 -27.2798 -10.2199 -10.2199 -10.2118 -10.2118 -9.2098 -9.2098 -9.1724 -9.1724 -8.9288 -8.9288 -8.9210 -8.9210 1.4276 1.4276 2.8210 2.8210 3.5369 3.5369 3.6891 3.6891 4.0214 4.0214 4.5524 4.5524 6.6622 6.6622 6.7576 6.7576 6.8154 6.8154 8.6063 8.6063 9.4311 9.4311 10.6976 10.6976 10.7173 10.7173 k = 0.4213 0.2432 0.4612 ( 3476 PWs) bands (ev): -27.2836 -27.2836 -27.2794 -27.2794 -10.2227 -10.2227 -10.2144 -10.2144 -9.2167 -9.2167 -9.1751 -9.1751 -8.9215 -8.9215 -8.9144 -8.9144 1.4491 1.4491 2.8330 2.8330 3.5304 3.5304 3.7035 3.7035 3.9889 3.9889 4.5627 4.5627 6.6607 6.6607 6.7563 6.7563 6.8153 6.8153 8.5656 8.5656 9.4516 9.4516 10.6458 10.6458 10.6717 10.6717 k = 0.4167 0.2406 0.4763 ( 3470 PWs) bands (ev): -27.2839 -27.2839 -27.2790 -27.2790 -10.2255 -10.2255 -10.2169 -10.2169 -9.2234 -9.2234 -9.1774 -9.1774 -8.9144 -8.9144 -8.9082 -8.9082 1.4707 1.4707 2.8445 2.8445 3.5205 3.5205 3.7181 3.7181 3.9610 3.9610 4.5726 4.5726 6.6580 6.6580 6.7553 6.7553 6.8154 6.8154 8.5273 8.5273 9.4738 9.4738 10.5945 10.5945 10.6282 10.6282 k = 0.4120 0.2379 0.4914 ( 3476 PWs) bands (ev): -27.2843 -27.2843 -27.2785 -27.2785 -10.2283 -10.2283 -10.2192 -10.2192 -9.2298 -9.2298 -9.1793 -9.1793 -8.9077 -8.9077 -8.9024 -8.9024 1.4919 1.4919 2.8553 2.8553 3.5061 3.5061 3.7329 3.7329 3.9392 3.9392 4.5821 4.5821 6.6539 6.6539 6.7548 6.7548 6.8155 6.8155 8.4914 8.4914 9.4976 9.4976 10.5440 10.5440 10.5868 10.5868 k = 0.4074 0.2352 0.5065 ( 3489 PWs) bands (ev): -27.2847 -27.2847 -27.2781 -27.2781 -10.2310 -10.2310 -10.2215 -10.2215 -9.2360 -9.2360 -9.1807 -9.1807 -8.9015 -8.9015 -8.8969 -8.8969 1.5126 1.5126 2.8654 2.8654 3.4867 3.4867 3.7477 3.7477 3.9246 3.9246 4.5909 4.5909 6.6486 6.6486 6.7547 6.7547 6.8158 6.8158 8.4580 8.4580 9.5232 9.5232 10.4947 10.4947 10.5474 10.5474 k = 0.4028 0.2325 0.5217 ( 3489 PWs) bands (ev): -27.2852 -27.2852 -27.2775 -27.2775 -10.2338 -10.2338 -10.2235 -10.2235 -9.2420 -9.2420 -9.1817 -9.1817 -8.8962 -8.8962 -8.8913 -8.8913 1.5325 1.5325 2.8745 2.8745 3.4622 3.4622 3.7626 3.7626 3.9177 3.9177 4.5989 4.5989 6.6423 6.6423 6.7549 6.7549 6.8162 6.8162 8.4272 8.4272 9.5506 9.5506 10.4466 10.4466 10.5101 10.5101 k = 0.3981 0.2299 0.5368 ( 3489 PWs) bands (ev): -27.2857 -27.2857 -27.2770 -27.2770 -10.2365 -10.2365 -10.2252 -10.2252 -9.2477 -9.2477 -9.1822 -9.1822 -8.8919 -8.8919 -8.8856 -8.8856 1.5512 1.5512 2.8825 2.8825 3.4334 3.4334 3.7775 3.7775 3.9183 3.9183 4.6060 4.6060 6.6350 