Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 11:18:24 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: ./RbI.save/ file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 47 26 8 1296 549 88 Max 49 27 10 1298 563 90 Sum 1723 967 295 46679 20107 3215 bravais-lattice index = 14 lattice parameter (alat) = 9.7934 a.u. unit-cell volume = 664.1841 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 37.0000 Ry charge density cutoff = 259.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.793422 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 I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 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 I 7.00 126.90450 I( 1.00) Rb 9.00 85.46780 Rb( 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 0.5454546), 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 0.3586956), wk = 0.0034247 k( 110) = ( 0.1711957 0.1711957 0.3423913), wk = 0.0034247 k( 111) = ( 0.1630435 0.1630435 0.3260870), wk = 0.0034247 k( 112) = ( 0.1548913 0.1548913 0.3097826), wk = 0.0034247 k( 113) = ( 0.1467391 0.1467391 0.2934783), wk = 0.0034247 k( 114) = ( 0.1385870 0.1385870 0.2771739), wk = 0.0034247 k( 115) = ( 0.1304348 0.1304348 0.2608696), wk = 0.0034247 k( 116) = ( 0.1222826 0.1222826 0.2445652), wk = 0.0034247 k( 117) = ( 0.1141304 0.1141304 0.2282609), wk = 0.0034247 k( 118) = ( 0.1059783 0.1059783 0.2119565), wk = 0.0034247 k( 119) = ( 0.0978261 0.0978261 0.1956522), wk = 0.0034247 k( 120) = ( 0.0896739 0.0896739 0.1793478), wk = 0.0034247 k( 121) = ( 0.0815217 0.0815217 0.1630435), wk = 0.0034247 k( 122) = ( 0.0733696 0.0733696 0.1467391), wk = 0.0034247 k( 123) = ( 0.0652174 0.0652174 0.1304348), wk = 0.0034247 k( 124) = ( 0.0570652 0.0570652 0.1141304), wk = 0.0034247 k( 125) = ( 0.0489130 0.0489130 0.0978261), wk = 0.0034247 k( 126) = ( 0.0407609 0.0407609 0.0815217), wk = 0.0034247 k( 127) = ( 0.0326087 0.0326087 0.0652174), wk = 0.0034247 k( 128) = ( 0.0244565 0.0244565 0.0489130), wk = 0.0034247 k( 129) = ( 0.0163043 0.0163043 0.0326087), wk = 0.0034247 k( 130) = ( 0.0081522 0.0081522 0.0163044), 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 0.6018518), wk = 0.0034247 k( 260) = ( 0.4444444 0.4444444 0.6111111), wk = 0.0034247 k( 261) = ( 0.4398148 0.4398148 0.6203704), wk = 0.0034247 k( 262) = ( 0.4351852 0.4351852 0.6296296), wk = 0.0034247 k( 263) = ( 0.4305556 0.4305556 0.6388889), wk = 0.0034247 k( 264) = ( 0.4259259 0.4259259 0.6481482), wk = 0.0034247 k( 265) = ( 0.4212963 0.4212963 0.6574074), wk = 0.0034247 k( 266) = ( 0.4166667 0.4166667 0.6666667), wk = 0.0034247 k( 267) = ( 0.4120370 0.4120370 0.6759259), wk = 0.0034247 k( 268) = ( 0.4074074 0.4074074 0.6851852), wk = 0.0034247 k( 269) = ( 0.4027778 0.4027778 0.6944444), wk = 0.0034247 k( 270) = ( 0.3981481 0.3981482 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: 46679 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 20107 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 150, 24) NL pseudopotentials 0.08 Mb ( 75, 68) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1297) G-vector shells 0.00 Mb ( 380) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.22 Mb ( 150, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.05 Mb ( 68, 2, 24) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./RbI.save/charge-density.dat Starting wfc are 24 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.1 secs Computing kpt #: 2 total cpu time spent up to now is 2.3 secs Computing kpt #: 3 total cpu time spent up to now is 2.5 secs Computing kpt #: 4 total cpu time spent up to now is 2.6 secs Computing kpt #: 5 total cpu time spent up to now is 2.8 secs Computing kpt #: 6 total cpu time spent up to now is 3.0 secs Computing kpt #: 7 total cpu time spent up to now is 3.1 secs Computing kpt #: 8 total cpu time spent up to now is 3.3 secs Computing kpt #: 9 total cpu time spent up to now is 3.4 secs Computing kpt #: 10 total cpu time spent up to now is 3.6 secs Computing kpt #: 11 total cpu time spent up to now is 3.7 secs Computing kpt #: 12 total cpu time spent up to now is 3.9 secs Computing kpt #: 13 total cpu time spent up to now is 4.0 secs Computing kpt #: 14 total cpu time spent up to now is 4.2 secs Computing kpt #: 15 total cpu time spent up to now is 4.4 secs Computing kpt #: 16 total cpu time spent up to now is 4.5 secs Computing kpt #: 17 total cpu time spent up to now is 4.7 secs Computing kpt #: 18 total cpu time spent up to now is 4.8 secs Computing kpt #: 19 total cpu time spent up to now is 5.0 secs Computing kpt #: 20 total cpu time spent up to now is 5.2 secs Computing kpt #: 21 total cpu time spent up to now is 5.3 secs Computing kpt #: 22 total cpu time spent up to now is 5.5 secs Computing kpt #: 23 total cpu time spent up to now is 5.7 secs Computing kpt #: 24 total cpu time spent up to now is 5.9 secs Computing kpt #: 25 total cpu time spent up to now is 6.4 secs Computing kpt #: 26 total cpu time spent up to now is 6.6 secs Computing kpt #: 27 total cpu time spent up to now is 6.7 secs Computing kpt #: 28 total cpu time spent up to now is 6.9 secs Computing kpt #: 29 total cpu time spent up to now is 7.1 secs Computing kpt #: 30 total cpu time spent up to now is 7.2 secs Computing kpt #: 31 total cpu time spent up to now is 7.4 secs Computing kpt #: 32 total cpu time spent up to now is 7.5 secs Computing kpt #: 33 total cpu time spent up to now is 7.7 secs Computing kpt #: 34 total cpu time spent up to now is 7.9 secs Computing kpt #: 35 total cpu time spent up to now is 8.1 secs Computing kpt #: 36 total cpu time spent up to now is 8.2 secs Computing kpt #: 37 total cpu time spent up to now is 8.4 secs Computing kpt #: 38 total cpu time spent up to now is 8.6 secs Computing kpt #: 39 total cpu time spent up to now is 8.7 secs Computing kpt #: 40 total cpu time spent up to now is 8.9 secs Computing kpt #: 41 total cpu time spent up to now is 9.1 secs Computing kpt #: 42 total cpu time spent up to now is 9.3 secs Computing kpt #: 43 total cpu time spent up to now is 9.4 secs Computing kpt #: 44 total cpu time spent up to now is 9.7 secs Computing kpt #: 45 total cpu time spent up to now is 9.9 secs Computing kpt #: 46 total cpu time spent up to now is 10.2 secs Computing kpt #: 47 total cpu time spent up to now is 10.4 secs Computing kpt #: 48 total cpu time spent up to now is 10.6 secs Computing kpt #: 49 total cpu time spent up to now is 10.8 secs Computing kpt #: 50 total cpu time spent up to now is 10.9 secs Computing kpt #: 51 total cpu time spent up to now is 11.1 secs Computing kpt #: 52 total cpu time spent up to now is 11.3 secs Computing kpt #: 53 total cpu time spent up to now is 11.5 secs Computing kpt #: 54 total cpu time spent up to now is 11.7 secs Computing kpt #: 55 total cpu time spent up to now is 11.8 secs Computing kpt #: 56 total cpu time spent up to now is 12.0 secs Computing kpt #: 57 total cpu time spent up to now is 12.2 secs Computing kpt #: 58 total cpu time spent up to now is 12.3 secs Computing kpt #: 59 total cpu time spent up to now is 12.5 secs Computing kpt #: 60 total cpu time spent up to now is 12.7 secs Computing kpt #: 61 total cpu time spent up to now is 12.8 secs Computing kpt #: 62 total cpu time spent up to now is 13.0 secs Computing kpt #: 63 total cpu time spent up to now is 13.1 secs Computing kpt #: 64 total cpu time spent up to now is 13.3 secs Computing kpt #: 65 total cpu time spent up to now is 13.4 secs Computing kpt #: 66 total cpu time spent up to now is 13.6 secs Computing kpt #: 67 total cpu time spent up to now is 13.7 secs Computing kpt #: 68 total cpu time spent up to now is 13.9 secs Computing kpt #: 69 total cpu time spent up to now is 14.0 secs Computing kpt #: 70 total cpu time spent up to now is 14.2 secs Computing kpt #: 71 total cpu time spent up to now is 14.3 secs Computing kpt #: 72 total cpu time spent up to now is 14.5 secs Computing kpt #: 73 total cpu time spent up to now is 14.7 secs Computing kpt #: 74 total cpu time spent up to now is 14.8 secs Computing kpt #: 75 total cpu time spent up to now is 15.0 secs Computing kpt #: 76 total cpu time spent up to now is 15.1 secs Computing kpt #: 77 total cpu time spent up to now is 15.3 secs Computing kpt #: 78 total cpu time spent up to now is 15.4 secs Computing kpt #: 79 total cpu time spent up to now is 15.6 secs Computing kpt #: 80 total cpu time spent up to now is 15.8 secs Computing kpt #: 81 total cpu time spent up to now is 15.9 secs Computing kpt #: 82 total cpu time spent up to now is 16.1 secs Computing kpt #: 83 total cpu time spent up to now is 16.2 secs Computing kpt #: 84 total cpu time spent up to now is 16.4 secs Computing kpt #: 85 total cpu time spent up to now is 16.5 secs Computing kpt #: 86 total cpu time spent up to now is 16.7 secs Computing kpt #: 87 total cpu time spent up to now is 16.8 secs Computing kpt #: 88 total cpu time spent up to now is 17.0 secs Computing kpt #: 89 total cpu time spent up to now is 17.2 secs Computing kpt #: 90 total cpu time spent up to now is 17.3 secs Computing kpt #: 91 total cpu time spent up to now is 17.5 secs Computing kpt #: 92 total cpu time spent up to now is 17.6 secs Computing kpt #: 93 total cpu time spent up to now is 17.8 secs Computing kpt #: 94 total cpu time spent up to now is 18.0 secs Computing kpt #: 95 total cpu time spent up to now is 18.2 secs Computing kpt #: 96 total cpu time spent up to now is 18.3 secs Computing kpt #: 97 total cpu time spent up to now is 18.5 secs Computing kpt #: 98 total cpu time spent up to now is 18.7 secs Computing kpt #: 99 total cpu time spent up to now is 18.9 secs Computing kpt #: 100 total cpu time spent up to now is 19.1 secs Computing kpt #: 101 total cpu time spent up to now is 19.2 secs Computing kpt #: 102 total cpu time spent up to now is 19.4 secs Computing kpt #: 103 total cpu time spent up to now is 19.6 secs Computing kpt #: 104 total cpu time spent up to now is 19.7 secs Computing kpt #: 105 total cpu time spent up to now is 19.9 secs Computing kpt #: 106 total cpu time spent up to now is 20.1 secs Computing kpt #: 107 total cpu time spent up to now is 20.2 secs Computing kpt #: 108 total cpu time spent up to now is 20.4 secs Computing kpt #: 109 total cpu time spent up to now is 20.5 secs Computing kpt #: 110 total cpu time spent up to now is 20.7 secs Computing kpt #: 111 total cpu time spent up to now is 20.9 secs Computing kpt #: 112 total cpu time spent up to now is 21.0 secs Computing kpt #: 113 total cpu time spent up to now is 21.2 secs Computing kpt #: 114 total cpu time spent up to now is 21.3 secs Computing kpt #: 115 total cpu time spent up to now is 21.5 secs Computing kpt #: 116 total cpu time spent up to now is 21.7 secs Computing kpt #: 117 total cpu time spent up to now is 21.8 secs Computing kpt #: 118 total cpu time spent up to now is 22.0 secs Computing kpt #: 119 total cpu time spent up to now is 22.1 secs Computing kpt #: 120 total cpu time spent up to now is 22.3 secs Computing kpt #: 121 total cpu time spent up to now is 22.4 secs Computing kpt #: 122 total cpu time spent up to now is 22.6 secs Computing kpt #: 123 total cpu time spent up to now is 22.7 secs Computing kpt #: 124 total cpu time spent up to now is 22.9 secs Computing kpt #: 125 total cpu time spent up to now is 23.1 secs Computing kpt #: 126 