Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:12:27 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: ./Sb.save/ file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 32 14 4 1124 323 58 Max 33 15 5 1131 341 62 Sum 1175 531 169 40555 12087 2149 bravais-lattice index = 14 lattice parameter (alat) = 7.6345 a.u. unit-cell volume = 638.1252 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 1 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 27.0000 Ry charge density cutoff = 242.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.634493 celldm(2)= 1.044554 celldm(3)= 1.376238 celldm(4)= 0.069756 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.044554 0.000000 ) a(3) = ( 0.000000 0.096001 1.372885 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.957346 -0.066944 ) b(3) = ( 0.000000 0.000000 0.728393 ) PseudoPot. # 1 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 Sb 5.00 121.76000 Sb( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) 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 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 318 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031447 k( 2) = ( 0.0000000 0.0000000 0.0125585), wk = 0.0031447 k( 3) = ( 0.0000000 0.0000000 0.0251170), wk = 0.0031447 k( 4) = ( 0.0000000 0.0000000 0.0376755), wk = 0.0031447 k( 5) = ( 0.0000000 0.0000000 0.0502340), wk = 0.0031447 k( 6) = ( 0.0000000 0.0000000 0.0627925), wk = 0.0031447 k( 7) = ( 0.0000000 0.0000000 0.0753510), wk = 0.0031447 k( 8) = ( 0.0000000 0.0000000 0.0879095), wk = 0.0031447 k( 9) = ( 0.0000000 0.0000000 0.1004680), wk = 0.0031447 k( 10) = ( 0.0000000 0.0000000 0.1130265), wk = 0.0031447 k( 11) = ( 0.0000000 0.0000000 0.1255850), wk = 0.0031447 k( 12) = ( 0.0000000 0.0000000 0.1381435), wk = 0.0031447 k( 13) = ( 0.0000000 0.0000000 0.1507020), wk = 0.0031447 k( 14) = ( 0.0000000 0.0000000 0.1632605), wk = 0.0031447 k( 15) = ( 0.0000000 0.0000000 0.1758190), wk = 0.0031447 k( 16) = ( 0.0000000 0.0000000 0.1883775), wk = 0.0031447 k( 17) = ( 0.0000000 0.0000000 0.2009360), wk = 0.0031447 k( 18) = ( 0.0000000 0.0000000 0.2134945), wk = 0.0031447 k( 19) = ( 0.0000000 0.0000000 0.2260530), wk = 0.0031447 k( 20) = ( 0.0000000 0.0000000 0.2386115), wk = 0.0031447 k( 21) = ( 0.0000000 0.0000000 0.2511700), wk = 0.0031447 k( 22) = ( 0.0000000 0.0000000 0.2637285), wk = 0.0031447 k( 23) = ( 0.0000000 0.0000000 0.2762870), wk = 0.0031447 k( 24) = ( 0.0000000 0.0000000 0.2888455), wk = 0.0031447 k( 25) = ( 0.0000000 0.0000000 0.3014040), wk = 0.0031447 k( 26) = ( 0.0000000 0.0000000 0.3139625), wk = 0.0031447 k( 27) = ( 0.0000000 0.0000000 0.3265210), wk = 0.0031447 k( 28) = ( 0.0000000 0.0000000 0.3390795), wk = 0.0031447 k( 29) = ( 0.0000000 0.0000000 0.3516380), wk = 0.0031447 k( 30) = ( 0.0000000 0.0000000 0.3641965), wk = 0.0031447 k( 31) = ( 0.0000000 0.0000000 0.3641965), wk = 0.0031447 k( 32) = ( 0.0000000 0.0126541 0.3641965), wk = 0.0031447 k( 33) = ( 0.0000000 0.0253081 0.3641965), wk = 0.0031447 k( 34) = ( 0.0000000 0.0379622 0.3641965), wk = 0.0031447 k( 35) = ( 0.0000000 0.0506163 0.3641965), wk = 0.0031447 k( 36) = ( 0.0000000 0.0632703 0.3641965), wk = 0.0031447 k( 37) = ( 0.0000000 0.0759244 0.3641965), wk = 0.0031447 k( 38) = ( 0.0000000 0.0885785 0.3641965), wk = 0.0031447 k( 39) = ( 0.0000000 0.1012325 0.3641965), wk = 0.0031447 k( 40) = ( 0.0000000 0.1138866 0.3641965), wk = 0.0031447 k( 41) = ( 0.0000000 0.1265407 0.3641965), wk = 0.0031447 k( 42) = ( 0.0000000 0.1391948 0.3641965), wk = 0.0031447 k( 43) = ( 0.0000000 0.1518488 0.3641965), wk = 0.0031447 k( 44) = ( 0.0000000 0.1645029 0.3641965), wk = 0.0031447 k( 45) = ( 0.0000000 0.1771570 0.3641965), wk = 0.0031447 k( 46) = ( 0.0000000 0.1898110 0.3641965), wk = 0.0031447 k( 47) = ( 0.0000000 0.2024651 0.3641965), wk = 0.0031447 k( 48) = ( 0.0000000 0.2151192 0.3641965), wk = 0.0031447 k( 49) = ( 0.0000000 0.2277732 0.3641965), wk = 0.0031447 k( 50) = ( 0.0000000 0.2404273 0.3641965), wk = 0.0031447 k( 51) = ( 0.0000000 0.2530814 0.3641965), wk = 0.0031447 k( 52) = ( 0.0000000 0.2657354 0.3641965), wk = 0.0031447 k( 53) = ( 0.0000000 0.2783895 0.3641965), wk = 0.0031447 k( 54) = ( 0.0000000 0.2910436 0.3641965), wk = 0.0031447 k( 55) = ( 0.0000000 0.3036977 0.3641965), wk = 0.0031447 k( 56) = ( 0.0000000 0.3163517 0.3641965), wk = 0.0031447 k( 57) = ( 0.0000000 0.3290058 0.3641965), wk = 0.0031447 k( 58) = ( 0.0000000 0.3416599 0.3641965), wk = 0.0031447 k( 59) = ( 0.0000000 0.3543139 0.3641965), wk = 0.0031447 k( 60) = ( 0.0000000 0.3669680 0.3641965), wk = 0.0031447 k( 61) = ( 0.0000000 0.3796221 0.3641965), wk = 0.0031447 k( 62) = ( 0.0000000 0.3922761 0.3641965), wk = 0.0031447 k( 63) = ( 0.0000000 0.4049302 0.3641965), wk = 0.0031447 k( 64) = ( 0.0000000 0.4175843 0.3641965), wk = 0.0031447 k( 65) = ( 0.0000000 0.4302383 0.3641965), wk = 0.0031447 k( 66) = ( 0.0000000 0.4428924 0.3641965), wk = 0.0031447 k( 67) = ( 0.0000000 0.4555465 0.3641965), wk = 0.0031447 k( 68) = ( 0.0000000 0.4555465 0.3641965), wk = 0.0031447 k( 69) = ( 0.0000000 0.4613281 0.3558285), wk = 0.0031447 k( 70) = ( 0.0000000 0.4671097 0.3474605), wk = 0.0031447 k( 71) = ( 0.0000000 0.4728914 0.3390925), wk = 0.0031447 k( 72) = ( 0.0000000 0.4786730 0.3307244), wk = 0.0031447 k( 73) = ( 0.0000000 0.4786730 0.3307244), wk = 0.0031447 k( 74) = ( 0.0128205 0.4786730 0.3307244), wk = 0.0031447 k( 75) = ( 0.0256410 0.4786730 0.3307244), wk = 0.0031447 k( 76) = ( 0.0384615 0.4786730 0.3307244), wk = 0.0031447 k( 77) = ( 0.0512821 0.4786730 0.3307244), wk = 0.0031447 k( 78) = ( 0.0641026 0.4786730 0.3307244), wk = 0.0031447 k( 79) = ( 0.0769231 0.4786730 0.3307244), wk = 0.0031447 k( 80) = ( 0.0897436 0.4786730 0.3307244), wk = 0.0031447 k( 81) = ( 0.1025641 0.4786730 0.3307244), wk = 0.0031447 k( 82) = ( 0.1153846 0.4786730 0.3307244), wk = 0.0031447 k( 83) = ( 0.1282051 0.4786730 0.3307244), wk = 0.0031447 k( 84) = ( 0.1410256 0.4786730 0.3307244), wk = 0.0031447 k( 85) = ( 0.1538461 0.4786730 0.3307244), wk = 0.0031447 k( 86) = ( 0.1666667 0.4786730 0.3307244), wk = 0.0031447 k( 87) = ( 0.1794872 0.4786730 0.3307244), wk = 0.0031447 k( 88) = ( 0.1923077 0.4786730 0.3307244), wk = 0.0031447 k( 89) = ( 0.2051282 0.4786730 0.3307244), wk = 0.0031447 k( 90) = ( 0.2179487 0.4786730 0.3307244), wk = 0.0031447 k( 91) = ( 0.2307692 0.4786730 0.3307244), wk = 0.0031447 k( 92) = ( 0.2435897 0.4786730 0.3307244), wk = 0.0031447 k( 93) = ( 0.2564103 0.4786730 0.3307244), wk = 0.0031447 k( 94) = ( 0.2692308 0.4786730 0.3307244), wk = 0.0031447 k( 95) = ( 0.2820513 0.4786730 0.3307244), wk = 0.0031447 k( 96) = ( 0.2948718 0.4786730 0.3307244), wk = 0.0031447 k( 97) = ( 0.3076923 0.4786730 0.3307244), wk = 0.0031447 k( 98) = ( 0.3205128 0.4786730 0.3307244), wk = 0.0031447 k( 99) = ( 0.3333333 0.4786730 0.3307244), wk = 0.0031447 k( 100) = ( 0.3461538 0.4786730 0.3307244), wk = 0.0031447 k( 101) = ( 0.3589744 0.4786730 0.3307244), wk = 0.0031447 k( 102) = ( 0.3717949 0.4786730 0.3307244), wk = 0.0031447 k( 103) = ( 0.3846154 0.4786730 0.3307244), wk = 0.0031447 k( 104) = ( 0.3974359 0.4786730 0.3307244), wk = 0.0031447 k( 105) = ( 0.4102564 0.4786730 0.3307244), wk = 0.0031447 k( 106) = ( 0.4230769 0.4786730 0.3307244), wk = 0.0031447 k( 107) = ( 0.4358974 0.4786730 0.3307244), wk = 0.0031447 k( 108) = ( 0.4487179 0.4786730 0.3307244), wk = 0.0031447 k( 109) = ( 0.4615385 0.4786730 0.3307244), wk = 0.0031447 k( 110) = ( 0.4743590 0.4786730 0.3307244), wk = 0.0031447 k( 111) = ( 0.4871795 0.4786730 0.3307244), wk = 0.0031447 k( 112) = ( 0.5000000 0.4786730 0.3307244), wk = 0.0031447 k( 113) = ( 0.5000000 0.4786730 0.3307244), wk = 0.0031447 k( 114) = ( 0.5000000 0.4844546 0.3223564), wk = 0.0031447 k( 115) = ( 0.5000000 0.4902362 0.3139884), wk = 0.0031447 k( 116) = ( 0.5000000 0.4960179 0.3056204), wk = 0.0031447 k( 117) = ( 0.5000000 0.5017995 0.2972524), wk = 0.0031447 k( 118) = ( 0.5000000 0.5017995 0.2972524), wk = 0.0031447 k( 119) = ( 0.5000000 0.5009100 0.2845322), wk = 0.0031447 k( 120) = ( 0.5000000 0.5000205 0.2718120), wk = 0.0031447 k( 121) = ( 0.5000000 0.4991310 0.2590919), wk = 0.0031447 k( 122) = ( 0.5000000 0.4982416 0.2463717), wk = 0.0031447 k( 123) = ( 0.5000000 0.4973521 0.2336515), wk = 0.0031447 k( 124) = ( 0.5000000 0.4964626 0.2209313), wk = 0.0031447 k( 125) = ( 0.5000000 0.4955731 0.2082112), wk = 0.0031447 k( 126) = ( 0.5000000 0.4946836 0.1954910), wk = 0.0031447 k( 127) = ( 0.5000000 0.4937942 0.1827708), wk = 0.0031447 k( 128) = ( 0.5000000 0.4929047 0.1700507), wk = 0.0031447 k( 129) = ( 0.5000000 0.4920152 0.1573305), wk = 0.0031447 k( 130) = ( 0.5000000 0.4911257 0.1446103), wk = 0.0031447 k( 131) = ( 0.5000000 0.4902362 0.1318901), wk = 0.0031447 k( 132) = ( 0.5000000 0.4893468 0.1191700), wk = 0.0031447 k( 133) = ( 0.5000000 0.4884573 0.1064498), wk = 0.0031447 k( 134) = ( 0.5000000 0.4875678 0.0937296), wk = 0.0031447 k( 135) = ( 0.5000000 0.4866783 0.0810095), wk = 0.0031447 k( 136) = ( 0.5000000 0.4857888 0.0682893), wk = 0.0031447 k( 137) = ( 0.5000000 0.4848994 0.0555691), wk = 0.0031447 k( 138) = ( 0.5000000 0.4840099 0.0428489), wk = 0.0031447 k( 139) = ( 0.5000000 0.4831204 0.0301288), wk = 0.0031447 k( 140) = ( 0.5000000 0.4822309 0.0174086), wk = 0.0031447 k( 141) = ( 0.5000000 0.4813414 0.0046884), wk = 0.0031447 k( 142) = ( 0.5000000 0.4804519 -0.0080317), wk = 0.0031447 k( 143) = ( 0.5000000 0.4795625 -0.0207519), wk = 0.0031447 k( 144) = ( 0.5000000 0.4786730 -0.0334721), wk = 0.0031447 k( 145) = ( 0.5000000 0.4786730 -0.0334721), wk = 0.0031447 k( 146) = ( 0.4871795 0.4786730 -0.0334721), wk = 0.0031447 k( 147) = ( 0.4743590 0.4786730 -0.0334721), wk = 0.0031447 k( 148) = ( 0.4615385 0.4786730 -0.0334721), wk = 0.0031447 k( 149) = ( 0.4487179 0.4786730 -0.0334721), wk = 0.0031447 k( 150) = ( 0.4358974 0.4786730 -0.0334721), wk = 0.0031447 k( 151) = ( 0.4230769 0.4786730 -0.0334721), wk = 0.0031447 k( 152) = ( 0.4102564 0.4786730 -0.0334721), wk = 0.0031447 k( 153) = ( 0.3974359 0.4786730 -0.0334721), wk = 0.0031447 k( 154) = ( 0.3846154 0.4786730 -0.0334721), wk = 0.0031447 k( 155) = ( 0.3717949 0.4786730 -0.0334721), wk = 0.0031447 k( 156) = ( 0.3589744 0.4786730 -0.0334721), wk = 0.0031447 k( 157) = ( 0.3461538 0.4786730 -0.0334721), wk = 0.0031447 k( 158) = ( 0.3333333 0.4786730 -0.0334721), wk = 0.0031447 k( 159) = ( 0.3205128 0.4786730 -0.0334721), wk = 0.0031447 k( 160) = ( 0.3076923 0.4786730 -0.0334721), wk = 0.0031447 k( 161) = ( 0.2948718 0.4786730 -0.0334721), wk = 0.0031447 k( 162) = ( 0.2820513 0.4786730 -0.0334721), wk = 0.0031447 k( 163) = ( 0.2692308 0.4786730 -0.0334721), wk = 0.0031447 k( 164) = ( 0.2564103 0.4786730 -0.0334721), wk = 0.0031447 k( 165) = ( 0.2435897 0.4786730 -0.0334721), wk = 0.0031447 k( 166) = ( 0.2307692 0.4786730 -0.0334721), wk = 0.0031447 k( 167) = ( 0.2179487 0.4786730 -0.0334721), wk = 0.0031447 k( 168) = ( 0.2051282 0.4786730 -0.0334721), wk = 0.0031447 k( 169) = ( 0.1923077 0.4786730 -0.0334721), wk = 0.0031447 k( 170) = ( 0.1794872 0.4786730 -0.0334721), wk = 0.0031447 k( 171) = ( 0.1666667 0.4786730 -0.0334721), wk = 0.0031447 k( 172) = ( 0.1538461 0.4786730 -0.0334721), wk = 0.0031447 k( 173) = ( 0.1410256 0.4786730 -0.0334721), wk = 0.0031447 k( 174) = ( 0.1282051 0.4786730 -0.0334721), wk = 0.0031447 k( 175) = ( 0.1153846 0.4786730 -0.0334721), wk = 0.0031447 k( 176) = ( 0.1025641 0.4786730 -0.0334721), wk = 0.0031447 k( 177) = ( 0.0897436 0.4786730 -0.0334721), wk = 0.0031447 k( 178) = ( 0.0769231 0.4786730 -0.0334721), wk = 0.0031447 k( 179) = ( 0.0641026 0.4786730 -0.0334721), wk = 0.0031447 k( 180) = ( 0.0512821 0.4786730 -0.0334721), wk = 0.0031447 k( 181) = ( 0.0384615 0.4786730 -0.0334721), wk = 0.0031447 k( 182) = ( 0.0256410 0.4786730 -0.0334721), wk = 0.0031447 k( 183) = ( 0.0128205 0.4786730 -0.0334721), wk = 0.0031447 k( 184) = ( 0.0000000 0.4786730 -0.0334721), wk = 0.0031447 k( 185) = ( 0.0000000 0.4786730 -0.0334721), wk = 0.0031447 k( 186) = ( 0.0000000 0.4795625 -0.0207519), wk = 0.0031447 k( 187) = ( 0.0000000 0.4804519 -0.0080317), wk = 0.0031447 k( 188) = ( 0.0000000 0.4813414 0.0046884), wk = 0.0031447 k( 189) = ( 0.0000000 0.4822309 0.0174086), wk = 0.0031447 k( 190) = ( 0.0000000 0.4831204 0.0301288), wk = 0.0031447 k( 191) = ( 0.0000000 0.4840099 0.0428489), wk = 0.0031447 k( 192) = ( 0.0000000 0.4848994 0.0555691), wk = 0.0031447 k( 193) = ( 0.0000000 0.4857888 0.0682893), wk = 0.0031447 k( 194) = ( 0.0000000 0.4866783 0.0810095), wk = 0.0031447 k( 195) = ( 0.0000000 0.4875678 0.0937296), wk = 0.0031447 k( 196) = ( 0.0000000 0.4884573 0.1064498), wk = 0.0031447 k( 197) = ( 0.0000000 0.4893468 0.1191700), wk = 0.0031447 k( 198) = ( 0.0000000 0.4902362 0.1318901), wk = 0.0031447 k( 199) = ( 0.0000000 0.4911257 0.1446103), wk = 0.0031447 k( 200) = ( 0.0000000 0.4920152 0.1573305), wk = 0.0031447 k( 201) = ( 0.0000000 0.4929047 0.1700507), wk = 0.0031447 k( 202) = ( 0.0000000 0.4937942 0.1827708), wk = 0.0031447 k( 203) = ( 0.0000000 0.4946836 0.1954910), wk = 0.0031447 k( 204) = ( 0.0000000 0.4955731 0.2082112), wk = 0.0031447 k( 205) = ( 0.0000000 0.4964626 0.2209313), wk = 0.0031447 k( 206) = ( 0.0000000 0.4973521 0.2336515), wk = 0.0031447 k( 207) = ( 0.0000000 0.4982416 0.2463717), wk = 0.0031447 k( 208) = ( 0.0000000 0.4991310 0.2590919), wk = 0.0031447 k( 209) = ( 0.0000000 0.5000205 0.2718120), wk = 0.0031447 k( 210) = ( 0.0000000 0.5009100 0.2845322), wk = 0.0031447 k( 211) = ( 0.0000000 0.5017995 0.2972524), wk = 0.0031447 k( 212) = ( 0.5000000 0.4555465 0.3641965), wk = 0.0031447 k( 213) = ( 0.5000000 0.4428924 0.3641965), wk = 0.0031447 k( 214) = ( 0.5000000 0.4302383 0.3641965), wk = 0.0031447 k( 215) = ( 0.5000000 0.4175843 0.3641965), wk = 0.0031447 k( 216) = ( 0.5000000 0.4049302 0.3641965), wk = 0.0031447 k( 217) = ( 0.5000000 0.3922761 0.3641965), wk = 0.0031447 k( 218) = ( 0.5000000 0.3796221 0.3641965), wk = 0.0031447 k( 219) = ( 0.5000000 0.3669680 0.3641965), wk = 0.0031447 k( 220) = ( 0.5000000 0.3543139 0.3641965), wk = 0.0031447 k( 221) = ( 0.5000000 0.3416599 0.3641965), wk = 0.0031447 k( 222) = ( 0.5000000 0.3290058 0.3641965), wk = 0.0031447 k( 223) = ( 0.5000000 0.3163517 0.3641965), wk = 0.0031447 k( 224) = ( 0.5000000 0.3036977 0.3641965), wk = 0.0031447 k( 225) = ( 0.5000000 0.2910436 0.3641965), wk = 0.0031447 k( 226) = ( 0.5000000 0.2783895 0.3641965), wk = 0.0031447 k( 227) = ( 0.5000000 0.2657354 0.3641965), wk = 0.0031447 k( 228) = ( 0.5000000 0.2530814 0.3641965), wk = 0.0031447 k( 229) = ( 0.5000000 0.2404273 0.3641965), wk = 0.0031447 k( 230) = ( 0.5000000 0.2277732 0.3641965), wk = 0.0031447 k( 231) = ( 0.5000000 0.2151192 0.3641965), wk = 0.0031447 k( 232) = ( 0.5000000 0.2024651 0.3641965), wk = 0.0031447 k( 233) = ( 0.5000000 0.1898110 0.3641965), wk = 0.0031447 k( 234) = ( 0.5000000 0.1771570 0.3641965), wk = 0.0031447 k( 235) = ( 0.5000000 0.1645029 0.3641965), wk = 0.0031447 k( 236) = ( 0.5000000 0.1518488 0.3641965), wk = 0.0031447 k( 237) = ( 0.5000000 0.1391948 0.3641965), wk = 0.0031447 k( 238) = ( 0.5000000 0.1265407 0.3641965), wk = 0.0031447 k( 239) = ( 0.5000000 0.1138866 0.3641965), wk = 0.0031447 k( 240) = ( 0.5000000 0.1012325 0.3641965), wk = 0.0031447 k( 241) = ( 0.5000000 0.0885785 0.3641965), wk = 0.0031447 k( 242) = ( 0.5000000 0.0759244 0.3641965), wk = 0.0031447 k( 243) = ( 0.5000000 0.0632703 0.3641965), wk = 0.0031447 k( 244) = ( 0.5000000 0.0506163 0.3641965), wk = 0.0031447 k( 245) = ( 0.5000000 0.0379622 0.3641965), wk = 0.0031447 k( 246) = ( 0.5000000 0.0253081 0.3641965), wk = 0.0031447 k( 247) = ( 0.5000000 0.0126541 0.3641965), wk = 0.0031447 k( 248) = ( 0.5000000 -0.0000000 0.3641965), wk = 0.0031447 k( 249) = ( 0.5000000 -0.0000000 0.3641965), wk = 0.0031447 k( 250) = ( 0.5000000 -0.0000000 0.3516380), wk = 0.0031447 k( 251) = ( 0.5000000 -0.0000000 0.3390795), wk = 0.0031447 k( 252) = ( 0.5000000 -0.0000000 0.3265210), wk = 0.0031447 k( 253) = ( 0.5000000 -0.0000000 0.3139625), wk = 0.0031447 k( 254) = ( 0.5000000 -0.0000000 0.3014040), wk = 0.0031447 k( 255) = ( 0.5000000 -0.0000000 0.2888455), wk = 0.0031447 k( 256) = ( 0.5000000 -0.0000000 0.2762870), wk = 0.0031447 k( 257) = ( 0.5000000 -0.0000000 0.2637285), wk = 0.0031447 k( 258) = ( 0.5000000 -0.0000000 0.2511700), wk = 0.0031447 k( 259) = ( 0.5000000 -0.0000000 0.2386115), wk = 0.0031447 k( 260) = ( 0.5000000 -0.0000000 0.2260530), wk = 0.0031447 k( 261) = ( 0.5000000 -0.0000000 0.2134945), wk = 0.0031447 k( 262) = ( 0.5000000 -0.0000000 0.2009360), wk = 0.0031447 k( 263) = ( 0.5000000 -0.0000000 0.1883775), wk = 0.0031447 k( 264) = ( 0.5000000 -0.0000000 0.1758190), wk = 0.0031447 k( 265) = ( 0.5000000 -0.0000000 0.1632605), wk = 0.0031447 k( 266) = ( 0.5000000 -0.0000000 0.1507020), wk = 0.0031447 k( 267) = ( 0.5000000 -0.0000000 0.1381435), wk = 0.0031447 k( 268) = ( 0.5000000 -0.0000000 0.1255850), wk = 0.0031447 k( 269) = ( 0.5000000 -0.0000000 0.1130265), wk = 0.0031447 k( 270) = ( 0.5000000 -0.0000000 0.1004680), wk = 0.0031447 k( 271) = ( 0.5000000 -0.0000000 0.0879095), wk = 0.0031447 k( 272) = ( 0.5000000 -0.0000000 0.0753510), wk = 0.0031447 k( 273) = ( 0.5000000 -0.0000000 0.0627925), wk = 0.0031447 k( 274) = ( 0.5000000 -0.0000000 0.0502340), wk = 0.0031447 k( 275) = ( 0.5000000 -0.0000000 0.0376755), wk = 0.0031447 k( 276) = ( 0.5000000 -0.0000000 0.0251170), wk = 0.0031447 k( 277) = ( 0.5000000 -0.0000000 0.0125585), wk = 0.0031447 k( 278) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0031447 k( 279) = ( 0.0000000 0.0000000 0.3641965), wk = 0.0031447 k( 280) = ( 0.0128205 -0.0000000 0.3641965), wk = 0.0031447 k( 281) = ( 0.0256410 -0.0000000 0.3641965), wk = 0.0031447 k( 282) = ( 0.0384615 -0.0000000 0.3641965), wk = 0.0031447 k( 283) = ( 0.0512821 -0.0000000 0.3641965), wk = 0.0031447 k( 284) = ( 0.0641026 -0.0000000 0.3641965), wk = 0.0031447 k( 285) = ( 0.0769231 -0.0000000 0.3641965), wk = 0.0031447 k( 286) = ( 0.0897436 -0.0000000 0.3641965), wk = 0.0031447 k( 287) = ( 0.1025641 -0.0000000 0.3641965), wk = 0.0031447 k( 288) = ( 0.1153846 -0.0000000 0.3641965), wk = 0.0031447 k( 289) = ( 0.1282051 -0.0000000 0.3641965), wk = 0.0031447 k( 290) = ( 0.1410256 -0.0000000 0.3641965), wk = 0.0031447 k( 291) = ( 0.1538461 -0.0000000 0.3641965), wk = 0.0031447 k( 292) = ( 0.1666667 -0.0000000 0.3641965), wk = 0.0031447 k( 293) = ( 0.1794872 -0.0000000 0.3641965), wk = 0.0031447 k( 294) = ( 0.1923077 -0.0000000 0.3641965), wk = 0.0031447 k( 295) = ( 0.2051282 -0.0000000 0.3641965), wk = 0.0031447 k( 296) = ( 0.2179487 -0.0000000 0.3641965), wk = 0.0031447 k( 297) = ( 0.2307692 -0.0000000 0.3641965), wk = 0.0031447 k( 298) = ( 0.2435897 -0.0000000 0.3641965), wk = 0.0031447 k( 299) = ( 0.2564103 -0.0000000 0.3641965), wk = 0.0031447 k( 300) = ( 0.2692308 -0.0000000 0.3641965), wk = 0.0031447 k( 301) = ( 0.2820513 -0.0000000 0.3641965), wk = 0.0031447 k( 302) = ( 0.2948718 -0.0000000 0.3641965), wk = 0.0031447 k( 303) = ( 0.3076923 -0.0000000 0.3641965), wk = 0.0031447 k( 304) = ( 0.3205128 -0.0000000 0.3641965), wk = 0.0031447 k( 305) = ( 0.3333333 -0.0000000 0.3641965), wk = 0.0031447 k( 306) = ( 0.3461538 -0.0000000 0.3641965), wk = 0.0031447 k( 307) = ( 0.3589744 -0.0000000 0.3641965), wk = 0.0031447 k( 308) = ( 0.3717949 -0.0000000 0.3641965), wk = 0.0031447 k( 309) = ( 0.3846154 -0.0000000 0.3641965), wk = 0.0031447 k( 310) = ( 0.3974359 -0.0000000 0.3641965), wk = 0.0031447 k( 311) = ( 0.4102564 -0.0000000 0.3641965), wk = 0.0031447 k( 312) = ( 0.4230769 -0.0000000 0.3641965), wk = 0.0031447 k( 313) = ( 0.4358974 -0.0000000 0.3641965), wk = 0.0031447 k( 314) = ( 0.4487179 -0.0000000 0.3641965), wk = 0.0031447 k( 315) = ( 0.4615385 -0.0000000 0.3641965), wk = 0.0031447 k( 316) = ( 0.4743590 -0.0000000 0.3641965), wk = 0.0031447 k( 317) = ( 0.4871795 -0.0000000 0.3641965), wk = 0.0031447 k( 318) = ( 0.5000000 -0.0000000 0.3641965), wk = 0.0031447 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031447 k( 2) = ( 0.0000000 0.0000000 0.0172414), wk = 0.0031447 k( 3) = ( 0.0000000 0.0000000 0.0344828), wk = 0.0031447 k( 4) = ( 0.0000000 0.0000000 0.0517241), wk = 0.0031447 k( 5) = ( 0.0000000 0.0000000 0.0689655), wk = 0.0031447 k( 6) = ( 0.0000000 0.0000000 0.0862069), wk = 0.0031447 k( 7) = ( 0.0000000 0.0000000 0.1034483), wk = 0.0031447 k( 8) = ( 0.0000000 0.0000000 0.1206897), wk = 0.0031447 k( 9) = ( 0.0000000 0.0000000 0.1379310), wk = 0.0031447 k( 10) = ( 0.0000000 0.0000000 0.1551724), wk = 0.0031447 k( 11) = ( 0.0000000 0.0000000 0.1724138), wk = 0.0031447 k( 12) = ( 0.0000000 0.0000000 0.1896552), wk = 0.0031447 k( 13) = ( 0.0000000 0.0000000 0.2068966), wk = 0.0031447 k( 14) = ( 0.0000000 0.0000000 0.2241379), wk = 0.0031447 k( 15) = ( 0.0000000 0.0000000 0.2413793), wk = 0.0031447 k( 16) = ( 0.0000000 0.0000000 0.2586207), wk = 0.0031447 k( 17) = ( 0.0000000 0.0000000 0.2758621), wk = 0.0031447 k( 18) = ( 0.0000000 0.0000000 0.2931035), wk = 0.0031447 k( 19) = ( 0.0000000 0.0000000 0.3103448), wk = 0.0031447 k( 20) = ( 0.0000000 0.0000000 0.3275862), wk = 0.0031447 k( 21) = ( 0.0000000 0.0000000 0.3448276), wk = 0.0031447 k( 22) = ( 0.0000000 0.0000000 0.3620690), wk = 0.0031447 k( 23) = ( 0.0000000 0.0000000 0.3793103), wk = 0.0031447 k( 24) = ( 0.0000000 0.0000000 0.3965517), wk = 0.0031447 k( 25) = ( 0.0000000 0.0000000 0.4137931), wk = 0.0031447 k( 26) = ( 0.0000000 0.0000000 0.4310345), wk = 0.0031447 k( 27) = ( 0.0000000 0.0000000 0.4482759), wk = 0.0031447 k( 28) = ( 0.0000000 0.0000000 0.4655172), wk = 0.0031447 k( 29) = ( 0.0000000 0.0000000 0.4827586), wk = 0.0031447 k( 30) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0031447 k( 31) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0031447 k( 32) = ( 0.0000000 0.0132179 0.5012148), wk = 0.0031447 k( 33) = ( 0.0000000 0.0264357 0.5024296), wk = 0.0031447 k( 34) = ( 0.0000000 0.0396536 0.5036444), wk = 0.0031447 k( 35) = ( 0.0000000 0.0528715 0.5048592), wk = 0.0031447 k( 36) = ( 0.0000000 0.0660893 0.5060741), wk = 0.0031447 k( 37) = ( 0.0000000 0.0793072 0.5072889), wk = 0.0031447 k( 38) = ( 0.0000000 0.0925250 0.5085037), wk = 0.0031447 k( 39) = ( 0.0000000 0.1057429 0.5097185), wk = 0.0031447 k( 40) = ( 0.0000000 0.1189608 0.5109333), wk = 0.0031447 k( 41) = ( 0.0000000 0.1321786 0.5121481), wk = 0.0031447 k( 42) = ( 0.0000000 0.1453965 0.5133629), wk = 0.0031447 k( 43) = ( 0.0000000 0.1586144 0.5145777), wk = 0.0031447 k( 44) = ( 0.0000000 0.1718322 0.5157925), wk = 0.0031447 k( 45) = ( 0.0000000 0.1850501 0.5170073), wk = 0.0031447 k( 46) = ( 0.0000000 0.1982680 0.5182221), wk = 0.0031447 k( 47) = ( 0.0000000 0.2114858 0.5194370), wk = 0.0031447 k( 48) = ( 0.0000000 0.2247037 0.5206518), wk = 0.0031447 k( 49) = ( 0.0000000 0.2379216 0.5218666), wk = 0.0031447 k( 50) = ( 0.0000000 0.2511394 0.5230814), wk = 0.0031447 k( 51) = ( 0.0000000 0.2643573 0.5242962), wk = 0.0031447 k( 52) = ( 0.0000000 0.2775751 0.5255110), wk = 0.0031447 k( 53) = ( 0.0000000 0.2907930 0.5267258), wk = 0.0031447 k( 54) = ( 0.0000000 0.3040109 0.5279406), wk = 0.0031447 k( 55) = ( 0.0000000 0.3172287 0.5291554), wk = 0.0031447 k( 56) = ( 0.0000000 0.3304466 0.5303702), wk = 0.0031447 k( 57) = ( 0.0000000 0.3436645 0.5315850), wk = 0.0031447 k( 58) = ( 0.0000000 0.3568823 0.5327999), wk = 0.0031447 k( 59) = ( 0.0000000 0.3701002 0.5340147), wk = 0.0031447 k( 60) = ( 0.0000000 0.3833181 0.5352295), wk = 0.0031447 k( 61) = ( 0.0000000 0.3965359 0.5364443), wk = 0.0031447 k( 62) = ( 0.0000000 0.4097538 0.5376591), wk = 0.0031447 k( 63) = ( 0.0000000 0.4229716 0.5388739), wk = 0.0031447 k( 64) = ( 0.0000000 0.4361895 0.5400887), wk = 0.0031447 k( 65) = ( 0.0000000 0.4494074 0.5413035), wk = 0.0031447 k( 66) = ( 0.0000000 0.4626252 0.5425183), wk = 0.0031447 k( 67) = ( 0.0000000 0.4758431 0.5437331), wk = 0.0031447 k( 68) = ( 0.0000000 0.4758431 0.5437331), wk = 0.0031447 k( 69) = ( 0.0000000 0.4818823 0.5327999), wk = 0.0031447 k( 70) = ( 0.0000000 0.4879215 0.5218666), wk = 0.0031447 k( 71) = ( 0.0000000 0.4939608 0.5109333), wk = 0.0031447 k( 72) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0031447 k( 73) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0031447 k( 74) = ( 0.0128205 0.5000000 0.5000000), wk = 0.0031447 k( 75) = ( 0.0256410 0.5000000 0.5000000), wk = 0.0031447 k( 76) = ( 0.0384615 0.5000000 0.5000000), wk = 0.0031447 k( 77) = ( 0.0512821 0.5000000 0.5000000), wk = 0.0031447 k( 78) = ( 0.0641026 0.5000000 0.5000000), wk = 0.0031447 k( 79) = ( 0.0769231 0.5000000 0.5000000), wk = 0.0031447 k( 80) = ( 0.0897436 0.5000000 0.5000000), wk = 0.0031447 k( 81) = ( 0.1025641 0.5000000 0.5000000), wk = 0.0031447 k( 82) = ( 0.1153846 0.5000000 0.5000000), wk = 0.0031447 k( 83) = ( 0.1282051 0.5000000 0.5000000), wk = 0.0031447 k( 84) = ( 0.1410256 0.5000000 0.5000000), wk = 0.0031447 k( 85) = ( 0.1538461 0.5000000 0.5000000), wk = 0.0031447 k( 86) = ( 0.1666667 0.5000000 0.5000000), wk = 0.0031447 k( 87) = ( 0.1794872 0.5000000 0.5000000), wk = 0.0031447 k( 88) = ( 0.1923077 0.5000000 0.5000000), wk = 0.0031447 k( 89) = ( 0.2051282 0.5000000 0.5000000), wk = 0.0031447 k( 90) = ( 0.2179487 0.5000000 0.5000000), wk = 0.0031447 k( 91) = ( 0.2307692 0.5000000 0.5000000), wk = 0.0031447 k( 92) = ( 0.2435897 0.5000000 0.5000000), wk = 0.0031447 k( 93) = ( 0.2564103 0.5000000 0.5000000), wk = 0.0031447 k( 94) = ( 0.2692308 0.5000000 0.5000000), wk = 0.0031447 k( 95) = ( 0.2820513 0.5000000 0.5000000), wk = 0.0031447 k( 96) = ( 0.2948718 0.5000000 0.5000000), wk = 0.0031447 k( 97) = ( 0.3076923 0.5000000 0.5000000), wk = 0.0031447 k( 98) = ( 0.3205128 0.5000000 0.5000000), wk = 0.0031447 k( 99) = ( 0.3333333 0.5000000 0.5000000), wk = 0.0031447 k( 100) = ( 0.3461538 0.5000000 0.5000000), wk = 0.0031447 k( 101) = ( 0.3589744 0.5000000 0.5000000), wk = 0.0031447 k( 102) = ( 0.3717949 0.5000000 0.5000000), wk = 0.0031447 k( 103) = ( 0.3846154 0.5000000 0.5000000), wk = 0.0031447 k( 104) = ( 0.3974359 0.5000000 0.5000000), wk = 0.0031447 k( 105) = ( 0.4102564 0.5000000 0.5000000), wk = 0.0031447 k( 106) = ( 0.4230769 0.5000000 0.5000000), wk = 0.0031447 k( 107) = ( 0.4358974 0.5000000 0.5000000), wk = 0.0031447 k( 108) = ( 0.4487179 0.5000000 0.5000000), wk = 0.0031447 k( 109) = ( 0.4615385 0.5000000 0.5000000), wk = 0.0031447 k( 110) = ( 0.4743590 0.5000000 0.5000000), wk = 0.0031447 k( 111) = ( 0.4871795 0.5000000 0.5000000), wk = 0.0031447 k( 112) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031447 k( 113) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031447 k( 114) = ( 0.5000000 0.5060392 0.4890667), wk = 0.0031447 k( 115) = ( 0.5000000 0.5120784 0.4781334), wk = 0.0031447 k( 116) = ( 0.5000000 0.5181177 0.4672002), wk = 0.0031447 k( 117) = ( 0.5000000 0.5241569 0.4562669), wk = 0.0031447 k( 118) = ( 0.5000000 0.5241569 0.4562669), wk = 0.0031447 k( 119) = ( 0.5000000 0.5232278 0.4387181), wk = 0.0031447 k( 120) = ( 0.5000000 0.5222987 0.4211694), wk = 0.0031447 k( 121) = ( 0.5000000 0.5213696 0.4036207), wk = 0.0031447 k( 122) = ( 0.5000000 0.5204405 0.3860720), wk = 0.0031447 k( 123) = ( 0.5000000 0.5195113 0.3685232), wk = 0.0031447 k( 124) = ( 0.5000000 0.5185822 0.3509745), wk = 0.0031447 k( 125) = ( 0.5000000 0.5176531 0.3334258), wk = 0.0031447 k( 126) = ( 0.5000000 0.5167240 0.3158771), wk = 0.0031447 k( 127) = ( 0.5000000 0.5157949 0.2983283), wk = 0.0031447 k( 128) = ( 0.5000000 0.5148658 0.2807796), wk = 0.0031447 k( 129) = ( 0.5000000 0.5139367 0.2632309), wk = 0.0031447 k( 130) = ( 0.5000000 0.5130076 0.2456822), wk = 0.0031447 k( 131) = ( 0.5000000 0.5120784 0.2281334), wk = 0.0031447 k( 132) = ( 0.5000000 0.5111493 0.2105847), wk = 0.0031447 k( 133) = ( 0.5000000 0.5102202 0.1930360), wk = 0.0031447 k( 134) = ( 0.5000000 0.5092911 0.1754873), wk = 0.0031447 k( 135) = ( 0.5000000 0.5083620 0.1579385), wk = 0.0031447 k( 136) = ( 0.5000000 0.5074329 0.1403898), wk = 0.0031447 k( 137) = ( 0.5000000 0.5065038 0.1228411), wk = 0.0031447 k( 138) = ( 0.5000000 0.5055747 0.1052924), wk = 0.0031447 k( 139) = ( 0.5000000 0.5046456 0.0877436), wk = 0.0031447 k( 140) = ( 0.5000000 0.5037164 0.0701949), wk = 0.0031447 k( 141) = ( 0.5000000 0.5027873 0.0526462), wk = 0.0031447 k( 142) = ( 0.5000000 0.5018582 0.0350975), wk = 0.0031447 k( 143) = ( 0.5000000 0.5009291 0.0175487), wk = 0.0031447 k( 144) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0031447 k( 145) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0031447 k( 146) = ( 0.4871795 0.5000000 0.0000000), wk = 0.0031447 k( 147) = ( 0.4743590 0.5000000 0.0000000), wk = 0.0031447 k( 148) = ( 0.4615385 0.5000000 0.0000000), wk = 0.0031447 k( 149) = ( 0.4487179 0.5000000 0.0000000), wk = 0.0031447 k( 150) = ( 0.4358974 0.5000000 0.0000000), wk = 0.0031447 k( 151) = ( 0.4230769 0.5000000 -0.0000000), wk = 0.0031447 k( 152) = ( 0.4102564 0.5000000 -0.0000000), wk = 0.0031447 k( 153) = ( 0.3974359 0.5000000 0.0000000), wk = 0.0031447 k( 154) = ( 0.3846154 0.5000000 0.0000000), wk = 0.0031447 k( 155) = ( 0.3717949 0.5000000 -0.0000000), wk = 0.0031447 k( 156) = ( 0.3589744 0.5000000 -0.0000000), wk = 0.0031447 k( 157) = ( 0.3461538 0.5000000 -0.0000000), wk = 0.0031447 k( 158) = ( 0.3333333 0.5000000 0.0000000), wk = 0.0031447 k( 159) = ( 0.3205128 0.5000000 0.0000000), wk = 0.0031447 k( 160) = ( 0.3076923 0.5000000 0.0000000), wk = 0.0031447 k( 161) = ( 0.2948718 0.5000000 0.0000000), wk = 0.0031447 k( 162) = ( 0.2820513 0.5000000 0.0000000), wk = 0.0031447 k( 163) = ( 0.2692308 0.5000000 0.0000000), wk = 0.0031447 k( 164) = ( 0.2564103 0.5000000 0.0000000), wk = 0.0031447 k( 165) = ( 0.2435897 0.5000000 0.0000000), wk = 0.0031447 k( 166) = ( 0.2307692 0.5000000 0.0000000), wk = 0.0031447 k( 167) = ( 0.2179487 0.5000000 0.0000000), wk = 0.0031447 k( 168) = ( 0.2051282 0.5000000 0.0000000), wk = 0.0031447 k( 169) = ( 0.1923077 0.5000000 0.0000000), wk = 0.0031447 k( 170) = ( 0.1794872 0.5000000 0.0000000), wk = 0.0031447 k( 171) = ( 0.1666667 0.5000000 0.0000000), wk = 0.0031447 k( 172) = ( 0.1538461 0.5000000 0.0000000), wk = 0.0031447 k( 173) = ( 0.1410256 0.5000000 0.0000000), wk = 0.0031447 k( 174) = ( 0.1282051 0.5000000 0.0000000), wk = 0.0031447 k( 175) = ( 0.1153846 0.5000000 -0.0000000), wk = 0.0031447 k( 176) = ( 0.1025641 0.5000000 0.0000000), wk = 0.0031447 k( 177) = ( 0.0897436 0.5000000 0.0000000), wk = 0.0031447 k( 178) = ( 0.0769231 0.5000000 0.0000000), wk = 0.0031447 k( 179) = ( 0.0641026 0.5000000 0.0000000), wk = 0.0031447 k( 180) = ( 0.0512821 0.5000000 0.0000000), wk = 0.0031447 k( 181) = ( 0.0384615 0.5000000 0.0000000), wk = 0.0031447 k( 182) = ( 0.0256410 0.5000000 0.0000000), wk = 0.0031447 k( 183) = ( 0.0128205 0.5000000 0.0000000), wk = 0.0031447 k( 184) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0031447 k( 185) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0031447 k( 186) = ( 0.0000000 0.5009291 0.0175487), wk = 0.0031447 k( 187) = ( 0.0000000 0.5018582 0.0350975), wk = 0.0031447 k( 188) = ( 0.0000000 0.5027873 0.0526462), wk = 0.0031447 k( 189) = ( 0.0000000 0.5037164 0.0701949), wk = 0.0031447 k( 190) = ( 0.0000000 0.5046456 0.0877436), wk = 0.0031447 k( 191) = ( 0.0000000 0.5055747 0.1052924), wk = 0.0031447 k( 192) = ( 0.0000000 0.5065038 0.1228411), wk = 0.0031447 k( 193) = ( 0.0000000 0.5074329 0.1403898), wk = 0.0031447 k( 194) = ( 0.0000000 0.5083620 0.1579385), wk = 0.0031447 k( 195) = ( 0.0000000 0.5092911 0.1754873), wk = 0.0031447 k( 196) = ( 0.0000000 0.5102202 0.1930360), wk = 0.0031447 k( 197) = ( 0.0000000 0.5111493 0.2105847), wk = 0.0031447 k( 198) = ( 0.0000000 0.5120784 0.2281334), wk = 0.0031447 k( 199) = ( 0.0000000 0.5130076 0.2456822), wk = 0.0031447 k( 200) = ( 0.0000000 0.5139367 0.2632309), wk = 0.0031447 k( 201) = ( 0.0000000 0.5148658 0.2807796), wk = 0.0031447 k( 202) = ( 0.0000000 0.5157949 0.2983283), wk = 0.0031447 k( 203) = ( 0.0000000 0.5167240 0.3158771), wk = 0.0031447 k( 204) = ( 0.0000000 0.5176531 0.3334258), wk = 0.0031447 k( 205) = ( 0.0000000 0.5185822 0.3509745), wk = 0.0031447 k( 206) = ( 0.0000000 0.5195113 0.3685232), wk = 0.0031447 k( 207) = ( 0.0000000 0.5204405 0.3860720), wk = 0.0031447 k( 208) = ( 0.0000000 0.5213696 0.4036207), wk = 0.0031447 k( 209) = ( 0.0000000 0.5222987 0.4211694), wk = 0.0031447 k( 210) = ( 0.0000000 0.5232278 0.4387181), wk = 0.0031447 k( 211) = ( 0.0000000 0.5241569 0.4562669), wk = 0.0031447 k( 212) = ( 0.5000000 0.4758431 0.5437331), wk = 0.0031447 k( 213) = ( 0.5000000 0.4626252 0.5425183), wk = 0.0031447 k( 214) = ( 0.5000000 0.4494074 0.5413035), wk = 0.0031447 k( 215) = ( 0.5000000 0.4361895 0.5400887), wk = 0.0031447 k( 216) = ( 0.5000000 0.4229716 0.5388739), wk = 0.0031447 k( 217) = ( 0.5000000 0.4097538 0.5376591), wk = 0.0031447 k( 218) = ( 0.5000000 0.3965359 0.5364443), wk = 0.0031447 k( 219) = ( 0.5000000 0.3833181 0.5352295), wk = 0.0031447 k( 220) = ( 0.5000000 0.3701002 0.5340147), wk = 0.0031447 k( 221) = ( 0.5000000 0.3568823 0.5327998), wk = 0.0031447 k( 222) = ( 0.5000000 0.3436645 0.5315850), wk = 0.0031447 k( 223) = ( 0.5000000 0.3304466 0.5303702), wk = 0.0031447 k( 224) = ( 0.5000000 0.3172287 0.5291554), wk = 0.0031447 k( 225) = ( 0.5000000 0.3040109 0.5279406), wk = 0.0031447 k( 226) = ( 0.5000000 0.2907930 0.5267258), wk = 0.0031447 k( 227) = ( 0.5000000 0.2775751 0.5255110), wk = 0.0031447 k( 228) = ( 0.5000000 0.2643573 0.5242962), wk = 0.0031447 k( 229) = ( 0.5000000 0.2511394 0.5230814), wk = 0.0031447 k( 230) = ( 0.5000000 0.2379216 0.5218666), wk = 0.0031447 k( 231) = ( 0.5000000 0.2247037 0.5206518), wk = 0.0031447 k( 232) = ( 0.5000000 0.2114858 0.5194370), wk = 0.0031447 k( 233) = ( 0.5000000 0.1982680 0.5182221), wk = 0.0031447 k( 234) = ( 0.5000000 0.1850501 0.5170073), wk = 0.0031447 k( 235) = ( 0.5000000 0.1718322 0.5157925), wk = 0.0031447 k( 236) = ( 0.5000000 0.1586144 0.5145777), wk = 0.0031447 k( 237) = ( 0.5000000 0.1453965 0.5133629), wk = 0.0031447 k( 238) = ( 0.5000000 0.1321786 0.5121481), wk = 0.0031447 k( 239) = ( 0.5000000 0.1189608 0.5109333), wk = 0.0031447 k( 240) = ( 0.5000000 0.1057429 0.5097185), wk = 0.0031447 k( 241) = ( 0.5000000 0.0925250 0.5085037), wk = 0.0031447 k( 242) = ( 0.5000000 0.0793072 0.5072889), wk = 0.0031447 k( 243) = ( 0.5000000 0.0660893 0.5060741), wk = 0.0031447 k( 244) = ( 0.5000000 0.0528715 0.5048592), wk = 0.0031447 k( 245) = ( 0.5000000 0.0396536 0.5036444), wk = 0.0031447 k( 246) = ( 0.5000000 0.0264357 0.5024296), wk = 0.0031447 k( 247) = ( 0.5000000 0.0132179 0.5012148), wk = 0.0031447 k( 248) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0031447 k( 249) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0031447 k( 250) = ( 0.5000000 0.0000000 0.4827586), wk = 0.0031447 k( 251) = ( 0.5000000 0.0000000 0.4655172), wk = 0.0031447 k( 252) = ( 0.5000000 0.0000000 0.4482759), wk = 0.0031447 k( 253) = ( 0.5000000 0.0000000 0.4310345), wk = 0.0031447 k( 254) = ( 0.5000000 0.0000000 0.4137931), wk = 0.0031447 k( 255) = ( 0.5000000 0.0000000 0.3965517), wk = 0.0031447 k( 256) = ( 0.5000000 0.0000000 0.3793103), wk = 0.0031447 k( 257) = ( 0.5000000 0.0000000 0.3620690), wk = 0.0031447 k( 258) = ( 0.5000000 0.0000000 0.3448276), wk = 0.0031447 k( 259) = ( 0.5000000 0.0000000 0.3275862), wk = 0.0031447 k( 260) = ( 0.5000000 0.0000000 0.3103448), wk = 0.0031447 k( 261) = ( 0.5000000 0.0000000 0.2931034), wk = 0.0031447 k( 262) = ( 0.5000000 0.0000000 0.2758621), wk = 0.0031447 k( 263) = ( 0.5000000 0.0000000 0.2586207), wk = 0.0031447 k( 264) = ( 0.5000000 0.0000000 0.2413793), wk = 0.0031447 k( 265) = ( 0.5000000 0.0000000 0.2241379), wk = 0.0031447 k( 266) = ( 0.5000000 0.0000000 0.2068966), wk = 0.0031447 k( 267) = ( 0.5000000 0.0000000 0.1896552), wk = 0.0031447 k( 