Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:46:32 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: ./BaxCuAsx2.save/ file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 59 46 13 1148 778 123 Max 60 47 14 1150 795 124 Sum 2139 1661 483 41367 28365 4447 bravais-lattice index = 14 lattice parameter (alat) = 11.2172 a.u. unit-cell volume = 671.6374 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 42.00 number of Kohn-Sham states= 50 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 237.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.217189 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.719496 celldm(5)= -0.719496 celldm(6)= 0.438993 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.438993 0.898491 0.000000 ) a(3) = ( -0.719496 -0.449245 0.529626 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.488589 0.944062 ) b(2) = ( 0.000000 1.112978 0.944062 ) b(3) = ( 0.000000 0.000000 1.888125 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) As 5.00 74.92160 As( 1.00) Cu 11.00 63.54600 Cu( 1.00) 4 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 334 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029940 k( 2) = ( 0.0000000 0.0000000 0.0188812), wk = 0.0029940 k( 3) = ( 0.0000000 0.0000000 0.0377625), wk = 0.0029940 k( 4) = ( 0.0000000 0.0000000 0.0566437), wk = 0.0029940 k( 5) = ( 0.0000000 0.0000000 0.0755250), wk = 0.0029940 k( 6) = ( 0.0000000 0.0000000 0.0944062), wk = 0.0029940 k( 7) = ( 0.0000000 0.0000000 0.1132875), wk = 0.0029940 k( 8) = ( 0.0000000 0.0000000 0.1321687), wk = 0.0029940 k( 9) = ( 0.0000000 0.0000000 0.1510500), wk = 0.0029940 k( 10) = ( 0.0000000 0.0000000 0.1699312), wk = 0.0029940 k( 11) = ( 0.0000000 0.0000000 0.1888125), wk = 0.0029940 k( 12) = ( 0.0000000 0.0000000 0.2076937), wk = 0.0029940 k( 13) = ( 0.0000000 0.0000000 0.2265750), wk = 0.0029940 k( 14) = ( 0.0000000 0.0000000 0.2454562), wk = 0.0029940 k( 15) = ( 0.0000000 0.0000000 0.2643375), wk = 0.0029940 k( 16) = ( 0.0000000 0.0000000 0.2832187), wk = 0.0029940 k( 17) = ( 0.0000000 0.0000000 0.3021000), wk = 0.0029940 k( 18) = ( 0.0000000 0.0000000 0.3209812), wk = 0.0029940 k( 19) = ( 0.0000000 0.0000000 0.3398625), wk = 0.0029940 k( 20) = ( 0.0000000 0.0000000 0.3587437), wk = 0.0029940 k( 21) = ( 0.0000000 0.0000000 0.3776250), wk = 0.0029940 k( 22) = ( 0.0000000 0.0000000 0.3965062), wk = 0.0029940 k( 23) = ( 0.0000000 0.0000000 0.4153875), wk = 0.0029940 k( 24) = ( 0.0000000 0.0000000 0.4342687), wk = 0.0029940 k( 25) = ( 0.0000000 0.0000000 0.4531500), wk = 0.0029940 k( 26) = ( 0.0000000 0.0000000 0.4720312), wk = 0.0029940 k( 27) = ( 0.0000000 0.0000000 0.4909125), wk = 0.0029940 k( 28) = ( 0.0000000 0.0000000 0.5097937), wk = 0.0029940 k( 29) = ( 0.0000000 0.0000000 0.5286750), wk = 0.0029940 k( 30) = ( 0.0000000 0.0000000 0.5475562), wk = 0.0029940 k( 31) = ( 0.0000000 0.0000000 0.5664375), wk = 0.0029940 k( 32) = ( 0.0000000 0.0000000 0.5853187), wk = 0.0029940 k( 33) = ( 0.0000000 0.0000000 0.6042000), wk = 0.0029940 k( 34) = ( 0.0000000 0.0000000 0.6230812), wk = 0.0029940 k( 35) = ( 0.0000000 0.0000000 0.6419625), wk = 0.0029940 k( 36) = ( 0.0000000 0.0000000 0.6608437), wk = 0.0029940 k( 37) = ( 0.0000000 0.0000000 0.6797250), wk = 0.0029940 k( 38) = ( 0.0000000 0.0000000 0.6986062), wk = 0.0029940 k( 39) = ( 0.0000000 0.0000000 0.7174875), wk = 0.0029940 k( 40) = ( 0.0000000 0.0000000 0.7363687), wk = 0.0029940 k( 41) = ( 0.0000000 0.0000000 0.7552500), wk = 0.0029940 k( 42) = ( 0.0000000 0.0000000 0.7741312), wk = 0.0029940 k( 43) = ( 0.0000000 0.0000000 0.7930125), wk = 0.0029940 k( 44) = ( 0.0000000 0.0000000 0.8118937), wk = 0.0029940 k( 45) = ( 0.0000000 0.0000000 0.8307750), wk = 0.0029940 k( 46) = ( 0.0000000 0.0000000 0.8496562), wk = 0.0029940 k( 47) = ( 0.0000000 0.0000000 0.8685375), wk = 0.0029940 k( 48) = ( 0.0000000 0.0000000 0.8874187), wk = 0.0029940 k( 49) = ( 0.0000000 0.0000000 0.9063000), wk = 0.0029940 k( 50) = ( 0.0000000 0.0000000 0.9251812), wk = 0.0029940 k( 51) = ( 0.0000000 0.0000000 0.9440625), wk = 0.0029940 k( 52) = ( 0.0000000 0.0000000 0.9440625), wk = 0.0029940 k( 53) = ( -0.0097465 0.0156097 0.9440625), wk = 0.0029940 k( 54) = ( -0.0194931 0.0312194 0.9440625), wk = 0.0029940 k( 55) = ( -0.0292396 0.0468292 0.9440625), wk = 0.0029940 k( 56) = ( -0.0389861 0.0624389 0.9440625), wk = 0.0029940 k( 57) = ( -0.0487327 0.0780486 0.9440625), wk = 0.0029940 k( 58) = ( -0.0584792 0.0936583 0.9440625), wk = 0.0029940 k( 59) = ( -0.0682257 0.1092680 0.9440625), wk = 0.0029940 k( 60) = ( -0.0779722 0.1248777 0.9440625), wk = 0.0029940 k( 61) = ( -0.0877188 0.1404874 0.9440625), wk = 0.0029940 k( 62) = ( -0.0974653 0.1560972 0.9440625), wk = 0.0029940 k( 63) = ( -0.0974653 0.1560972 0.9440625), wk = 0.0029940 k( 64) = ( -0.1044055 0.1672124 0.9309584), wk = 0.0029940 k( 65) = ( -0.1113458 0.1783277 0.9178543), wk = 0.0029940 k( 66) = ( -0.1182861 0.1894430 0.9047503), wk = 0.0029940 k( 67) = ( -0.1252263 0.2005583 0.8916462), wk = 0.0029940 k( 68) = ( -0.1321666 0.2116736 0.8785421), wk = 0.0029940 k( 69) = ( -0.1391068 0.2227888 0.8654381), wk = 0.0029940 k( 70) = ( -0.1460471 0.2339041 0.8523340), wk = 0.0029940 k( 71) = ( -0.1529873 0.2450194 0.8392299), wk = 0.0029940 k( 72) = ( -0.1599276 0.2561347 0.8261259), wk = 0.0029940 k( 73) = ( -0.1668678 0.2672500 0.8130218), wk = 0.0029940 k( 74) = ( -0.1738081 0.2783652 0.7999177), wk = 0.0029940 k( 75) = ( -0.1807483 0.2894805 0.7868137), wk = 0.0029940 k( 76) = ( -0.1876886 0.3005958 0.7737096), wk = 0.0029940 k( 77) = ( -0.1946288 0.3117111 0.7606055), wk = 0.0029940 k( 78) = ( -0.2015691 0.3228263 0.7475015), wk = 0.0029940 k( 79) = ( -0.2085094 0.3339416 0.7343974), wk = 0.0029940 k( 80) = ( -0.2154496 0.3450569 0.7212933), wk = 0.0029940 k( 81) = ( -0.2223899 0.3561722 0.7081893), wk = 0.0029940 k( 82) = ( -0.2293301 0.3672875 0.6950852), wk = 0.0029940 k( 83) = ( -0.2362704 0.3784027 0.6819811), wk = 0.0029940 k( 84) = ( -0.2432106 0.3895180 0.6688771), wk = 0.0029940 k( 85) = ( -0.2501509 0.4006333 0.6557730), wk = 0.0029940 k( 86) = ( -0.2570911 0.4117486 0.6426690), wk = 0.0029940 k( 87) = ( -0.2640314 0.4228639 0.6295649), wk = 0.0029940 k( 88) = ( -0.2709716 0.4339791 0.6164608), wk = 0.0029940 k( 89) = ( -0.2779119 0.4450944 0.6033568), wk = 0.0029940 k( 90) = ( -0.2848521 0.4562097 0.5902527), wk = 0.0029940 k( 91) = ( -0.2917924 0.4673250 0.5771486), wk = 0.0029940 k( 92) = ( -0.2987326 0.4784402 0.5640446), wk = 0.0029940 k( 93) = ( -0.2987326 0.4784402 0.5640446), wk = 0.0029940 k( 94) = ( -0.2917854 0.4673137 0.5509272), wk = 0.0029940 k( 95) = ( -0.2848381 0.4561872 0.5378099), wk = 0.0029940 k( 96) = ( -0.2778908 0.4450607 0.5246926), wk = 0.0029940 k( 97) = ( -0.2709436 0.4339342 0.5115753), wk = 0.0029940 k( 98) = ( -0.2639963 0.4228077 0.4984580), wk = 0.0029940 k( 99) = ( -0.2570490 0.4116811 0.4853407), wk = 0.0029940 k( 100) = ( -0.2501018 0.4005546 0.4722233), wk = 0.0029940 k( 101) = ( -0.2431545 0.3894281 0.4591060), wk = 0.0029940 k( 102) = ( -0.2362072 0.3783016 0.4459887), wk = 0.0029940 k( 103) = ( -0.2292599 0.3671751 0.4328714), wk = 0.0029940 k( 104) = ( -0.2223127 0.3560486 0.4197541), wk = 0.0029940 k( 105) = ( -0.2153654 0.3449220 0.4066368), wk = 0.0029940 k( 106) = ( -0.2084181 0.3337955 0.3935194), wk = 0.0029940 k( 107) = ( -0.2014709 0.3226690 0.3804021), wk = 0.0029940 k( 108) = ( -0.1945236 0.3115425 0.3672848), wk = 0.0029940 k( 109) = ( -0.1875763 0.3004160 0.3541675), wk = 0.0029940 k( 110) = ( -0.1806290 0.2892894 0.3410502), wk = 0.0029940 k( 111) = ( -0.1736818 0.2781629 0.3279329), wk = 0.0029940 k( 112) = ( -0.1667345 0.2670364 0.3148156), wk = 0.0029940 k( 113) = ( -0.1597872 0.2559099 0.3016983), wk = 0.0029940 k( 114) = ( -0.1528400 0.2447834 0.2885809), wk = 0.0029940 k( 115) = ( -0.1458927 0.2336569 0.2754636), wk = 0.0029940 k( 116) = ( -0.1389454 0.2225303 0.2623463), wk = 0.0029940 k( 117) = ( -0.1319982 0.2114038 0.2492290), wk = 0.0029940 k( 118) = ( -0.1250509 0.2002773 0.2361117), wk = 0.0029940 k( 119) = ( -0.1181036 0.1891508 0.2229944), wk = 0.0029940 k( 120) = ( -0.1111563 0.1780243 0.2098770), wk = 0.0029940 k( 121) = ( -0.1042091 0.1668978 0.1967597), wk = 0.0029940 k( 122) = ( -0.0972618 0.1557712 0.1836424), wk = 0.0029940 k( 123) = ( -0.0903145 0.1446447 0.1705251), wk = 0.0029940 k( 124) = ( -0.0833673 0.1335182 0.1574078), wk = 0.0029940 k( 125) = ( -0.0764200 0.1223917 0.1442905), wk = 0.0029940 k( 126) = ( -0.0694727 0.1112652 0.1311732), wk = 0.0029940 k( 127) = ( -0.0625254 0.1001387 0.1180558), wk = 0.0029940 k( 128) = ( -0.0555782 0.0890121 0.1049385), wk = 0.0029940 k( 129) = ( -0.0486309 0.0778856 0.0918212), wk = 0.0029940 k( 130) = ( -0.0416836 0.0667591 0.0787039), wk = 0.0029940 k( 131) = ( -0.0347363 0.0556326 0.0655866), wk = 0.0029940 k( 132) = ( -0.0277891 0.0445061 0.0524693), wk = 0.0029940 k( 133) = ( -0.0208418 0.0333795 0.0393519), wk = 0.0029940 k( 134) = ( -0.0138945 0.0222530 0.0262346), wk = 0.0029940 k( 135) = ( -0.0069473 0.0111265 0.0131173), wk = 0.0029940 k( 136) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029940 k( 137) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029940 k( 138) = ( 0.0156250 0.0097561 -0.0000000), wk = 0.0029940 k( 139) = ( 0.0312500 0.0195121 -0.0000000), wk = 0.0029940 k( 140) = ( 0.0468750 0.0292682 -0.0000000), wk = 0.0029940 k( 141) = ( 0.0625000 0.0390243 -0.0000000), wk = 0.0029940 k( 142) = ( 0.0781250 0.0487804 -0.0000000), wk = 0.0029940 k( 143) = ( 0.0937500 0.0585364 -0.0000000), wk = 0.0029940 k( 144) = ( 0.1093750 0.0682925 -0.0000000), wk = 0.0029940 k( 145) = ( 0.1250000 0.0780486 -0.0000000), wk = 0.0029940 k( 146) = ( 0.1406250 0.0878047 -0.0000000), wk = 0.0029940 k( 147) = ( 0.1562500 0.0975607 -0.0000000), wk = 0.0029940 k( 148) = ( 0.1718750 0.1073168 -0.0000000), wk = 0.0029940 k( 149) = ( 0.1875000 0.1170729 -0.0000000), wk = 0.0029940 k( 150) = ( 0.2031250 0.1268289 -0.0000000), wk = 0.0029940 k( 151) = ( 0.2187500 0.1365850 -0.0000000), wk = 0.0029940 k( 152) = ( 0.2343750 0.1463411 -0.0000000), wk = 0.0029940 k( 153) = ( 0.2500000 0.1560972 -0.0000000), wk = 0.0029940 k( 154) = ( 0.2656250 0.1658532 -0.0000000), wk = 0.0029940 k( 155) = ( 0.2812500 0.1756093 -0.0000000), wk = 0.0029940 k( 156) = ( 0.2968750 0.1853654 -0.0000000), wk = 0.0029940 k( 157) = ( 0.3125000 0.1951214 -0.0000000), wk = 0.0029940 k( 158) = ( 0.3281250 0.2048775 -0.0000000), wk = 0.0029940 k( 159) = ( 0.3437500 0.2146336 -0.0000000), wk = 0.0029940 k( 160) = ( 0.3593750 0.2243897 -0.0000000), wk = 0.0029940 k( 161) = ( 0.3750000 0.2341457 -0.0000000), wk = 0.0029940 k( 162) = ( 0.3906250 0.2439018 -0.0000000), wk = 0.0029940 k( 163) = ( 0.4062500 0.2536579 -0.0000000), wk = 0.0029940 k( 164) = ( 0.4218750 0.2634140 -0.0000000), wk = 0.0029940 k( 165) = ( 0.4375000 0.2731700 -0.0000000), wk = 0.0029940 k( 166) = ( 0.4531250 0.2829261 -0.0000000), wk = 0.0029940 k( 167) = ( 0.4687500 0.2926822 -0.0000000), wk = 0.0029940 k( 168) = ( 0.4843750 0.3024382 -0.0000000), wk = 0.0029940 k( 169) = ( 0.5000000 0.3121943 -0.0000000), wk = 0.0029940 k( 170) = ( 0.5000000 0.3121943 -0.0000000), wk = 0.0029940 k( 171) = ( 0.4930598 0.3233096 0.0131041), wk = 0.0029940 k( 172) = ( 0.4861195 0.3344249 0.0262081), wk = 0.0029940 k( 173) = ( 0.4791792 0.3455401 0.0393122), wk = 0.0029940 k( 174) = ( 0.4722390 0.3566554 0.0524163), wk = 0.0029940 k( 175) = ( 0.4652987 0.3677707 0.0655203), wk = 0.0029940 k( 176) = ( 0.4583585 0.3788860 0.0786244), wk = 0.0029940 k( 177) = ( 0.4514182 0.3900013 0.0917285), wk = 0.0029940 k( 178) = ( 0.4444780 0.4011165 0.1048325), wk = 0.0029940 k( 179) = ( 0.4375377 0.4122318 0.1179366), wk = 0.0029940 k( 180) = ( 0.4305975 0.4233471 0.1310407), wk = 0.0029940 k( 181) = ( 0.4236572 0.4344624 0.1441447), wk = 0.0029940 k( 182) = ( 0.4167170 0.4455777 0.1572488), wk = 0.0029940 k( 183) = ( 0.4097767 0.4566929 0.1703529), wk = 0.0029940 k( 184) = ( 0.4028365 0.4678082 0.1834569), wk = 0.0029940 k( 185) = ( 0.3958962 0.4789235 0.1965610), wk = 0.0029940 k( 186) = ( 0.3889559 0.4900388 0.2096651), wk = 0.0029940 k( 187) = ( 0.3820157 0.5011540 0.2227691), wk = 0.0029940 k( 188) = ( 0.3750754 0.5122693 0.2358732), wk = 0.0029940 k( 189) = ( 0.3681352 0.5233846 0.2489773), wk = 0.0029940 k( 190) = ( 0.3611949 0.5344999 0.2620813), wk = 0.0029940 k( 191) = ( 0.3542547 0.5456152 0.2751854), wk = 0.0029940 k( 192) = ( 0.3473144 0.5567304 0.2882894), wk = 0.0029940 k( 193) = ( 0.3403742 0.5678457 0.3013935), wk = 0.0029940 k( 194) = ( 0.3334339 0.5789610 0.3144976), wk = 0.0029940 k( 195) = ( 0.3264937 0.5900763 0.3276016), wk = 0.0029940 k( 196) = ( 0.3195534 0.6011916 0.3407057), wk = 0.0029940 k( 197) = ( 0.3126132 0.6123068 0.3538098), wk = 0.0029940 k( 198) = ( 0.3056729 0.6234221 0.3669138), wk = 0.0029940 k( 199) = ( 0.2987326 0.6345374 0.3800179), wk = 0.0029940 k( 200) = ( 0.2987326 0.6345374 0.3800179), wk = 0.0029940 k( 201) = ( 0.2821364 0.6302014 0.3851298), wk = 0.0029940 k( 202) = ( 0.2655401 0.6258653 0.3902416), wk = 0.0029940 k( 203) = ( 0.2489439 0.6215293 0.3953535), wk = 0.0029940 k( 204) = ( 0.2323476 0.6171933 0.4004653), wk = 0.0029940 k( 205) = ( 0.2157514 0.6128572 0.4055772), wk = 0.0029940 k( 206) = ( 0.1991551 0.6085212 0.4106890), wk = 0.0029940 k( 207) = ( 0.1825588 0.6041852 0.4158009), wk = 0.0029940 k( 208) = ( 0.1659626 0.5998491 0.4209127), wk = 0.0029940 k( 209) = ( 0.1493663 0.5955131 0.4260246), wk = 0.0029940 k( 210) = ( 0.1327701 0.5911771 0.4311364), wk = 0.0029940 k( 211) = ( 0.1161738 0.5868410 0.4362483), wk = 0.0029940 k( 212) = ( 0.0995776 0.5825050 0.4413601), wk = 0.0029940 k( 213) = ( 0.0829813 0.5781690 0.4464720), wk = 0.0029940 k( 214) = ( 0.0663850 0.5738329 0.4515838), wk = 0.0029940 k( 215) = ( 0.0497888 0.5694969 0.4566957), wk = 0.0029940 k( 216) = ( 0.0331925 0.5651609 0.4618075), wk = 0.0029940 k( 217) = ( 0.0165963 0.5608248 0.4669194), wk = 0.0029940 k( 218) = ( 0.0000000 0.5564888 0.4720312), wk = 0.0029940 k( 219) = ( 0.0000000 0.5564888 0.4720312), wk = 0.0029940 k( 220) = ( 0.0069444 0.5453668 0.4851432), wk = 0.0029940 k( 221) = ( 0.0138889 0.5342448 0.4982552), wk = 0.0029940 k( 222) = ( 0.0208333 0.5231229 0.5113672), wk = 0.0029940 k( 223) = ( 0.0277778 0.5120009 0.5244791), wk = 0.0029940 k( 224) = ( 0.0347222 0.5008789 0.5375911), wk = 0.0029940 k( 225) = ( 0.0416667 0.4897569 0.5507031), wk = 0.0029940 k( 226) = ( 0.0486111 0.4786349 0.5638151), wk = 0.0029940 k( 227) = ( 0.0555556 0.4675129 0.5769271), wk = 0.0029940 k( 228) = ( 0.0625000 0.4563909 0.5900390), wk = 0.0029940 k( 229) = ( 0.0694444 0.4452689 0.6031510), wk = 0.0029940 k( 230) = ( 0.0763889 0.4341469 0.6162630), wk = 0.0029940 k( 231) = ( 0.0833333 0.4230249 0.6293750), wk = 0.0029940 k( 232) = ( 0.0902778 0.4119029 0.6424870), wk = 0.0029940 k( 233) = ( 0.0972222 0.4007810 0.6555989), wk = 0.0029940 k( 234) = ( 0.1041667 0.3896590 0.6687109), wk = 0.0029940 k( 235) = ( 0.1111111 0.3785370 0.6818229), wk = 0.0029940 k( 236) = ( 0.1180556 0.3674150 0.6949349), wk = 0.0029940 k( 237) = ( 0.1250000 0.3562930 0.7080468), wk = 0.0029940 k( 238) = ( 0.1319444 0.3451710 0.7211588), wk = 0.0029940 k( 239) = ( 0.1388889 0.3340490 0.7342708), wk = 0.0029940 k( 240) = ( 0.1458333 0.3229270 0.7473828), wk = 0.0029940 k( 241) = ( 0.1527778 0.3118050 0.7604948), wk = 0.0029940 k( 242) = ( 0.1597222 0.3006830 0.7736067), wk = 0.0029940 k( 243) = ( 0.1666667 0.2895610 0.7867187), wk = 0.0029940 k( 244) = ( 0.1736111 0.2784391 0.7998307), wk = 0.0029940 k( 245) = ( 0.1805556 0.2673171 0.8129427), wk = 0.0029940 k( 246) = ( 0.1875000 0.2561951 0.8260547), wk = 0.0029940 k( 247) = ( 0.1944444 0.2450731 0.8391666), wk = 0.0029940 k( 248) = ( 0.2013889 0.2339511 0.8522786), wk = 0.0029940 k( 249) = ( 0.2083333 0.2228291 0.8653906), wk = 0.0029940 k( 250) = ( 0.2152778 0.2117071 0.8785026), wk = 0.0029940 k( 251) = ( 0.2222222 0.2005851 0.8916145), wk = 0.0029940 k( 252) = ( 0.2291667 0.1894631 0.9047265), wk = 0.0029940 k( 253) = ( 0.2361111 0.1783411 0.9178385), wk = 0.0029940 k( 254) = ( 0.2430556 0.1672191 0.9309505), wk = 0.0029940 k( 255) = ( 0.2500000 0.1560972 0.9440625), wk = 0.0029940 k( 256) = ( 0.2500000 0.1560972 0.9440625), wk = 0.0029940 k( 257) = ( 0.2631579 0.1643128 0.9343768), wk = 0.0029940 k( 258) = ( 0.2763158 0.1725284 0.9246912), wk = 0.0029940 k( 259) = ( 0.2894737 0.1807441 0.9150056), wk = 0.0029940 k( 260) = ( 0.3026316 0.1889597 0.9053200), wk = 0.0029940 k( 261) = ( 0.3157895 0.1971754 0.8956344), wk = 0.0029940 k( 262) = ( 0.3289474 0.2053910 0.8859488), wk = 0.0029940 k( 263) = ( 0.3421053 0.2136066 0.8762632), wk = 0.0029940 k( 264) = ( 0.3552632 0.2218223 0.8665776), wk = 0.0029940 k( 265) = ( 0.3684211 0.2300379 0.8568919), wk = 0.0029940 k( 266) = ( 0.3815789 0.2382536 0.8472063), wk = 0.0029940 k( 267) = ( 0.3947368 0.2464692 0.8375207), wk = 0.0029940 k( 268) = ( 0.4078947 0.2546848 0.8278351), wk = 0.0029940 k( 269) = ( 0.4210526 0.2629005 0.8181495), wk = 0.0029940 k( 270) = ( 0.4342105 0.2711161 0.8084639), wk = 0.0029940 k( 271) = ( 0.4473684 0.2793318 0.7987783), wk = 0.0029940 k( 272) = ( 0.4605263 0.2875474 0.7890927), wk = 0.0029940 k( 273) = ( 0.4736842 0.2957630 0.7794070), wk = 0.0029940 k( 274) = ( 0.4868421 0.3039787 0.7697214), wk = 0.0029940 k( 275) = ( 0.5000000 0.3121943 0.7600358), wk = 0.0029940 k( 276) = ( 0.5000000 0.3121943 0.7600358), wk = 0.0029940 k( 277) = ( 0.5000000 0.3121943 0.7414984), wk = 0.0029940 k( 278) = ( 0.5000000 0.3121943 0.7229609), wk = 0.0029940 k( 279) = ( 0.5000000 0.3121943 0.7044234), wk = 0.0029940 k( 280) = ( 0.5000000 0.3121943 0.6858860), wk = 0.0029940 k( 281) = ( 0.5000000 0.3121943 0.6673485), wk = 0.0029940 k( 282) = ( 0.5000000 0.3121943 0.6488111), wk = 0.0029940 k( 283) = ( 0.5000000 0.3121943 0.6302736), wk = 0.0029940 k( 284) = ( 0.5000000 0.3121943 0.6117361), wk = 0.0029940 k( 285) = ( 0.5000000 0.3121943 0.5931987), wk = 0.0029940 k( 286) = ( 0.5000000 0.3121943 0.5746612), wk = 0.0029940 k( 287) = ( 0.5000000 0.3121943 0.5561238), wk = 0.0029940 k( 288) = ( 0.5000000 0.3121943 0.5375863), wk = 0.0029940 k( 289) = ( 0.5000000 0.3121943 0.5190488), wk = 0.0029940 k( 290) = ( 0.5000000 0.3121943 0.5005114), wk = 0.0029940 k( 291) = ( 0.5000000 0.3121943 0.4819739), wk = 0.0029940 k( 292) = ( 0.5000000 0.3121943 0.4634365), wk = 0.0029940 k( 293) = ( 0.5000000 0.3121943 0.4448990), wk = 0.0029940 k( 294) = ( 0.5000000 0.3121943 0.4263615), wk = 0.0029940 k( 295) = ( 0.5000000 0.3121943 0.4078241), wk = 0.0029940 k( 296) = ( 0.5000000 0.3121943 0.3892866), wk = 0.0029940 k( 297) = ( 0.5000000 0.3121943 0.3707492), wk = 0.0029940 k( 298) = ( 0.5000000 0.3121943 0.3522117), wk = 0.0029940 k( 299) = ( 0.5000000 0.3121943 0.3336743), wk = 0.0029940 k( 300) = ( 0.5000000 0.3121943 0.3151368), wk = 0.0029940 k( 301) = ( 0.5000000 0.3121943 0.2965994), wk = 0.0029940 k( 302) = ( 0.5000000 0.3121943 0.2780619), wk = 0.0029940 k( 303) = ( 0.5000000 0.3121943 0.2595244), wk = 0.0029940 k( 304) = ( 0.5000000 0.3121943 0.2409870), wk = 0.0029940 k( 305) = ( 0.5000000 0.3121943 0.2224495), wk = 0.0029940 k( 306) = ( 0.5000000 0.3121943 0.2039121), wk = 0.0029940 k( 307) = ( 0.5000000 0.3121943 0.1853746), wk = 0.0029940 k( 308) = ( 0.5000000 0.3121943 0.1668371), wk = 0.0029940 k( 309) = ( 0.5000000 0.3121943 0.1482997), wk = 0.0029940 k( 310) = ( 0.5000000 0.3121943 0.1297622), wk = 0.0029940 k( 311) = ( 0.5000000 0.3121943 0.1112248), wk = 0.0029940 k( 312) = ( 0.5000000 0.3121943 0.0926873), wk = 0.0029940 k( 313) = ( 0.5000000 0.3121943 0.0741498), wk = 0.0029940 k( 314) = ( 0.5000000 0.3121943 0.0556124), wk = 0.0029940 k( 315) = ( 0.5000000 0.3121943 0.0370749), wk = 0.0029940 k( 316) = ( 0.5000000 0.3121943 0.0185375), wk = 0.0029940 k( 317) = ( 0.5000000 0.3121943 -0.0000000), wk = 0.0029940 k( 318) = ( 0.0000000 0.0000000 0.9440625), wk = 0.0029940 k( 319) = ( 0.0156250 0.0097561 0.9440625), wk = 0.0029940 k( 320) = ( 0.0312500 0.0195121 0.9440625), wk = 0.0029940 k( 321) = ( 0.0468750 0.0292682 0.9440625), wk = 0.0029940 k( 322) = ( 0.0625000 0.0390243 0.9440625), wk = 0.0029940 k( 323) = ( 0.0781250 0.0487804 0.9440625), wk = 0.0029940 k( 324) = ( 0.0937500 0.0585364 0.9440625), wk = 0.0029940 k( 325) = ( 0.1093750 0.0682925 0.9440625), wk = 0.0029940 k( 326) = ( 0.1250000 0.0780486 0.9440625), wk = 0.0029940 k( 327) = ( 0.1406250 0.0878047 0.9440625), wk = 0.0029940 k( 328) = ( 0.1562500 0.0975607 0.9440625), wk = 0.0029940 k( 329) = ( 0.1718750 0.1073168 0.9440625), wk = 0.0029940 k( 330) = ( 0.1875000 0.1170729 0.9440625), wk = 0.0029940 k( 331) = ( 0.2031250 0.1268289 0.9440625), wk = 0.0029940 k( 332) = ( 0.2187500 0.1365850 0.9440625), wk = 0.0029940 k( 333) = ( 0.2343750 0.1463411 0.9440625), wk = 0.0029940 k( 334) = ( 0.2500000 0.1560972 0.9440625), wk = 0.0029940 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029940 k( 2) = ( 0.0000000 0.0000000 0.0100000), wk = 0.0029940 k( 3) = ( 0.0000000 0.0000000 0.0200000), wk = 0.0029940 k( 4) = ( 0.0000000 0.0000000 0.0300000), wk = 0.0029940 k( 5) = ( 0.0000000 0.0000000 0.0400000), wk = 0.0029940 k( 6) = ( 0.0000000 0.0000000 0.0500000), wk = 0.0029940 k( 7) = ( 0.0000000 0.0000000 0.0600000), wk = 0.0029940 k( 8) = ( 0.0000000 0.0000000 0.0700000), wk = 0.0029940 k( 9) = ( 0.0000000 0.0000000 0.0800000), wk = 0.0029940 k( 10) = ( 0.0000000 0.0000000 0.0900000), wk = 0.0029940 k( 11) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0029940 k( 12) = ( 0.0000000 0.0000000 0.1100000), wk = 0.0029940 k( 13) = ( 0.0000000 0.0000000 0.1200000), wk = 0.0029940 k( 14) = ( 0.0000000 0.0000000 0.1300000), wk = 0.0029940 k( 15) = ( 0.0000000 0.0000000 0.1400000), wk = 0.0029940 k( 16) = ( 0.0000000 0.0000000 0.1500000), wk = 0.0029940 k( 17) = ( 0.0000000 0.0000000 0.1600000), wk = 0.0029940 k( 18) = ( 0.0000000 0.0000000 0.1700000), wk = 0.0029940 k( 19) = ( 0.0000000 0.0000000 0.1800000), wk = 0.0029940 k( 20) = ( 0.0000000 0.0000000 0.1900000), wk = 0.0029940 k( 21) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0029940 k( 22) = ( 0.0000000 0.0000000 0.2100000), wk = 0.0029940 k( 23) = ( 0.0000000 0.0000000 0.2200000), wk = 0.0029940 k( 24) = ( 0.0000000 0.0000000 0.2300000), wk = 0.0029940 k( 25) = ( 0.0000000 0.0000000 0.2400000), wk = 0.0029940 k( 26) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0029940 k( 27) = ( 0.0000000 0.0000000 0.2600000), wk = 0.0029940 k( 28) = ( 0.0000000 0.0000000 0.2700000), wk = 0.0029940 k( 29) = ( 0.0000000 0.0000000 0.2800000), wk = 0.0029940 k( 30) = ( 0.0000000 0.0000000 0.2900000), wk = 0.0029940 k( 31) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0029940 k( 32) = ( 0.0000000 0.0000000 0.3100000), wk = 0.0029940 k( 33) = ( 0.0000000 0.0000000 0.3200000), wk = 0.0029940 k( 34) = ( 0.0000000 0.0000000 0.3300000), wk = 0.0029940 k( 35) = ( 0.0000000 0.0000000 0.3400000), wk = 0.0029940 k( 36) = ( 0.0000000 0.0000000 0.3500000), wk = 0.0029940 k( 37) = ( 0.0000000 0.0000000 0.3600000), wk = 0.0029940 k( 38) = ( 0.0000000 0.0000000 0.3700000), wk = 0.0029940 k( 39) = ( 0.0000000 0.0000000 0.3800000), wk = 0.0029940 k( 40) = ( 0.0000000 0.0000000 0.3900000), wk = 0.0029940 k( 41) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0029940 k( 42) = ( 0.0000000 0.0000000 0.4100000), wk = 0.0029940 k( 43) = ( 0.0000000 0.0000000 0.4200000), wk = 0.0029940 k( 44) = ( 0.0000000 0.0000000 0.4300000), wk = 0.0029940 k( 45) = ( 0.0000000 0.0000000 0.4400000), wk = 0.0029940 k( 46) = ( 0.0000000 0.0000000 0.4500000), wk = 0.0029940 k( 47) = ( 0.0000000 0.0000000 0.4600000), wk = 0.0029940 k( 48) = ( 0.0000000 0.0000000 0.4700000), wk = 0.0029940 k( 49) = ( 0.0000000 0.0000000 0.4800000), wk = 0.0029940 k( 50) = ( 0.0000000 0.0000000 0.4900000), wk = 0.0029940 k( 51) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029940 k( 52) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029940 k( 53) = ( -0.0097465 0.0097465 0.5000000), wk = 0.0029940 k( 54) = ( -0.0194931 0.0194931 0.5000000), wk = 0.0029940 k( 55) = ( -0.0292396 0.0292396 0.5000000), wk = 0.0029940 k( 56) = ( -0.0389861 0.0389861 0.5000000), wk = 0.0029940 k( 57) = ( -0.0487327 0.0487326 0.5000000), wk = 0.0029940 k( 58) = ( -0.0584792 0.0584792 0.5000000), wk = 0.0029940 k( 59) = ( -0.0682257 0.0682257 0.5000000), wk = 0.0029940 k( 60) = ( -0.0779722 0.0779722 0.5000000), wk = 0.0029940 k( 61) = ( -0.0877188 0.0877188 0.5000000), wk = 0.0029940 k( 62) = ( -0.0974653 0.0974653 0.5000000), wk = 0.0029940 k( 63) = ( -0.0974653 0.0974653 0.5000000), wk = 0.0029940 k( 64) = ( -0.1044055 0.1044055 0.4930598), wk = 0.0029940 k( 65) = ( -0.1113458 0.1113458 0.4861195), wk = 0.0029940 k( 66) = ( -0.1182861 0.1182861 0.4791792), wk = 0.0029940 k( 67) = ( -0.1252263 0.1252263 0.4722390), wk = 0.0029940 k( 68) = ( -0.1321666 0.1321666 0.4652987), wk = 0.0029940 k( 69) = ( -0.1391068 0.1391068 0.4583585), wk = 0.0029940 k( 70) = ( -0.1460471 0.1460471 0.4514182), wk = 0.0029940 k( 71) = ( -0.1529873 0.1529873 0.4444780), wk = 0.0029940 k( 72) = ( -0.1599276 0.1599276 0.4375377), wk = 0.0029940 k( 73) = ( -0.1668678 0.1668678 0.4305975), wk = 0.0029940 k( 74) = ( -0.1738081 0.1738081 0.4236572), wk = 0.0029940 k( 75) = ( -0.1807483 0.1807483 0.4167170), wk = 0.0029940 k( 76) = ( -0.1876886 0.1876886 0.4097767), wk = 0.0029940 k( 77) = ( -0.1946288 0.1946288 0.4028365), wk = 0.0029940 k( 78) = ( -0.2015691 0.2015691 0.3958962), wk = 0.0029940 k( 79) = ( -0.2085094 0.2085094 0.3889559), wk = 0.0029940 k( 80) = ( -0.2154496 0.2154496 0.3820157), wk = 0.0029940 k( 81) = ( -0.2223899 0.2223899 0.3750754), wk = 0.0029940 k( 82) = ( -0.2293301 0.2293301 0.3681352), wk = 0.0029940 k( 83) = ( -0.2362704 0.2362704 0.3611949), wk = 0.0029940 k( 84) = ( -0.2432106 0.2432106 0.3542547), wk = 0.0029940 k( 85) = ( -0.2501509 0.2501509 0.3473144), wk = 0.0029940 k( 86) = ( -0.2570911 0.2570911 0.3403742), wk = 0.0029940 k( 87) = ( -0.2640314 0.2640314 0.3334339), wk = 0.0029940 k( 88) = ( -0.2709716 0.2709716 0.3264937), wk = 0.0029940 k( 89) = ( -0.2779119 0.2779119 0.3195534), wk = 0.0029940 k( 90) = ( -0.2848521 0.2848521 0.3126132), wk = 0.0029940 k( 91) = ( -0.2917924 0.2917924 0.3056729), wk = 0.0029940 k( 92) = ( -0.2987326 0.2987326 0.2987326), wk = 0.0029940 k( 93) = ( -0.2987326 0.2987326 0.2987326), wk = 0.0029940 k( 94) = ( -0.2917854 0.2917854 0.2917854), wk = 0.0029940 k( 95) = ( -0.2848381 0.2848381 0.2848381), wk = 0.0029940 k( 96) = ( -0.2778908 0.2778908 0.2778908), wk = 0.0029940 k( 97) = ( -0.2709436 0.2709436 0.2709436), wk = 0.0029940 k( 98) = ( -0.2639963 0.2639963 0.2639963), wk = 0.0029940 k( 99) = ( -0.2570490 0.2570490 0.2570490), wk = 0.0029940 k( 100) = ( -0.2501018 0.2501018 0.2501018), wk = 0.0029940 k( 101) = ( -0.2431545 0.2431545 0.2431545), wk = 0.0029940 k( 102) = ( -0.2362072 0.2362072 0.2362072), wk = 0.0029940 k( 103) = ( -0.2292599 0.2292599 0.2292599), wk = 0.0029940 k( 104) = ( -0.2223127 0.2223127 0.2223127), wk = 0.0029940 k( 105) = ( -0.2153654 0.2153654 0.2153654), wk = 0.0029940 k( 106) = ( -0.2084181 0.2084181 0.2084181), wk = 0.0029940 k( 107) = ( -0.2014709 0.2014709 0.2014708), wk = 0.0029940 k( 108) = ( -0.1945236 0.1945236 0.1945236), wk = 0.0029940 k( 109) = ( -0.1875763 0.1875763 0.1875763), wk = 0.0029940 k( 110) = ( -0.1806290 0.1806290 0.1806290), wk = 0.0029940 k( 111) = ( -0.1736818 0.1736818 0.1736818), wk = 0.0029940 k( 112) = ( -0.1667345 0.1667345 0.1667345), wk = 0.0029940 k( 113) = ( -0.1597872 0.1597872 0.1597872), wk = 0.0029940 k( 114) = ( -0.1528400 0.1528400 0.1528400), wk = 0.0029940 k( 115) = ( -0.1458927 0.1458927 0.1458927), wk = 0.0029940 k( 116) = ( -0.1389454 0.1389454 0.1389454), wk = 0.0029940 k( 117) = ( -0.1319982 0.1319982 0.1319982), wk = 0.0029940 k( 118) = ( -0.1250509 0.1250509 0.1250509), wk = 0.0029940 k( 119) = ( -0.1181036 0.1181036 0.1181036), wk = 0.0029940 k( 120) = ( -0.1111563 0.1111563 0.1111563), wk = 0.0029940 k( 121) = ( -0.1042091 0.1042091 0.1042091), wk = 0.0029940 k( 122) = ( -0.0972618 0.0972618 0.0972618), wk = 0.0029940 k( 123) = ( -0.0903145 0.0903145 0.0903145), wk = 0.0029940 k( 124) = ( -0.0833673 0.0833673 0.0833672), wk = 0.0029940 k( 125) = ( -0.0764200 0.0764200 0.0764200), wk = 0.0029940 k( 126) = ( -0.0694727 0.0694727 0.0694727), wk = 0.0029940 k( 127) = ( -0.0625254 0.0625254 0.0625254), wk = 0.0029940 k( 128) = ( -0.0555782 0.0555782 0.0555782), wk = 0.0029940 k( 129) = ( -0.0486309 0.0486309 0.0486309), wk = 0.0029940 k( 130) = ( -0.0416836 0.0416836 0.0416836), wk = 0.0029940 k( 131) = ( -0.0347363 0.0347363 0.0347363), wk = 0.0029940 k( 132) = ( -0.0277891 0.0277891 0.0277891), wk = 0.0029940 k( 133) = ( -0.0208418 0.0208418 0.0208418), wk = 0.0029940 k( 134) = ( -0.0138945 0.0138945 0.0138945), wk = 0.0029940 k( 135) = ( -0.0069473 0.0069473 0.0069473), wk = 0.0029940 k( 136) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029940 k( 137) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029940 k( 138) = ( 0.0156250 0.0156250 -0.0156250), wk = 0.0029940 k( 139) = ( 0.0312500 0.0312500 -0.0312500), wk = 0.0029940 k( 140) = ( 0.0468750 0.0468750 -0.0468750), wk = 0.0029940 k( 141) = ( 0.0625000 0.0625000 -0.0625000), wk = 0.0029940 k( 142) = ( 0.0781250 0.0781250 -0.0781250), wk = 0.0029940 k( 143) = ( 0.0937500 0.0937500 -0.0937500), wk = 0.0029940 k( 144) = ( 0.1093750 0.1093750 -0.1093750), wk = 0.0029940 k( 145) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0029940 k( 146) = ( 0.1406250 0.1406250 -0.1406250), wk = 0.0029940 k( 147) = ( 0.1562500 0.1562500 -0.1562500), wk = 0.0029940 k( 148) = ( 0.1718750 0.1718750 -0.1718750), wk = 0.0029940 k( 149) = ( 0.1875000 0.1875000 -0.1875000), wk = 0.0029940 k( 150) = ( 0.2031250 0.2031250 -0.2031250), wk = 0.0029940 k( 151) = ( 0.2187500 0.2187500 -0.2187500), wk = 0.0029940 k( 152) = ( 0.2343750 0.2343750 -0.2343750), wk = 0.0029940 k( 153) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0029940 k( 154) = ( 0.2656250 0.2656250 -0.2656250), wk = 0.0029940 k( 155) = ( 0.2812500 0.2812500 -0.2812500), wk = 0.0029940 k( 156) = ( 0.2968750 0.2968750 -0.2968750), wk = 0.0029940 k( 157) = ( 0.3125000 0.3125000 -0.3125000), wk = 0.0029940 k( 158) = ( 0.3281250 0.3281250 -0.3281250), wk = 0.0029940 k( 159) = ( 0.3437500 0.3437500 -0.3437500), wk = 0.0029940 k( 160) = ( 0.3593750 0.3593750 -0.3593750), wk = 0.0029940 k( 161) = ( 0.3750000 0.3750000 -0.3750000), wk = 0.0029940 k( 162) = ( 0.3906250 0.3906250 -0.3906250), wk = 0.0029940 k( 163) = ( 0.4062500 0.4062500 -0.4062500), wk = 0.0029940 k( 164) = ( 0.4218750 0.4218750 -0.4218750), wk = 0.0029940 k( 165) = ( 0.4375000 0.4375000 -0.4375000), wk = 0.0029940 k( 166) = ( 0.4531250 0.4531250 -0.4531250), wk = 0.0029940 k( 167) = ( 0.4687500 0.4687500 -0.4687500), wk = 0.0029940 k( 168) = ( 0.4843750 0.4843750 -0.4843750), wk = 0.0029940 k( 169) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0029940 k( 170) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0029940 k( 171) = ( 0.4930598 0.5069402 -0.4930598), wk = 0.0029940 k( 172) = ( 0.4861195 0.5138805 -0.4861195), wk = 0.0029940 k( 173) = ( 0.4791792 0.5208208 -0.4791792), wk = 0.0029940 k( 174) = ( 0.4722390 0.5277610 -0.4722390), wk = 0.0029940 k( 175) = ( 0.4652987 0.5347013 -0.4652987), wk = 0.0029940 k( 176) = ( 0.4583585 0.5416415 -0.4583585), wk = 0.0029940 k( 177) = ( 0.4514182 0.5485818 -0.4514182), wk = 0.0029940 k( 178) = ( 0.4444780 0.5555220 -0.4444780), wk = 0.0029940 k( 179) = ( 0.4375377 0.5624623 -0.4375377), wk = 0.0029940 k( 180) = ( 0.4305975 0.5694025 -0.4305975), wk = 0.0029940 k( 181) = ( 0.4236572 0.5763428 -0.4236572), wk = 0.0029940 k( 182) = ( 0.4167170 0.5832830 -0.4167170), wk = 0.0029940 k( 183) = ( 0.4097767 0.5902233 -0.4097767), wk = 0.0029940 k( 184) = ( 0.4028365 0.5971635 -0.4028364), wk = 0.0029940 k( 185) = ( 0.3958962 0.6041038 -0.3958962), wk = 0.0029940 k( 186) = ( 0.3889559 0.6110441 -0.3889559), wk = 0.0029940 k( 187) = ( 0.3820157 0.6179843 -0.3820157), wk = 0.0029940 k( 188) = ( 0.3750754 0.6249246 -0.3750754), wk = 0.0029940 k( 189) = ( 0.3681352 0.6318648 -0.3681352), wk = 0.0029940 k( 190) = ( 0.3611949 0.6388051 -0.3611949), wk = 0.0029940 k( 191) = ( 0.3542547 0.6457453 -0.3542547), wk = 0.0029940 k( 192) = ( 0.3473144 0.6526856 -0.3473144), wk = 0.0029940 k( 193) = ( 0.3403742 0.6596258 -0.3403742), wk = 0.0029940 k( 194) = ( 0.3334339 0.6665661 -0.3334339), wk = 0.0029940 k( 195) = ( 0.3264937 0.6735063 -0.3264937), wk = 0.0029940 k( 196) = ( 0.3195534 0.6804466 -0.3195534), wk = 0.0029940 k( 197) = ( 0.3126132 0.6873868 -0.3126131), wk = 0.0029940 k( 198) = ( 0.3056729 0.6943271 -0.3056729), wk = 0.0029940 k( 199) = ( 0.2987326 0.7012673 -0.2987327), wk = 0.0029940 k( 200) = ( 0.2987326 0.7012673 -0.2987327), wk = 0.0029940 k( 201) = ( 0.2821364 0.6900858 -0.2821364), wk = 0.0029940 k( 202) = ( 0.2655401 0.6789043 -0.2655401), wk = 0.0029940 k( 203) = ( 0.2489439 0.6677228 -0.2489439), wk = 0.0029940 k( 204) = ( 0.2323476 0.6565413 -0.2323476), wk = 0.0029940 k( 205) = ( 0.2157514 0.6453598 -0.2157514), wk = 0.0029940 k( 206) = ( 0.1991551 0.6341782 -0.1991551), wk = 0.0029940 k( 207) = ( 0.1825588 0.6229967 -0.1825588), wk = 0.0029940 k( 208) = ( 0.1659626 0.6118152 -0.1659626), wk = 0.0029940 k( 209) = ( 0.1493663 0.6006337 -0.1493663), wk = 0.0029940 k( 210) = ( 0.1327701 0.5894522 -0.1327701), wk = 0.0029940 k( 211) = ( 0.1161738 0.5782706 -0.1161738), wk = 0.0029940 k( 212) = ( 0.0995776 0.5670891 -0.0995776), wk = 0.0029940 k( 213) = ( 0.0829813 0.5559076 -0.0829813), wk = 0.0029940 k( 214) = ( 0.0663850 0.5447261 -0.0663850), wk = 0.0029940 k( 215) = ( 0.0497888 0.5335446 -0.0497888), wk = 0.0029940 k( 216) = ( 0.0331925 0.5223630 -0.0331925), wk = 0.0029940 k( 217) = ( 0.0165963 0.5111815 -0.0165963), wk = 0.0029940 k( 218) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0029940 k( 219) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0029940 k( 220) = ( 0.0069444 0.4930556 0.0069444), wk = 0.0029940 k( 221) = ( 0.0138889 0.4861111 0.0138889), wk = 0.0029940 k( 222) = ( 0.0208333 0.4791667 0.0208333), wk = 0.0029940 k( 223) = ( 0.0277778 0.4722222 0.0277778), wk = 0.0029940 k( 224) = ( 0.0347222 0.4652778 0.0347222), wk = 0.0029940 k( 225) = ( 0.0416667 0.4583333 0.0416667), wk = 0.0029940 k( 226) = ( 0.0486111 0.4513889 0.0486111), wk = 0.0029940 k( 227) = ( 0.0555556 0.4444444 0.0555556), wk = 0.0029940 k( 228) = ( 0.0625000 0.4375000 0.0625000), wk = 0.0029940 k( 229) = ( 0.0694444 0.4305556 0.0694444), wk = 0.0029940 k( 230) = ( 0.0763889 0.4236111 0.0763889), wk = 0.0029940 k( 231) = ( 0.0833333 0.4166667 0.0833333), wk = 0.0029940 k( 232) = ( 0.0902778 0.4097222 0.0902778), wk = 0.0029940 k( 233) = ( 0.0972222 0.4027778 0.0972222), wk = 0.0029940 k( 234) = ( 0.1041667 0.3958333 0.1041667), wk = 0.0029940 k( 235) = ( 0.1111111 0.3888889 0.1111111), wk = 0.0029940 k( 236) = ( 0.1180556 0.3819444 0.1180556), wk = 0.0029940 k( 237) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0029940 k( 238) = ( 0.1319444 0.3680556 0.1319444), wk = 0.0029940 k( 239) = ( 0.1388889 0.3611111 0.1388889), wk = 0.0029940 k( 240) = ( 0.1458333 0.3541667 0.1458333), wk = 0.0029940 k( 241) = ( 0.1527778 0.3472222 0.1527778), wk = 0.0029940 k( 242) = ( 0.1597222 0.3402778 0.1597222), wk = 0.0029940 k( 243) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0029940 k( 244) = ( 0.1736111 0.3263889 0.1736111), wk = 0.0029940 k( 245) = ( 0.1805556 0.3194444 0.1805556), wk = 0.0029940 k( 246) = ( 0.1875000 0.3125000 0.1875000), wk = 0.0029940 k( 247) = ( 0.1944444 0.3055556 0.1944444), wk = 0.0029940 k( 248) = ( 0.2013889 0.2986111 0.2013889), wk = 0.0029940 k( 249) = ( 0.2083333 0.2916667 0.2083333), wk = 0.0029940 k( 250) = ( 0.2152778 0.2847222 0.2152778), wk = 0.0029940 k( 251) = ( 0.2222222 0.2777778 0.2222222), wk = 0.0029940 k( 252) = ( 0.2291667 0.2708333 0.2291667), wk = 0.0029940 k( 253) = ( 0.2361111 0.2638889 0.2361111), wk = 0.0029940 k( 254) = ( 0.2430556 0.2569444 0.2430556), wk = 0.0029940 k( 255) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0029940 k( 256) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0029940 k( 257) = ( 0.2631579 0.2631579 0.2317124), wk = 0.0029940 k( 258) = ( 0.2763158 0.2763158 0.2134247), wk = 0.0029940 k( 259) = ( 0.2894737 0.2894737 0.1951371), wk = 0.0029940 k( 260) = ( 0.3026316 0.3026316 0.1768494), wk = 0.0029940 k( 261) = ( 0.3157895 0.3157895 0.1585618), wk = 0.0029940 k( 262) = ( 0.3289474 0.3289474 0.1402741), wk = 0.0029940 k( 263) = ( 0.3421053 0.3421053 0.1219865), wk = 0.0029940 k( 264) = ( 0.3552632 0.3552632 0.1036988), wk = 0.0029940 k( 265) = ( 0.3684211 0.3684211 0.0854112), wk = 0.0029940 k( 266) = ( 0.3815789 0.3815790 0.0671235), wk = 0.0029940 k( 267) = ( 0.3947368 0.3947368 0.0488359), wk = 0.0029940 k( 268) = ( 0.4078947 0.4078947 0.0305482), wk = 0.0029940 k( 269) = ( 0.4210526 0.4210526 0.0122606), wk = 0.0029940 k( 270) = ( 0.4342105 0.4342105 -0.0060271), wk = 0.0029940 k( 271) = ( 0.4473684 0.4473684 -0.0243147), wk = 0.0029940 k( 272) = ( 0.4605263 0.4605263 -0.0426024), wk = 0.0029940 k( 273) = ( 0.4736842 0.4736842 -0.0608900), wk = 0.0029940 k( 274) = ( 0.4868421 0.4868421 -0.0791776), wk = 0.0029940 k( 275) = ( 0.5000000 0.5000000 -0.0974653), wk = 0.0029940 k( 276) = ( 0.5000000 0.5000000 -0.0974653), wk = 0.0029940 k( 277) = ( 0.5000000 0.5000000 -0.1072832), wk = 0.0029940 k( 278) = ( 0.5000000 0.5000000 -0.1171011), wk = 0.0029940 k( 279) = ( 0.5000000 0.5000000 -0.1269191), wk = 0.0029940 k( 280) = ( 0.5000000 0.5000000 -0.1367370), wk = 0.0029940 k( 281) = ( 0.5000000 0.5000000 -0.1465549), wk = 0.0029940 k( 282) = ( 0.5000000 0.5000000 -0.1563728), wk = 0.0029940 k( 283) = ( 0.5000000 0.5000000 -0.1661907), wk = 0.0029940 k( 284) = ( 0.5000000 0.5000000 -0.1760086), wk = 0.0029940 k( 285) = ( 0.5000000 0.5000000 -0.1858266), wk = 0.0029940 k( 286) = ( 0.5000000 0.5000000 -0.1956445), wk = 0.0029940 k( 287) = ( 0.5000000 0.5000000 -0.2054624), wk = 0.0029940 k( 288) = ( 0.5000000 0.5000000 -0.2152803), wk = 0.0029940 k( 289) = ( 0.5000000 0.5000000 -0.2250983), wk = 0.0029940 k( 290) = ( 0.5000000 0.5000000 -0.2349162), wk = 0.0029940 k( 291) = ( 0.5000000 0.5000000 -0.2447341), wk = 0.0029940 k( 292) = ( 0.5000000 0.5000000 -0.2545520), wk = 0.0029940 k( 293) = ( 0.5000000 0.5000000 -0.2643699), wk = 0.0029940 k( 294) = ( 0.5000000 0.5000000 -0.2741879), wk = 0.0029940 k( 295) = ( 0.5000000 0.5000000 -0.2840058), wk = 0.0029940 k( 296) = ( 0.5000000 0.5000000 -0.2938237), wk = 0.0029940 k( 297) = ( 0.5000000 0.5000000 -0.3036416), wk = 0.0029940 k( 298) = ( 0.5000000 0.5000000 -0.3134595), wk = 0.0029940 k( 299) = ( 0.5000000 0.5000000 -0.3232774), wk = 0.0029940 k( 300) = ( 0.5000000 0.5000000 -0.3330954), wk = 0.0029940 k( 301) = ( 0.5000000 0.5000000 -0.3429133), wk = 0.0029940 k( 302) = ( 0.5000000 0.5000000 -0.3527312), wk = 0.0029940 k( 303) = ( 0.5000000 0.5000000 -0.3625491), wk = 0.0029940 k( 304) = ( 0.5000000 0.5000000 -0.3723670), wk = 0.0029940 k( 305) = ( 0.5000000 0.5000000 -0.3821850), wk = 0.0029940 k( 306) = ( 0.5000000 0.5000000 -0.3920029), wk = 0.0029940 k( 307) = ( 0.5000000 0.5000000 -0.4018208), wk = 0.0029940 k( 308) = ( 0.5000000 0.5000000 -0.4116387), wk = 0.0029940 k( 309) = ( 0.5000000 0.5000000 -0.4214566), wk = 0.0029940 k( 310) = ( 0.5000000 0.5000000 -0.4312746), wk = 0.0029940 k( 311) = ( 0.5000000 0.5000000 -0.4410925), wk = 0.0029940 k( 312) = ( 0.5000000 0.5000000 -0.4509104), wk = 0.0029940 k( 313) = ( 0.5000000 0.5000000 -0.4607283), wk = 0.0029940 k( 314) = ( 0.5000000 0.5000000 -0.4705462), wk = 0.0029940 k( 315) = ( 0.5000000 0.5000000 -0.4803642), wk = 0.0029940 k( 316) = ( 0.5000000 0.5000000 -0.4901821), wk = 0.0029940 k( 317) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0029940 k( 318) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029940 k( 319) = ( 0.0156250 0.0156250 0.4843750), wk = 0.0029940 k( 320) = ( 0.0312500 0.0312500 0.4687500), wk = 0.0029940 k( 321) = ( 0.0468750 0.0468750 0.4531250), wk = 0.0029940 k( 322) = ( 0.0625000 0.0625000 0.4375000), wk = 0.0029940 k( 323) = ( 0.0781250 0.0781250 0.4218750), wk = 0.0029940 k( 324) = ( 0.0937500 0.0937500 0.4062500), wk = 0.0029940 k( 325) = ( 0.1093750 0.1093750 0.3906250), wk = 0.0029940 k( 326) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0029940 k( 327) = ( 0.1406250 0.1406250 0.3593750), wk = 0.0029940 k( 328) = ( 0.1562500 0.1562500 0.3437500), wk = 0.0029940 k( 329) = ( 0.1718750 0.1718750 0.3281250), wk = 0.0029940 k( 330) = ( 0.1875000 0.1875000 0.3125000), wk = 0.0029940 k( 331) = ( 0.2031250 0.2031250 0.2968750), wk = 0.0029940 k( 332) = ( 0.2187500 0.2187500 0.2812500), wk = 0.0029940 k( 333) = ( 0.2343750 0.2343750 0.2656250), wk = 0.0029940 k( 334) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0029940 Dense grid: 41367 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 28365 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 210, 50) NL pseudopotentials 0.21 Mb ( 105, 131) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1149) G-vector shells 0.00 Mb ( 550) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.64 Mb ( 210, 200) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.20 Mb ( 131, 2, 50) The potential is recalculated from file : ./BaxCuAsx2.save/charge-density.dat Starting wfc are 62 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.1 secs Computing kpt #: 2 total cpu time spent up to now is 3.5 secs Computing kpt #: 3 total cpu time spent up to now is 4.0 secs Computing kpt #: 4 total cpu time spent up to now is 4.4 secs Computing kpt #: 5 total cpu time spent up to now is 4.9 secs Computing kpt #: 6 total cpu time spent up to now is 5.3 secs Computing kpt #: 7 total cpu time spent up to now is 5.8 secs Computing kpt #: 8 total cpu time spent up to now is 6.2 secs Computing kpt #: 9 total cpu time spent up to now is 6.7 secs Computing kpt #: 10 total cpu time spent up to now is 7.1 secs Computing kpt #: 11 total cpu time spent up to now is 7.6 secs Computing kpt #: 12 total cpu time spent up to now is 8.0 secs Computing kpt #: 13 total cpu time spent up to now is 8.5 secs Computing kpt #: 14 total cpu time spent up to now is 9.0 secs Computing kpt #: 15 total cpu time spent up to now is 9.4 secs Computing kpt #: 16 total cpu time spent up to now is 9.9 secs Computing kpt #: 17 total cpu time spent up to now is 10.4 secs Computing kpt #: 18 total cpu time spent up to now is 10.8 secs Computing kpt #: 19 total cpu time spent up to now is 11.3 secs Computing kpt #: 20 total cpu time spent up to now is 11.8 secs Computing kpt #: 21 total cpu time spent up to now is 12.3 secs Computing kpt #: 22 total cpu time spent up to now is 12.7 secs Computing kpt #: 23 total cpu time spent up to now is 13.2 secs Computing kpt #: 24 total cpu time spent up to now is 13.7 secs Computing kpt #: 25 total cpu time spent up to now is 14.2 secs Computing kpt #: 26 total cpu time spent up to now is 14.7 secs Computing kpt #: 27 total cpu time spent up to now is 15.2 secs Computing kpt #: 28 total cpu time spent up to now is 15.8 secs Computing kpt #: 29 total cpu time spent up to now is 16.5 secs Computing kpt #: 30 total cpu time spent up to now is 17.2 secs Computing kpt #: 31 total cpu time spent up to now is 17.7 secs Computing kpt #: 32 total cpu time spent up to now is 18.2 secs Computing kpt #: 33 total cpu time spent up to now is 18.7 secs Computing kpt #: 34 total cpu time spent up to now is 19.2 secs Computing kpt #: 35 total cpu time spent up to now is 19.6 secs Computing kpt #: 36 total cpu time spent up to now is 20.1 secs Computing kpt #: 37 total cpu time spent up to now is 20.6 secs Computing kpt #: 38 total cpu time spent up to now is 21.1 secs Computing kpt #: 39 total cpu time spent up to now is 21.7 secs Computing kpt #: 40 total cpu time spent up to now is 22.2 secs Computing kpt #: 41 total cpu time spent up to now is 22.8 secs Computing kpt #: 42 total cpu time spent up to now is 23.4 secs Computing kpt #: 43 total cpu time spent up to now is 23.9 secs Computing kpt #: 44 total cpu time spent up to now is 24.5 secs Computing kpt #: 45 total cpu time spent up to now is 25.0 secs Computing kpt #: 46 total cpu time spent up to now is 25.5 secs Computing kpt #: 47 total cpu time spent up to now is 26.0 secs Computing kpt #: 48 total cpu time spent up to now is 26.5 secs Computing kpt #: 49 total cpu time spent up to now is 27.0 secs Computing kpt #: 50 total cpu time spent up to now is 27.5 secs Computing kpt #: 51 total cpu time spent up to now is 28.0 secs Computing kpt #: 52 total cpu time spent up to now is 28.5 secs Computing kpt #: 53 total cpu time spent up to now is 29.0 secs Computing kpt #: 54 total cpu time spent up to now is 29.5 secs Computing kpt #: 55 total cpu time spent up to now is 30.0 secs Computing kpt #: 56 total cpu time spent up to now is 30.5 secs Computing kpt #: 57 total cpu time spent up to now is 31.0 secs Computing kpt #: 58 total cpu time spent up to now is 31.5 secs Computing kpt #: 59 total cpu time spent up to now is 32.0 secs Computing kpt #: 60 total cpu time spent up to now is 32.5 secs Computing kpt #: 61 total cpu time spent up to now is 33.1 secs Computing kpt #: 62 total cpu time spent up to now is 33.7 secs Computing kpt #: 63 total cpu time spent up to now is 34.3 secs Computing kpt #: 64 total cpu time spent up to now is 34.9 secs Computing kpt #: 65 total cpu time spent up to now is 35.5 secs Computing kpt #: 66 total cpu time spent up to now is 36.0 secs Computing kpt #: 67 total cpu time spent up to now is 36.5 secs Computing kpt #: 68 total cpu time spent up to now is 37.1 secs Computing kpt #: 69 total cpu time spent up to now is 37.5 secs Computing kpt #: 70 total cpu time spent up to now is 38.0 secs Computing kpt #: 71 total cpu time spent up to now is 38.5 secs Computing kpt #: 72 total cpu time spent up to now is 39.0 secs Computing kpt #: 73 total cpu time spent up to now is 39.5 secs Computing kpt #: 74 total cpu time spent up to now is 40.0 secs Computing kpt #: 75 total cpu time spent up to now is 40.5 secs Computing kpt #: 76 total cpu time spent up to now is 41.0 secs Computing kpt #: 77 total cpu time spent up to now is 41.5 secs Computing kpt #: 78 total cpu time spent up to now is 42.0 secs Computing kpt #: 79 total cpu time spent up to now is 42.5 secs Computing kpt #: 80 total cpu time spent up to now is 42.9 secs Computing kpt #: 81 total cpu time spent up to now is 43.4 secs Computing kpt #: 82 total cpu time spent up to now is 43.8 secs Computing kpt #: 83 total cpu time