total cpu time spent up to now is 23.2 secs Computing kpt #: 127 total cpu time spent up to now is 23.4 secs Computing kpt #: 128 total cpu time spent up to now is 23.5 secs Computing kpt #: 129 total cpu time spent up to now is 23.7 secs Computing kpt #: 130 total cpu time spent up to now is 23.8 secs Computing kpt #: 131 total cpu time spent up to now is 24.0 secs Computing kpt #: 132 total cpu time spent up to now is 24.1 secs Computing kpt #: 133 total cpu time spent up to now is 24.3 secs Computing kpt #: 134 total cpu time spent up to now is 24.5 secs Computing kpt #: 135 total cpu time spent up to now is 24.6 secs Computing kpt #: 136 total cpu time spent up to now is 24.8 secs Computing kpt #: 137 total cpu time spent up to now is 24.9 secs Computing kpt #: 138 total cpu time spent up to now is 25.1 secs Computing kpt #: 139 total cpu time spent up to now is 25.2 secs Computing kpt #: 140 total cpu time spent up to now is 25.4 secs Computing kpt #: 141 total cpu time spent up to now is 25.6 secs Computing kpt #: 142 total cpu time spent up to now is 25.7 secs Computing kpt #: 143 total cpu time spent up to now is 25.9 secs Computing kpt #: 144 total cpu time spent up to now is 26.0 secs Computing kpt #: 145 total cpu time spent up to now is 26.2 secs Computing kpt #: 146 total cpu time spent up to now is 26.3 secs Computing kpt #: 147 total cpu time spent up to now is 26.5 secs Computing kpt #: 148 total cpu time spent up to now is 26.7 secs Computing kpt #: 149 total cpu time spent up to now is 26.8 secs Computing kpt #: 150 total cpu time spent up to now is 27.0 secs Computing kpt #: 151 total cpu time spent up to now is 27.1 secs Computing kpt #: 152 total cpu time spent up to now is 27.3 secs Computing kpt #: 153 total cpu time spent up to now is 27.5 secs Computing kpt #: 154 total cpu time spent up to now is 27.6 secs Computing kpt #: 155 total cpu time spent up to now is 27.8 secs Computing kpt #: 156 total cpu time spent up to now is 28.0 secs Computing kpt #: 157 total cpu time spent up to now is 28.1 secs Computing kpt #: 158 total cpu time spent up to now is 28.3 secs Computing kpt #: 159 total cpu time spent up to now is 28.5 secs Computing kpt #: 160 total cpu time spent up to now is 28.7 secs Computing kpt #: 161 total cpu time spent up to now is 28.8 secs Computing kpt #: 162 total cpu time spent up to now is 29.0 secs Computing kpt #: 163 total cpu time spent up to now is 29.2 secs Computing kpt #: 164 total cpu time spent up to now is 29.4 secs Computing kpt #: 165 total cpu time spent up to now is 29.6 secs Computing kpt #: 166 total cpu time spent up to now is 29.8 secs Computing kpt #: 167 total cpu time spent up to now is 30.0 secs Computing kpt #: 168 total cpu time spent up to now is 30.2 secs Computing kpt #: 169 total cpu time spent up to now is 30.4 secs Computing kpt #: 170 total cpu time spent up to now is 30.6 secs Computing kpt #: 171 total cpu time spent up to now is 30.8 secs Computing kpt #: 172 total cpu time spent up to now is 31.1 secs Computing kpt #: 173 total cpu time spent up to now is 31.3 secs Computing kpt #: 174 total cpu time spent up to now is 31.5 secs Computing kpt #: 175 total cpu time spent up to now is 31.7 secs Computing kpt #: 176 total cpu time spent up to now is 32.0 secs Computing kpt #: 177 total cpu time spent up to now is 32.3 secs Computing kpt #: 178 total cpu time spent up to now is 32.6 secs Computing kpt #: 179 total cpu time spent up to now is 32.9 secs Computing kpt #: 180 total cpu time spent up to now is 33.2 secs Computing kpt #: 181 total cpu time spent up to now is 33.5 secs Computing kpt #: 182 total cpu time spent up to now is 33.7 secs Computing kpt #: 183 total cpu time spent up to now is 33.9 secs Computing kpt #: 184 total cpu time spent up to now is 34.1 secs Computing kpt #: 185 total cpu time spent up to now is 34.3 secs Computing kpt #: 186 total cpu time spent up to now is 34.5 secs Computing kpt #: 187 total cpu time spent up to now is 34.7 secs Computing kpt #: 188 total cpu time spent up to now is 34.9 secs Computing kpt #: 189 total cpu time spent up to now is 35.0 secs Computing kpt #: 190 total cpu time spent up to now is 35.2 secs Computing kpt #: 191 total cpu time spent up to now is 35.4 secs Computing kpt #: 192 total cpu time spent up to now is 35.5 secs Computing kpt #: 193 total cpu time spent up to now is 35.7 secs Computing kpt #: 194 total cpu time spent up to now is 35.9 secs Computing kpt #: 195 total cpu time spent up to now is 36.0 secs Computing kpt #: 196 total cpu time spent up to now is 36.2 secs Computing kpt #: 197 total cpu time spent up to now is 36.4 secs Computing kpt #: 198 total cpu time spent up to now is 36.5 secs Computing kpt #: 199 total cpu time spent up to now is 36.7 secs Computing kpt #: 200 total cpu time spent up to now is 36.9 secs Computing kpt #: 201 total cpu time spent up to now is 37.0 secs Computing kpt #: 202 total cpu time spent up to now is 37.2 secs Computing kpt #: 203 total cpu time spent up to now is 37.3 secs Computing kpt #: 204 total cpu time spent up to now is 37.5 secs Computing kpt #: 205 total cpu time spent up to now is 37.6 secs Computing kpt #: 206 total cpu time spent up to now is 37.8 secs Computing kpt #: 207 total cpu time spent up to now is 38.0 secs Computing kpt #: 208 total cpu time spent up to now is 38.1 secs Computing kpt #: 209 total cpu time spent up to now is 38.3 secs Computing kpt #: 210 total cpu time spent up to now is 38.4 secs Computing kpt #: 211 total cpu time spent up to now is 38.6 secs Computing kpt #: 212 total cpu time spent up to now is 38.7 secs Computing kpt #: 213 total cpu time spent up to now is 38.9 secs Computing kpt #: 214 total cpu time spent up to now is 39.0 secs Computing kpt #: 215 total cpu time spent up to now is 39.2 secs Computing kpt #: 216 total cpu time spent up to now is 39.3 secs Computing kpt #: 217 total cpu time spent up to now is 39.5 secs Computing kpt #: 218 total cpu time spent up to now is 39.6 secs Computing kpt #: 219 total cpu time spent up to now is 39.8 secs Computing kpt #: 220 total cpu time spent up to now is 40.0 secs Computing kpt #: 221 total cpu time spent up to now is 40.1 secs Computing kpt #: 222 total cpu time spent up to now is 40.3 secs Computing kpt #: 223 total cpu time spent up to now is 40.4 secs Computing kpt #: 224 total cpu time spent up to now is 40.6 secs Computing kpt #: 225 total cpu time spent up to now is 40.7 secs Computing kpt #: 226 total cpu time spent up to now is 40.9 secs Computing kpt #: 227 total cpu time spent up to now is 41.0 secs Computing kpt #: 228 total cpu time spent up to now is 41.2 secs Computing kpt #: 229 total cpu time spent up to now is 41.4 secs Computing kpt #: 230 total cpu time spent up to now is 41.5 secs Computing kpt #: 231 total cpu time spent up to now is 41.7 secs Computing kpt #: 232 total cpu time spent up to now is 41.9 secs Computing kpt #: 233 total cpu time spent up to now is 42.0 secs Computing kpt #: 234 total cpu time spent up to now is 42.2 secs Computing kpt #: 235 total cpu time spent up to now is 42.3 secs Computing kpt #: 236 total cpu time spent up to now is 42.5 secs Computing kpt #: 237 total cpu time spent up to now is 42.7 secs Computing kpt #: 238 total cpu time spent up to now is 42.8 secs Computing kpt #: 239 total cpu time spent up to now is 43.0 secs Computing kpt #: 240 total cpu time spent up to now is 43.2 secs Computing kpt #: 241 total cpu time spent up to now is 43.4 secs Computing kpt #: 242 total cpu time spent up to now is 43.6 secs Computing kpt #: 243 total cpu time spent up to now is 43.9 secs Computing kpt #: 244 total cpu time spent up to now is 44.1 secs Computing kpt #: 245 total cpu time spent up to now is 44.3 secs Computing kpt #: 246 total cpu time spent up to now is 44.5 secs Computing kpt #: 247 total cpu time spent up to now is 44.7 secs Computing kpt #: 248 total cpu time spent up to now is 44.9 secs Computing kpt #: 249 total cpu time spent up to now is 45.1 secs Computing kpt #: 250 total cpu time spent up to now is 45.3 secs Computing kpt #: 251 total cpu time spent up to now is 45.6 secs Computing kpt #: 252 total cpu time spent up to now is 45.8 secs Computing kpt #: 253 total cpu time spent up to now is 46.0 secs Computing kpt #: 254 total cpu time spent up to now is 46.2 secs Computing kpt #: 255 total cpu time spent up to now is 46.4 secs Computing kpt #: 256 total cpu time spent up to now is 46.6 secs Computing kpt #: 257 total cpu time spent up to now is 46.9 secs Computing kpt #: 258 total cpu time spent up to now is 47.1 secs Computing kpt #: 259 total cpu time spent up to now is 47.3 secs Computing kpt #: 260 total cpu time spent up to now is 47.5 secs Computing kpt #: 261 total cpu time spent up to now is 47.7 secs Computing kpt #: 262 total cpu time spent up to now is 47.9 secs Computing kpt #: 263 total cpu time spent up to now is 48.1 secs Computing kpt #: 264 total cpu time spent up to now is 48.3 secs Computing kpt #: 265 total cpu time spent up to now is 48.5 secs Computing kpt #: 266 total cpu time spent up to now is 48.6 secs Computing kpt #: 267 total cpu time spent up to now is 48.8 secs Computing kpt #: 268 total cpu time spent up to now is 49.0 secs Computing kpt #: 269 total cpu time spent up to now is 49.1 secs Computing kpt #: 270 total cpu time spent up to now is 49.3 secs Computing kpt #: 271 total cpu time spent up to now is 49.4 secs Computing kpt #: 272 total cpu time spent up to now is 49.6 secs Computing kpt #: 273 total cpu time spent up to now is 49.8 secs Computing kpt #: 274 total cpu time spent up to now is 49.9 secs Computing kpt #: 275 total cpu time spent up to now is 50.1 secs Computing kpt #: 276 total cpu time spent up to now is 50.2 secs Computing kpt #: 277 total cpu time spent up to now is 50.4 secs Computing kpt #: 278 total cpu time spent up to now is 50.5 secs Computing kpt #: 279 total cpu time spent up to now is 50.7 secs Computing kpt #: 280 total cpu time spent up to now is 50.9 secs Computing kpt #: 281 total cpu time spent up to now is 51.0 secs Computing kpt #: 282 total cpu time spent up to now is 51.2 secs Computing kpt #: 283 total cpu time spent up to now is 51.4 secs Computing kpt #: 284 total cpu time spent up to now is 51.6 secs Computing kpt #: 285 total cpu time spent up to now is 51.7 secs Computing kpt #: 286 total cpu time spent up to now is 51.9 secs Computing kpt #: 287 total cpu time spent up to now is 52.1 secs Computing kpt #: 288 total cpu time spent up to now is 52.3 secs Computing kpt #: 289 total cpu time spent up to now is 52.4 secs Computing kpt #: 290 total cpu time spent up to now is 52.6 secs Computing kpt #: 291 total cpu time spent up to now is 52.8 secs Computing kpt #: 292 total cpu time spent up to now is 53.0 secs ethr = 6.25E-08, avg # of iterations = 20.4 total cpu time spent up to now is 53.