268) = ( 0.5000000 0.0000000 0.1724138), wk = 0.0031447 k( 269) = ( 0.5000000 0.0000000 0.1551724), wk = 0.0031447 k( 270) = ( 0.5000000 0.0000000 0.1379310), wk = 0.0031447 k( 271) = ( 0.5000000 0.0000000 0.1206897), wk = 0.0031447 k( 272) = ( 0.5000000 0.0000000 0.1034483), wk = 0.0031447 k( 273) = ( 0.5000000 0.0000000 0.0862069), wk = 0.0031447 k( 274) = ( 0.5000000 0.0000000 0.0689655), wk = 0.0031447 k( 275) = ( 0.5000000 0.0000000 0.0517241), wk = 0.0031447 k( 276) = ( 0.5000000 0.0000000 0.0344828), wk = 0.0031447 k( 277) = ( 0.5000000 0.0000000 0.0172414), wk = 0.0031447 k( 278) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0031447 k( 279) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0031447 k( 280) = ( 0.0128205 0.0000000 0.5000000), wk = 0.0031447 k( 281) = ( 0.0256410 0.0000000 0.5000000), wk = 0.0031447 k( 282) = ( 0.0384615 -0.0000000 0.5000000), wk = 0.0031447 k( 283) = ( 0.0512821 0.0000000 0.5000000), wk = 0.0031447 k( 284) = ( 0.0641026 -0.0000000 0.5000000), wk = 0.0031447 k( 285) = ( 0.0769231 -0.0000000 0.5000000), wk = 0.0031447 k( 286) = ( 0.0897436 0.0000000 0.5000000), wk = 0.0031447 k( 287) = ( 0.1025641 0.0000000 0.5000000), wk = 0.0031447 k( 288) = ( 0.1153846 0.0000000 0.5000000), wk = 0.0031447 k( 289) = ( 0.1282051 -0.0000000 0.5000000), wk = 0.0031447 k( 290) = ( 0.1410256 -0.0000000 0.5000000), wk = 0.0031447 k( 291) = ( 0.1538461 -0.0000000 0.5000000), wk = 0.0031447 k( 292) = ( 0.1666667 -0.0000000 0.5000000), wk = 0.0031447 k( 293) = ( 0.1794872 0.0000000 0.5000000), wk = 0.0031447 k( 294) = ( 0.1923077 0.0000000 0.5000000), wk = 0.0031447 k( 295) = ( 0.2051282 -0.0000000 0.5000000), wk = 0.0031447 k( 296) = ( 0.2179487 -0.0000000 0.5000000), wk = 0.0031447 k( 297) = ( 0.2307692 0.0000000 0.5000000), wk = 0.0031447 k( 298) = ( 0.2435897 0.0000000 0.5000000), wk = 0.0031447 k( 299) = ( 0.2564103 -0.0000000 0.5000000), wk = 0.0031447 k( 300) = ( 0.2692308 0.0000000 0.5000000), wk = 0.0031447 k( 301) = ( 0.2820513 -0.0000000 0.5000000), wk = 0.0031447 k( 302) = ( 0.2948718 -0.0000000 0.5000000), wk = 0.0031447 k( 303) = ( 0.3076923 0.0000000 0.5000000), wk = 0.0031447 k( 304) = ( 0.3205128 0.0000000 0.5000000), wk = 0.0031447 k( 305) = ( 0.3333333 0.0000000 0.5000000), wk = 0.0031447 k( 306) = ( 0.3461538 0.0000000 0.5000000), wk = 0.0031447 k( 307) = ( 0.3589744 0.0000000 0.5000000), wk = 0.0031447 k( 308) = ( 0.3717949 0.0000000 0.5000000), wk = 0.0031447 k( 309) = ( 0.3846154 0.0000000 0.5000000), wk = 0.0031447 k( 310) = ( 0.3974359 0.0000000 0.5000000), wk = 0.0031447 k( 311) = ( 0.4102564 0.0000000 0.5000000), wk = 0.0031447 k( 312) = ( 0.4230769 0.0000000 0.5000000), wk = 0.0031447 k( 313) = ( 0.4358974 -0.0000000 0.5000000), wk = 0.0031447 k( 314) = ( 0.4487179 0.0000000 0.5000000), wk = 0.0031447 k( 315) = ( 0.4615385 0.0000000 0.5000000), wk = 0.0031447 k( 316) = ( 0.4743590 0.0000000 0.5000000), wk = 0.0031447 k( 317) = ( 0.4871795 0.0000000 0.5000000), wk = 0.0031447 k( 318) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0031447 Dense grid: 40555 G-vectors FFT dimensions: ( 40, 40, 54) Smooth grid: 12087 G-vectors FFT dimensions: ( 25, 27, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 98, 28) NL pseudopotentials 0.10 Mb ( 49, 136) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1125) G-vector shells 0.01 Mb ( 1078) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.17 Mb ( 98, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.12 Mb ( 136, 2, 28) The potential is recalculated from file : ./Sb.save/charge-density.dat Starting wfc are 32 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.6 secs Computing kpt #: 2 total cpu time spent up to now is 1.9 secs Computing kpt #: 3 total cpu time spent up to now is 2.1 secs Computing kpt #: 4 total cpu time spent up to now is 2.4 secs Computing kpt #: 5 total cpu time spent up to now is 2.6 secs Computing kpt #: 6 total cpu time spent up to now is 2.8 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 3.5 secs Computing kpt #: 10 total cpu time spent up to now is 3.7 secs Computing kpt #: 11 total cpu time spent up to now is 3.9 secs Computing kpt #: 12 total cpu time spent up to now is 4.1 secs Computing kpt #: 13 total cpu time spent up to now is 4.4 secs Computing kpt #: 14 total cpu time spent up to now is 4.5 secs Computing kpt #: 15 total cpu time spent up to now is 4.7 secs Computing kpt #: 16 total cpu time spent up to now is 5.0 secs Computing kpt #: 17 total cpu time spent up to now is 5.1 secs Computing kpt #: 18 total cpu time spent up to now is 5.4 secs Computing kpt #: 19 total cpu time spent up to now is 5.6 secs Computing kpt #: 20 total cpu time spent up to now is 5.8 secs Computing kpt #: 21 total cpu time spent up to now is 6.0 secs Computing kpt #: 22 total cpu time spent up to now is 6.1 secs Computing kpt #: 23 total cpu time spent up to now is 6.3 secs Computing kpt #: 24 total cpu time spent up to now is 6.5 secs Computing kpt #: 25 total cpu time spent up to now is 6.7 secs Computing kpt #: 26 total cpu time spent up to now is 6.9 secs Computing kpt #: 27 total cpu time spent up to now is 7.1 secs Computing kpt #: 28 total cpu time spent up to now is 7.2 secs Computing kpt #: 29 total cpu time spent up to now is 7.4 secs Computing kpt #: 30 total cpu time spent up to now is 7.6 secs Computing kpt #: 31 total cpu time spent up to now is 7.7 secs Computing kpt #: 32 total cpu time spent up to now is 7.9 secs Computing kpt #: 33 total cpu time spent up to now is 8.1 secs Computing kpt #: 34 total cpu time spent up to now is 8.4 secs Computing kpt #: 35 total cpu time spent up to now is 8.6 secs Computing kpt #: 36 total cpu time spent up to now is 8.8 secs Computing kpt #: 37 total cpu time spent up to now is 9.0 secs Computing kpt #: 38 total cpu time spent up to now is 9.2 secs Computing kpt #: 39 total cpu time spent up to now is 9.3 secs Computing kpt #: 40 total cpu time spent up to now is 9.5 secs Computing kpt #: 41 total cpu time spent up to now is 9.6 secs Computing kpt #: 42 total cpu time spent up to now is 9.8 secs Computing kpt #: 43 total cpu time spent up to now is 9.9 secs Computing kpt #: 44 total cpu time spent up to now is 10.1 secs Computing kpt #: 45 total cpu time spent up to now is 10.2 secs Computing kpt #: 46 total cpu time spent up to now is 10.4 secs Computing kpt #: 47 total cpu time spent up to now is 10.6 secs Computing kpt #: 48 total cpu time spent up to now is 10.8 secs Computing kpt #: 49 total cpu time spent up to now is 11.0 secs Computing kpt #: 50 total cpu time spent up to now is 11.2 secs Computing kpt #: 51 total cpu time spent up to now is 11.3 secs Computing kpt #: 52 total cpu time spent up to now is 11.5 secs Computing kpt #: 53 total cpu time spent up to now is 11.6 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 11.9 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 12.1 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 12.4 secs Computing kpt #: 60 total cpu time spent up to now is 12.5 secs Computing kpt #: 61 total cpu time spent up to now is 12.7 secs Computing kpt #: 62 total cpu time spent up to now is 12.8 secs Computing kpt #: 63 total cpu time spent up to now is 12.9 secs Computing kpt #: 64 total cpu time spent up to now is 13.1 secs Computing kpt #: 65 total cpu time spent up to now is 13.2 secs Computing kpt #: 66 total cpu time spent up to now is 13.3 secs Computing kpt #: 67 total cpu time spent up to now is 13.4 secs Computing kpt #: 68 total cpu time spent up to now is 13.6 secs Computing kpt #: 69 total cpu time spent up to now is 13.7 secs Computing kpt #: 70 total cpu time spent up to now is 13.8 secs Computing kpt #: 71 total cpu time spent up to now is 13.9 secs Computing kpt #: 72 total cpu time spent up to now is 14.1 secs Computing kpt #: 73 total cpu time spent up to now is 14.2 secs Computing kpt #: 74 total cpu time spent up to now is 14.3 secs Computing kpt #: 75 total cpu time spent up to now is 14.5 secs Computing kpt #: 76 total cpu time spent up to now is 14.6 secs Computing kpt #: 77 total cpu time spent up to now is 14.7 secs Computing kpt #: 78 total cpu time spent up to now is 14.9 secs Computing kpt #: 79 total cpu time spent up to now is 15.0 secs Computing kpt #: 80 total cpu time spent up to now is 15.2 secs Computing kpt #: 81 total cpu time spent up to now is 15.3 secs Computing kpt #: 82 total cpu time spent up to now is 15.4 secs Computing kpt #: 83 total cpu time spent up to now is 15.6 secs Computing kpt #: 84 total cpu time spent up to now is 15.7 secs Computing kpt #: 85 total cpu time spent up to now is 15.9 secs Computing kpt #: 86 total cpu time spent up to now is 16.0 secs Computing kpt #: 87 total cpu time spent up to now is 16.2 secs Computing kpt #: 88 total cpu time spent up to now is 16.3 secs Computing kpt #: 89 total cpu time spent up to now is 16.5 secs Computing kpt #: 90 total cpu time spent up to now is 16.6 secs Computing kpt #: 91 total cpu time spent up to now is 16.8 secs Computing kpt #: 92 total cpu time spent up to now is 17.2 secs Computing kpt #: 93 total cpu time spent up to now is 17.3 secs Computing kpt #: 94 total cpu time spent up to now is 17.5 secs Computing kpt #: 95 total cpu time spent up to now is 17.6 secs Computing kpt #: 96 total cpu time spent up to now is 17.8 secs Computing kpt #: 97 total cpu time spent up to now is 17.9 secs Computing kpt #: 98 total cpu time spent up to now is 18.0 secs Computing kpt #: 99 total cpu time spent up to now is 18.2 secs Computing kpt #: 100 total cpu time spent up to now is 18.3 secs Computing kpt #: 101 total cpu time spent up to now is 18.4 secs Computing kpt #: 102 total cpu time spent up to now is 18.6 secs Computing kpt #: 103 total cpu time spent up to now is 18.7 secs Computing kpt #: 104 total cpu time spent up to now is 18.8 secs Computing kpt #: 105 total cpu time spent up to now is 19.0 secs Computing kpt #: 106 total cpu time spent up to now is 19.1 secs Computing kpt #: 107 total cpu time spent up to now is 19.2 secs Computing kpt #: 108 total cpu time spent up to now is 19.4 secs Computing kpt #: 109 total cpu time spent up to now is 19.5 secs Computing kpt #: 110 total cpu time spent up to now is 19.6 secs Computing kpt #: 111 total cpu time spent up to now is 19.8 secs Computing kpt #: 112 total cpu time spent up to now is 19.9 secs Computing kpt #: 113 total cpu time spent up to now is 20.0 secs Computing kpt #: 114 total cpu time spent up to now is 20.2 secs Computing kpt #: 115 total cpu time spent up to now is 20.3 secs Computing kpt #: 116 total cpu time spent up to now is 20.4 secs Computing kpt #: 117 total cpu time spent up to now is 20.6 secs Computing kpt #: 118 total cpu time spent up to now is 20.7 secs Computing kpt #: 119 total cpu time spent up to now is 20.8 secs Computing kpt #: 120 total cpu time spent up to now is 20.9 secs Computing kpt #: 121 total cpu time spent up to now is 21.1 secs Computing kpt #: 122 total cpu time spent up to now is 21.2 secs Computing kpt #: 123 total cpu time spent up to now is 21.3 secs Computing kpt #: 124 total cpu time spent up to now is 21.5 secs Computing kpt #: 125 total cpu time spent up to now is 21.6 secs Computing kpt #: 126 total cpu time spent up to now is 21.8 secs Computing kpt #: 127 total cpu time spent up to now is 21.9 secs Computing kpt #: 128 total cpu time spent up to now is 22.1 secs Computing kpt #: 129 total cpu time spent up to now is 22.2 secs Computing kpt #: 130 total cpu time spent up to now is 22.3 secs Computing kpt #: 131 total cpu time spent up to now is 22.5 secs Computing kpt #: 132 total cpu time spent up to now is 22.6 secs Computing kpt #: 133 total cpu time spent up to now is 22.8 secs Computing kpt #: 134 total cpu time spent up to now is 22.9 secs Computing kpt #: 135 total cpu time spent up to now is 23.1 secs Computing kpt #: 136 total cpu time spent up to now is 23.2 secs Computing kpt #: 137 total cpu time spent up to now is 23.4 secs Computing kpt #: 138 total cpu time spent up to now is 23.5 secs Computing kpt #: 139 total cpu time spent up to now is 23.7 secs Computing kpt #: 140 total cpu time spent up to now is 23.8 secs Computing kpt #: 141 total cpu time spent up to now is 24.0 secs Computing kpt #: 142 total cpu time spent up to now is 24.1 secs Computing kpt #: 143 total cpu time spent up to now is 24.3 secs Computing kpt #: 144 total cpu time spent up to now is 24.4 secs Computing kpt #: 145 total cpu time spent up to now is 24.5 secs Computing kpt #: 146 total cpu time spent up to now is 24.7 secs Computing kpt #: 147 total cpu time spent up to now is 24.8 secs Computing kpt #: 148 total cpu time spent up to now is 25.0 secs Computing kpt #: 149 total cpu time spent up to now is 25.1 secs Computing kpt #: 150 total cpu time spent up to now is 25.2 secs Computing kpt #: 151 total cpu time spent up to now is 25.4 secs Computing kpt #: 152 total cpu time spent up to now is 25.5 secs Computing kpt #: 153 total cpu time spent up to now is 25.7 secs Computing kpt #: 154 total cpu time spent up to now is 25.8 secs Computing kpt #: 155 total cpu time spent up to now is 25.9 secs Computing kpt #: 156 total cpu time spent up to now is 26.0 secs Computing kpt #: 157 total cpu time spent up to now is 26.2 secs Computing kpt #: 158 total cpu time spent up to now is 26.3 secs Computing kpt #: 159 total cpu time spent up to now is 26.4 secs Computing kpt #: 160 total cpu time spent up to now is 26.6 secs Computing kpt #: 161 total cpu time spent up to now is 26.7 secs Computing kpt #: 162 total cpu time spent up to now is 26.8 secs Computing kpt #: 163 total cpu time spent up to now is 26.9 secs Computing kpt #: 164 total cpu time spent up to now is 27.1 secs Computing kpt #: 165 total cpu time spent up to now is 27.2 secs Computing kpt #: 166 total cpu time spent up to now is 27.3 secs Computing kpt #: 167 total cpu time spent up to now is 27.4 secs Computing kpt #: 168 total cpu time spent up to now is 27.6 secs Computing kpt #: 169 total cpu time spent up to now is 27.7 secs Computing kpt #: 170 total cpu time spent up to now is 27.8 secs Computing kpt #: 171 total cpu time spent up to now is 28.0 secs Computing kpt #: 172 total cpu time spent up to now is 28.1 secs Computing kpt #: 173 total cpu time spent up to now is 28.2 secs Computing kpt #: 174 total cpu time spent up to now is 28.4 secs Computing kpt #: 175 total cpu time spent up to now is 28.5 secs Computing kpt #: 176 total cpu time spent up to now is 28.7 secs Computing kpt #: 177 total cpu time spent up to now is 28.9 secs Computing kpt #: 178 total cpu time spent up to now is 29.1 secs Computing kpt #: 179 total cpu time spent up to now is 29.2 secs Computing kpt #: 180 total cpu time spent up to now is 29.4 secs Computing kpt #: 181 total cpu time spent up to now is 29.5 secs Computing kpt #: 182 total cpu time spent up to now is 29.6 secs Computing kpt #: 183 total cpu time spent up to now is 29.8 secs Computing kpt #: 184 total cpu time spent up to now is 29.9 secs Computing kpt #: 185 total cpu time spent up to now is 30.0 secs Computing kpt #: 186 total cpu time spent up to now is 30.2 secs Computing kpt #: 187 total cpu time spent up to now is 30.3 secs Computing kpt #: 188 total cpu time spent up to now is 30.4 secs Computing kpt #: 189 total cpu time spent up to now is 30.6 secs Computing kpt #: 190 total cpu time spent up to now is 30.7 secs Computing kpt #: 191 total cpu time spent up to now is 30.8 secs Computing kpt #: 192 total cpu time spent up to now is 31.0 secs Computing kpt #: 193 total cpu time spent up to now is 31.1 secs Computing kpt #: 194 total cpu time spent up to now is 31.3 secs Computing kpt #: 195 total cpu time spent up to now is 31.4 secs Computing kpt #: 196 total cpu time spent up to now is 31.5 secs Computing kpt #: 197 total cpu time spent up to now is 31.6 secs Computing kpt #: 198 total cpu time spent up to now is 31.8 secs Computing kpt #: 199 total cpu time spent up to now is 31.9 secs Computing kpt #: 200 total cpu time spent up to now is 32.0 secs Computing kpt #: 201 total cpu time spent up to now is 32.1 secs Computing kpt #: 202 total cpu time spent up to now is 32.3 secs Computing kpt #: 203 total cpu time spent up to now is 32.4 secs Computing kpt #: 204 total cpu time spent up to now is 32.5 secs Computing kpt #: 205 total cpu time spent up to now is 32.7 secs Computing kpt #: 206 total cpu time spent up to now is 32.8 secs Computing kpt #: 207 total cpu time spent up to now is 32.9 secs Computing kpt #: 208 total cpu time spent up to now is 33.0 secs Computing kpt #: 209 total cpu time spent up to now is 33.2 secs Computing kpt #: 210 total cpu time spent up to now is 33.3 secs Computing kpt #: 211 total cpu time spent up to now is 33.4 secs Computing kpt #: 212 total cpu time spent up to now is 33.6 secs Computing kpt #: 213 total cpu time spent up to now is 33.7 secs Computing kpt #: 214 total cpu time spent up to now is 33.8 secs Computing kpt #: 215 total cpu time spent up to now is 33.9 secs Computing kpt #: 216 total cpu time spent up to now is 34.1 secs Computing kpt #: 217 total cpu time spent up to now is 34.2 secs Computing kpt #: 218 total cpu time spent up to now is 34.3 secs Computing kpt #: 219 total cpu time spent up to now is 34.5 secs Computing kpt #: 220 total cpu time spent up to now is 34.6 secs Computing kpt #: 221 total cpu time spent up to now is 34.7 secs Computing kpt #: 222 total cpu time spent up to now is 34.9 secs Computing kpt #: 223 total cpu time spent up to now is 35.0 secs Computing kpt #: 224 total cpu time spent up to now is 35.1 secs Computing kpt #: 225 total cpu time spent up to now is 35.2 secs Computing kpt #: 226 total cpu time spent up to now is 35.4 secs Computing kpt #: 227 total cpu time spent up