spent up to now is 44.3 secs Computing kpt #: 84 total cpu time spent up to now is 44.8 secs Computing kpt #: 85 total cpu time spent up to now is 45.2 secs Computing kpt #: 86 total cpu time spent up to now is 45.7 secs Computing kpt #: 87 total cpu time spent up to now is 46.1 secs Computing kpt #: 88 total cpu time spent up to now is 46.6 secs Computing kpt #: 89 total cpu time spent up to now is 47.0 secs Computing kpt #: 90 total cpu time spent up to now is 47.5 secs Computing kpt #: 91 total cpu time spent up to now is 47.9 secs Computing kpt #: 92 total cpu time spent up to now is 48.4 secs Computing kpt #: 93 total cpu time spent up to now is 48.8 secs Computing kpt #: 94 total cpu time spent up to now is 49.3 secs Computing kpt #: 95 total cpu time spent up to now is 49.7 secs Computing kpt #: 96 total cpu time spent up to now is 50.2 secs Computing kpt #: 97 total cpu time spent up to now is 50.6 secs Computing kpt #: 98 total cpu time spent up to now is 51.1 secs Computing kpt #: 99 total cpu time spent up to now is 51.5 secs Computing kpt #: 100 total cpu time spent up to now is 52.0 secs Computing kpt #: 101 total cpu time spent up to now is 52.4 secs Computing kpt #: 102 total cpu time spent up to now is 52.9 secs Computing kpt #: 103 total cpu time spent up to now is 53.3 secs Computing kpt #: 104 total cpu time spent up to now is 53.8 secs Computing kpt #: 105 total cpu time spent up to now is 54.2 secs Computing kpt #: 106 total cpu time spent up to now is 54.7 secs Computing kpt #: 107 total cpu time spent up to now is 55.2 secs Computing kpt #: 108 total cpu time spent up to now is 55.7 secs Computing kpt #: 109 total cpu time spent up to now is 56.1 secs Computing kpt #: 110 total cpu time spent up to now is 56.6 secs Computing kpt #: 111 total cpu time spent up to now is 57.1 secs Computing kpt #: 112 total cpu time spent up to now is 57.6 secs Computing kpt #: 113 total cpu time spent up to now is 58.0 secs Computing kpt #: 114 total cpu time spent up to now is 58.5 secs Computing kpt #: 115 total cpu time spent up to now is 59.0 secs Computing kpt #: 116 total cpu time spent up to now is 59.5 secs Computing kpt #: 117 total cpu time spent up to now is 60.0 secs Computing kpt #: 118 total cpu time spent up to now is 60.4 secs Computing kpt #: 119 total cpu time spent up to now is 60.9 secs Computing kpt #: 120 total cpu time spent up to now is 61.4 secs Computing kpt #: 121 total cpu time spent up to now is 61.9 secs Computing kpt #: 122 total cpu time spent up to now is 62.4 secs Computing kpt #: 123 total cpu time spent up to now is 62.8 secs Computing kpt #: 124 total cpu time spent up to now is 63.3 secs Computing kpt #: 125 total cpu time spent up to now is 63.8 secs Computing kpt #: 126 total cpu time spent up to now is 64.2 secs Computing kpt #: 127 total cpu time spent up to now is 64.7 secs Computing kpt #: 128 total cpu time spent up to now is 65.1 secs Computing kpt #: 129 total cpu time spent up to now is 65.6 secs Computing kpt #: 130 total cpu time spent up to now is 66.0 secs Computing kpt #: 131 total cpu time spent up to now is 66.5 secs Computing kpt #: 132 total cpu time spent up to now is 67.0 secs Computing kpt #: 133 total cpu time spent up to now is 67.4 secs Computing kpt #: 134 total cpu time spent up to now is 67.9 secs Computing kpt #: 135 total cpu time spent up to now is 68.3 secs Computing kpt #: 136 total cpu time spent up to now is 68.7 secs Computing kpt #: 137 total cpu time spent up to now is 69.2 secs Computing kpt #: 138 total cpu time spent up to now is 69.6 secs Computing kpt #: 139 total cpu time spent up to now is 70.0 secs Computing kpt #: 140 total cpu time spent up to now is 70.5 secs Computing kpt #: 141 total cpu time spent up to now is 70.9 secs Computing kpt #: 142 total cpu time spent up to now is 71.4 secs Computing kpt #: 143 total cpu time spent up to now is 71.8 secs Computing kpt #: 144 total cpu time spent up to now is 72.3 secs Computing kpt #: 145 total cpu time spent up to now is 72.7 secs Computing kpt #: 146 total cpu time spent up to now is 73.2 secs Computing kpt #: 147 total cpu time spent up to now is 73.7 secs Computing kpt #: 148 total cpu time spent up to now is 74.2 secs Computing kpt #: 149 total cpu time spent up to now is 74.6 secs Computing kpt #: 150 total cpu time spent up to now is 75.1 secs Computing kpt #: 151 total cpu time spent up to now is 75.6 secs Computing kpt #: 152 total cpu time spent up to now is 76.1 secs Computing kpt #: 153 total cpu time spent up to now is 76.6 secs Computing kpt #: 154 total cpu time spent up to now is 77.1 secs Computing kpt #: 155 total cpu time spent up to now is 77.6 secs Computing kpt #: 156 total cpu time spent up to now is 78.0 secs Computing kpt #: 157 total cpu time spent up to now is 78.6 secs Computing kpt #: 158 total cpu time spent up to now is 79.1 secs Computing kpt #: 159 total cpu time spent up to now is 79.6 secs Computing kpt #: 160 total cpu time spent up to now is 80.2 secs Computing kpt #: 161 total cpu time spent up to now is 80.8 secs Computing kpt #: 162 total cpu time spent up to now is 81.3 secs Computing kpt #: 163 total cpu time spent up to now is 81.8 secs Computing kpt #: 164 total cpu time spent up to now is 82.4 secs Computing kpt #: 165 total cpu time spent up to now is 83.0 secs Computing kpt #: 166 total cpu time spent up to now is 83.6 secs Computing kpt #: 167 total cpu time spent up to now is 84.2 secs Computing kpt #: 168 total cpu time spent up to now is 84.7 secs Computing kpt #: 169 total cpu time spent up to now is 85.3 secs Computing kpt #: 170 total cpu time spent up to now is 85.9 secs Computing kpt #: 171 total cpu time spent up to now is 86.5 secs Computing kpt #: 172 total cpu time spent up to now is 87.1 secs Computing kpt #: 173 total cpu time spent up to now is 87.7 secs Computing kpt #: 174 total cpu time spent up to now is 88.3 secs Computing kpt #: 175 total cpu time spent up to now is 88.9 secs Computing kpt #: 176 total cpu time spent up to now is 89.4 secs Computing kpt #: 177 total cpu time spent up to now is 90.0 secs Computing kpt #: 178 total cpu time spent up to now is 90.5 secs Computing kpt #: 179 total cpu time spent up to now is 91.1 secs Computing kpt #: 180 total cpu time spent up to now is 91.6 secs Computing kpt #: 181 total cpu time spent up to now is 92.1 secs Computing kpt #: 182 total cpu time spent up to now is 92.6 secs Computing kpt #: 183 total cpu time spent up to now is 93.2 secs Computing kpt #: 184 total cpu time spent up to now is 93.7 secs Computing kpt #: 185 total cpu time spent up to now is 94.2 secs Computing kpt #: 186 total cpu time spent up to now is 94.7 secs Computing kpt #: 187 total cpu time spent up to now is 95.2 secs Computing kpt #: 188 total cpu time spent up to now is 95.7 secs Computing kpt #: 189 total cpu time spent up to now is 96.2 secs Computing kpt #: 190 total cpu time spent up to now is 96.7 secs Computing kpt #: 191 total cpu time spent up to now is 97.2 secs Computing kpt #: 192 total cpu time spent up to now is 97.7 secs Computing kpt #: 193 total cpu time spent up to now is 98.1 secs Computing kpt #: 194 total cpu time spent up to now is 98.6 secs Computing kpt #: 195 total cpu time spent up to now is 99.0 secs Computing kpt #: 196 total cpu time spent up to now is 99.5 secs Computing kpt #: 197 total cpu time spent up to now is 100.0 secs Computing kpt #: 198 total cpu time spent up to now is 100.4 secs Computing kpt #: 199 total cpu time spent up to now is 100.8 secs Computing kpt #: 200 total cpu time spent up to now is 101.3 secs Computing kpt #: 201 total cpu time spent up to now is 101.7 secs Computing kpt #: 202 total cpu time spent up to now is 102.2 secs Computing kpt #: 203 total cpu time spent up to now is 102.6 secs Computing kpt #: 204 total cpu time spent up to now is 103.1 secs Computing kpt #: 205 total cpu time spent up to now is 103.6 secs Computing kpt #: 206 total cpu time spent up to now is 104.1 secs Computing kpt #: 207 total cpu time spent up to now is 104.6 secs Computing kpt #: 208 total cpu time spent up to now is 105.0 secs Computing kpt #: 209 total cpu time spent up to now is 105.5 secs Computing kpt #: 210 total cpu time spent up to now is 106.2 secs Computing kpt #: 211 total cpu time spent up to now is 106.7 secs Computing kpt #: 212 total cpu time spent up to now is 107.1 secs Computing kpt #: 213 total cpu time spent up to now is 107.6 secs Computing kpt #: 214 total cpu time spent up to now is 108.0 secs Computing kpt #: 215 total cpu time spent up to now is 108.5 secs Computing kpt #: 216 total cpu time spent up to now is 108.9 secs Computing kpt #: 217 total cpu time spent up to now is 109.4 secs Computing kpt #: 218 total cpu time spent up to now is 109.8 secs Computing kpt #: 219 total cpu time spent up to now is 110.3 secs Computing kpt #: 220 total cpu time spent up to now is 110.7 secs Computing kpt #: 221 total cpu time spent up to now is 111.2 secs Computing kpt #: 222 total cpu time spent up to now is 111.6 secs Computing kpt #: 223 total cpu time spent up to now is 112.0 secs Computing kpt #: 224 total cpu time spent up to now is 112.5 secs Computing kpt #: 225 total cpu time spent up to now is 113.0 secs Computing kpt #: 226 total cpu time spent up to now is 113.4 secs Computing kpt #: 227 total cpu time spent up to now is 113.9 secs Computing kpt #: 228 total cpu time spent up to now is 114.4 secs Computing kpt #: 229 total cpu time spent up to now is 114.8 secs Computing kpt #: 230 total cpu time spent up to now is 115.3 secs Computing kpt #: 231 total cpu time spent up to now is 115.8 secs Computing kpt #: 232 total cpu time spent up to now is 116.3 secs Computing kpt #: 233 total cpu time spent up to now is 116.7 secs Computing kpt #: 234 total cpu time spent up to now is 117.2 secs Computing kpt #: 235 total cpu time spent up to now is 117.7 secs Computing kpt #: 236 total cpu time spent up to now is 118.2 secs Computing kpt #: 237 total cpu time spent up to now is 118.8 secs Computing kpt #: 238 total cpu time spent up to now is 119.3 secs Computing kpt #: 239 total cpu time spent up to now is 119.8 secs Computing kpt #: 240 total cpu time spent up to now is 120.4 secs Computing kpt #: 241 total cpu time spent up to now is 120.9 secs Computing kpt #: 242 total cpu time spent up to now is 121.4 secs Computing kpt #: 243 total cpu time spent up to now is 122.0 secs Computing kpt #: 244 total cpu time spent up to now is 122.6 secs Computing kpt #: 245 total cpu time spent up to now is 123.2 secs Computing kpt #: 246 total cpu time spent up to now is 123.8 secs Computing kpt #: 247 total cpu time spent up to now is 124.4 secs Computing kpt #: 248 total cpu time spent up to now is 125.0 secs Computing kpt #: 249 total cpu time spent up to now is 125.7 secs Computing kpt #: 250 total cpu time spent up to now is 126.3 secs Computing kpt #: 251 total cpu time spent up to now is 126.9 secs Computing kpt #: 252 total cpu time spent up to now is 127.5 secs Computing kpt #: 253 total cpu time spent up to now is 128.1 secs Computing kpt #: 254 total cpu time spent up to now is 128.7 secs Computing kpt #: 255 total cpu time spent up to now is 129.3 secs Computing kpt #: 256 total cpu time spent up to now is 129.9 secs Computing kpt #: 257 total cpu time spent up to now is 130.4 secs Computing kpt #: 258 total cpu time spent up to now is 131.0 secs Computing kpt #: 259 total cpu time spent up to now is 131.5 secs Computing kpt #: 260 total cpu time spent up to now is 132.0 secs Computing kpt #: 261 total cpu time spent up to now is 132.6 secs Computing kpt #: 262 total cpu time spent up to now is 133.1 secs Computing kpt #: 263 total cpu time spent up to now is 133.6 secs Computing kpt #: 264 total cpu time spent up to now is 134.1 secs Computing kpt #: 265 total cpu time spent up to now is 134.6 secs Computing kpt #: 266 total cpu time spent up to now is 135.1 secs Computing kpt #: 267 total cpu time spent up to now is 135.6 secs Computing kpt #: 268 total cpu time spent up to now is 136.1 secs Computing kpt #: 269 total cpu time spent up to now is 136.7 secs Computing kpt #: 270 total cpu time spent up to now is 137.2 secs Computing kpt #: 271 total cpu time spent up to now is 137.7 secs Computing kpt #: 272 total cpu time spent up to now is 138.2 secs Computing kpt #: 273 total cpu time spent up to now is 138.7 secs Computing kpt #: 274 total cpu time spent up to now is 139.3 secs Computing kpt #: 275 total cpu time spent up to now is 139.9 secs Computing kpt #: 276 total cpu time spent up to now is 140.5 secs Computing kpt #: 277 total cpu time spent up to now is 141.6 secs Computing kpt #: 278 total cpu time spent up to now is 142.1 secs Computing kpt #: 279 total cpu time spent up to now is 142.6 secs Computing kpt #: 280 total cpu time spent up to now is 143.1 secs Computing kpt #: 281 total cpu time spent up to now is 143.6 secs Computing kpt #: 282 total cpu time spent up to now is 144.1 secs Computing kpt #: 283 total cpu time spent up to now is 144.5 secs Computing kpt #: 284 total cpu time spent up to now is 145.0 secs Computing kpt #: 285 total cpu time spent up to now is 145.5 secs Computing kpt #: 286 total cpu time spent up to now is 146.0 secs Computing kpt #: 287 total cpu time spent up to now is 146.4 secs Computing kpt #: 288 total cpu time spent up to now is 146.9 secs Computing kpt #: 289 total cpu time spent up to now is 147.4 secs Computing kpt #: 290 total cpu time spent up to now is 147.9 secs Computing kpt #: 291 total cpu time spent up to now is 148.4 secs Computing kpt #: 292 total cpu time spent up to now is 148.8 secs Computing kpt #: 293 total cpu time spent up to now is 149.3 secs Computing kpt #: 294 total cpu time spent up to now is 149.8 secs Computing kpt #: 295 total cpu time spent up to now is 150.3 secs Computing kpt #: 296 total cpu time spent up to now is 150.8 secs Computing kpt #: 297 total cpu time spent up to now is 151.3 secs Computing kpt #: 298 total cpu time spent up to now is 151.8 secs Computing kpt #: 299 total cpu time spent up to now is 152.2 secs Computing kpt #: 300 total cpu time spent up to now is 152.8 secs Computing kpt #: 301 total cpu time spent up to now is 153.3 secs Computing kpt #: 302 total cpu time spent up to now is 153.8 secs Computing kpt #: 303 total cpu time spent up to now is 154.3 secs Computing kpt #: 304 total cpu time spent up to now is 154.8 secs Computing kpt #: 305 total cpu time spent up to now is 155.4 secs Computing kpt #: 306 total cpu time spent up to now is 155.9 secs Computing kpt #: 307 total cpu time spent up to now is 156.4 secs Computing kpt #: 308 total cpu time spent up to now is 157.0 secs Computing kpt #: 309 total cpu time spent up to now is 157.5 secs Computing kpt #: 310 total cpu time spent up to now is 158.2 secs Computing kpt #: 311 total cpu time spent up to now is 158.7 secs Computing kpt #: 312 total cpu time spent up to now is 159.2 secs Computing kpt #: 313 total cpu time spent up to now is 159.9 secs Computing kpt #: 314 total cpu time spent up to now is 160.5 secs Computing kpt #: 315 total cpu time spent up to now is 161.1 secs Computing kpt #: 316 total cpu time spent up to now is 161.7 secs Computing kpt #: 317 total cpu time spent up to now is 162.2 secs Computing kpt #: 318 total cpu time spent up to now is 162.7 secs Computing kpt #: 319 total cpu time spent up to now is 163.2 secs Computing kpt #: 320 total cpu time spent up to now is 163.7 secs Computing kpt #: 321 total cpu time spent up to now is 164.2 secs Computing kpt #: 322 total cpu time spent up to now is 164.7 secs Computing kpt #: 323 total cpu time spent up to now is 165.2 secs Computing kpt #: 324 total cpu time spent up to now is 165.8 secs Computing kpt #: 325 total cpu time spent up to now is 166.3 secs Computing kpt #: 326 total cpu time spent up to now is 166.9 secs Computing kpt #: 327 total cpu time spent up to now is 167.5 secs Computing kpt #: 328 total cpu time spent up to now is 168.1 secs Computing kpt #: 329 total cpu time spent up to now is 168.7 secs Computing kpt #: 330 total cpu time spent up to now is 169.2 secs Computing kpt #: 331 total cpu time spent up to now is 169.7 secs Computing kpt #: 332 total cpu time spent up to now is 170.2 secs Computing kpt #: 333 total cpu time spent up to now is 170.8 secs Computing kpt #: 334 total cpu time spent up to now is 171.4 secs ethr = 2.38E-08, avg # of iterations = 17.0 total cpu time spent up to now is 171.4 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3533 PWs) bands (ev): -17.1572 -17.1572 -3.8813 -3.8813 -2.3380 -2.3380 -2.0083 -2.0083 -1.8395 -1.8395 0.5824 0.5824 4.2539 4.2539 6.5067 6.5067 6.5344 6.5344 6.9093 6.9093 6.9411 6.9411 7.0818 7.0818 7.3425 7.3425 7.5803 7.5803 7.6540 7.6540 7.7142 7.7142 8.0027 8.0027 8.0327 8.0327 8.0781 8.0781 9.7858 9.7858 9.9116 9.9116 10.3127 10.3127 11.4809 11.4809 12.5807 12.5807 12.8609 12.8609 k = 0.0000 0.0000 0.0189 ( 3533 PWs) bands (ev): -17.1571 -17.1571 -3.8818 -3.8818 -2.3414 -2.3414 -2.0066 -2.0066 -1.8366 -1.8366 0.5817 0.5817 4.2550 4.2550 6.5053 6.5053 6.5332 6.5332 6.9098 6.9098 6.9398 6.9398 7.0796 7.0796 7.3450 7.3450 7.5795 7.5795 7.6542 7.6542 7.7137 7.7137 7.9901 7.9901 8.0374 8.0374 8.0852 8.0852 9.7771 9.7771 9.9002 9.9002 10.3294 10.3294 11.4884 11.4884 12.5886 12.5886 12.8592 12.8592 k = 0.0000 0.0000 0.0378 ( 3533 PWs) bands (ev): -17.1570 -17.1570 -3.8832 -3.8832 -2.3510 -2.3510 -2.0019 -2.0019 -1.8278 -1.8278 0.5797 0.5797 4.2581 4.2581 6.5001 6.5001 6.5307 6.5307 6.9111 6.9111 6.9358 6.9358 7.0732 7.0732 7.3522 7.3522 7.5770 7.5770 7.6546 7.6546 7.7124 7.7124 7.9655 7.9655 8.0432 8.0432 8.1017 8.1017 9.7521 9.7521 9.8699 9.8699 10.3747 10.3747 11.5106 11.5106 12.6118 12.6118 12.8545 12.8545 k = 0.0000 0.0000 0.0566 ( 3535 PWs) bands (ev): -17.1568 -17.1568 -3.8855 -3.8855 -2.3656 -2.3656 -1.9957 -1.9957 -1.8130 -1.8130 0.5764 0.5764 4.2633 4.2633 6.4894 6.4894 6.5291 6.5291 6.9125 6.9125 6.9295 6.9295 7.0633 7.0633 7.3636 7.3636 7.5730 7.5730 7.6551 7.6551 7.7100 7.7100 7.9375 7.9375 8.0489 8.0489 8.1209 8.1209 9.7142 9.7142 9.8275 9.8275 10.4397 10.4397 11.5474 11.5474 12.6480 12.6480 12.8472 12.8472 k = 0.0000 0.0000 0.0755 ( 3547 PWs) bands (ev): -17.1564 -17.1564 -3.8886 -3.8886 -2.3838 -2.3838 -1.9895 -1.9895 -1.7921 -1.7921 0.5718 0.5718 4.2704 4.2704 6.4724 6.4724 6.5290 6.5290 6.9100 6.9100 6.9238 6.9238 7.0510 7.0510 7.3781 7.3781 7.5679 7.5679 7.6553 7.6553 7.7067 7.7067 7.9088 7.9088 8.0555 8.0555 8.1396 8.1396 9.6679 9.6679 9.7772 9.7772 10.5176 10.5176 11.5982 11.5982 12.6935 12.6935 12.8383 12.8383 k = 0.0000 0.0000 0.0944 ( 3547 PWs) bands (ev): -17.1561 -17.1561 -3.8927 -3.8927 -2.4042 -2.4042 -1.9842 -1.9842 -1.7657 -1.7657 0.5659 0.5659 4.2794 4.2794 6.4500 6.4500 6.5303 6.5303 6.8973 6.8973 6.9238 6.9238 7.0378 7.0378 7.3949 7.3949 7.5618 7.5618 7.6552 7.6552 7.7029 7.7029 7.8808 7.8808 8.0638 8.0638 8.1567 8.1567 9.6169 9.6169 9.7210 9.7210 10.6047 10.6047 11.6623 11.6623 12.7413 12.7413 12.8318 12.8318 k = 0.0000 0.0000 0.1133 ( 3539 PWs) bands (ev): -17.1556 -17.1556 -3.8975 -3.8975 -2.4259 -2.4259 -1.9802 -1.9802 -1.7345 -1.7345 0.5590 0.5590 4.2901 4.2901 6.4229 6.4229 6.5327 6.5327 6.8765 6.8765 6.9260 6.9260 7.0256 7.0256 7.4130 7.4130 7.5552 7.5552 7.6541 7.6541 7.6987 7.6987 7.8544 7.8544 8.0741 8.0741 8.1721 8.1721 9.5638 9.5638 9.6608 9.6608 10.6987 10.6987 11.7391 11.7391 12.7711 12.7711 12.8449 12.8449 k = 0.0000 0.0000 0.1322 ( 3523 PWs) bands (ev): -17.1550 -17.1550 -3.9030 -3.9030 -2.4478 -2.4478 -1.9775 -1.9775 -1.6996 -1.6996 0.5510 0.5510 4.3023 4.3023 6.3918 6.3918 6.5360 6.5360 6.8482 6.8482 6.9277 6.9277 7.0159 7.0159 7.4314 7.4314 7.5486 7.5486 7.6519 7.6519 7.6947 7.6947 7.8304 7.8304 8.0865 8.0865 8.1856 8.1856 9.5105 9.5105 9.5980 9.5980 10.7985 10.7985 11.8276 11.8276 12.7682 12.7682 12.8894 12.8894 k = 0.0000 0.0000 0.1510 ( 3531 PWs) bands (ev): -17.1544 -17.1544 -3.9092 -3.9092 -2.4696 -2.4696 -1.9759 -1.9759 -1.6619 -1.6619 0.5420 0.5420 4.3159 4.3159 6.3575 6.3575 6.5398 6.5398 6.8124 6.8124 6.9282 6.9282 7.0097 7.0097 7.4488 7.4488 7.5426 7.5426 7.6478 7.6478 7.6910 7.6910 7.8090 7.8090 8.1012 8.1012 8.1972 8.1972 9.4578 9.4578 9.5342 9.5342 10.9033 10.9033 11.9271 11.9271 12.7533 12.7533 12.9424 12.9424 k = 0.0000 0.0000 0.1699 ( 3517 PWs) bands (ev): -17.1537 -17.1537 -3.9160 -3.9160 -2.4907 -2.4907 -1.9752 -1.9752 -1.6222 -1.6222 0.5321 0.5321 4.3304 4.3304 6.3207 6.3207 6.5443 6.5443 6.7695 6.7695 6.9274 6.9274 7.0075 7.0075 7.4641 7.4641 7.5383 7.5383 7.6419 7.6419 7.6882 7.6882 7.7903 7.7903 8.1185 8.1185 8.2071 8.2071 9.4060 9.4060 9.4709 9.4709 11.0127 11.0127 12.0367 12.0367 12.7352 12.7352 12.9935 12.9935 k = 0.0000 0.0000 0.1888 ( 3513 PWs) bands (ev): -17.1529 -17.1529 -3.9233 -3.9233 -2.5109 -2.5109 -1.9753 -1.9753 -1.5812 -1.5812 0.5215 0.5215 4.3458 4.3458 6.2819 6.2819 6.5493 6.5493 6.7201 6.7201 6.9254 6.9254 7.0085 7.0085 7.4754 7.4754 7.5371 7.5371 7.6345 7.6345 7.6861 7.6861 7.7742 7.7742 8.1383 8.1383 8.2154 8.2154 9.3554 9.3554 9.4096 9.4096 11.1263 11.1263 12.1555 12.1555 12.7164 12.7164 13.0399 13.0399 k = 0.0000 0.0000 0.2077 ( 3513 PWs) bands (ev): -17.1521 -17.1521 -3.9311 -3.9311 -2.5300 -2.5300 -1.9759 -1.9759 -1.5394 -1.5394 0.5102 0.5102 4.3615 4.3615 6.2420 6.2420 6.5547 6.5547 6.6652 6.6652 6.9227 6.9227 7.0120 7.0120 7.4812 7.4812 7.5401 7.5401 7.6261 7.6261 7.6846 7.6846 7.7602 7.7602 8.1606 8.1606 8.2224 8.2224 9.3054 9.3054 9.3517 9.3517 11.2439 11.2439 12.2829 12.2829 12.6981 12.6981 13.0804 13.0804 k = 0.0000 0.0000 0.2266 ( 3525 PWs) bands (ev): -17.1511 -17.1511 -3.9391 -3.9391 -2.5478 -2.5478 -1.9770 -1.9770 -1.4975 -1.4975 0.4984 0.4984 4.3773 4.3773 6.2017 6.2017 6.5604 6.5604 6.6058 6.6058 6.9198 6.9198 7.0171 7.0171 7.4820 7.4820 7.5463 7.5463 7.6171 7.6171 7.6835 7.6835 7.7479 7.7479 8.1852 8.1852 8.2281 8.2281 9.2557 9.2557 9.2983 9.2983 11.3653 11.3653 12.4181 12.4181 12.6813 12.6813 13.1147 13.1147 k = 0.0000 0.0000 0.2455 ( 3525 PWs) bands (ev): -17.1502 -17.1502 -3.9474 -3.9474 -2.5642 -2.5642 -1.9785 -1.9785 -1.4558 -1.4558 0.4862 0.4862 4.3927 4.3927 6.1620 6.1620 6.5406 6.5406 6.5684 6.5684 6.9170 6.9170 7.0235 7.0235 7.4801 7.4801 7.5533 7.5533 7.6086 7.6086 7.6827 7.6827 7.7372 7.7372 8.2118 8.2118 8.2329 8.2329 9.2063 9.2063 9.2501 9.2501 11.4905 11.4905 12.5604 12.5604 12.6667 12.6667 13.1427 13.1427 k = 0.0000 0.0000 0.2643 ( 3523 PWs) bands (ev): -17.1491 -17.1491 -3.9558 -3.9558 -2.5792 -2.5792 -1.9803 -1.9803 -1.4148 -1.4148 0.4738 0.4738 4.4074 4.4074 6.1237 6.1237 6.4748 6.4748 6.5747 6.5747 6.9144 6.9144 7.0307 7.0307 7.4769 7.4769 7.5586 7.5586 7.6012 7.6012 7.6821 7.6821 7.7276 7.7276 8.2364 8.2364 8.2403 8.2403 9.1580 9.1580 9.2065 9.2065 11.6192 11.6192 12.6547 12.6547 12.7095 12.7095 13.1647 13.1647 k = 0.0000 0.0000 0.2832 ( 3527 PWs) bands (ev): -17.1480 -17.1480 -3.9643 -3.9643 -2.5927 -2.5927 -1.9825 -1.9825 -1.3748 -1.3748 0.4612 0.4612 4.4209 4.4209 6.0878 6.0878 6.4060 6.4060 6.5818 6.5818 6.9123 6.9123 7.0385 7.0385 7.4733 7.4733 7.5602 7.5602 7.5961 7.5961 7.6816 7.6816 7.7190 7.7190 8.2396 8.2396 8.2695 8.2695 9.1116 9.1116 9.1666 9.1666 11.7513 11.7513 12.6471 12.6471 12.8641 12.8641 13.1806 13.1806 k = 0.0000 0.0000 0.3021 ( 3527 