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2565 PWs) bands (ev): -23.7133 -23.7133 -8.9819 -8.9819 -8.4080 -8.4080 -7.5323 -7.5323 -7.5323 -7.5323 0.6653 0.6653 1.6768 1.6768 1.6768 1.6768 5.2684 5.2684 7.6167 7.6167 7.6167 7.6167 7.6376 7.6376 k = 0.0116-0.0067 0.0095 ( 2589 PWs) bands (ev): -23.7133 -23.7133 -8.9823 -8.9823 -8.4077 -8.4077 -7.5324 -7.5324 -7.5320 -7.5320 0.6642 0.6642 1.6741 1.6741 1.6763 1.6763 5.2730 5.2730 7.6149 7.6149 7.6199 7.6199 7.6390 7.6390 k = 0.0233-0.0134 0.0190 ( 2577 PWs) bands (ev): -23.7133 -23.7133 -8.9835 -8.9835 -8.4068 -8.4068 -7.5325 -7.5325 -7.5311 -7.5311 0.6610 0.6610 1.6664 1.6664 1.6748 1.6748 5.2866 5.2866 7.6066 7.6066 7.6294 7.6294 7.6465 7.6465 k = 0.0349-0.0201 0.0285 ( 2561 PWs) bands (ev): -23.7133 -23.7133 -8.9855 -8.9855 -8.4054 -8.4054 -7.5328 -7.5328 -7.5297 -7.5297 0.6557 0.6557 1.6538 1.6538 1.6725 1.6725 5.3091 5.3091 7.5900 7.5900 7.6452 7.6452 7.6618 7.6618 k = 0.0465-0.0269 0.0380 ( 2561 PWs) bands (ev): -23.7132 -23.7132 -8.9882 -8.9882 -8.4035 -8.4035 -7.5332 -7.5332 -7.5277 -7.5277 0.6483 0.6483 1.6367 1.6367 1.6692 1.6692 5.3398 5.3398 7.5663 7.5663 7.6673 7.6673 7.6844 7.6844 k = 0.0581-0.0336 0.0475 ( 2561 PWs) bands (ev): -23.7132 -23.7132 -8.9915 -8.9915 -8.4011 -8.4011 -7.5337 -7.5337 -7.5252 -7.5252 0.6389 0.6389 1.6157 1.6157 1.6651 1.6651 5.3781 5.3781 7.5363 7.5363 7.6957 7.6957 7.7138 7.7138 k = 0.0698-0.0403 0.0570 ( 2545 PWs) bands (ev): -23.7131 -23.7131 -8.9953 -8.9953 -8.3984 -8.3984 -7.5342 -7.5342 -7.5223 -7.5223 0.6276 0.6276 1.5915 1.5915 1.6601 1.6601 5.4234 5.4234 7.5010 7.5010 7.7302 7.7302 7.7498 7.7498 k = 0.0814-0.0470 0.0665 ( 2541 PWs) bands (ev): -23.7130 -23.7130 -8.9995 -8.9995 -8.3955 -8.3955 -7.5349 -7.5349 -7.5191 -7.5191 0.6144 0.6144 1.5646 1.5646 1.6544 1.6544 5.4749 5.4749 7.4610 7.4610 7.7709 7.7709 7.7922 7.7922 k = 0.0930-0.0537 0.0760 ( 2549 PWs) bands (ev): -23.7129 -23.7129 -9.0040 -9.0040 -8.3923 -8.3923 -7.5357 -7.5357 -7.5157 -7.5157 0.5995 0.5995 1.5359 1.5359 1.6479 1.6479 5.5316 5.5316 7.4171 7.4171 7.8175 7.8175 7.8409 7.8409 k = 0.1047-0.0604 0.0854 ( 2549 PWs) bands (ev): -23.7128 -23.7128 -9.0086 -9.0086 -8.3892 -8.3892 -7.5365 -7.5365 -7.5120 -7.5120 0.5830 0.5830 1.5059 1.5059 1.6408 1.6408 5.5928 5.5928 7.3699 7.3699 7.8701 7.8701 7.8957 7.8957 k = 0.1163-0.0671 0.0949 ( 2549 PWs) bands (ev): -23.7127 -23.7127 -9.0133 -9.0133 -8.3860 -8.3860 -7.5375 -7.5375 -7.5083 -7.5083 0.5652 0.5652 1.4754 1.4754 1.6331 1.6331 5.6576 5.6576 7.3201 7.3201 7.9285 7.9285 7.9566 7.9566 k = 0.1279-0.0738 0.1044 ( 2549 PWs) bands (ev): -23.7126 -23.7126 -9.0178 -9.0178 -8.3829 -8.3829 -7.5385 -7.5385 -7.5047 -7.5047 0.5462 0.5462 1.4448 1.4448 1.6249 1.6249 5.7254 5.7254 7.2683 7.2683 7.9927 7.9927 8.0234 8.0234 k = 0.1395-0.0806 0.1139 ( 2549 PWs) bands (ev): -23.7125 -23.7125 -9.0221 -9.0221 -8.3800 -8.3800 -7.5397 -7.5397 -7.5011 -7.5011 0.5263 0.5263 1.4146 1.4146 1.6163 1.6163 5.7955 5.7955 7.2151 7.2151 8.0624 8.0624 8.0960 8.0960 k = 0.1512-0.0873 0.1234 ( 2553 PWs) bands (ev): -23.7123 -23.7123 -9.0260 -9.0260 -8.3773 -8.3773 -7.5408 -7.5408 -7.4979 -7.4979 0.5057 0.5057 1.3852 1.3852 1.6074 1.6074 5.8673 5.8673 7.1609 7.1609 8.1375 8.1375 8.1742 8.1742 k = 0.1628-0.0940 0.1329 ( 2553 PWs) bands (ev): -23.7122 -23.7122 -9.0296 -9.0296 -8.3749 -8.3749 -7.5421 -7.5421 -7.4950 -7.4950 0.4849 0.4849 1.3569 1.3569 1.5981 1.5981 5.9403 5.9403 7.1061 7.1061 8.2180 8.2180 8.2579 8.2579 k = 0.1744-0.1007 0.1424 ( 2541 PWs) bands (ev): -23.7120 -23.7120 -9.0325 -9.0325 -8.3728 -8.3728 -7.5434 -7.5434 -7.4926 -7.4926 0.4641 0.4641 1.3300 1.3300 1.5887 1.5887 6.0140 6.0140 7.0512 7.0512 8.3036 8.3036 8.3469 8.3469 k = 0.1860-0.1074 0.1519 ( 2549 PWs) bands (ev): -23.7119 -23.7119 -9.0349 -9.0349 -8.3712 -8.3712 -7.5448 -7.5448 -7.4908 -7.4908 0.4436 0.4436 1.3046 1.3046 1.5791 1.5791 6.0880 6.0880 6.9965 6.9965 8.3942 8.3942 8.4409 8.4409 k = 0.1977-0.1141 0.1614 ( 2533 PWs) bands (ev): -23.7117 -23.7117 -9.0365 -9.0365 -8.3699 -8.3699 -7.5462 -7.5462 -7.4896 -7.4896 0.4238 0.4238 1.2809 1.2809 1.5695 1.5695 6.1621 6.1621 6.9423 6.9423 8.4897 8.4897 8.5400 8.5400 k = 0.2093-0.1208 0.1709 ( 2541 PWs) bands (ev): -23.7116 -23.7116 -9.0374 -9.0374 -8.3691 -8.3691 -7.5476 -7.5476 -7.4892 -7.4892 0.4049 0.4049 1.2587 1.2587 1.5598 1.5598 6.2359 6.2359 6.8888 6.8888 8.5898 8.5898 8.6284 8.6284 k = 0.2209-0.1276 0.1804 ( 2541 PWs) bands (ev): -23.7114 -23.7114 -9.0375 -9.0375 -8.3688 -8.3688 -7.5491 -7.5491 -7.4896 -7.4896 0.3872 0.3872 1.2384 1.2384 1.5503 1.5503 6.3092 6.3092 6.8363 6.8363 8.6586 8.6586 8.6944 8.6944 k = 0.2326-0.1343 0.1899 ( 2533 PWs) bands (ev): -23.7112 -23.7112 -9.0367 -9.0367 -8.3690 -8.3690 -7.5506 -7.5506 -7.4908 -7.4908 0.3708 0.3708 1.2197 1.2197 1.5408 1.5408 6.3818 6.3818 6.7850 6.7850 8.6898 8.6898 8.8032 8.8032 k = 0.2442-0.1410 0.1994 ( 2525 PWs) bands (ev): -23.7110 -23.7110 -9.0351 -9.0351 -8.3696 -8.3696 -7.5521 -7.5521 -7.4928 -7.4928 0.3561 0.3561 1.2027 1.2027 1.5316 1.5316 6.4535 6.4535 6.7350 6.7350 8.7217 8.7217 8.9160 8.9160 k = 0.2558-0.1477 0.2089 ( 2525 PWs) bands (ev): -23.7109 -23.7109 -9.0326 -9.0326 -8.3708 -8.3708 -7.5536 -7.5536 -7.4958 -7.4958 0.3432 0.3432 1.1873 1.1873 1.5225 1.5225 6.5239 6.5239 6.6865 6.6865 8.7545 8.7545 9.0326 9.0326 k = 0.2674-0.1544 0.2184 ( 2525 PWs) bands (ev): -23.7107 -23.7107 -9.0292 -9.0292 -8.3725 -8.3725 -7.5551 -7.5551 -7.4996 -7.4996 0.3320 0.3320 1.1736 1.1736 1.5138 1.5138 6.5930 6.5930 6.6397 6.6397 8.7877 8.7877 9.1525 9.1525 k = 0.2791-0.1611 0.2279 ( 2525 PWs) bands (ev): -23.7105 -23.7105 -9.0250 -9.0250 -8.3747 -8.3747 -7.5566 -7.5566 -7.5043 -7.5043 0.3228 0.3228 1.1614 1.1614 1.5053 1.5053 6.5946 6.5946 6.6603 6.6603 8.8214 8.8214 9.2752 9.2752 k = 0.2907-0.1678 0.2374 ( 2517 PWs) bands (ev): -23.7104 -23.7104 -9.0199 -9.0199 -8.3774 -8.3774 -7.5581 -7.5581 -7.5097 -7.5097 0.3154 0.3154 1.1507 1.1507 1.4971 1.4971 6.5513 6.5513 6.7256 6.7256 8.8554 8.8554 9.3996 9.3996 k = 0.3023-0.1745 0.2468 ( 2518 PWs) bands (ev): -23.7102 -23.7102 -9.0139 -9.0139 -8.3806 -8.3806 -7.5596 -7.5596 -7.5159 -7.5159 0.3098 0.3098 1.1415 1.1415 1.4894 1.4894 6.5101 6.5101 6.7886 6.7886 8.8895 8.8895 9.5207 9.5207 k = 0.3140-0.1813 0.2563 ( 2510 PWs) bands (ev): -23.7100 -23.7100 -9.0072 -9.0072 -8.3842 -8.3842 -7.5610 -7.5610 -7.5227 -7.5227 0.3060 0.3060 1.1337 1.1337 1.4820 1.4820 6.4708 6.4708 6.8487 6.8487 8.9234 8.9234 9.5853 9.5853 k = 0.3256-0.1880 0.2658 ( 2502 PWs) bands (ev): -23.7099 -23.7099 -8.9998 -8.9998 -8.3884 -8.3884 -7.5624 -7.5624 -7.5300 -7.5300 0.3038 0.3038 1.1272 1.1272 1.4750 1.4750 6.4336 6.4336 6.9055 6.9055 8.9570 8.9570 9.5639 9.5639 k = 0.3372-0.1947 0.2753 ( 2502 PWs) bands (ev): -23.7097 -23.7097 -8.9918 -8.9918 -8.3930 -8.3930 -7.5637 -7.5637 -7.5378 -7.5378 0.3030 0.3030 1.1219 1.1219 1.4684 1.4684 6.3986 6.3986 6.9586 6.9586 8.9901 8.9901 9.5294 9.5294 k = 0.3488-0.2014 0.2848 ( 2510 PWs) bands (ev): -23.7096 -23.7096 -8.9832 -8.9832 -8.3980 -8.3980 -7.5650 -7.5650 -7.5459 -7.5459 0.3035 0.3035 1.1178 1.1178 1.4623 1.4623 6.3659 6.3659 7.0074 7.0074 9.0224 9.0224 9.4940 9.4940 k = 0.3605-0.2081 0.2943 ( 2510 PWs) bands (ev): -23.7095 -23.7095 -8.9742 -8.9742 -8.4033 -8.4033 -7.5662 -7.5662 -7.5542 -7.5542 0.3051 0.3051 1.1148 1.1148 1.4566 1.4566 6.3353 6.3353 7.0516 7.0516 9.0537 9.0537 9.4615 9.4615 k = 0.3721-0.2148 0.3038 ( 2514 PWs) bands (ev): -23.7094 -23.7094 -8.9649 -8.9649 -8.4090 -8.4090 -7.5673 -7.5673 -7.5625 -7.5625 0.3075 0.3075 1.1128 1.1128 1.4514 1.4514 6.3071 6.3071 7.0905 7.0905 9.0837 9.0837 9.4350 9.4350 k = 0.3837-0.2215 0.3133 ( 2510 PWs) bands (ev): -23.7092 -23.7092 -8.9554 -8.9554 -8.4148 -8.4148 -7.5706 -7.5706 -7.5684 -7.5684 0.3106 0.3106 1.1116 1.1116 1.4466 1.4466 6.2812 6.2812 7.1241 7.1241 9.1123 9.1123 9.4164 9.4164 k = 0.3953-0.2283 0.3228 ( 2514 PWs) bands (ev): -23.7091 -23.7091 -8.9459 -8.9459 -8.4207 -8.4207 -7.5786 -7.5786 -7.5694 -7.5694 0.3141 0.3141 1.1111 1.1111 1.4423 1.4423 6.2577 6.2577 7.1522 7.1522 9.1392 9.1392 9.4073 9.4073 k = 0.4070-0.2350 0.3323 ( 2506 PWs) bands (ev): -23.7090 -23.7090 -8.9366 -8.9366 -8.4267 -8.4267 -7.5861 -7.5861 -7.5703 -7.5703 0.3178 0.3178 1.1112 1.1112 1.4384 1.4384 6.2367 6.2367 7.1748 7.1748 9.1640 9.1640 9.4086 9.4086 k = 0.4186-0.2417 0.3418 ( 2506 PWs) bands (ev): -23.7089 -23.7089 -8.9276 -8.9276 -8.4325 -8.4325 -7.5930 -7.5930 -7.5711 -7.5711 0.3216 0.3216 1.1118 1.1118 1.4350 1.4350 6.2180 6.2180 7.1924 7.1924 9.1866 9.1866 9.4210 9.4210 k = 0.4302-0.2484 0.3513 ( 2506 PWs) bands (ev): -23.7089 -23.7089 -8.9193 -8.9193 -8.4380 -8.4380 -7.5994 -7.5994 -7.5718 -7.5718 0.3252 0.3252 1.1127 1.1127 1.4321 1.4321 6.2018 6.2018 7.2054 7.2054 9.2068 9.2068 9.4443 9.4443 k = 0.4419-0.2551 0.3608 ( 2506 PWs) bands (ev): -23.7088 -23.7088 -8.9117 -8.9117 -8.4431 -8.4431 -7.6049 -7.6049 -7.5724 -7.5724 0.3285 0.3285 1.1137 1.1137 1.4296 1.4296 6.1880 6.1880 7.2146 7.2146 9.2242 9.2242 9.4784 9.4784 k = 0.4535-0.2618 0.3703 ( 2502 PWs) bands (ev): -23.7087 -23.7087 -8.9051 -8.9051 -8.4475 -8.4475 -7.6096 -7.6096 -7.5729 -7.5729 0.3314 0.3314 1.1148 1.1148 1.4275 1.4275 6.1768 6.1768 7.2207 7.2207 9.2388 9.2388 9.5226 9.5226 k = 0.4651-0.2685 0.3798 ( 2510 PWs) bands (ev): -23.7087 -23.7087 -8.8998 -8.8998 -8.4512 -8.4512 -7.6134 -7.6134 -7.5733 -7.5733 0.3338 0.3338 1.1158 1.1158 1.4260 1.4260 6.1680 6.1680 7.2245 7.2245 9.2503 9.2503 9.5761 9.5761 k = 0.4767-0.2752 0.3893 ( 2498 PWs) bands (ev): -23.7087 -23.7087 -8.8958 -8.8958 -8.4539 -8.4539 -7.6161 -7.6161 -7.5736 -7.5736 0.3356 0.3356 1.1166 1.1166 1.4248 1.4248 6.1617 6.1617 7.2267 7.2267 9.2587 9.2587 9.6379 9.6379 k = 0.4884-0.2820 0.3988 ( 2498 PWs) bands (ev): -23.7087 -23.7087 -8.8934 -8.8934 -8.4556 -8.4556 -7.6177 -7.6177 -7.5737 -7.5737 0.3367 0.3367 1.1171 1.1171 1.4242 1.4242 6.1579 6.1579 7.2277 7.2277 9.2637 9.2637 9.7060 9.7060 k = 0.5000-0.2887 0.4082 ( 2498 PWs) bands (ev): -23.7086 -23.7086 -8.8925 -8.8925 -8.4562 -8.4562 -7.6183 -7.6183 -7.5738 -7.5738 0.3370 0.3370 1.1172 1.1172 1.4239 1.4239 6.1567 6.1567 7.2281 7.2281 9.2654 9.2654 9.7613 9.7613 k = 0.5000-0.2887 0.4082 ( 2498 PWs) bands (ev): -23.7086 -23.7086 -8.8925 -8.8925 -8.4562 -8.4562 -7.6183 -7.6183 -7.5738 -7.5738 0.3370 0.3370 1.1172 1.1172 1.4239 1.4239 6.1567 6.1567 7.2281 7.2281 9.2654 9.2654 9.7613 9.7613 k = 0.5000-0.2756 0.4175 ( 2498 PWs) bands (ev): -23.7086 -23.7086 -8.8931 -8.8931 -8.4558 -8.4558 -7.6181 -7.6181 -7.5735 -7.5735 0.3368 0.3368 1.1168 1.1168 1.4226 1.4226 6.1600 6.1600 7.2320 7.2320 9.2681 9.2681 9.7589 9.7589 k = 0.5000-0.2624 0.4268 ( 2498 PWs) bands (ev): -23.7086 -23.7086 -8.8949 -8.8949 -8.4546 -8.4546 -7.6177 -7.6177 -7.5727 -7.5727 0.3361 0.3361 1.1155 1.1155 1.4186 1.4186 6.1701 6.1701 7.2439 7.2439 9.2762 9.2762 9.7516 9.7516 k = 0.5000-0.2493 0.4361 ( 2504 PWs) bands (ev): -23.7087 -23.7087 -8.8979 -8.8979 -8.4526 -8.4526 -7.6170 -7.6170 -7.5713 -7.5713 0.3349 0.3349 1.1134 1.1134 1.4121 1.4121 6.1868 6.1868 7.2635 7.2635 9.2897 9.2897 9.7247 9.7247 k = 0.5000-0.2362 0.4454 ( 2510 PWs) bands (ev): -23.7087 -23.7087 -8.9019 -8.9019 -8.4499 -8.4499 -7.6161 -7.6161 -7.5694 -7.5694 0.3332 0.3332 1.1105 1.1105 1.4033 1.4033 6.2101 6.2101 7.2903 7.2903 9.3087 9.3087 9.6627 9.6627 k = 0.5000-0.2231 0.4546 ( 2518 PWs) bands (ev): -23.7087 -23.7087 -8.9067 -8.9067 -8.4467 -8.4467 -7.6151 -7.6151 -7.5669 -7.5669 0.3311 0.3311 1.1071 1.1071 1.3922 1.3922 6.2399 6.2399 7.3239 7.3239 9.3333 9.3333 9.5867 9.5867 k = 0.5000-0.2099 0.4639 ( 2522 PWs) bands (ev): -23.7087 -23.7087 -8.9124 -8.9124 -8.4429 -8.4429 -7.6141 -7.6141 -7.5637 -7.5637 0.3285 0.3285 1.1032 1.1032 1.3792 1.3792 6.2761 6.2761 7.3637 7.3637 9.3633 9.3633 9.4997 9.4997 k = 0.5000-0.1968 0.4732 ( 2522 PWs) bands (ev): -23.7087 -23.7087 -8.9186 -8.9186 -8.4389 -8.4389 -7.6131 -7.6131 -7.5600 -7.5600 0.3255 0.3255 1.0989 1.0989 1.3645 1.3645 6.3186 6.3186 7.4088 7.4088 9.3885 9.3885 9.4140 9.4140 k = 0.5000-0.1837 0.4825 ( 2514 PWs) bands (ev): -23.7087 -23.7087 -8.9253 -8.9253 -8.4345 -8.4345 -7.6121 -7.6121 -7.5557 -7.5557 0.3220 0.3220 1.0946 1.0946 1.3485 1.3485 6.3672 6.3672 7.4585 7.4585 9.2955 9.2955 9.4447 9.4447 k = 0.5000-0.1706 0.4918 ( 2514 PWs) bands (ev): -23.7087 -23.7087 -8.9323 -8.9323 -8.4301 -8.4301 -7.6113 -7.6113 -7.5510 -7.5510 0.3181 0.3181 1.0904 1.0904 1.3313 1.3313 6.4218 6.4218 7.5117 7.5117 9.1851 9.1851 9.4927 9.4927 k = 0.5000-0.1575 0.5010 ( 2518 PWs) bands (ev): -23.7087 -23.7087 -8.9394 -8.9394 -8.4257 -8.4257 -7.6105 -7.6105 -7.5459 -7.5459 0.3139 0.3139 1.0864 1.0864 1.3134 1.3134 6.4823 6.4823 7.5674 7.5674 9.0694 9.0694 9.5432 9.5432 k = 0.5000-0.1443 0.5103 ( 2522 PWs) bands (ev): -23.7087 -23.7087 -8.9464 -8.9464 -8.4213 -8.4213 -7.6099 -7.6099 -7.5406 -7.5406 0.3094 0.3094 1.0829 1.0829 1.2949 1.2949 6.5483 6.5483 7.6246 7.6246 8.9498 8.9498 9.5274 9.5274 k = 0.5000-0.1312 0.5196 ( 2526 PWs) bands (ev): -23.7087 -23.7087 -8.9533 -8.9533 -8.4171 -8.4171 -7.6094 -7.6094 -7.5352 -7.5352 0.3047 0.3047 1.0802 1.0802 1.2762 1.2762 6.6198 6.6198 7.6822 7.6822 8.8274 8.8274 9.4934 9.4934 k = 0.5000-0.1181 0.5289 ( 2524 PWs) bands (ev): -23.7087 -23.7087 -8.9599 -8.9599 -8.4131 -8.4131 -7.6089 -7.6089 -7.5298 -7.5298 0.2999 0.2999 1.0782 1.0782 1.2575 1.2575 6.6966 6.6966 7.7389 7.7389 8.7031 8.7031 9.4590 9.4590 k = 0.5000-0.1050 0.5381 ( 2524 PWs) bands (ev): -23.7087 -23.7087 -8.9662 -8.9662 -8.4095 -8.4095 -7.6086 -7.6086 -7.5245 -7.5245 0.2951 0.2951 1.0773 1.0773 1.2390 1.2390 6.7783 6.7783 7.7938 7.7938 8.5776 8.5776 9.4250 9.4250 k = 0.5000-0.0919 0.5474 ( 2522 PWs) bands (ev): -23.7086 -23.7086 -8.9719 -8.9719 -8.4061 -8.4061 -7.6083 -7.6083 -7.5196 -7.5196 0.2904 0.2904 1.0776 1.0776 1.2208 1.2208 6.8648 6.8648 7.8455 7.8455 8.4518 8.4518 9.3923 9.3923 k = 0.5000-0.0787 0.5567 ( 2522 PWs) bands (ev): -23.7086 -23.7086 -8.9770 -8.9770 -8.4032 -8.4032 -7.6081 -7.6081 -7.5150 -7.5150 0.2860 0.2860 1.0791 1.0791 1.2033 1.2033 6.9559 6.9559 7.8928 7.8928 8.3264 8.3264 9.3616 9.3616 k = 0.5000-0.0656 0.5660 ( 2520 PWs) bands (ev): -23.7086 -23.7086 -8.9814 -8.9814 -8.4006 -8.4006 -7.6079 -7.6079 -7.5109 -7.5109 0.2820 0.2820 1.0820 1.0820 1.1865 1.1865 7.0513 7.0513 7.9342 7.9342 8.2025 8.2025 9.3337 9.3337 k = 0.5000-0.0525 0.5753 ( 2520 PWs) bands (ev): -23.7086 -23.7086 -8.9852 -8.9852 -8.3985 -8.3985 -7.6078 -7.6078 -7.5075 -7.5075 0.2786 0.2786 1.0863 1.0863 1.1706 1.1706 7.1507 7.1507 7.9647 7.9647 8.0846 8.0846 9.3094 9.3094 k = 0.5000-0.0394 0.5845 ( 2516 PWs) bands (ev): -23.7086 -23.7086 -8.9881 -8.9881 -8.3968 -8.3968 -7.6077 -7.6077 -7.5047 -7.5047 0.2757 0.2757 1.0920 1.0920 1.1558 1.1558 7.2537 7.2537 7.9339 7.9339 8.0227 8.0227 9.2894 9.2894 k = 0.5000-0.0262 0.5938 ( 2512 PWs) bands (ev): -23.7086 -23.7086 -8.9903 -8.9903 -8.3956 -8.3956 -7.6076 -7.6076 -7.5026 -7.5026 0.2736 0.2736 1.0991 1.0991 1.1420 1.1420 7.3597 7.3597 7.8245 7.8245 8.0341 8.0341 9.2745 9.2745 k = 0.5000-0.0131 0.6031 ( 2520 PWs) bands (ev): -23.7086 -23.7086 -8.9916 -8.9916 -8.3949 -8.3949 -7.6076 -7.6076 -7.5014 -7.5014 0.2723 0.2723 1.1075 1.1075 1.1296 1.1296 7.4665 7.4665 7.7112 7.7112 8.0456 8.0456 9.2652 9.2652 k = 0.5000-0.0000 0.6124 ( 2520 PWs) bands (ev): -23.7086 -23.7086 -8.9920 -8.9920 -8.3947 -8.3947 -7.6076 -7.6076 -7.5010 -7.5010 0.2719 0.2719 1.1150 1.1150 1.1207 1.1207 7.5449 7.5449 7.6304 7.6304 8.0497 8.0497 9.2621 9.2621 k = 0.5000-0.0000 0.6124 ( 2520 PWs) bands (ev): -23.7086 -23.7086 -8.9920 -8.9920 -8.3947 -8.3947 -7.6076 -7.6076 -7.5010 -7.5010 0.2719 0.2719 1.1150 1.1150 1.1207 1.1207 7.5449 7.5449 7.6304 7.6304 8.0497 8.0497 9.2621 9.2621 k = 0.4922 0.0135 0.6124 ( 2516 PWs) bands (ev): -23.7086 -23.7086 -8.9920 -8.9920 -8.3946 -8.3946 -7.6074 -7.6074 -7.5011 -7.5011 0.2719 0.2719 1.1068 1.1068 1.1295 1.1295 7.4988 7.4988 7.6782 7.6782 8.0493 8.0493 9.2638 9.2638 k = 0.4844 0.0271 0.6124 ( 2512 PWs) bands (ev): -23.7086 -23.7086 -8.9922 -8.9922 -8.3945 -8.3945 -7.6071 -7.6071 -7.5014 -7.5014 0.2717 0.2717 1.0968 1.0968 1.1408 1.1408 7.4280 7.4280 7.7541 7.7541 8.0488 8.0488 9.2682 9.2682 k = 0.4766 0.0406 0.6124 ( 2520 PWs) bands (ev): -23.7087 -23.7087 -8.9924 -8.9924 -8.3943 -8.3943 -7.6065 -7.6065 -7.5019 -7.5019 0.2715 0.2715 1.0873 1.0873 1.1525 1.1525 7.3566 7.3566 7.8339 7.8339 8.0491 8.0491 9.2745 9.2745 k = 0.4688 0.0541 0.6124 ( 2524 PWs) bands (ev): -23.7087 -23.7087 -8.9926 -8.9926 -8.3940 -8.3940 -7.6057 -7.6057 -7.5026 -7.5026 0.2712 0.2712 1.0784 1.0784 1.1642 1.1642 7.2876 7.2876 7.9131 7.9131 8.0522 8.0522 9.2819 9.2819 k = 0.4609 0.0677 0.6124 ( 2524 PWs) bands (ev): -23.7087 -23.7087 -8.9929 -8.9929 -8.3937 -8.3937 -7.6047 -7.6047 -7.5034 -7.5034 0.2708 0.2708 1.0701 1.0701 1.1757 1.1757 7.2219 7.2219 7.9830 7.9830 8.0664 8.0664 9.2898 9.2898 k = 0.4531 0.0812 0.6124 ( 2530 PWs) bands (ev): -23.7087 -23.7087 -8.9933 -8.9933 -8.3934 -8.3934 -7.6036 -7.6036 -7.5044 -7.5044 0.2705 0.2705 1.0624 1.0624 1.1870 1.1870 7.1603 7.1603 8.0190 8.0190 8.1156 8.1156 9.2978 9.2978 k = 0.4453 0.0947 0.6124 ( 2532 PWs) bands (ev): -23.7087 -23.7087 -8.9936 -8.9936 -8.3930 -8.3930 -7.6024 -7.6024 -7.5054 -7.5054 0.2701 0.2701 1.0554 1.0554 1.1978 1.1978 7.1031 7.1031 8.0295 8.0295 8.1908 8.1908 9.3056 9.3056 k = 0.4375 0.1083 0.6124 ( 2533 PWs) bands (ev): -23.7087 -23.7087 -8.9940 -8.9940 -8.3926 -8.3926 -7.6011 -7.6011 -7.5066 -7.5066 0.2697 0.2697 1.0491 1.0491 1.2080 1.2080 7.0509 7.0509 8.0342 8.0342 8.2713 8.2713 9.3128 9.3128 k = 0.4297 0.1218 0.6124 ( 2530 PWs) bands (ev): -23.7087 -23.7087 -8.9944 -8.9944 -8.3923 -8.3923 -7.5998 -7.5998 -7.5078 -7.5078 0.2692 0.2692 1.0435 1.0435 1.2175 1.2175 7.0039 7.0039 8.0377 8.0377 8.3514 8.3514 9.3194 9.3194 k = 0.4219 0.1353 0.6124 ( 2529 PWs) bands (ev): -23.7087 -23.7087 -8.9947 -8.9947 -8.3919 -8.3919 -7.5985 -7.5985 -7.5089 -7.5089 0.2689 0.2689 1.0386 1.0386 1.2260 1.2260 6.9626 6.9626 8.0410 8.0410 8.4286 8.4286 9.3253 9.3253 k = 0.4141 0.1488 0.6124 ( 2528 PWs) bands (ev): -23.7087 -23.7087 -8.9950 -8.9950 -8.3916 -8.3916 -7.5972 -7.5972 -7.5100 -7.5100 0.2685 0.2685 1.0345 1.0345 1.2334 1.2334 6.9272 6.9272 8.0441 8.0441 8.5010 8.5010 9.3303 9.3303 k = 0.4062 0.1624 0.6124 ( 2528 PWs) bands (ev): -23.7087 -23.7087 -8.9953 -8.9953 -8.3913 -8.3913 -7.5961 -7.5961 -7.5110 -7.5110 0.2682 0.2682 1.0311 1.0311 1.2397 1.2397 6.8978 6.8978 8.0469 8.0469 8.5662 8.5662 9.3344 9.3344 k = 0.3984 0.1759 0.6124 ( 2524 PWs) bands (ev): -23.7087 -23.7087 -8.9955 -8.9955 -8.3911 -8.3911 -7.5952 -7.5952 -7.5119 -7.5119 0.2680 0.2680 1.0284 1.0284 1.2446 1.2446 6.8748 6.8748 8.0494 8.0494 8.6215 8.6215 9.3376 9.3376 k = 0.3906 0.1894 0.6124 ( 2530 PWs) bands (ev): -23.7087 -23.7087 -8.9957 -8.9957 -8.3909 -8.3909 -7.5945 -7.5945 -7.5125 -7.5125 0.2678 0.2678 1.0265 1.0265 1.2483 1.2483 6.8583 6.8583 8.0513 8.0513 8.6641 8.6641 9.3399 9.3399 k = 0.3828 0.2030 0.6124 ( 2528 PWs) bands (ev): -23.7087 -23.7087 -8.9957 -8.9957 -8.3908 -8.3908 -7.5941 -7.5941 -7.5129 -7.5129 0.2677 0.2677 1.0253 1.0253 1.2504 1.2504 6.8483 6.8483 8.0525 8.0525 8.6910 8.6910 9.3413 9.3413 k = 0.3750 0.2165 0.6124 ( 2522 PWs) bands (ev): -23.7087 -23.7087 -8.9958 -8.9958 -8.3907 -8.3907 -7.5939 -7.5939 -7.5130 -7.5130 0.2677 0.2677 1.0250 1.0250 1.2512 1.2512 6.8450 6.8450 8.0530 8.0530 8.7003 8.7003 9.3418 9.3418 k = 0.3750 0.2165 0.6124 ( 2522 PWs) bands (ev): -23.7087 -23.7087 -8.9958 -8.9958 -8.3907 -8.3907 -7.5939 -7.5939 -7.5130 -7.5130 0.2677 0.2677 1.0250 1.0250 1.2512 1.2512 6.8450 6.8450 8.0530 8.0530 8.7003 8.7003 9.3418 9.3418 k = 0.3668 0.2118 0.5991 ( 2538 PWs) bands (ev): -23.7088 -23.7088 -9.0052 -9.0052 -8.3853 -8.3853 -7.5916 -7.5916 -7.5063 -7.5063 0.2579 0.2579 1.0157 1.0157 1.2432 1.2432 6.9235 6.9235 8.1301 8.1301 8.6170 8.6170 9.3154 9.3154 k = 0.3587 0.2071 0.5857 ( 2536 PWs) bands (ev): -23.7088 -23.7088 -9.0143 -9.0143 -8.3799 -8.3799 -7.5893 -7.5893 -7.4995 -7.4995 0.2479 0.2479 1.0070 1.0070 1.2369 1.2369 7.0037 7.0037 8.1979 8.1979 8.5373 8.5373 9.2989 9.2989 k = 0.3505 0.2024 0.5724 ( 2536 PWs) bands (ev): -23.7088 -23.7088 -9.0232 -9.0232 -8.3748 -8.3748 -7.5869 -7.5869 -7.4928 -7.4928 0.2376 0.2376 0.9988 0.9988 1.2325 1.2325 7.0848 7.0848 8.2504 8.2504 8.4636 8.4636 9.2955 9.2955 k = 0.3424 0.1977 0.5591 ( 2536 PWs) bands (ev): -23.7089 -23.7089 -9.0318 -9.0318 -8.3700 -8.3700 -7.5845 -7.5845 -7.4862 -7.4862 0.2274 0.2274 0.9916 0.9916 1.2297 1.2297 7.1658 7.1658 8.2754 8.2754 8.4056 8.4056 9.3082 9.3082 k = 0.3342 0.1930 0.5458 ( 2526 PWs) bands (ev): -23.7089 -23.7089 -9.0399 -9.0399 -8.3654 -8.3654 -7.5821 -7.5821 -7.4798 -7.4798 0.2175 0.2175 0.9853 0.9853 1.2287 1.2287 7.2454 7.2454 8.2521 8.2521 8.3825 8.3825 9.3380 9.3380 k = 0.3261 0.1883 0.5325 ( 2532 PWs) bands (ev): -23.7090 -23.7090 -9.0477 -9.0477 -8.3611 -8.3611 -7.5798 -7.5798 -7.4737 -7.4737 0.2080 0.2080 0.9801 0.9801 1.2293 1.2293 7.3218 7.3218 8.1957 8.1957 8.3811 8.3811 9.3833 9.3833 k = 0.3179 0.1836 0.5192 ( 2532 PWs) bands (ev): -23.7090 -23.7090 -9.0549 -9.0549 -8.3570 -8.3570 -7.5774 -7.5774 -7.4680 -7.4680 0.1992 0.1992 0.9760 0.9760 1.2316 1.2316 7.3924 7.3924 8.1315 8.1315 8.3802 8.3802 9.4400 9.4400 k = 0.3098 0.1789 0.5059 ( 2530 PWs) bands (ev): -23.7091 -23.7091 -9.0616 -9.0616 -8.3533 -8.3533 -7.5751 -7.5751 -7.4626 -7.4626 0.1912 0.1912 0.9733 0.9733 1.2353 1.2353 7.4538 7.4538 8.0671 8.0671 8.3782 8.3782 9.4354 9.4354 k = 0.3016 0.1741 0.4926 ( 2528 PWs) bands (ev): -23.7092 -23.7092 -9.0677 -9.0677 -8.3499 -8.3499 -7.5727 -7.5727 -7.4577 -7.4577 0.1844 0.1844 0.9719 0.9719 1.2405 1.2405 7.5021 7.5021 8.0046 8.0046 8.3797 8.3797 9.3491 9.3491 k = 0.2935 0.1694 0.4792 ( 2526 PWs) bands (ev): -23.7092 -23.7092 -9.0733 -9.0733 -8.3469 -8.3469 -7.5705 -7.5705 -7.4532 -7.4532 0.1789 0.1789 0.9719 0.9719 1.2470 1.2470 7.5332 7.5332 7.9446 7.9446 8.3901 8.3901 9.2635 9.2635 k = 0.2853 0.1647 0.4659 ( 2522 PWs) bands (ev): -23.7093 -23.7093 -9.0782 -9.0782 -8.3442 -8.3442 -7.5682 -7.5682 -7.4493 -7.4493 0.1749 0.1749 0.9733 0.9733 1.2549 1.2549 7.5443 7.5443 7.8874 7.8874 8.4134 8.4134 9.1793 9.1793 k = 0.2772 0.1600 0.4526 ( 2522 PWs) bands (ev): -23.7094 -23.7094 -9.0826 -9.0826 -8.3418 -8.3418 -7.5660 -7.5660 -7.4459 -7.4459 0.1725 0.1725 0.9761 0.9761 1.2639 1.2639 7.5351 7.5351 7.8329 7.8329 8.4505 8.4505 9.0965 9.0965 k = 0.2690 0.1553 0.4393 ( 2530 PWs) bands (ev): -23.7095 -23.7095 -9.0862 -9.0862 -8.3398 -8.3398 -7.5638 -7.5638 -7.4432 -7.4432 0.1718 0.1718 0.9804 0.9804 1.2740 1.2740 7.5078 7.5078 7.7808 7.7808 8.4990 8.4990 9.0154 9.0154 k = 0.2609 0.1506 0.4260 ( 2526 PWs) bands (ev): -23.7096 -23.7096 -9.0892 -9.0892 -8.3381 -8.3381 -7.5617 -7.5617 -7.4410 -7.4410 0.1731 0.1731 0.9862 0.9862 1.2851 1.2851 7.4658 7.4658 7.7314 7.7314 8.5549 8.5549 8.9361 8.9361 k = 0.2527 0.1459 0.4127 ( 2529 PWs) bands (ev): -23.7097 -23.7097 -9.0916 -9.0916 -8.3368 -8.3368 -7.5597 -7.5597 -7.4394 -7.4394 0.1764 0.1764 0.9936 0.9936 1.2972 1.2972 7.4122 7.4122 7.6848 7.6848 8.6133 8.6133 8.8586 8.8586 k = 0.2446 0.1412 0.3994 ( 2525 PWs) bands (ev): -23.7099 -23.7099 -9.0932 -9.0932 -8.3359 -8.3359 -7.5577 -7.5577 -7.4385 -7.4385 0.1816 0.1816 1.0024 1.0024 1.3101 1.3101 7.3499 7.3499 