to now is 35.5 secs Computing kpt #: 228 total cpu time spent up to now is 35.6 secs Computing kpt #: 229 total cpu time spent up to now is 35.8 secs Computing kpt #: 230 total cpu time spent up to now is 35.9 secs Computing kpt #: 231 total cpu time spent up to now is 36.0 secs Computing kpt #: 232 total cpu time spent up to now is 36.2 secs Computing kpt #: 233 total cpu time spent up to now is 36.3 secs Computing kpt #: 234 total cpu time spent up to now is 36.4 secs Computing kpt #: 235 total cpu time spent up to now is 36.6 secs Computing kpt #: 236 total cpu time spent up to now is 36.7 secs Computing kpt #: 237 total cpu time spent up to now is 36.8 secs Computing kpt #: 238 total cpu time spent up to now is 37.0 secs Computing kpt #: 239 total cpu time spent up to now is 37.2 secs Computing kpt #: 240 total cpu time spent up to now is 37.4 secs Computing kpt #: 241 total cpu time spent up to now is 37.5 secs Computing kpt #: 242 total cpu time spent up to now is 37.7 secs Computing kpt #: 243 total cpu time spent up to now is 37.9 secs Computing kpt #: 244 total cpu time spent up to now is 38.0 secs Computing kpt #: 245 total cpu time spent up to now is 38.2 secs Computing kpt #: 246 total cpu time spent up to now is 38.4 secs Computing kpt #: 247 total cpu time spent up to now is 38.5 secs Computing kpt #: 248 total cpu time spent up to now is 38.6 secs Computing kpt #: 249 total cpu time spent up to now is 38.8 secs Computing kpt #: 250 total cpu time spent up to now is 38.9 secs Computing kpt #: 251 total cpu time spent up to now is 39.0 secs Computing kpt #: 252 total cpu time spent up to now is 39.2 secs Computing kpt #: 253 total cpu time spent up to now is 39.3 secs Computing kpt #: 254 total cpu time spent up to now is 39.4 secs Computing kpt #: 255 total cpu time spent up to now is 39.5 secs Computing kpt #: 256 total cpu time spent up to now is 39.7 secs Computing kpt #: 257 total cpu time spent up to now is 39.8 secs Computing kpt #: 258 total cpu time spent up to now is 39.9 secs Computing kpt #: 259 total cpu time spent up to now is 40.0 secs Computing kpt #: 260 total cpu time spent up to now is 40.2 secs Computing kpt #: 261 total cpu time spent up to now is 40.3 secs Computing kpt #: 262 total cpu time spent up to now is 40.4 secs Computing kpt #: 263 total cpu time spent up to now is 40.5 secs Computing kpt #: 264 total cpu time spent up to now is 40.7 secs Computing kpt #: 265 total cpu time spent up to now is 40.8 secs Computing kpt #: 266 total cpu time spent up to now is 40.9 secs Computing kpt #: 267 total cpu time spent up to now is 41.0 secs Computing kpt #: 268 total cpu time spent up to now is 41.2 secs Computing kpt #: 269 total cpu time spent up to now is 41.3 secs Computing kpt #: 270 total cpu time spent up to now is 41.4 secs Computing kpt #: 271 total cpu time spent up to now is 41.5 secs Computing kpt #: 272 total cpu time spent up to now is 41.7 secs Computing kpt #: 273 total cpu time spent up to now is 41.8 secs Computing kpt #: 274 total cpu time spent up to now is 41.9 secs Computing kpt #: 275 total cpu time spent up to now is 42.1 secs Computing kpt #: 276 total cpu time spent up to now is 42.2 secs Computing kpt #: 277 total cpu time spent up to now is 42.3 secs Computing kpt #: 278 total cpu time spent up to now is 42.4 secs Computing kpt #: 279 total cpu time spent up to now is 42.6 secs Computing kpt #: 280 total cpu time spent up to now is 42.8 secs Computing kpt #: 281 total cpu time spent up to now is 42.9 secs Computing kpt #: 282 total cpu time spent up to now is 43.1 secs Computing kpt #: 283 total cpu time spent up to now is 43.2 secs Computing kpt #: 284 total cpu time spent up to now is 43.3 secs Computing kpt #: 285 total cpu time spent up to now is 43.5 secs Computing kpt #: 286 total cpu time spent up to now is 43.6 secs Computing kpt #: 287 total cpu time spent up to now is 43.8 secs Computing kpt #: 288 total cpu time spent up to now is 43.9 secs Computing kpt #: 289 total cpu time spent up to now is 44.0 secs Computing kpt #: 290 total cpu time spent up to now is 44.2 secs Computing kpt #: 291 total cpu time spent up to now is 44.3 secs Computing kpt #: 292 total cpu time spent up to now is 44.4 secs Computing kpt #: 293 total cpu time spent up to now is 44.6 secs Computing kpt #: 294 total cpu time spent up to now is 44.8 secs Computing kpt #: 295 total cpu time spent up to now is 44.9 secs Computing kpt #: 296 total cpu time spent up to now is 45.1 secs Computing kpt #: 297 total cpu time spent up to now is 45.3 secs Computing kpt #: 298 total cpu time spent up to now is 45.6 secs Computing kpt #: 299 total cpu time spent up to now is 45.9 secs Computing kpt #: 300 total cpu time spent up to now is 46.1 secs Computing kpt #: 301 total cpu time spent up to now is 46.3 secs Computing kpt #: 302 total cpu time spent up to now is 46.6 secs Computing kpt #: 303 total cpu time spent up to now is 46.8 secs Computing kpt #: 304 total cpu time spent up to now is 47.2 secs Computing kpt #: 305 total cpu time spent up to now is 47.3 secs Computing kpt #: 306 total cpu time spent up to now is 47.5 secs Computing kpt #: 307 total cpu time spent up to now is 47.6 secs Computing kpt #: 308 total cpu time spent up to now is 47.7 secs Computing kpt #: 309 total cpu time spent up to now is 47.9 secs Computing kpt #: 310 total cpu time spent up to now is 48.0 secs Computing kpt #: 311 total cpu time spent up to now is 48.2 secs Computing kpt #: 312 total cpu time spent up to now is 48.3 secs Computing kpt #: 313 total cpu time spent up to now is 48.4 secs Computing kpt #: 314 total cpu time spent up to now is 48.6 secs Computing kpt #: 315 total cpu time spent up to now is 48.7 secs Computing kpt #: 316 total cpu time spent up to now is 48.8 secs Computing kpt #: 317 total cpu time spent up to now is 49.0 secs Computing kpt #: 318 total cpu time spent up to now is 49.1 secs ethr = 5.00E-08, avg # of iterations = 18.8 total cpu time spent up to now is 49.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1507 PWs) bands (ev): -5.5178 -5.5178 -0.4491 -0.4491 1.7732 1.7732 2.2382 2.2382 4.2609 4.2609 4.5251 4.5251 6.0715 6.0715 7.2995 7.2995 8.7674 8.7674 9.9437 9.9437 11.6655 11.6655 11.6657 11.6657 12.3079 12.3079 13.4837 13.4837 k = 0.0000 0.0000 0.0126 ( 1510 PWs) bands (ev): -5.5171 -5.5171 -0.4555 -0.4555 1.7735 1.7735 2.2457 2.2457 4.2632 4.2632 4.5265 4.5265 6.0713 6.0713 7.2954 7.2954 8.7639 8.7639 9.9424 9.9424 11.6224 11.6224 11.7108 11.7108 12.3111 12.3111 13.4767 13.4767 k = 0.0000 0.0000 0.0251 ( 1512 PWs) bands (ev): -5.5152 -5.5152 -0.4745 -0.4745 1.7743 1.7743 2.2679 2.2679 4.2699 4.2699 4.5307 4.5307 6.0705 6.0705 7.2833 7.2833 8.7537 8.7537 9.9383 9.9383 11.5828 11.5828 11.7565 11.7565 12.3203 12.3203 13.4615 13.4615 k = 0.0000 0.0000 0.0377 ( 1513 PWs) bands (ev): -5.5119 -5.5119 -0.5052 -0.5052 1.7758 1.7758 2.3037 2.3037 4.2811 4.2811 4.5380 4.5380 6.0692 6.0692 7.2635 7.2635 8.7367 8.7367 9.9311 9.9311 11.5480 11.5480 11.8011 11.8011 12.3353 12.3353 13.4438 13.4438 k = 0.0000 0.0000 0.0502 ( 1517 PWs) bands (ev): -5.5074 -5.5074 -0.5465 -0.5465 1.7780 1.7780 2.3516 2.3516 4.2966 4.2966 4.5485 4.5485 6.0674 6.0674 7.2366 7.2366 8.7134 8.7134 9.9203 9.9203 11.5189 11.5189 11.8431 11.8431 12.3552 12.3552 13.4256 13.4256 k = 0.0000 0.0000 0.0628 ( 1516 PWs) bands (ev): -5.5016 -5.5016 -0.5970 -0.5970 1.7809 1.7809 2.4099 2.4099 4.3163 4.3163 4.5628 4.5628 6.0651 6.0651 7.2032 7.2032 8.6840 8.6840 9.9053 9.9053 11.4956 11.4956 11.8815 11.8815 12.3794 12.3794 13.4075 13.4075 k = 0.0000 0.0000 0.0754 ( 1516 PWs) bands (ev): -5.4947 -5.4947 -0.6551 -0.6551 1.7846 1.7846 2.4763 2.4763 4.3397 4.3397 4.5816 4.5816 6.0624 6.0624 7.1642 7.1642 8.6490 8.6490 9.8859 9.8859 11.4777 11.4777 11.9153 11.9153 12.4071 12.4071 13.3889 13.3889 k = 0.0000 0.0000 0.0879 ( 1517 PWs) bands (ev): -5.4866 -5.4866 -0.7193 -0.7193 1.7890 1.7890 2.5490 2.5490 4.3662 4.3662 4.6059 4.6059 6.0594 6.0594 7.1202 7.1202 8.6090 8.6090 9.8617 9.8617 11.4638 11.4638 11.9440 11.9440 12.4379 12.4379 13.3685 13.3685 k = 0.0000 0.0000 0.1005 ( 1523 PWs) bands (ev): -5.4775 -5.4775 -0.7882 -0.7882 1.7942 1.7942 2.6258 2.6258 4.3948 4.3948 4.6371 4.6371 6.0561 6.0561 7.0722 7.0722 8.5646 8.5646 9.8328 9.8328 11.4522 11.4522 11.9669 11.9669 12.4714 12.4714 13.3449 13.3449 k = 0.0000 0.0000 0.1130 ( 1520 PWs) bands (ev): -5.4673 -5.4673 -0.8605 -0.8605 1.8000 1.8000 2.7049 2.7049 4.4243 4.4243 4.6769 4.6769 6.0526 6.0526 7.0211 7.0211 8.5165 8.5165 9.7996 9.7996 11.4406 11.4406 11.9832 11.9832 12.5072 12.5072 13.3165 13.3165 k = 0.0000 0.0000 0.1256 ( 1518 PWs) bands (ev): -5.4562 -5.4562 -0.9349 -0.9349 1.8064 1.8064 2.7843 2.7843 4.4534 4.4534 4.7268 4.7268 6.0490 6.0490 6.9676 6.9676 8.4653 8.4653 9.7623 9.7623 11.4267 11.4267 11.9907 11.9907 12.5453 12.5453 13.2835 13.2835 k = 0.0000 0.0000 0.1381 ( 1518 PWs) bands (ev): -5.4443 -5.4443 -1.0104 -1.0104 1.8133 1.8133 2.8626 2.8626 4.4813 4.4813 4.7879 4.7879 6.0456 6.0456 6.9124 6.9124 8.4117 8.4117 9.7216 9.7216 11.4089 11.4089 11.9858 11.9858 12.5855 12.5855 13.2483 13.2483 k = 0.0000 0.0000 0.1507 ( 1525 PWs) bands (ev): -5.4318 -5.4318 -1.0862 -1.0862 1.8207 1.8207 2.9384 2.9384 4.5076 4.5076 4.8606 4.8606 6.0426 6.0426 6.8562 6.8562 8.3565 8.3565 9.6779 9.6779 11.3860 11.3860 11.9634 11.9634 12.6277 12.6277 13.2165 13.2165 k = 0.0000 0.0000 0.1633 ( 1523 PWs) bands (ev): -5.4186 -5.4186 -1.1613 -1.1613 1.8284 1.8284 3.0105 3.0105 4.5324 4.5324 4.9446 4.9446 6.0402 6.0402 6.7997 6.7997 8.3002 8.3002 9.6315 9.6315 11.3578 11.3578 11.9179 11.9179 12.6718 12.6718 13.1955 13.1955 k = 0.0000 0.0000 0.1758 ( 1527 PWs) bands (ev): -5.4050 -5.4050 -1.2351 -1.2351 1.8363 1.8363 3.0783 3.0783 4.5559 4.5559 5.0390 5.0390 6.0388 6.0388 6.7434 6.7434 8.2436 8.2436 9.5827 9.5827 11.3246 11.3246 11.8461 11.8461 12.7174 12.7174 13.1918 13.1918 k = 0.0000 0.0000 0.1884 ( 1521 PWs) bands (ev): -5.3911 -5.3911 -1.3070 -1.3070 1.8444 1.8444 3.1411 3.1411 4.5783 4.5783 5.1428 5.1428 6.0391 6.0391 6.6879 6.6879 8.1873 8.1873 9.5315 9.5315 11.2867 11.2867 11.7492 11.7492 12.7639 12.7639 13.2080 13.2080 k = 0.0000 0.0000 0.2009 ( 1518 PWs) bands (ev): -5.3770 -5.3770 -1.3763 -1.3763 1.8525 1.8525 3.1987 3.1987 4.5997 4.5997 5.2540 5.2540 6.0419 6.0419 6.6337 6.6337 8.1317 8.1317 9.4778 9.4778 11.2444 11.2444 11.6323 11.6323 12.8101 12.8101 13.2427 13.2427 k = 0.0000 0.0000 0.2135 ( 1516 PWs) bands (ev): -5.3629 -5.3629 -1.4426 -1.4426 1.8606 1.8606 3.2510 3.2510 4.6203 4.6203 5.3704 5.3704 6.0487 6.0487 6.5813 6.5813 8.0776 8.0776 9.4209 9.4209 11.1971 11.1971 11.5038 11.5038 12.8551 12.8551 13.2906 13.2906 k = 0.0000 0.0000 0.2261 ( 1522 PWs) bands (ev): -5.3491 -5.3491 -1.5054 -1.5054 1.8685 1.8685 3.2981 3.2981 4.6400 4.6400 5.4882 5.4882 6.0616 6.0616 6.5313 6.5313 8.0254 8.0254 9.3604 9.3604 11.1417 11.1417 11.3745 11.3745 12.8985 12.8985 13.3440 13.3440 k = 0.0000 0.0000 0.2386 ( 1522 PWs) bands (ev): -5.3355 -5.3355 -1.5642 -1.5642 1.8762 1.8762 3.3401 3.3401 4.6588 4.6588 5.6019 5.6019 6.0845 6.0845 6.4847 6.4847 7.9756 7.9756 9.2954 9.2954 11.0695 11.0695 11.2603 11.2603 12.9399 12.9399 13.3932 13.3932 k = 0.0000 0.0000 0.2512 ( 1520 PWs) bands (ev): -5.3226 -5.3226 -1.6188 -1.6188 1.8835 1.8835 3.3773 3.3773 4.6765 4.6765 5.7031 5.7031 6.1228 6.1228 6.4433 6.4433 7.9287 7.9287 9.2250 9.2250 10.9720 10.9720 11.1760 11.1760 12.9793 12.9793 13.4297 13.4297 k = 0.0000 0.0000 0.2637 ( 1518 PWs) bands (ev): -5.3103 -5.3103 -1.6686 -1.6686 1.8904 1.8904 3.4099 3.4099 4.6930 4.6930 5.7829 5.7829 6.1791 6.1791 6.4124 6.4124 7.8850 7.8850 9.1483 9.1483 10.8585 10.8585 11.1177 11.1177 13.0166 13.0166 13.4504 13.4504 k = 0.0000 0.0000 0.2763 ( 1518 PWs) bands (ev): -5.2990 -5.2990 -1.7134 -1.7134 1.8967 1.8967 3.4382 3.4382 4.7081 4.7081 5.8382 5.8382 6.2357 6.2357 6.4107 6.4107 7.8450 7.8450 9.0653 9.0653 10.7450 10.7450 11.0736 11.0736 13.0517 13.0517 13.4583 13.4583 k = 0.0000 0.0000 0.2888 ( 1520 PWs) bands (ev): -5.2888 -5.2888 -1.7528 -1.7528 1.9024 1.9024 3.4623 3.4623 4.7217 4.7217 5.8742 5.8742 6.2515 6.2515 6.4721 6.4721 7.8090 7.8090 8.9766 8.9766 10.6409 10.6409 11.0378 11.0378 13.0843 13.0843 13.4578 13.4578 k = 0.0000 0.0000 0.3014 ( 1514 PWs) bands (ev): -5.2798 -5.2798 -1.7867 -1.7867 1.9073 1.9073 3.4824 3.4824 4.7336 4.7336 5.8984 5.8984 6.2357 6.2357 6.5769 6.5769 7.7772 7.7772 8.8841 8.8841 10.5509 10.5509 11.0082 11.0082 13.1142 13.1142 13.4523 13.4523 k = 0.0000 0.0000 0.3140 ( 1510 PWs) bands (ev): -5.2722 -5.2722 -1.8147 -1.8147 1.9115 1.9115 3.4987 3.4987 4.7435 4.7435 5.9159 5.9159 6.2129 6.2129 6.6912 6.6912 7.7498 7.7498 8.7919 8.7919 10.4770 10.4770 10.9841 10.9841 13.1409 13.1409 13.4442 13.4442 k = 0.0000 0.0000 0.3265 ( 1510 PWs) bands (ev): -5.2661 -5.2661 -1.8368 -1.8368 1.9148 1.9148 3.5112 3.5112 4.7514 4.7514 5.9291 5.9291 6.1912 6.1912 6.7989 6.7989 7.7272 7.7272 8.7058 8.7058 10.4199 10.4199 10.9653 10.9653 13.1637 13.1637 13.4351 13.4351 k = 0.0000 0.0000 0.3391 ( 1510 PWs) bands (ev): -5.2618 -5.2618 -1.8526 -1.8526 1.9172 1.9172 3.5201 3.5201 4.7572 4.7572 5.9389 5.9389 6.1737 6.1737 6.8881 6.8881 7.7097 7.7097 8.6339 8.6339 10.3795 10.3795 10.9518 10.9518 13.1813 13.1813 13.4269 13.4269 k = 0.0000 0.0000 0.3516 ( 1510 PWs) bands (ev): -5.2591 -5.2591 -1.8622 -1.8622 1.9186 1.9186 3.5254 3.5254 4.7607 4.7607 5.9451 5.9451 6.1623 6.1623 6.9480 6.9480 7.6984 7.6984 8.5855 8.5855 10.3555 10.3555 10.9436 10.9436 13.1928 13.1928 13.4211 13.4211 k = 0.0000 0.0000 0.3642 ( 1506 PWs) bands (ev): -5.2582 -5.2582 -1.8654 -1.8654 1.9191 1.9191 3.5272 3.5272 4.7619 4.7619 5.9473 5.9473 6.1584 6.1584 6.9692 6.9692 7.6944 7.6944 8.5683 8.5683 10.3476 10.3476 10.9409 10.9409 13.1967 13.1967 13.4189 13.4189 k = 0.0000 0.0000 0.3642 ( 1506 PWs) bands (ev): -5.2582 -5.2582 -1.8654 -1.8654 1.9191 1.9191 3.5272 3.5272 4.7619 4.7619 5.9473 5.9473 6.1584 6.1584 6.9692 6.9692 7.6944 7.6944 8.5683 8.5683 10.3476 10.3476 10.9409 10.9409 13.1967 13.1967 13.4189 13.4189 k = 0.0000 0.0127 0.3642 ( 1508 PWs) bands (ev): -5.2567 -5.2567 -1.8640 -1.8640 1.9027 1.9027 3.5391 3.5391 4.7630 4.7630 5.8965 5.8965 6.2069 6.2069 6.9726 6.9726 7.6964 7.6964 8.5711 8.5711 10.3463 10.3463 10.9506 10.9506 13.1325 13.1325 13.4693 13.4693 k = 0.0000 0.0253 0.3642 ( 1507 PWs) bands (ev): -5.2522 -5.2522 -1.8598 -1.8598 1.8554 1.8554 3.5728 3.5728 4.7662 4.7662 5.7992 5.7992 6.2977 6.2977 6.9831 6.9831 7.7025 7.7025 8.5797 8.5797 10.3429 10.3429 10.9791 10.9791 13.0069 13.0069 13.5461 13.5461 k = 0.0000 0.0380 0.3642 ( 1507 PWs) bands (ev): -5.2447 -5.2447 -1.8528 -1.8528 1.7811 1.7811 3.6234 3.6234 4.7712 4.7712 5.6929 5.6929 6.3934 6.3934 7.0014 7.0014 7.7125 7.7125 8.5937 8.5937 10.3383 10.3383 11.0252 11.0252 12.8623 12.8623 13.5332 13.5332 k = 0.0000 0.0506 0.3642 ( 1505 PWs) bands (ev): -5.2343 -5.2343 -1.8430 -1.8430 1.6854 1.6854 3.6845 3.6845 4.7777 4.7777 5.5876 5.5876 6.4847 6.4847 7.0290 7.0290 7.7266 7.7266 8.6130 8.6130 10.3339 10.3339 11.0874 11.0874 12.7083 12.7083 13.4064 13.4064 k = 0.0000 0.0633 0.3642 ( 1507 PWs) bands (ev): -5.2209 -5.2209 -1.8304 -1.8304 1.5730 1.5730 3.7491 3.7491 4.7847 4.7847 5.4888 5.4888 6.5674 6.5674 7.0674 7.0674 7.7447 7.7447 8.6372 8.6372 10.3304 10.3304 11.1638 11.1638 12.5482 12.5482 13.2615 13.2615 k = 0.0000 0.0759 0.3642 ( 1511 PWs) bands (ev): -5.2045 -5.2045 -1.8150 -1.8150 1.4482 1.4482 3.8100 3.8100 4.7917 4.7917 5.4017 5.4017 6.6394 6.6394 7.1178 7.1178 7.7670 7.7670 8.6659 8.6659 10.3287 10.3287 11.2529 11.2529 12.3842 12.3842 13.1130 13.1130 k = 0.0000 0.0886 0.3642 ( 1510 PWs) bands (ev): -5.1851 -5.1851 -1.7969 -1.7969 1.3141 1.3141 3.8597 3.8597 4.7980 4.7980 5.3321 5.3321 6.7002 6.7002 7.1798 7.1798 7.7934 7.7934 8.6988 8.6988 10.3289 10.3289 11.3530 11.3530 12.2181 12.2181 12.9640 12.9640 k = 0.0000 0.1012 0.3642 ( 1508 PWs) bands (ev): -5.1627 -5.1627 -1.7761 -1.7761 1.1734 1.1734 3.8906 3.8906 4.8049 4.8049 5.2848 5.2848 6.7511 6.7511 7.2516 7.2516 7.8242 7.8242 8.7355 8.7355 10.3308 10.3308 11.4617 11.4617 12.0520 12.0520 12.8164 12.8164 k = 0.0000 0.1139 0.3642 ( 1508 PWs) bands (ev): -5.1374 -5.1374 -1.7525 -1.7525 1.0277 1.0277 3.8955 3.8955 4.8155 4.8155 5.2625 5.2625 6.7946 6.7946 7.3304 7.3304 7.8594 7.8594 8.7755 8.7755 10.3340 10.3340 11.5719 11.5719 11.8924 11.8924 12.6718 12.6718 k = 0.0000 0.1265 0.3642 ( 1514 PWs) bands (ev): -5.1091 -5.1091 -1.7263 -1.7263 0.8785 0.8785 3.8705 3.8705 4.8344 4.8344 5.2639 5.2639 6.8331 6.8331 7.4129 7.4129 7.8992 7.8992 8.8187 8.8187 10.3375 10.3375 11.6259 11.6259 11.7961 11.7961 12.5319 12.5319 k = 0.0000 0.1392 0.3642 ( 1517 PWs) bands (ev): -5.0779 -5.0779 -1.6974 -1.6974 0.7270 0.7270 3.8161 3.8161 4.8641 4.8641 5.2854 5.2854 6.8687 6.8687 7.4966 7.4966 7.9437 7.9437 8.8649 8.8649 10.3399 10.3399 11.5059 11.5059 11.8790 11.8790 12.3991 12.3991 k = 0.0000 0.1518 0.3642 ( 1517 PWs) bands (ev): -5.0437 -5.0437 -1.6659 -1.6659 0.5740 0.5740 3.7369 3.7369 4.9040 4.9040 5.3230 5.3230 6.9030 6.9030 7.5793 7.5793 7.9928 7.9928 8.9138 8.9138 10.3394 10.3394 11.3448 11.3448 12.0021 12.0021 12.2800 12.2800 k = 0.0000 0.1645 0.3642 ( 1516 PWs) bands (ev): -5.0066 -5.0066 -1.6320 -1.6320 0.4203 0.4203 3.6387 3.6387 4.9517 4.9517 5.3730 5.3730 6.9370 6.9370 7.6595 7.6595 8.0463 8.0463 8.9653 8.9653 10.3338 10.3338 11.1798 11.1798 12.0774 12.0774 12.2254 12.2254 k = 0.0000 0.1772 0.3642 ( 1517 PWs) bands (ev): -4.9666 -4.9666 -1.5956 -1.5956 0.2664 0.2664 3.5269 3.5269 5.0048 5.0048 5.4326 5.4326 6.9714 6.9714 7.7364 7.7364 8.1038 8.1038 9.0193 9.0193 10.3202 10.3202 11.0158 11.0158 12.0097 12.0097 12.3248 12.3248 k = 0.0000 0.1898 0.3642 ( 1519 PWs) bands (ev): -4.9237 -4.9237 -1.5570 -1.5570 0.1131 0.1131 3.4058 3.4058 5.0615 5.0615 5.4994 5.4994 7.0066 7.0066 7.8096 7.8096 8.1641 8.1641 9.0757 9.0757 10.2953 10.2953 10.8551 