PWs) bands (ev): -17.1469 -17.1469 -3.9727 -3.9727 -2.6047 -2.6047 -1.9849 -1.9849 -1.3363 -1.3363 0.4485 0.4485 4.4329 4.4329 6.0550 6.0550 6.3355 6.3355 6.5895 6.5895 6.9107 6.9107 7.0466 7.0466 7.4697 7.4697 7.5575 7.5575 7.5939 7.5939 7.6814 7.6814 7.7112 7.7112 8.2419 8.2419 8.2994 8.2994 9.0678 9.0678 9.1299 9.1299 11.8868 11.8868 12.6440 12.6440 13.0238 13.0238 13.1909 13.1909 k = 0.0000 0.0000 0.3210 ( 3527 PWs) bands (ev): -17.1457 -17.1457 -3.9809 -3.9809 -2.6152 -2.6152 -1.9875 -1.9875 -1.2996 -1.2996 0.4360 0.4360 4.4429 4.4429 6.0263 6.0263 6.2639 6.2639 6.5975 6.5975 6.9095 6.9095 7.0549 7.0549 7.4660 7.4660 7.5515 7.5515 7.5933 7.5933 7.6813 7.6813 7.7042 7.7042 8.2436 8.2436 8.3293 8.3293 9.0269 9.0269 9.0958 9.0958 12.0254 12.0254 12.6462 12.6462 13.1781 13.1781 13.2053 13.2053 k = 0.0000 0.0000 0.3399 ( 3531 PWs) bands (ev): -17.1445 -17.1445 -3.9889 -3.9889 -2.6242 -2.6242 -1.9903 -1.9903 -1.2650 -1.2650 0.4237 0.4237 4.4509 4.4509 6.0023 6.0023 6.1918 6.1918 6.6058 6.6058 6.9087 6.9087 7.0635 7.0635 7.4622 7.4622 7.5441 7.5441 7.5928 7.5928 7.6811 7.6811 7.6981 7.6981 8.2447 8.2447 8.3586 8.3586 8.9889 8.9889 9.0641 9.0641 12.1671 12.1671 12.6545 12.6545 13.1898 13.1898 13.3604 13.3604 k = 0.0000 0.0000 0.3587 ( 3535 PWs) bands (ev): -17.1433 -17.1433 -3.9966 -3.9966 -2.6316 -2.6316 -1.9933 -1.9933 -1.2329 -1.2329 0.4117 0.4117 4.4566 4.4566 5.9835 5.9835 6.1196 6.1196 6.6144 6.6144 6.9084 6.9084 7.0720 7.0720 7.4583 7.4583 7.5362 7.5362 7.5917 7.5917 7.6801 7.6801 7.6934 7.6934 8.2454 8.2454 8.3866 8.3866 8.9537 8.9537 9.0346 9.0346 12.3114 12.3114 12.6697 12.6697 13.1814 13.1814 13.5312 13.5312 k = 0.0000 0.0000 0.3776 ( 3535 PWs) bands (ev): -17.1420 -17.1420 -4.0040 -4.0040 -2.6376 -2.6376 -1.9965 -1.9965 -1.2035 -1.2035 0.4002 0.4002 4.4601 4.4601 5.9702 5.9702 6.0479 6.0479 6.6232 6.6232 6.9085 6.9085 7.0806 7.0806 7.4542 7.4542 7.5285 7.5285 7.5897 7.5897 7.6774 7.6774 7.6911 7.6911 8.2458 8.2458 8.4128 8.4128 8.9209 8.9209 9.0070 9.0070 12.4578 12.4578 12.6929 12.6929 13.1663 13.1663 13.5412 13.5412 k = 0.0000 0.0000 0.3965 ( 3545 PWs) bands (ev): -17.1407 -17.1407 -4.0109 -4.0109 -2.6421 -2.6421 -1.9999 -1.9999 -1.1772 -1.1772 0.3892 0.3892 4.4617 4.4617 5.9599 5.9599 5.9796 5.9796 6.6321 6.6321 6.9089 6.9089 7.0891 7.0891 7.4496 7.4496 7.5212 7.5212 7.5870 7.5870 7.6731 7.6731 7.6907 7.6907 8.2458 8.2458 8.4367 8.4367 8.8904 8.8904 8.9813 8.9813 12.6037 12.6037 12.7267 12.7267 13.1449 13.1449 13.3957 13.3957 k = 0.0000 0.0000 0.4154 ( 3549 PWs) bands (ev): -17.1394 -17.1394 -4.0173 -4.0173 -2.6451 -2.6451 -2.0034 -2.0034 -1.1543 -1.1543 0.3787 0.3787 4.4617 4.4617 5.9040 5.9040 5.9636 5.9636 6.6410 6.6410 6.9096 6.9096 7.0975 7.0975 7.4445 7.4445 7.5145 7.5145 7.5837 7.5837 7.6681 7.6681 7.6913 7.6913 8.2455 8.2455 8.4580 8.4580 8.8618 8.8618 8.9573 8.9573 12.7269 12.7269 12.7931 12.7931 13.1178 13.1178 13.2518 13.2518 k = 0.0000 0.0000 0.4343 ( 3549 PWs) bands (ev): -17.1380 -17.1380 -4.0231 -4.0231 -2.6466 -2.6466 -2.0071 -2.0071 -1.1350 -1.1350 0.3690 0.3690 4.4607 4.4607 5.8352 5.8352 5.9670 5.9670 6.6500 6.6500 6.9106 6.9106 7.1057 7.1057 7.4389 7.4389 7.5086 7.5086 7.5800 7.5800 7.6630 7.6630 7.6923 7.6923 8.2450 8.2450 8.4762 8.4762 8.8347 8.8347 8.9348 8.9348 12.7903 12.7903 12.9265 12.9265 13.0851 13.0851 13.1149 13.1149 k = 0.0000 0.0000 0.4531 ( 3541 PWs) bands (ev): -17.1367 -17.1367 -4.0284 -4.0284 -2.6466 -2.6466 -2.0108 -2.0108 -1.1195 -1.1195 0.3600 0.3600 4.4594 4.4594 5.7673 5.7673 5.9759 5.9759 6.6591 6.6591 6.9120 6.9120 7.1137 7.1137 7.4327 7.4327 7.5033 7.5033 7.5762 7.5762 7.6580 7.6580 7.6934 7.6934 8.2443 8.2443 8.4914 8.4914 8.8087 8.8087 8.9138 8.9138 12.8434 12.8434 12.9628 12.9628 13.0483 13.0483 13.0997 13.0997 k = 0.0000 0.0000 0.4720 ( 3533 PWs) bands (ev): -17.1354 -17.1354 -4.0331 -4.0331 -2.6450 -2.6450 -2.0147 -2.0147 -1.1081 -1.1081 0.3518 0.3518 4.4584 4.4584 5.7009 5.7009 5.9892 5.9892 6.6680 6.6680 6.9135 6.9135 7.1214 7.1214 7.4260 7.4260 7.4985 7.4985 7.5724 7.5724 7.6533 7.6533 7.6944 7.6944 8.2435 8.2435 8.5033 8.5033 8.7835 8.7835 8.8940 8.8940 12.8251 12.8251 12.9048 12.9048 13.0222 13.0222 13.2508 13.2508 k = 0.0000 0.0000 0.4909 ( 3529 PWs) bands (ev): -17.1340 -17.1340 -4.0372 -4.0372 -2.6420 -2.6420 -2.0187 -2.0187 -1.1008 -1.1008 0.3445 0.3445 4.4584 4.4584 5.6362 5.6362 6.0062 6.0062 6.6768 6.6768 6.9152 6.9152 7.1287 7.1287 7.4189 7.4189 7.4942 7.4942 7.5687 7.5687 7.6488 7.6488 7.6952 7.6952 8.2424 8.2424 8.5120 8.5120 8.7587 8.7587 8.8753 8.8753 12.6981 12.6981 12.9236 12.9236 13.0317 13.0317 13.4115 13.4115 k = 0.0000 0.0000 0.5098 ( 3535 PWs) bands (ev): -17.1327 -17.1327 -4.0407 -4.0407 -2.6374 -2.6374 -2.0227 -2.0227 -1.0978 -1.0978 0.3380 0.3380 4.4603 4.4603 5.5734 5.5734 6.0260 6.0260 6.6853 6.6853 6.9169 6.9169 7.1356 7.1356 7.4115 7.4115 7.4900 7.4900 7.5652 7.5652 7.6445 7.6445 7.6957 7.6957 8.2413 8.2413 8.5178 8.5178 8.7338 8.7338 8.8574 8.8574 12.5716 12.5716 12.8987 12.8987 13.0962 13.0962 13.5750 13.5750 k = 0.0000 0.0000 0.5287 ( 3535 PWs) bands (ev): -17.1314 -17.1314 -4.0436 -4.0436 -2.6313 -2.6313 -2.0268 -2.0268 -1.0991 -1.0991 0.3323 0.3323 4.4647 4.4647 5.5125 5.5125 6.0479 6.0479 6.6935 6.6935 6.9188 6.9188 7.1421 7.1421 7.4040 7.4040 7.4860 7.4860 7.5621 7.5621 7.6407 7.6407 7.6959 7.6959 8.2399 8.2399 8.5208 8.5208 8.7087 8.7087 8.8403 8.8403 12.4487 12.4487 12.8631 12.8631 13.1825 13.1825 13.7401 13.7401 k = 0.0000 0.0000 0.5476 ( 3535 PWs) bands (ev): -17.1301 -17.1301 -4.0459 -4.0459 -2.6236 -2.6236 -2.0310 -2.0310 -1.1048 -1.1048 0.3275 0.3275 4.4720 4.4720 5.4538 5.4538 6.0711 6.0711 6.7014 6.7014 6.9208 6.9208 7.1480 7.1480 7.3964 7.3964 7.4819 7.4819 7.5596 7.5596 7.6371 7.6371 7.6957 7.6957 8.2385 8.2385 8.5215 8.5215 8.6831 8.6831 8.8237 8.8237 12.3297 12.3297 12.8283 12.8283 13.2803 13.2803 13.9062 13.9062 k = 0.0000 0.0000 0.5664 ( 3537 PWs) bands (ev): -17.1289 -17.1289 -4.0477 -4.0477 -2.6144 -2.6144 -2.0351 -2.0351 -1.1148 -1.1148 0.3236 0.3236 4.4829 4.4829 5.3973 5.3973 6.0948 6.0948 6.7090 6.7090 6.9228 6.9228 7.1533 7.1533 7.3888 7.3888 7.4776 7.4776 7.5576 7.5576 7.6338 7.6338 7.6952 7.6952 8.2370 8.2370 8.5201 8.5201 8.6566 8.6566 8.8076 8.8076 12.2151 12.2151 12.7978 12.7978 13.3876 13.3876 14.0719 14.0719 k = 0.0000 0.0000 0.5853 ( 3539 PWs) bands (ev): -17.1277 -17.1277 -4.0489 -4.0489 -2.6035 -2.6035 -2.0393 -2.0393 -1.1289 -1.1289 0.3204 0.3204 4.4976 4.4976 5.3430 5.3430 6.1182 6.1182 6.7161 6.7161 6.9247 6.9247 7.1581 7.1581 7.3813 7.3813 7.4731 7.4731 7.5562 7.5562 7.6308 7.6308 7.6942 7.6942 8.2353 8.2353 8.5170 8.5170 8.6294 8.6294 8.7918 8.7918 12.1049 12.1049 12.7736 12.7736 13.5032 13.5032 14.1622 14.1622 k = 0.0000 0.0000 0.6042 ( 3539 PWs) bands (ev): -17.1265 -17.1265 -4.0496 -4.0496 -2.5910 -2.5910 -2.0434 -2.0434 -1.1471 -1.1471 0.3180 0.3180 4.5164 4.5164 5.2913 5.2913 6.1404 6.1404 6.7228 6.7228 6.9268 6.9268 7.1622 7.1622 7.3740 7.3740 7.4682 7.4682 7.5556 7.5556 7.6280 7.6280 7.6929 7.6929 8.2337 8.2337 8.5125 8.5125 8.6013 8.6013 8.7762 8.7762 11.9993 11.9993 12.7573 12.7573 13.6266 13.6266 14.1314 14.1314 k = 0.0000 0.0000 0.6231 ( 3543 PWs) bands (ev): -17.1253 -17.1253 -4.0499 -4.0499 -2.5769 -2.5769 -2.0475 -2.0475 -1.1691 -1.1691 0.3164 0.3164 4.5395 4.5395 5.2420 5.2420 6.1608 6.1608 6.7291 6.7291 6.9287 6.9287 7.1656 7.1656 7.3669 7.3669 7.4630 7.4630 7.5556 7.5556 7.6252 7.6252 7.6911 7.6911 8.2320 8.2320 8.5065 8.5065 8.5730 8.5730 8.7609 8.7609 11.8983 11.8983 12.7499 12.7499 13.7568 13.7568 14.1012 14.1012 k = 0.0000 0.0000 0.6420 ( 3539 PWs) bands (ev): -17.1242 -17.1242 -4.0498 -4.0498 -2.5612 -2.5612 -2.0515 -2.0515 -1.1947 -1.1947 0.3154 0.3154 4.5669 4.5669 5.1952 5.1952 6.1788 6.1788 6.7349 6.7349 6.9307 6.9307 7.1685 7.1685 7.3600 7.3600 7.4575 7.4575 7.5562 7.5562 7.6227 7.6227 7.6892 7.6892 8.2302 8.2302 8.4982 8.4982 8.5457 8.5457 8.7457 8.7457 11.8023 11.8023 12.7522 12.7522 13.8916 13.8916 14.0752 14.0752 k = 0.0000 0.0000 0.6608 ( 3527 PWs) bands (ev): -17.1231 -17.1231 -4.0493 -4.0493 -2.5438 -2.5438 -2.0554 -2.0554 -1.2235 -1.2235 0.3150 0.3150 4.5986 4.5986 5.1511 5.1511 6.1936 6.1936 6.7403 6.7403 6.9326 6.9326 7.1707 7.1707 7.3535 7.3535 7.4517 7.4517 7.5573 7.5573 7.6203 7.6203 7.6870 7.6870 8.2284 8.2284 8.4843 8.4843 8.5234 8.5234 8.7308 8.7308 11.7111 11.7111 12.7648 12.7648 14.0065 14.0065 14.0776 14.0776 k = 0.0000 0.0000 0.6797 ( 3531 PWs) bands (ev): -17.1221 -17.1221 -4.0485 -4.0485 -2.5249 -2.5249 -2.0591 -2.0591 -1.2553 -1.2553 0.3152 0.3152 4.6343 4.6343 5.1096 5.1096 6.2046 6.2046 6.7450 6.7450 6.9344 6.9344 7.1724 7.1724 7.3472 7.3472 7.4456 7.4456 7.5585 7.5585 7.6180 7.6180 7.6847 7.6847 8.2267 8.2267 8.4613 8.4613 8.5100 8.5100 8.7160 8.7160 11.6251 11.6251 12.7879 12.7879 14.0084 14.0084 14.2008 14.2008 k = 0.0000 0.0000 0.6986 ( 3539 PWs) bands (ev): -17.1211 -17.1211 -4.0475 -4.0475 -2.5045 -2.5045 -2.0626 -2.0626 -1.2897 -1.2897 0.3158 0.3158 4.6738 4.6738 5.0709 5.0709 6.2114 6.2114 6.7493 6.7493 6.9361 6.9361 7.1737 7.1737 7.3412 7.3412 7.4392 7.4392 7.5596 7.5596 7.6160 7.6160 7.6823 7.6823 8.2249 8.2249 8.4328 8.4328 8.5027 8.5027 8.7015 8.7015 11.5442 11.5442 12.8214 12.8214 13.9881 13.9881 14.3534 14.3534 k = 0.0000 0.0000 0.7175 ( 3539 PWs) bands (ev): -17.1202 -17.1202 -4.0463 -4.0463 -2.4826 -2.4826 -2.0658 -2.0658 -1.3263 -1.3263 0.3168 0.3168 4.7168 4.7168 5.0351 5.0351 6.2135 6.2135 6.7531 6.7531 6.9378 6.9378 7.1747 7.1747 7.3356 7.3356 7.4327 7.4327 7.5602 7.5602 7.6146 7.6146 7.6800 7.6800 8.2232 8.2232 8.4028 8.4028 8.4983 8.4983 8.6874 8.6874 11.4686 11.4686 12.8652 12.8652 13.9675 13.9675 14.5128 14.5128 k = 0.0000 0.0000 0.7364 ( 3541 PWs) bands (ev): -17.1194 -17.1194 -4.0449 -4.0449 -2.4595 -2.4595 -2.0688 -2.0688 -1.3646 -1.3646 0.3180 0.3180 4.7627 4.7627 5.0021 5.0021 6.2106 6.2106 6.7565 6.7565 6.9394 6.9394 7.1755 7.1755 7.3304 7.3304 7.4261 7.4261 7.5599 7.5599 7.6141 7.6141 7.6779 7.6779 8.2215 8.2215 8.3729 8.3729 8.4955 8.4955 8.6736 8.6736 11.3985 11.3985 12.9187 12.9187 13.9480 13.9480 14.6768 14.6768 k = 0.0000 0.0000 0.7552 ( 3543 PWs) bands (ev): -17.1186 -17.1186 -4.0435 -4.0435 -2.4352 -2.4352 -2.0714 -2.0714 -1.4041 -1.4041 0.3195 0.3195 4.8107 4.8107 4.9725 4.9725 6.2026 6.2026 6.7594 6.7594 6.9409 6.9409 7.1763 7.1763 7.3255 7.3255 7.4194 7.4194 7.5584 7.5584 7.6147 7.6147 7.6759 7.6759 8.2199 8.2199 8.3440 8.3440 8.4941 8.4941 8.6602 8.6602 11.3338 11.3338 12.9811 12.9811 13.9300 13.9300 14.8441 14.8441 k = 0.0000 0.0000 0.7741 ( 3539 PWs) bands (ev): -17.1179 -17.1179 -4.0420 -4.0420 -2.4101 -2.4101 -2.0736 -2.0736 -1.4444 -1.4444 0.3212 0.3212 4.8589 4.8589 4.9474 4.9474 6.1895 6.1895 6.7619 6.7619 6.9423 6.9423 7.1773 7.1773 7.3212 7.3212 7.4127 7.4127 7.5557 7.5557 7.6167 7.6167 7.6741 7.6741 8.2184 8.2184 8.3168 8.3168 8.4937 8.4937 8.6474 8.6474 11.2749 11.2749 13.0516 13.0516 13.9135 13.9135 15.0128 15.0128 k = 0.0000 0.0000 0.7930 ( 3538 PWs) bands (ev): -17.1173 -17.1173 -4.0406 -4.0406 -2.3844 -2.3844 -2.0752 -2.0752 -1.4849 -1.4849 0.3228 0.3228 4.8955 4.8955 4.9379 4.9379 6.1717 6.1717 6.7641 6.7641 6.9435 6.9435 7.1784 7.1784 7.3172 7.3172 7.4062 7.4062 7.5520 7.5520 7.6197 7.6197 7.6725 7.6725 8.2170 8.2170 8.2918 8.2918 8.4942 8.4942 8.6352 8.6352 11.2217 11.2217 13.1286 13.1286 13.8984 13.8984 15.1739 15.1739 k = 0.0000 0.0000 0.8119 ( 3534 PWs) bands (ev): -17.1167 -17.1167 -4.0392 -4.0392 -2.3586 -2.3586 -2.0763 -2.0763 -1.5249 -1.5249 0.3245 0.3245 4.8893 4.8893 4.9743 4.9743 6.1499 6.1499 6.7658 6.7658 6.9446 6.9446 7.1799 7.1799 7.3137 7.3137 7.3999 7.3999 7.5476 7.5476 7.6235 7.6235 7.6710 7.6710 8.2157 8.2157 8.2694 8.2694 8.4956 8.4956 8.6236 8.6236 11.1745 11.1745 13.2106 13.2106 13.8846 13.8846 15.2516 15.2516 k = 0.0000 0.0000 0.8308 ( 3530 PWs) bands (ev): -17.1162 -17.1162 -4.0379 -4.0379 -2.3333 -2.3333 -2.0767 -2.0767 -1.5636 -1.5636 0.3261 0.3261 4.8728 4.8728 5.0230 5.0230 6.1249 6.1249 6.7673 6.7673 6.9455 6.9455 7.1815 7.1815 7.3106 7.3106 7.3939 7.3939 7.5431 7.5431 7.6278 7.6278 7.6696 7.6696 8.2144 8.2144 8.2497 8.2497 8.4977 8.4977 8.6129 8.6129 11.1332 11.1332 13.2955 13.2955 13.8720 13.8720 15.2803 15.2803 k = 0.0000 0.0000 0.8497 ( 3534 PWs) bands (ev): -17.1158 -17.1158 -4.0368 -4.0368 -2.3093 -2.3093 -2.0763 -2.0763 -1.6001 -1.6001 0.3276 0.3276 4.8576 4.8576 5.0709 5.0709 6.0981 6.0981 6.7683 6.7683 6.9463 6.9463 7.1833 7.1833 7.3080 7.3080 7.3884 7.3884 7.5385 7.5385 7.6322 7.6322 7.6682 7.6682 8.2128 8.2128 8.2334 8.2334 8.5003 8.5003 8.6030 8.6030 11.0981 11.0981 13.3804 13.3804 13.8603 13.8603 15.3016 15.3016 k = 0.0000 0.0000 0.8685 ( 3530 PWs) bands (ev): -17.1154 -17.1154 -4.0358 -4.0358 -2.2875 -2.2875 -2.0751 -2.0751 -1.6333 -1.6333 0.3289 0.3289 4.8447 4.8447 5.1153 5.1153 6.0713 6.0713 6.7692 6.7692 6.9469 6.9469 7.1851 7.1851 7.3058 7.3058 7.3836 7.3836 7.5345 7.5345 7.6364 7.6364 7.6667 7.6667 8.2099 8.2099 8.2216 8.2216 8.5032 8.5032 8.5943 8.5943 11.0693 11.0693 13.4620 13.4620 13.8491 13.8491 15.3178 15.3178 k = 0.0000 0.0000 0.8874 ( 3532 PWs) bands (ev): -17.1151 -17.1151 -4.0351 -4.0351 -2.2689 -2.2689 -2.0733 -2.0733 -1.6618 -1.6618 0.3299 0.3299 4.8346 4.8346 5.1536 5.1536 6.0466 6.0466 6.7699 6.7699 6.9473 6.9473 7.1868 7.1868 7.3042 7.3042 7.3796 7.3796 7.5312 7.5312 7.6403 7.6403 7.6652 7.6652 8.2037 8.2037 8.2163 8.2163 8.5060 8.5060 8.5869 8.5869 11.0467 11.0467 13.5362 13.5362 13.8382 13.8382 15.3289 15.3289 k = 0.0000 0.0000 0.9063 ( 3540 PWs) bands (ev): -17.1149 -17.1149 -4.0345 -4.0345 -2.2548 -2.2548 -2.0711 -2.0711 -1.6840 -1.6840 0.3307 0.3307 4.8274 4.8274 5.1835 5.1835 6.0263 6.0263 6.7702 6.7702 6.9477 6.9477 7.1881 7.1881 7.3030 7.3030 7.3766 7.3766 7.5286 7.5286 7.6436 7.6436 7.6637 7.6637 8.1971 8.1971 8.2146 8.2146 8.5086 8.5086 8.5811 8.5811 11.0305 11.0305 13.5979 13.5979 13.8275 13.8275 15.3351 15.3351 k = 0.0000 0.0000 0.9252 ( 3548 PWs) bands (ev): -17.1148 -17.1148 -4.0341 -4.0341 -2.2459 -2.2459 -2.0694 -2.0694 -1.6982 -1.6982 0.3311 0.3311 4.8230 4.8230 5.2026 5.2026 6.0129 6.0129 6.7705 6.7705 6.9477 6.9477 7.1889 7.1889 7.3023 7.3023 7.3747 7.3747 7.5270 7.5270 7.6458 7.6458 7.6626 7.6626 8.1928 8.1928 8.2139 8.2139 8.5103 8.5103 8.5774 8.5774 11.0208 11.0208 13.6406 13.6406 13.8180 13.8180 15.3375 15.3375 k = 0.0000 0.0000 0.9441 ( 3552 PWs) bands (ev): -17.1148 -17.1148 -4.0340 -4.0340 -2.2429 -2.2429 -2.0687 -2.0687 -1.7032 -1.7032 0.3313 0.3313 4.8216 4.8216 5.2092 5.2092 6.0082 6.0082 6.7706 6.7706 6.9478 6.9478 7.1892 7.1892 7.3020 7.3020 7.3741 7.3741 7.5265 7.5265 7.6466 7.6466 7.6621 7.6621 8.1913 8.1913 8.2137 8.2137 8.5110 8.5110 8.5761 8.5761 11.0176 11.0176 13.6563 13.6563 13.8139 13.8139 15.3380 15.3380 k = 0.0000 0.0000 0.9441 ( 3552 PWs) bands (ev): -17.1148 -17.1148 -4.0340 -4.0340 -2.2429 -2.2429 -2.0687 -2.0687 -1.7032 -1.7032 0.3313 0.3313 4.8216 4.8216 5.2092 5.2092 6.0082 6.0082 6.7706 6.7706 6.9478 6.9478 7.1892 7.1892 7.3020 7.3020 7.3741 7.3741 7.5265 7.5265 7.6466 7.6466 7.6621 7.6621 8.1913 8.1913 8.2137 8.2137 8.5110 8.5110 8.5761 8.5761 11.0176 11.0176 13.6563 13.6563 13.8139 13.8139 15.3380 15.3380 k =-0.0097 0.0156 0.9441 ( 3552 PWs) bands (ev): -17.1148 -17.1148 -4.0342 -4.0342 -2.2447 -2.2447 -2.0705 -2.0705 -1.6983 -1.6983 0.3300 0.3300 4.8250 4.8250 5.2102 5.2102 6.0079 6.0079 6.7697 6.7697 6.9477 6.9477 7.1895 7.1895 7.3018 7.3018 7.3741 7.3741 7.5258 7.5258 7.6466 7.6466 7.6608 7.6608 8.1907 8.1907 8.2148 8.2148 8.5140 8.5140 8.5742 8.5742 11.0175 11.0175 13.6557 13.6557 13.8163 13.8163 15.3339 15.3339 k =-0.0195 0.0312 0.9441 ( 3552 PWs) bands (ev): -17.1149 -17.1149 -4.0345 -4.0345 -2.2503 -2.2503 -2.0756 -2.0756 -1.6843 -1.6843 0.3261 0.3261 4.8354 4.8354 5.2131 5.2131 6.0071 6.0071 6.7670 6.7670 6.9474 6.9474 7.1902 7.1902 7.3011 7.3011 7.3742 7.3742 7.5237 7.5237 7.6463 7.6463 7.6573 7.6573 8.1891 8.1891 8.2178 8.2178 8.5230 8.5230 8.5686 8.5686 11.0174 11.0174 13.6540 13.6540 13.8233 13.8233 15.3219 15.3219 k =-0.0292 0.0468 0.9441 ( 3556 PWs) bands (ev): -17.1151 -17.1151 -4.0351 -4.0351 -2.2594 -2.2594 -2.0828 -2.0828 -1.6623 -1.6623 0.3198 0.3198 4.8526 4.8526 5.2179 5.2179 6.0056 6.0056 6.7623 6.7623 6.9467 6.9467 7.1914 7.1914 7.3001 7.3001 7.3742 7.3742 7.5203 7.5203 7.6453 7.6453 7.6523 7.6523 8.1870 8.1870 8.2221 8.2221 8.5378 8.5378 8.5596 8.5596 11.0172 11.0172 13.6511 13.6511 13.8339 13.8339 15.3031 15.3031 k =-0.0390 0.0624 0.9441 ( 3552 PWs) bands (ev): -17.1153 -17.1153 -4.0360 -4.0360 -2.2719 -2.2719 -2.0908 -2.0908 -1.6341 -1.6341 0.3110 0.3110 4.8764 4.8764 5.2247 5.2247 6.0036 6.0036 6.7558 6.7558 6.9457 6.9457 7.1929 7.1929 7.2988 7.2988 7.3743 7.3743 7.5156 7.5156 7.6409 7.6409 7.6488 7.6488 8.1848 8.1848 8.2276 8.2276 8.5479 8.5479 8.5581 8.5581 11.0169 11.0169 13.6472 13.6472 13.8463 13.8463 15.2790 15.2790 k =-0.0487 0.0780 0.9441 ( 3552 PWs) bands (ev): -17.1156 -17.1156 -4.0370 -4.0370 -2.2872 -2.2872 -2.0987 -2.0987 -1.6009 -1.6009 0.3001 0.3001 4.9066 4.9066 5.2334 5.2334 6.0010 6.0010 6.7471 6.7471 6.9442 6.9442 7.1947 7.1947 7.2971 7.2971 7.3744 7.3744 7.5098 7.5098 7.6325 7.6325 7.6479 7.6479 8.1827 8.1827 8.2339 8.2339 8.5342 8.5342 8.5835 8.5835 11.0167 11.0167 13.6424 13.6424 13.8586 13.8586 15.2516 15.2516 k =-0.0585 0.0937 0.9441 ( 3552 PWs) bands (ev): -17.1160 -17.1160 -4.0383 -4.0383 -2.3048 -2.3048 -2.1061 -2.1061 -1.5642 -1.5642 0.2872 0.2872 4.9429 4.9429 5.2440 5.2440 5.9978 5.9978 6.7361 6.7361 6.9422 6.9422 7.1968 7.1968 7.2951 7.2951 7.3747 7.3747 7.5028 7.5028 7.6224 7.6224 7.6475 7.6475 8.1808 8.1808 8.2410 8.2410 8.5192 8.5192 8.6135 8.6135 11.0166 11.0166 13.6368 13.6368 13.8679 13.8679 15.2224 15.2224 k =-0.0682 0.1093 0.9441 ( 3550 PWs) bands (ev): -17.1164 -17.1164 -4.0397 -4.0397 -2.3240 -2.3240 -2.1128 -2.1128 -1.5247 -1.5247 0.2725 0.2725 4.9848 4.9848 5.2565 5.2565 5.9940 5.9940 6.7227 6.7227 6.9396 6.9396 7.1990 7.1990 7.2929 7.2929 7.3750 7.3750 7.4950 7.4950 7.6116 7.6116 7.6473 7.6473 8.1792 8.1792 8.2491 8.2491 8.5041 8.5041 8.6480 8.6480 11.0167 11.0167 13.6306 13.6306 13.8718 13.8718 15.1928 15.1928 k =-0.0780 0.1249 0.9441 ( 3550 PWs) bands (ev): -17.1169 -17.1169 -4.0412 -4.0412 -2.3440 -2.3440 -2.1189 -2.1189 -1.4835 -1.4835 0.2563 0.2563 5.0319 5.0319 5.2710 5.2710 5.9896 5.9896 6.7068 6.7068 6.9362 6.9362 7.2013 7.2013 7.2905 7.2905 7.3756 7.3756 7.4863 7.4863 7.6005 7.6005 7.6471 7.6471 8.1778 8.1778 8.2581 8.2581 8.4896 8.4896 8.6863 8.6863 11.0170 11.0170 13.6239 13.6239 13.8675 13.8675 15.1631 15.1631 k =-0.0877 0.1405 0.9441 ( 3552 PWs) bands (ev): -17.1175 -17.1175 -4.0428 -4.0428 -2.3644 -2.3644 -2.1245 -2.1245 -1.4411 -1.4411 0.2389 0.2389 5.0837 5.0837 5.2875 5.2875 5.9846 5.9846 6.6883 6.6883 6.9320 6.9320 7.2036 7.2036 7.2879 7.2879 7.3764 7.3764 7.4769 7.4769 7.5895 7.5895 7.6469 7.6469 8.1768 8.1768 8.2682 8.2682 8.4767 8.4767 8.7282 8.7282 11.0178 11.0178 13.6169 13.6169 13.8533 13.8533 15.1324 15.1324 k =-0.0975 0.1561 0.9441 ( 3552 PWs) bands (ev): -17.1181 -17.1181 -4.0446 -4.0446 -2.3846 -2.3846 -2.1297 -2.1297 -1.3980 -1.3980 0.2205 0.2205 5.1397 5.1397 5.3061 5.3061 5.9789 5.9789 6.6671 6.6671 6.9270 6.9270 7.2056 7.2056 7.2852 7.2852 7.3775 7.3775 7.4671 7.4671 7.5789 7.5789 7.6467 7.6467 8.1762 8.1762 8.2795 8.2795 8.4663 8.4663 8.7734 8.7734 11.0189 11.0189 13.6097 13.6097 13.8282 13.8282 15.0983 15.0983 k =-0.0975 0.1561 0.9441 ( 3552 PWs) bands (ev): -17.1181 -17.1181 -4.0446 -4.0446 -2.3846 -2.3846 -2.1297 -2.1297 -1.3980 -1.3980 0.2205 0.2205 5.1397 5.1397 5.3061 5.3061 5.9789 5.9789 6.6671 6.6671 6.9270 6.9270 7.2056 7.2056 7.2852 7.2852 7.3775 7.3775 7.4671 7.4671 7.5789 7.5789 7.6467 7.6467 8.1762 8.1762 8.2795 8.2795 8.4663 8.4663 8.7734 8.7734 11.0189 11.0189 13.6097 13.6097 13.8282 13.8282 15.0983 15.0983 k =-0.1044 0.1672 0.9310 ( 3554 PWs) bands (ev): -17.1186 -17.1186 -4.0459 -4.0459 -2.3998 -2.3998 -2.1326 -2.1326 -1.3661 -1.3661 0.2069 0.2069 5.1821 5.1821 5.3171 5.3171 5.9771 5.9771 6.6503 6.6503 6.9229 6.9229 7.2067 7.2067 7.2834 7.2834 7.3788 7.3788 7.4603 7.4603 7.5717 7.5717 7.6464 7.6464 8.1770 8.1770 8.2883 8.2883 8.4611 8.4611 8.8077 8.8077 11.0217 11.0217 13.5961 13.5961 13.8053 13.8053 15.0676 15.0676 k =-0.1113 0.1783 0.9179 ( 3552 PWs) bands (ev): -17.1192 -17.1192 -4.0474 -4.0474 -2.4167 -2.4167 -2.1340 -2.1340 -1.3324 -1.3324 0.1930 0.1930 5.2264 5.2264 5.3229 5.3229 5.9800 5.9800 6.6319 6.6319 6.9182 6.9182 7.2072 7.2072 7.2818 7.2818 7.3803 7.3803 7.4540 7.4540 7.5650 7.5650 7.6458 7.6458 8.1797 8.1797 8.2976 8.2976 8.4585 8.4585 8.8441 8.8441 11.0278 11.0278 13.5659 13.5659 13.7798 13.7798 15.0078 15.0078 k =-0.1183 0.1894 0.9048 ( 3546 PWs) bands (ev): -17.1198 -17.1198 -4.0492 -4.0492 -2.4348 -2.4348 -2.1341 -2.1341 -1.2973 -1.2973 0.1788 0.1788 5.2691 5.2691 5.3266 5.3266 5.9875 5.9875 6.6120 6.6120 6.9131 6.9131 7.2070 7.2070 7.2805 7.2805 7.3819 7.3819 7.4485 7.4485 7.5589 7.5589 7.6451 7.6451 8.1846 8.1846 8.3074 8.3074 8.4588 8.4588 8.8827 8.8827 11.0373 11.0373 13.5213 13.5213 13.7501 13.7501 14.9134 14.9134 k =-0.1252 0.2006 0.8916 ( 3550 PWs) bands (ev): -17.1204 -17.1204 -4.0512 -4.0512 -2.4538 -2.4538 -2.1329 -2.1329 -1.2612 -1.2612 0.1645 0.1645 5.2925 5.2925 5.3463 5.3463 5.9988 5.9988 6.5907 6.5907 6.9076 6.9076 7.2062 7.2062 7.2794 7.2794 7.3830 7.3830 7.4439 7.4439 7.5534 7.5534 7.6441 7.6441 8.1916 8.1916 8.3176 8.3176 8.4622 8.4622 8.9233 8.9233 11.0502 11.0502 13.4649 13.4649 13.7153 13.7153 14.8075 14.8075 k =-0.1322 0.2117 0.8785 ( 3544 PWs) bands (ev): -17.1211 -17.1211 -4.0535 -4.0535 -2.4732 -2.4732 -2.1305 -2.1305 -1.2244 -1.2244 0.1501 0.1501 5.2878 5.2878 5.3913 5.3913 6.0130 6.0130 6.5682 6.5682 6.9018 6.9018 7.2048 7.2048 7.2785 7.2785 7.3832 7.3832 7.4405 7.4405 7.5488 7.5488 7.6430 7.6430 8.2007 8.2007 8.3282 8.3282 8.4690 8.4690 8.9661 8.9661 11.0665 11.0665 13.3995 13.3995 13.6748 13.6748 14.7002 14.7002 k =-0.1391 0.2228 0.8654 ( 3546 PWs) bands (ev): -17.1218 -17.1218 -4.0560 -4.0560 -2.4929 -2.4929 -2.1271 -2.1271 -1.1872 -1.1872 0.1358 0.1358 5.2731 5.2731 5.4439 5.4439 6.0294 6.0294 6.5446 6.5446 6.8957 6.8957 7.2028 7.2028 7.2777 7.2777 7.3822 7.3822 7.4385 7.4385 7.5451 7.5451 7.6418 7.6418 8.2117 8.2117 8.3392 8.3392 8.4793 8.4793 9.0111 9.0111 11.0862 11.0862 13.3273 13.3273 13.6289 13.6289 14.5949 14.5949 k =-0.1460 0.2339 0.8523 ( 3550 PWs) bands (ev): -17.1226 -17.1226 -4.0587 -4.0587 -2.5124 -2.5124 -2.1228 -2.1228 -1.1499 -1.1499 0.1216 0.1216 5.2537 5.2537 5.4992 5.4992 6.0469 6.0469 6.5203 6.5203 6.8892 6.8892 7.2004 7.2004 7.2769 7.2769 7.3798 7.3798 7.4377 7.4377 7.5424 7.5424 7.6404 7.6404 8.2247 8.2247 8.3508 8.3508 8.4931 8.4931 9.0583 9.0583 11.1092 11.1092 13.2502 13.2502 13.5781 13.5781 14.4937 14.4937 k =-0.1530 0.2450 0.8392 ( 3548 PWs) bands (ev): -17.1234 -17.1234 -4.0616 -4.0616 -2.5317 -2.5317 -2.1177 -2.1177 -1.1128 -1.1128 0.1077 0.1077 5.2314 5.2314 5.5560 5.5560 6.0648 6.0648 6.4954 6.4954 6.8826 6.8826 7.1976 7.1976 7.2761 7.2761 7.3764 7.3764 7.4378 7.4378 7.5408 7.5408 7.6389 7.6389 8.2394 8.2394 8.3630 8.3630 8.5104 8.5104 9.1078 9.1078 11.1356 11.1356 13.1696 13.1696 13.5231 13.5231 14.3979 14.3979 k =-0.1599 0.2561 0.8261 ( 3550 PWs) bands (ev): -17.1242 -17.1242 -4.0648 -4.0648 -2.5505 -2.5505 -2.1118 -2.1118 -1.0761 -1.0761 0.0941 0.0941 5.2069 5.2069 5.6138 5.6138 6.0823 6.0823 6.4704 6.4704 6.8757 6.8757 7.1944 7.1944 7.2751 7.2751 7.3724 7.3724 7.4382 7.4382 7.5404 7.5404 7.6373 7.6373 