7.6414 7.6414 8.6696 8.6696 8.7831 8.7831 k = 0.2364 0.1365 0.3861 ( 2531 PWs) bands (ev): -23.7100 -23.7100 -9.0942 -9.0942 -8.3353 -8.3353 -7.5558 -7.5558 -7.4382 -7.4382 0.1889 0.1889 1.0128 1.0128 1.3238 1.3238 7.2807 7.2807 7.6014 7.6014 8.7075 8.7075 8.7215 8.7215 k = 0.2283 0.1318 0.3727 ( 2531 PWs) bands (ev): -23.7101 -23.7101 -9.0945 -9.0945 -8.3351 -8.3351 -7.5540 -7.5540 -7.4385 -7.4385 0.1983 0.1983 1.0248 1.0248 1.3381 1.3381 7.2062 7.2062 7.5651 7.5651 8.6378 8.6378 8.7597 8.7597 k = 0.2201 0.1271 0.3594 ( 2533 PWs) bands (ev): -23.7103 -23.7103 -9.0942 -9.0942 -8.3353 -8.3353 -7.5523 -7.5523 -7.4394 -7.4394 0.2096 0.2096 1.0383 1.0383 1.3530 1.3530 7.1276 7.1276 7.5325 7.5325 8.5685 8.5685 8.7866 8.7866 k = 0.2120 0.1224 0.3461 ( 2527 PWs) bands (ev): -23.7104 -23.7104 -9.0932 -9.0932 -8.3358 -8.3358 -7.5506 -7.5506 -7.4409 -7.4409 0.2229 0.2229 1.0534 1.0534 1.3684 1.3684 7.0457 7.0457 7.5038 7.5038 8.5015 8.5015 8.7992 8.7992 k = 0.2038 0.1177 0.3328 ( 2533 PWs) bands (ev): -23.7105 -23.7105 -9.0916 -9.0916 -8.3367 -8.3367 -7.5490 -7.5490 -7.4429 -7.4429 0.2381 0.2381 1.0701 1.0701 1.3842 1.3842 6.9613 6.9613 7.4787 7.4787 8.4366 8.4366 8.7972 8.7972 k = 0.1957 0.1130 0.3195 ( 2531 PWs) bands (ev): -23.7107 -23.7107 -9.0894 -9.0894 -8.3380 -8.3380 -7.5475 -7.5475 -7.4455 -7.4455 0.2550 0.2550 1.0884 1.0884 1.4003 1.4003 6.8748 6.8748 7.4575 7.4575 8.3741 8.3741 8.7813 8.7813 k = 0.1875 0.1083 0.3062 ( 2523 PWs) bands (ev): -23.7108 -23.7108 -9.0866 -9.0866 -8.3395 -8.3395 -7.5460 -7.5460 -7.4485 -7.4485 0.2736 0.2736 1.1083 1.1083 1.4166 1.4166 6.7869 6.7869 7.4399 7.4399 8.3139 8.3139 8.7532 8.7532 k = 0.1793 0.1035 0.2929 ( 2523 PWs) bands (ev): -23.7110 -23.7110 -9.0832 -9.0832 -8.3415 -8.3415 -7.5447 -7.5447 -7.4520 -7.4520 0.2936 0.2936 1.1298 1.1298 1.4331 1.4331 6.6979 6.6979 7.4260 7.4260 8.2560 8.2560 8.7146 8.7146 k = 0.1712 0.0988 0.2796 ( 2535 PWs) bands (ev): -23.7112 -23.7112 -9.0793 -9.0793 -8.3438 -8.3438 -7.5434 -7.5434 -7.4559 -7.4559 0.3148 0.3148 1.1528 1.1528 1.4497 1.4497 6.6081 6.6081 7.4157 7.4157 8.2006 8.2006 8.6672 8.6672 k = 0.1630 0.0941 0.2662 ( 2535 PWs) bands (ev): -23.7113 -23.7113 -9.0750 -9.0750 -8.3464 -8.3464 -7.5422 -7.5422 -7.4601 -7.4601 0.3371 0.3371 1.1773 1.1773 1.4663 1.4663 6.5179 6.5179 7.4089 7.4089 8.1476 8.1476 8.6124 8.6124 k = 0.1549 0.0894 0.2529 ( 2541 PWs) bands (ev): -23.7115 -23.7115 -9.0702 -9.0702 -8.3492 -8.3492 -7.5411 -7.5411 -7.4646 -7.4646 0.3602 0.3602 1.2033 1.2033 1.4827 1.4827 6.4276 6.4276 7.4055 7.4055 8.0970 8.0970 8.5515 8.5515 k = 0.1467 0.0847 0.2396 ( 2545 PWs) bands (ev): -23.7116 -23.7116 -9.0650 -9.0650 -8.3524 -8.3524 -7.5401 -7.5401 -7.4693 -7.4693 0.3839 0.3839 1.2307 1.2307 1.4991 1.4991 6.3375 6.3375 7.4053 7.4053 8.0489 8.0489 8.4858 8.4858 k = 0.1386 0.0800 0.2263 ( 2545 PWs) bands (ev): -23.7118 -23.7118 -9.0595 -9.0595 -8.3558 -8.3558 -7.5392 -7.5392 -7.4742 -7.4742 0.4079 0.4079 1.2594 1.2594 1.5151 1.5151 6.2479 6.2479 7.4083 7.4083 8.0033 8.0033 8.4164 8.4164 k = 0.1304 0.0753 0.2130 ( 2541 PWs) bands (ev): -23.7119 -23.7119 -9.0536 -9.0536 -8.3594 -8.3594 -7.5383 -7.5383 -7.4792 -7.4792 0.4321 0.4321 1.2893 1.2893 1.5309 1.5309 6.1593 6.1593 7.4142 7.4142 7.9603 7.9603 8.3447 8.3447 k = 0.1223 0.0706 0.1997 ( 2541 PWs) bands (ev): -23.7121 -23.7121 -9.0476 -9.0476 -8.3633 -8.3633 -7.5375 -7.5375 -7.4843 -7.4843 0.4560 0.4560 1.3203 1.3203 1.5462 1.5462 6.0720 6.0720 7.4228 7.4228 7.9197 7.9197 8.2719 8.2719 k = 0.1141 0.0659 0.1864 ( 2553 PWs) bands (ev): -23.7122 -23.7122 -9.0415 -9.0415 -8.3672 -8.3672 -7.5368 -7.5368 -7.4894 -7.4894 0.4796 0.4796 1.3520 1.3520 1.5611 1.5611 5.9863 5.9863 7.4338 7.4338 7.8817 7.8817 8.1993 8.1993 k = 0.1060 0.0612 0.1731 ( 2549 PWs) bands (ev): -23.7124 -23.7124 -9.0352 -9.0352 -8.3713 -8.3713 -7.5361 -7.5361 -7.4944 -7.4944 0.5025 0.5025 1.3844 1.3844 1.5754 1.5754 5.9028 5.9028 7.4470 7.4470 7.8463 7.8463 8.1282 8.1282 k = 0.0978 0.0565 0.1597 ( 2547 PWs) bands (ev): -23.7125 -23.7125 -9.0289 -9.0289 -8.3754 -8.3754 -7.5355 -7.5355 -7.4993 -7.4993 0.5245 0.5245 1.4171 1.4171 1.5891 1.5891 5.8219 5.8219 7.4621 7.4621 7.8135 7.8135 8.0595 8.0595 k = 0.0897 0.0518 0.1464 ( 2547 PWs) bands (ev): -23.7126 -23.7126 -9.0227 -9.0227 -8.3796 -8.3796 -7.5349 -7.5349 -7.5040 -7.5040 0.5454 0.5454 1.4497 1.4497 1.6020 1.6020 5.7442 5.7442 7.4786 7.4786 7.7832 7.7832 7.9942 7.9942 k = 0.0815 0.0471 0.1331 ( 2555 PWs) bands (ev): -23.7127 -23.7127 -9.0167 -9.0167 -8.3837 -8.3837 -7.5345 -7.5345 -7.5084 -7.5084 0.5651 0.5651 1.4819 1.4819 1.6141 1.6141 5.6702 5.6702 7.4962 7.4962 7.7555 7.7555 7.9329 7.9329 k = 0.0734 0.0424 0.1198 ( 2551 PWs) bands (ev): -23.7128 -23.7128 -9.0108 -9.0108 -8.3876 -8.3876 -7.5340 -7.5340 -7.5127 -7.5127 0.5833 0.5833 1.5133 1.5133 1.6254 1.6254 5.6006 5.6006 7.5144 7.5144 7.7305 7.7305 7.8763 7.8763 k = 0.0652 0.0377 0.1065 ( 2551 PWs) bands (ev): -23.7129 -23.7129 -9.0054 -9.0054 -8.3914 -8.3914 -7.5337 -7.5337 -7.5165 -7.5165 0.6000 0.6000 1.5433 1.5433 1.6357 1.6357 5.5358 5.5358 7.5327 7.5327 7.7080 7.7080 7.8249 7.8249 k = 0.0571 0.0329 0.0932 ( 2551 PWs) bands (ev): -23.7130 -23.7130 -9.0003 -9.0003 -8.3949 -8.3949 -7.5333 -7.5333 -7.5201 -7.5201 0.6149 0.6149 1.5715 1.5715 1.6450 1.6450 5.4767 5.4767 7.5505 7.5505 7.6881 7.6881 7.7789 7.7789 k = 0.0489 0.0282 0.0799 ( 2551 PWs) bands (ev): -23.7131 -23.7131 -8.9957 -8.9957 -8.3982 -8.3982 -7.5330 -7.5330 -7.5232 -7.5232 0.6281 0.6281 1.5974 1.5974 1.6532 1.6532 5.4238 5.4238 7.5674 7.5674 7.6708 7.6708 7.7388 7.7388 k = 0.0408 0.0235 0.0666 ( 2563 PWs) bands (ev): -23.7132 -23.7132 -8.9916 -8.9916 -8.4010 -8.4010 -7.5328 -7.5328 -7.5259 -7.5259 0.6393 0.6393 1.6204 1.6204 1.6603 1.6603 5.3778 5.3778 7.5827 7.5827 7.6561 7.6561 7.7047 7.7047 k = 0.0326 0.0188 0.0532 ( 2563 PWs) bands (ev): -23.7132 -23.7132 -8.9882 -8.9882 -8.4035 -8.4035 -7.5326 -7.5326 -7.5282 -7.5282 0.6486 0.6486 1.6400 1.6400 1.6662 1.6662 5.3392 5.3392 7.5958 7.5958 7.6437 7.6437 7.6772 7.6772 k = 0.0245 0.0141 0.0399 ( 2559 PWs) bands (ev): -23.7133 -23.7133 -8.9855 -8.9855 -8.4054 -8.4054 -7.5325 -7.5325 -7.5300 -7.5300 0.6559 0.6559 1.6558 1.6558 1.6708 1.6708 5.3086 5.3086 7.6062 7.6062 7.6336 7.6336 7.6567 7.6567 k = 0.0163 0.0094 0.0266 ( 2571 PWs) bands (ev): -23.7133 -23.7133 -8.9835 -8.9835 -8.4068 -8.4068 -7.5324 -7.5324 -7.5313 -7.5313 0.6611 0.6611 1.6673 1.6673 1.6741 1.6741 5.2864 5.2864 7.6130 7.6130 7.6251 7.6251 7.6441 7.6441 k = 0.0082 0.0047 0.0133 ( 2583 PWs) bands (ev): -23.7133 -23.7133 -8.9823 -8.9823 -8.4077 -8.4077 -7.5323 -7.5323 -7.5321 -7.5321 0.6642 0.6642 1.6744 1.6744 1.6761 1.6761 5.2729 5.2729 7.6160 7.6160 7.6190 7.6190 7.6387 7.6387 k = 0.0000 0.0000 0.0000 ( 2565 PWs) bands (ev): -23.7133 -23.7133 -8.9819 -8.9819 -8.4080 -8.4080 -7.5323 -7.5323 -7.5323 -7.5323 0.6653 0.6653 1.6768 1.6768 1.6768 1.6768 5.2684 5.2684 7.6167 7.6167 7.6167 7.6167 7.6376 7.6376 k = 0.0000 0.0000 0.0000 ( 2565 PWs) bands (ev): -23.7133 -23.7133 -8.9819 -8.9819 -8.4080 -8.4080 -7.5323 -7.5323 -7.5323 -7.5323 0.6653 0.6653 1.6768 1.6768 1.6768 1.6768 5.2684 5.2684 7.6167 7.6167 7.6167 7.6167 7.6376 7.6376 k = 0.0132 0.0076 0.0054 ( 2583 PWs) bands (ev): -23.7133 -23.7133 -8.9823 -8.9823 -8.4077 -8.4077 -7.5323 -7.5323 -7.5321 -7.5321 0.6642 0.6642 1.6745 1.6745 1.6760 1.6760 5.2728 5.2728 7.6165 7.6165 7.6186 7.6186 7.6386 7.6386 k = 0.0263 0.0152 0.0107 ( 2568 PWs) bands (ev): -23.7133 -23.7133 -8.9834 -8.9834 -8.4069 -8.4069 -7.5323 -7.5323 -7.5313 -7.5313 0.6612 0.6612 1.6678 1.6678 1.6738 1.6738 5.2860 5.2860 7.6150 7.6150 7.6244 7.6244 7.6425 7.6425 k = 0.0395 0.0228 0.0161 ( 2562 PWs) bands (ev): -23.7133 -23.7133 -8.9854 -8.9854 -8.4055 -8.4055 -7.5324 -7.5324 -7.5301 -7.5301 0.6561 0.6561 1.6569 1.6569 1.6702 1.6702 5.3077 5.3077 7.6114 7.6114 7.6339 7.6339 7.6505 7.6505 k = 0.0526 0.0304 0.0215 ( 2550 PWs) bands (ev): -23.7132 -23.7132 -8.9881 -8.9881 -8.4035 -8.4035 -7.5324 -7.5324 -7.5285 -7.5285 0.6490 0.6490 1.6418 1.6418 1.6652 1.6652 5.3378 5.3378 7.6056 7.6056 7.6473 7.6473 7.6627 7.6627 k = 0.0658 0.0380 0.0269 ( 2550 PWs) bands (ev): -23.7132 -23.7132 -8.9915 -8.9915 -8.4011 -8.4011 -7.5325 -7.5325 -7.5263 -7.5263 0.6399 0.6399 1.6230 1.6230 1.6589 1.6589 5.3758 5.3758 7.5981 7.5981 7.6644 7.6644 7.6790 7.6790 k = 0.0789 0.0456 0.0322 ( 2547 PWs) bands (ev): -23.7131 -23.7131 -8.9955 -8.9955 -8.3982 -8.3982 -7.5325 -7.5325 -7.5238 -7.5238 0.6289 0.6289 1.6009 1.6009 1.6512 1.6512 5.4212 5.4212 7.5897 7.5897 7.6852 7.6852 7.6991 7.6991 k = 0.0921 0.0532 0.0376 ( 2547 PWs) bands (ev): -23.7130 -23.7130 -9.0002 -9.0002 -8.3950 -8.3950 -7.5326 -7.5326 -7.5208 -7.5208 0.6159 0.6159 1.5758 1.5758 1.6423 1.6423 5.4737 5.4737 7.5808 7.5808 7.7096 7.7096 7.7229 7.7229 k = 0.1053 0.0608 0.0430 ( 2544 PWs) bands (ev): -23.7129 -23.7129 -9.0054 -9.0054 -8.3913 -8.3913 -7.5327 -7.5327 -7.5173 -7.5173 0.6012 0.6012 1.5481 1.5481 1.6323 1.6323 5.5324 5.5324 7.5720 7.5720 7.7376 7.7376 7.7503 7.7503 k = 0.1184 0.0684 0.0483 ( 2550 PWs) bands (ev): -23.7128 -23.7128 -9.0111 -9.0111 -8.3874 -8.3874 -7.5328 -7.5328 -7.5135 -7.5135 0.5847 0.5847 1.5184 1.5184 1.6213 1.6213 5.5969 5.5969 7.5640 7.5640 7.7690 7.7690 7.7812 7.7812 k = 0.1316 0.0760 0.0537 ( 2550 PWs) bands (ev): -23.7127 -23.7127 -9.0173 -9.0173 -8.3832 -8.3832 -7.5330 -7.5330 -7.5093 -7.5093 0.5666 0.5666 1.4871 1.4871 1.6092 1.6092 5.6665 5.6665 7.5574 7.5574 7.8039 7.8039 7.8155 7.8155 k = 0.1447 0.0836 0.0591 ( 2556 PWs) bands (ev): -23.7126 -23.7126 -9.0238 -9.0238 -8.3788 -8.3788 -7.5331 -7.5331 -7.5048 -7.5048 0.5469 0.5469 1.4546 1.4546 1.5964 1.5964 5.7404 5.7404 7.5526 7.5526 7.8421 7.8421 7.8531 7.8531 k = 0.1579 0.0912 0.0645 ( 2550 PWs) bands (ev): -23.7125 -23.7125 -9.0306 -9.0306 -8.3743 -8.3743 -7.5332 -7.5332 -7.5000 -7.5000 0.5257 0.5257 1.4213 1.4213 1.5828 1.5828 5.8179 5.8179 7.5504 7.5504 7.8836 7.8836 7.8940 7.8940 k = 0.1711 0.0988 0.0698 ( 2553 PWs) bands (ev): -23.7124 -23.7124 -9.0376 -9.0376 -8.3697 -8.3697 -7.5334 -7.5334 -7.4948 -7.4948 0.5032 0.5032 1.3876 1.3876 1.5685 1.5685 5.8982 5.8982 7.5512 7.5512 7.9283 7.9283 7.9381 7.9381 k = 0.1842 0.1064 0.0752 ( 2550 PWs) bands (ev): -23.7123 -23.7123 -9.0448 -9.0448 -8.3650 -8.3650 -7.5335 -7.5335 -7.4894 -7.4894 0.4796 0.4796 1.3539 1.3539 1.5537 1.5537 5.9805 5.9805 7.5557 7.5557 7.9761 7.9761 7.9853 7.9853 k = 0.1974 0.1140 0.0806 ( 2553 PWs) bands (ev): -23.7121 -23.7121 -9.0521 -9.0521 -8.3603 -8.3603 -7.5337 -7.5337 -7.4838 -7.4838 0.4548 0.4548 1.3204 1.3204 1.5385 1.5385 6.0638 6.0638 7.5645 7.5645 8.0269 8.0269 8.0355 8.0355 k = 0.2105 0.1215 0.0859 ( 2547 PWs) bands (ev): -23.7120 -23.7120 -9.0595 -9.0595 -8.3556 -8.3556 -7.5339 -7.5339 -7.4781 -7.4781 0.4293 0.4293 1.2874 1.2874 1.5231 1.5231 6.1475 6.1475 7.5782 7.5782 8.0806 8.0806 8.0886 8.0886 k = 0.2237 0.1291 0.0913 ( 2547 PWs) bands (ev): -23.7118 -23.7118 -9.0669 -9.0669 -8.3510 -8.3510 -7.5340 -7.5340 -7.4721 -7.4721 0.4030 0.4030 1.2551 1.2551 1.5074 1.5074 6.2303 6.2303 7.5974 7.5974 8.1373 8.1373 8.1446 8.1446 k = 0.2368 0.1367 0.0967 ( 2541 PWs) bands (ev): -23.7117 -23.7117 -9.0743 -9.0743 -8.3464 -8.3464 -7.5342 -7.5342 -7.4661 -7.4661 0.3763 0.3763 1.2237 1.2237 1.4917 1.4917 6.3115 6.3115 7.6226 7.6226 8.1968 8.1968 8.2034 8.2034 k = 0.2500 0.1443 0.1021 ( 2541 PWs) bands (ev): -23.7115 -23.7115 -9.0815 -9.0815 -8.3420 -8.3420 -7.5344 -7.5344 -7.4600 -7.4600 0.3492 0.3492 1.1934 1.1934 1.4760 1.4760 6.3901 6.3901 7.6543 7.6543 8.2590 8.2590 8.2649 8.2649 k = 0.2632 0.1519 0.1074 ( 2536 PWs) bands (ev): -23.7114 -23.7114 -9.0887 -9.0887 -8.3377 -8.3377 -7.5345 -7.5345 -7.4539 -7.4539 0.3220 0.3220 1.1643 1.1643 1.4604 1.4604 6.4652 6.4652 7.6928 7.6928 8.3240 8.3240 8.3290 8.3290 k = 0.2763 0.1595 0.1128 ( 2530 PWs) bands (ev): -23.7112 -23.7112 -9.0956 -9.0956 -8.3336 -8.3336 -7.5347 -7.5347 -7.4478 -7.4478 0.2950 0.2950 1.1366 1.1366 1.4452 1.4452 6.5361 6.5361 7.7381 7.7381 8.3915 8.3915 8.3957 8.3957 k = 0.2895 0.1671 0.1182 ( 2533 PWs) bands (ev): -23.7111 -23.7111 -9.1024 -9.1024 -8.3297 -8.3297 -7.5349 -7.5349 -7.4417 -7.4417 0.2682 0.2682 1.1102 1.1102 1.4302 1.4302 6.6023 6.6023 7.7903 7.7903 8.4615 8.4615 8.4649 8.4649 k = 0.3026 0.1747 0.1235 ( 2533 PWs) bands (ev): -23.7110 -23.7110 -9.1089 -9.1089 -8.3259 -8.3259 -7.5350 -7.5350 -7.4358 -7.4358 0.2420 0.2420 1.0853 1.0853 1.4157 1.4157 6.6635 6.6635 7.8486 7.8486 8.5339 8.5339 8.5363 8.5363 k = 0.3158 0.1823 0.1289 ( 2533 PWs) bands (ev): -23.7108 -23.7108 -9.1151 -9.1151 -8.3224 -8.3224 -7.5352 -7.5352 -7.4301 -7.4301 0.2164 0.2164 1.0619 1.0619 1.4017 1.4017 6.7197 6.7197 7.9124 7.9124 8.6087 8.6087 8.6100 8.6100 k = 0.3289 0.1899 0.1343 ( 2527 PWs) bands (ev): -23.7107 -23.7107 -9.1211 -9.1211 -8.3191 -8.3191 -7.5353 -7.5353 -7.4245 -7.4245 0.1918 0.1918 1.0400 1.0400 1.3883 1.3883 6.7709 6.7709 7.9806 7.9806 8.6857 8.6857 8.6859 8.6859 k = 0.3421 0.1975 0.1397 ( 2533 PWs) bands (ev): -23.7106 -23.7106 -9.1266 -9.1266 -8.3160 -8.3160 -7.5355 -7.5355 -7.4191 -7.4191 0.1682 0.1682 1.0197 1.0197 1.3756 1.3756 6.8174 6.8174 8.0517 8.0517 8.7637 8.7637 8.7647 8.7647 k = 0.3553 0.2051 0.1450 ( 2530 PWs) bands (ev): -23.7104 -23.7104 -9.1319 -9.1319 -8.3132 -8.3132 -7.5356 -7.5356 -7.4141 -7.4141 0.1459 0.1459 1.0010 1.0010 1.3636 1.3636 6.8596 6.8596 8.1243 8.1243 8.8432 8.8432 8.8456 8.8456 k = 0.3684 0.2127 0.1504 ( 2524 PWs) bands (ev): -23.7103 -23.7103 -9.1367 -9.1367 -8.3105 -8.3105 -7.5357 -7.5357 -7.4093 -7.4093 0.1249 0.1249 0.9839 0.9839 1.3525 1.3525 6.8977 6.8977 8.1967 8.1967 8.9244 8.9244 8.9283 8.9283 k = 0.3816 0.2203 0.1558 ( 2515 PWs) bands (ev): -23.7102 -23.7102 -9.1412 -9.1412 -8.3082 -8.3082 -7.5358 -7.5358 -7.4048 -7.4048 0.1056 0.1056 0.9684 0.9684 1.3422 1.3422 6.9320 6.9320 8.2672 8.2672 9.0069 9.0069 9.0125 9.0125 k = 0.3947 0.2279 0.1612 ( 2515 PWs) bands (ev): -23.7101 -23.7101 -9.1452 -9.1452 -8.3060 -8.3060 -7.5359 -7.5359 -7.4008 -7.4008 0.0879 0.0879 0.9545 0.9545 1.3329 1.3329 6.9628 6.9628 8.3342 8.3342 9.0905 9.0905 9.0979 9.0979 k = 0.4079 0.2355 0.1665 ( 2515 PWs) bands (ev): -23.7100 -23.7100 -9.1488 -9.1488 -8.3041 -8.3041 -7.5360 -7.5360 -7.3971 -7.3971 0.0720 0.0720 0.9423 0.9423 1.3246 1.3246 6.9901 6.9901 8.3963 8.3963 9.1747 9.1747 9.1843 9.1843 k = 0.4211 0.2431 0.1719 ( 2518 PWs) bands (ev): -23.7100 -23.7100 -9.1519 -9.1519 -8.3025 -8.3025 -7.5361 -7.5361 -7.3939 -7.3939 0.0580 0.0580 0.9316 0.9316 1.3173 1.3173 7.0140 7.0140 8.4521 8.4521 9.2592 9.2592 9.2711 9.2711 k = 0.4342 0.2507 0.1773 ( 2509 PWs) bands (ev): -23.7099 -23.7099 -9.1546 -9.1546 -8.3011 -8.3011 -7.5362 -7.5362 -7.3911 -7.3911 0.0460 0.0460 0.9226 0.9226 1.3110 1.3110 7.0345 7.0345 8.5006 8.5006 9.3432 9.3432 9.3577 9.3577 k = 0.4474 0.2583 0.1826 ( 2509 PWs) bands (ev): -23.7098 -23.7098 -9.1568 -9.1568 -8.3000 -8.3000 -7.5363 -7.5363 -7.3889 -7.3889 0.0361 0.0361 0.9153 0.9153 1.3059 1.3059 7.0515 7.0515 8.5409 8.5409 9.4258 9.4258 9.4434 9.4434 k = 0.4605 0.2659 0.1880 ( 2509 PWs) bands (ev): -23.7098 -23.7098 -9.1585 -9.1585 -8.2991 -8.2991 -7.5363 -7.5363 -7.3871 -7.3871 0.0283 0.0283 0.9096 0.9096 1.3018 1.3018 7.0649 7.0649 8.5725 8.5725 9.5058 9.5058 9.5269 9.5269 k = 0.4737 0.2735 0.1934 ( 2515 PWs) bands (ev): -23.7098 -23.7098 -9.1597 -9.1597 -8.2985 -8.2985 -7.5363 -7.5363 -7.3858 -7.3858 0.0228 0.0228 0.9055 0.9055 1.2989 1.2989 7.0745 7.0745 8.5952 8.5952 9.5803 9.5803 9.6055 9.6055 k = 0.4868 0.2811 0.1988 ( 2512 PWs) bands (ev): -23.7097 -23.7097 -9.1605 -9.1605 -8.2981 -8.2981 -7.5364 -7.5364 -7.3850 -7.3850 0.0194 0.0194 0.9030 0.9030 1.2972 1.2972 7.0804 7.0804 8.6088 8.6088 9.6427 9.6427 9.6727 9.6727 k = 0.5000 0.2887 0.2041 ( 2512 PWs) bands (ev): -23.7097 -23.7097 -9.1607 -9.1607 -8.2980 -8.2980 -7.5364 -7.5364 -7.3847 -7.3847 0.0183 0.0183 0.9022 0.9022 1.2966 1.2966 7.0823 7.0823 8.6133 8.6133 9.6715 9.6715 9.7048 9.7048 k = 0.5000 0.2887 0.2041 ( 2512 PWs) bands (ev): -23.7097 -23.7097 -9.1607 -9.1607 -8.2980 -8.2980 -7.5364 -7.5364 -7.3847 -7.3847 0.0183 0.0183 0.9022 0.9022 1.2966 1.2966 7.0823 7.0823 8.6133 8.6133 9.6715 9.6715 9.7048 9.7048 k = 0.5046 0.2753 0.2117 ( 2512 PWs) bands (ev): -23.7097 -23.7097 -9.1603 -9.1603 -8.2982 -8.2982 -7.5365 -7.5365 -7.3851 -7.3851 0.0190 0.0190 0.9024 0.9024 1.2964 1.2964 7.0840 7.0840 8.6101 8.6101 9.6611 9.6611 9.6935 9.6935 k = 0.5093 0.2619 0.2192 ( 2513 PWs) bands (ev): -23.7097 -23.7097 -9.1593 -9.1593 -8.2987 -8.2987 -7.5368 -7.5368 -7.3861 -7.3861 0.0211 0.0211 0.9029 0.9029 1.2957 1.2957 7.0890 7.0890 8.6006 8.6006 9.6263 9.6263 9.6745 9.6745 k = 0.5139 0.2486 0.2268 ( 2510 PWs) bands (ev): -23.7097 -23.7097 -9.1575 -9.1575 -8.2997 -8.2997 -7.5374 -7.5374 -7.3879 -7.3879 0.0246 0.0246 0.9037 0.9037 1.2946 1.2946 7.0973 7.0973 8.5847 8.5847 9.5733 9.5733 9.6570 9.6570 k = 0.5185 0.2352 0.2344 ( 2512 PWs) bands (ev): -23.7097 -23.7097 -9.1550 -9.1550 -8.3010 -8.3010 -7.5382 -7.5382 -7.3903 -7.3903 0.0294 0.0294 0.9050 0.9050 1.2932 1.2932 7.1086 7.1086 8.5627 8.5627 9.5116 9.5116 9.6409 9.6409 k = 0.5231 0.2219 0.2419 ( 2512 PWs) bands (ev): -23.7097 -23.7097 -9.1519 -9.1519 -8.3026 -8.3026 -7.5393 -7.5393 -7.3933 -7.3933 0.0355 0.0355 0.9065 0.9065 1.2913 1.2913 7.1229 7.1229 8.5347 8.5347 9.4456 9.4456 9.6267 9.6267 k = 0.5278 0.2085 0.2495 ( 2517 PWs) bands (ev): -23.7096 -23.7096 -9.1480 -9.1480 -8.3046 -8.3046 -7.5406 -7.5406 -7.3969 -7.3969 0.0428 0.0428 0.9085 0.9085 1.2890 1.2890 7.1398 7.1398 8.5012 8.5012 9.3775 9.3775 9.6148 9.6148 k = 0.5324 0.1951 0.2570 ( 2517 PWs) bands (ev): -23.7096 -23.7096 -9.1436 -9.1436 -8.3070 -8.3070 -7.5421 -7.5421 -7.4011 -7.4011 0.0512 0.0512 0.9108 0.9108 1.2864 1.2864 7.1589 7.1589 8.4630 8.4630 9.3082 9.3082 9.6058 9.6058 k = 0.5370 0.1818 0.2646 ( 2521 PWs) bands (ev): -23.7096 -23.7096 -9.1385 -9.1385 -8.3097 -8.3097 -7.5438 -7.5438 -7.4058 -7.4058 0.0607 0.0607 0.9135 0.9135 1.2835 1.2835 7.1797 7.1797 8.4212 8.4212 9.2383 9.2383 9.5998 9.5998 k = 0.5417 0.1684 0.2722 ( 2517 PWs) bands (ev): -23.7095 -23.7095 -9.1328 -9.1328 -8.3127 -8.3127 -7.5457 -7.5457 -7.4110 -7.4110 0.0710 0.0710 0.9167 0.9167 1.2803 1.2803 7.2015 7.2015 8.3771 8.3771 9.1681 9.1681 9.5972 9.5972 k = 0.5463 0.1550 0.2797 ( 2520 PWs) bands (ev): -23.7095 -23.7095 -9.1266 -9.1266 -8.3161 -8.3161 -7.5478 -7.5478 -7.4165 -7.4165 0.0822 0.0822 0.9202 0.9202 1.2768 1.2768 7.2235 7.2235 8.3323 8.3323 9.0977 9.0977 9.5979 9.5979 k = 0.5509 0.1417 0.2873 ( 2519 PWs) bands (ev): -23.7094 -23.7094 -9.1200 -9.1200 -8.3197 -8.3197 -7.5501 -7.5501 -7.4224 -7.4224 0.0941 0.0941 0.9242 0.9242 1.2732 1.2732 7.2444 7.2444 8.2889 8.2889 9.0273 9.0273 9.6020 9.6020 k = 0.5556 0.1283 0.2948 ( 2516 PWs) bands (ev): -23.7094 -23.7094 -9.1128 -9.1128 -8.3236 -8.3236 -7.5526 -7.5526 -7.4285 -7.4285 0.1065 0.1065 0.9286 0.9286 1.2695 1.2695 7.2629 7.2629 8.2490 8.2490 8.9570 8.9570 9.6096 9.6096 k = 0.5602 0.1149 0.3024 ( 2520 PWs) bands (ev): -23.7093 -23.7093 -9.1053 -9.1053 -8.3277 -8.3277 -7.5553 -7.5553 -7.4348 -7.4348 0.1193 0.1193 0.9335 0.9335 1.2656 1.2656 7.2773 7.2773 8.2149 8.2149 8.8872 8.8872 9.6202 9.6202 k = 0.5648 0.1016 0.3100 ( 2524 PWs) bands (ev): -23.7093 -23.7093 -9.0974 -9.0974 -8.3321 -8.3321 -7.5581 -7.5581 -7.4412 -7.4412 0.1324 0.1324 0.9387 0.9387 1.2618 1.2618 7.2857 7.2857 8.1891 8.1891 8.8182 8.8182 9.6305 9.6305 k = 0.5694 0.0882 0.3175 ( 2524 PWs) bands (ev): -23.7092 -23.7092 -9.0892 -9.0892 -8.3366 -8.3366 -7.5611 -7.5611 -7.4477 -7.4477 0.1456 0.1456 0.9444 0.9444 1.2580 1.2580 7.2865 7.2865 8.1737 8.1737 8.7505 8.7505 9.6124 9.6124 k = 0.5741 0.0748 0.3251 ( 2531 PWs) bands (ev): -23.7092 -23.7092 -9.0808 -9.0808 -8.3413 -8.3413 -7.5642 -7.5642 -7.4542 -7.4542 0.1587 0.1587 0.9505 0.9505 1.2543 1.2543 7.2786 7.2786 8.1700 8.1700 8.6844 8.6844 9.5829 9.5829 k = 0.5787 0.0615 0.3326 ( 2531 PWs) bands (ev): -23.7091 -23.7091 -9.0722 -9.0722 -8.3462 -8.3462 -7.5673 -7.5673 -7.4606 -7.4606 0.1716 0.1716 0.9570 0.9570 1.2509 1.2509 7.2615 7.2615 8.1785 8.1785 8.6206 8.6206 9.5515 9.5515 k = 0.5833 0.0481 0.3402 ( 2535 PWs) bands (ev): -23.7091 -23.7091 -9.0636 -9.0636 -8.3511 -8.3511 -7.5705 -7.5705 -7.4669 -7.4669 0.1843 0.1843 0.9638 0.9638 1.2477 1.2477 7.2359 7.2359 8.1981 8.1981 8.5599 8.5599 9.5190 9.5190 k = 0.5880 0.0347 0.3478 ( 2531 PWs) bands (ev): -23.7090 -23.7090 -9.0550 -9.0550 -8.3560 -8.3560 -7.5738 -7.5738 -7.4731 -7.4731 0.1965 0.1965 0.9708 0.9708 1.2450 1.2450 7.2030 7.2030 8.2263 8.2263 8.5037 8.5037 9.4860 9.4860 k = 0.5926 0.0214 0.3553 ( 2529 PWs) bands (ev): -23.7090 -23.7090 -9.0465 -9.0465 -8.3610 -8.3610 -7.5769 -7.5769 -7.4790 -7.4790 0.2081 0.2081 0.9781 0.9781 1.2428 1.2428 7.1645 7.1645 8.2576 8.2576 8.4559 8.4559 9.4532 9.4532 k = 0.5972 0.0080 0.3629 ( 2531 PWs) bands (ev): -23.7089 -23.7089 -9.0381 -9.0381 -8.3658 -8.3658 -7.5800 -7.5800 -7.4847 -7.4847 0.2191 0.2191 0.9854 0.9854 1.2412 1.2412 7.1219 7.1219 8.2783 8.2783 8.4286 8.4286 9.4217 9.4217 k = 0.6019-0.0053 0.3704 ( 2535 PWs) bands (ev): -23.7089 -23.7089 -9.0299 -9.0299 -8.3706 -8.3706 -7.5830 -7.5830 -7.4902 -7.4902 0.2293 0.2293 0.9927 0.9927 1.2403 1.2403 7.0767 7.0767 8.2678 8.2678 8.4403 8.4403 9.3924 9.3924 k = 0.6065-0.0187 0.3780 ( 2537 PWs) bands (ev): -23.7089 -23.7089 -9.0221 -9.0221 -8.3752 -8.3752 -7.5858 -7.5858 -7.4953 -7.4953 0.2388 0.2388 0.9998 0.9998 1.2404 1.2404 7.0300 7.0300 8.2327 8.2327 8.4825 8.4825 9.3669 9.3669 k = 0.6111-0.0321 0.3856 ( 2537 PWs) bands (ev): -23.7088 -23.7088 -9.0147 -9.0147 -8.3796 -8.3796 -7.5883 -7.5883 -7.5002 -7.5002 0.2473 0.2473 1.0067 1.0067 1.2414 1.2414 6.9828 6.9828 8.1894 8.1894 8.5364 8.5364 9.3467 9.3467 k = 0.6157-0.0454 0.3931 ( 2529 PWs) bands (ev): -23.7088 -23.7088 -9.0078 -9.0078 -8.3836 -8.3836 -7.5905 -7.5905 -7.5048 -7.5048 0.2550 0.2550 1.0133 1.0133 1.2435 1.2435 6.9358 6.9358 8.1441 8.1441 8.5934 8.5934 9.3342 9.3342 k = 0.6204-0.0588 0.4007 ( 2532 PWs) bands (ev): -23.7088 -23.7088 -9.0015 -9.0015 -8.3874 -8.3874 -7.5924 -7.5924 -7.5090 -7.5090 0.2618 0.2618 1.0194 1.0194 1.2467 1.2467 6.8898 6.8898 8.0985 8.0985 8.6491 8.6491 9.3317 9.3317 k = 0.6250-0.0722 0.4082 ( 2522 PWs) bands (ev): -23.7087 -23.7087 -8.9958 -8.9958 -8.3907 -8.3907 -7.5939 -7.5939 -7.5130 -7.5130 0.2677 0.2677 1.0250 1.0250 1.2512 1.2512 6.8450 6.8450 8.0530 8.0530 8.7003 8.7003 9.3418 9.3418 k = 0.6250-0.0722 0.4082 ( 2522 PWs) bands (ev): -23.7087 -23.7087 -8.9958 -8.9958 -8.3907 -8.3907 -7.5939 -7.5939 -7.5130 -7.5130 0.2677 0.2677 1.0250 1.0250 1.2512 1.2512 6.8450 6.8450 8.0530 8.0530 8.7003 8.7003 9.3418 9.3418 k = 0.6172-0.0677 0.4210 ( 2528 PWs) bands (ev): -23.7087 -23.7087 -8.9957 -8.9957 -8.3908 -8.3908 -7.5941 -7.5941 -7.5129 -7.5129 0.2677 0.2677 1.0253 1.0253 1.2504 1.2504 6.8483 6.8483 8.0525 