10.8551 11.9182 11.9182 12.4550 12.4550 k = 0.0000 0.2025 0.3642 ( 1517 PWs) bands (ev): -4.8779 -4.8779 -1.5164 -1.5164 -0.0392 -0.0392 3.2782 3.2782 5.1210 5.1210 5.5717 5.5717 7.0428 7.0428 7.8793 7.8793 8.2261 8.2261 9.1342 9.1342 10.2554 10.2554 10.7000 10.7000 11.8341 11.8341 12.5788 12.5788 k = 0.0000 0.2151 0.3642 ( 1515 PWs) bands (ev): -4.8292 -4.8292 -1.4740 -1.4740 -0.1898 -0.1898 3.1465 3.1465 5.1826 5.1826 5.6478 5.6478 7.0804 7.0804 7.9457 7.9457 8.2885 8.2885 9.1941 9.1941 10.1970 10.1970 10.5534 10.5534 11.7612 11.7612 12.6824 12.6824 k = 0.0000 0.2278 0.3642 ( 1515 PWs) bands (ev): -4.7777 -4.7777 -1.4306 -1.4306 -0.3378 -0.3378 3.0122 3.0122 5.2463 5.2463 5.7266 5.7266 7.1192 7.1192 8.0093 8.0093 8.3502 8.3502 9.2547 9.2547 10.1171 10.1171 10.4184 10.4184 11.6995 11.6995 12.7504 12.7504 k = 0.0000 0.2404 0.3642 ( 1517 PWs) bands (ev): -4.7234 -4.7234 -1.3871 -1.3871 -0.4821 -0.4821 2.8764 2.8764 5.3121 5.3121 5.8073 5.8073 7.1594 7.1594 8.0702 8.0702 8.4103 8.4103 9.3141 9.3141 10.0167 10.0167 10.2966 10.2966 11.6475 11.6475 12.7628 12.7628 k = 0.0000 0.2531 0.3642 ( 1518 PWs) bands (ev): -4.6663 -4.6663 -1.3456 -1.3456 -0.6204 -0.6204 2.7401 2.7401 5.3800 5.3800 5.8893 5.8893 7.2008 7.2008 8.1284 8.1284 8.4684 8.4684 9.3685 9.3685 9.9027 9.9027 10.1861 10.1861 11.6031 11.6031 12.7115 12.7115 k = 0.0000 0.2657 0.3642 ( 1519 PWs) bands (ev): -4.6064 -4.6064 -1.3105 -1.3105 -0.7480 -0.7480 2.6039 2.6039 5.4500 5.4500 5.9720 5.9720 7.2434 7.2434 8.1835 8.1835 8.5247 8.5247 9.4085 9.4085 9.7893 9.7893 10.0840 10.0840 11.5642 11.5642 12.6170 12.6170 k = 0.0000 0.2784 0.3642 ( 1523 PWs) bands (ev): -4.5439 -4.5439 -1.2922 -1.2922 -0.8546 -0.8546 2.4684 2.4684 5.5221 5.5221 6.0550 6.0550 7.2869 7.2869 8.2347 8.2347 8.5797 8.5797 9.4104 9.4104 9.7006 9.7006 9.9919 9.9919 11.5292 11.5292 12.5023 12.5023 k = 0.0000 0.2910 0.3642 ( 1523 PWs) bands (ev): -4.4787 -4.4787 -1.3103 -1.3103 -0.9203 -0.9203 2.3341 2.3341 5.5964 5.5964 6.1382 6.1382 7.3311 7.3311 8.2810 8.2810 8.6342 8.6342 9.3474 9.3474 9.6534 9.6534 9.9221 9.9221 11.4971 11.4971 12.3790 12.3790 k = 0.0000 0.3037 0.3642 ( 1523 PWs) bands (ev): -4.4110 -4.4110 -1.3776 -1.3776 -0.9324 -0.9324 2.2013 2.2013 5.6727 5.6727 6.2211 6.2211 7.3757 7.3757 8.3212 8.3212 8.6890 8.6890 9.2384 9.2384 9.6076 9.6076 9.8980 9.8980 11.4673 11.4673 12.2523 12.2523 k = 0.0000 0.3164 0.3642 ( 1521 PWs) bands (ev): -4.3408 -4.3408 -1.4795 -1.4795 -0.9054 -0.9054 2.0705 2.0705 5.7510 5.7510 6.3036 6.3036 7.4202 7.4202 8.3542 8.3542 8.7440 8.7440 9.1142 9.1142 9.5322 9.5322 9.9226 9.9226 11.4398 11.4398 12.1250 12.1250 k = 0.0000 0.3290 0.3642 ( 1519 PWs) bands (ev): -4.2683 -4.2683 -1.5968 -1.5968 -0.8584 -0.8584 1.9421 1.9421 5.8311 5.8311 6.3855 6.3855 7.4641 7.4641 8.3792 8.3792 8.7954 8.7954 8.9922 8.9922 9.4386 9.4386 9.9736 9.9736 11.4145 11.4145 11.9989 11.9989 k = 0.0000 0.3417 0.3642 ( 1515 PWs) bands (ev): -4.1936 -4.1936 -1.7197 -1.7197 -0.8013 -0.8013 1.8164 1.8164 5.9127 5.9127 6.4663 6.4663 7.5066 7.5066 8.3951 8.3951 8.8017 8.8017 8.9197 8.9197 9.3386 9.3386 10.0362 10.0362 11.3913 11.3913 11.8756 11.8756 k = 0.0000 0.3543 0.3642 ( 1516 PWs) bands (ev): -4.1170 -4.1170 -1.8437 -1.8437 -0.7384 -0.7384 1.6939 1.6939 5.9955 5.9955 6.5457 6.5457 7.5469 7.5469 8.4003 8.4003 8.7082 8.7082 8.9548 8.9548 9.2388 9.2388 10.1038 10.1038 11.3695 11.3695 11.7570 11.7570 k = 0.0000 0.3670 0.3642 ( 1512 PWs) bands (ev): -4.0387 -4.0387 -1.9665 -1.9665 -0.6721 -0.6721 1.5751 1.5751 6.0790 6.0790 6.6233 6.6233 7.5837 7.5837 8.3892 8.3892 8.6060 8.6060 9.0098 9.0098 9.1465 9.1465 10.1735 10.1735 11.3473 11.3473 11.6459 11.6459 k = 0.0000 0.3796 0.3642 ( 1518 PWs) bands (ev): -3.9593 -3.9593 -2.0869 -2.0869 -0.6038 -0.6038 1.4605 1.4605 6.1626 6.1626 6.6983 6.6983 7.6156 7.6156 8.3480 8.3480 8.5313 8.5313 9.0145 9.0145 9.1135 9.1135 10.2436 10.2436 11.3202 11.3202 11.5476 11.5476 k = 0.0000 0.3923 0.3642 ( 1521 PWs) bands (ev): -3.8793 -3.8793 -2.2035 -2.2035 -0.5348 -0.5348 1.3510 1.3510 6.2455 6.2455 6.7699 6.7699 7.6407 7.6407 8.2714 8.2714 8.4948 8.4948 8.9396 8.9396 9.1677 9.1677 10.3131 10.3131 11.2791 11.2791 11.4719 11.4719 k = 0.0000 0.4049 0.3642 ( 1525 PWs) bands (ev): -3.7996 -3.7996 -2.3151 -2.3151 -0.4663 -0.4663 1.2477 1.2477 6.3263 6.3263 6.8371 6.8371 7.6567 7.6567 8.1803 8.1803 8.4797 8.4797 8.8620 8.8620 9.2324 9.2324 10.3810 10.3810 11.2176 11.2176 11.4260 11.4260 k = 0.0000 0.4176 0.3642 ( 1524 PWs) bands (ev): -3.7217 -3.7217 -2.4200 -2.4200 -0.3998 -0.3998 1.1519 1.1519 6.4034 6.4034 6.8984 6.8984 7.6617 7.6617 8.0909 8.0909 8.4736 8.4736 8.7938 8.7938 9.2962 9.2962 10.4464 10.4464 11.1438 11.1438 11.4028 11.4028 k = 0.0000 0.4302 0.3642 ( 1525 PWs) bands (ev): -3.6480 -3.6480 -2.5157 -2.5157 -0.3374 -0.3374 1.0655 1.0655 6.4744 6.4744 6.9524 6.9524 7.6546 7.6546 8.0104 8.0104 8.4728 8.4728 8.7385 8.7385 9.3557 9.3557 10.5085 10.5085 11.0704 11.0704 11.3908 11.3908 k = 0.0000 0.4429 0.3642 ( 1527 PWs) bands (ev): -3.5821 -3.5821 -2.5986 -2.5986 -0.2816 -0.2816 0.9912 0.9912 6.5358 6.5358 6.9972 6.9972 7.6359 7.6359 7.9422 7.9422 8.4762 8.4762 8.6990 8.6990 9.4080 9.4080 10.5661 10.5661 11.0054 11.0054 11.3837 11.3837 k = 0.0000 0.4555 0.3642 ( 1524 PWs) bands (ev): -3.5294 -3.5294 -2.6630 -2.6630 -0.2359 -0.2359 0.9322 0.9322 6.5833 6.5833 7.0316 7.0316 7.6083 7.6083 7.8890 7.8890 8.4835 8.4835 8.6770 8.6770 9.4503 9.4503 10.6180 10.6180 10.9542 10.9542 11.3783 11.3783 k = 0.0000 0.4555 0.3642 ( 1524 PWs) bands (ev): -3.5294 -3.5294 -2.6630 -2.6630 -0.2359 -0.2359 0.9322 0.9322 6.5833 6.5833 7.0316 7.0316 7.6083 7.6083 7.8890 7.8890 8.4835 8.4835 8.6770 8.6770 9.4503 9.4503 10.6180 10.6180 10.9542 10.9542 11.3783 11.3783 k = 0.0000 0.4613 0.3558 ( 1522 PWs) bands (ev): -3.5114 -3.5114 -2.6784 -2.6784 -0.2271 -0.2271 0.9000 0.9000 6.6012 6.6012 7.0896 7.0896 7.5655 7.5655 7.8717 7.8717 8.5159 8.5159 8.6833 8.6833 9.4570 9.4570 10.6438 10.6438 10.9282 10.9282 11.3885 11.3885 k = 0.0000 0.4671 0.3475 ( 1522 PWs) bands (ev): -3.4982 -3.4982 -2.6898 -2.6898 -0.2203 -0.2203 0.8765 0.8765 6.6142 6.6142 7.1406 7.1406 7.5246 7.5246 7.8592 7.8592 8.5398 8.5398 8.6878 8.6878 9.4620 9.4620 10.6638 10.6638 10.9090 10.9090 11.3981 11.3981 k = 0.0000 0.4729 0.3391 ( 1522 PWs) bands (ev): -3.4901 -3.4901 -2.6968 -2.6968 -0.2160 -0.2160 0.8621 0.8621 6.6220 6.6220 7.1785 7.1785 7.4927 7.4927 7.8516 7.8516 8.5545 8.5545 8.6904 8.6904 9.4651 9.4651 10.6766 10.6766 10.8972 10.8972 11.4051 11.4051 k = 0.0000 0.4787 0.3307 ( 1522 PWs) bands (ev): -3.4873 -3.4873 -2.6992 -2.6992 -0.2145 -0.2145 0.8573 0.8573 6.6246 6.6246 7.1931 7.1931 7.4799 7.4799 7.8491 7.8491 8.5595 8.5595 8.6913 8.6913 9.4662 9.4662 10.6810 10.6810 10.8933 10.8933 11.4076 11.4076 k = 0.0000 0.4787 0.3307 ( 1522 PWs) bands (ev): -3.4873 -3.4873 -2.6992 -2.6992 -0.2145 -0.2145 0.8573 0.8573 6.6246 6.6246 7.1931 7.1931 7.4799 7.4799 7.8491 7.8491 8.5595 8.5595 8.6913 8.6913 9.4662 9.4662 10.6810 10.6810 10.8933 10.8933 11.4076 11.4076 k = 0.0128 0.4787 0.3307 ( 1520 PWs) bands (ev): -3.4859 -3.4859 -2.6979 -2.6979 -0.2132 -0.2132 0.8585 0.8585 6.5617 6.5617 7.2212 7.2212 7.4491 7.4491 7.8756 7.8756 8.5567 8.5567 8.7211 8.7211 9.4714 9.4714 10.5929 10.5929 10.9498 10.9498 11.4439 11.4439 k = 0.0256 0.4787 0.3307 ( 1520 PWs) bands (ev): -3.4816 -3.4816 -2.6941 -2.6941 -0.2094 -0.2094 0.8624 0.8624 6.4156 6.4156 7.1902 7.1902 7.4629 7.4629 7.9218 7.9218 8.5528 8.5528 8.8066 8.8066 9.4864 9.4864 10.4335 10.4335 11.0201 11.0201 11.5480 11.5480 k = 0.0385 0.4787 0.3307 ( 1512 PWs) bands (ev): -3.4743 -3.4743 -2.6877 -2.6877 -0.2029 -0.2029 0.8687 0.8687 6.2353 6.2353 7.0501 7.0501 7.5541 7.5541 7.9558 7.9558 8.5595 8.5595 8.9376 8.9376 9.5097 9.5097 10.2601 10.2601 11.0668 11.0668 11.7008 11.7008 k = 0.0513 0.4787 0.3307 ( 1510 PWs) bands (ev): -3.4642 -3.4642 -2.6787 -2.6787 -0.1939 -0.1939 0.8776 0.8776 6.0411 6.0411 6.8750 6.8750 7.6293 7.6293 7.9756 7.9756 8.5927 8.5927 9.1006 9.1006 9.5389 9.5389 10.0872 10.0872 11.0999 11.0999 11.8801 11.8801 k = 0.0641 0.4787 0.3307 ( 1516 PWs) bands (ev): -3.4513 -3.4513 -2.6673 -2.6673 -0.1824 -0.1824 0.8889 0.8889 5.8411 5.8411 6.6874 6.6874 7.6496 7.6496 7.9893 7.9893 8.6645 8.6645 9.2835 9.2835 9.5691 9.5691 9.9262 9.9262 11.1286 11.1286 12.0720 12.0720 k = 0.0769 0.4787 0.3307 ( 1510 PWs) bands (ev): -3.4355 -3.4355 -2.6533 -2.6533 -0.1683 -0.1683 0.9027 0.9027 5.6390 5.6390 6.4944 6.4944 7.6114 7.6114 7.9983 7.9983 8.7726 8.7726 9.4709 9.4709 9.5827 9.5827 9.8077 9.8077 11.1578 11.1578 12.2688 12.2688 k = 0.0897 0.4787 0.3307 ( 1512 PWs) bands (ev): -3.4168 -3.4168 -2.6369 -2.6369 -0.1518 -0.1518 0.9188 0.9188 5.4367 5.4367 6.2991 6.2991 7.5307 7.5307 7.9968 7.9968 8.9017 8.9017 9.4886 9.4886 9.6870 9.6870 9.8012 9.8012 11.1903 11.1903 12.4642 12.4642 k = 0.1026 0.4787 0.3307 ( 1514 PWs) bands (ev): -3.3954 -3.3954 -2.6181 -2.6181 -0.1328 -0.1328 0.9372 0.9372 5.2355 5.2355 6.1034 6.1034 7.4229 7.4229 7.9808 7.9808 9.0305 9.0305 9.3751 9.3751 9.8302 9.8302 9.9284 9.9284 11.2279 11.2279 12.6488 12.6489 k = 0.1154 0.4787 0.3307 ( 1512 PWs) bands (ev): -3.3711 -3.3711 -2.5968 -2.5968 -0.1114 -0.1114 0.9578 0.9578 5.0363 5.0363 5.9085 5.9085 7.2978 7.2978 7.9479 7.9479 9.1231 9.1231 9.2842 9.2842 9.9486 9.9486 10.1269 10.1269 11.2727 11.2727 12.8064 12.8064 k = 0.1282 0.4787 0.3307 ( 1514 PWs) bands (ev): -3.3441 -3.3441 -2.5733 -2.5733 -0.0876 -0.0876 0.9805 0.9805 4.8396 4.8396 5.7150 5.7150 7.1613 7.1613 7.8957 7.8957 9.0957 9.0957 9.3084 9.3084 10.0934 10.0934 10.3312 10.3312 11.3273 11.3273 12.9274 12.9274 k = 0.1410 0.4787 0.3307 ( 1508 PWs) bands (ev): -3.3143 -3.3143 -2.5475 -2.5475 -0.0615 -0.0615 1.0051 1.0051 4.6461 4.6461 5.5237 5.5237 7.0170 7.0170 7.8226 7.8226 9.0221 9.0221 9.3788 9.3788 10.2656 10.2656 10.5302 10.5302 11.3951 11.3951 13.0212 13.0212 k = 0.1538 0.4787 0.3307 ( 1506 PWs) bands (ev): -3.2818 -3.2818 -2.5194 -2.5194 -0.0332 -0.0332 1.0314 1.0314 4.4562 4.4562 5.3349 5.3349 6.8675 6.8675 7.7285 7.7285 8.9617 8.9617 9.4419 9.4419 10.4577 10.4577 10.7187 10.7187 11.4811 11.4811 13.0979 13.0979 k = 0.1667 0.4787 0.3307 ( 1510 PWs) bands (ev): -3.2466 -3.2466 -2.4893 -2.4893 -0.0028 -0.0028 1.0593 1.0593 4.2704 4.2704 5.1490 5.1490 6.7146 6.7146 7.6153 7.6153 8.9208 8.9208 9.4952 9.4952 10.6593 10.6593 10.8934 10.8934 11.5907 11.5907 13.1640 13.1640 k = 0.1795 0.4787 0.3307 ( 1510 PWs) bands (ev): -3.2088 -3.2088 -2.4572 -2.4572 0.0297 0.0297 1.0883 1.0883 4.0892 4.0892 4.9664 4.9664 6.5596 6.5596 7.4867 7.4867 8.8980 8.8980 9.5413 9.5413 10.8557 10.8557 11.0598 11.0598 11.7273 11.7273 13.2239 13.2239 k = 0.1923 0.4787 0.3307 ( 1506 PWs) bands (ev): -3.1685 -3.1685 -2.4232 -2.4232 0.0641 0.0641 1.1183 1.1183 3.9130 3.9130 4.7873 4.7873 6.4035 6.4035 7.3463 7.3463 8.8903 8.8903 9.5824 9.5824 11.0227 11.0227 11.2387 11.2387 11.8892 11.8892 13.2805 13.2805 k = 0.2051 0.4787 0.3307 ( 1508 PWs) bands (ev): -3.1256 -3.1256 -2.3874 -2.3874 0.1004 0.1004 1.1487 1.1487 3.7426 3.7426 4.6122 4.6122 6.2473 6.2473 7.1977 7.1977 8.8947 8.8947 9.6199 9.6199 11.1478 11.1478 11.4447 11.4447 12.0705 12.0705 13.3359 13.3359 k = 0.2179 0.4787 0.3307 ( 1506 PWs) bands (ev): -3.0803 -3.0803 -2.3499 -2.3499 0.1382 0.1382 1.1790 1.1790 3.5785 3.5785 4.4412 4.4412 6.0917 6.0917 7.0438 7.0438 8.9087 8.9087 9.6550 9.6550 11.2447 11.2447 11.6678 11.6678 12.2639 12.2639 13.3917 13.3917 k = 0.2308 0.4787 0.3307 ( 1508 PWs) bands (ev): -3.0326 -3.0326 -2.3111 -2.3111 0.1776 0.1776 1.2084 1.2084 3.4217 3.4217 4.2746 4.2746 5.9373 5.9373 6.8866 6.8866 8.9302 8.9302 9.6881 9.6881 11.3270 11.3270 11.8969 11.8969 12.4633 12.4633 13.4489 13.4489 k = 0.2436 0.4787 0.3307 ( 1510 PWs) bands (ev): -2.9826 -2.9826 -2.2709 -2.2709 0.2182 0.2182 1.2361 1.2361 3.2732 3.2732 4.1129 4.1129 5.7845 5.7845 6.7277 6.7277 8.9578 8.9578 9.7196 9.7196 11.4020 11.4020 12.1258 12.1258 12.6641 12.6641 13.5086 13.5086 k = 0.2564 0.4787 0.3307 ( 1514 PWs) bands (ev): -2.9304 -2.9304 -2.2297 -2.2297 0.2598 0.2598 1.2609 1.2609 3.1341 3.1341 3.9564 3.9564 5.6340 5.6340 6.5684 6.5684 8.9903 8.9903 9.7498 9.7498 11.4734 11.4734 12.3499 12.3499 12.8625 12.8625 13.5714 13.5714 k = 0.2692 0.4787 0.3307 ( 1512 PWs) bands (ev): -2.8761 -2.8761 -2.1878 -2.1878 0.3021 0.3021 1.2815 1.2815 3.0060 3.0060 3.8055 3.8055 5.4862 5.4862 6.4095 6.4095 9.0269 9.0269 9.7786 9.7786 11.5432 11.5432 12.5649 12.5649 13.0554 13.0554 13.6379 13.6379 k = 0.2821 0.4787 0.3307 ( 1512 PWs) bands (ev): -2.8199 -2.8199 -2.1453 -2.1453 0.3448 0.3448 1.2962 1.2962 2.8905 2.8905 3.6606 3.6606 5.3417 5.3417 6.2518 6.2518 9.0668 9.0668 9.8061 9.8061 11.6125 11.6125 12.7659 12.7659 13.2399 13.2399 13.7081 13.7081 k = 0.2949 0.4787 0.3307 ( 1512 PWs) bands (ev): -2.7619 -2.7619 -2.1027 -2.1027 0.3876 0.3876 1.3032 1.3032 2.7897 2.7897 3.5222 3.5222 5.2008 5.2008 6.0958 6.0958 9.1096 9.1096 9.8320 9.8320 11.6821 11.6821 12.9475 12.9475 13.4129 13.4129 13.7797 13.7797 k = 0.3077 0.4787 0.3307 ( 1514 PWs) bands (ev): -2.7023 -2.7023 -2.0603 -2.0603 0.4299 0.4299 1.3008 1.3008 2.7052 2.7052 3.3910 3.3910 5.0642 5.0642 5.9419 5.9419 9.1547 9.1547 9.8562 9.8562 11.7524 11.7524 13.1045 13.1045 13.5707 13.5707 13.8470 13.8470 k = 0.3205 0.4787 0.3307 ( 1510 PWs) bands (ev): -2.6412 -2.6412 -2.0185 -2.0185 0.4713 0.4713 1.2876 1.2876 2.6385 2.6385 3.2674 3.2674 4.9324 4.9324 5.7905 5.7905 9.2017 9.2017 9.8784 9.8784 11.8238 11.8238 13.2338 13.2338 13.7090 13.7090 13.9002 13.9002 k = 0.3333 0.4787 0.3307 ( 1510 PWs) bands (ev): -2.5789 -2.5789 -1.9780 -1.9780 0.5112 0.5112 1.2632 1.2632 2.5901 2.5901 3.1523 3.1523 4.8061 4.8061 5.6421 5.6421 9.2501 9.2501 9.8985 9.8985 11.8962 11.8962 13.3342 13.3342 13.8230 13.8230 13.9321 13.9321 k = 0.3462 0.4787 0.3307 ( 1510 PWs) bands (ev): -2.5157 -2.5157 -1.9391 -1.9391 0.5491 0.5491 1.2280 1.2280 2.5593 2.5593 3.0463 3.0463 4.6860 4.6860 5.4969 5.4969 9.2997 9.2997 9.9162 9.9162 11.9698 11.9698 13.4060 13.4060 13.9004 13.9004 13.9549 13.9549 k = 0.3590 0.4787 0.3307 ( 1506 PWs) bands (ev): -2.4519 -2.4519 -1.9026 -1.9026 0.5842 0.5842 1.1838 1.1838 2.5441 2.5441 2.9502 2.9502 4.5732 4.5732 5.3553 5.3553 9.3500 9.3500 9.9311 9.9311 12.0446 12.0446 13.4493 13.4493 13.9194 13.9194 14.0016 14.0016 k = 0.3718 0.4787 0.3307 ( 1510 PWs) bands (ev): -2.3877 -2.3877 -1.8691 -1.8691 0.6160 0.6160 1.1332 1.1332 2.5417 2.5417 2.8647 2.8647 4.4685 4.4685 5.2177 5.2177 9.4007 9.4007 9.9429 9.9429 12.1205 12.1205 13.4641 13.4641 13.9210 13.9210 14.0445 14.0445 k = 0.3846 0.4787 0.3307 ( 1512 PWs) bands (ev): -2.3236 -2.3236 -1.8393 -1.8393 0.6438 0.6438 1.0790 1.0790 2.5489 2.5489 2.7907 2.7907 4.3734 4.3734 5.0843 5.0843 9.4514 9.4514 9.9513 9.9513 12.1974 12.1974 13.4527 13.4527 13.9264 13.9264 14.0716 14.0716 k = 0.3974 0.4787 0.3307 ( 1514 PWs) bands (ev): -2.2601 -2.2601 -1.8140 -1.8140 0.6674 0.6674 1.0239 1.0239 2.5622 2.5622 2.7287 2.7287 4.2893 4.2893 4.9557 4.9557 9.5018 9.5018 9.9561 9.9561 12.2751 12.2751 13.4204 13.4204 13.9372 13.9372 14.0849 14.0849 k = 0.4103 0.4787 0.3307 ( 1504 PWs) bands (ev): -2.1976 -2.1976 -1.7939 -1.7939 0.6864 0.6864 0.9704 0.9704 2.5782 2.5782 2.6790 2.6790 4.2178 4.2178 4.8323 4.8323 9.5514 9.5514 9.9569 9.9569 12.3535 12.3535 13.3735 13.3735 13.9506 13.9506 14.0875 14.0875 k = 0.4231 0.4787 0.3307 ( 1504 PWs) bands (ev): -2.1368 -2.1368 -1.7798 -1.7798 0.7010 0.7010 0.9205 0.9205 2.5934 2.5934 2.6421 2.6421 4.1607 4.1607 4.7147 4.7147 9.5998 9.5998 9.9537 9.9537 12.4323 12.4323 13.3173 13.3173 13.9635 13.9635 14.0827 14.0827 k = 0.4359 0.4787 0.3307 ( 1510 PWs) bands (ev): -2.0782 -2.0782 -1.7723 -1.7723 0.7117 0.7117 0.8757 0.8757 2.6017 2.6017 2.6211 2.6211 4.1198 4.1198 4.6036 4.6036 9.6466 9.6466 9.9461 9.9461 12.5113 12.5113 13.2551 13.2551 13.9744 13.9744 14.0732 14.0732 k = 0.4487 0.4787 0.3307 ( 1512 PWs) bands (ev): -2.0226 -2.0226 -1.7720 -1.7720 0.7193 0.7193 0.8370 0.8370 2.5949 2.5949 2.6215 2.6215 4.0964 4.0964 4.4999 4.4999 9.6914 9.6914 9.9341 9.9341 12.5903 12.5903 13.1888 13.1888 13.9831 13.9831 14.0611 14.0611 k = 0.4615 0.4787 0.3307 ( 1516 PWs) bands (ev): -1.9708 -1.9708 -1.7791 -1.7791 0.7251 0.7251 0.8049 0.8049 2.5900 2.5900 2.6237 2.6237 4.0913 4.0913 4.4046 4.4046 9.7338 9.7338 9.9178 9.9178 12.6690 12.6690 13.1197 13.1197 13.9903 13.9903 14.0479 14.0479 k = 0.4744 0.4787 0.3307 ( 1516 PWs) bands (ev): -1.9234 -1.9234 -1.7938 -1.7938 0.7305 0.7305 0.7795 0.7795 2.5914 2.5914 2.6215 2.6215 4.1046 4.1046 4.3190 4.3190 9.7735 9.7735 9.8970 9.8970 12.7471 12.7471 13.0483 13.0483 13.9969 13.9969 14.0349 14.0349 k = 0.4872 0.4787 0.3307 ( 1514 PWs) bands (ev): -1.8814 -1.8814 -1.8160 -1.8160 0.7372 0.7372 0.7603 0.7603 2.5977 2.5977 2.6152 2.6152 4.1355 4.1355 4.2444 4.2444 9.8099 9.8099 9.8720 9.8720 12.8243 12.8243 12.9751 12.9751 14.0041 14.0041 14.0230 14.0230 k = 0.5000 0.4787 0.3307 ( 1512 PWs) bands (ev): -1.8453 -1.8453 -1.8453 -1.8453 0.7466 0.7466 0.7466 0.7466 2.6065 2.6065 2.6065 2.6065 4.1827 4.1827 4.1827 4.1827 9.8428 9.8428 9.8428 9.8428 12.9004 12.9004 12.9004 12.9004 14.0127 14.0127 14.0127 14.0127 k = 0.5000 0.4787 0.3307 ( 1512 PWs) bands (ev): -1.8453 -1.8453 -1.8453 -1.8453 0.7466 0.7466 0.7466 0.7466 2.6065 2.6065 2.6065 2.6065 4.1827 4.1827 4.1827 4.1827 9.8428 9.8428 9.8428 9.8428 12.9004 12.9004 12.9004 12.9004 14.0127 14.0127 14.0127 14.0127 k = 0.5000 0.4845 0.3224 ( 1512 PWs) bands (ev): -1.8461 -1.8461 -1.8461 -1.8461 0.7462 0.7462 0.7467 0.7467 2.6071 2.6071 2.6073 2.6073 4.1860 4.1860 4.1862 4.1862 9.8378 9.8378 9.8397 9.8397 12.8838 12.8838 12.8921 12.8921 14.0092 14.0092 14.0257 14.0257 k = 0.5000 0.4902 0.3140 ( 1514 PWs) bands (ev): -1.8485 -1.8485 -1.8484 -1.8484 0.7454 0.7454 0.7464 0.7464 2.6092 2.6092 2.6097 2.6097 4.1961 4.1961 4.1966 4.1966 9.8246 9.8246 9.8283 9.8283 12.8439 12.8439 12.8597 12.8597 14.0148 14.0148 14.0476 14.0476 k = 0.5000 0.4960 0.3056 ( 1514 PWs) bands (ev): -1.8524 -1.8524 -1.8523 -1.8523 0.7443 0.7443 0.7457 0.7457 2.6128 2.6128 2.6135 2.6135 4.2129 4.2129 4.2137 4.2137 9.8034 9.8034 9.8087 9.8087 12.7837 12.7837 12.8055 12.8055 14.0285 14.0285 14.0775 14.0775 k = 0.5000 0.5018 0.2973 ( 1514 PWs) bands (ev): -1.8578 -1.8578 -1.8578 -1.8578 0.7429 0.7429 0.7448 0.7448 2.6180 2.6180 2.6189 2.6189 4.2364 4.2364 4.2375 4.2375 9.7745 9.7745 9.7810 9.7810 12.7072 12.7072 12.7333 12.7333 14.0490 14.0490 14.1138 14.1138 k = 0.5000 0.5018 0.2973 ( 1514 PWs) bands (ev): -1.8578 -1.8578 -1.8578 -1.8578 0.7429 0.7429 0.7448 0.7448 2.6180 2.6180 2.6189 2.6189 4.2364 4.2364 4.2375 4.2375 9.7745 9.7745 9.7810 9.7810 12.7072 12.7072 12.7333 12.7333 14.0490 14.0490 14.1138 14.1138 k = 0.5000 0.5009 0.2845 ( 1512 PWs) bands (ev): -1.8601 -1.8601 -1.8600 -1.8600 0.7354 0.7354 0.7381 0.7381 2.6333 2.6333 2.6359 2.6359 4.2564 4.2564 4.2573 4.2573 9.7021 9.7021 9.7171 9.7171 12.5958 12.5958 12.6291 12.6291 14.1078 14.1078 14.1986 14.1986 k = 0.5000 0.5000 0.2718 ( 1508 PWs) bands (ev): -1.8635 -1.8635 -1.8634 -1.8634 0.7269 0.7269 0.7303 0.7303 2.6538 2.6538 2.6581 2.6581 4.2823 4.2823 4.2830 4.2830 9.6086 9.6086 9.6310 9.6310 12.4678 12.4678 12.5066 12.5066 14.1909 14.1909 14.3052 14.3052 k = 0.5000 0.4991 0.2591 ( 1506 PWs) bands (ev): -1.8681 -1.8681 -1.8679 -1.8679 0.7174 0.7174 0.7215 0.7215 2.6795 2.6795 2.6853 2.6853 4.3137 4.3137 4.3144 4.3144 9.4973 9.4973 9.5260 9.5260 12.3270 12.3270 12.3699 12.3699 14.2956 14.2956 14.4317 14.4317 k = 0.5000 0.4982 0.2464 ( 1504 PWs) bands (ev): -1.8737 -1.8737 -1.8735 -1.8735 0.7072 0.7072 0.7118 0.7118 2.7105 2.7105 2.7176 2.7176 4.3504 4.3504 4.3511 4.3511 9.3715 9.3715 9.4053 9.4053 12.1767 12.1767 12.2226 12.2226 14.4183 14.4183 14.5750 14.5750 k = 0.5000 0.4974 0.2337 ( 1502 PWs) bands (ev): -1.8803 -1.8803 -1.8800 -1.8800 0.6962 0.6962 0.7013 0.7013 2.7465 2.7465 2.7547 2.7547 4.3920 4.3920 4.3929 4.3929 9.2342 9.2342 9.2722 9.2722 12.0200 12.0200 12.0678 12.0678 14.5547 14.5547 14.7315 14.7315 k = 0.5000 0.4965 0.2209 ( 1506 PWs) bands (ev): -1.8877 -1.8877 -1.8873 -1.8873 0.6846 0.6846 0.6901 0.6901 2.7875 2.7875 2.7967 2.7967 4.4381 4.4381 4.4394 4.4394 9.0879 9.0879 9.1294 9.1294 11.8593 11.8593 11.9082 11.9082 14.7005 14.7005 14.8970 14.8970 k = 0.5000 0.4956 0.2082 ( 1500 PWs) bands (ev): -1.8958 -1.8958 -1.8954 -1.8954 0.6725 0.6725 0.6782 0.6782 2.8334 2.8334 2.8433 2.8433 4.4884 4.4884 4.4902 4.4902 8.9352 8.9352 8.9794 8.9794 11.6964 11.6964 11.7458 11.7458 14.8510 14.8510 15.0667 15.0667 k = 0.5000 0.4947 0.1955 ( 1502 PWs) bands (ev): -1.9045 -1.9045 -1.9040 -1.9040 0.6600 0.6600 0.6659 0.6659 2.8839 2.8839 2.8943 2.8943 4.5423 4.5423 4.5448 4.5448 8.7779 8.7779 8.8243 8.8243 11.5330 11.5330 11.5825 11.5825 15.0017 15.0017 15.2351 15.2351 k = 0.5000 0.4938 0.1828 ( 1502 PWs) bands (ev): -1.9136 -1.9136 -1.9131 -1.9131 0.6473 0.6473 0.6533 0.6533 2.9387 2.9387 2.9495 2.9495 4.5995 4.5995 4.6029 4.6029 8.6177 8.6177 8.6660 8.6660 11.3704 11.3704 11.4195 11.4195 15.1479 15.1479 15.3958 15.3958 k = 0.5000 0.4929 0.1701 ( 1502 PWs) bands (ev): -1.9230 -1.9230 -1.9226 -1.9226 0.6345 0.6345 0.6404 0.6404 2.9977 2.9977 3.0086 3.0086 4.6593 4.6593 4.6638 4.6638 8.4562 8.4562 8.5059 8.5059 11.2098 11.2098 11.2582 11.2582 15.2854 15.2854 15.5419 15.5419 k = 0.5000 0.4920 0.1573 ( 1500 PWs) bands (ev): -1.9326 -1.9326 -1.9322 -1.9322 0.6217 0.6217 0.6275 0.6275 3.0603 3.0603 3.0713 3.0713 4.7214 4.7214 4.7271 4.7271 8.2947 8.2947 8.3455 8.3455 11.0522 11.0522 11.0996 11.0996 15.4102 15.4102 15.6669 15.6669 k = 0.5000 0.4911 0.1446 ( 1504 PWs) bands (ev): -1.9423 -1.9423 -1.9418 -1.9418 0.6090 0.6090 0.6146 0.6146 3.1263 3.1263 3.1371 3.1371 4.7850 4.7850 4.7921 4.7921 8.1343 8.1343 8.1861 8.1861 10.8985 10.8985 10.9446 10.9446 15.5199 15.5199 15.7673 15.7673 k = 0.5000 0.4902 0.1319 ( 1504 PWs) bands (ev): -1.9519 -1.9519 -1.9514 -1.9514 0.5965 0.5965 0.6019 0.6019 3.1950 3.1950 3.2055 3.2055 4.8496 4.8496 4.8584 4.8584 7.9762 7.9762 8.0287 8.0287 10.7496 10.7496 10.7941 10.7941 15.6132 15.6132 15.8432 15.8432 k = 0.5000 0.4893 0.1192 ( 1506 PWs) bands (ev): -1.9612 -1.9612 -1.9607 -1.9607 0.5845 0.5845 0.5896 0.5896 3.2659 3.2659 3.2759 3.2759 4.9145 4.9145 4.9251 4.9251 7.8214 7.8214 7.8743 7.8743 10.6063 10.6063 10.6491 10.6491 15.6903 15.6903 15.8978 15.8978 k = 0.5000 0.4885 0.1064 ( 1504 PWs) bands (ev): -1.9703 -1.9703 -1.9698 -1.9698 0.5730 0.5730 0.5778 0.5778 3.3384 3.3384 3.3478 3.3478 4.9791 4.9791 4.9915 4.9915 7.6710 7.6710 7.7242 7.7242 10.4695 10.4695 10.5103 10.5103 15.7527 15.7527 15.9357 15.9357 k = 0.5000 0.4876 0.0937 ( 1506 PWs) bands (ev): -1.9789 -1.9789 -1.9784 -1.9784 0.5621 0.5621 0.5665 0.5665 3.4115 3.4115 3.4202 3.4202 5.0425 5.0425 5.0569 5.0569 7.5262 7.5262 7.5792 7.5792 10.3401 10.3401 10.3786 10.3786 15.8024 15.8024 15.9610 15.9610 k = 0.5000 0.4867 0.0810 ( 1504 PWs) bands (ev): -1.9870 -1.9870 -1.9866 -1.9866 0.5519 0.5519 0.5560 0.5560 3.4844 3.4844 3.4924 3.4924 5.1040 5.1040 5.1204 5.1204 7.3881 7.3881 7.4406 7.4406 10.2190 10.2190 10.2550 10.2550 15.8416 15.8416 15.9774 15.9774 k = 0.5000 0.4858 0.0683 ( 1500 PWs) bands (ev): -1.9944 -1.9944 -1.9941 -1.9941 0.5426 0.5426 0.5463 0.5463 3.5560 3.5560 3.5631 3.5631 5.1627 5.1627 5.1810 5.1810 7.2581 7.2581 7.3096 7.3096 10.1072 10.1072 10.1403 10.1403 15.8725 15.8725 15.9873 15.9873 k = 0.5000 0.4849 0.0556 ( 1498 PWs) bands (ev): -2.0012 -2.0012 -2.0009 -2.0009 0.5342 0.5342 0.5374 0.5374 3.6251 3.6251 3.6312 3.6312 5.2180 5.2180 5.2377 5.2377 7.1377 7.1377 7.1875 7.1875 10.0056 10.0056 10.0356 10.0356 15.8967 15.8967 15.9926 15.9926 k = 0.5000 0.4840 0.0428 ( 1490 PWs) bands (ev): -2.0072 -2.0072 -2.0070 -2.0070 0.5267 0.5267 0.5296 0.5296 3.6901 3.6901 3.6952 3.6952 5.2688 5.2688 5.2894 5.2894 7.0286 7.0286 7.0756 7.0756 9.9152 9.9152 9.9417 9.9417 15.9159 15.9159 15.9947 15.9947 k = 0.5000 0.4831 0.0301 ( 1490 PWs) bands (ev): -2.0125 -2.0125 -2.0122 -2.0122 0.5204 0.5204 0.5227 0.5227 3.7495 3.7495 3.7537 3.7537 5.3144 5.3144 5.3349 5.3349 6.9325 6.9325 6.9756 6.9756 9.8371 9.8371 9.8598 9.8598 15.9312 15.9312 15.9945 15.9945 k = 0.5000 0.4822 0.0174 ( 1488 PWs) bands (ev): -2.0168 -2.0168 -2.0166 -2.0166 0.5151 0.5151 0.5170 0.5170 3.8016 3.8016 3.8048 3.8048 5.3539 5.3539 5.3732 5.3732 6.8514 6.8514 6.8891 6.8891 9.7720 9.7720 9.7906 9.7906 15.9435 15.9435 15.9926 15.9926 k = 0.5000 0.4813 0.0047 ( 1486 PWs) bands (ev): -2.0202 -2.0202 -2.0200 -2.0200 0.5111 0.5111 0.5125 0.5125 3.8446 3.8446 3.8469 3.8469 5.3867 5.3867 5.4032 5.4032 6.7874 6.7874 6.8178 6.8178 9.7210 9.7210 9.7352 9.7352 15.9536 15.9536 15.9896 15.9896 k = 0.5000 0.4805-0.0080 ( 1488 PWs) bands (ev): -2.0226 -2.0226 -2.0225 -2.0225 0.5082 0.5082 0.5092 0.5092 3.8768 3.8768 3.8783 3.8783 5.4119 5.4119 5.4241 5.4241 6.7420 6.7420 6.7635 6.7635 9.6847 9.6847 9.6943 9.6943 15.9620 15.9620 15.9856 15.9856 k = 0.5000 0.4796-0.0208 ( 1486 PWs) bands (ev): -2.0241 -2.0241 -2.0240 -2.0240 0.5066 0.5066 0.5071 0.5071 3.8969 3.8969 3.8977 3.8977 5.4288 5.4288 5.4353 5.4353 6.7166 6.7166 6.7278 6.7278 9.6637 9.6637 9.6685 9.6685 15.9692 15.9692 15.9809 15.9809 k = 0.5000 0.4787-0.0335 ( 1480 PWs) bands (ev): -2.0245 -2.0245 -2.0245 -2.0245 0.5062 0.5062 0.5062 0.5062 3.9040 3.9040 3.9040 3.9040 5.4368 5.4368 5.4368 5.4368 6.7119 6.7119 6.7119 6.7119 9.6583 9.6583 9.6583 9.6583 15.9755 15.9755 15.9755 15.9755 k = 0.5000 0.4787-0.0335 ( 1480 PWs) bands (ev): -2.0245 -2.0245 -2.0245 -2.0245 0.5062 0.5062 0.5062 0.5062 3.9040 3.9040 3.9040 3.9040 5.4368 5.4368 5.4368 5.4368 6.7119 6.7119 6.7119 6.7119 9.6583 9.6583 9.6583 9.6583 15.9755 15.9755 15.9755 15.9755 k = 0.4872 0.4787-0.0335 ( 1484 PWs) bands (ev): -2.0527 -2.0527 -2.0043 -2.0043 0.5027 0.5027 0.5210 0.5210 3.8974 3.8974 3.9009 3.9009 5.4192 5.4192 5.4696 5.4696 6.6817 6.6817 6.7405 6.7405 9.6143 9.6143 9.7126 9.7126 15.9478 15.9478 15.9752 15.9752 k = 0.4744 0.4787-0.0335 ( 1486 PWs) bands (ev): -2.0883 -2.0883 -1.9924 -1.9924 0.5111 0.5111 0.5462 0.5462 3.8809 3.8809 3.8892 3.8892 5.4163 5.4163 5.5169 5.5169 6.6513 6.6513 6.7664 6.7664 9.5814 9.5814 9.7767 9.7767 15.8934 15.8934 15.9464 15.9464 k = 0.4615 0.4787-0.0335 ( 1494 PWs) bands (ev): -2.1303 -2.1303 -1.9891 -1.9891 0.5315 0.5315 0.5808 0.5808 3.8552 3.8552 3.8706 3.8706 5.4263 5.4263 5.5777 5.5777 6.6225 6.6225 6.7886 6.7886 9.5601 9.5601 9.8498 9.8498 15.8134 15.8134 15.8897 15.8897 k = 0.4487 0.4787-0.0335 ( 1496 PWs) bands (ev): -2.1780 -2.1780 -1.9941 -1.9941 0.5639 0.5639 0.6235 0.6235 3.8213 3.8213 3.8472 3.8472 5.4466 5.4466 5.6502 5.6502 6.5975 6.5975 6.8068 6.8068 9.5506 9.5506 9.9313 9.9313 15.7088 15.7088 15.8071 15.8071 k = 0.4359 0.4787-0.0335 ( 1494 PWs) bands (ev): -2.2303 -2.2303 -2.0070 -2.0070 0.6078 0.6078 0.6729 0.6729 3.7808 3.7808 3.8214 3.8214 5.4736 5.4736 5.7324 5.7324 6.5788 6.5788 6.8208 6.8208 9.5531 9.5531 10.0205 10.0205 15.5802 15.5802 15.7020 15.7020 k = 0.4231 0.4787-0.0335 ( 1498 PWs) bands (ev): -2.2864 -2.2864 -2.0272 -2.0272 0.6624 0.6624 0.7278 0.7278 3.7356 3.7356 3.7952 3.7952 5.5032 5.5032 5.8221 5.8221 6.5696 6.5696 6.8310 6.8310 9.5677 9.5677 10.1169 10.1169 15.4288 15.4288 15.5773 15.5773 k = 0.4103 0.4787-0.0335 ( 1496 PWs) bands (ev): -2.3455 -2.3455 -2.0538 -2.0538 0.7267 0.7267 0.7865 0.7865 3.6875 3.6875 3.7706 3.7706 5.5310 5.5310 5.9172 5.9172 6.5731 6.5731 6.8385 6.8385 9.5941 9.5941 10.2198 10.2198 15.2566 15.2566 15.4359 15.4359 k = 0.3974 0.4787-0.0335 ( 1494 PWs) bands (ev): -2.4067 -2.4067 -2.0859 -2.0859 0.7996 0.7996 0.8478 0.8478 3.6382 3.6382 3.7495 3.7495 5.5530 5.5530 6.0148 6.0148 6.5925 6.5925 6.8449 6.8449 9.6317 9.6317 10.3287 10.3287 15.0660 15.0660 15.2795 15.2795 k = 0.3846 0.4787-0.0335 ( 1492 PWs) bands (ev): -2.4693 -2.4693 -2.1228 -2.1228 0.8796 0.8796 0.9104 0.9104 3.5894 3.5894 3.7335 3.7335 5.5659 5.5659 6.1115 6.1115 6.6300 6.6300 6.8533 6.8533 9.6800 9.6800 10.4432 10.4432 14.8594 14.8594 15.1097 15.1097 k = 0.3718 0.4787-0.0335 ( 1494 PWs) bands (ev): -2.5329 -2.5329 -2.1634 -2.1634 0.9639 0.9639 0.9741 0.9741 3.5426 3.5426 3.7242 3.7242 5.5684 5.5684 6.2024 6.2024 6.6865 6.6865 6.8684 6.8684 9.7382 9.7382 10.5628 10.5628 14.6396 14.6396 14.9280 14.9280 k = 0.3590 0.4787-0.0335 ( 1492 PWs) bands (ev): -2.5967 -2.5967 -2.2069 -2.2069 1.0313 1.0313 1.0577 1.0577 3.4993 3.4993 3.7230 3.7230 5.5604 5.5604 6.2812 6.2812 6.7609 6.7609 6.8970 6.8970 9.8053 9.8053 10.6872 10.6872 14.4087 14.4087 14.7357 14.7357 k = 0.3462 0.4787-0.0335 ( 1494 PWs) bands (ev): -2.6605 -2.6605 -2.2526 -2.2526 1.0890 1.0890 1.1508 1.1508 3.4608 3.4608 3.7312 3.7312 5.5432 5.5432 6.3410 6.3410 6.8502 6.8502 6.9475 6.9475 9.8805 9.8805 10.8158 10.8158 14.1689 14.1689 14.5343 14.5343 k = 0.3333 0.4787-0.0335 ( 1496 PWs) bands (ev): -2.7237 -2.7237 -2.2999 -2.2999 1.1424 1.1424 1.2454 1.2454 3.4288 3.4288 3.7500 3.7500 5.5187 5.5187 6.3776 6.3776 6.9505 6.9505 7.0261 7.0261 9.9625 9.9625 10.9485 10.9485 13.9218 13.9218 14.3252 14.3252 k = 0.3205 0.4787-0.0335 ( 1500 PWs) bands (ev): -2.7861 -2.7861 -2.3481 -2.3481 1.1907 1.1907 1.3394 1.3394 3.4049 3.4049 3.7802 3.7802 5.4888 5.4888 6.3924 6.3924 7.0594 7.0594 7.1321 7.1321 10.0503 10.0503 11.0846 11.0846 13.6691 13.6691 14.1101 14.1101 k = 0.3077 0.4787-0.0335 ( 1502 PWs) bands (ev): -2.8473 -2.8473 -2.3967 -2.3967 1.2331 1.2331 1.4309 1.4309 3.3908 3.3908 3.8227 3.8227 5.4551 5.4551 6.3903 6.3903 7.1780 7.1780 7.2580 7.2580 10.1427 10.1427 11.2238 11.2238 13.4120 13.4120 13.8906 13.8906 k = 0.2949 0.4787-0.0335 ( 1504 PWs) bands (ev): -2.9072 -2.9072 -2.4453 -2.4453 1.2693 1.2693 1.5176 1.5176 3.3885 3.3885 3.8777 3.8777 5.4191 5.4191 6.3765 6.3765 7.3066 7.3066 7.3970 7.3970 10.2382 10.2382 11.3656 11.3656 13.1519 13.1519 13.6684 13.6684 k = 0.2821 0.4787-0.0335 ( 1502 PWs) bands (ev): -2.9654 -2.9654 -2.4936 -2.4936 1.2990 1.2990 1.5974 1.5974 3.3998 3.3998 3.9454 3.9454 5.3819 5.3819 6.3551 6.3551 7.4439 7.4439 7.5453 7.5453 10.3352 10.3352 11.5090 11.5090 12.8903 12.8903 13.4457 13.4457 k = 0.2692 0.4787-0.0335 ( 1502 PWs) bands (ev): -3.0219 -3.0219 -2.5411 -2.5411 1.3222 1.3222 1.6684 1.6684 3.4265 3.4265 4.0256 4.0256 5.3445 5.3445 6.3288 6.3288 7.5887 7.5887 7.7007 7.7007 10.4317 10.4317 11.6523 11.6523 12.6291 12.6291 13.2248 13.2248 k = 0.2564 0.4787-0.0335 ( 1506 PWs) bands (ev): -3.0765 -3.0765 -2.5876 -2.5876 1.3394 1.3394 1.7290 1.7290 3.4697 3.4697 4.1179 4.1179 5.3079 5.3079 6.2996 6.2996 7.7397 7.7397 7.8620 7.8620 10.5249 10.5249 11.7898 11.7898 12.3740 12.3740 13.0090 13.0090 k = 0.2436 0.4787-0.0335 ( 1508 PWs) bands (ev): -3.1289 -3.1289 -2.6328 -2.6328 1.3510 1.3510 1.7783 1.7783 3.5301 3.5301 4.2217 4.2217 5.2727 5.2727 6.2687 6.2687 7.8960 7.8960 8.0283 8.0283 10.6108 10.6108 11.8848 11.8848 12.1614 12.1614 12.8028 12.8028 k = 0.2308 0.4787-0.0335 ( 1510 PWs) bands (ev): -3.1792 -3.1792 -2.6766 -2.6766 1.3577 1.3577 1.8162 1.8162 3.6071 3.6071 4.3360 4.3360 5.2397 5.2397 6.2371 6.2371 8.0569 8.0569 8.1990 8.1990 10.6838 10.6838 11.7630 11.7630 12.1634 12.1634 12.6141 12.6141 k = 0.2179 0.4787-0.0335 ( 1510 PWs) bands (ev): -3.2272 -3.2272 -2.7187 -2.7187 1.3601 1.3601 1.8434 1.8434 3.6996 3.6996 4.4600 4.4600 5.2100 5.2100 6.2055 6.2055 8.2217 8.2217 8.3736 8.3736 10.7354 10.7354 11.5193 11.5193 12.2700 12.2700 12.4660 12.4660 k = 0.2051 0.4787-0.0335 ( 1512 PWs) bands (ev): -3.2728 -3.2728 -2.7590 -2.7590 1.3589 1.3589 1.8611 1.8611 3.8056 3.8056 4.5923 4.5923 5.1849 5.1849 6.1745 6.1745 8.3899 8.3899 8.5517 8.5517 10.7545 10.7545 11.2603 11.2603 12.2620 12.2620 12.4818 12.4818 k = 0.1923 0.4787-0.0335 ( 1510 PWs) bands (ev): -3.3159 -3.3159 -2.7974 -2.7974 1.3548 1.3548 1.8709 1.8709 3.9224 3.9224 4.7309 4.7309 5.1667 5.1667 6.1446 6.1446 8.5610 8.5610 8.7330 8.7330 10.7295 10.7295 10.9988 10.9988 12.1861 12.1861 12.6121 12.6121 k = 0.1795 0.4787-0.0335 ( 1512 PWs) bands (ev): -3.3565 -3.3565 -2.8338 -2.8338 1.3485 1.3485 1.8743 1.8743 4.0466 4.0466 4.8716 4.8716 5.1605 5.1605 6.1162 6.1162 8.7344 8.7344 8.9169 8.9169 10.6528 10.6528 10.7391 10.7391 12.1491 12.1491 12.7519 12.7519 k = 0.1667 0.4787-0.0335 ( 1516 PWs) bands (ev): -3.3945 -3.3945 -2.8680 -2.8680 1.3406 1.3406 1.8729 1.8729 4.1739 4.1739 4.9997 4.9997 5.1828 5.1828 6.0897 6.0897 8.9095 8.9095 9.1031 9.1031 10.4726 10.4726 10.5381 10.5381 12.1568 12.1568 12.8876 12.8876 k = 0.1538 0.4787-0.0335 ( 1518 PWs) bands (ev): -3.4298 -3.4298 -2.8999 -2.8999 1.3315 1.3315 1.8679 1.8679 4.2987 4.2987 5.0801 5.0801 5.2718 5.2718 6.0658 6.0658 9.0851 9.0851 9.2903 9.2903 10.2179 10.2179 10.3792 10.3792 12.1995 12.1995 13.0127 13.0127 k = 0.1410 0.4787-0.0335 ( 1520 PWs) bands (ev): -3.4625 -3.4625 -2.9296 -2.9296 1.3217 1.3217 1.8604 1.8604 4.4133 4.4133 5.1291 5.1291 5.4163 5.4163 6.0455 6.0455 9.2594 9.2594 9.4752 9.4752 9.9673 9.9673 10.2005 10.2005 12.2649 12.2649 13.1201 13.1201 k = 0.1282 0.4787-0.0335 ( 1524 PWs) bands (ev): -3.4924 -3.4924 -2.9568 -2.9568 1.3117 1.3117 1.8515 1.8515 4.5090 4.5090 5.1896 5.1896 5.5782 5.5782 6.0309 6.0309 9.4242 9.4242 9.6218 9.6218 9.7557 9.7557 10.0198 10.0198 12.3427 12.3427 13.2000 13.2000 k = 0.1154 0.4787-0.0335 ( 1528 PWs) bands (ev): -3.5196 -3.5196 -2.9816 -2.9816 1.3017 1.3017 1.8417 1.8417 4.5794 4.5794 5.2768 5.2768 5.7407 5.7407 6.0284 6.0284 9.4219 9.4219 9.5947 9.5947 9.7658 9.7658 9.9530 9.9530 12.4239 12.4239 13.2417 13.2417 k = 0.1026 0.4787-0.0335 ( 1526 PWs) bands (ev): -3.5440 -3.5440 -3.0039 -3.0039 1.2921 1.2921 1.8318 1.8318 4.6247 4.6247 5.3906 5.3906 5.8746 5.8746 6.0652 6.0652 9.1934 9.1934 9.5077 9.5077 9.8370 9.8370 10.1097 10.1097 12.5001 12.5001 13.2373 13.2373 k = 0.0897 0.4787-0.0335 ( 1528 PWs) bands (ev): -3.5656 -3.5656 -3.0237 -3.0237 1.2832 1.2832 1.8222 1.8222 4.6509 4.6509 5.5213 5.5213 5.9344 5.9344 6.1886 6.1886 8.9569 8.9569 9.3083 9.3083 9.9946 9.9946 10.3012 10.3012 12.5608 12.5608 13.1866 13.1866 k = 0.0769 0.4787-0.0335 ( 1528 PWs) bands (ev): -3.5843 -3.5843 -3.0409 -3.0409 1.2750 1.2750 1.8132 1.8132 4.6647 4.6647 5.6515 5.6515 5.9668 5.9668 6.3600 6.3600 8.7251 8.7251 9.0954 9.0954 10.1569 10.1569 10.4985 10.4985 12.5901 12.5901 13.0978 13.0978 k = 0.0641 0.4787-0.0335 ( 1528 PWs) bands (ev): -3.6002 -3.6002 -3.0555 -3.0555 1.2678 1.2678 1.8052 1.8052 4.6712 4.6712 5.7519 5.7519 6.0280 6.0280 6.5435 6.5435 8.5018 8.5018 8.8814 8.8814 10.3131 10.3131 10.6977 10.6977 12.5676 12.5676 12.9878 12.9878 k = 0.0513 0.4787-0.0335 ( 1528 PWs) bands (ev): -3.6132 -3.6132 -3.0675 -3.0675 1.2618 1.2618 1.7983 1.7983 4.6737 4.6737 5.8016 5.8016 6.1398 6.1398 6.7288 6.7288 8.2912 8.2912 8.6710 8.6710 10.4574 10.4574 10.8965 10.8965 12.4822 12.4822 12.8761 12.8761 k = 0.0385 0.4787-0.0335 ( 1528 PWs) bands (ev): -3.6233 -3.6233 -3.0769 -3.0769 1.2570 1.2570 1.7928 1.7928 4.6742 4.6742 5.8196 5.8196 6.2769 6.2769 6.9089 6.9089 8.1005 8.1005 8.4696 8.4696 10.5836 10.5836 11.0923 11.0923 12.3484 12.3484 12.7743 12.7743 k = 0.0256 0.4787-0.0335 ( 1526 PWs) bands (ev): -3.6306 -3.6306 -3.0836 -3.0836 1.2535 1.2535 1.7888 1.7888 4.6739 4.6739 5.8257 5.8257 6.4082 6.4082 7.0728 7.0728 7.9421 7.9421 8.2864 8.2864 10.6837 10.6837 11.2798 11.2798 12.1928 12.1928 12.6905 12.6905 k = 0.0128 0.4787-0.0335 ( 1522 PWs) bands (ev): -3.6349 -3.6349 -3.0876 -3.0876 1.2514 1.2514 1.7864 1.7864 4.6735 4.6735 5.8276 5.8276 6.5064 6.5064 7.1977 7.1977 7.8366 7.8366 8.1429 8.1429 10.7491 10.7491 11.4422 11.4422 12.0454 12.0454 12.6344 12.6344 k = 0.0000 0.4787-0.0335 ( 1520 PWs) bands (ev): -3.6364 -3.6364 -3.0889 -3.0889 1.2507 1.2507 1.7856 1.7856 4.6733 4.6733 5.8280 5.8280 6.5438 6.5438 7.2467 7.2467 7.8013 7.8013 8.0834 8.0834 10.7719 10.7719 11.5202 11.5202 11.9718 11.9718 12.6146 12.6146 k = 0.0000 0.4787-0.0335 ( 1520 PWs) bands (ev): -3.6364 -3.6364 -3.0889 -3.0889 1.2507 1.2507 1.7856 1.7856 4.6733 4.6733 5.8280 5.8280 6.5438 6.5438 7.2467 7.2467 7.8013 7.8013 8.0834 8.0834 10.7719 10.7719 11.5202 11.5202 