6.6350 6.7555 6.7555 6.8167 6.8167 8.3990 8.3990 9.5796 9.5796 10.3999 10.3999 10.4750 10.4750 k = 0.3935 0.2272 0.5519 ( 3488 PWs) bands (ev): -27.2862 -27.2862 -27.2764 -27.2764 -10.2393 -10.2393 -10.2267 -10.2267 -9.2531 -9.2531 -9.1824 -9.1824 -8.8885 -8.8885 -8.8797 -8.8797 1.5684 1.5684 2.8893 2.8893 3.4015 3.4015 3.7921 3.7921 3.9254 3.9254 4.6121 4.6121 6.6269 6.6269 6.7562 6.7562 6.8174 6.8174 8.3733 8.3733 9.6104 9.6104 10.3550 10.3550 10.4422 10.4422 k = 0.3889 0.2245 0.5670 ( 3484 PWs) bands (ev): -27.2868 -27.2868 -27.2757 -27.2757 -10.2420 -10.2420 -10.2278 -10.2278 -9.2582 -9.2582 -9.1822 -9.1822 -8.8859 -8.8859 -8.8740 -8.8740 1.5837 1.5837 2.8943 2.8943 3.3682 3.3682 3.8065 3.8065 3.9380 3.9380 4.6169 4.6169 6.6181 6.6181 6.7572 6.7572 6.8181 6.8181 8.3502 8.3502 9.6426 9.6426 10.3122 10.3122 10.4118 10.4118 k = 0.3843 0.2219 0.5821 ( 3480 PWs) bands (ev): -27.2875 -27.2875 -27.2751 -27.2751 -10.2446 -10.2446 -10.2285 -10.2285 -9.2630 -9.2630 -9.1816 -9.1816 -8.8841 -8.8841 -8.8684 -8.8684 1.5968 1.5968 2.8972 2.8972 3.3354 3.3354 3.8206 3.8206 3.9550 3.9550 4.6202 4.6202 6.6088 6.6088 6.7583 6.7583 6.8190 6.8190 8.3296 8.3296 9.6760 9.6760 10.2719 10.2719 10.3840 10.3840 k = 0.3796 0.2192 0.5973 ( 3486 PWs) bands (ev): -27.2881 -27.2881 -27.2744 -27.2744 -10.2473 -10.2473 -10.2289 -10.2289 -9.2675 -9.2675 -9.1807 -9.1807 -8.8829 -8.8829 -8.8630 -8.8630 1.6072 1.6072 2.8972 2.8972 3.3049 3.3049 3.8342 3.8342 3.9754 3.9754 4.6221 4.6221 6.5991 6.5991 6.7594 6.7594 6.8199 6.8199 8.3115 8.3115 9.7101 9.7101 10.2348 10.2348 10.3589 10.3589 k = 0.3750 0.2165 0.6124 ( 3480 PWs) bands (ev): -27.2889 -27.2889 -27.2736 -27.2736 -10.2499 -10.2499 -10.2288 -10.2288 -9.2716 -9.2716 -9.1793 -9.1793 -8.8825 -8.8825 -8.8578 -8.8578 1.6145 1.6145 2.8938 2.8938 3.2785 3.2785 3.8472 3.8472 3.9984 3.9984 4.6223 4.6223 6.5892 6.5892 6.7608 6.7608 6.8210 6.8210 8.2960 8.2960 9.7440 9.7440 10.2020 10.2020 10.3367 10.3367 k = 0.6250-0.0722 0.4082 ( 3480 PWs) bands (ev): -27.2889 -27.2889 -27.2736 -27.2736 -10.2499 -10.2499 -10.2288 -10.2288 -9.2716 -9.2716 -9.1793 -9.1793 -8.8825 -8.8825 -8.8578 -8.8578 1.6145 1.6145 2.8938 2.8938 3.2785 3.2785 3.8472 3.8472 3.9984 3.9984 4.6223 4.6223 6.5892 6.5892 6.7608 6.7608 6.8210 6.8210 8.2960 8.2960 9.7440 9.7440 10.2020 10.2020 10.3367 10.3367 k = 0.6172-0.0857 0.4082 ( 3480 PWs) bands (ev): -27.2901 -27.2901 -27.2723 -27.2723 -10.2542 -10.2542 -10.2283 -10.2283 -9.2782 -9.2782 -9.1768 -9.1768 -8.8823 -8.8823 -8.8494 -8.8494 1.6230 1.6230 2.8846 2.8846 3.2391 3.2391 3.8687 3.8687 4.0401 4.0401 4.6205 4.6205 6.5720 6.5720 6.7629 6.7629 6.8229 6.8229 8.2726 8.2726 9.8017 9.8017 10.1526 10.1526 10.3021 10.3021 k = 0.6094-0.0992 0.4082 ( 3468 PWs) bands (ev): -27.2913 -27.2913 -27.2711 -27.2711 -10.2583 -10.2583 -10.2278 -10.2278 -9.2844 -9.2844 -9.1744 -9.1744 -8.8821 -8.8821 -8.8414 -8.8414 1.6296 1.6296 2.8748 2.8748 3.2011 3.2011 3.8901 3.8901 4.0838 4.0838 4.6175 4.6175 6.5544 6.5544 6.7650 6.7650 6.8247 6.8247 8.2505 8.2505 9.8627 9.8627 10.1060 10.1060 10.2687 10.2687 k = 0.6016-0.1128 0.4082 ( 3464 PWs) bands (ev): -27.2924 -27.2924 -27.2700 -27.2700 -10.2622 -10.2622 -10.2273 -10.2273 -9.2902 -9.2902 -9.1720 -9.1720 -8.8819 -8.8819 -8.8338 -8.8338 1.6346 1.6346 2.8649 2.8649 3.1647 3.1647 3.9113 3.9113 4.1289 4.1289 4.6132 4.6132 6.5364 6.5364 6.7668 6.7668 6.8264 6.8264 8.2295 8.2295 9.9268 9.9268 10.0622 10.0622 10.2366 10.2366 k = 0.5938-0.1263 0.4082 ( 3464 PWs) bands (ev): -27.2934 -27.2934 -27.2689 -27.2689 -10.2658 -10.2658 -10.2269 -10.2269 -9.2956 -9.2956 -9.1696 -9.1696 -8.8818 -8.8818 -8.8266 -8.8266 1.6382 1.6382 2.8548 2.8548 3.1302 3.1302 3.9321 3.9321 4.1746 4.1746 4.6079 4.6079 6.5182 6.5182 6.7684 6.7684 6.8280 6.8280 8.2098 8.2098 9.9936 9.9936 10.0215 10.0215 10.2064 10.2064 k = 0.5859-0.1398 0.4082 ( 3464 PWs) bands (ev): -27.2944 -27.2944 -27.2680 -27.2680 -10.2692 -10.2692 -10.2266 -10.2266 -9.3005 -9.3005 -9.1674 -9.1674 -8.8816 -8.8816 -8.8199 -8.8199 1.6406 1.6406 2.8449 2.8449 3.0977 3.0977 3.9525 3.9525 4.2203 4.2203 4.6018 4.6018 6.4998 6.4998 6.7699 6.7699 6.8294 6.8294 8.1912 8.1912 9.9835 9.9835 10.0627 10.0627 10.1791 10.1791 k = 0.5781-0.1534 0.4082 ( 3460 PWs) bands (ev): -27.2953 -27.2953 -27.2671 -27.2671 -10.2723 -10.2723 -10.2263 -10.2263 -9.3051 -9.3051 -9.1654 -9.1654 -8.8814 -8.8814 -8.8136 -8.8136 1.6421 1.6421 2.8354 2.8354 3.0675 3.0675 3.9723 3.9723 4.2654 4.2654 4.5951 4.5951 6.4816 6.4816 6.7712 6.7712 6.8308 6.8308 8.1739 8.1739 9.9488 9.9488 10.1237 10.1237 10.1647 10.1647 k = 0.5703-0.1669 0.4082 ( 3460 PWs) bands (ev): -27.2961 -27.2961 -27.2662 -27.2662 -10.2751 -10.2751 -10.2261 -10.2261 -9.3092 -9.3092 -9.1634 -9.1634 -8.8812 -8.8812 -8.8079 -8.8079 1.6428 1.6428 2.8263 2.8263 3.0396 3.0396 3.9914 3.9914 4.3089 4.3089 4.5879 4.5879 6.4636 6.4636 6.7724 6.7724 6.8320 6.8320 8.1578 