8.2558 8.2558 8.3760 8.3760 8.5310 8.5310 9.1596 9.1596 11.1653 11.1653 13.0869 13.0869 13.4644 13.4644 14.3082 14.3082 k =-0.1669 0.2672 0.8130 ( 3552 PWs) bands (ev): -17.1250 -17.1250 -4.0682 -4.0682 -2.5688 -2.5688 -2.1053 -2.1053 -1.0400 -1.0400 0.0809 0.0809 5.1809 5.1809 5.6722 5.6722 6.0991 6.0991 6.4456 6.4456 6.8685 6.8685 7.1908 7.1908 7.2738 7.2738 7.3682 7.3682 7.4385 7.4385 7.5411 7.5411 7.6356 7.6356 8.2738 8.2738 8.3898 8.3898 8.5546 8.5546 9.2138 9.2138 11.1983 11.1983 13.0029 13.0029 13.4030 13.4030 14.2252 14.2252 k =-0.1738 0.2784 0.7999 ( 3549 PWs) bands (ev): -17.1258 -17.1258 -4.0717 -4.0717 -2.5864 -2.5864 -2.0983 -2.0983 -1.0047 -1.0047 0.0681 0.0681 5.1539 5.1539 5.7307 5.7307 6.1146 6.1146 6.4212 6.4212 6.8612 6.8612 7.1870 7.1870 7.2721 7.2721 7.3641 7.3641 7.4385 7.4385 7.5427 7.5427 7.6336 7.6336 8.2933 8.2933 8.4046 8.4046 8.5809 8.5809 9.2705 9.2705 11.2345 11.2345 12.9186 12.9186 13.3397 13.3397 14.1490 14.1490 k =-0.1807 0.2895 0.7868 ( 3547 PWs) bands (ev): -17.1266 -17.1266 -4.0754 -4.0754 -2.6032 -2.6032 -2.0908 -2.0908 -0.9703 -0.9703 0.0558 0.0558 5.1263 5.1263 5.7892 5.7892 6.1286 6.1286 6.3977 6.3977 6.8536 6.8536 7.1829 7.1829 7.2699 7.2699 7.3606 7.3606 7.4381 7.4381 7.5451 7.5451 7.6313 7.6313 8.3141 8.3141 8.4204 8.4204 8.6093 8.6093 9.3299 9.3299 11.2738 11.2738 12.8346 12.8346 13.2754 13.2754 14.0782 14.0782 k =-0.1877 0.3006 0.7737 ( 3544 PWs) bands (ev): -17.1275 -17.1275 -4.0791 -4.0791 -2.6192 -2.6192 -2.0829 -2.0829 -0.9371 -0.9371 0.0441 0.0441 5.0984 5.0984 5.8472 5.8472 6.1408 6.1408 6.3754 6.3754 6.8458 6.8458 7.1786 7.1786 7.2672 7.2672 7.3578 7.3578 7.4373 7.4373 7.5480 7.5480 7.6288 7.6288 8.3363 8.3363 8.4371 8.4371 8.6392 8.6392 9.3919 9.3919 11.3161 11.3161 12.7516 12.7516 13.2112 13.2112 13.9968 13.9968 k =-0.1946 0.3117 0.7606 ( 3544 PWs) bands (ev): -17.1283 -17.1283 -4.0830 -4.0830 -2.6344 -2.6344 -2.0748 -2.0748 -0.9053 -0.9053 0.0330 0.0330 5.0705 5.0705 5.9044 5.9044 6.1511 6.1511 6.3545 6.3545 6.8376 6.8376 7.1741 7.1741 7.2640 7.2640 7.3558 7.3558 7.4361 7.4361 7.5511 7.5511 7.6259 7.6259 8.3596 8.3596 8.4547 8.4547 8.6701 8.6701 9.4567 9.4567 11.3612 11.3612 12.6701 12.6701 13.1480 13.1480 13.8432 13.8432 k =-0.2016 0.3228 0.7475 ( 3544 PWs) bands (ev): -17.1291 -17.1291 -4.0869 -4.0869 -2.6486 -2.6486 -2.0666 -2.0666 -0.8748 -0.8748 0.0226 0.0226 5.0430 5.0430 5.9606 5.9606 6.1595 6.1595 6.3353 6.3353 6.8290 6.8290 7.1694 7.1694 7.2601 7.2601 7.3547 7.3547 7.4347 7.4347 7.5544 7.5544 7.6227 7.6227 8.3841 8.3841 8.4731 8.4731 8.7014 8.7014 9.5244 9.5244 11.4091 11.4091 12.5908 12.5908 13.0869 13.0869 13.6706 13.6706 k =-0.2085 0.3339 0.7344 ( 3549 PWs) bands (ev): -17.1298 -17.1298 -4.0907 -4.0907 -2.6619 -2.6619 -2.0583 -2.0583 -0.8460 -0.8460 0.0128 0.0128 5.0160 5.0160 6.0154 6.0154 6.1660 6.1660 6.3181 6.3181 6.8199 6.8199 7.1645 7.1645 7.2558 7.2558 7.3545 7.3545 7.4332 7.4332 7.5575 7.5575 7.6192 7.6192 8.4095 8.4095 8.4919 8.4919 8.7323 8.7323 9.5950 9.5950 11.4593 11.4593 12.5143 12.5143 13.0286 13.0286 13.4979 13.4979 k =-0.2154 0.3451 0.7213 ( 3551 PWs) bands (ev): -17.1305 -17.1305 -4.0945 -4.0945 -2.6743 -2.6743 -2.0500 -2.0500 -0.8189 -0.8189 0.0037 0.0037 4.9898 4.9898 6.0686 6.0686 6.1707 6.1707 6.3029 6.3029 6.8103 6.8103 7.1596 7.1596 7.2510 7.2510 7.3553 7.3553 7.4316 7.4316 7.5604 7.5604 7.6155 7.6155 8.4358 8.4358 8.5111 8.5111 8.7621 8.7621 9.6684 9.6684 11.5118 11.5118 12.4411 12.4411 12.9736 12.9736 13.3273 13.3273 k =-0.2224 0.3562 0.7082 ( 3557 PWs) bands (ev): -17.1312 -17.1312 -4.0983 -4.0983 -2.6856 -2.6856 -2.0419 -2.0419 -0.7935 -0.7935 -0.0046 -0.0046 4.9646 4.9646 6.1193 6.1193 6.1743 6.1743 6.2899 6.2899 6.7999 6.7999 7.1548 7.1548 7.2459 7.2459 7.3568 7.3568 7.4301 7.4301 7.5629 7.5629 7.6115 7.6115 8.4625 8.4625 8.5306 8.5306 8.7903 8.7903 9.7446 9.7446 11.5659 11.5659 12.3717 12.3717 12.9221 12.9221 13.1604 13.1604 k =-0.2293 0.3673 0.6951 ( 3557 PWs) bands (ev): -17.1319 -17.1319 -4.1018 -4.1018 -2.6961 -2.6961 -2.0341 -2.0341 -0.7701 -0.7701 -0.0122 -0.0122 4.9407 4.9407 6.1614 6.1614 6.1829 6.1829 6.2792 6.2792 6.7888 6.7888 7.1502 7.1502 7.2405 7.2405 7.3591 7.3591 7.4286 7.4286 7.5650 7.5650 7.6075 7.6075 8.4894 8.4894 8.5502 8.5502 8.8161 8.8161 9.8234 9.8234 11.6214 11.6214 12.3068 12.3068 12.8726 12.8726 12.9996 12.9996 k =-0.2363 0.3784 0.6820 ( 3550 PWs) bands (ev): -17.1325 -17.1325 -4.1052 -4.1052 -2.7055 -2.7055 -2.0266 -2.0266 -0.7487 -0.7487 -0.0191 -0.0191 4.9183 4.9183 6.1706 6.1706 6.2200 6.2200 6.2715 6.2715 6.7769 6.7769 7.1459 7.1459 7.2350 7.2350 7.3620 7.3620 7.4273 7.4273 7.5666 7.5666 7.6035 7.6035 8.5158 8.5158 8.5699 8.5699 8.8391 8.8391 9.9044 9.9044 11.6774 11.6774 12.2469 12.2469 12.8060 12.8060 12.8656 12.8656 k =-0.2432 0.3895 0.6689 ( 3544 PWs) bands (ev): -17.1331 -17.1331 -4.1083 -4.1083 -2.7139 -2.7139 -2.0196 -2.0196 -0.7293 -0.7293 -0.0252 -0.0252 4.8976 4.8976 6.1708 6.1708 6.2512 6.2512 6.2772 6.2772 6.7639 6.7639 7.1420 7.1420 7.2295 7.2295 7.3652 7.3652 7.4261 7.4261 7.5675 7.5675 7.5998 7.5998 8.5408 8.5408 8.5901 8.5901 8.8588 8.8588 9.9869 9.9869 11.7332 11.7332 12.1924 12.1924 12.6724 12.6724 12.8092 12.8092 k =-0.2502 0.4006 0.6558 ( 3544 PWs) bands (ev): -17.1336 -17.1336 -4.1112 -4.1112 -2.7214 -2.7214 -2.0131 -2.0131 -0.7121 -0.7121 -0.0305 -0.0305 4.8787 4.8787 6.1698 6.1698 6.2513 6.2513 6.3137 6.3137 6.7500 6.7500 7.1385 7.1385 7.2240 7.2240 7.3688 7.3688 7.4251 7.4251 7.5676 7.5676 7.5966 7.5966 8.5634 8.5634 8.6110 8.6110 8.8748 8.8748 10.0701 10.0701 11.7877 11.7877 12.1437 12.1437 12.5294 12.5294 12.7746 12.7746 k =-0.2571 0.4117 0.6427 ( 3540 PWs) bands (ev): -17.1340 -17.1340 -4.1138 -4.1138 -2.7278 -2.7278 -2.0073 -2.0073 -0.6971 -0.6971 -0.0352 -0.0352 4.8620 4.8620 6.1684 6.1684 6.2469 6.2469 6.3533 6.3533 6.7351 6.7351 7.1356 7.1356 7.2189 7.2189 7.3725 7.3725 7.4242 7.4242 7.5670 7.5670 7.5939 7.5939 8.5828 8.5828 8.6328 8.6328 8.8871 8.8871 10.1527 10.1527 11.8393 11.8393 12.1010 12.1010 12.3939 12.3939 12.7467 12.7467 k =-0.2640 0.4229 0.6296 ( 3537 PWs) bands (ev): -17.1344 -17.1344 -4.1160 -4.1160 -2.7333 -2.7333 -2.0023 -2.0023 -0.6843 -0.6843 -0.0390 -0.0390 4.8475 4.8475 6.1670 6.1670 6.2427 6.2427 6.3909 6.3909 6.7193 6.7193 7.1332 7.1332 7.2141 7.2141 7.3760 7.3760 7.4235 7.4235 7.5657 7.5657 7.5920 7.5920 8.5986 8.5986 8.6549 8.6549 8.8957 8.8957 10.2328 10.2328 11.8857 11.8857 12.0645 12.0645 12.2707 12.2707 12.7239 12.7239 k =-0.2710 0.4340 0.6165 ( 3538 PWs) bands (ev): -17.1347 -17.1347 -4.1179 -4.1179 -2.7378 -2.7378 -1.9981 -1.9981 -0.6739 -0.6739 -0.0422 -0.0422 4.8354 4.8354 6.1659 6.1659 6.2391 6.2391 6.4254 6.4254 6.7029 6.7029 7.1313 7.1313 7.2099 7.2099 7.3793 7.3793 7.4228 7.4228 7.5639 7.5639 7.5908 7.5908 8.6110 8.6110 8.6761 8.6761 8.9009 8.9009 10.3076 10.3076 11.9226 11.9226 12.0334 12.0334 12.1663 12.1663 12.7058 12.7058 k =-0.2779 0.4451 0.6034 ( 3533 PWs) bands (ev): -17.1350 -17.1350 -4.1193 -4.1193 -2.7413 -2.7413 -1.9947 -1.9947 -0.6657 -0.6657 -0.0446 -0.0446 4.8259 4.8259 6.1650 6.1650 6.2361 6.2361 6.4559 6.4559 6.6867 6.6867 7.1300 7.1300 7.2064 7.2064 7.3822 7.3822 7.4224 7.4224 7.5621 7.5621 7.5900 7.5900 8.6205 8.6205 8.6950 8.6950 8.9034 8.9034 10.3737 10.3737 11.9400 11.9400 12.0059 12.0059 12.0948 12.0948 12.6920 12.6920 k =-0.2849 0.4562 0.5903 ( 3537 PWs) bands (ev): -17.1351 -17.1351 -4.1204 -4.1204 -2.7438 -2.7438 -1.9923 -1.9923 -0.6598 -0.6598 -0.0464 -0.0464 4.8190 4.8190 6.1644 6.1644 6.2339 6.2339 6.4811 6.4811 6.6718 6.6718 7.1290 7.1290 7.2037 7.2037 7.3844 7.3844 7.4220 7.4220 7.5605 7.5605 7.5896 7.5896 8.6271 8.6271 8.7100 8.7100 8.9040 8.9040 10.4264 10.4264 11.9221 11.9221 11.9869 11.9869 12.0697 12.0697 12.6824 12.6824 k =-0.2918 0.4673 0.5771 ( 3537 PWs) bands (ev): -17.1352 -17.1352 -4.1211 -4.1211 -2.7453 -2.7453 -1.9908 -1.9908 -0.6563 -0.6563 -0.0474 -0.0474 4.8149 4.8149 6.1640 6.1640 6.2326 6.2326 6.4985 6.4985 6.6606 6.6606 7.1285 7.1285 7.2020 7.2020 7.3858 7.3858 7.4219 7.4219 7.5594 7.5594 7.5894 7.5894 8.6311 8.6311 8.7198 8.7198 8.9037 8.9037 10.4608 10.4608 11.8912 11.8912 11.9787 11.9787 12.0696 12.0696 12.6767 12.6767 k =-0.2987 0.4784 0.5640 ( 3533 PWs) bands (ev): -17.1353 -17.1353 -4.1213 -4.1213 -2.7458 -2.7458 -1.9903 -1.9903 -0.6551 -0.6551 -0.0478 -0.0478 4.8135 4.8135 6.1639 6.1639 6.2322 6.2322 6.5047 6.5047 6.6564 6.6564 7.1283 7.1283 7.2015 7.2015 7.3862 7.3862 7.4218 7.4218 7.5591 7.5591 7.5894 7.5894 8.6324 8.6324 8.7232 8.7232 8.9035 8.9035 10.4728 10.4728 11.8784 11.8784 11.9761 11.9761 12.0716 12.0716 12.6748 12.6748 k =-0.2987 0.4784 0.5640 ( 3533 PWs) bands (ev): -17.1353 -17.1353 -4.1213 -4.1213 -2.7458 -2.7458 -1.9903 -1.9903 -0.6551 -0.6551 -0.0478 -0.0478 4.8135 4.8135 6.1639 6.1639 6.2322 6.2322 6.5047 6.5047 6.6564 6.6564 7.1283 7.1283 7.2015 7.2015 7.3862 7.3862 7.4218 7.4218 7.5591 7.5591 7.5894 7.5894 8.6324 8.6324 8.7232 8.7232 8.9035 8.9035 10.4728 10.4728 11.8784 11.8784 11.9761 11.9761 12.0716 12.0716 12.6748 12.6748 k =-0.2918 0.4673 0.5509 ( 3533 PWs) bands (ev): -17.1348 -17.1348 -4.1263 -4.1263 -2.7503 -2.7503 -1.9794 -1.9794 -0.6450 -0.6450 -0.0430 -0.0430 4.7786 4.7786 6.1588 6.1588 6.2187 6.2187 6.5015 6.5015 6.6636 6.6636 7.1316 7.1316 7.2083 7.2083 7.3810 7.3810 7.4197 7.4197 7.5481 7.5481 7.5838 7.5838 8.5830 8.5830 8.7328 8.7328 8.8709 8.8709 10.4070 10.4070 11.8681 11.8681 12.0515 12.0515 12.1138 12.1138 12.7305 12.7305 k =-0.2848 0.4562 0.5378 ( 3529 PWs) bands (ev): -17.1345 -17.1345 -4.1306 -4.1306 -2.7541 -2.7541 -1.9688 -1.9688 -0.6380 -0.6380 -0.0371 -0.0371 4.7475 4.7475 6.1518 6.1518 6.2067 6.2067 6.4971 6.4971 6.6710 6.6710 7.1346 7.1346 7.2163 7.2163 7.3765 7.3765 7.4191 7.4191 7.5358 7.5358 7.5806 7.5806 8.5345 8.5345 8.7424 8.7424 8.8416 8.8416 10.3395 10.3395 11.8488 11.8488 12.1224 12.1224 12.1713 12.1713 12.7933 12.7933 k =-0.2779 0.4451 0.5247 ( 3535 PWs) bands (ev): -17.1342 -17.1342 -4.1342 -4.1342 -2.7572 -2.7572 -1.9587 -1.9587 -0.6343 -0.6343 -0.0301 -0.0301 4.7203 4.7203 6.1430 6.1430 6.1962 6.1962 6.4916 6.4916 6.6786 6.6786 7.1378 7.1378 7.2249 7.2249 7.3730 7.3730 7.4200 7.4200 7.5229 7.5229 7.5789 7.5789 8.4873 8.4873 8.7493 8.7493 8.8177 8.8177 10.2706 10.2706 11.8279 11.8279 12.1895 12.1895 12.2352 12.2352 12.8625 12.8625 k =-0.2709 0.4339 0.5116 ( 3543 PWs) bands (ev): -17.1340 -17.1340 -4.1371 -4.1371 -2.7596 -2.7596 -1.9492 -1.9492 -0.6338 -0.6338 -0.0218 -0.0218 4.6968 4.6968 6.1324 6.1324 6.1871 6.1871 6.4850 6.4850 6.6863 6.6863 7.1417 7.1417 7.2336 7.2336 7.3707 7.3707 7.4223 7.4223 7.5102 7.5102 7.5781 7.5781 8.4415 8.4415 8.7485 8.7485 8.8045 8.8045 10.2006 10.2006 11.8085 11.8085 12.2528 12.2528 12.3024 12.3024 12.9371 12.9371 k =-0.2640 0.4228 0.4985 ( 3547 PWs) bands (ev): -17.1338 -17.1338 -4.1392 -4.1392 -2.7614 -2.7614 -1.9402 -1.9402 -0.6367 -0.6367 -0.0122 -0.0122 4.6770 4.6770 6.1200 6.1200 6.1797 6.1797 6.4774 6.4774 6.6941 6.6941 7.1467 7.1467 7.2423 7.2423 7.3697 7.3697 7.4260 7.4260 7.4981 7.4981 7.5780 7.5780 8.3971 8.3971 8.7363 8.7363 8.8058 8.8058 10.1298 10.1298 11.7918 11.7918 12.3106 12.3106 12.3730 12.3730 13.0160 13.0160 k =-0.2570 0.4117 0.4853 ( 3559 PWs) bands (ev): -17.1338 -17.1338 -4.1404 -4.1404 -2.7626 -2.7626 -1.9319 -1.9319 -0.6430 -0.6430 -0.0012 -0.0012 4.6608 4.6608 6.1061 6.1061 6.1738 6.1738 6.4692 6.4692 6.7021 6.7021 7.1529 7.1529 7.2505 7.2505 7.3701 7.3701 7.4308 7.4308 7.4867 7.4867 7.5785 7.5785 8.3541 8.3541 8.7188 8.7188 8.8156 8.8156 10.0584 10.0584 11.7783 11.7783 12.3619 12.3619 12.4474 12.4474 13.0976 13.0976 k =-0.2501 0.4006 0.4722 ( 3559 PWs) bands (ev): -17.1338 -17.1338 -4.1406 -4.1406 -2.7632 -2.7632 -1.9243 -1.9243 -0.6526 -0.6526 0.0111 0.0111 4.6479 4.6479 6.0910 6.0910 6.1695 6.1695 6.4606 6.4606 6.7103 6.7103 7.1603 7.1603 7.2581 7.2581 7.3718 7.3718 7.4369 7.4369 7.4768 7.4768 7.5795 7.5795 8.3124 8.3124 8.7009 8.7009 8.8290 8.8290 9.9866 9.9866 11.7683 11.7683 12.4065 12.4065 12.5251 12.5251 13.1807 13.1807 k =-0.2432 0.3894 0.4591 ( 3559 PWs) bands (ev): -17.1339 -17.1339 -4.1400 -4.1400 -2.7633 -2.7633 -1.9175 -1.9175 -0.6655 -0.6655 0.0249 0.0249 4.6380 4.6380 6.0751 6.0751 6.1668 6.1668 6.4519 6.4519 6.7186 6.7186 7.1687 7.1687 7.2651 7.2651 7.3747 7.3747 7.4437 7.4437 7.4689 7.4689 7.5808 7.5808 8.2719 8.2719 8.6843 8.6843 8.8444 8.8444 9.9147 9.9147 11.7619 11.7619 12.4442 12.4442 12.6057 12.6057 13.2636 13.2636 k =-0.2362 0.3783 0.4460 ( 3557 PWs) bands (ev): -17.1341 -17.1341 -4.1384 -4.1384 -2.7628 -2.7628 -1.9116 -1.9116 -0.6816 -0.6816 0.0400 0.0400 4.6308 4.6308 6.0589 6.0589 6.1656 6.1656 6.4433 6.4433 6.7271 6.7271 7.1777 7.1777 7.2715 7.2715 7.3784 7.3784 7.4500 7.4500 7.4648 7.4648 7.5825 7.5825 8.2326 8.2326 8.6696 8.6696 8.8613 8.8613 9.8427 9.8427 11.7590 11.7590 12.4746 12.4746 12.6887 12.6887 13.3450 13.3450 k =-0.2293 0.3672 0.4329 ( 3557 PWs) bands (ev): -17.1344 -17.1344 -4.1359 -4.1359 -2.7618 -2.7618 -1.9064 -1.9064 -0.7008 -0.7008 0.0565 0.0565 4.6257 4.6257 6.0428 6.0428 6.1659 6.1659 6.4353 6.4353 6.7358 6.7358 7.1869 7.1869 7.2773 7.2773 7.3826 7.3826 7.4522 7.4522 7.4685 7.4685 7.5845 7.5845 8.1944 8.1944 8.6570 8.6570 8.8796 8.8796 9.7710 9.7710 11.7597 11.7597 12.4968 12.4968 12.7737 12.7737 13.4235 13.4235 k =-0.2223 0.3560 0.4198 ( 3559 PWs) bands (ev): -17.1348 -17.1348 -4.1324 -4.1324 -2.7602 -2.7602 -1.9021 -1.9021 -0.7229 -0.7229 0.0742 0.0742 4.6224 4.6224 6.0276 6.0276 6.1677 6.1677 6.4281 6.4281 6.7447 6.7447 7.1954 7.1954 7.2831 7.2831 7.3872 7.3872 7.4527 7.4527 7.4777 7.4777 7.5868 7.5868 8.1572 8.1572 8.6467 8.6467 8.8992 8.8992 9.6997 9.6997 11.7638 11.7638 12.5099 12.5099 12.8604 12.8604 13.4978 13.4978 k =-0.2154 0.3449 0.4066 ( 3553 PWs) bands (ev): -17.1352 -17.1352 -4.1280 -4.1280 -2.7581 -2.7581 -1.8986 -1.8986 -0.7479 -0.7479 0.0931 0.0931 4.6203 4.6203 6.0136 6.0136 6.1709 6.1709 6.4221 6.4221 6.7537 6.7537 7.2024 7.2024 7.2893 7.2893 7.3921 7.3921 7.4551 7.4551 7.4890 7.4890 7.5895 7.5895 8.1212 8.1212 8.6386 8.6386 8.9202 8.9202 9.6289 9.6289 11.7714 11.7714 12.5129 12.5129 12.9486 12.9486 13.5671 13.5671 k =-0.2084 0.3338 0.3935 ( 3549 PWs) bands (ev): -17.1357 -17.1357 -4.1226 -4.1226 -2.7554 -2.7554 -1.8960 -1.8960 -0.7755 -0.7755 0.1129 0.1129 4.6188 4.6188 6.0017 6.0017 6.1755 6.1755 6.4176 6.4176 6.7628 6.7628 7.2069 7.2069 7.2967 7.2967 7.3976 7.3976 7.4599 7.4599 7.5015 7.5015 7.5926 7.5926 8.0861 8.0861 8.6329 8.6329 8.9424 8.9424 9.5587 9.5587 11.7821 11.7821 12.5046 12.5046 13.0378 13.0378 13.6309 13.6309 k =-0.2015 0.3227 0.3804 ( 3549 PWs) bands (ev): -17.1363 -17.1363 -4.1164 -4.1164 -2.7521 -2.7521 -1.8942 -1.8942 -0.8055 -0.8055 0.1337 0.1337 4.6174 4.6174 5.9922 5.9922 6.1815 6.1815 6.4149 6.4149 6.7721 6.7721 7.2081 7.2081 7.3058 7.3058 7.4041 7.4041 7.4669 7.4669 7.5148 7.5148 7.5961 7.5961 8.0519 8.0519 8.6295 8.6295 8.9661 8.9661 9.4892 9.4892 11.7960 11.7960 12.4844 12.4844 13.1275 13.1275 13.6890 13.6890 k =-0.1945 0.3115 0.3673 ( 3557 PWs) bands (ev): -17.1369 -17.1369 -4.1093 -4.1093 -2.7481 -2.7481 -1.8931 -1.8931 -0.8378 -0.8378 0.1553 0.1553 4.6156 4.6156 5.9858 5.9858 6.1887 6.1887 6.4140 6.4140 6.7814 6.7814 7.2060 7.2060 7.3163 7.3163 7.4120 7.4120 7.4755 7.4755 7.5286 7.5286 7.5999 7.5999 8.0187 8.0187 8.6285 8.6285 8.9911 8.9911 9.4206 9.4206 11.8129 11.8129 12.4520 12.4520 13.2172 13.2172 13.7420 13.7420 k =-0.1876 0.3004 0.3542 ( 3549 PWs) bands (ev): -17.1377 -17.1377 -4.1015 -4.1015 -2.7435 -2.7435 -1.8928 -1.8928 -0.8721 -0.8721 0.1775 0.1775 4.6128 4.6128 5.9829 5.9829 6.1972 6.1972 6.4153 6.4153 6.7910 6.7910 7.2012 7.2012 7.3282 7.3282 7.4217 7.4217 7.4855 7.4855 7.5430 7.5430 7.6044 7.6044 7.9864 7.9864 8.6302 8.6302 9.0175 9.0175 9.3531 9.3531 11.8326 11.8326 12.4075 12.4075 13.3059 13.3059 13.7908 13.7908 k =-0.1806 0.2893 0.3411 ( 3551 PWs) bands (ev): -17.1384 -17.1384 -4.0929 -4.0929 -2.7382 -2.7382 -1.8931 -1.8931 -0.9083 -0.9083 0.2001 0.2001 4.6086 4.6086 5.9838 5.9838 6.2068 6.2068 6.4189 6.4189 6.8006 6.8006 7.1940 7.1940 7.3406 7.3406 7.4331 7.4331 7.4962 7.4962 7.5574 7.5574 7.6095 7.6095 7.9550 7.9550 8.6345 8.6345 9.0453 9.0453 9.2866 9.2866 11.8550 11.8550 12.3518 12.3518 13.3926 13.3926 13.8361 13.8361 k =-0.1737 0.2782 0.3279 ( 3561 PWs) bands (ev): -17.1392 -17.1392 -4.0837 -4.0837 -2.7321 -2.7321 -1.8942 -1.8942 -0.9462 -0.9462 0.2231 0.2231 4.6027 4.6027 5.9888 5.9888 6.2175 6.2175 6.4249 6.4249 6.8103 6.8103 7.1851 7.1851 7.3531 7.3531 7.4461 7.4461 7.5076 7.5076 7.5716 7.5716 7.6156 7.6156 7.9246 7.9246 8.6415 8.6415 9.0742 9.0742 9.2214 9.2214 11.8796 11.8796 12.2861 12.2861 13.4753 13.4753 13.8787 13.8787 k =-0.1667 0.2670 0.3148 ( 3553 PWs) bands (ev): -17.1401 -17.1401 -4.0738 -4.0738 -2.7252 -2.7252 -1.8958 -1.8958 -0.9855 -0.9855 0.2462 0.2462 4.5948 4.5948 5.9980 5.9980 6.2292 6.2292 6.4334 6.4334 6.8201 6.8201 7.1751 7.1751 7.3656 7.3656 7.4607 7.4607 7.5195 7.5195 7.5851 7.5851 7.6232 7.6232 7.8952 7.8952 8.6515 8.6515 9.1033 9.1033 9.1589 9.1589 11.9064 11.9064 12.2120 12.2120 13.5513 13.5513 13.9186 13.9186 k =-0.1598 0.2559 0.3017 ( 3557 PWs) bands (ev): -17.1410 -17.1410 -4.0635 -4.0635 -2.7174 -2.7174 -1.8979 -1.8979 -1.0261 -1.0261 0.2694 0.2694 4.5849 4.5849 6.0113 6.0113 6.2418 6.2418 6.4445 6.4445 6.8299 6.8299 7.1641 7.1641 7.3777 7.3777 7.4762 7.4762 7.5318 7.5318 7.5969 7.5969 7.6329 7.6329 7.8669 7.8669 8.6646 8.6646 9.0901 9.0901 9.1413 9.1413 11.9349 11.9349 12.1311 12.1311 13.6162 13.6162 13.9555 13.9555 k =-0.1528 0.2448 0.2886 ( 3543 PWs) bands (ev): -17.1419 -17.1419 -4.0528 -4.0528 -2.7087 -2.7087 -1.9005 -1.9005 -1.0679 -1.0679 0.2924 0.2924 4.5728 4.5728 6.0286 6.0286 6.2552 6.2552 6.4582 6.4582 6.8398 6.8398 7.1526 7.1526 7.3895 7.3895 7.4926 7.4926 7.5445 7.5445 7.6067 7.6067 7.6451 7.6451 7.8399 7.8399 8.6809 8.6809 9.0304 9.0304 9.1729 9.1729 11.9644 11.9644 12.0454 12.0454 13.6634 13.6634 13.9879 13.9879 k =-0.1459 0.2337 0.2755 ( 3539 PWs) bands (ev): -17.1429 -17.1429 -4.0417 -4.0417 -2.6990 -2.6990 -1.9036 -1.9036 -1.1106 -1.1106 0.3152 0.3152 4.5588 4.5588 6.0495 6.0495 6.2694 6.2694 6.4745 6.4745 6.8496 6.8496 7.1408 7.1408 7.4010 7.4010 7.5089 7.5089 7.5576 7.5576 7.6145 7.6145 7.6595 7.6595 7.8145 7.8145 8.7005 8.7005 8.9707 8.9707 9.2074 9.2074 11.9516 11.9516 11.9991 11.9991 13.6839 13.6839 14.0133 14.0133 k =-0.1389 0.2225 0.2623 ( 3531 PWs) bands (ev): -17.1439 -17.1439 -4.0303 -4.0303 -2.6882 -2.6882 -1.9070 -1.9070 -1.1541 -1.1541 0.3376 0.3376 4.5430 4.5430 6.0736 6.0736 6.2842 6.2842 6.4933 6.4933 6.8593 6.8593 7.1286 7.1286 7.4122 7.4122 7.5248 7.5248 7.5710 7.5710 7.6207 7.6207 7.6755 7.6755 7.7911 7.7911 8.7233 8.7233 8.9125 8.9125 9.2434 9.2434 11.8603 11.8603 12.0292 12.0292 13.6685 13.6685 14.0281 14.0281 k =-0.1320 0.2114 0.2492 ( 3529 PWs) bands (ev): -17.1449 -17.1449 -4.0189 -4.0189 -2.6764 -2.6764 -1.9107 -1.9107 -1.1981 -1.1981 0.3594 0.3594 4.5256 4.5256 6.1004 6.1004 6.2995 6.2995 6.5144 6.5144 6.8689 6.8689 7.1163 7.1163 7.4232 7.4232 7.5395 7.5395 7.5846 7.5846 7.6252 7.6252 7.6926 7.6926 7.7704 7.7704 8.7484 8.7484 8.8575 8.8575 9.2805 9.2805 11.7663 11.7663 12.0606 12.0606 13.6134 13.6134 14.0277 14.0277 k =-0.1251 0.2003 0.2361 ( 3529 PWs) bands (ev): -17.1459 -17.1459 -4.0074 -4.0074 -2.6635 -2.6635 -1.9147 -1.9147 -1.2426 -1.2426 0.3807 0.3807 4.5069 4.5069 6.1294 6.1294 6.3151 6.3151 6.5379 6.5379 6.8784 6.8784 7.1039 7.1039 7.4341 7.4341 7.5525 7.5525 7.5981 7.5981 7.6280 7.6280 7.7105 7.7105 7.7539 7.7539 8.7650 8.7650 8.8164 8.8164 9.3187 9.3187 11.6715 11.6715 12.0910 12.0910 13.5245 13.5245 14.0079 14.0079 k =-0.1181 0.1892 0.2230 ( 3521 PWs) bands (ev): -17.1469 -17.1469 -3.9959 -3.9959 -2.6494 -2.6494 -1.9189 -1.9189 -1.2874 -1.2874 0.4012 0.4012 4.4873 4.4873 6.1599 6.1599 6.3311 6.3311 6.5634 6.5634 6.8876 6.8876 7.0919 7.0919 7.4448 7.4448 7.5629 7.5629 7.6105 7.6105 7.6290 7.6290 7.7286 7.7286 7.7435 7.7435 8.7327 8.7327 8.8300 8.8300 9.3578 9.3578 11.5769 11.5769 12.1192 12.1192 13.4135 13.4135 13.9660 13.9660 k =-0.1112 0.1780 0.2099 ( 3521 PWs) bands (ev): -17.1478 -17.1478 -3.9846 -3.9846 -2.6341 -2.6341 -1.9233 -1.9233 -1.3323 -1.3323 0.4209 0.4209 4.4671 4.4671 6.1915 6.1915 6.3472 6.3472 6.5907 6.5907 6.8965 6.8965 7.0800 7.0800 7.4554 7.4554 7.5692 7.5692 7.6194 7.6194 7.6305 7.6305 7.7368 7.7368 7.7506 7.7506 8.6827 8.6827 8.8672 8.8672 9.3975 9.3975 11.4832 11.4832 12.1435 12.1435 13.2924 13.2924 13.9016 13.9016 k =-0.1042 0.1669 0.1968 ( 3517 PWs) bands (ev): -17.1488 -17.1488 -3.9735 -3.9735 -2.6176 -2.6176 -1.9278 -1.9278 -1.3772 -1.3772 0.4397 0.4397 4.4465 4.4465 6.2236 6.2236 6.3634 6.3634 6.6197 6.6197 6.9050 6.9050 7.0686 7.0686 7.4659 7.4659 7.5689 7.5689 7.6226 7.6226 7.6373 7.6373 7.7401 7.7401 7.7704 7.7704 8.6319 8.6319 8.9113 8.9113 9.4377 9.4377 11.3907 11.3907 12.1615 12.1615 13.1707 13.1707 13.8175 13.8175 k =-0.0973 0.1558 0.1836 ( 3511 PWs) bands (ev): -17.1498 -17.1498 -3.9628 -3.9628 -2.6000 -2.6000 -1.9324 -1.9324 -1.4218 -1.4218 0.4575 0.4575 4.4259 4.4259 6.2557 6.2557 6.3795 6.3795 6.6499 6.6499 6.9129 6.9129 7.0579 7.0579 7.4761 7.4761 7.5608 7.5608 7.6261 7.6261 7.6455 7.6455 7.7482 7.7482 7.7916 7.7916 8.5819 8.5819 8.9606 8.9606 9.4780 9.4780 11.2999 11.2999 12.1698 12.1698 13.0564 13.0564 13.7186 13.7186 k =-0.0903 0.1446 0.1705 ( 3503 PWs) bands (ev): -17.1507 -17.1507 -3.9524 -3.9524 -2.5811 -2.5811 -1.9371 -1.9371 -1.4660 -1.4660 0.4743 0.4743 4.4055 4.4055 6.2872 6.2872 6.3955 6.3955 6.6810 6.6810 6.9200 6.9200 7.0480 7.0480 7.4859 7.4859 7.5473 7.5473 7.6316 7.6316 7.6531 7.6531 7.7599 7.7599 7.8139 7.8139 8.5333 8.5333 9.0146 9.0146 9.5183 9.5183 11.2108 11.2108 12.1642 12.1642 12.9570 12.9570 13.6097 13.6097 k =-0.0834 0.1335 0.1574 ( 3515 PWs) bands (ev): -17.1515 -17.1515 -3.9426 -3.9426 -2.5612 -2.5612 -1.9419 -1.9419 -1.5096 -1.5096 0.4900 0.4900 4.3857 4.3857 6.3178 6.3178 6.4112 6.4112 6.7125 6.7125 6.9262 6.9262 7.0392 7.0392 7.4944 7.4944 7.5317 7.5317 7.6376 7.6376 7.6601 7.6601 7.7739 7.7739 7.8369 7.8369 8.4860 8.4860 9.0732 9.0732 9.5582 9.5582 11.1238 11.1238 12.1402 12.1402 12.8785 12.8785 13.4954 13.4954 k =-0.0764 0.1224 0.1443 ( 3507 PWs) bands (ev): -17.1524 -17.1524 -3.9333 -3.9333 -2.5402 -2.5402 -1.9467 -1.9467 -1.5523 -1.5523 0.5046 0.5046 4.3667 4.3667 6.3469 6.3469 6.4266 6.4266 6.7441 6.7441 6.9310 6.9310 7.0322 7.0322 7.4969 7.4969 7.5204 7.5204 7.6432 7.6432 7.6670 7.6670 7.7895 7.7895 7.8606 7.8606 8.4403 8.4403 9.1359 9.1359 9.5974 9.5974 11.0388 11.0388 12.0959 12.0959 12.8244 12.8244 13.3794 13.3794 k =-0.0695 0.1113 0.1312 ( 3513 PWs) bands (ev): -17.1531 -17.1531 -3.9247 -3.9247 -2.5183 -2.5183 -1.9517 -1.9517 -1.5939 -1.5939 0.5179 0.5179 4.3486 4.3486 6.3743 6.3743 6.4415 6.4415 6.7751 6.7751 6.9342 6.9342 7.0273 7.0273 7.4847 7.4847 7.5227 7.5227 7.6477 7.6477 7.6737 7.6737 7.8061 7.8061 7.8847 7.8847 8.3961 8.3961 9.2026 9.2026 9.6355 9.6355 10.9557 10.9557 12.0334 12.0334 12.7935 12.7935 13.2645 13.2645 k =-0.0625 0.1001 0.1181 ( 3513 PWs) bands (ev): -17.1539 -17.1539 -3.9167 -3.9167 -2.4957 -2.4957 -1.9569 -1.9569 -1.6340 -1.6340 0.5301 0.5301 4.3317 4.3317 6.3996 6.3996 6.4558 6.4558 6.8049 6.8049 6.9354 6.9354 7.0252 7.0252 7.4666 7.4666 7.5304 7.5304 7.6512 7.6512 7.6803 7.6803 7.8236 7.8236 7.9088 7.9088 8.3534 8.3534 9.2726 9.2726 9.6721 9.6721 10.8745 10.8745 11.9585 11.9585 12.7807 12.7807 13.1535 13.1535 k =-0.0556 0.0890 0.1049 ( 3523 PWs) bands (ev): -17.1545 -17.1545 -3.9095 -3.9095 -2.4726 -2.4726 -1.9622 -1.9622 -1.6722 -1.6722 0.5410 0.5410 4.3161 4.3161 6.4225 6.4225 6.4695 6.4695 6.8329 6.8329 6.9346 6.9346 7.0260 7.0260 7.4475 7.4475 7.5389 7.5389 7.6535 7.6535 7.6867 7.6867 7.8419 7.8419 7.9326 7.9326 8.3124 8.3124 9.3453 9.3453 9.7070 9.7070 10.7950 10.7950 11.8778 11.8778 12.7795 12.7795 13.0489 13.0489 k =-0.0486 0.0779 0.0918 ( 3527 PWs) bands (ev): -17.1551 -17.1551 -3.9030 -3.9030 -2.4492 -2.4492 -1.9680 -1.9680 -1.7080 -1.7080 0.5507 0.5507 4.3021 4.3021 6.4428 6.4428 6.4825 6.4825 6.8583 6.8583 6.9323 6.9323 7.0299 7.0299 7.4284 7.4284 7.5471 7.5471 7.6550 7.6550 7.6926 7.6926 7.8611 7.8611 7.9555 7.9555 8.2730 8.2730 9.4199 9.4199 9.7396 9.7396 10.7172 10.7172 11.7971 11.7971 12.7838 12.7838 12.9536 12.9536 k =-0.0417 0.0668 0.0787 ( 3541 PWs) bands (ev): -17.1557 -17.1557 -3.8973 -3.8973 -2.4261 -2.4261 -1.9742 -1.9742 -1.7408 -1.7408 0.5590 0.5590 4.2896 4.2896 6.4602 6.4602 6.4946 6.4946 6.8804 6.8804 6.9289 6.9289 7.0364 7.0364 7.4098 7.4098 7.5549 7.5549 7.6557 7.6557 7.6980 7.6980 7.8811 7.8811 7.9770 7.9770 8.2353 8.2353 9.4951 9.4951 9.7700 9.7700 10.6411 10.6411 11.7207 11.7207 12.7840 12.7840 12.8756 12.8756 k =-0.0347 0.0556 0.0656 ( 3539 PWs) bands (ev): -17.1561 -17.1561 -3.8925 -3.8925 -2.4038 -2.4038 -1.9810 -1.9810 -1.7699 -1.7699 0.5662 0.5662 4.2789 4.2789 6.4748 6.4748 6.5057 6.5057 6.8983 6.8983 6.9257 6.9257 7.0451 7.0451 7.3924 7.3924 7.5620 7.5620 7.6559 7.6559 7.7028 7.7028 7.9021 7.9021 7.9965 7.9965 8.1993 8.1993 9.5694 9.5694 9.7980 9.7980 10.5669 10.5669 11.6517 11.6517 12.7533 12.7533 12.8403 12.8403 k =-0.0278 0.0445 0.0525 ( 3543 PWs) bands (ev): -17.1565 -17.1565 -3.8885 -3.8885 -2.3831 -2.3831 -1.9882 -1.9882 -1.7946 -1.7946 0.5720 0.5720 4.2700 4.2700 6.4865 6.4865 6.5154 6.5154 6.9098 6.9098 6.9250 6.9250 7.0550 7.0550 7.3764 7.3764 7.5681 7.5681 7.6556 7.6556 7.7068 7.7068 7.9240 7.9240 8.0133 8.0133 8.1654 8.1654 9.6398 9.6398 9.8242 9.8242 10.4956 10.4956 11.5924 11.5924 12.6984 12.6984 12.8410 12.8410 k =-0.0208 0.0334 0.0394 ( 3539 PWs) bands (ev): -17.1568 -17.1568 -3.8853 -3.8853 -2.3650 -2.3650 -1.9955 -1.9955 -1.8142 -1.8142 0.5765 0.5765 4.2630 4.2630 6.4955 6.4955 6.5235 6.5235 6.9123 6.9123 6.9300 6.9300 7.0650 7.0650 7.3626 7.3626 7.5733 7.5733 7.6551 7.6551 7.7100 7.7100 7.9466 7.9466 8.0265 8.0265 8.1339 8.1339 9.7019 9.7019 9.8499 9.8499 10.4289 10.4289 11.5446 11.5446 12.6487 12.6487 12.8481 12.8481 k =-0.0139 0.0223 0.0262 ( 3533 PWs) bands (ev): -17.1570 -17.1570 -3.8831 -3.8831 -2.3506 -2.3506 -2.0020 -2.0020 -1.8283 -1.8283 0.5798 0.5798 4.2580 4.2580 6.5018 6.5018 6.5294 6.5294 6.9110 6.9110 6.9360 6.9360 7.0737 7.0737 7.3519 7.3519 7.5771 7.5771 7.6546 7.6546 7.7124 7.7124 7.9694 7.9694 8.0350 8.0350 8.1060 8.1060 9.7493 9.7493 9.8766 9.8766 10.3709 10.3709 11.5095 11.5095 12.6113 12.6113 12.8549 12.8549 k =-0.0069 0.0111 0.0131 ( 3531 PWs) bands (ev): -17.1571 -17.1571 -3.8818 -3.8818 -2.3413 -2.3413 -2.0067 -2.0067 -1.8367 -1.8367 0.5817 0.5817 4.2549 4.2549 6.5055 6.5055 6.5331 6.5331 6.9098 6.9098 6.9398 6.9398 7.0797 7.0797 7.3449 7.3449 7.5795 7.5795 7.6542 7.6542 7.7138 7.7138 7.9909 7.9909 8.0363 8.0363 8.0855 8.0855 9.7771 9.7771 9.9010 9.9010 10.3287 10.3287 11.4881 11.4881 12.5884 12.5884 12.8593 12.8593 k = 0.0000 0.0000 0.0000 ( 3533 PWs) bands (ev): -17.1572 -17.1572 -3.8813 -3.8813 -2.3380 -2.3380 -2.0083 -2.0083 -1.8395 -1.8395 0.5824 0.5824 4.2539 4.2539 6.5067 6.5067 6.5344 6.5344 6.9093 6.9093 6.9411 6.9411 7.0818 7.0818 7.3425 7.3425 7.5803 7.5803 7.6540 7.6540 7.7142 7.7142 8.0027 8.0027 8.0327 8.0327 8.0781 8.0781 9.7858 9.7858 9.9116 9.9116 10.3127 10.3127 11.4809 11.4809 12.5807 12.5807 12.8609 12.8609 k = 0.0000 0.0000 0.0000 ( 3533 PWs) bands (ev): -17.1572 -17.1572 -3.8813 -3.8813 -2.3380 -2.3380 -2.0083 -2.0083 -1.8395 -1.8395 0.5824 0.5824 4.2539 4.2539 6.5067 6.5067 6.5344 6.5344 6.9093 6.9093 6.9411 6.9411 7.0818 7.0818 7.3425 7.3425 7.5803 7.5803 7.6540 7.6540 7.7142 7.7142 8.0027 8.0027 8.0327 8.0327 8.0781 8.0781 9.7858 9.7858 9.9116 9.9116 10.3127 10.3127 11.4809 11.4809 12.5807 12.5807 12.8609 12.8609 k = 0.0156 0.0098-0.0000 ( 3533 PWs) bands (ev): -17.1571 -17.1571 -3.8816 -3.8816 -2.3392 -2.3392 -2.0063 -2.0063 -1.8395 -1.8395 0.5797 0.5797 4.2589 4.2589 6.5067 6.5067 6.5343 6.5343 6.9093 6.9093 6.9405 6.9405 7.0812 7.0812 7.3408 7.3408 7.5796 7.5796 7.6555 7.6555 7.7142 7.7142 8.0030 8.0030 8.0327 8.0327 8.0787 8.0787 9.7885 9.7885 9.9142 9.9142 10.3099 10.3099 11.4873 11.4873 12.5538 12.5538 12.8842 12.8842 k = 0.0312 0.0195-0.0000 ( 3521 PWs) bands (ev): -17.1571 -17.1571 -3.8826 -3.8826 -2.3425 -2.3425 -2.0002 -2.0002 -1.8396 -1.8396 0.5720 0.5720 4.2736 4.2736 6.5067 6.5067 6.5340 6.5340 6.9092 6.9092 6.9386 6.9386 7.0795 7.0795 7.3358 7.3358 7.5774 7.5774 7.6599 7.6599 7.7142 7.7142 8.0041 8.0041 8.0327 8.0327 8.0803 8.0803 9.7964 9.7964 9.9219 9.9219 10.3017 10.3017 11.5064 11.5064 12.4900 12.4900 12.9376 12.9376 k = 0.0469 0.0293-0.0000 ( 3521 PWs) bands (ev): -17.1571 -17.1571 -3.8842 -3.8842 -2.3478 -2.3478 -1.9905 -1.9905 -1.8398 -1.8398 0.5593 0.5593 4.2979 4.2979 6.5066 6.5066 6.5334 6.5334 6.9090 6.9090 6.9355 6.9355 7.0766 7.0766 7.3275 7.3275 7.5738 7.5738 7.6669 7.6669 7.7143 7.7143 8.0059 8.0059 8.0327 8.0327 8.0831 8.0831 9.8096 9.8096 9.9346 9.9346 10.2886 10.2886 11.5375 11.5375 12.4097 12.4097 13.0008 13.0008 k = 0.0625 0.0390-0.0000 ( 3529 PWs) bands (ev): -17.1570 -17.1570 -3.8864 -3.8864 -2.3545 -2.3545 -1.9776 -1.9776 -1.8400 -1.8400 0.5419 0.5419 4.3312 4.3312 6.5065 6.5065 6.5326 6.5326 6.9088 6.9088 6.9311 6.9311 7.0726 7.0726 7.3163 7.3163 7.5688 7.5688 7.6764 7.6764 7.7144 7.7144 8.0085 8.0085 8.0325 8.0325 8.0869 8.0869 9.8279 9.8279 9.9523 9.9523 10.2715 10.2715 11.5799 11.5799 12.3220 12.3220 13.0651 13.0651 k = 0.0781 0.0488-0.0000 ( 3529 PWs) bands (ev): -17.1569 -17.1569 -3.8892 -3.8892 -2.3624 -2.3624 -1.9621 -1.9621 -1.8403 -1.8403 0.5204 0.5204 4.3730 4.3730 6.5064 6.5064 6.5317 6.5317 6.9084 6.9084 6.9255 6.9255 7.0676 7.0676 7.3026 7.3026 7.5625 7.5625 7.6885 7.6885 7.7144 7.7144 8.0117 8.0117 8.0325 8.0325 8.0918 8.0918 9.8512 9.8512 9.9748 9.9748 10.2513 10.2513 11.6325 11.6325 12.2308 12.2308 13.1273 13.1273 k = 0.0938 0.0585-0.0000 ( 3529 PWs) bands (ev): -17.1569 -17.1569 -3.8925 -3.8925 -2.3708 -2.3708 -1.9445 -1.9445 -1.8406 -1.8406 0.4953 0.4953 4.4227 4.4227 6.5063 6.5063 6.5305 6.5305 6.9079 6.9079 6.9188 6.9188 7.0617 7.0617 7.2866 7.2866 7.5549 7.5549 7.7030 7.7030 7.7145 7.7145 8.0156 8.0156 8.0326 8.0326 8.0976 8.0976 9.8794 9.8794 10.0018 10.0018 10.2289 10.2289 11.6944 11.6944 12.1381 12.1381 13.1861 13.1861 k = 0.1094 0.0683-0.0000 ( 3529 PWs) bands (ev): -17.1568 -17.1568 -3.8963 -3.8963 -2.3795 -2.3795 -1.9253 -1.9253 -1.8410 -1.8410 0.4671 0.4671 4.4793 4.4793 6.5062 6.5062 6.5292 6.5292 6.9072 6.9072 6.9111 6.9111 7.0551 7.0551 7.2686 7.2686 7.5463 7.5463 7.7146 7.7146 7.7200 7.7200 8.0202 8.0202 8.0329 8.0329 8.1045 8.1045 9.9122 9.9122 10.0330 10.0330 10.2055 10.2055 11.7646 11.7646 12.0451 12.0451 13.2410 13.2410 k = 0.1250 0.0780-0.0000 ( 3521 PWs) bands (ev): -17.1566 -17.1566 -3.9005 -3.9005 -2.3882 -2.3882 -1.9050 -1.9050 -1.8414 -1.8414 0.4365 0.4365 4.5419 4.5419 6.5063 6.5063 6.5278 6.5278 6.9024 6.9024 6.9063 6.9063 7.0478 7.0478 7.2492 7.2492 7.5366 7.5366 7.7148 7.7148 7.7394 7.7394 8.0250 8.0250 8.0338 8.0338 8.1123 8.1123 9.9495 9.9495 10.0676 10.0676 10.1824 10.1824 11.8423 11.8423 11.9529 11.9529 13.2920 13.2920 k = 0.1406 0.0878-0.0000 ( 3529 PWs) bands (ev): -17.1565 -17.1565 -3.9052 -3.9052 -2.3966 -2.3966 -1.8840 -1.8840 -1.8419 -1.8419 0.4040 0.4040 4.6096 4.6096 6.5063 6.5063 6.5263 6.5263 6.8927 6.8927 6.9051 6.9051 7.0400 7.0400 7.2285 7.2285 7.5259 7.5259 7.7149 7.7149 7.7614 7.7614 8.0287 8.0287 8.0367 8.0367 8.1209 8.1209 9.9909 9.9909 10.1015 10.1015 10.1639 10.1639 11.8620 11.8620 11.9269 11.9269 13.3392 13.3392 k = 0.1562 0.0976-0.0000 ( 3525 PWs) bands (ev): -17.1564 -17.1564 -3.9102 -3.9102 -2.4047 -2.4047 -1.8627 -1.8627 -1.8424 -1.8424 0.3704 0.3704 4.6813 4.6813 6.5063 6.5063 6.5246 6.5246 6.8823 6.8823 6.9035 6.9035 7.0320 7.0320 7.2069 7.2069 7.5144 7.5144 7.7150 7.7150 7.7861 7.7861 8.0304 8.0304 8.0427 8.0427 8.1304 8.1304 10.0363 10.0363 10.1125 10.1125 10.1725 10.1725 11.7730 11.7730 12.0177 12.0177 13.3828 13.3828 k = 0.1719 0.1073-0.0000 ( 3529 PWs) bands (ev): -17.1562 -17.1562 -3.9155 -3.9155 -2.4121 -2.4121 -1.8429 -1.8429 -1.8414 -1.8414 0.3361 0.3361 4.7560 4.7560 6.5065 6.5065 6.5229 6.5229 6.8711 6.8711 6.9015 6.9015 7.0239 7.0239 7.1848 7.1848 7.5023 7.5023 7.7151 7.7151 7.8136 7.8136 8.0314 8.0314 8.0507 8.0507 8.1405 8.1405 10.0853 10.0853 10.0958 10.0958 10.2130 10.2130 11.6864 11.6864 12.1143 12.1143 13.4234 13.4234 k = 0.1875 0.1171-0.0000 ( 3529 PWs) bands (ev): -17.1561 -17.1561 -3.9210 -3.9210 -2.4190 -2.4190 -1.8435 -1.8435 -1.8205 -1.8205 0.3018 0.3018 4.8325 4.8325 6.5068 6.5068 6.5211 6.5211 6.8594 6.8594 6.8989 6.8989 7.0160 7.0160 7.1626 7.1626 7.4896 7.4896 7.7153 7.7153 7.8438 7.8438 8.0324 8.0324 8.0602 8.0602 8.1513 8.1513 10.0743 10.0743 10.1376 10.1376 10.2627 10.2627 11.6025 11.6025 12.2162 12.2162 13.4610 13.4610 k = 0.2031 0.1268-0.0000 ( 3525 PWs) bands (ev): -17.1559 -17.1559 -3.9266 -3.9266 -2.4251 -2.4251 -1.8441 -1.8441 -1.8002 -1.8002 0.2680 0.2680 4.9096 4.9096 6.5072 6.5072 6.5194 6.5194 6.8471 6.8471 6.8957 6.8957 7.0084 7.0084 7.1407 7.1407 7.4765 7.4765 7.7154 7.7154 7.8766 7.8766 8.0339 8.0339 8.0715 8.0715 8.1627 8.1627 10.0525 10.0525 10.1930 10.1930 10.3167 10.3167 11.5214 11.5214 12.3230 12.3230 13.4962 13.4962 k = 0.2188 0.1366-0.0000 ( 3505 PWs) bands (ev): -17.1557 -17.1557 -3.9324 -3.9324 -2.4305 -2.4305 -1.8447 -1.8447 -1.7808 -1.7808 0.2351 0.2351 4.9862 4.9862 6.5080 6.5080 6.5178 6.5178 6.8344 6.8344 6.8918 6.8918 7.0013 7.0013 7.1196 7.1196 7.4632 7.4632 7.7156 7.7156 7.9111 7.9111 8.0365 8.0365 8.0853 8.0853 8.1745 8.1745 10.0314 10.0314 10.2512 10.2512 10.3741 10.3741 11.4433 11.4433 12.4346 12.4346 13.5289 13.5289 k = 0.2344 0.1463-0.0000 ( 3509 PWs) bands (ev): -17.1556 -17.1556 -3.9381 -3.9381 -2.4352 -2.4352 -1.8453 -1.8453 -1.7625 -1.7625 0.2036 0.2036 5.0612 5.0612 6.5086 6.5086 6.5160 6.5160 6.8214 6.8214 6.8871 6.8871 6.9950 6.9950 7.0994 7.0994 7.4496 7.4496 7.7158 7.7158 7.9450 7.9450 8.0410 8.0410 8.1034 8.1034 8.1867 8.1867 10.0113 10.0113 10.3115 10.3115 10.4340 10.4340 11.3682 11.3682 12.5505 12.5505 13.5590 13.5590 k = 0.2500 0.1561-0.0000 ( 3521 PWs) bands (ev): -17.1554 -17.1554 -3.9439 -3.9439 -2.4392 -2.4392 -1.8459 -1.8459 -1.7455 -1.7455 0.1737 0.1737 5.1333 5.1333 6.5095 6.5095 6.5143 6.5143 6.8082 6.8082 6.8816 6.8816 6.9894 6.9894 7.0808 7.0808 7.4359 7.4359 7.7159 7.7159 7.9738 7.9738 8.0491 8.0491 8.1290 8.1290 8.1991 8.1991 9.9924 9.9924 10.3738 10.3738 10.4962 10.4962 11.2961 11.2961 12.6705 12.6705 13.5852 13.5852 k = 0.2656 0.1659-0.0000 ( 3513 PWs) bands (ev): -17.1552 -17.1552 -3.9496 -3.9496 -2.4424 -2.4424 -1.8466 -1.8466 -1.7299 -1.7299 0.1458 0.1458 5.2016 5.2016 6.5106 6.5106 6.5128 6.5128 6.7949 6.7949 6.8755 6.8755 6.9847 6.9847 7.0640 7.0640 7.4225 7.4225 7.7161 7.7161 7.9932 7.9932 8.0614 8.0614 8.1664 8.1664 8.2116 8.2116 9.9747 9.9747 10.4375 10.4375 10.5602 10.5602 11.2269 11.2269 12.7945 12.7945 13.5985 13.5985 k = 0.2812 0.1756-0.0000 ( 3512 PWs) bands (ev): -17.1551 -17.1551 -3.9552 -3.9552 -2.4450 -2.4450 -1.8472 -1.8472 -1.7160 -1.7160 0.1201 0.1201 5.2651 5.2651 6.5110 6.5110 6.5122 6.5122 6.7815 6.7815 6.8687 6.8687 6.9808 6.9808 7.0495 7.0495 7.4093 7.4093 7.7164 7.7164 8.0034 8.0034 8.0756 8.0756 8.2180 8.2180 8.2240 8.2240 9.9582 9.9582 10.5022 10.5022 10.6255 10.6255 11.1604 11.1604 12.9223 12.9223 13.5199 13.5199 k = 0.2969 0.1854-0.0000 ( 3516 PWs) bands (ev): -17.1549 -17.1549 -3.9605 -3.9605 -2.4470 -2.4470 -1.8478 -1.8478 -1.7037 -1.7037 0.0968 0.0968 5.3231 5.3231 6.5098 6.5098 6.5137 6.5137 6.7682 6.7682 6.8615 6.8615 6.9776 6.9776 7.0372 7.0372 7.3963 7.3963 7.7165 7.7165 8.0086 8.0086 8.0891 8.0891 8.2363 8.2363 8.2827 8.2827 9.9431 9.9431 10.5672 10.5672 10.6915 10.6915 11.0961 11.0961 13.0536 13.0536 13.3424 13.3424 k = 0.3125 0.1951-0.0000 ( 3528 PWs) bands (ev): -17.1547 -17.1547 -3.9657 -3.9657 -2.4484 -2.4484 -1.8484 -1.8484 -1.6930 -1.6930 0.0758 0.0758 5.3750 5.3750 6.5085 6.5085 6.5156 6.5156 6.7550 6.7550 6.8539 6.8539 6.9750 6.9750 7.0273 7.0273 7.3840 7.3840 7.7165 7.7165 8.0114 8.0114 8.1012 8.1012 8.2483 8.2483 8.3586 8.3586 9.9292 9.9292 10.6320 10.6320 10.7578 10.7578 11.0338 11.0338 13.1528 13.1528 13.1882 13.1882 k = 0.3281 0.2049-0.0000 ( 3528 PWs) bands (ev): -17.1546 -17.1546 -3.9706 -3.9706 -2.4494 -2.4494 -1.8490 -1.8490 -1.6840 -1.6840 0.0573 0.0573 5.4205 5.4205 6.5074 6.5074 6.5178 6.5178 6.7421 6.7421 6.8463 6.8463 6.9730 6.9730 7.0199 7.0199 7.3722 7.3722 7.7167 7.7167 8.0131 8.0131 8.1122 8.1122 8.2598 8.2598 8.4444 8.4444 9.9165 9.9165 10.6953 10.6953 10.8236 10.8236 10.9733 10.9733 12.9638 12.9638 13.3259 13.3259 k = 0.3438 0.2146-0.0000 ( 3528 PWs) bands (ev): -17.1544 -17.1544 -3.9752 -3.9752 -2.4498 -2.4498 -1.8495 -1.8495 -1.6766 -1.6766 0.0413 0.0413 5.4595 5.4595 6.5065 6.5065 6.5203 6.5203 6.7294 6.7294 6.8388 6.8388 6.9715 6.9715 7.0147 7.0147 7.3611 7.3611 7.7168 7.7168 8.0141 8.0141 8.1222 8.1222 8.2709 8.2709 8.5393 8.5393 9.9050 9.9050 10.7547 10.7547 10.8883 10.8883 10.9154 10.9154 12.7789 12.7789 13.4665 13.4665 k = 0.3594 0.2244-0.0000 ( 3536 PWs) bands (ev): -17.1543 -17.1543 -3.9794 -3.9794 -2.4500 -2.4500 -1.8500 -1.8500 -1.6707 -1.6707 0.0275 0.0275 5.4922 5.4922 6.5055 6.5055 6.5229 6.5229 6.7173 6.7173 6.8316 6.8316 6.9703 6.9703 7.0116 7.0116 7.3507 7.3507 7.7169 7.7169 8.0147 8.0147 8.1313 8.1313 8.2813 8.2813 8.6424 8.6424 9.8948 9.8948 10.7953 10.7953 10.8731 10.8731 10.9511 10.9511 12.6008 12.6008 13.6094 13.6094 k = 0.3750 0.2341-0.0000 ( 3540 PWs) bands (ev): -17.1542 -17.1542 -3.9833 -3.9833 -2.4498 -2.4498 -1.8505 -1.8505 -1.6660 -1.6660 0.0158 0.0158 5.5191 5.5191 6.5048 6.5048 6.5259 6.5259 6.7057 6.7057 6.8248 6.8248 6.9694 6.9694 7.0099 7.0099 7.3413 7.3413 7.7170 7.7170 8.0151 8.0151 8.1396 8.1396 8.2910 8.2910 8.7529 8.7529 9.8857 9.8857 10.7649 10.7649 10.8966 10.8966 11.0113 11.0113 12.4321 12.4321 13.7542 13.7542 k = 0.3906 0.2439-0.0000 ( 3548 PWs) bands (ev): -17.1541 -17.1541 -3.9868 -3.9868 -2.4494 -2.4494 -1.8509 -1.8509 -1.6626 -1.6626 0.0062 0.0062 5.5405 5.5405 6.5041 6.5041 6.5289 6.5289 6.6947 6.6947 6.8185 6.8185 6.9687 6.9687 7.0097 7.0097 7.3328 7.3328 7.7171 7.7171 8.0154 8.0154 8.1470 8.1470 8.2999 8.2999 8.8698 8.8698 9.8778 9.8778 10.7016 10.7016 10.9456 10.9456 11.0677 11.0677 12.2753 12.2753 13.8156 13.8156 k = 0.4062 0.2537-0.0000 ( 3548 PWs) bands (ev): -17.1539 -17.1539 -3.9899 -3.9899 -2.4489 -2.4489 -1.8513 -1.8513 -1.6601 -1.6601 -0.0016 -0.0016 5.5573 5.5573 6.5036 6.5036 6.5322 6.5322 6.6845 6.6845 6.8128 6.8128 6.9682 6.9682 7.0105 7.0105 7.3253 7.3253 7.7172 7.7172 8.0156 8.0156 8.1536 8.1536 8.3077 8.3077 8.9917 8.9917 9.8709 9.8709 10.6291 10.6291 10.9939 10.9939 11.1196 11.1196 12.1334 12.1334 13.8320 13.8320 k = 0.4219 0.2634-0.0000 ( 3540 PWs) bands (ev): -17.1539 -17.1539 -3.9925 -3.9925 -2.4483 -2.4483 -1.8516 -1.8516 -1.6584 -1.6584 -0.0078 -0.0078 5.5702 5.5702 6.5033 6.5033 6.5356 6.5356 6.6753 6.6753 6.8078 6.8078 6.9679 6.9679 7.0117 7.0117 7.3188 7.3188 7.7173 7.7173 8.0158 8.0158 8.1592 8.1592 8.3145 8.3145 9.1169 9.1169 9.8652 9.8652 10.5495 10.5495 11.0376 11.0376 11.1659 11.1659 12.0093 12.0093 13.8463 13.8463 k = 0.4375 0.2732-0.0000 ( 3544 PWs) bands (ev): -17.1538 -17.1538 -3.9947 -3.9947 -2.4478 -2.4478 -1.8519 -1.8519 -1.6573 -1.6573 -0.0126 -0.0126 5.5796 5.5796 6.5029 6.5029 6.5388 6.5388 6.6672 6.6672 6.8037 6.8037 6.9676 6.9676 7.0132 7.0132 7.3135 7.3135 7.7171 7.7171 8.0159 8.0159 8.1639 8.1639 8.3202 8.3202 9.2425 9.2425 9.8606 9.8606 10.4634 10.4634 11.0752 11.0752 11.2055 11.2055 11.9053 11.9053 13.8583 13.8584 k = 0.4531 0.2829-0.0000 ( 3544 PWs) bands (ev): -17.1537 -17.1537 -3.9964 -3.9964 -2.4473 -2.4473 -1.8521 -1.8521 -1.6566 -1.6566 -0.0161 -0.0161 5.5863 5.5863 6.5027 6.5027 6.5417 6.5417 6.6605 6.6605 6.8004 6.8004 6.9675 6.9675 7.0146 7.0146 7.3093 7.3093 7.7172 7.7172 8.0159 8.0159 8.1676 8.1676 8.3247 8.3247 9.3641 9.3641 9.8569 9.8569 10.3737 10.3737 11.1056 11.1056 11.2376 11.2376 11.8234 11.8234 13.8680 13.8680 k = 0.4688 0.2927-0.0000 ( 3536 PWs) bands (ev): -17.1537 -17.1537 -3.9976 -3.9976 -2.4469 -2.4469 -1.8522 -1.8522 -1.6562 -1.6562 -0.0185 -0.0185 5.5907 5.5907 6.5026 6.5026 6.5440 6.5440 6.6555 6.6555 6.7980 6.7980 6.9674 6.9674 7.0158 7.0158 7.3065 7.3065 7.7172 7.7172 8.0160 8.0160 8.1703 8.1703 8.3280 8.3280 9.4739 9.4739 9.8544 9.8544 10.2870 10.2870 11.1280 11.1280 11.2611 11.2611 11.7647 11.7647 13.8750 13.8750 k = 0.4844 0.3024-0.0000 ( 3536 PWs) bands (ev): -17.1537 -17.1537 -3.9984 -3.9984 -2.4466 -2.4466 -1.8523 -1.8523 -1.6561 -1.6561 -0.0199 -0.0199 5.5932 5.5932 6.5025 6.5025 6.5455 6.5455 6.6523 6.6523 6.7966 6.7966 6.9673 6.9673 7.0166 7.0166 7.3047 7.3047 7.7172 7.7172 8.0160 8.0160 8.1719 8.1719 8.3299 8.3299 9.5569 9.5569 9.8529 9.8529 10.2178 10.2178 11.1416 11.1416 11.2756 11.2756 11.7294 11.7294 13.8793 13.8793 k = 0.5000 0.3122-0.0000 ( 3528 PWs) bands (ev): -17.1537 -17.1537 -3.9986 -3.9986 -2.4465 -2.4465 -1.8523 -1.8523 -1.6560 -1.6560 -0.0204 -0.0204 5.5940 5.5940 6.5025 6.5025 6.5460 6.5460 6.6513 6.6513 6.7961 6.7961 6.9673 6.9673 7.0170 7.0170 7.3041 7.3041 7.7172 7.7172 8.0160 8.0160 8.1725 8.1725 8.3306 8.3306 9.5895 9.5895 9.8524 9.8524 10.1899 10.1899 11.1462 11.1462 11.2804 11.2804 11.7177 11.7177 13.8807 13.8807 k = 0.5000 0.3122-0.0000 ( 3528 PWs) bands (ev): -17.1537 -17.1537 -3.9986 -3.9986 -2.4465 -2.4465 -1.8523 -1.8523 -1.6560 -1.6560 -0.0204 -0.0204 5.5940 5.5940 6.5025 6.5025 6.5460 6.5460 6.6513 6.6513 6.7961 6.7961 6.9673 6.9673 7.0170 7.0170 7.3041 7.3041 7.7172 7.7172 8.0160 8.0160 8.1725 8.1725 8.3306 8.3306 9.5895 9.5895 9.8524 9.8524 10.1899 10.1899 11.1462 11.1462 11.2804 11.2804 11.7177 11.7177 13.8807 13.8807 k = 0.4931 0.3233 0.0131 ( 3528 PWs) bands (ev): -17.1536 -17.1536 -3.9987 -3.9987 -2.4470 -2.4470 -1.8606 -1.8606 -1.6464 -1.6464 -0.0205 -0.0205 5.5941 5.5941 6.5024 6.5024 6.5459 6.5459 6.6493 6.6493 6.7940 6.7940 6.9672 6.9672 7.0176 7.0176 7.3053 7.3053 7.7168 7.7168 8.0132 8.0132 8.1715 8.1715 8.3290 8.3290 9.5893 9.5893 9.8589 9.8589 10.1862 10.1862 11.1462 11.1462 11.2801 11.2801 11.7230 11.7230 13.8639 13.8639 k = 0.4861 0.3344 0.0262 ( 3522 PWs) bands (ev): -17.1535 -17.1535 -3.9991 -3.9991 -2.4483 -2.4483 -1.8815 -1.8815 -1.6213 -1.6213 -0.0210 -0.0210 5.5943 5.5943 6.5024 6.5024 6.5456 6.5456 6.6432 6.6432 6.7878 6.7878 6.9670 6.9670 7.0197 7.0197 7.3088 7.3088 7.7154 7.7154 8.0054 8.0054 8.1673 8.1673 8.3257 8.3257 9.5885 9.5885 9.8783 9.8783 10.1752 10.1752 11.1463 11.1463 11.2791 11.2791 11.7391 11.7391 13.8166 13.8166 k = 0.4792 0.3455 0.0393 ( 3518 PWs) bands (ev): -17.1533 -17.1533 -3.9996 -3.9996 -2.4506 -2.4506 -1.9087 -1.9087 -1.5870 -1.5870 -0.0217 -0.0217 5.5944 5.5944 6.5023 6.5023 6.5451 6.5451 6.6329 6.6329 6.7778 6.7778 6.9670 6.9670 7.0231 7.0231 7.3143 7.3143 7.7128 7.7128 7.9936 7.9936 8.1566 8.1566 8.3241 8.3241 9.5868 9.5868 9.9095 9.9095 10.1569 10.1569 11.1464 11.1464 11.2777 11.2777 11.7658 11.7658 13.7460 13.7460 k = 0.4722 0.3567 0.0524 ( 3522 PWs) bands (ev): -17.1530 -17.1530 -4.0005 -4.0005 -2.4540 -2.4540 -1.9380 -1.9380 -1.5477 -1.5477 -0.0227 -0.0227 5.5944 5.5944 6.5020 6.5020 6.5443 6.5443 6.6183 6.6183 6.7644 6.7644 6.9673 6.9673 7.0277 7.0277 7.3215 7.3215 7.7091 7.7091 7.9789 7.9789 8.1366 8.1366 8.3273 8.3273 9.5840 9.5840 9.9510 9.9510 10.1317 10.1317 11.1466 11.1466 11.2760 11.2760 11.8029 11.8029 13.6599 13.6599 k = 0.4653 0.3678 0.0655 ( 3513 PWs) bands (ev): -17.1527 -17.1527 -4.0016 -4.0016 -2.4586 -2.4586 -1.9672 -1.9672 -1.5055 -1.5055 -0.0240 -0.0240 5.5941 5.5941 6.5016 6.5016 6.5432 6.5432 6.5996 6.5996 6.7482 6.7482 6.9681 6.9681 7.0336 7.0336 7.3300 7.3300 7.7044 7.7044 7.9623 7.9623 8.1077 8.1077 8.3364 8.3364 9.5798 9.5798 10.0011 10.0011 10.0998 10.0998 11.1470 11.1470 11.2742 11.2742 11.8500 11.8500 13.5647 13.5647 k = 0.4584 0.3789 0.0786 ( 3521 PWs) bands (ev): -17.1523 -17.1523 -4.0029 -4.0029 -2.4646 -2.4646 -1.9948 -1.9948 -1.4616 -1.4616 -0.0255 -0.0255 5.5932 5.5932 6.5010 6.5010 6.5403 6.5403 6.5780 6.5780 6.7299 6.7299 6.9694 6.9694 7.0407 7.0407 7.3394 7.3394 7.6986 7.6986 7.9444 7.9444 8.0722 8.0722 8.3501 8.3501 9.5740 9.5740 10.0539 10.0539 10.0657 10.0657 11.1475 11.1475 11.2727 11.2727 11.9068 11.9068 13.4651 13.4651 k = 0.4514 0.3900 0.0917 ( 3529 PWs) bands (ev): -17.1518 -17.1518 -4.0046 -4.0046 -2.4721 -2.4721 -2.0201 -2.0201 -1.4167 -1.4167 -0.0272 -0.0272 5.5914 5.5914 6.5001 6.5001 6.5294 6.5294 6.5604 6.5604 6.7100 6.7100 6.9713 6.9713 7.0488 7.0488 7.3493 7.3493 7.6915 7.6915 7.9256 7.9256 8.0330 8.0330 8.3669 8.3669 9.5665 9.5665 10.0164 10.0164 10.1216 10.1216 11.1479 11.1479 11.2720 11.2720 11.9725 11.9725 13.3644 13.3644 k = 0.4445 0.4011 0.1048 ( 3527 PWs) bands (ev): -17.1513 -17.1513 -4.0067 -4.0067 -2.4812 -2.4812 -2.0425 -2.0425 -1.3712 -1.3712 -0.0292 -0.0292 5.5881 5.5881 6.4973 6.4973 6.5049 6.5049 6.5546 6.5546 6.6893 6.6893 6.9741 6.9741 7.0577 7.0577 7.3594 7.3594 7.6835 7.6835 7.9059 7.9059 7.9927 7.9927 8.3856 8.3856 9.5570 9.5570 9.9669 9.9669 10.1884 10.1884 11.1479 11.1479 11.2726 11.2726 12.0465 12.0465 13.2651 13.2651 k = 0.4375 0.4122 0.1179 ( 3527 PWs) bands (ev): -17.1506 -17.1506 -4.0090 -4.0090 -2.4920 -2.4920 -2.0617 -2.0617 -1.3255 -1.3255 -0.0313 -0.0313 5.5829 5.5829 6.4675 6.4675 6.4990 6.4990 6.5541 6.5541 6.6677 6.6677 6.9776 6.9776 7.0674 7.0674 7.3695 7.3695 7.6744 7.6744 7.8848 7.8848 7.9537 7.9537 8.4053 8.4053 9.5454 9.5454 9.9126 9.9126 10.2586 10.2586 11.1469 11.1469 11.2751 11.2751 12.1279 12.1279 13.1691 13.1691 k = 0.4306 0.4233 0.1310 ( 3527 PWs) bands (ev): -17.1500 -17.1500 -4.0118 -4.0118 -2.5044 -2.5044 -2.0775 -2.0775 -1.2799 -1.2799 -0.0336 -0.0336 5.5753 5.5753 6.4298 6.4298 6.4978 6.4978 6.5554 6.5554 6.6454 6.6454 6.9817 6.9817 7.0776 7.0776 7.3793 7.3793 7.6642 7.6642 7.8618 7.8618 7.9179 7.9179 8.4256 8.4256 9.5314 9.5314 9.8543 9.8543 10.3315 10.3315 11.1442 11.1442 11.2803 11.2803 12.2157 12.2157 13.0778 13.0778 k = 0.4237 0.4345 0.1441 ( 3525 PWs) bands (ev): -17.1493 -17.1493 -4.0150 -4.0150 -2.5183 -2.5183 -2.0899 -2.0899 -1.2346 -1.2346 -0.0361 -0.0361 5.5643 5.5643 6.3907 6.3907 6.4967 6.4967 6.5576 6.5576 6.6227 6.6227 6.9866 6.9866 7.0881 7.0881 7.3886 7.3886 7.6529 7.6529 7.8359 7.8359 7.8873 7.8873 8.4460 8.4460 9.5149 9.5149 9.7927 9.7927 10.4067 10.4067 11.1392 11.1392 11.2886 11.2886 12.3086 12.3086 12.9925 12.9925 k = 0.4167 0.4456 0.1572 ( 3539 PWs) bands (ev): -17.1485 -17.1485 -4.0185 -4.0185 -2.5335 -2.5335 -2.0990 -2.0990 -1.1897 -1.1897 -0.0386 -0.0386 5.5493 5.5493 6.3521 6.3521 6.4957 6.4957 6.5603 6.5603 6.5996 6.5996 6.9920 6.9920 7.0988 7.0988 7.3972 7.3972 7.6403 7.6403 7.8076 7.8076 7.8618 7.8618 8.4661 8.4661 9.4957 9.4957 9.7284 9.7284 10.4839 10.4839 11.1313 11.1313 11.3004 11.3004 12.4048 12.4048 12.9150 12.9150 k = 0.4098 0.4567 0.1704 ( 3535 PWs) bands (ev): -17.1477 -17.1477 -4.0225 -4.0225 -2.5496 -2.5496 -2.1050 -2.1050 -1.1456 -1.1456 -0.0411 -0.0411 5.5296 5.5296 6.3154 6.3154 6.4951 6.4951 6.5629 6.5629 6.5768 