11.9718 11.9718 12.6146 12.6146 k = 0.0000 0.4796-0.0208 ( 1520 PWs) bands (ev): -3.6360 -3.6360 -3.0879 -3.0879 1.2421 1.2421 1.7855 1.7855 4.6788 4.6788 5.8362 5.8362 6.5447 6.5447 7.2479 7.2479 7.8020 7.8020 8.0845 8.0845 10.7665 10.7665 11.5192 11.5192 11.9654 11.9654 12.6008 12.6008 k = 0.0000 0.4805-0.0080 ( 1521 PWs) bands (ev): -3.6347 -3.6347 -3.0851 -3.0851 1.2170 1.2170 1.7845 1.7845 4.6952 4.6952 5.8605 5.8605 6.5475 6.5475 7.2515 7.2515 7.8042 7.8042 8.0879 8.0880 10.7505 10.7505 11.5159 11.5159 11.9464 11.9464 12.5626 12.5626 k = 0.0000 0.4813 0.0047 ( 1518 PWs) bands (ev): -3.6327 -3.6327 -3.0803 -3.0803 1.1775 1.1775 1.7811 1.7811 4.7226 4.7226 5.9000 5.9000 6.5523 6.5523 7.2576 7.2576 7.8078 7.8078 8.0936 8.0936 10.7245 10.7245 11.5103 11.5103 11.9155 11.9155 12.5067 12.5067 k = 0.0000 0.4822 0.0174 ( 1520 PWs) bands (ev): -3.6299 -3.6299 -3.0737 -3.0737 1.1261 1.1261 1.7738 1.7738 4.7613 4.7613 5.9534 5.9534 6.5594 6.5594 7.2660 7.2660 7.8127 7.8127 8.1016 8.1016 10.6893 10.6893 11.5017 11.5017 11.8736 11.8736 12.4396 12.4396 k = 0.0000 0.4831 0.0301 ( 1517 PWs) bands (ev): -3.6264 -3.6264 -3.0653 -3.0653 1.0653 1.0653 1.7611 1.7611 4.8111 4.8111 6.0187 6.0187 6.5694 6.5694 7.2768 7.2768 7.8190 7.8190 8.1118 8.1118 10.6460 10.6460 11.4900 11.4900 11.8220 11.8220 12.3659 12.3659 k = 0.0000 0.4840 0.0428 ( 1519 PWs) bands (ev): -3.6222 -3.6222 -3.0551 -3.0551 0.9974 0.9974 1.7421 1.7421 4.8720 4.8720 6.0934 6.0934 6.5833 6.5833 7.2899 7.2899 7.8265 7.8265 8.1242 8.1242 10.5957 10.5957 11.4747 11.4747 11.7622 11.7622 12.2886 12.2886 k = 0.0000 0.4849 0.0556 ( 1515 PWs) bands (ev): -3.6173 -3.6173 -3.0431 -3.0431 0.9243 0.9243 1.7168 1.7168 4.9434 4.9434 6.1742 6.1742 6.6029 6.6029 7.3053 7.3053 7.8351 7.8351 8.1388 8.1388 10.5394 10.5394 11.4557 11.4557 11.6959 11.6959 12.2096 12.2096 k = 0.0000 0.4858 0.0683 ( 1511 PWs) bands (ev): -3.6118 -3.6118 -3.0294 -3.0294 0.8475 0.8475 1.6852 1.6852 5.0248 5.0248 6.2562 6.2562 6.6313 6.6313 7.3231 7.3231 7.8448 7.8448 8.1557 8.1557 10.4784 10.4784 11.4329 11.4329 11.6245 11.6245 12.1299 12.1299 k = 0.0000 0.4867 0.0810 ( 1509 PWs) bands (ev): -3.6058 -3.6058 -3.0142 -3.0142 0.7684 0.7684 1.6481 1.6481 5.1154 5.1154 6.3330 6.3330 6.6736 6.6736 7.3431 7.3431 7.8553 7.8553 8.1746 8.1746 10.4135 10.4135 11.4062 11.4062 11.5499 11.5499 12.0506 12.0506 k = 0.0000 0.4876 0.0937 ( 1511 PWs) bands (ev): -3.5994 -3.5994 -2.9974 -2.9974 0.6881 0.6881 1.6062 1.6062 5.2141 5.2141 6.3972 6.3972 6.7356 6.7356 7.3654 7.3654 7.8665 7.8665 8.1957 8.1957 10.3457 10.3457 11.3752 11.3752 11.4742 11.4742 11.9721 11.9721 k = 0.0000 0.4885 0.1064 ( 1509 PWs) bands (ev): -3.5927 -3.5927 -2.9793 -2.9793 0.6074 0.6074 1.5603 1.5603 5.3199 5.3199 6.4455 6.4455 6.8190 6.8190 7.3900 7.3900 7.8782 7.8782 8.2189 8.2189 10.2759 10.2759 11.3375 11.3375 11.4012 11.4012 11.8953 11.8953 k = 0.0000 0.4893 0.1192 ( 1505 PWs) bands (ev): -3.5857 -3.5857 -2.9599 -2.9599 0.5272 0.5272 1.5115 1.5115 5.4316 5.4316 6.4801 6.4801 6.9200 6.9200 7.4171 7.4171 7.8901 7.8901 8.2440 8.2440 10.2048 10.2048 11.2853 11.2853 11.3404 11.3404 11.8206 11.8206 k = 0.0000 0.4902 0.1319 ( 1506 PWs) bands (ev): -3.5786 -3.5786 -2.9393 -2.9393 0.4482 0.4482 1.4607 1.4607 5.5482 5.5482 6.5056 6.5056 7.0321 7.0321 7.4471 7.4471 7.9021 7.9021 8.2711 8.2711 10.1332 10.1332 11.2165 11.2165 11.2955 11.2955 11.7485 11.7485 k = 0.0000 0.4911 0.1446 ( 1507 PWs) bands (ev): -3.5715 -3.5715 -2.9177 -2.9177 0.3710 0.3710 1.4087 1.4087 5.6683 5.6683 6.5256 6.5256 7.1491 7.1491 7.4809 7.4809 7.9137 7.9137 8.3001 8.3001 10.0617 10.0617 11.1424 11.1424 11.2568 11.2568 11.6798 11.6798 k = 0.0000 0.4920 0.1573 ( 1508 PWs) bands (ev): -3.5644 -3.5644 -2.8954 -2.8954 0.2962 0.2962 1.3565 1.3565 5.7909 5.7909 6.5424 6.5424 7.2648 7.2648 7.5208 7.5208 7.9249 7.9249 8.3307 8.3307 9.9911 9.9911 11.0685 11.0685 11.2202 11.2202 11.6149 11.6149 k = 0.0000 0.4929 0.1701 ( 1508 PWs) bands (ev): -3.5576 -3.5576 -2.8724 -2.8724 0.2244 0.2244 1.3047 1.3047 5.9146 5.9146 6.5572 6.5572 7.3706 7.3706 7.5722 7.5722 7.9355 7.9355 8.3628 8.3628 9.9220 9.9220 10.9969 10.9969 11.1852 11.1852 11.5547 11.5547 k = 0.0000 0.4938 0.1828 ( 1508 PWs) bands (ev): -3.5512 -3.5512 -2.8489 -2.8489 0.1559 0.1559 1.2540 1.2540 6.0380 6.0380 6.5709 6.5709 7.4551 7.4551 7.6431 7.6431 7.9459 7.9459 8.3963 8.3963 9.8550 9.8550 10.9286 10.9286 11.1520 11.1520 11.4999 11.4999 k = 0.0000 0.4947 0.1955 ( 1507 PWs) bands (ev): -3.5452 -3.5452 -2.8254 -2.8254 0.0913 0.0913 1.2050 1.2050 6.1594 6.1594 6.5845 6.5845 7.5151 7.5151 7.7320 7.7320 7.9578 7.9578 8.4308 8.4308 9.7908 9.7908 10.8648 10.8648 11.1210 11.1210 11.4514 11.4514 k = 0.0000 0.4956 0.2082 ( 1508 PWs) bands (ev): -3.5399 -3.5399 -2.8018 -2.8018 0.0311 0.0311 1.1584 1.1584 6.2764 6.2764 6.5994 6.5994 7.5590 7.5590 7.8203 7.8203 7.9786 7.9786 8.4659 8.4659 9.7299 9.7299 10.8063 10.8063 11.0924 11.0924 11.4101 11.4101 k = 0.0000 0.4965 0.2209 ( 1508 PWs) bands (ev): -3.5353 -3.5353 -2.7786 -2.7786 -0.0245 -0.0245 1.1146 1.1146 6.3848 6.3848 6.6188 6.6188 7.5939 7.5939 7.8783 7.8783 8.0279 8.0279 8.5011 8.5011 9.6731 9.6731 10.7541 10.7541 11.0664 11.0664 11.3773 11.3773 k = 0.0000 0.4974 0.2337 ( 1510 PWs) bands (ev): -3.5315 -3.5315 -2.7561 -2.7561 -0.0748 -0.0748 1.0740 1.0740 6.4748 6.4748 6.6511 6.6511 7.6224 7.6224 7.8975 7.8975 8.1089 8.1089 8.5358 8.5358 9.6209 9.6209 10.7091 10.7091 11.0426 11.0426 11.3540 11.3540 k = 0.0000 0.4982 0.2464 ( 1514 PWs) bands (ev): -3.5288 -3.5288 -2.7344 -2.7344 -0.1196 -0.1196 1.0371 1.0371 6.5325 6.5325 6.7092 6.7092 7.6441 7.6441 7.8987 7.8987 8.1984 8.1984 8.5693 8.5693 9.5740 9.5740 10.6723 10.6723 11.0209 11.0209 11.3410 11.3410 k = 0.0000 0.4991 0.2591 ( 1514 PWs) bands (ev): -3.5271 -3.5271 -2.7140 -2.7140 -0.1584 -0.1584 1.0042 1.0042 6.5606 6.5606 6.7892 6.7892 7.6567 7.6567 7.8937 7.8937 8.2840 8.2840 8.6007 8.6007 9.5329 9.5329 10.6444 10.6444 11.0011 11.0011 11.3386 11.3386 k = 0.0000 0.5000 0.2718 ( 1518 PWs) bands (ev): -3.5266 -3.5266 -2.6951 -2.6951 -0.1909 -0.1909 0.9756 0.9756 6.5740 6.5740 6.8749 6.8749 7.6568 7.6568 7.8883 7.8883 8.3615 8.3615 8.6293 8.6293 9.4983 9.4983 10.6259 10.6259 10.9831 10.9831 11.3458 11.3458 k = 0.0000 0.5009 0.2845 ( 1518 PWs) bands (ev): -3.5273 -3.5273 -2.6780 -2.6780 -0.2168 -0.2168 0.9515 0.9515 6.5806 6.5806 6.9572 6.9572 7.6409 7.6409 7.8864 7.8864 8.4285 8.4285 8.6547 8.6547 9.4706 9.4706 10.6172 10.6172 10.9673 10.9673 11.3603 11.3603 k = 0.0000 0.5018 0.2973 ( 1524 PWs) bands (ev): -3.5294 -3.5294 -2.6630 -2.6630 -0.2359 -0.2359 0.9322 0.9322 6.5833 6.5833 7.0316 7.0316 7.6083 7.6083 7.8890 7.8890 8.4835 8.4835 8.6770 8.6770 9.4503 9.4503 10.6180 10.6180 10.9542 10.9542 11.3783 11.3783 k = 0.5000 0.4555 0.3642 ( 1514 PWs) bands (ev): -1.8578 -1.8578 -1.8578 -1.8578 0.7429 0.7429 0.7448 0.7448 2.6180 2.6180 2.6189 2.6189 4.2364 4.2364 4.2375 4.2375 9.7745 9.7745 9.7810 9.7810 12.7072 12.7072 12.7333 12.7333 14.0490 14.0490 14.1138 14.1138 k = 0.5000 0.4429 0.3642 ( 1512 PWs) bands (ev): -1.8712 -1.8712 -1.8711 -1.8711 0.7516 0.7516 0.7533 0.7533 2.6115 2.6115 2.6128 2.6128 4.2742 4.2742 4.2762 4.2762 9.7840 9.7840 9.7871 9.7871 12.6741 12.6741 12.6963 12.6963 14.0334 14.0334 14.0929 14.0929 k = 0.5000 0.4302 0.3642 ( 1506 PWs) bands (ev): -1.8903 -1.8903 -1.8902 -1.8902 0.7645 0.7645 0.7659 0.7659 2.6040 2.6040 2.6073 2.6073 4.3254 4.3254 4.3282 4.3282 9.7831 9.7831 9.7960 9.7960 12.6398 12.6398 12.6585 12.6585 14.0141 14.0141 14.0666 14.0666 k = 0.5000 0.4176 0.3642 ( 1506 PWs) bands (ev): -1.9147 -1.9147 -1.9146 -1.9146 0.7803 0.7803 0.7816 0.7816 2.5983 2.5983 2.6033 2.6033 4.3889 4.3889 4.3922 4.3922 9.7785 9.7785 9.8013 9.8013 12.6039 12.6039 12.6196 12.6196 13.9908 13.9908 14.0346 14.0346 k = 0.5000 0.4049 0.3642 ( 1502 PWs) bands (ev): -1.9439 -1.9439 -1.9437 -1.9437 0.7979 0.7979 0.7990 0.7990 2.5963 2.5963 2.6030 2.6030 4.4633 4.4633 4.4670 4.4670 9.7703 9.7703 9.8029 9.8029 12.5660 12.5660 12.5792 12.5792 13.9626 13.9626 13.9960 13.9960 k = 0.5000 0.3923 0.3642 ( 1498 PWs) bands (ev): -1.9773 -1.9773 -1.9770 -1.9770 0.8159 0.8159 0.8168 0.8168 2.6000 2.6000 2.6082 2.6082 4.5473 4.5473 4.5513 4.5513 9.7587 9.7587 9.8011 9.8011 12.5254 12.5254 12.5368 12.5368 13.9277 13.9277 13.9490 13.9490 k = 0.5000 0.3796 0.3642 ( 1502 PWs) bands (ev): -2.0141 -2.0141 -2.0138 -2.0138 0.8326 0.8326 0.8334 0.8334 2.6113 2.6113 2.6209 2.6209 4.6400 4.6400 4.6440 4.6440 9.7439 9.7439 9.7960 9.7960 12.4817 12.4817 12.4917 12.4917 13.8836 13.8836 13.8913 13.8913 k = 0.5000 0.3670 0.3642 ( 1508 PWs) bands (ev): -2.0538 -2.0538 -2.0535 -2.0535 0.8469 0.8469 0.8475 0.8475 2.6318 2.6318 2.6426 2.6426 4.7403 4.7403 4.7442 4.7442 9.7262 9.7262 9.7878 9.7878 12.4339 12.4339 12.4431 12.4431 13.8204 13.8204 13.8270 13.8270 k = 0.5000 0.3543 0.3642 ( 1502 PWs) bands (ev): -2.0958 -2.0958 -2.0954 -2.0954 0.8574 0.8574 0.8580 0.8580 2.6629 2.6629 2.6748 2.6748 4.8473 4.8473 4.8510 4.8510 9.7059 9.7059 9.7770 9.7770 12.3812 12.3812 12.3899 12.3899 13.7341 13.7341 13.7549 13.7549 k = 0.5000 0.3417 0.3642 ( 1502 PWs) bands (ev): -2.1396 -2.1396 -2.1391 -2.1391 0.8635 0.8635 0.8640 0.8640 2.7055 2.7055 2.7184 2.7184 4.9602 4.9602 4.9635 4.9635 9.6834 9.6834 9.7637 9.7637 12.3225 12.3225 12.3309 12.3309 13.6321 13.6321 13.6655 13.6655 k = 0.5000 0.3290 0.3642 ( 1504 PWs) bands (ev): -2.1845 -2.1845 -2.1840 -2.1840 0.8646 0.8646 0.8651 0.8651 2.7601 2.7601 2.7740 2.7740 5.0784 5.0784 5.0813 5.0813 9.6588 9.6588 9.7483 9.7483 12.2565 12.2565 12.2644 12.2644 13.5158 13.5158 13.5593 13.5593 k = 0.5000 0.3164 0.3642 ( 1506 PWs) bands (ev): -2.2302 -2.2302 -2.2297 -2.2297 0.8605 0.8605 0.8611 0.8611 2.8268 2.8268 2.8415 2.8415 5.2013 5.2013 5.2036 5.2036 9.6327 9.6327 9.7313 9.7313 12.1815 12.1815 12.1884 12.1884 13.3890 13.3890 13.4396 13.4396 k = 0.5000 0.3037 0.3642 ( 1508 PWs) bands (ev): -2.2762 -2.2762 -2.2757 -2.2757 0.8516 0.8516 0.8523 0.8523 2.9053 2.9053 2.9208 2.9208 5.3283 5.3283 5.3300 5.3300 9.6053 9.6053 9.7129 9.7129 12.0957 12.0957 12.1005 12.1005 13.2570 13.2570 13.3112 13.3112 k = 0.5000 0.2910 0.3642 ( 1506 PWs) bands (ev): -2.3222 -2.3222 -2.3217 -2.3217 0.8382 0.8382 0.8390 0.8390 2.9950 2.9950 3.0113 3.0113 5.4590 5.4590 5.4599 5.4599 9.5769 9.5769 9.6935 9.6935 11.9968 11.9968 11.9982 11.9982 13.1256 13.1256 13.1803 13.1803 k = 0.5000 0.2784 0.3642 ( 1500 PWs) bands (ev): -2.3678 -2.3678 -2.3672 -2.3672 0.8210 0.8210 0.8220 0.8220 3.0953 3.0953 3.1123 3.1123 5.5929 5.5929 5.5929 5.5929 9.5478 9.5478 9.6734 9.6734 11.8792 11.8792 11.8831 11.8831 13.0004 13.0004 13.0525 13.0525 k = 0.5000 0.2657 0.3642 ( 1504 PWs) bands (ev): -2.4127 -2.4127 -2.4122 -2.4122 0.8007 0.8007 0.8017 0.8017 3.2053 3.2053 3.2232 3.2232 5.7286 5.7286 5.7295 5.7295 9.5182 9.5182 9.6529 9.6529 11.7425 11.7425 11.7533 11.7533 12.8853 12.8853 12.9324 12.9324 k = 0.5000 0.2531 0.3642 ( 1506 PWs) bands (ev): -2.4567 -2.4567 -2.4562 -2.4562 0.7779 0.7779 0.7790 0.7790 3.3243 3.3243 3.3431 3.3431 5.8664 5.8664 5.8682 5.8682 9.4883 9.4883 9.6322 9.6322 11.5883 11.5883 11.6073 11.6073 12.7826 12.7826 12.8229 12.8229 k = 0.5000 0.2404 0.3642 ( 1506 PWs) bands (ev): -2.4996 -2.4996 -2.4990 -2.4990 0.7533 0.7533 0.7546 0.7546 3.4516 3.4516 3.4712 3.4712 6.0059 6.0059 6.0086 6.0086 9.4583 9.4583 9.6116 9.6116 11.4187 11.4187 11.4466 11.4466 12.6925 12.6925 12.7252 12.7252 k = 0.5000 0.2278 0.3642 ( 1504 PWs) bands (ev): -2.5411 -2.5411 -2.5405 -2.5405 0.7275 0.7275 0.7288 0.7288 3.5863 3.5863 3.6069 3.6069 6.1465 6.1465 6.1501 6.1501 9.4281 9.4281 9.5908 9.5908 11.2368 11.2368 11.2738 11.2738 12.6140 12.6140 12.6388 12.6388 k = 0.5000 0.2151 0.3642 ( 1506 PWs) bands (ev): -2.5811 -2.5811 -2.5805 -2.5805 0.7011 0.7011 0.7024 0.7024 3.7279 3.7279 3.7496 3.7496 6.2876 6.2876 6.2919 6.2919 9.3977 9.3977 9.5699 9.5699 11.0463 11.0463 11.0921 11.0921 12.5454 12.5454 12.5626 12.5626 k = 0.5000 0.2025 0.3642 ( 1508 PWs) bands (ev): -2.6194 -2.6194 -2.6188 -2.6188 0.6744 0.6744 0.6758 0.6758 3.8757 3.8757 3.8986 3.8986 6.4285 6.4285 6.4334 6.4334 9.3666 9.3666 9.5481 9.5481 10.8510 10.8510 10.9050 10.9050 12.4850 12.4850 12.4950 12.4950 k = 0.5000 0.1898 0.3642 ( 1508 PWs) bands (ev): -2.6559 -2.6559 -2.6554 -2.6554 0.6479 0.6479 0.6493 0.6493 4.0292 4.0292 4.0535 4.0535 6.5685 6.5685 6.5735 6.5735 9.3342 9.3342 9.5241 9.5241 10.6554 10.6554 10.7166 10.7166 12.4313 12.4313 12.4344 12.4344 k = 0.5000 0.1772 0.3642 ( 1506 PWs) bands (ev): -2.6904 -2.6904 -2.6900 -2.6900 0.6220 0.6220 0.6234 0.6234 4.1880 4.1880 4.2137 4.2137 6.7066 6.7066 6.7112 6.7112 9.2990 9.2990 9.4951 9.4951 10.4648 10.4648 10.5311 10.5311 12.3795 12.3795 12.3831 12.3831 k = 0.5000 0.1645 0.3642 ( 1514 PWs) bands (ev): -2.7230 -2.7230 -2.7225 -2.7225 0.5969 0.5969 0.5983 0.5983 4.3516 4.3516 4.3788 4.3788 6.8415 6.8415 6.8449 6.8449 9.2588 9.2588 9.4563 9.4563 10.2867 10.2867 10.3535 10.3535 12.3290 12.3290 12.3391 12.3391 k = 0.5000 0.1518 0.3642 ( 1514 PWs) bands (ev): -2.7535 -2.7535 -2.7530 -2.7530 0.5730 0.5730 0.5743 0.5743 4.5195 4.5195 4.5485 4.5485 6.9720 6.9720 6.9728 6.9728 9.2100 9.2100 9.3993 9.3993 10.1317 10.1317 10.1903 10.1903 12.2817 12.2817 12.2983 12.2983 k = 0.5000 0.1392 0.3642 ( 1512 PWs) bands (ev): -2.7817 -2.7817 -2.7813 -2.7813 0.5503 0.5503 0.5516 0.5516 4.6914 4.6914 4.7224 4.7224 7.0926 7.0926 7.0961 7.0961 9.1479 9.1479 9.3137 9.3137 10.0126 10.0126 10.0493 10.0493 12.2363 12.2363 12.2596 12.2596 k = 0.5000 0.1265 0.3642 ( 1504 PWs) bands (ev): -2.8077 -2.8077 -2.8073 -2.8073 0.5292 0.5292 0.5304 0.5304 4.8669 4.8669 4.9001 4.9001 7.2013 7.2013 7.2117 7.2117 9.0680 9.0680 9.1947 9.1947 9.9366 9.9366 9.9385 9.9385 12.1912 12.1912 12.2211 12.2211 k = 0.5000 0.1139 0.3642 ( 1504 PWs) bands (ev): -2.8313 -2.8313 -2.8310 -2.8310 0.5096 0.5096 0.5108 0.5108 5.0456 5.0456 5.0812 5.0812 7.2948 7.2948 7.3156 7.3156 8.9692 8.9692 9.0493 9.0493 9.8627 9.8627 9.9001 9.9001 12.1440 12.1440 12.1798 12.1798 k = 0.5000 0.1012 0.3642 ( 1504 PWs) bands (ev): -2.8527 -2.8527 -2.8523 -2.8523 0.4919 0.4919 0.4929 0.4929 5.2269 5.2269 5.2654 5.2654 7.3682 7.3682 7.4034 7.4034 8.8567 8.8567 8.8908 8.8908 9.8218 9.8218 9.8933 9.8933 12.0910 12.0910 12.1293 12.1293 k = 0.5000 0.0886 0.3642 ( 1506 PWs) bands (ev): -2.8715 -2.8715 -2.8713 -2.8713 0.4760 0.4760 0.4770 0.4770 5.4106 5.4106 5.4521 5.4521 7.4150 7.4150 7.4691 7.4691 8.7336 8.7336 8.7407 8.7407 9.8116 9.8116 9.9076 9.9076 12.0269 12.0269 12.0579 12.0579 k = 0.5000 0.0759 0.3642 ( 1508 PWs) bands (ev): -2.8880 -2.8880 -2.8877 -2.8877 0.4621 0.4621 0.4629 0.4629 5.5958 5.5958 5.6407 5.6407 7.4281 7.4281 7.5038 7.5038 8.5912 8.5912 8.6330 8.6330 9.8263 9.8263 9.9368 9.9368 11.9461 11.9461 11.9555 11.9555 k = 0.5000 0.0633 0.3642 ( 1510 PWs) bands (ev): -2.9019 -2.9019 -2.9017 -2.9017 0.4502 0.4502 0.4509 0.4509 5.7818 5.7818 5.8305 5.8305 7.4019 7.4019 7.4968 7.4968 8.4773 8.4773 8.5435 8.5435 9.8607 9.8607 9.9759 9.9759 11.8306 11.8306 11.8474 11.8474 k = 0.5000 0.0506 0.3642 ( 1512 PWs) bands (ev): -2.9134 -2.9134 -2.9132 -2.9132 0.4405 0.4405 0.4410 0.4410 5.9674 5.9674 6.0201 6.0201 7.3354 7.3354 7.4407 7.4407 8.4013 8.4013 8.4769 8.4769 9.9091 9.9091 10.0197 10.0197 11.7028 11.7028 11.7381 11.7381 k = 0.5000 0.0380 0.3642 ( 1514 PWs) bands (ev): -2.9223 -2.9223 -2.9222 -2.9222 0.4328 0.4328 0.4333 0.4333 6.1505 6.1505 6.2071 6.2071 7.2347 7.2347 7.3390 7.3390 8.3623 8.3623 8.4313 8.4313 9.9655 9.9655 10.0620 10.0620 11.5883 11.5883 11.6301 11.6301 k = 0.5000 0.0253 0.3642 ( 1512 PWs) bands (ev): -2.9287 -2.9287 -2.9286 -2.9286 0.4274 0.4274 0.4277 0.4277 6.3273 6.3273 6.3859 6.3859 7.1129 7.1129 7.2063 7.2063 8.3500 8.3500 8.4009 8.4009 10.0224 10.0224 10.0949 10.0949 11.4995 11.4995 11.5362 11.5362 k = 0.5000 0.0127 0.3642 ( 1510 PWs) bands (ev): -2.9325 -2.9325 -2.9325 -2.9325 0.4241 0.4241 0.4243 0.4243 6.4868 6.4868 6.5368 6.5368 6.9967 6.9967 7.0648 7.0648 8.3529 8.3529 8.3796 8.3796 10.0709 10.0709 10.1102 10.1102 11.4466 11.4466 11.4681 11.4681 k = 0.5000-0.0000 0.3642 ( 1516 PWs) bands (ev): -2.9338 -2.9338 -2.9338 -2.9338 0.4231 0.4231 0.4231 0.4231 6.5866 6.5866 6.5866 6.5866 6.9641 6.9641 6.9641 6.9641 8.3638 8.3638 8.3638 8.3638 10.1022 10.1022 10.1022 10.1022 11.4361 11.4361 11.4361 11.4361 k = 0.5000-0.0000 0.3642 ( 1516 PWs) bands (ev): -2.9338 -2.9338 -2.9338 -2.9338 0.4231 0.4231 0.4231 0.4231 6.5866 6.5866 6.5866 6.5866 6.9641 6.9641 6.9641 6.9641 8.3638 8.3638 8.3638 8.3638 10.1022 10.1022 10.1022 10.1022 11.4361 11.4361 11.4361 11.4361 k = 0.5000-0.0000 0.3516 ( 1514 PWs) bands (ev): -2.9347 -2.9347 -2.9346 -2.9346 0.4259 0.4259 0.4261 0.4261 6.5765 6.5765 6.5937 6.5937 6.9468 6.9468 6.9740 6.9740 8.3529 8.3529 8.3697 8.3697 10.1027 10.1027 10.1038 10.1038 11.4131 11.4131 11.4312 11.4312 k = 0.5000-0.0000 0.3391 ( 1508 PWs) bands (ev): -2.9372 -2.9372 -2.9372 -2.9372 0.4347 0.4347 0.4350 0.4350 6.5633 6.5633 6.5977 6.5977 6.9224 6.9224 6.9766 6.9766 8.3371 8.3371 8.3701 8.3701 10.1053 10.1053 10.1074 10.1074 11.3700 11.3700 11.4021 11.4021 k = 0.5000-0.0000 0.3265 ( 1508 PWs) bands (ev): -2.9415 -2.9415 -2.9414 -2.9414 0.4492 0.4492 0.4496 0.4496 6.5465 6.5465 6.5984 6.5984 6.8913 6.8913 6.9720 6.9720 8.3170 8.3170 8.3648 8.3648 10.1099 10.1099 10.1130 10.1130 11.3191 11.3191 11.3602 11.3602 k = 0.5000-0.0000 0.3140 ( 1512 PWs) bands (ev): -2.9473 -2.9473 -2.9472 -2.9472 0.4694 0.4694 0.4699 0.4699 6.5257 6.5257 6.5955 6.5955 6.8544 6.8544 6.9609 6.9609 8.2927 8.2927 8.3535 8.3535 10.1162 10.1162 10.1203 10.1203 11.2701 11.2701 11.3165 11.3165 k = 0.5000-0.0000 0.3014 ( 1516 PWs) bands (ev): -2.9547 -2.9547 -2.9545 -2.9545 0.4951 0.4951 0.4958 0.4958 6.5006 6.5006 6.5876 6.5876 6.8133 6.8133 6.9438 6.9438 8.2647 8.2647 8.3364 8.3364 10.1243 10.1243 10.1293 10.1293 11.2292 11.2292 11.2780 11.2780 k = 0.5000-0.0000 0.2888 ( 1522 PWs) bands (ev): -2.9634 -2.9634 -2.9632 -2.9632 0.5261 0.5261 