8.0525 8.6910 8.6910 9.3413 9.3413 k = 0.6094-0.0631 0.4338 ( 2530 PWs) bands (ev): -23.7087 -23.7087 -8.9957 -8.9957 -8.3909 -8.3909 -7.5945 -7.5945 -7.5125 -7.5125 0.2678 0.2678 1.0265 1.0265 1.2483 1.2483 6.8583 6.8583 8.0513 8.0513 8.6641 8.6641 9.3399 9.3399 k = 0.6016-0.0586 0.4465 ( 2524 PWs) bands (ev): -23.7087 -23.7087 -8.9955 -8.9955 -8.3911 -8.3911 -7.5952 -7.5952 -7.5119 -7.5119 0.2680 0.2680 1.0284 1.0284 1.2446 1.2446 6.8748 6.8748 8.0494 8.0494 8.6215 8.6215 9.3376 9.3376 k = 0.5938-0.0541 0.4593 ( 2528 PWs) bands (ev): -23.7087 -23.7087 -8.9953 -8.9953 -8.3913 -8.3913 -7.5961 -7.5961 -7.5110 -7.5110 0.2682 0.2682 1.0311 1.0311 1.2397 1.2397 6.8978 6.8978 8.0469 8.0469 8.5662 8.5662 9.3344 9.3344 k = 0.5859-0.0496 0.4720 ( 2528 PWs) bands (ev): -23.7087 -23.7087 -8.9950 -8.9950 -8.3916 -8.3916 -7.5972 -7.5972 -7.5100 -7.5100 0.2685 0.2685 1.0345 1.0345 1.2334 1.2334 6.9272 6.9272 8.0441 8.0441 8.5010 8.5010 9.3303 9.3303 k = 0.5781-0.0451 0.4848 ( 2529 PWs) bands (ev): -23.7087 -23.7087 -8.9947 -8.9947 -8.3919 -8.3919 -7.5985 -7.5985 -7.5089 -7.5089 0.2689 0.2689 1.0386 1.0386 1.2260 1.2260 6.9626 6.9626 8.0410 8.0410 8.4286 8.4286 9.3253 9.3253 k = 0.5703-0.0406 0.4976 ( 2530 PWs) bands (ev): -23.7087 -23.7087 -8.9944 -8.9944 -8.3923 -8.3923 -7.5998 -7.5998 -7.5078 -7.5078 0.2692 0.2692 1.0435 1.0435 1.2175 1.2175 7.0039 7.0039 8.0377 8.0377 8.3514 8.3514 9.3194 9.3194 k = 0.5625-0.0361 0.5103 ( 2533 PWs) bands (ev): -23.7087 -23.7087 -8.9940 -8.9940 -8.3926 -8.3926 -7.6011 -7.6011 -7.5066 -7.5066 0.2697 0.2697 1.0491 1.0491 1.2080 1.2080 7.0509 7.0509 8.0342 8.0342 8.2713 8.2713 9.3128 9.3128 k = 0.5547-0.0316 0.5231 ( 2532 PWs) bands (ev): -23.7087 -23.7087 -8.9936 -8.9936 -8.3930 -8.3930 -7.6024 -7.6024 -7.5054 -7.5054 0.2701 0.2701 1.0554 1.0554 1.1978 1.1978 7.1031 7.1031 8.0295 8.0295 8.1908 8.1908 9.3056 9.3056 k = 0.5469-0.0271 0.5358 ( 2530 PWs) bands (ev): -23.7087 -23.7087 -8.9933 -8.9933 -8.3934 -8.3934 -7.6036 -7.6036 -7.5044 -7.5044 0.2705 0.2705 1.0624 1.0624 1.1870 1.1870 7.1603 7.1603 8.0190 8.0190 8.1156 8.1156 9.2978 9.2978 k = 0.5391-0.0226 0.5486 ( 2524 PWs) bands (ev): -23.7087 -23.7087 -8.9929 -8.9929 -8.3937 -8.3937 -7.6047 -7.6047 -7.5034 -7.5034 0.2708 0.2708 1.0701 1.0701 1.1757 1.1757 7.2219 7.2219 7.9830 7.9830 8.0664 8.0664 9.2898 9.2898 k = 0.5312-0.0180 0.5613 ( 2524 PWs) bands (ev): -23.7087 -23.7087 -8.9926 -8.9926 -8.3940 -8.3940 -7.6057 -7.6057 -7.5026 -7.5026 0.2712 0.2712 1.0784 1.0784 1.1642 1.1642 7.2876 7.2876 7.9131 7.9131 8.0522 8.0522 9.2819 9.2819 k = 0.5234-0.0135 0.5741 ( 2520 PWs) bands (ev): -23.7087 -23.7087 -8.9924 -8.9924 -8.3943 -8.3943 -7.6065 -7.6065 -7.5019 -7.5019 0.2715 0.2715 1.0873 1.0873 1.1525 1.1525 7.3566 7.3566 7.8339 7.8339 8.0491 8.0491 9.2745 9.2745 k = 0.5156-0.0090 0.5869 ( 2512 PWs) bands (ev): -23.7086 -23.7086 -8.9922 -8.9922 -8.3945 -8.3945 -7.6071 -7.6071 -7.5014 -7.5014 0.2717 0.2717 1.0968 1.0968 1.1408 1.1408 7.4280 7.4280 7.7541 7.7541 8.0488 8.0488 9.2682 9.2682 k = 0.5078-0.0045 0.5996 ( 2516 PWs) bands (ev): -23.7086 -23.7086 -8.9920 -8.9920 -8.3946 -8.3946 -7.6074 -7.6074 -7.5011 -7.5011 0.2719 0.2719 1.1068 1.1068 1.1295 1.1295 7.4988 7.4988 7.6782 7.6782 8.0493 8.0493 9.2638 9.2638 k = 0.5000-0.0000 0.6124 ( 2520 PWs) bands (ev): -23.7086 -23.7086 -8.9920 -8.9920 -8.3947 -8.3947 -7.6076 -7.6076 -7.5010 -7.5010 0.2719 0.2719 1.1150 1.1150 1.1207 1.1207 7.5449 7.5449 7.6304 7.6304 8.0497 8.0497 9.2621 9.2621 k = 0.5000-0.0000 0.6124 ( 2520 PWs) bands (ev): -23.7086 -23.7086 -8.9920 -8.9920 -8.3947 -8.3947 -7.6076 -7.6076 -7.5010 -7.5010 0.2719 0.2719 1.1150 1.1150 1.1207 1.1207 7.5449 7.5449 7.6304 7.6304 8.0497 8.0497 9.2621 9.2621 k = 0.5000 0.0093 0.5992 ( 2518 PWs) bands (ev): -23.7086 -23.7086 -8.9925 -8.9925 -8.3943 -8.3943 -7.6073 -7.6073 -7.5008 -7.5008 0.2714 0.2714 1.1054 1.1054 1.1300 1.1300 7.5455 7.5455 7.6308 7.6308 8.0529 8.0529 9.2630 9.2630 k = 0.5000 0.0186 0.5860 ( 2510 PWs) bands (ev): -23.7086 -23.7086 -8.9941 -8.9941 -8.3933 -8.3933 -7.6064 -7.6064 -7.5002 -7.5002 0.2697 0.2697 1.0933 1.0933 1.1413 1.1413 7.5471 7.5471 7.6322 7.6322 8.0622 8.0622 9.2655 9.2655 k = 0.5000 0.0279 0.5729 ( 2512 PWs) bands (ev): -23.7087 -23.7087 -8.9967 -8.9967 -8.3917 -8.3917 -7.6051 -7.6051 -7.4991 -7.4991 0.2670 0.2670 1.0809 1.0809 1.1523 1.1523 7.5488 7.5488 7.6356 7.6356 8.0778 8.0778 9.2696 9.2696 k = 0.5000 0.0372 0.5597 ( 2520 PWs) bands (ev): -23.7087 -23.7087 -9.0004 -9.0004 -8.3894 -8.3894 -7.6032 -7.6032 -7.4977 -7.4977 0.2632 0.2632 1.0685 1.0685 1.1629 1.1629 7.5496 7.5496 7.6420 7.6420 8.0993 8.0993 9.2752 9.2752 k = 0.5000 0.0466 0.5465 ( 2518 PWs) bands (ev): -23.7087 -23.7087 -9.0049 -9.0049 -8.3866 -8.3866 -7.6008 -7.6008 -7.4958 -7.4958 0.2583 0.2583 1.0562 1.0562 1.1730 1.1730 7.5481 7.5481 7.6526 7.6526 8.1267 8.1267 9.2823 9.2823 k = 0.5000 0.0559 0.5334 ( 2518 PWs) bands (ev): -23.7087 -23.7087 -9.0102 -9.0102 -8.3833 -8.3833 -7.5980 -7.5980 -7.4935 -7.4935 0.2524 0.2524 1.0440 1.0440 1.1827 1.1827 7.5436 7.5436 7.6682 7.6682 8.1596 8.1596 9.2907 9.2907 k = 0.5000 0.0652 0.5202 ( 2526 PWs) bands (ev): -23.7088 -23.7088 -9.0164 -9.0164 -8.3795 -8.3795 -7.5949 -7.5949 -7.4907 -7.4907 0.2454 0.2454 1.0320 1.0320 1.1918 1.1918 7.5361 7.5361 7.6888 7.6888 8.1979 8.1979 9.3002 9.3002 k = 0.5000 0.0745 0.5070 ( 2526 PWs) bands (ev): -23.7088 -23.7088 -9.0231 -9.0231 -8.3754 -8.3754 -7.5915 -7.5915 -7.4875 -7.4875 0.2374 0.2374 1.0204 1.0204 1.2004 1.2004 7.5257 7.5257 7.7141 7.7141 8.2411 8.2411 9.3108 9.3108 k = 0.5000 0.0838 0.4938 ( 2522 PWs) bands (ev): -23.7089 -23.7089 -9.0304 -9.0304 -8.3709 -8.3709 -7.5879 -7.5879 -7.4839 -7.4839 0.2285 0.2285 1.0092 1.0092 1.2086 1.2086 7.5126 7.5126 7.7438 7.7438 8.2891 8.2891 9.3223 9.3223 k = 0.5000 0.0931 0.4807 ( 2526 PWs) bands (ev): -23.7089 -23.7089 -9.0382 -9.0382 -8.3663 -8.3663 -7.5841 -7.5841 -7.4798 -7.4798 0.2187 0.2187 0.9985 0.9985 1.2163 1.2163 7.4972 7.4972 7.7776 7.7776 8.3414 8.3414 9.3344 9.3344 k = 0.5000 0.1024 0.4675 ( 2522 PWs) bands (ev): -23.7090 -23.7090 -9.0463 -9.0463 -8.3614 -8.3614 -7.5803 -7.5803 -7.4752 -7.4752 0.2081 0.2081 0.9883 0.9883 1.2235 1.2235 7.4796 7.4796 7.8152 7.8152 8.3977 8.3977 9.3472 9.3472 k = 0.5000 0.1117 0.4543 ( 2526 PWs) bands (ev): -23.7090 -23.7090 -9.0547 -9.0547 -8.3565 -8.3565 -7.5765 -7.5765 -7.4703 -7.4703 0.1967 0.1967 0.9788 0.9788 1.2303 1.2303 7.4600 7.4600 7.8563 7.8563 8.4577 8.4577 9.3604 9.3604 k = 0.5000 0.1211 0.4412 ( 2524 PWs) bands (ev): -23.7091 -23.7091 -9.0631 -9.0631 -8.3516 -8.3516 -7.5727 -7.5727 -7.4649 -7.4649 0.1848 0.1848 0.9698 0.9698 1.2367 1.2367 7.4385 7.4385 7.9005 7.9005 8.5209 8.5209 9.3742 9.3742 k = 0.5000 0.1304 0.4280 ( 2524 PWs) bands (ev): -23.7091 -23.7091 -9.0717 -9.0717 -8.3466 -8.3466 -7.5690 -7.5690 -7.4593 -7.4593 0.1723 0.1723 0.9616 0.9616 1.2427 1.2427 7.4153 7.4153 7.9476 7.9476 8.5870 8.5870 9.3883 9.3883 k = 0.5000 0.1397 0.4148 ( 2522 PWs) bands (ev): -23.7092 -23.7092 -9.0802 -9.0802 -8.3418 -8.3418 -7.5655 -7.5655 -7.4534 -7.4534 0.1594 0.1594 0.9539 0.9539 1.2484 1.2484 7.3908 7.3908 7.9971 7.9971 8.6554 8.6554 9.4029 9.4029 k = 0.5000 0.1490 0.4017 ( 2520 PWs) bands (ev): -23.7092 -23.7092 -9.0886 -9.0886 -8.3370 -8.3370 -7.5621 -7.5621 -7.4473 -7.4473 0.1464 0.1464 0.9469 0.9469 1.2538 1.2538 7.3650 7.3650 8.0487 8.0487 8.7259 8.7259 9.4180 9.4180 k = 0.5000 0.1583 0.3885 ( 2520 PWs) bands (ev): -23.7093 -23.7093 -9.0968 -9.0968 -8.3324 -8.3324 -7.5589 -7.5589 -7.4411 -7.4411 0.1332 0.1332 0.9405 0.9405 1.2588 1.2588 7.3385 7.3385 8.1018 8.1018 8.7978 8.7978 9.4337 9.4337 k = 0.5000 0.1676 0.3753 ( 2518 PWs) bands (ev): -23.7093 -23.7093 -9.1047 -9.1047 -8.3280 -8.3280 -7.5558 -7.5558 -7.4348 -7.4348 0.1202 0.1202 0.9347 0.9347 1.2636 1.2636 7.3115 7.3115 8.1559 8.1559 8.8708 8.8708 9.4500 9.4500 k = 0.5000 0.1769 0.3622 ( 2516 PWs) bands (ev): -23.7094 -23.7094 -9.1123 -9.1123 -8.3238 -8.3238 -7.5530 -7.5530 -7.4286 -7.4286 0.1073 0.1073 0.9295 0.9295 1.2681 1.2681 7.2843 7.2843 8.2103 8.2103 8.9444 8.9444 9.4672 9.4672 k = 0.5000 0.1862 0.3490 ( 2514 PWs) bands (ev): -23.7094 -23.7094 -9.1195 -9.1195 -8.3199 -8.3199 -7.5504 -7.5504 -7.4226 -7.4226 0.0948 0.0948 0.9248 0.9248 1.2723 1.2723 7.2574 7.2574 8.2644 8.2644 9.0182 9.0182 9.4852 9.4852 k = 0.5000 0.1956 0.3358 ( 2516 PWs) bands (ev): -23.7095 -23.7095 -9.1263 -9.1263 -8.3162 -8.3162 -7.5480 -7.5480 -7.4167 -7.4167 0.0829 0.0829 0.9206 0.9206 1.2763 1.2763 7.2312 7.2312 8.3172 8.3172 9.0919 9.0919 9.5040 9.5040 k = 0.5000 0.2049 0.3226 ( 2514 PWs) bands (ev): -23.7095 -23.7095 -9.1325 -9.1325 -8.3129 -8.3129 -7.5458 -7.5458 -7.4112 -7.4112 0.0716 0.0716 0.9169 0.9169 1.2799 1.2799 7.2060 7.2060 8.3680 8.3680 9.1650 9.1650 9.5238 9.5238 k = 0.5000 0.2142 0.3095 ( 2518 PWs) bands (ev): -23.7096 -23.7096 -9.1383 -9.1383 -8.3098 -8.3098 -7.5439 -7.5439 -7.4060 -7.4060 0.0611 0.0611 0.9137 0.9137 1.2832 1.2832 7.1823 7.1823 8.4158 8.4158 9.2374 9.2374 9.5444 9.5444 k = 0.5000 0.2235 0.2963 ( 2518 PWs) bands (ev): -23.7096 -23.7096 -9.1434 -9.1434 -8.3071 -8.3071 -7.5421 -7.5421 -7.4013 -7.4013 0.0515 0.0515 0.9109 0.9109 1.2862 1.2862 7.1604 7.1604 8.4599 8.4599 9.3088 9.3088 9.5657 9.5657 k = 0.5000 0.2328 0.2831 ( 2514 PWs) bands (ev): -23.7096 -23.7096 -9.1479 -9.1479 -8.3047 -8.3047 -7.5406 -7.5406 -7.3970 -7.3970 0.0430 0.0430 0.9086 0.9086 1.2889 1.2889 7.1407 7.1407 8.4994 8.4994 9.3789 9.3789 9.5875 9.5875 k = 0.5000 0.2421 0.2700 ( 2512 PWs) bands (ev): -23.7097 -23.7097 -9.1518 -9.1518 -8.3027 -8.3027 -7.5393 -7.5393 -7.3934 -7.3934 0.0356 0.0356 0.9066 0.9066 1.2912 1.2912 7.1234 7.1234 8.5336 8.5336 9.4473 9.4473 9.6097 9.6097 k = 0.5000 0.2514 0.2568 ( 2512 PWs) bands (ev): -23.7097 -23.7097 -9.1549 -9.1549 -8.3010 -8.3010 -7.5383 -7.5383 -7.3903 -7.3903 0.0295 0.0295 0.9050 0.9050 1.2931 1.2931 7.1089 7.1089 8.5621 8.5621 9.5129 9.5129 9.6317 9.6317 k = 0.5000 0.2607 0.2436 ( 2512 PWs) bands (ev): -23.7097 -23.7097 -9.1575 -9.1575 -8.2997 -8.2997 -7.5374 -7.5374 -7.3879 -7.3879 0.0246 0.0246 0.9038 0.9038 1.2946 1.2946 7.0974 7.0974 8.5844 8.5844 9.5739 9.5739 9.6530 9.6530 k = 0.5000 0.2701 0.2305 ( 2514 PWs) bands (ev): -23.7097 -23.7097 -9.1593 -9.1593 -8.2987 -8.2987 -7.5368 -7.5368 -7.3861 -7.3861 0.0211 0.0211 0.9029 0.9029 1.2957 1.2957 7.0891 7.0891 8.6005 8.6005 9.6262 9.6262 9.6734 9.6734 k = 0.5000 0.2794 0.2173 ( 2512 PWs) bands (ev): -23.7097 -23.7097 -9.1603 -9.1603 -8.2982 -8.2982 -7.5365 -7.5365 -7.3851 -7.3851 0.0190 0.0190 0.9024 0.9024 1.2964 1.2964 7.0840 7.0840 8.6101 8.6101 9.6610 9.6610 9.6934 9.6934 k = 0.5000 0.2887 0.2041 ( 2512 PWs) bands (ev): -23.7097 -23.7097 -9.1607 -9.1607 -8.2980 -8.2980 -7.5364 -7.5364 -7.3847 -7.3847 0.0183 0.0183 0.9022 0.9022 1.2966 1.2966 7.0823 7.0823 8.6133 8.6133 9.6715 9.6715 9.7048 9.7048 k = 0.5000 0.2887 0.2041 ( 2512 PWs) bands (ev): -23.7097 -23.7097 -9.1607 -9.1607 -8.2980 -8.2980 -7.5364 -7.5364 -7.3847 -7.3847 0.0183 0.0183 0.9022 0.9022 1.2966 1.2966 7.0823 7.0823 8.6133 8.6133 9.6715 9.6715 9.7048 9.7048 k = 0.4954 0.2860 0.2192 ( 2512 PWs) bands (ev): -23.7097 -23.7097 -9.1603 -9.1603 -8.2982 -8.2982 -7.5365 -7.5365 -7.3851 -7.3851 0.0190 0.0190 0.9024 0.9024 1.2964 1.2964 7.0840 7.0840 8.6101 8.6101 9.6611 9.6611 9.6935 9.6935 k = 0.4907 0.2833 0.2344 ( 2513 PWs) bands (ev): -23.7097 -23.7097 -9.1593 -9.1593 -8.2987 -8.2987 -7.5368 -7.5368 -7.3861 -7.3861 0.0211 0.0211 0.9029 0.9029 1.2957 1.2957 7.0890 7.0890 8.6006 8.6006 9.6263 9.6263 9.6745 9.6745 k = 0.4861 0.2807 0.2495 ( 2510 PWs) bands (ev): -23.7097 -23.7097 -9.1575 -9.1575 -8.2997 -8.2997 -7.5374 -7.5374 -7.3879 -7.3879 0.0246 0.0246 0.9037 0.9037 1.2946 1.2946 7.0973 7.0973 8.5847 8.5847 9.5733 9.5733 9.6570 9.6570 k = 0.4815 0.2780 0.2646 ( 2512 PWs) bands (ev): -23.7097 -23.7097 -9.1550 -9.1550 -8.3010 -8.3010 -7.5382 -7.5382 -7.3903 -7.3903 0.0294 0.0294 0.9050 0.9050 1.2932 1.2932 7.1086 7.1086 8.5627 8.5627 9.5116 9.5116 9.6409 9.6409 k = 0.4769 0.2753 0.2797 ( 2512 PWs) bands (ev): -23.7097 -23.7097 -9.1519 -9.1519 -8.3026 -8.3026 -7.5393 -7.5393 -7.3933 -7.3933 0.0355 0.0355 0.9065 0.9065 1.2913 1.2913 7.1229 7.1229 8.5347 8.5347 9.4456 9.4456 9.6267 9.6267 k = 0.4722 0.2726 0.2948 ( 2517 PWs) bands (ev): -23.7096 -23.7096 -9.1480 -9.1480 -8.3046 -8.3046 -7.5406 -7.5406 -7.3969 -7.3969 0.0428 0.0428 0.9085 0.9085 1.2890 1.2890 7.1398 7.1398 8.5012 8.5012 9.3775 9.3775 9.6148 9.6148 k = 0.4676 0.2700 0.3100 ( 2517 PWs) bands (ev): -23.7096 -23.7096 -9.1436 -9.1436 -8.3070 -8.3070 -7.5421 -7.5421 -7.4011 -7.4011 0.0512 0.0512 0.9108 0.9108 1.2864 1.2864 7.1589 7.1589 8.4630 8.4630 9.3082 9.3082 9.6058 9.6058 k = 0.4630 0.2673 0.3251 ( 2521 PWs) bands (ev): -23.7096 -23.7096 -9.1385 -9.1385 -8.3097 -8.3097 -7.5438 -7.5438 -7.4058 -7.4058 0.0607 0.0607 0.9135 0.9135 1.2835 1.2835 7.1797 7.1797 8.4212 8.4212 9.2383 9.2383 9.5998 9.5998 k = 0.4583 0.2646 0.3402 ( 2517 PWs) bands (ev): -23.7095 -23.7095 -9.1328 -9.1328 -8.3127 -8.3127 -7.5457 -7.5457 -7.4110 -7.4110 0.0710 0.0710 0.9167 0.9167 1.2803 1.2803 7.2015 7.2015 8.3771 8.3771 9.1681 9.1681 9.5972 9.5972 k = 0.4537 0.2619 0.3553 ( 2520 PWs) bands (ev): -23.7095 -23.7095 -9.1266 -9.1266 -8.3161 -8.3161 -7.5478 -7.5478 -7.4165 -7.4165 0.0822 0.0822 0.9202 0.9202 1.2768 1.2768 7.2235 7.2235 8.3323 8.3323 9.0977 9.0977 9.5979 9.5979 k = 0.4491 0.2593 0.3704 ( 2519 PWs) bands (ev): -23.7094 -23.7094 -9.1200 -9.1200 -8.3197 -8.3197 -7.5501 -7.5501 -7.4224 -7.4224 0.0941 0.0941 0.9242 0.9242 1.2732 1.2732 7.2444 7.2444 8.2889 8.2889 9.0273 9.0273 9.6020 9.6020 k = 0.4444 0.2566 0.3856 ( 2516 PWs) bands (ev): -23.7094 -23.7094 -9.1128 -9.1128 -8.3236 -8.3236 -7.5526 -7.5526 -7.4285 -7.4285 0.1065 0.1065 0.9286 0.9286 1.2695 1.2695 7.2629 7.2629 8.2490 8.2490 8.9570 8.9570 9.6096 9.6096 k = 0.4398 0.2539 0.4007 ( 2520 PWs) bands (ev): -23.7093 -23.7093 -9.1053 -9.1053 -8.3277 -8.3277 -7.5553 -7.5553 -7.4348 -7.4348 0.1193 0.1193 0.9335 0.9335 1.2656 1.2656 7.2773 7.2773 8.2149 8.2149 8.8872 8.8872 9.6202 9.6202 k = 0.4352 0.2513 0.4158 ( 2524 PWs) bands (ev): -23.7093 -23.7093 -9.0974 -9.0974 -8.3321 -8.3321 -7.5581 -7.5581 -7.4412 -7.4412 0.1324 0.1324 0.9387 0.9387 1.2618 1.2618 7.2857 7.2857 8.1891 8.1891 8.8182 8.8182 9.6305 9.6305 k = 0.4306 0.2486 0.4309 ( 2524 PWs) bands (ev): -23.7092 -23.7092 -9.0892 -9.0892 -8.3366 -8.3366 -7.5611 -7.5611 -7.4477 -7.4477 0.1456 0.1456 0.9444 0.9444 1.2580 1.2580 7.2865 7.2865 8.1737 8.1737 8.7505 8.7505 9.6124 9.6124 k = 0.4259 0.2459 0.4460 ( 2531 PWs) bands (ev): -23.7092 -23.7092 -9.0808 -9.0808 -8.3413 -8.3413 -7.5642 -7.5642 -7.4542 -7.4542 0.1587 0.1587 0.9505 0.9505 1.2543 1.2543 7.2786 7.2786 8.1700 8.1700 8.6844 8.6844 9.5829 9.5829 k = 0.4213 0.2432 0.4612 ( 2531 PWs) bands (ev): -23.7091 -23.7091 -9.0722 -9.0722 -8.3462 -8.3462 -7.5673 -7.5673 -7.4606 -7.4606 0.1716 0.1716 0.9570 0.9570 1.2509 1.2509 7.2615 7.2615 8.1785 8.1785 8.6206 8.6206 9.5515 9.5515 k = 0.4167 0.2406 0.4763 ( 2535 PWs) bands (ev): -23.7091 -23.7091 -9.0636 -9.0636 -8.3511 -8.3511 -7.5705 -7.5705 -7.4669 -7.4669 0.1843 0.1843 0.9638 0.9638 1.2477 1.2477 7.2359 7.2359 8.1981 8.1981 8.5599 8.5599 9.5190 9.5190 k = 0.4120 0.2379 0.4914 ( 2531 PWs) bands (ev): -23.7090 -23.7090 -9.0550 -9.0550 -8.3560 -8.3560 -7.5738 -7.5738 -7.4731 -7.4731 0.1965 0.1965 0.9708 0.9708 1.2450 1.2450 7.2030 7.2030 8.2263 8.2263 8.5037 8.5037 9.4860 9.4860 k = 0.4074 0.2352 0.5065 ( 2529 PWs) bands (ev): -23.7090 -23.7090 -9.0465 -9.0465 -8.3610 -8.3610 -7.5769 -7.5769 -7.4790 -7.4790 0.2081 0.2081 0.9781 0.9781 1.2428 1.2428 7.1645 7.1645 8.2576 8.2576 8.4559 8.4559 9.4532 9.4532 k = 0.4028 0.2325 0.5217 ( 2531 PWs) bands (ev): -23.7089 -23.7089 -9.0381 -9.0381 -8.3658 -8.3658 -7.5800 -7.5800 -7.4847 -7.4847 0.2191 0.2191 0.9854 0.9854 1.2412 1.2412 7.1219 7.1219 8.2783 8.2783 8.4286 8.4286 9.4217 9.4217 k = 0.3981 0.2299 0.5368 ( 2535 PWs) bands (ev): -23.7089 -23.7089 -9.0299 -9.0299 -8.3706 -8.3706 -7.5830 -7.5830 -7.4902 -7.4902 0.2293 0.2293 0.9927 0.9927 1.2403 1.2403 7.0767 7.0767 8.2678 8.2678 8.4403 8.4403 9.3924 9.3924 k = 0.3935 0.2272 0.5519 ( 2537 PWs) bands (ev): -23.7089 -23.7089 -9.0221 -9.0221 -8.3752 -8.3752 -7.5858 -7.5858 -7.4953 -7.4953 0.2388 0.2388 0.9998 0.9998 1.2404 1.2404 7.0300 7.0300 8.2327 8.2327 8.4825 8.4825 9.3669 9.3669 k = 0.3889 0.2245 0.5670 ( 2537 PWs) bands (ev): -23.7088 -23.7088 -9.0147 -9.0147 -8.3796 -8.3796 -7.5883 -7.5883 -7.5002 -7.5002 0.2473 0.2473 1.0067 1.0067 1.2414 1.2414 6.9828 6.9828 8.1894 8.1894 8.5364 8.5364 9.3467 9.3467 k = 0.3843 0.2219 0.5821 ( 2529 PWs) bands (ev): -23.7088 -23.7088 -9.0078 -9.0078 -8.3836 -8.3836 -7.5905 -7.5905 -7.5048 -7.5048 0.2550 0.2550 1.0133 1.0133 1.2435 1.2435 6.9359 6.9359 8.1441 8.1441 8.5934 8.5934 9.3342 9.3342 k = 0.3796 0.2192 0.5973 ( 2532 PWs) bands (ev): -23.7088 -23.7088 -9.0015 -9.0015 -8.3874 -8.3874 -7.5924 -7.5924 -7.5090 -7.5090 0.2618 0.2618 1.0194 1.0194 1.2467 1.2467 6.8898 6.8898 8.0985 8.0985 8.6491 8.6491 9.3317 9.3317 k = 0.3750 0.2165 0.6124 ( 2522 PWs) bands (ev): -23.7087 -23.7087 -8.9958 -8.9958 -8.3907 -8.3907 -7.5939 -7.5939 -7.5130 -7.5130 0.2677 0.2677 1.0250 1.0250 1.2512 1.2512 6.8450 6.8450 8.0530 8.0530 8.7003 8.7003 9.3418 9.3418 k = 0.6250-0.0722 0.4082 ( 2522 PWs) bands (ev): -23.7087 -23.7087 -8.9958 -8.9958 -8.3907 -8.3907 -7.5939 -7.5939 -7.5130 -7.5130 0.2677 0.2677 1.0250 1.0250 1.2512 1.2512 6.8450 6.8450 8.0530 8.0530 8.7003 8.7003 9.3418 9.3418 k = 0.6172-0.0857 0.4082 ( 2534 PWs) bands (ev): -23.7087 -23.7087 -8.9867 -8.9867 -8.3962 -8.3962 -7.5961 -7.5961 -7.5195 -7.5195 0.2766 0.2766 1.0341 1.0341 1.2605 1.2605 6.7719 6.7719 7.9743 7.9743 8.7824 8.7824 9.3734 9.3734 k = 0.6094-0.0992 0.4082 ( 2526 PWs) bands (ev): -23.7087 -23.7087 -8.9775 -8.9775 -8.4017 -8.4017 -7.5983 -7.5983 -7.5257 -7.5257 0.2849 0.2849 1.0432 1.0432 1.2712 1.2712 6.7013 6.7013 7.8937 7.8937 8.8662 8.8662 9.4090 9.4090 k = 0.6016-0.1128 0.4082 ( 2530 PWs) bands (ev): -23.7087 -23.7087 -8.9683 -8.9683 -8.4073 -8.4073 -7.6004 -7.6004 -7.5319 -7.5319 0.2927 0.2927 1.0523 1.0523 1.2833 1.2833 6.6336 6.6336 7.8135 7.8135 8.9512 8.9512 9.4468 9.4468 k = 0.5938-0.1263 0.4082 ( 2526 PWs) bands (ev): -23.7087 -23.7087 -8.9592 -8.9592 -8.4128 -8.4128 -7.6025 -7.6025 -7.5377 -7.5377 0.2998 0.2998 1.0610 1.0610 1.2966 1.2966 6.5691 6.5691 7.7352 7.7352 9.0371 9.0371 9.4853 9.4853 k = 0.5859-0.1398 0.4082 ( 2526 PWs) bands (ev): -23.7087 -23.7087 -8.9504 -8.9504 -8.4184 -8.4184 -7.6046 -7.6046 -7.5432 -7.5432 0.3063 0.3063 1.0694 1.0694 1.3107 1.3107 6.5082 6.5082 7.6601 7.6601 9.1233 9.1233 9.5234 9.5234 k = 0.5781-0.1534 0.4082 ( 2522 PWs) bands (ev): -23.7087 -23.7087 -8.9417 -8.9417 -8.4238 -8.4238 -7.6065 -7.6065 -7.5484 -7.5484 0.3120 0.3120 1.0773 1.0773 1.3254 1.3254 6.4511 6.4511 7.5893 7.5893 9.2094 9.2094 9.5145 9.5145 k = 0.5703-0.1669 0.4082 ( 2518 PWs) bands (ev): -23.7087 -23.7087 -8.9335 -8.9335 -8.4291 -8.4291 -7.6084 -7.6084 -7.5532 -7.5532 0.3171 0.3171 1.0846 1.0846 1.3403 1.3403 6.3983 6.3983 7.5235 7.5235 9.2945 9.2945 9.4688 9.4688 k = 0.5625-0.1804 0.4082 ( 2518 PWs) bands (ev): -23.7087 -23.7087 -8.9257 -8.9257 -8.4341 -8.4341 -7.6102 -7.6102 -7.5575 -7.5575 0.3216 0.3216 1.0912 1.0912 1.3550 1.3550 6.3498 6.3498 7.4634 7.4634 9.3761 9.3761 9.4293 9.4293 k = 0.5547-0.1940 0.4082 ( 2514 PWs) bands (ev): -23.7087 -23.7087 -8.9186 -8.9186 -8.4388 -8.4388 -7.6119 -7.6119 -7.5613 -7.5613 0.3254 0.3254 1.0972 1.0972 1.3692 1.3692 6.3062 6.3062 7.4095 7.4095 9.3867 9.3867 9.4632 9.4632 k = 0.5469-0.2075 0.4082 ( 2510 PWs) bands (ev): -23.7087 -23.7087 -8.9121 -8.9121 -8.4431 -8.4431 -7.6135 -7.6135 -7.5646 -7.5646 0.3286 0.3286 1.1024 1.1024 1.3824 1.3824 6.2676 6.2676 7.3621 7.3621 9.3556 9.3556 9.5397 9.5397 k = 0.5391-0.2210 0.4082 ( 2514 PWs) bands (ev): -23.7087 -23.7087 -8.9063 -8.9063 -8.4469 -8.4469 -7.6149 -7.6149 -7.5674 -7.5674 0.3313 0.3313 1.1069 1.1069 1.3943 1.3943 6.2344 6.2344 7.3215 7.3215 9.3284 9.3284 9.6119 9.6119 k = 0.5312-0.2345 0.4082 ( 2506 PWs) bands (ev): -23.7087 -23.7087 -8.9015 -8.9015 -8.4501 -8.4501 -7.6160 -7.6160 -7.5697 -7.5697 0.3334 0.3334 1.1106 1.1106 1.4045 1.4045 6.2067 6.2067 7.2881 7.2881 9.3058 9.3058 9.6768 9.6768 k = 0.5234-0.2481 0.4082 ( 2506 PWs) bands (ev): -23.7087 -23.7087 -8.8976 -8.8976 -8.4527 -8.4527 -7.6170 -7.6170 -7.5715 -7.5715 0.3350 0.3350 1.1135 1.1135 1.4128 1.4128 6.1850 6.1850 7.2619 7.2619 9.2882 9.2882 9.7310 9.7310 k = 0.5156-0.2616 0.4082 ( 2498 PWs) bands (ev): -23.7086 -23.7086 -8.8948 -8.8948 -8.4547 -8.4547 -7.6177 -7.6177 -7.5728 -7.5728 0.3361 0.3361 1.1156 1.1156 1.4189 1.4189 6.1693 6.1693 7.2431 7.2431 9.2755 9.2755 9.7522 9.7522 k = 0.5078-0.2751 0.4082 ( 2498 PWs) bands (ev): -23.7086 -23.7086 -8.8931 -8.8931 -8.4558 -8.4558 -7.6181 -7.6181 -7.5735 -7.5735 0.3368 0.3368 1.1168 1.1168 1.4227 1.4227 6.1598 6.1598 7.2318 7.2318 9.2679 9.2679 9.7590 9.7590 k = 0.5000-0.2887 0.4082 ( 2498 PWs) bands (ev): -23.7086 -23.7086 -8.8925 -8.8925 -8.4562 -8.4562 -7.6183 -7.6183 -7.5738 -7.5738 0.3370 0.3370 1.1172 1.1172 1.4239 1.4239 6.1567 6.1567 7.2281 7.2281 9.2654 9.2654 9.7613 9.7613 Writing output data file RbI.save init_run : 0.19s CPU 0.33s WALL ( 1 calls) electrons : 50.10s CPU 51.10s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.02s WALL ( 1 calls) potinit : 0.02s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 50.10s CPU 51.10s WALL ( 1 calls) v_of_rho : 0.01s 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 : 0.04s CPU 0.06s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 292 calls) cegterg : 46.20s CPU 46.94s WALL ( 378 calls) Called by sum_band: Called by *egterg: h_psi : 28.06s CPU 28.63s WALL ( 6631 calls) s_psi : 0.81s CPU 0.86s WALL ( 6631 calls) g_psi : 0.04s CPU 0.06s WALL ( 5961 calls) cdiaghg : 16.88s CPU 17.04s WALL ( 6253 calls) cegterg:over : 1.14s CPU 1.12s WALL ( 5961 calls) cegterg:upda : 0.83s CPU 0.92s WALL ( 5961 calls) cegterg:last : 0.48s CPU 0.51s WALL ( 1108 calls) cdiaghg:chol : 0.94s CPU 0.88s WALL ( 6253 calls) cdiaghg:inve : 0.30s CPU 0.27s WALL ( 6253 calls) cdiaghg:para : 1.15s CPU 1.14s WALL ( 12506 calls) Called by h_psi: h_psi:vloc : 26.24s CPU 26.70s WALL ( 6631 calls) h_psi:vnl : 1.77s CPU 1.90s WALL ( 6631 calls) add_vuspsi : 1.02s CPU 1.07s WALL ( 6631 calls) General routines calbec : 0.74s CPU 0.82s WALL ( 6631 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 24.54s CPU 25.00s WALL ( 318348 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.09s CPU 0.10s WALL ( 584 calls) Parallel routines fft_scatter : 8.76s CPU 9.18s WALL ( 318371 calls) PWSCF : 0m56.81s CPU 1m 9.96s WALL This run was terminated on: 11:19:34 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=