8.1578 9.9172 9.9172 10.1198 10.1198 10.2202 10.2202 k = 0.5625-0.1804 0.4082 ( 3460 PWs) bands (ev): -27.2968 -27.2968 -27.2655 -27.2655 -10.2776 -10.2776 -10.2259 -10.2259 -9.3128 -9.3128 -9.1616 -9.1616 -8.8810 -8.8810 -8.8028 -8.8028 1.6429 1.6429 2.8179 2.8179 3.0143 3.0143 4.0094 4.0094 4.3503 4.3503 4.5805 4.5805 6.4463 6.4463 6.7735 6.7735 6.8330 6.8330 8.1431 8.1431 9.8888 9.8888 10.0996 10.0996 10.2969 10.2969 k = 0.5547-0.1940 0.4082 ( 3464 PWs) bands (ev): -27.2974 -27.2974 -27.2648 -27.2648 -10.2798 -10.2798 -10.2257 -10.2257 -9.3161 -9.3161 -9.1600 -9.1600 -8.8808 -8.8808 -8.7982 -8.7982 1.6425 1.6425 2.8103 2.8103 2.9917 2.9917 4.0263 4.0263 4.3886 4.3886 4.5733 4.5733 6.4298 6.4298 6.7744 6.7744 6.8339 6.8339 8.1298 8.1298 9.8636 9.8636 10.0804 10.0804 10.3774 10.3774 k = 0.5469-0.2075 0.4082 ( 3466 PWs) bands (ev): -27.2980 -27.2980 -27.2643 -27.2643 -10.2818 -10.2818 -10.2256 -10.2256 -9.3189 -9.3189 -9.1586 -9.1586 -8.8807 -8.8807 -8.7941 -8.7941 1.6420 1.6420 2.8034 2.8034 2.9718 2.9718 4.0417 4.0417 4.4230 4.4230 4.5667 4.5667 6.4146 6.4146 6.7751 6.7751 6.8346 6.8346 8.1180 8.1180 9.8416 9.8416 10.0635 10.0635 10.4603 10.4603 k = 0.5391-0.2210 0.4082 ( 3464 PWs) bands (ev): -27.2985 -27.2985 -27.2638 -27.2638 -10.2834 -10.2834 -10.2255 -10.2255 -9.3213 -9.3213 -9.1574 -9.1574 -8.8806 -8.8806 -8.7907 -8.7907 1.6413 1.6413 2.7975 2.7975 2.9548 2.9548 4.0556 4.0556 4.4526 4.4526 4.5614 4.5614 6.4009 6.4009 6.7758 6.7758 6.8353 6.8353 8.1078 8.1078 9.8230 9.8230 10.0490 10.0490 10.5446 10.5446 k = 0.5312-0.2345 0.4082 ( 3476 PWs) bands (ev): -27.2989 -27.2989 -27.2634 -27.2634 -10.2848 -10.2848 -10.2254 -10.2254 -9.3232 -9.3232 -9.1564 -9.1564 -8.8805 -8.8805 -8.7878 -8.7878 1.6405 1.6405 2.7926 2.7926 2.9408 2.9408 4.0674 4.0674 4.4762 4.4762 4.5579 4.5579 6.3890 6.3890 6.7763 6.7763 6.8358 6.8358 8.0992 8.0992 9.8076 9.8076 10.0371 10.0371 10.6294 10.6294 k = 0.5234-0.2481 0.4082 ( 3478 PWs) bands (ev): -27.2992 -27.2992 -27.2631 -27.2631 -10.2858 -10.2858 -10.2253 -10.2253 -9.3247 -9.3247 -9.1556 -9.1556 -8.8804 -8.8804 -8.7856 -8.7856 1.6398 1.6398 2.7887 2.7887 2.9298 2.9298 4.0769 4.0769 4.4929 4.4929 4.5573 4.5573 6.3795 6.3795 6.7767 6.7767 6.8362 6.8362 8.0925 8.0925 9.7957 9.7957 10.0279 10.0279 10.7127 10.7127 k = 0.5156-0.2616 0.4082 ( 3486 PWs) bands (ev): -27.2994 -27.2994 -27.2628 -27.2628 -10.2866 -10.2866 -10.2253 -10.2253 -9.3258 -9.3258 -9.1550 -9.1550 -8.8803 -8.8803 -8.7840 -8.7840 1.6393 1.6393 2.7859 2.7859 2.9219 2.9219 4.0839 4.0839 4.5024 4.5024 4.5593 4.5593 6.3724 6.3724 6.7769 6.7769 6.8364 6.8364 8.0877 8.0877 9.7872 9.7872 10.0212 10.0212 10.7904 10.7904 k = 0.5078-0.2751 0.4082 ( 3490 PWs) bands (ev): -27.2995 -27.2995 -27.2627 -27.2627 -10.2871 -10.2871 -10.2253 -10.2253 -9.3265 -9.3265 -9.1546 -9.1546 -8.8803 -8.8803 -8.7831 -8.7831 1.6389 1.6389 2.7842 2.7842 2.9172 2.9172 4.0882 4.0882 4.5067 4.5067 4.5620 4.5620 6.3680 6.3680 6.7771 6.7771 6.8365 6.8365 8.0847 8.0847 9.7820 9.7820 10.0172 10.0172 10.8523 10.8523 k = 0.5000-0.2887 0.4082 ( 3490 PWs) bands (ev): -27.2996 -27.2996 -27.2627 -27.2627 -10.2872 -10.2872 -10.2253 -10.2253 -9.3267 -9.3267 -9.1545 -9.1545 -8.8803 -8.8803 -8.7827 -8.7827 1.6388 1.6388 2.7837 2.7837 2.9156 2.9156 4.0897 4.0897 4.5078 4.5078 4.5632 4.5632 6.3665 6.3665 6.7772 6.7772 6.8366 6.8366 8.0838 8.0838 9.7803 9.7803 10.0159 10.0159 10.8781 10.8781 Writing output data file Sr2FeH6.save init_run : 0.22s CPU 0.36s WALL ( 1 calls) electrons : 122.74s CPU 124.81s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 122.74s CPU 124.80s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.06s CPU 0.07s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 292 calls) cegterg : 111.20s CPU 112.66s WALL ( 418 calls) Called by sum_band: Called by *egterg: h_psi : 67.50s CPU 68.66s WALL ( 7460 calls) s_psi : 2.76s CPU 2.80s WALL ( 7460 calls) g_psi : 0.14s CPU 0.14s WALL ( 6750 calls) cdiaghg : 40.68s CPU 41.37s WALL ( 7042 calls) cegterg:over : 3.22s CPU 3.28s WALL ( 6750 calls) cegterg:upda : 2.92s CPU 2.90s WALL ( 6750 calls) cegterg:last : 1.48s CPU 1.34s WALL ( 1006 calls) cdiaghg:chol : 2.12s CPU 2.20s WALL ( 7042 calls) cdiaghg:inve : 1.22s CPU 1.36s WALL ( 7042 calls) cdiaghg:para : 2.48s CPU 2.29s WALL ( 14084 calls) Called by h_psi: h_psi:vloc : 60.91s CPU 62.13s WALL ( 7460 calls) h_psi:vnl : 6.45s CPU 6.40s WALL ( 7460 calls) add_vuspsi : 3.52s CPU 3.34s WALL ( 7460 calls) General routines calbec : 2.92s CPU 3.04s WALL ( 7460 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 56.97s CPU 58.50s WALL ( 585388 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.13s CPU 0.22s WALL ( 584 calls) Parallel routines fft_scatter : 17.68s CPU 17.99s WALL ( 585411 calls) PWSCF : 2m14.42s CPU 2m28.27s WALL This run was terminated on: 18:11:38 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=