6.5768 6.9981 6.9981 7.1095 7.1095 7.4050 7.4050 7.6265 7.6265 7.7789 7.7789 7.8400 7.8400 8.4859 8.4859 9.4735 9.4735 9.6622 9.6622 10.5630 10.5630 11.1205 11.1205 11.3159 11.3159 12.5010 12.5010 12.8481 12.8481 k = 0.4028 0.4678 0.1835 ( 3539 PWs) bands (ev): -17.1469 -17.1469 -4.0270 -4.0270 -2.5663 -2.5663 -2.1082 -2.1082 -1.1022 -1.1022 -0.0437 -0.0437 5.5046 5.5046 6.2821 6.2821 6.4947 6.4947 6.5506 6.5506 6.5689 6.5689 7.0048 7.0048 7.1200 7.1200 7.4118 7.4118 7.6117 7.6117 7.7515 7.7515 7.8204 7.8204 8.5052 8.5052 9.4483 9.4483 9.5949 9.5949 10.6439 10.6439 11.1063 11.1063 11.3350 11.3350 12.5871 12.5871 12.8012 12.8012 k = 0.3959 0.4789 0.1966 ( 3547 PWs) bands (ev): -17.1461 -17.1461 -4.0319 -4.0319 -2.5832 -2.5832 -2.1089 -2.1089 -1.0599 -1.0599 -0.0462 -0.0462 5.4740 5.4740 6.2529 6.2529 6.4946 6.4946 6.5269 6.5269 6.5726 6.5726 7.0120 7.0120 7.1302 7.1302 7.4175 7.4175 7.5959 7.5959 7.7263 7.7263 7.8018 7.8018 8.5238 8.5238 9.4196 9.4196 9.5273 9.5273 10.7264 10.7264 11.0890 11.0890 11.3575 11.3575 12.6292 12.6292 12.8052 12.8052 k = 0.3890 0.4900 0.2097 ( 3547 PWs) bands (ev): -17.1452 -17.1452 -4.0371 -4.0371 -2.6001 -2.6001 -2.1074 -2.1074 -1.0187 -1.0187 -0.0486 -0.0486 5.4378 5.4378 6.2286 6.2286 6.4944 6.4944 6.5032 6.5032 6.5770 6.5770 7.0198 7.0198 7.1399 7.1399 7.4222 7.4222 7.5793 7.5793 7.7035 7.7035 7.7841 7.7841 8.5417 8.5417 9.3866 9.3866 9.4609 9.4609 10.8104 10.8104 11.0685 11.0685 11.3833 11.3833 12.6126 12.6126 12.8140 12.8140 k = 0.3820 0.5012 0.2228 ( 3553 PWs) bands (ev): -17.1443 -17.1443 -4.0428 -4.0428 -2.6167 -2.6167 -2.1040 -2.1040 -0.9788 -0.9788 -0.0509 -0.0509 5.3965 5.3965 6.2093 6.2093 6.4778 6.4778 6.4962 6.4962 6.5819 6.5819 7.0281 7.0281 7.1489 7.1489 7.4256 7.4256 7.5623 7.5623 7.6832 7.6832 7.7668 7.7668 8.5589 8.5589 9.3465 9.3465 9.3990 9.3990 10.8953 10.8953 11.0454 11.0454 11.4122 11.4122 12.5796 12.5796 12.7318 12.7318 k = 0.3751 0.5123 0.2359 ( 3545 PWs) bands (ev): -17.1434 -17.1434 -4.0489 -4.0489 -2.6327 -2.6327 -2.0989 -2.0989 -0.9404 -0.9404 -0.0530 -0.0530 5.3507 5.3507 6.1947 6.1947 6.4538 6.4538 6.4970 6.4970 6.5870 6.5870 7.0369 7.0369 7.1572 7.1572 7.4278 7.4278 7.5452 7.5452 7.6653 7.6653 7.7499 7.7499 8.5753 8.5753 9.2949 9.2949 9.3468 9.3468 10.9738 10.9738 11.0268 11.0268 11.4441 11.4441 12.5471 12.5471 12.6472 12.6472 k = 0.3681 0.5234 0.2490 ( 3549 PWs) bands (ev): -17.1425 -17.1425 -4.0553 -4.0553 -2.6479 -2.6479 -2.0925 -2.0925 -0.9036 -0.9036 -0.0549 -0.0549 5.3014 5.3014 6.1843 6.1843 6.4299 6.4299 6.4983 6.4983 6.5924 6.5924 7.0460 7.0460 7.1644 7.1644 7.4287 7.4287 7.5281 7.5281 7.6493 7.6493 7.7331 7.7331 8.5910 8.5910 9.2336 9.2336 9.3028 9.3028 10.9766 10.9766 11.0818 11.0818 11.4790 11.4790 12.5165 12.5165 12.5696 12.5696 k = 0.3612 0.5345 0.2621 ( 3545 PWs) bands (ev): -17.1417 -17.1417 -4.0619 -4.0619 -2.6623 -2.6623 -2.0848 -2.0848 -0.8686 -0.8686 -0.0565 -0.0565 5.2496 5.2496 6.1774 6.1774 6.4064 6.4064 6.4999 6.4999 6.5981 6.5981 7.0554 7.0554 7.1707 7.1707 7.4283 7.4283 7.5117 7.5117 7.6354 7.6354 7.7167 7.7167 8.6059 8.6059 9.1692 9.1692 9.2614 9.2614 10.9439 10.9439 11.1698 11.1698 11.5166 11.5166 12.4697 12.4697 12.5192 12.5192 k = 0.3543 0.5456 0.2752 ( 3545 PWs) bands (ev): -17.1408 -17.1408 -4.0687 -4.0687 -2.6757 -2.6757 -2.0762 -2.0762 -0.8355 -0.8355 -0.0577 -0.0577 5.1964 5.1964 6.1732 6.1732 6.3834 6.3834 6.5016 6.5016 6.6039 6.6039 7.0651 7.0651 7.1759 7.1759 7.4267 7.4267 7.4962 7.4962 7.6231 7.6231 7.7004 7.7004 8.6202 8.6202 9.1045 9.1045 9.2201 9.2201 10.9055 10.9055 11.2611 11.2611 11.5568 11.5568 12.4019 12.4019 12.5015 12.5015 k = 0.3473 0.5567 0.2883 ( 3537 PWs) bands (ev): -17.1400 -17.1400 -4.0757 -4.0757 -2.6880 -2.6880 -2.0668 -2.0668 -0.8044 -0.8044 -0.0585 -0.0585 5.1427 5.1427 6.1712 6.1712 6.3610 6.3610 6.5034 6.5034 6.6099 6.6099 7.0748 7.0748 7.1801 7.1801 7.4239 7.4239 7.4818 7.4818 7.6124 7.6124 7.6843 7.6843 8.6338 8.6338 9.0407 9.0407 9.1787 9.1787 10.8629 10.8629 11.3535 11.3535 11.5996 11.5996 12.3338 12.3338 12.4959 12.4959 k = 0.3404 0.5678 0.3014 ( 3537 PWs) bands (ev): -17.1392 -17.1392 -4.0828 -4.0828 -2.6993 -2.6993 -2.0567 -2.0567 -0.7755 -0.7755 -0.0589 -0.0589 5.0894 5.0894 6.1704 6.1704 6.3394 6.3394 6.5051 6.5051 6.6161 6.6161 7.0846 7.0846 7.1832 7.1832 7.4201 7.4201 7.4686 7.4686 7.6030 7.6030 7.6685 7.6685 8.6469 8.6469 8.9781 8.9781 9.1370 9.1370 10.8166 10.8166 11.4465 11.4465 11.6448 11.6448 12.2697 12.2697 12.4987 12.4987 k = 0.3334 0.5790 0.3145 ( 3531 PWs) bands (ev): -17.1384 -17.1384 -4.0898 -4.0898 -2.7096 -2.7096 -2.0461 -2.0461 -0.7489 -0.7489 -0.0587 -0.0587 5.0373 5.0373 6.1704 6.1704 6.3188 6.3188 6.5066 6.5066 6.6224 6.6224 7.0942 7.0942 7.1856 7.1856 7.4153 7.4153 7.4568 7.4568 7.5948 7.5948 7.6530 7.6530 8.6594 8.6594 8.9172 8.9172 9.0956 9.0956 10.7668 10.7668 11.5395 11.5395 11.6919 11.6919 12.2104 12.2104 12.5093 12.5093 k = 0.3265 0.5901 0.3276 ( 3537 PWs) bands (ev): -17.1377 -17.1377 -4.0967 -4.0967 -2.7188 -2.7188 -2.0351 -2.0351 -0.7248 -0.7248 -0.0580 -0.0580 4.9870 4.9870 6.1705 6.1705 6.2991 6.2991 6.5076 6.5076 6.6289 6.6289 7.1031 7.1031 7.1875 7.1875 7.4099 7.4099 7.4465 7.4465 7.5876 7.5876 7.6378 7.6378 8.6713 8.6713 8.8580 8.8580 9.0546 9.0546 10.7136 10.7136 11.6317 11.6317 11.7404 11.7404 12.1568 12.1568 12.5274 12.5274 k = 0.3196 0.6012 0.3407 ( 3535 PWs) bands (ev): -17.1370 -17.1370 -4.1034 -4.1034 -2.7269 -2.7269 -2.0240 -2.0240 -0.7032 -0.7032 -0.0566 -0.0566 4.9391 4.9391 6.1704 6.1704 6.2805 6.2805 6.5082 6.5082 6.6356 6.6356 7.1113 7.1113 7.1895 7.1895 7.4041 7.4041 7.4379 7.4379 7.5812 7.5812 7.6232 7.6232 8.6824 8.6824 8.8012 8.8012 9.0146 9.0146 10.6573 10.6573 11.7224 11.7224 11.7888 11.7888 12.1105 12.1105 12.5529 12.5529 k = 0.3126 0.6123 0.3538 ( 3529 PWs) bands (ev): -17.1363 -17.1363 -4.1097 -4.1097 -2.7341 -2.7341 -2.0127 -2.0127 -0.6843 -0.6843 -0.0545 -0.0545 4.8940 4.8940 6.1695 6.1695 6.2631 6.2631 6.5079 6.5079 6.6424 6.6424 7.1184 7.1184 7.1922 7.1922 7.3981 7.3981 7.4309 7.4309 7.5749 7.5749 7.6097 7.6097 8.6910 8.6910 8.7484 8.7484 8.9758 8.9758 10.5983 10.5983 11.8105 11.8105 11.8340 11.8340 12.0749 12.0749 12.5860 12.5860 k = 0.3057 0.6234 0.3669 ( 3529 PWs) bands (ev): -17.1358 -17.1358 -4.1157 -4.1157 -2.7404 -2.7404 -2.0014 -2.0014 -0.6682 -0.6682 -0.0516 -0.0516 4.8520 4.8520 6.1674 6.1674 6.2470 6.2470 6.5069 6.5069 6.6493 6.6493 7.1240 7.1240 7.1961 7.1961 7.3920 7.3920 7.4255 7.4255 7.5679 7.5679 7.5981 7.5981 8.6784 8.6784 8.7183 8.7183 8.9387 8.9387 10.5367 10.5367 11.8674 11.8674 11.8958 11.8958 12.0581 12.0581 12.6266 12.6266 k = 0.2987 0.6345 0.3800 ( 3533 PWs) bands (ev): -17.1353 -17.1353 -4.1213 -4.1213 -2.7458 -2.7458 -1.9903 -1.9903 -0.6551 -0.6551 -0.0478 -0.0478 4.8135 4.8135 6.1639 6.1639 6.2322 6.2322 6.5047 6.5047 6.6564 6.6564 7.1283 7.1283 7.2015 7.2015 7.3862 7.3862 7.4218 7.4218 7.5591 7.5591 7.5894 7.5894 8.6324 8.6324 8.7232 8.7232 8.9035 8.9035 10.4728 10.4728 11.8784 11.8784 11.9761 11.9761 12.0716 12.0716 12.6748 12.6748 k = 0.2987 0.6345 0.3800 ( 3533 PWs) bands (ev): -17.1353 -17.1353 -4.1213 -4.1213 -2.7458 -2.7458 -1.9903 -1.9903 -0.6551 -0.6551 -0.0478 -0.0478 4.8135 4.8135 6.1639 6.1639 6.2322 6.2322 6.5047 6.5047 6.6564 6.6564 7.1283 7.1283 7.2015 7.2015 7.3862 7.3862 7.4218 7.4218 7.5591 7.5591 7.5894 7.5894 8.6324 8.6324 8.7232 8.7232 8.9035 8.9035 10.4728 10.4728 11.8784 11.8784 11.9761 11.9761 12.0716 12.0716 12.6748 12.6748 k = 0.2821 0.6302 0.3851 ( 3537 PWs) bands (ev): -17.1351 -17.1351 -4.1233 -4.1233 -2.7476 -2.7476 -1.9857 -1.9857 -0.6507 -0.6507 -0.0466 -0.0466 4.8016 4.8016 6.1583 6.1583 6.2266 6.2266 6.5050 6.5050 6.6595 6.6595 7.1292 7.1292 7.2042 7.2042 7.3840 7.3840 7.4210 7.4210 7.5549 7.5549 7.5869 7.5869 8.5972 8.5972 8.7277 8.7277 8.9075 8.9075 10.4469 10.4469 11.8623 11.8623 12.0057 12.0057 12.0659 12.0659 12.7334 12.7334 k = 0.2655 0.6259 0.3902 ( 3537 PWs) bands (ev): -17.1349 -17.1349 -4.1253 -4.1253 -2.7494 -2.7494 -1.9804 -1.9804 -0.6464 -0.6464 -0.0465 -0.0465 4.7945 4.7945 6.1446 6.1446 6.2212 6.2212 6.5082 6.5082 6.6632 6.6632 7.1290 7.1290 7.2076 7.2076 7.3817 7.3817 7.4210 7.4210 7.5505 7.5505 7.5852 7.5852 8.5412 8.5412 8.7332 8.7332 8.9362 8.9362 10.4200 10.4200 11.8294 11.8294 11.9660 11.9660 12.0971 12.0971 12.8506 12.8506 k = 0.2489 0.6215 0.3954 ( 3537 PWs) bands (ev): -17.1348 -17.1348 -4.1273 -4.1273 -2.7511 -2.7511 -1.9746 -1.9746 -0.6422 -0.6422 -0.0474 -0.0474 4.7924 4.7924 6.1230 6.1230 6.2159 6.2159 6.5143 6.5143 6.6674 6.6674 7.1274 7.1274 7.2117 7.2117 7.3793 7.3793 7.4215 7.4215 7.5459 7.5459 7.5840 7.5840 8.4781 8.4781 8.7382 8.7382 8.9773 8.9773 10.3929 10.3929 11.7803 11.7803 11.8931 11.8931 12.1548 12.1548 12.9993 12.9993 k = 0.2323 0.6172 0.4005 ( 3533 PWs) bands (ev): -17.1346 -17.1346 -4.1292 -4.1292 -2.7527 -2.7527 -1.9683 -1.9683 -0.6381 -0.6381 -0.0496 -0.0496 4.7953 4.7953 6.0940 6.0940 6.2108 6.2108 6.5230 6.5230 6.6721 6.6721 7.1244 7.1244 7.2167 7.2167 7.3768 7.3768 7.4226 7.4226 7.5412 7.5412 7.5836 7.5836 8.4141 8.4141 8.7427 8.7427 9.0247 9.0247 10.3661 10.3661 11.7040 11.7040 11.8343 11.8343 12.2176 12.2176 13.1628 13.1628 k = 0.2158 0.6129 0.4056 ( 3534 PWs) bands (ev): -17.1345 -17.1345 -4.1310 -4.1310 -2.7542 -2.7542 -1.9616 -1.9616 -0.6340 -0.6340 -0.0528 -0.0528 4.8032 4.8032 6.0583 6.0583 6.2058 6.2058 6.5338 6.5338 6.6771 6.6771 7.1199 7.1199 7.2224 7.2224 7.3743 7.3743 7.4240 7.4240 7.5366 7.5366 7.5837 7.5837 8.3522 8.3522 8.7466 8.7466 9.0755 9.0755 10.3399 10.3399 11.6061 11.6061 11.7936 11.7936 12.2829 12.2829 13.2809 13.2809 k = 0.1992 0.6085 0.4107 ( 3538 PWs) bands (ev): -17.1344 -17.1344 -4.1328 -4.1328 -2.7555 -2.7555 -1.9547 -1.9547 -0.6299 -0.6299 -0.0570 -0.0570 4.8161 4.8161 6.0167 6.0167 6.2011 6.2011 6.5460 6.5460 6.6824 6.6824 7.1141 7.1141 7.2288 7.2288 7.3717 7.3717 7.4256 7.4256 7.5321 7.5321 7.5844 7.5844 8.2935 8.2935 8.7499 8.7499 9.1285 9.1285 10.3149 10.3149 11.5005 11.5005 11.7613 11.7613 12.3497 12.3497 13.2342 13.2342 k = 0.1826 0.6042 0.4158 ( 3539 PWs) bands (ev): -17.1343 -17.1343 -4.1346 -4.1346 -2.7568 -2.7568 -1.9477 -1.9477 -0.6258 -0.6258 -0.0620 -0.0620 4.8339 4.8339 5.9701 5.9701 6.1966 6.1966 6.5593 6.5593 6.6879 6.6879 7.1071 7.1071 7.2357 7.2357 7.3691 7.3691 7.4271 7.4271 7.5279 7.5279 7.5858 7.5858 8.2386 8.2386 8.7527 8.7527 9.1827 9.1827 10.2913 10.2913 11.3937 11.3937 11.7332 11.7332 12.4171 12.4171 13.1828 13.1828 k = 0.1660 0.5998 0.4209 ( 3539 PWs) bands (ev): -17.1342 -17.1342 -4.1362 -4.1362 -2.7579 -2.7579 -1.9406 -1.9406 -0.6217 -0.6217 -0.0678 -0.0678 4.8565 4.8565 5.9193 5.9193 6.1924 6.1924 6.5729 6.5729 6.6937 6.6937 7.0992 7.0992 7.2431 7.2431 7.3664 7.3664 7.4284 7.4284 7.5243 7.5243 7.5878 7.5878 8.1879 8.1879 8.7551 8.7551 9.2375 9.2375 10.2693 10.2693 11.2886 11.2886 11.7079 11.7079 12.4845 12.4845 13.1344 13.1344 k = 0.1494 0.5955 0.4260 ( 3546 PWs) bands (ev): -17.1341 -17.1341 -4.1378 -4.1378 -2.7589 -2.7589 -1.9337 -1.9337 -0.6177 -0.6177 -0.0741 -0.0741 4.8837 4.8837 5.8649 5.8649 6.1885 6.1885 6.5864 6.5864 6.6996 6.6996 7.0905 7.0905 7.2508 7.2508 7.3636 7.3636 7.4292 7.4292 7.5212 7.5212 7.5903 7.5903 8.1414 8.1414 8.7571 8.7571 9.2925 9.2925 10.2491 10.2491 11.1868 11.1868 11.6850 11.6850 12.5507 12.5507 13.0898 13.0898 k = 0.1328 0.5912 0.4311 ( 3539 PWs) bands (ev): -17.1341 -17.1341 -4.1392 -4.1392 -2.7597 -2.7597 -1.9270 -1.9270 -0.6139 -0.6139 -0.0807 -0.0807 4.9154 4.9154 5.8078 5.8078 6.1849 6.1849 6.5996 6.5996 6.7056 6.7056 7.0814 7.0814 7.2588 7.2588 7.3606 7.3606 7.4297 7.4297 7.5187 7.5187 7.5936 7.5936 8.0993 8.0993 8.7587 8.7587 9.3471 9.3471 10.2309 10.2309 11.0893 11.0893 11.6645 11.6645 12.6150 12.6150 13.0492 13.0492 k = 0.1162 0.5868 0.4362 ( 3536 PWs) bands (ev): -17.1340 -17.1340 -4.1405 -4.1405 -2.7605 -2.7605 -1.9207 -1.9207 -0.6102 -0.6102 -0.0874 -0.0874 4.9513 4.9513 5.7485 5.7485 6.1818 6.1818 6.6119 6.6119 6.7117 6.7117 7.0721 7.0721 7.2669 7.2669 7.3574 7.3574 7.4296 7.4296 7.5168 7.5168 7.5974 7.5974 8.0616 8.0616 8.7600 8.7600 9.4008 9.4008 10.2148 10.2148 10.9972 10.9972 11.6463 11.6463 12.6761 12.6761 13.0130 13.0130 k = 0.0996 0.5825 0.4414 ( 3536 PWs) bands (ev): -17.1340 -17.1340 -4.1416 -4.1416 -2.7611 -2.7611 -1.9150 -1.9150 -0.6067 -0.6067 -0.0938 -0.0938 4.9911 4.9911 5.6877 5.6877 6.1789 6.1789 6.6231 6.6231 6.7179 6.7179 7.0629 7.0629 7.2751 7.2751 7.3538 7.3538 7.4290 7.4290 7.5155 7.5155 7.6015 7.6015 8.0283 8.0283 8.7609 8.7609 9.4526 9.4526 10.2008 10.2008 10.9116 10.9116 11.6304 11.6304 12.7329 12.7329 12.9814 12.9814 k = 0.0830 0.5782 0.4465 ( 3541 PWs) bands (ev): -17.1339 -17.1339 -4.1426 -4.1426 -2.7617 -2.7617 -1.9099 -1.9099 -0.6036 -0.6036 -0.0998 -0.0998 5.0345 5.0345 5.6262 5.6262 6.1765 6.1765 6.6328 6.6328 6.7239 6.7239 7.0542 7.0542 7.2833 7.2833 7.3497 7.3497 7.4282 7.4282 7.5146 7.5146 7.6059 7.6059 7.9994 7.9994 8.7616 8.7616 9.5015 9.5015 10.1890 10.1890 10.8338 10.8338 11.6169 11.6169 12.7841 12.7841 12.9543 12.9543 k = 0.0664 0.5738 0.4516 ( 3545 PWs) bands (ev): -17.1339 -17.1339 -4.1435 -4.1435 -2.7621 -2.7621 -1.9055 -1.9055 -0.6010 -0.6010 -0.1051 -0.1051 5.0809 5.0809 5.5645 5.5645 6.1745 6.1745 6.6408 6.6408 6.7296 6.7296 7.0462 7.0462 7.2914 7.2914 7.3452 7.3452 7.4272 7.4272 7.5140 7.5140 7.6103 7.6103 7.9753 7.9753 8.7621 8.7621 9.5460 9.5460 10.1794 10.1794 10.7653 10.7653 11.6058 11.6058 12.8283 12.8283 12.9321 12.9321 k = 0.0498 0.5695 0.4567 ( 3537 PWs) bands (ev): -17.1339 -17.1339 -4.1442 -4.1442 -2.7624 -2.7624 -1.9020 -1.9020 -0.5988 -0.5988 -0.1095 -0.1095 5.1296 5.1296 5.5037 5.5037 6.1730 6.1730 6.6471 6.6471 6.7345 6.7345 7.0395 7.0395 7.2993 7.2993 7.3402 7.3402 7.4263 7.4263 7.5138 7.5138 7.6143 7.6143 7.9562 7.9562 8.7624 8.7624 9.5842 9.5842 10.1720 10.1720 10.7082 10.7082 11.5971 11.5971 12.8644 12.8644 12.9147 12.9147 k = 0.0332 0.5652 0.4618 ( 3545 PWs) bands (ev): -17.1338 -17.1338 -4.1446 -4.1446 -2.7627 -2.7627 -1.8995 -1.8995 -0.5971 -0.5971 -0.1128 -0.1128 5.1791 5.1791 5.4455 5.4455 6.1718 6.1718 6.6515 6.6515 6.7385 6.7385 7.0344 7.0344 7.3070 7.3070 7.3347 7.3347 7.4255 7.4255 7.5136 7.5136 7.6175 7.6175 7.9421 7.9421 8.7626 8.7626 9.6140 9.6140 10.1668 10.1668 10.6649 10.6649 11.5909 11.5909 12.8909 12.8909 12.9024 12.9024 k = 0.0166 0.5608 0.4669 ( 3549 PWs) bands (ev): -17.1338 -17.1338 -4.1449 -4.1449 -2.7628 -2.7628 -1.8979 -1.8979 -0.5961 -0.5961 -0.1148 -0.1148 5.2248 5.2248 5.3945 5.3945 6.1711 6.1711 6.6542 6.6542 6.7410 6.7410 7.0312 7.0312 7.3141 7.3141 7.3288 7.3288 7.4249 7.4249 7.5135 7.5135 7.6196 7.6196 7.9336 7.9336 8.7627 8.7627 9.6330 9.6330 10.1638 10.1638 10.6376 10.6376 11.5871 11.5871 12.8943 12.8943 12.9078 12.9078 k = 0.0000 0.5565 0.4720 ( 3550 PWs) bands (ev): -17.1338 -17.1338 -4.1450 -4.1450 -2.7629 -2.7629 -1.8974 -1.8974 -0.5958 -0.5958 -0.1155 -0.1155 5.2483 5.2483 5.3692 5.3692 6.1709 6.1709 6.6551 6.6551 6.7419 6.7419 7.0301 7.0301 7.3190 7.3190 7.3244 7.3244 7.4247 7.4247 7.5134 7.5134 7.6203 7.6203 7.9307 7.9307 8.7627 8.7627 9.6396 9.6396 10.1627 10.1627 10.6283 10.6283 11.5859 11.5859 12.8919 12.8919 12.9133 12.9133 k = 0.0000 0.5565 0.4720 ( 3550 PWs) bands (ev): -17.1338 -17.1338 -4.1450 -4.1450 -2.7629 -2.7629 -1.8974 -1.8974 -0.5958 -0.5958 -0.1155 -0.1155 5.2483 5.2483 5.3692 5.3692 6.1709 6.1709 6.6551 6.6551 6.7419 6.7419 7.0301 7.0301 7.3190 7.3190 7.3244 7.3244 7.4247 7.4247 7.5134 7.5134 7.6203 7.6203 7.9307 7.9307 8.7627 8.7627 9.6396 9.6396 10.1627 10.1627 10.6283 10.6283 11.5859 11.5859 12.8919 12.8919 12.9133 12.9133 k = 0.0069 0.5454 0.4851 ( 3550 PWs) bands (ev): -17.1338 -17.1338 -4.1447 -4.1447 -2.7625 -2.7625 -1.8979 -1.8979 -0.5972 -0.5972 -0.1148 -0.1148 5.2489 5.2489 5.3675 5.3675 6.1726 6.1726 6.6546 6.6546 6.7416 6.7416 7.0307 7.0307 7.3177 7.3177 7.3260 7.3260 7.4248 7.4248 7.5140 7.5140 7.6200 7.6200 7.9310 7.9310 8.7623 8.7623 9.6357 9.6357 10.1458 10.1458 10.6306 10.6306 11.6049 11.6049 12.8974 12.8974 12.9158 12.9158 k = 0.0139 0.5342 0.4983 ( 3546 PWs) bands (ev): -17.1337 -17.1337 -4.1439 -4.1439 -2.7613 -2.7613 -1.8994 -1.8994 -0.6014 -0.6014 -0.1128 -0.1128 5.2506 5.2506 5.3623 5.3623 6.1774 6.1774 6.6534 6.6534 6.7408 6.7408 7.0327 7.0327 7.3154 7.3154 7.3292 7.3292 7.4251 7.4251 7.5157 7.5157 7.6192 7.6192 7.9319 7.9319 8.7610 8.7610 9.6243 9.6243 10.0981 10.0981 10.6364 10.6364 11.6596 11.6596 12.9121 12.9121 12.9251 12.9251 k = 0.0208 0.5231 0.5114 ( 3544 PWs) bands (ev): -17.1335 -17.1335 -4.1426 -4.1426 -2.7592 -2.7592 -1.9019 -1.9019 -0.6085 -0.6085 -0.1096 -0.1096 5.2535 5.2535 5.3540 5.3540 6.1852 6.1852 6.6514 6.6514 6.7396 6.7396 7.0359 7.0359 7.3125 7.3125 7.3335 7.3335 7.4255 7.4255 7.5183 7.5183 7.6178 7.6178 7.9334 7.9334 8.7587 8.7587 9.6055 9.6055 10.0270 10.0270 10.6438 10.6438 11.7447 11.7447 12.9274 12.9274 12.9494 12.9494 k = 0.0278 0.5120 0.5245 ( 3538 PWs) bands (ev): -17.1333 -17.1333 -4.1407 -4.1407 -2.7564 -2.7564 -1.9054 -1.9054 -0.6183 -0.6183 -0.1051 -0.1051 5.2572 5.2572 5.3429 5.3429 6.1954 6.1954 6.6488 6.6488 6.7381 6.7381 7.0403 7.0403 7.3094 7.3094 7.3386 7.3386 7.4262 7.4262 7.5218 7.5218 7.6160 7.6160 7.9355 7.9355 8.7554 8.7554 9.5800 9.5800 9.9402 9.9402 10.6516 10.6516 11.8536 11.8536 12.9427 12.9427 12.9887 12.9887 k = 0.0347 0.5009 0.5376 ( 3536 PWs) bands (ev): -17.1329 -17.1329 -4.1383 -4.1383 -2.7527 -2.7527 -1.9098 -1.9098 -0.6308 -0.6308 -0.0993 -0.0993 5.2615 5.2615 5.3294 5.3294 6.2075 6.2075 6.6458 6.6458 6.7365 6.7365 7.0456 7.0456 7.3060 7.3060 7.3444 7.3444 7.4272 7.4272 7.5260 7.5260 7.6138 7.6138 7.9382 7.9382 8.7509 8.7509 9.5484 9.5484 9.8437 9.8437 10.6592 10.6592 11.9807 11.9807 12.9613 12.9613 13.0391 13.0391 k = 0.0417 0.4898 0.5507 ( 3546 PWs) bands (ev): -17.1326 -17.1326 -4.1354 -4.1354 -2.7482 -2.7482 -1.9150 -1.9150 -0.6460 -0.6460 -0.0923 -0.0923 5.2660 5.2660 5.3144 5.3144 6.2209 6.2209 6.6427 6.6427 6.7349 6.7349 7.0518 7.0518 7.3025 7.3025 7.3507 7.3507 7.4286 7.4286 7.5307 7.5307 7.6113 7.6113 7.9416 7.9416 8.7452 8.7452 9.5114 9.5114 9.7420 9.7420 10.6665 10.6665 12.1214 12.1214 12.9837 12.9837 13.0992 13.0992 k = 0.0486 0.4786 0.5638 ( 3538 PWs) bands (ev): -17.1321 -17.1321 -4.1321 -4.1321 -2.7428 -2.7428 -1.9210 -1.9210 -0.6638 -0.6638 -0.0842 -0.0842 5.2694 5.2694 5.2993 5.2993 6.2350 6.2350 6.6399 6.6399 6.7338 6.7338 7.0587 7.0587 7.2990 7.2990 7.3573 7.3573 7.4306 7.4306 7.5359 7.5359 7.6086 7.6086 7.9456 7.9456 8.7381 8.7381 9.4701 9.4701 9.6381 9.6381 10.6736 10.6736 12.2726 12.2726 13.0099 13.0099 13.1682 13.1682 k = 0.0556 0.4675 0.5769 ( 3544 PWs) bands (ev): -17.1316 -17.1316 -4.1284 -4.1284 -2.7365 -2.7365 -1.9278 -1.9278 -0.6841 -0.6841 -0.0749 -0.0749 5.2668 5.2668 5.2890 5.2890 6.2490 6.2490 6.6376 6.6376 6.7331 6.7331 7.0662 7.0662 7.2956 7.2956 7.3636 7.3636 7.4333 7.4333 7.5412 7.5412 7.6059 7.6059 7.9503 7.9503 8.7295 8.7295 9.4250 9.4250 9.5343 9.5343 10.6804 10.6804 12.4318 12.4318 13.0400 13.0400 13.2451 13.2451 k = 0.0625 0.4564 0.5900 ( 3538 PWs) bands (ev): -17.1310 -17.1310 -4.1243 -4.1243 -2.7292 -2.7292 -1.9351 -1.9351 -0.7069 -0.7069 -0.0646 -0.0646 5.2533 5.2533 5.2886 5.2886 6.2623 6.2623 6.6363 6.6363 6.7333 6.7333 7.0741 7.0741 7.2926 7.2926 7.3694 7.3694 7.4369 7.4369 7.5465 7.5465 7.6033 7.6033 7.9557 7.9557 8.7192 8.7192 9.3768 9.3768 9.4325 9.4325 10.6869 10.6869 12.5973 12.5973 13.0739 13.0739 13.3290 13.3290 k = 0.0694 0.4453 0.6032 ( 3540 PWs) bands (ev): -17.1304 -17.1304 -4.1199 -4.1199 -2.7210 -2.7210 -1.9430 -1.9430 -0.7321 -0.7321 -0.0532 -0.0532 5.2355 5.2355 5.2914 5.2914 6.2742 6.2742 6.6364 6.6364 6.7344 6.7344 7.0822 7.0822 7.2901 7.2901 7.3743 7.3743 7.4415 7.4415 7.5516 7.5516 7.6011 7.6011 7.9619 7.9619 8.7070 8.7070 9.3212 9.3212 9.3389 9.3389 10.6929 10.6929 12.7676 12.7676 13.1114 13.1114 13.4191 13.4191 k = 0.0764 0.4341 0.6163 ( 3540 PWs) bands (ev): -17.1298 -17.1298 -4.1153 -4.1153 -2.7118 -2.7118 -1.9514 -1.9514 -0.7595 -0.7595 -0.0410 -0.0410 5.2168 5.2168 5.2941 5.2941 6.2841 6.2841 6.6382 6.6382 6.7367 6.7367 7.0904 7.0904 7.2882 7.2882 7.3781 7.3781 7.4472 7.4472 7.5562 7.5562 7.5996 7.5996 7.9688 7.9688 8.6929 8.6929 9.2330 9.2330 9.2802 9.2802 10.6982 10.6982 12.9418 12.9418 13.1526 13.1526 13.5147 13.5147 k = 0.0833 0.4230 0.6294 ( 3542 PWs) bands (ev): -17.1291 -17.1291 -4.1104 -4.1104 -2.7016 -2.7016 -1.9600 -1.9600 -0.7891 -0.7891 -0.0279 -0.0279 5.1981 5.1981 5.2957 5.2957 6.2918 6.2918 6.6418 6.6418 6.7402 6.7402 7.0984 7.0984 7.2870 7.2870 7.3808 7.3808 7.4537 7.4537 7.5601 7.5601 7.5990 7.5990 7.9767 7.9767 8.6767 8.6767 9.1414 9.1414 9.2287 9.2287 10.7027 10.7027 13.1188 13.1188 13.1974 13.1974 13.6149 13.6149 k = 0.0903 0.4119 0.6425 ( 3540 PWs) bands (ev): -17.1283 -17.1283 -4.1054 -4.1054 -2.6904 -2.6904 -1.9690 -1.9690 -0.8207 -0.8207 -0.0140 -0.0140 5.1797 5.1797 5.2957 5.2957 6.2969 6.2969 6.6475 6.6475 6.7450 6.7450 7.1062 7.1062 7.2867 7.2867 7.3824 7.3824 7.4608 7.4608 7.5632 7.5632 7.5996 7.5996 7.9854 7.9854 8.6584 8.6584 9.0540 9.0540 9.1781 9.1781 10.7060 10.7060 13.2447 13.2447 13.2987 13.2987 13.7193 13.7193 k = 0.0972 0.4008 0.6556 ( 3546 PWs) bands (ev): -17.1276 -17.1276 -4.1003 -4.1003 -2.6780 -2.6780 -1.9781 -1.9781 -0.8541 -0.8541 0.0005 0.0005 5.1620 5.1620 5.2939 5.2939 6.2995 6.2995 6.6551 6.6551 6.7510 6.7510 7.1136 7.1136 7.2871 7.2871 7.3830 7.3830 7.4683 7.4683 7.5652 7.5652 7.6014 7.6014 7.9951 7.9951 8.6380 8.6380 8.9716 8.9716 9.1284 9.1284 10.7078 10.7078 13.2961 13.2961 13.4790 13.4790 13.8271 13.8271 k = 0.1042 0.3897 0.6687 ( 3546 PWs) bands (ev): -17.1268 -17.1268 -4.0951 -4.0951 -2.6646 -2.6646 -1.9873 -1.9873 -0.8894 -0.8894 0.0156 0.0156 5.1451 5.1451 5.2901 5.2901 6.2996 6.2996 6.6645 6.6645 6.7582 6.7582 7.1206 7.1206 7.2885 7.2885 7.3829 7.3829 7.4757 7.4757 7.5667 7.5667 7.6044 7.6044 8.0058 8.0058 8.6156 8.6156 8.8944 8.8944 9.0801 9.0801 10.7079 10.7079 13.3503 13.3503 13.6600 13.6600 13.9379 13.9379 k = 0.1111 0.3785 0.6818 ( 3548 PWs) bands (ev): -17.1260 -17.1260 -4.0899 -4.0899 -2.6500 -2.6500 -1.9965 -1.9965 -0.9262 -0.9262 0.0313 0.0313 5.1291 5.1291 5.2840 5.2840 6.2976 6.2976 6.6753 6.6753 6.7665 6.7665 7.1270 7.1270 7.2906 7.2906 7.3822 7.3822 7.4828 7.4828 7.5678 7.5678 7.6082 7.6082 8.0177 8.0177 8.5912 8.5912 8.8229 8.8229 9.0336 9.0336 10.7059 10.7059 13.4072 13.4072 13.8406 13.8406 14.0513 14.0513 k = 0.1181 0.3674 0.6949 ( 3544 PWs) bands (ev): -17.1252 -17.1252 -4.0848 -4.0848 -2.6342 -2.6342 -2.0057 -2.0057 -0.9645 -0.9645 0.0473 0.0473 5.1141 5.1141 5.2758 5.2758 6.2938 6.2938 6.6872 6.6872 6.7757 6.7757 7.1330 7.1330 7.2933 7.2933 7.3811 7.3811 7.4896 7.4896 7.5689 7.5689 7.6125 7.6125 8.0306 8.0306 8.5653 8.5653 8.7572 8.7572 8.9890 8.9890 10.7016 10.7016 13.4667 13.4667 14.0193 14.0193 14.1674 14.1674 k = 0.1250 0.3563 0.7080 ( 3542 PWs) bands (ev): -17.1243 -17.1243 -4.0798 -4.0798 -2.6172 -2.6172 -2.0147 -2.0147 -1.0041 -1.0041 0.0635 0.0635 5.1002 5.1002 5.2654 5.2654 6.2886 6.2886 6.6999 6.6999 6.7854 6.7854 7.1384 7.1384 7.2964 7.2964 7.3797 7.3797 7.4956 7.4956 7.5703 7.5703 7.6171 7.6171 8.0446 8.0446 8.5381 8.5381 8.6975 8.6975 8.9465 8.9465 10.6948 10.6948 13.5287 13.5287 14.1927 14.1927 14.2876 14.2876 k = 0.1319 0.3452 0.7212 ( 3544 PWs) bands (ev): -17.1235 -17.1235 -4.0750 -4.0750 -2.5991 -2.5991 -2.0235 -2.0235 -1.0447 -1.0447 0.0800 0.0800 5.0873 5.0873 5.2529 5.2529 6.2822 6.2822 6.7129 6.7129 6.7955 6.7955 7.1434 7.1434 7.2996 7.2996 7.3781 7.3781 7.5010 7.5010 7.5723 7.5723 7.6217 7.6217 