0.5269 0.5269 6.4702 6.4702 6.5726 6.5726 6.7706 6.7706 6.9217 6.9217 8.2334 8.2334 8.3133 8.3133 10.1341 10.1341 10.1400 10.1400 11.1999 11.1999 11.2489 11.2489 k = 0.5000-0.0000 0.2763 ( 1520 PWs) bands (ev): -2.9733 -2.9733 -2.9731 -2.9731 0.5622 0.5622 0.5631 0.5631 6.4339 6.4339 6.5465 6.5465 6.7308 6.7308 6.8960 6.8960 8.1992 8.1992 8.2848 8.2848 10.1459 10.1459 10.1527 10.1527 11.1836 11.1836 11.2313 11.2313 k = 0.5000-0.0000 0.2637 ( 1516 PWs) bands (ev): -2.9842 -2.9842 -2.9840 -2.9840 0.6030 0.6030 0.6041 0.6041 6.3909 6.3909 6.5054 6.5054 6.6984 6.6984 6.8678 6.8678 8.1624 8.1624 8.2513 8.2513 10.1603 10.1603 10.1678 10.1678 11.1804 11.1804 11.2255 11.2255 k = 0.5000-0.0000 0.2512 ( 1514 PWs) bands (ev): -2.9961 -2.9961 -2.9958 -2.9958 0.6484 0.6484 0.6496 0.6496 6.3404 6.3404 6.4483 6.4483 6.6748 6.6748 6.8387 6.8387 8.1237 8.1237 8.2135 8.2135 10.1778 10.1778 10.1858 10.1858 11.1898 11.1898 11.2313 11.2313 k = 0.5000-0.0000 0.2386 ( 1518 PWs) bands (ev): -3.0087 -3.0087 -3.0084 -3.0084 0.6979 0.6979 0.6992 0.6992 6.2822 6.2822 6.3783 6.3783 6.6579 6.6579 6.8099 6.8099 8.0836 8.0836 8.1724 8.1724 10.1989 10.1989 10.2072 10.2072 11.2103 11.2103 11.2475 11.2475 k = 0.5000-0.0000 0.2261 ( 1518 PWs) bands (ev): -3.0218 -3.0218 -3.0215 -3.0215 0.7512 0.7512 0.7525 0.7525 6.2161 6.2161 6.2986 6.2986 6.6450 6.6450 6.7822 6.7822 8.0426 8.0426 8.1287 8.1287 10.2241 10.2241 10.2326 10.2326 11.2404 11.2404 11.2728 11.2728 k = 0.5000-0.0000 0.2135 ( 1520 PWs) bands (ev): -3.0352 -3.0352 -3.0349 -3.0349 0.8078 0.8078 0.8092 0.8092 6.1427 6.1427 6.2119 6.2119 6.6344 6.6344 6.7563 6.7563 8.0013 8.0013 8.0834 8.0834 10.2538 10.2538 10.2623 10.2623 11.2783 11.2783 11.3055 11.3055 k = 0.5000-0.0000 0.2009 ( 1516 PWs) bands (ev): -3.0489 -3.0489 -3.0486 -3.0486 0.8673 0.8673 0.8688 0.8688 6.0627 6.0627 6.1200 6.1200 6.6251 6.6251 6.7324 6.7324 7.9603 7.9603 8.0375 8.0375 10.2880 10.2880 10.2964 10.2964 11.3222 11.3222 11.3440 11.3440 k = 0.5000-0.0000 0.1884 ( 1516 PWs) bands (ev): -3.0625 -3.0625 -3.0622 -3.0622 0.9292 0.9292 0.9308 0.9308 5.9772 5.9772 6.0243 6.0243 6.6167 6.6167 6.7107 6.7107 7.9200 7.9200 7.9917 7.9917 10.3265 10.3265 10.3348 10.3348 11.3703 11.3703 11.3866 11.3866 k = 0.5000-0.0000 0.1758 ( 1516 PWs) bands (ev): -3.0760 -3.0760 -3.0758 -3.0758 0.9931 0.9931 0.9947 0.9947 5.8876 5.8876 5.9262 5.9262 6.6090 6.6090 6.6910 6.6910 7.8808 7.8808 7.9467 7.9467 10.3693 10.3693 10.3775 10.3775 11.4209 11.4209 11.4318 11.4318 k = 0.5000-0.0000 0.1633 ( 1518 PWs) bands (ev): -3.0893 -3.0893 -3.0890 -3.0890 1.0582 1.0582 1.0599 1.0599 5.7951 5.7951 5.8267 5.8267 6.6018 6.6018 6.6732 6.6732 7.8432 7.8432 7.9032 7.9032 10.4158 10.4158 10.4241 10.4241 11.4724 11.4724 11.4778 11.4778 k = 0.5000-0.0000 0.1507 ( 1522 PWs) bands (ev): -3.1021 -3.1021 -3.1018 -3.1018 1.1240 1.1240 1.1257 1.1257 5.7012 5.7012 5.7271 5.7271 6.5951 6.5951 6.6571 6.6571 7.8074 7.8074 7.8615 7.8615 10.4656 10.4656 10.4739 10.4739 11.5231 11.5231 11.5234 11.5234 k = 0.5000-0.0000 0.1381 ( 1522 PWs) bands (ev): -3.1143 -3.1143 -3.1141 -3.1141 1.1898 1.1898 1.1915 1.1915 5.6072 5.6072 5.6286 5.6286 6.5889 6.5889 6.6427 6.6427 7.7739 7.7739 7.8222 7.8222 10.5181 10.5181 10.5266 10.5266 11.5669 11.5669 11.5715 11.5715 k = 0.5000-0.0000 0.1256 ( 1524 PWs) bands (ev): -3.1259 -3.1259 -3.1256 -3.1256 1.2549 1.2549 1.2566 1.2566 5.5146 5.5146 5.5322 5.5322 6.5833 6.5833 6.6297 6.6297 7.7427 7.7427 7.7855 7.7855 10.5725 10.5725 10.5812 10.5812 11.6071 11.6071 11.6162 11.6162 k = 0.5000-0.0000 0.1130 ( 1526 PWs) bands (ev): -3.1367 -3.1367 -3.1364 -3.1364 1.3183 1.3183 1.3200 1.3200 5.4247 5.4247 5.4393 5.4393 6.5783 6.5783 6.6181 6.6181 7.7141 7.7141 7.7516 7.7516 10.6282 10.6282 10.6371 10.6371 11.6428 11.6428 11.6559 11.6559 k = 0.5000-0.0000 0.1005 ( 1530 PWs) bands (ev): -3.1465 -3.1465 -3.1464 -3.1464 1.3793 1.3793 1.3808 1.3808 5.3390 5.3390 5.3511 5.3511 6.5739 6.5739 6.6078 6.6078 7.6883 7.6883 7.7208 7.7208 10.6842 10.6842 10.6933 10.6933 11.6732 11.6732 11.6894 11.6894 k = 0.5000-0.0000 0.0879 ( 1528 PWs) bands (ev): -3.1555 -3.1555 -3.1553 -3.1553 1.4367 1.4367 1.4381 1.4381 5.2589 5.2589 5.2689 5.2689 6.5701 6.5701 6.5987 6.5987 7.6654 7.6654 7.6932 7.6932 10.7394 10.7394 10.7486 10.7486 11.6977 11.6977 11.7160 11.7160 k = 0.5000-0.0000 0.0754 ( 1528 PWs) bands (ev): -3.1633 -3.1633 -3.1632 -3.1632 1.4896 1.4896 1.4909 1.4909 5.1858 5.1858 5.1939 5.1939 6.5670 6.5670 6.5907 6.5907 7.6455 7.6455 7.6688 7.6688 10.7926 10.7926 10.8018 10.8018 11.7161 11.7161 11.7355 11.7355 k = 0.5000-0.0000 0.0628 ( 1524 PWs) bands (ev): -3.1701 -3.1701 -3.1700 -3.1700 1.5368 1.5368 1.5380 1.5380 5.1211 5.1211 5.1275 5.1275 6.5646 6.5646 6.5838 6.5838 7.6288 7.6288 7.6478 7.6478 10.8425 10.8425 10.8514 10.8514 11.7289 11.7289 11.7480 11.7480 k = 0.5000-0.0000 0.0502 ( 1530 PWs) bands (ev): -3.1757 -3.1757 -3.1756 -3.1756 1.5774 1.5774 1.5784 1.5784 5.0660 5.0660 5.0710 5.0710 6.5628 6.5628 6.5779 6.5779 7.6153 7.6153 7.6303 7.6303 10.8874 10.8874 10.8955 10.8955 11.7367 11.7367 11.7543 11.7543 k = 0.5000-0.0000 0.0377 ( 1526 PWs) bands (ev): -3.1801 -3.1801 -3.1800 -3.1800 1.6103 1.6103 1.6110 1.6110 5.0218 5.0218 5.0255 5.0255 6.5619 6.5619 6.5730 6.5730 7.6051 7.6051 7.6162 7.6162 10.9256 10.9256 10.9325 10.9325 11.7411 11.7411 11.7558 11.7558 k = 0.5000-0.0000 0.0251 ( 1520 PWs) bands (ev): -3.1833 -3.1833 -3.1832 -3.1832 1.6345 1.6345 1.6350 1.6350 4.9896 4.9896 4.9920 4.9920 6.5617 6.5617 6.5690 6.5690 7.5983 7.5983 7.6056 7.6056 10.9552 10.9552 10.9602 10.9602 11.7435 11.7435 11.7541 11.7541 k = 0.5000-0.0000 0.0126 ( 1522 PWs) bands (ev): -3.1852 -3.1852 -3.1851 -3.1851 1.6494 1.6494 1.6497 1.6497 4.9702 4.9702 4.9714 4.9714 6.5623 6.5623 6.5659 6.5659 7.5949 7.5949 7.5986 7.5986 10.9744 10.9744 10.9771 10.9771 11.7454 11.7454 11.7510 11.7510 k = 0.5000-0.0000-0.0000 ( 1524 PWs) bands (ev): -3.1858 -3.1858 -3.1858 -3.1858 1.6545 1.6545 1.6545 1.6545 4.9640 4.9640 4.9640 4.9640 6.5636 6.5636 6.5636 6.5636 7.5950 7.5950 7.5950 7.5950 10.9819 10.9819 10.9819 10.9819 11.7479 11.7479 11.7479 11.7479 k = 0.0000 0.0000 0.3642 ( 1506 PWs) bands (ev): -5.2582 -5.2582 -1.8654 -1.8654 1.9191 1.9191 3.5272 3.5272 4.7619 4.7619 5.9473 5.9473 6.1584 6.1584 6.9692 6.9692 7.6944 7.6944 8.5683 8.5683 10.3476 10.3476 10.9409 10.9409 13.1967 13.1967 13.4189 13.4189 k = 0.0128-0.0000 0.3642 ( 1508 PWs) bands (ev): -5.2566 -5.2566 -1.8639 -1.8639 1.9107 1.9107 3.5270 3.5270 4.7597 4.7597 5.9531 5.9531 6.1544 6.1544 6.9679 6.9679 7.7001 7.7001 8.5718 8.5718 10.3498 10.3498 10.9503 10.9503 13.1683 13.1683 13.3842 13.3842 k = 0.0256-0.0000 0.3642 ( 1512 PWs) bands (ev): -5.2520 -5.2520 -1.8595 -1.8595 1.8858 1.8858 3.5262 3.5262 4.7537 4.7537 5.9665 5.9665 6.1458 6.1458 6.9643 6.9643 7.7165 7.7165 8.5825 8.5825 10.3564 10.3564 10.9783 10.9783 13.0911 13.0911 13.2929 13.2929 k = 0.0385-0.0000 0.3642 ( 1512 PWs) bands (ev): -5.2442 -5.2442 -1.8522 -1.8522 1.8448 1.8448 3.5246 3.5246 4.7451 4.7451 5.9733 5.9733 6.1459 6.1459 6.9599 6.9599 7.7419 7.7419 8.6002 8.6002 10.3673 10.3673 11.0239 11.0239 12.9810 12.9810 13.1670 13.1670 k = 0.0513-0.0000 0.3642 ( 1512 PWs) bands (ev): -5.2333 -5.2333 -1.8420 -1.8420 1.7885 1.7885 3.5220 3.5220 4.7357 4.7357 5.9544 5.9544 6.1727 6.1727 6.9565 6.9565 7.7744 7.7744 8.6249 8.6249 10.3824 10.3824 11.0860 11.0860 12.8511 12.8511 13.0220 13.0220 k = 0.0641-0.0000 0.3642 ( 1516 PWs) bands (ev): -5.2193 -5.2193 -1.8289 -1.8289 1.7180 1.7180 3.5179 3.5179 4.7271 4.7271 5.9086 5.9086 6.2263 6.2263 6.9554 6.9554 7.8119 7.8119 8.6566 8.6566 10.4012 10.4012 11.1624 11.1624 12.7100 12.7100 12.8670 12.8670 k = 0.0769-0.0000 0.3642 ( 1516 PWs) bands (ev): -5.2022 -5.2022 -1.8129 -1.8129 1.6345 1.6345 3.5117 3.5117 4.7210 4.7210 5.8459 5.8459 6.2964 6.2964 6.9576 6.9576 7.8528 7.8528 8.6950 8.6950 10.4234 10.4234 11.2504 11.2504 12.5635 12.5635 12.7076 12.7076 k = 0.0897-0.0000 0.3642 ( 1516 PWs) bands (ev): -5.1820 -5.1820 -1.7940 -1.7940 1.5393 1.5393 3.5026 3.5026 4.7182 4.7182 5.7736 5.7736 6.3757 6.3757 6.9633 6.9633 7.8959 7.8959 8.7398 8.7398 10.4480 10.4480 11.3457 11.3457 12.4160 12.4160 12.5490 12.5490 k = 0.1026-0.0000 0.3642 ( 1518 PWs) bands (ev): -5.1587 -5.1587 -1.7722 -1.7722 1.4338 1.4338 3.4898 3.4898 4.7197 4.7197 5.6963 5.6963 6.4604 6.4604 6.9728 6.9728 7.9402 7.9402 8.7906 8.7906 10.4737 10.4737 11.4411 11.4411 12.2713 12.2713 12.3985 12.3985 k = 0.1154-0.0000 0.3642 ( 1520 PWs) bands (ev): -5.1323 -5.1323 -1.7476 -1.7476 1.3193 1.3193 3.4722 3.4722 4.7258 4.7258 5.6177 5.6177 6.5477 6.5477 6.9858 6.9858 7.9854 7.9854 8.8467 8.8467 10.4987 10.4987 11.5221 11.5221 12.1327 12.1327 12.2703 12.2703 k = 0.1282-0.0000 0.3642 ( 1524 PWs) bands (ev): -5.1028 -5.1028 -1.7202 -1.7202 1.1972 1.1972 3.4489 3.4489 4.7368 4.7368 5.5407 5.5407 6.6358 6.6358 7.0023 7.0023 8.0310 8.0310 8.9072 8.9072 10.5197 10.5197 11.5608 11.5608 12.0031 12.0031 12.1928 12.1928 k = 0.1410-0.0000 0.3642 ( 1520 PWs) bands (ev): -5.0702 -5.0702 -1.6900 -1.6900 1.0687 1.0687 3.4186 3.4186 4.7526 4.7526 5.4683 5.4683 6.7234 6.7234 7.0219 7.0219 8.0769 8.0769 8.9710 8.9710 10.5328 10.5328 11.5265 11.5265 11.8872 11.8872 12.1957 12.1957 k = 0.1538-0.0000 0.3642 ( 1516 PWs) bands (ev): -5.0345 -5.0345 -1.6571 -1.6571 0.9350 0.9350 3.3802 3.3802 4.7732 4.7732 5.4027 5.4027 6.8095 6.8095 7.0445 7.0445 8.1232 8.1232 9.0367 9.0367 10.5326 10.5326 11.4260 11.4260 11.7931 11.7931 12.2686 12.2686 k = 0.1667-0.0000 0.3642 ( 1514 PWs) bands (ev): -4.9956 -4.9956 -1.6216 -1.6216 0.7970 0.7970 3.3327 3.3327 4.7984 4.7984 5.3461 5.3461 6.8936 6.8936 7.0698 7.0698 8.1697 8.1697 9.1025 9.1025 10.5142 10.5142 11.2897 11.2897 11.7277 11.7277 12.3778 12.3778 k = 0.1795-0.0000 0.3642 ( 1514 PWs) bands (ev): -4.9538 -4.9538 -1.5835 -1.5835 0.6559 0.6559 3.2757 3.2757 4.8279 4.8279 5.3001 5.3001 6.9751 6.9751 7.0978 7.0978 8.2165 8.2165 9.1662 9.1662 10.4747 10.4747 11.1372 11.1372 11.6943 11.6943 12.5008 12.5008 k = 0.1923-0.0000 0.3642 ( 1514 PWs) bands (ev): -4.9088 -4.9088 -1.5430 -1.5430 0.5123 0.5123 3.2086 3.2086 4.8617 4.8617 5.2657 5.2657 7.0532 7.0532 7.1289 7.1289 8.2636 8.2636 9.2249 9.2249 10.4158 10.4158 10.9780 10.9780 11.6916 11.6916 12.6250 12.6250 k = 0.2051-0.0000 0.3642 ( 1510 PWs) bands (ev): -4.8608 -4.8608 -1.5002 -1.5002 0.3674 0.3674 3.1316 3.1316 4.8993 4.8993 5.2437 5.2437 7.1246 7.1246 7.1660 7.1660 8.3110 8.3110 9.2748 9.2748 10.3442 10.3442 10.8168 10.8168 11.7139 11.7139 12.7411 12.7411 k = 0.2179-0.0000 0.3642 ( 1510 PWs) bands (ev): -4.8097 -4.8097 -1.4555 -1.4555 0.2218 0.2218 3.0453 3.0453 4.9406 4.9406 5.2342 5.2342 7.1777 7.1777 7.2205 7.2205 8.3585 8.3585 9.3105 9.3105 10.2694 10.2694 10.6563 10.6563 11.7533 11.7533 12.8395 12.8395 k = 0.2308-0.0000 0.3642 ( 1512 PWs) bands (ev): -4.7555 -4.7555 -1.4093 -1.4093 0.0765 0.0765 2.9504 2.9504 4.9852 4.9852 5.2368 5.2368 7.2165 7.2165 7.2882 7.2882 8.4058 8.4058 9.3249 9.3249 10.2025 10.2025 10.4985 10.4985 11.8007 11.8007 12.9080 12.9080 k = 0.2436-0.0000 0.3642 ( 1508 PWs) bands (ev): -4.6983 -4.6983 -1.3621 -1.3621 -0.0672 -0.0672 2.8479 2.8479 5.0329 5.0329 5.2512 5.2512 7.2527 7.2527 7.3572 7.3572 8.4527 8.4527 9.3109 9.3109 10.1531 10.1531 10.3461 10.3461 11.8475 11.8475 12.9189 12.9189 k = 0.2564-0.0000 0.3642 ( 1506 PWs) bands (ev): -4.6380 -4.6380 -1.3152 -1.3152 -0.2080 -0.2080 2.7390 2.7390 5.0836 5.0836 5.2765 5.2765 7.2883 7.2883 7.4251 7.4251 8.4986 8.4986 9.2645 9.2645 10.1183 10.1183 10.2100 10.2100 11.8856 11.8856 12.8318 12.8318 k = 0.2692-0.0000 0.3642 ( 1504 PWs) bands (ev): -4.5747 -4.5747 -1.2706 -1.2706 -0.3434 -0.3434 2.6248 2.6248 5.1370 5.1370 5.3119 5.3119 7.3235 7.3235 7.4913 7.4913 8.5425 8.5425 9.1882 9.1882 10.0294 10.0294 10.1599 10.1599 11.9079 11.9079 12.7432 12.7432 k = 0.2821-0.0000 0.3642 ( 1510 PWs) bands (ev): -4.5084 -4.5084 -1.2322 -1.2322 -0.4692 -0.4692 2.5062 2.5062 5.1934 5.1934 5.3563 5.3563 7.3577 7.3577 7.5557 7.5557 8.5830 8.5830 9.0892 9.0892 9.9014 9.9014 10.1769 10.1769 11.9099 11.9099 12.6597 12.6597 k = 0.2949-0.0000 0.3642 ( 1510 PWs) bands (ev): -4.4390 -4.4390 -1.2074 -1.2074 -0.5778 -0.5778 2.3843 2.3843 5.2528 5.2528 5.4088 5.4088 7.3903 7.3903 7.6181 7.6181 8.6181 8.6181 8.9752 8.9752 9.7793 9.7793 10.2125 10.2125 11.8900 11.8900 12.5808 12.5808 k = 0.3077-0.0000 0.3642 ( 1510 PWs) bands (ev): -4.3667 -4.3667 -1.2088 -1.2088 -0.6562 -0.6562 2.2600 2.2600 5.3156 5.3156 5.4684 5.4684 7.4203 7.4203 7.6781 7.6781 8.6446 8.6446 8.8527 8.8527 9.6707 9.6707 10.2568 10.2568 11.8503 11.8503 12.5026 12.5026 k = 0.3205-0.0000 0.3642 ( 1512 PWs) bands (ev): -4.2913 -4.2913 -1.2495 -1.2495 -0.6914 -0.6914 2.1339 2.1339 5.3819 5.3819 5.5339 5.5339 7.4466 7.4466 7.7352 7.7352 8.6546 8.6546 8.7304 8.7304 9.5811 9.5811 10.3050 10.3050 11.7954 11.7954 12.4178 12.4179 k = 0.3333-0.0000 0.3642 ( 1510 PWs) bands (ev): -4.2130 -4.2130 -1.3290 -1.3290 -0.6834 -0.6834 2.0066 2.0066 5.4518 5.4518 5.6048 5.6048 7.4675 7.4675 7.7885 7.7885 8.5846 8.5846 8.6720 8.6720 9.5156 9.5156 10.3538 10.3538 11.7306 11.7306 12.3232 12.3232 k = 0.3462-0.0000 0.3642 ( 1512 PWs) bands (ev): -4.1317 -4.1317 -1.4345 -1.4345 -0.6450 -0.6450 1.8789 1.8789 5.5255 5.5255 5.6803 5.6803 7.4814 7.4814 7.8359 7.8359 8.4623 8.4623 8.6517 8.6517 9.4775 9.4775 10.4004 10.4004 11.6611 11.6611 12.2244 12.2244 k = 0.3590-0.0000 0.3642 ( 1508 PWs) bands (ev): -4.0474 -4.0474 -1.5538 -1.5538 -0.5883 -0.5883 1.7510 1.7510 5.6028 5.6028 5.7600 5.7600 7.4860 7.4860 7.8728 7.8728 8.3451 8.3451 8.6197 8.6197 9.4666 9.4666 10.4419 10.4419 11.5918 11.5918 12.1267 12.1267 k = 0.3718-0.0000 0.3642 ( 1508 PWs) bands (ev): -3.9603 -3.9603 -1.6799 -1.6799 -0.5202 -0.5202 1.6235 1.6235 5.6838 5.6838 5.8433 5.8433 7.4790 7.4790 7.8885 7.8885 8.2474 8.2474 8.5788 8.5788 9.4793 9.4793 10.4755 10.4755 11.5271 11.5271 12.0323 12.0323 k = 0.3846-0.0000 0.3642 ( 1510 PWs) bands (ev): -3.8702 -3.8702 -1.8090 -1.8090 -0.4444 -0.4444 1.4966 1.4966 5.7683 5.7683 5.9300 5.9300 7.4582 7.4582 7.8630 7.8630 8.1897 8.1897 8.5356 8.5356 9.5102 9.5102 10.4979 10.4979 11.4708 11.4708 11.9425 11.9425 k = 0.3974-0.0000 0.3642 ( 1506 PWs) bands (ev): -3.7772 -3.7772 -1.9390 -1.9390 -0.3628 -0.3628 1.3706 1.3706 5.8560 5.8560 6.0196 6.0196 7.4221 7.4221 7.7898 7.7898 8.1794 8.1794 8.4958 8.4958 9.5544 9.5544 10.5060 10.5060 11.4263 11.4263 11.8582 11.8582 k = 0.4103-0.0000 0.3642 ( 1508 PWs) bands (ev): -3.6814 -3.6814 -2.0689 -2.0689 -0.2765 -0.2765 1.2459 1.2459 5.9468 5.9468 6.1116 6.1116 7.3705 7.3705 7.6887 7.6887 8.1964 8.1964 8.4629 8.4629 9.6083 9.6083 10.4976 10.4976 11.3954 11.3954 11.7801 11.7801 k = 0.4231-0.0000 0.3642 ( 1504 PWs) bands (ev): -3.5827 -3.5827 -2.1978 -2.1978 -0.1862 -0.1862 1.1226 1.1226 6.0402 6.0402 6.2056 6.2056 7.3048 7.3048 7.5774 7.5774 8.2235 8.2235 8.4377 8.4377 9.6691 9.6691 10.4725 10.4725 11.3781 11.3781 11.7088 11.7088 k = 0.4359-0.0000 0.3642 ( 1506 PWs) bands (ev): -3.4813 -3.4813 -2.3254 -2.3254 -0.0922 -0.0922 1.0010 1.0010 6.1359 6.1359 6.3007 6.3007 7.2276 7.2276 7.4636 7.4636 8.2529 8.2529 8.4194 8.4194 9.7350 9.7350 10.4320 10.4320 11.3723 11.3723 11.6448 11.6448 k = 0.4487-0.0000 0.3642 ( 1510 PWs) bands (ev): -3.3771 -3.3771 -2.4513 -2.4513 0.0050 0.0050 0.8812 0.8812 6.2332 6.2332 6.3954 6.3954 7.1431 7.1431 7.3504 7.3504 8.2812 8.2812 8.4062 8.4062 9.8047 9.8047 10.3792 10.3792 11.3751 11.3751 11.5883 11.5883 k = 0.4615-0.0000 0.3642 ( 1510 PWs) bands (ev): -3.2702 -3.2702 -2.5752 -2.5752 0.1053 0.1053 0.7634 0.7634 6.3310 6.3310 6.4864 6.4864 7.0574 7.0574 7.2400 7.2400 8.3070 8.3070 8.3960 8.3960 9.8771 9.8771 10.3173 10.3173 11.3837 11.3837 11.5394 11.5394 k = 0.4744-0.0000 0.3642 ( 1508 PWs) bands (ev): -3.1607 -3.1607 -2.6970 -2.6970 0.2085 0.2085 0.6476 0.6476 6.4271 6.4271 6.5649 6.5649 6.9814 6.9814 7.1345 7.1345 8.3295 8.3295 8.3865 8.3865 9.9514 9.9514 10.2490 10.2490 11.3968 11.3968 11.4980 11.4980 k = 0.4872-0.0000 0.3642 ( 1508 PWs) bands (ev): -3.0485 -3.0485 -2.8166 -2.8166 0.3145 0.3145 0.5342 0.5342 6.5166 6.5166 6.6079 6.6079 6.9402 6.9402 7.0383 7.0383 8.3484 8.3484 8.3763 8.3763 10.0267 10.0267 10.1767 10.1767 11.4141 11.4141 11.4638 11.4638 k = 0.5000-0.0000 0.3642 ( 1516 PWs) bands (ev): -2.9338 -2.9338 -2.9338 -2.9338 0.4231 0.4231 0.4231 0.4231 6.5866 6.5866 6.5866 6.5866 6.9641 6.9641 6.9641 6.9641 8.3638 8.3638 8.3638 8.3638 10.1022 10.1022 10.1022 10.1022 11.4361 11.4361 11.4361 11.4361 Writing output data file Sb.save init_run : 0.13s CPU 0.30s WALL ( 1 calls) electrons : 46.58s CPU 47.80s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 46.58s CPU 47.80s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.05s CPU 0.06s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 318 calls) cegterg : 42.77s CPU 43.66s WALL ( 401 calls) Called by sum_band: Called by *egterg: h_psi : 19.14s CPU 19.82s WALL ( 6700 calls) s_psi : 1.96s CPU 2.12s WALL ( 6700 calls) g_psi : 0.04s CPU 0.06s WALL ( 5981 calls) cdiaghg : 19.97s CPU 20.31s WALL ( 6299 calls) cegterg:over : 1.38s CPU 1.35s WALL ( 5981 calls) cegterg:upda : 1.06s CPU 1.03s WALL ( 5981 calls) cegterg:last : 0.54s CPU 0.55s WALL ( 1272 calls) cdiaghg:chol : 1.02s CPU 1.03s WALL ( 6299 calls) cdiaghg:inve : 0.38s CPU 0.43s WALL ( 6299 calls) cdiaghg:para : 1.14s CPU 1.26s WALL ( 12598 calls) Called by h_psi: h_psi:vloc : 14.60s CPU 15.24s WALL ( 6700 calls) h_psi:vnl : 4.50s CPU 4.55s WALL ( 6700 calls) add_vuspsi : 2.59s CPU 2.62s WALL ( 6700 calls) General routines calbec : 1.88s CPU 1.91s WALL ( 6700 calls) fft : 0.01s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 13.64s CPU 14.15s WALL ( 432188 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.08s CPU 0.10s WALL ( 636 calls) Parallel routines fft_scatter : 7.58s CPU 7.89s WALL ( 432211 calls) PWSCF : 0m52.68s CPU 1m 9.46s WALL This run was terminated on: 21:13:37 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=