8.0597 8.0597 8.5099 8.5099 8.6440 8.6440 8.9060 8.9060 10.6851 10.6851 13.5929 13.5929 14.3496 14.3496 14.4158 14.4158 k = 0.1389 0.3340 0.7343 ( 3548 PWs) bands (ev): -17.1227 -17.1227 -4.0704 -4.0704 -2.5797 -2.5797 -2.0320 -2.0320 -1.0863 -1.0863 0.0965 0.0965 5.0755 5.0755 5.2387 5.2387 6.2752 6.2752 6.7261 6.7261 6.8056 6.8056 7.1479 7.1479 7.3027 7.3027 7.3764 7.3764 7.5057 7.5057 7.5748 7.5748 7.6263 7.6263 8.0756 8.0756 8.4811 8.4811 8.5969 8.5969 8.8677 8.8677 10.6726 10.6726 13.6592 13.6592 14.4285 14.4285 14.5000 14.5000 k = 0.1458 0.3229 0.7474 ( 3548 PWs) bands (ev): -17.1219 -17.1219 -4.0659 -4.0659 -2.5592 -2.5592 -2.0403 -2.0403 -1.1285 -1.1285 0.1128 0.1128 5.0647 5.0647 5.2229 5.2229 6.2676 6.2676 6.7391 6.7391 6.8154 6.8154 7.1520 7.1520 7.3054 7.3054 7.3750 7.3750 7.5098 7.5098 7.5780 7.5780 7.6308 7.6308 8.0923 8.0923 8.4523 8.4523 8.5561 8.5561 8.8314 8.8314 10.6572 10.6572 13.7274 13.7274 14.4193 14.4193 14.6157 14.6157 k = 0.1528 0.3118 0.7605 ( 3546 PWs) bands (ev): -17.1211 -17.1211 -4.0618 -4.0618 -2.5375 -2.5375 -2.0482 -2.0482 -1.1713 -1.1713 0.1290 0.1290 5.0550 5.0550 5.2059 5.2059 6.2598 6.2598 6.7518 6.7518 6.8248 6.8248 7.1557 7.1557 7.3073 7.3073 7.3737 7.3737 7.5134 7.5134 7.5818 7.5818 7.6350 7.6350 8.1093 8.1093 8.4238 8.4238 8.5220 8.5220 8.7970 8.7970 10.6389 10.6389 13.7974 13.7974 14.4114 14.4114 14.7316 14.7316 k = 0.1597 0.3007 0.7736 ( 3546 PWs) bands (ev): -17.1203 -17.1203 -4.0579 -4.0579 -2.5148 -2.5148 -2.0558 -2.0558 -1.2142 -1.2142 0.1448 0.1448 5.0461 5.0461 5.1880 5.1880 6.2520 6.2520 6.7639 6.7639 6.8335 6.8335 7.1589 7.1589 7.3085 7.3085 7.3727 7.3727 7.5165 7.5165 7.5863 7.5863 7.6389 7.6389 8.1261 8.1261 8.3961 8.3961 8.4945 8.4945 8.7645 8.7645 10.6180 10.6180 13.8691 13.8691 14.4106 14.4106 14.8450 14.8450 k = 0.1667 0.2896 0.7867 ( 3542 PWs) bands (ev): -17.1196 -17.1196 -4.0543 -4.0543 -2.4911 -2.4911 -2.0631 -2.0631 -1.2572 -1.2572 0.1602 0.1602 5.0380 5.0380 5.1697 5.1697 6.2444 6.2444 6.7755 6.7755 6.8414 6.8414 7.1617 7.1617 7.3089 7.3089 7.3720 7.3720 7.5191 7.5191 7.5915 7.5915 7.6425 7.6425 8.1421 8.1421 8.3698 8.3698 8.4738 8.4738 8.7339 8.7339 10.5946 10.5946 13.9424 13.9424 14.4176 14.4176 14.9554 14.9554 k = 0.1736 0.2784 0.7998 ( 3542 PWs) bands (ev): -17.1189 -17.1189 -4.0510 -4.0510 -2.4665 -2.4665 -2.0700 -2.0700 -1.2998 -1.2998 0.1749 0.1749 5.0306 5.0306 5.1515 5.1515 6.2370 6.2370 6.7864 6.7864 6.8483 6.8483 7.1640 7.1640 7.3085 7.3085 7.3715 7.3715 7.5212 7.5212 7.5971 7.5971 7.6456 7.6456 8.1564 8.1564 8.3451 8.3451 8.4598 8.4598 8.7052 8.7052 10.5693 10.5693 14.0171 14.0171 14.4325 14.4325 15.0612 15.0612 k = 0.1806 0.2673 0.8129 ( 3554 PWs) bands (ev): -17.1182 -17.1182 -4.0481 -4.0481 -2.4412 -2.4412 -2.0765 -2.0765 -1.3418 -1.3418 0.1889 0.1889 5.0238 5.0238 5.1337 5.1337 6.2301 6.2301 6.7964 6.7964 6.8542 6.8542 7.1657 7.1657 7.3076 7.3076 7.3711 7.3711 7.5231 7.5231 7.6031 7.6031 7.6483 7.6483 8.1684 8.1684 8.3223 8.3223 8.4526 8.4526 8.6784 8.6784 10.5424 10.5424 14.0932 14.0932 14.4551 14.4551 15.1603 15.1603 k = 0.1875 0.2562 0.8261 ( 3544 PWs) bands (ev): -17.1176 -17.1176 -4.0454 -4.0454 -2.4154 -2.4154 -2.0828 -2.0828 -1.3828 -1.3828 0.2020 0.2020 5.0173 5.0173 5.1168 5.1168 6.2236 6.2236 6.8058 6.8058 6.8590 6.8590 7.1670 7.1670 7.3064 7.3064 7.3709 7.3709 7.5247 7.5247 7.6094 7.6094 7.6507 7.6507 8.1777 8.1777 8.3017 8.3017 8.4518 8.4518 8.6537 8.6537 10.5147 10.5147 14.1706 14.1706 14.4849 14.4849 15.2484 15.2484 k = 0.1944 0.2451 0.8392 ( 3542 PWs) bands (ev): -17.1170 -17.1170 -4.0431 -4.0431 -2.3894 -2.3894 -2.0888 -2.0888 -1.4223 -1.4223 0.2142 0.2142 5.0111 5.0111 5.1013 5.1013 6.2177 6.2177 6.8143 6.8143 6.8628 6.8628 7.1677 7.1677 7.3050 7.3050 7.3707 7.3707 7.5260 7.5260 7.6159 7.6159 7.6527 7.6527 8.1841 8.1841 8.2832 8.2832 8.4563 8.4563 8.6312 8.6312 10.4867 10.4867 14.2492 14.2492 14.5213 14.5213 15.3186 15.3186 k = 0.2014 0.2340 0.8523 ( 3542 PWs) bands (ev): -17.1165 -17.1165 -4.0410 -4.0410 -2.3634 -2.3634 -2.0947 -2.0947 -1.4598 -1.4598 0.2252 0.2252 5.0050 5.0050 5.0876 5.0876 6.2124 6.2124 6.8221 6.8221 6.8656 6.8656 7.1680 7.1680 7.3036 7.3036 7.3704 7.3704 7.5271 7.5271 7.6223 7.6223 7.6544 7.6544 8.1881 8.1881 8.2669 8.2669 8.4650 8.4650 8.6112 8.6112 10.4593 10.4593 14.3290 14.3290 14.5633 14.5633 15.3600 15.3600 k = 0.2083 0.2228 0.8654 ( 3542 PWs) bands (ev): -17.1161 -17.1161 -4.0393 -4.0393 -2.3380 -2.3380 -2.1004 -2.1004 -1.4949 -1.4949 0.2350 0.2350 4.9989 4.9989 5.0760 5.0760 6.2078 6.2078 6.8292 6.8292 6.8673 6.8673 7.1678 7.1678 7.3023 7.3023 7.3701 7.3701 7.5279 7.5279 7.6286 7.6286 7.6557 7.6557 8.1904 8.1904 8.2527 8.2527 8.4759 8.4759 8.5940 8.5940 10.4332 10.4332 14.4097 14.4097 14.6098 14.6098 15.3635 15.3635 k = 0.2153 0.2117 0.8785 ( 3540 PWs) bands (ev): -17.1157 -17.1157 -4.0379 -4.0379 -2.3137 -2.3137 -2.1060 -2.1060 -1.5266 -1.5266 0.2434 0.2434 4.9930 4.9930 5.0665 5.0665 6.2038 6.2038 6.8357 6.8357 6.8681 6.8681 7.1674 7.1674 7.3013 7.3013 7.3698 7.3698 7.5285 7.5285 7.6344 7.6344 7.6566 7.6566 8.1915 8.1915 8.2405 8.2405 8.4871 8.4871 8.5800 8.5800 10.4093 10.4093 14.4911 14.4911 14.6591 14.6591 15.3311 15.3311 k = 0.2222 0.2006 0.8916 ( 3540 PWs) bands (ev): -17.1154 -17.1154 -4.0367 -4.0367 -2.2911 -2.2911 -2.1115 -2.1115 -1.5544 -1.5544 0.2505 0.2505 4.9875 4.9875 5.0592 5.0592 6.2006 6.2006 6.8415 6.8415 6.8680 6.8680 7.1669 7.1669 7.3004 7.3004 7.3696 7.3696 7.5289 7.5289 7.6397 7.6397 7.6571 7.6571 8.1923 8.1923 8.2303 8.2303 8.4968 8.4968 8.5700 8.5700 10.3884 10.3884 14.5727 14.5727 14.7091 14.7091 15.2744 15.2744 k = 0.2292 0.1895 0.9047 ( 3538 PWs) bands (ev): -17.1151 -17.1151 -4.0358 -4.0358 -2.2713 -2.2713 -2.1169 -2.1169 -1.5773 -1.5773 0.2560 0.2560 4.9826 4.9826 5.0539 5.0539 6.1980 6.1980 6.8467 6.8467 6.8671 6.8671 7.1663 7.1663 7.2997 7.2997 7.3693 7.3693 7.5292 7.5292 7.6443 7.6443 7.6573 7.6573 8.1929 8.1929 8.2221 8.2221 8.5034 8.5034 8.5643 8.5643 10.3712 10.3712 14.6536 14.6536 14.7567 14.7567 15.2052 15.2052 k = 0.2361 0.1783 0.9178 ( 3532 PWs) bands (ev): -17.1149 -17.1149 -4.0352 -4.0352 -2.2554 -2.2554 -2.1217 -2.1217 -1.5945 -1.5945 0.2601 0.2601 4.9789 4.9789 5.0504 5.0504 6.1962 6.1962 6.8514 6.8514 6.8655 6.8655 7.1658 7.1658 7.2993 7.2993 7.3692 7.3692 7.5294 7.5294 7.6481 7.6481 7.6570 7.6570 8.1937 8.1937 8.2157 8.2157 8.5066 8.5066 8.5625 8.5625 10.3585 10.3585 14.7313 14.7313 14.7975 14.7975 15.1322 15.1322 k = 0.2431 0.1672 0.9310 ( 3532 PWs) bands (ev): -17.1148 -17.1148 -4.0348 -4.0348 -2.2449 -2.2449 -2.1252 -2.1252 -1.6051 -1.6051 0.2625 0.2625 4.9765 4.9765 5.0483 5.0483 6.1951 6.1951 6.8552 6.8552 6.8635 6.8635 7.1655 7.1655 7.2990 7.2990 7.3690 7.3690 7.5295 7.5295 7.6509 7.6509 7.6563 7.6563 8.1946 8.1946 8.2114 8.2114 8.5074 8.5074 8.5627 8.5627 10.3506 10.3506 14.7972 14.7972 14.8275 14.8275 15.0662 15.0662 k = 0.2500 0.1561 0.9441 ( 3528 PWs) bands (ev): -17.1148 -17.1148 -4.0347 -4.0347 -2.2412 -2.2412 -2.1265 -2.1265 -1.6088 -1.6088 0.2633 0.2633 4.9757 4.9757 5.0477 5.0477 6.1948 6.1948 6.8572 6.8572 6.8622 6.8622 7.1654 7.1654 7.2989 7.2989 7.3690 7.3690 7.5296 7.5296 7.6522 7.6522 7.6558 7.6558 8.1950 8.1950 8.2099 8.2099 8.5075 8.5075 8.5630 8.5630 10.3479 10.3479 14.8235 14.8235 14.8438 14.8438 15.0341 15.0341 k = 0.2500 0.1561 0.9441 ( 3528 PWs) bands (ev): -17.1148 -17.1148 -4.0347 -4.0347 -2.2412 -2.2412 -2.1265 -2.1265 -1.6088 -1.6088 0.2633 0.2633 4.9757 4.9757 5.0477 5.0477 6.1948 6.1948 6.8572 6.8572 6.8622 6.8622 7.1654 7.1654 7.2989 7.2989 7.3690 7.3690 7.5296 7.5296 7.6522 7.6522 7.6558 7.6558 8.1950 8.1950 8.2099 8.2099 8.5075 8.5075 8.5630 8.5630 10.3479 10.3479 14.8235 14.8235 14.8438 14.8438 15.0341 15.0341 k = 0.2632 0.1643 0.9344 ( 3530 PWs) bands (ev): -17.1148 -17.1148 -4.0347 -4.0347 -2.2422 -2.2422 -2.1258 -2.1258 -1.6084 -1.6084 0.2635 0.2635 4.9724 4.9724 5.0515 5.0515 6.1934 6.1934 6.8514 6.8514 6.8677 6.8677 7.1657 7.1657 7.2990 7.2990 7.3690 7.3690 7.5295 7.5295 7.6517 7.6517 7.6561 7.6561 8.1948 8.1948 8.2104 8.2104 8.5076 8.5076 8.5629 8.5629 10.3525 10.3525 14.7227 14.7227 14.9242 14.9242 15.0489 15.0489 k = 0.2763 0.1725 0.9247 ( 3537 PWs) bands (ev): -17.1148 -17.1148 -4.0348 -4.0348 -2.2451 -2.2451 -2.1239 -2.1239 -1.6071 -1.6071 0.2642 0.2642 4.9647 4.9647 5.0612 5.0612 6.1894 6.1894 6.8436 6.8436 6.8748 6.8748 7.1664 7.1664 7.2990 7.2990 7.3691 7.3691 7.5293 7.5293 7.6506 7.6506 7.6564 7.6564 8.1941 8.1941 8.2119 8.2119 8.5080 8.5080 8.5627 8.5627 10.3658 10.3658 14.6154 14.6154 14.9367 14.9367 15.1263 15.1263 k = 0.2895 0.1807 0.9150 ( 3545 PWs) bands (ev): -17.1149 -17.1149 -4.0349 -4.0349 -2.2496 -2.2496 -2.1212 -2.1212 -1.6050 -1.6050 0.2651 0.2651 4.9553 4.9553 5.0742 5.0742 6.1828 6.1828 6.8354 6.8354 6.8818 6.8818 7.1677 7.1677 7.2991 7.2991 7.3692 7.3692 7.5288 7.5288 7.6494 7.6494 7.6565 7.6565 8.1930 8.1930 8.2142 8.2142 8.5089 8.5089 8.5621 8.5621 10.3876 10.3876 14.5121 14.5121 14.9086 14.9086 15.2241 15.2241 k = 0.3026 0.1890 0.9053 ( 3544 PWs) bands (ev): -17.1149 -17.1149 -4.0352 -4.0352 -2.2553 -2.2553 -2.1180 -2.1180 -1.6020 -1.6020 0.2663 0.2663 4.9464 4.9464 5.0892 5.0892 6.1736 6.1736 6.8270 6.8270 6.8886 6.8886 7.1695 7.1695 7.2992 7.2992 7.3694 7.3694 7.5281 7.5281 7.6479 7.6479 7.6563 7.6563 8.1916 8.1916 8.2171 8.2171 8.5105 8.5105 8.5614 8.5614 10.4171 10.4171 14.4131 14.4131 14.8667 14.8667 15.3042 15.3042 k = 0.3158 0.1972 0.8956 ( 3542 PWs) bands (ev): -17.1150 -17.1150 -4.0354 -4.0354 -2.2620 -2.2620 -2.1147 -2.1147 -1.5979 -1.5979 0.2675 0.2675 4.9389 4.9389 5.1053 5.1053 6.1621 6.1621 6.8184 6.8184 6.8950 6.8950 7.1716 7.1716 7.2993 7.2993 7.3697 7.3697 7.5269 7.5269 7.6462 7.6462 7.6557 7.6557 8.1901 8.1901 8.2205 8.2205 8.5127 8.5127 8.5610 8.5610 10.4534 10.4534 14.3188 14.3188 14.8155 14.8155 15.3458 15.3458 k = 0.3289 0.2054 0.8859 ( 3550 PWs) bands (ev): -17.1151 -17.1151 -4.0358 -4.0358 -2.2692 -2.2692 -2.1117 -2.1117 -1.5927 -1.5927 0.2685 0.2685 4.9336 4.9336 5.1218 5.1218 6.1488 6.1488 6.8094 6.8094 6.9012 6.9012 7.1740 7.1740 7.2992 7.2992 7.3699 7.3699 7.5253 7.5253 7.6441 7.6441 7.6547 7.6547 8.1884 8.1884 8.2241 8.2241 8.5150 8.5150 8.5614 8.5614 10.4956 10.4956 14.2295 14.2295 14.7551 14.7551 15.3393 15.3393 k = 0.3421 0.2136 0.8763 ( 3550 PWs) bands (ev): -17.1153 -17.1153 -4.0361 -4.0361 -2.2769 -2.2769 -2.1092 -2.1092 -1.5862 -1.5862 0.2694 0.2694 4.9309 4.9309 5.1386 5.1386 6.1338 6.1338 6.8001 6.8001 6.9069 6.9069 7.1767 7.1767 7.2990 7.2990 7.3702 7.3702 7.5233 7.5233 7.6416 7.6416 7.6537 7.6537 8.1868 8.1868 8.2278 8.2278 8.5168 8.5168 8.5636 8.5636 10.5426 10.5426 14.1453 14.1453 14.6851 14.6851 15.3020 15.3020 k = 0.3553 0.2218 0.8666 ( 3555 PWs) bands (ev): -17.1154 -17.1154 -4.0366 -4.0366 -2.2849 -2.2849 -2.1074 -2.1074 -1.5783 -1.5783 0.2699 0.2699 4.9313 4.9313 5.1553 5.1553 6.1177 6.1177 6.7906 6.7906 6.9122 6.9122 7.1795 7.1795 7.2987 7.2987 7.3706 7.3706 7.5207 7.5207 7.6386 7.6386 7.6525 7.6525 8.1851 8.1851 8.2315 8.2315 8.5172 8.5172 8.5686 8.5686 10.5934 10.5934 14.0666 14.0666 14.6057 14.6057 15.2588 15.2588 k = 0.3684 0.2300 0.8569 ( 3555 PWs) bands (ev): -17.1156 -17.1156 -4.0371 -4.0371 -2.2931 -2.2931 -2.1064 -2.1064 -1.5690 -1.5690 0.2698 0.2698 4.9349 4.9349 5.1719 5.1719 6.1010 6.1010 6.7807 6.7807 6.9169 6.9169 7.1824 7.1824 7.2982 7.2982 7.3710 7.3710 7.5176 7.5176 7.6350 7.6350 7.6513 7.6513 8.1835 8.1835 8.2352 8.2352 8.5160 8.5160 8.5769 8.5769 10.6465 10.6465 13.9935 13.9935 14.5187 14.5187 15.2216 15.2216 k = 0.3816 0.2383 0.8472 ( 3553 PWs) bands (ev): -17.1157 -17.1157 -4.0376 -4.0376 -2.3015 -2.3015 -2.1063 -2.1063 -1.5582 -1.5582 0.2691 0.2691 4.9419 4.9419 5.1882 5.1882 6.0840 6.0840 6.7705 6.7705 6.9212 6.9212 7.1853 7.1853 7.2975 7.2975 7.3714 7.3714 7.5140 7.5140 7.6308 7.6308 7.6503 7.6503 8.1820 8.1820 8.2388 8.2388 8.5134 8.5134 8.5883 8.5883 10.7009 10.7009 13.9262 13.9262 14.4268 14.4268 15.1933 15.1933 k = 0.3947 0.2465 0.8375 ( 3549 PWs) bands (ev): -17.1159 -17.1159 -4.0382 -4.0382 -2.3100 -2.3100 -2.1070 -2.1070 -1.5459 -1.5459 0.2676 0.2676 4.9522 4.9522 5.2040 5.2040 6.0672 6.0672 6.7600 6.7600 6.9248 6.9248 7.1883 7.1883 7.2966 7.2966 7.3719 7.3719 7.5100 7.5100 7.6261 7.6261 7.6495 7.6495 8.1807 8.1807 8.2424 8.2424 8.5096 8.5096 8.6024 8.6024 10.7551 10.7551 13.8649 13.8649 14.3334 14.3334 15.1733 15.1733 k = 0.4079 0.2547 0.8278 ( 3547 PWs) bands (ev): -17.1161 -17.1161 -4.0389 -4.0389 -2.3186 -2.3186 -2.1086 -2.1086 -1.5321 -1.5321 0.2653 0.2653 4.9660 4.9660 5.2192 5.2192 6.0510 6.0510 6.7492 6.7492 6.9279 6.9279 7.1912 7.1912 7.2954 7.2954 7.3725 7.3725 7.5054 7.5054 7.6207 7.6207 7.6488 7.6488 8.1794 8.1794 8.2461 8.2461 8.5051 8.5051 8.6189 8.6189 10.8077 10.8077 13.8098 13.8098 14.2413 14.2413 15.1602 15.1602 k = 0.4211 0.2629 0.8181 ( 3550 PWs) bands (ev): -17.1164 -17.1164 -4.0396 -4.0396 -2.3273 -2.3273 -2.1108 -2.1108 -1.5167 -1.5167 0.2620 0.2620 4.9830 4.9830 5.2339 5.2339 6.0357 6.0357 6.7379 6.7379 6.9301 6.9301 7.1939 7.1939 7.2942 7.2942 7.3731 7.3731 7.5005 7.5005 7.6150 7.6150 7.6481 7.6481 8.1784 8.1784 8.2498 8.2498 8.5000 8.5000 8.6374 8.6374 10.8574 10.8574 13.7611 13.7611 14.1535 14.1535 15.1517 15.1517 k = 0.4342 0.2711 0.8085 ( 3551 PWs) bands (ev): -17.1166 -17.1166 -4.0403 -4.0403 -2.3362 -2.3362 -2.1135 -2.1135 -1.4999 -1.4999 0.2576 0.2576 5.0031 5.0031 5.2478 5.2478 6.0216 6.0216 6.7264 6.7264 6.9317 6.9317 7.1966 7.1966 7.2928 7.2928 7.3738 7.3738 7.4951 7.4951 7.6090 7.6090 7.6476 7.6476 8.1776 8.1776 8.2537 8.2537 8.4945 8.4945 8.6576 8.6576 10.9026 10.9026 13.7188 13.7188 14.0723 14.0723 15.1460 15.1460 k = 0.4474 0.2793 0.7988 ( 3553 PWs) bands (ev): -17.1169 -17.1169 -4.0411 -4.0411 -2.3454 -2.3454 -2.1166 -2.1166 -1.4818 -1.4818 0.2523 0.2523 5.0261 5.0261 5.2611 5.2611 6.0091 6.0091 6.7146 6.7146 6.9325 6.9325 7.1990 7.1990 7.2914 7.2914 7.3745 7.3745 7.4896 7.4896 7.6028 7.6028 7.6472 7.6472 8.1770 8.1770 8.2579 8.2579 8.4886 8.4886 8.6792 8.6792 10.9420 10.9420 13.6833 13.6833 13.9998 13.9998 15.1412 15.1412 k = 0.4605 0.2875 0.7891 ( 3555 PWs) bands (ev): -17.1172 -17.1172 -4.0419 -4.0419 -2.3548 -2.3548 -2.1199 -2.1199 -1.4625 -1.4625 0.2459 0.2459 5.0516 5.0516 5.2737 5.2737 5.9984 5.9984 6.7026 6.7026 6.9324 6.9324 7.2011 7.2011 7.2898 7.2898 7.3753 7.3753 7.4839 7.4839 7.5967 7.5967 7.6469 7.6469 8.1766 8.1766 8.2626 8.2626 8.4826 8.4826 8.7021 8.7021 10.9743 10.9743 13.6546 13.6546 13.9380 13.9380 15.1354 15.1354 k = 0.4737 0.2958 0.7794 ( 3553 PWs) bands (ev): -17.1175 -17.1175 -4.0428 -4.0428 -2.3644 -2.3644 -2.1233 -2.1233 -1.4420 -1.4420 0.2384 0.2384 5.0791 5.0791 5.2855 5.2855 5.9896 5.9896 6.6904 6.6904 6.9317 6.9317 7.2030 7.2030 7.2883 7.2883 7.3761 7.3761 7.4781 7.4781 7.5906 7.5906 7.6466 7.6466 8.1763 8.1763 8.2678 8.2678 8.4766 8.4766 8.7257 8.7257 10.9984 10.9984 13.6329 13.6329 13.8881 13.8881 15.1272 15.1272 k = 0.4868 0.3040 0.7697 ( 3549 PWs) bands (ev): -17.1178 -17.1178 -4.0437 -4.0437 -2.3745 -2.3745 -2.1264 -2.1264 -1.4205 -1.4205 0.2299 0.2299 5.1083 5.1083 5.2967 5.2967 5.9830 5.9830 6.6783 6.6783 6.9300 6.9300 7.2046 7.2046 7.2868 7.2868 7.3768 7.3768 7.4724 7.4724 7.5847 7.5847 7.6465 7.6465 8.1762 8.1762 8.2735 8.2735 8.4708 8.4708 8.7500 8.7500 11.0134 11.0134 13.6182 13.6182 13.8514 13.8514 15.1152 15.1152 k = 0.5000 0.3122 0.7600 ( 3552 PWs) bands (ev): -17.1181 -17.1181 -4.0446 -4.0446 -2.3848 -2.3848 -2.1293 -2.1293 -1.3981 -1.3981 0.2205 0.2205 5.1384 5.1384 5.3073 5.3073 5.9787 5.9787 6.6663 6.6663 6.9275 6.9275 7.2058 7.2058 7.2853 7.2853 7.3776 7.3776 7.4670 7.4670 7.5791 7.5791 7.6464 7.6464 8.1760 8.1760 8.2796 8.2796 8.4656 8.4656 8.7745 8.7745 11.0190 11.0190 13.6108 13.6108 13.8284 13.8284 15.0984 15.0984 k = 0.5000 0.3122 0.7600 ( 3552 PWs) bands (ev): -17.1181 -17.1181 -4.0446 -4.0446 -2.3848 -2.3848 -2.1293 -2.1293 -1.3981 -1.3981 0.2205 0.2205 5.1384 5.1384 5.3073 5.3073 5.9787 5.9787 6.6663 6.6663 6.9275 6.9275 7.2058 7.2058 7.2853 7.2853 7.3776 7.3776 7.4670 7.4670 7.5791 7.5791 7.6464 7.6464 8.1760 8.1760 8.2796 8.2796 8.4656 8.4656 8.7745 8.7745 11.0190 11.0190 13.6108 13.6108 13.8284 13.8284 15.0984 15.0984 k = 0.5000 0.3122 0.7415 ( 3554 PWs) bands (ev): -17.1188 -17.1188 -4.0463 -4.0463 -2.4047 -2.4047 -2.1343 -2.1343 -1.3546 -1.3546 0.2013 0.2013 5.1982 5.1982 5.3283 5.3283 5.9723 5.9723 6.6423 6.6423 6.9215 6.9215 7.2075 7.2075 7.2825 7.2825 7.3792 7.3792 7.4570 7.4570 7.5691 7.5691 7.6461 7.6461 8.1761 8.1761 8.2925 8.2925 8.4583 8.4583 8.8230 8.8230 11.0208 11.0208 13.6036 13.6036 13.7921 13.7921 15.0529 15.0529 k = 0.5000 0.3122 0.7230 ( 3550 PWs) bands (ev): -17.1196 -17.1196 -4.0481 -4.0481 -2.4238 -2.4238 -2.1391 -2.1391 -1.3113 -1.3113 0.1817 0.1817 5.2602 5.2602 5.3521 5.3521 5.9652 5.9652 6.6160 6.6160 6.9145 6.9145 7.2088 7.2088 7.2796 7.2796 7.3815 7.3815 7.4470 7.4470 7.5600 7.5600 7.6459 7.6459 8.1768 8.1768 8.3070 8.3070 8.4548 8.4548 8.8743 8.8743 11.0232 11.0232 13.5966 13.5966 13.7457 13.7457 14.9580 14.9580 k = 0.5000 0.3122 0.7044 ( 3548 PWs) bands (ev): -17.1203 -17.1203 -4.0498 -4.0498 -2.4418 -2.4418 -2.1439 -2.1439 -1.2687 -1.2687 0.1620 0.1620 5.3214 5.3214 5.3811 5.3811 5.9572 5.9572 6.5876 6.5876 6.9065 6.9065 7.2093 7.2093 7.2765 7.2765 7.3844 7.3844 7.4373 7.4373 7.5520 7.5520 7.6457 7.6457 8.1782 8.1782 8.3234 8.3234 8.4554 8.4554 8.9281 8.9281 11.0266 11.0266 13.5899 13.5899 13.6908 13.6908 14.8079 14.8079 k = 0.5000 0.3122 0.6859 ( 3556 PWs) bands (ev): -17.1212 -17.1212 -4.0514 -4.0514 -2.4588 -2.4588 -2.1487 -2.1487 -1.2272 -1.2272 0.1424 0.1424 5.3736 5.3736 5.4229 5.4229 5.9483 5.9483 6.5577 6.5577 6.8974 6.8974 7.2091 7.2091 7.2733 7.2733 7.3883 7.3883 7.4281 7.4281 7.5451 7.5451 7.6455 7.6455 8.1803 8.1803 8.3420 8.3420 8.4605 8.4605 8.9842 8.9842 11.0308 11.0308 13.5828 13.5828 13.6299 13.6299 14.6431 14.6431 k = 0.5000 0.3122 0.6673 ( 3552 PWs) bands (ev): -17.1221 -17.1221 -4.0529 -4.0529 -2.4745 -2.4745 -2.1534 -2.1534 -1.1872 -1.1872 0.1232 0.1232 5.4110 5.4110 5.4825 5.4825 5.9383 5.9383 6.5269 6.5269 6.8874 6.8874 7.2078 7.2078 7.2699 7.2699 7.3932 7.3932 7.4198 7.4198 7.5395 7.5395 7.6454 7.6454 8.1832 8.1832 8.3632 8.3632 8.4701 8.4701 9.0426 9.0426 11.0362 11.0362 13.5553 13.5553 13.5849 13.5849 14.4724 14.4724 k = 0.5000 0.3122 0.6488 ( 3546 PWs) bands (ev): -17.1230 -17.1230 -4.0542 -4.0542 -2.4890 -2.4890 -2.1582 -2.1582 -1.1490 -1.1490 0.1047 0.1047 5.4432 5.4432 5.5498 5.5498 5.9272 5.9272 6.4959 6.4959 6.8765 6.8765 7.2053 7.2053 7.2663 7.2663 7.3992 7.3992 7.4126 7.4126 7.5352 7.5352 7.6454 7.6454 8.1867 8.1867 8.3871 8.3871 8.4844 8.4844 9.1030 9.1030 11.0428 11.0428 13.4869 13.4869 13.5778 13.5778 14.2983 14.2983 k = 0.5000 0.3122 0.6303 ( 3542 PWs) bands (ev): -17.1240 -17.1240 -4.0553 -4.0553 -2.5022 -2.5022 -2.1630 -2.1630 -1.1129 -1.1129 0.0869 0.0869 5.4749 5.4749 5.6191 5.6191 5.9148 5.9148 6.4655 6.4655 6.8648 6.8648 7.2013 7.2013 7.2626 7.2626 7.4055 7.4055 7.4076 7.4076 7.5322 7.5322 7.6455 7.6455 8.1907 8.1907 8.4141 8.4141 8.5035 8.5035 9.1653 9.1653 11.0506 11.0506 13.4134 13.4134 13.5746 13.5746 14.1221 14.1221 k = 0.5000 0.3122 0.6117 ( 3546 PWs) bands (ev): -17.1250 -17.1250 -4.0561 -4.0561 -2.5140 -2.5140 -2.1677 -2.1677 -1.0793 -1.0793 0.0701 0.0701 5.5075 5.5075 5.6883 5.6883 5.9012 5.9012 6.4365 6.4365 6.8523 6.8523 7.1958 7.1958 7.2586 7.2586 7.4018 7.4018 7.4152 7.4152 7.5305 7.5305 7.6457 7.6457 8.1950 8.1950 8.4445 8.4445 8.5271 8.5271 9.2293 9.2293 11.0600 11.0600 13.3382 13.3382 13.5731 13.5731 13.9447 13.9447 k = 0.5000 0.3122 0.5932 ( 3546 PWs) bands (ev): -17.1261 -17.1261 -4.0567 -4.0567 -2.5245 -2.5245 -2.1724 -2.1724 -1.0485 -1.0485 0.0543 0.0543 5.5413 5.5413 5.7561 5.7561 5.8866 5.8866 6.4096 6.4096 6.8392 6.8392 7.1887 7.1887 7.2546 7.2546 7.3987 7.3987 7.4249 7.4249 7.5302 7.5302 7.6462 7.6462 8.1995 8.1995 8.4787 8.4787 8.5552 8.5552 9.2950 9.2950 11.0709 11.0709 13.2625 13.2625 13.5731 13.5731 13.7669 13.7669 k = 0.5000 0.3122 0.5747 ( 3542 PWs) bands (ev): -17.1272 -17.1272 -4.0570 -4.0570 -2.5337 -2.5337 -2.1770 -2.1770 -1.0208 -1.0208 0.0398 0.0398 5.5763 5.5763 5.8193 5.8193 5.8736 5.8736 6.3855 6.3855 6.8255 6.8255 7.1801 7.1801 7.2505 7.2505 7.3971 7.3971 7.4358 7.4358 7.5311 7.5311 7.6470 7.6470 8.2041 8.2041 8.5169 8.5169 8.5875 8.5875 9.3623 9.3623 11.0835 11.0835 13.1871 13.1871 13.5727 13.5727 13.5914 13.5914 k = 0.5000 0.3122 0.5561 ( 3534 PWs) bands (ev): -17.1283 -17.1283 -4.0569 -4.0569 -2.5416 -2.5416 -2.1814 -2.1814 -0.9964 -0.9964 0.0266 0.0266 5.6127 5.6127 5.8427 5.8427 5.8966 5.8966 6.3647 6.3647 6.8114 6.8114 7.1703 7.1703 7.2463 7.2463 7.3969 7.3969 7.4478 7.4478 7.5334 7.5334 7.6483 7.6483 8.2086 8.2086 8.5592 8.5592 8.6238 8.6238 9.4311 9.4311 11.0979 11.0979 13.1128 13.1128 13.4116 13.4116 13.5791 13.5791 k = 0.5000 0.3122 0.5376 ( 3534 PWs) bands (ev): -17.1295 -17.1295 -4.0566 -4.0566 -2.5483 -2.5483 -2.1855 -2.1855 -0.9755 -0.9755 0.0147 0.0147 5.6503 5.6503 5.8273 5.8273 5.9546 5.9546 6.3475 6.3475 6.7969 6.7969 7.1594 7.1594 7.2418 7.2418 7.3979 7.3979 7.4605 7.4605 7.5369 7.5369 7.6502 7.6502 8.2130 8.2130 8.6058 8.6058 8.6638 8.6638 9.5012 9.5012 11.1143 11.1143 13.0399 13.0399 13.2359 13.2359 13.5847 13.5847 k = 0.5000 0.3122 0.5190 ( 3534 PWs) bands (ev): -17.1306 -17.1306 -4.0558 -4.0558 -2.5537 -2.5537 -2.1893 -2.1893 -0.9584 -0.9584 0.0041 0.0041 5.6891 5.6891 5.8082 5.8082 6.0121 6.0121 6.3343 6.3343 6.7823 6.7823 7.1477 7.1477 7.2371 7.2371 7.4000 7.4000 7.4737 7.4737 7.5419 7.5419 7.6528 7.6528 8.2172 8.2172 8.6567 8.6567 8.7071 8.7071 9.5725 9.5725 11.1326 11.1326 12.9680 12.9680 13.0629 13.0629 13.5924 13.5924 k = 0.5000 0.3122 0.5005 ( 3538 PWs) bands (ev): -17.1318 -17.1318 -4.0548 -4.0548 -2.5579 -2.5579 -2.1928 -2.1928 -0.9452 -0.9452 -0.0052 -0.0052 5.7289 5.7289 5.7884 5.7884 6.0665 6.0665 6.3249 6.3249 6.7675 6.7675 7.1355 7.1355 7.2320 7.2320 7.4030 7.4030 7.4869 7.4869 7.5484 7.5484 7.6564 7.6564 8.2213 8.2213 8.7117 8.7117 8.7534 8.7534 9.6450 9.6450 11.1529 11.1529 12.8748 12.8748 12.9157 12.9157 13.6024 13.6024 k = 0.5000 0.3122 0.4820 ( 3540 PWs) bands (ev): -17.1330 -17.1330 -4.0534 -4.0534 -2.5610 -2.5610 -2.1957 -2.1957 -0.9360 -0.9360 -0.0131 -0.0131 5.7640 5.7640 5.7743 5.7743 6.1171 6.1171 6.3195 6.3195 6.7527 6.7527 7.1230 7.1230 7.2266 7.2266 7.4067 7.4067 7.4997 7.4997 7.5568 7.5568 7.6613 7.6613 8.2252 8.2252 8.7705 8.7705 8.8026 8.8026 9.7185 9.7185 11.1752 11.1752 12.7121 12.7121 12.8432 12.8432 13.6146 13.6146 k = 0.5000 0.3122 0.4634 ( 3540 PWs) bands (ev): -17.1342 -17.1342 -4.0517 -4.0517 -2.5629 -2.5629 -2.1981 -2.1981 -0.9308 -0.9308 -0.0199 -0.0199 5.7477 5.7477 5.8130 5.8130 6.1637 6.1637 6.3178 6.3178 6.7380 6.7380 7.1106 7.1106 7.2206 7.2206 7.4108 7.4108 7.5116 7.5116 7.5674 7.5674 7.6678 7.6678 8.2290 8.2290 8.8323 8.8323 8.8547 8.8547 9.7929 9.7929 11.1996 11.1996 12.5443 12.5443 12.7818 12.7818 13.6292 13.6292 k = 0.5000 0.3122 0.4449 ( 3540 PWs) bands (ev): -17.1354 -17.1354 -4.0497 -4.0497 -2.5637 -2.5637 -2.1998 -2.1998 -0.9298 -0.9298 -0.0256 -0.0256 5.7289 5.7289 5.8558 5.8558 6.2062 6.2062 6.3197 6.3197 6.7235 6.7235 7.0983 7.0983 7.2141 7.2141 7.4150 7.4150 7.5222 7.5222 7.5801 7.5801 7.6760 7.6760 8.2325 8.2325 8.8942 8.8942 8.9118 8.9118 9.8681 9.8681 11.2257 11.2257 12.3782 12.3782 12.7252 12.7252 13.6462 13.6462 k = 0.5000 0.3122 0.4264 ( 3542 PWs) bands (ev): -17.1366 -17.1366 -4.0474 -4.0474 -2.5634 -2.5634 -2.2008 -2.2008 -0.9329 -0.9329 -0.0301 -0.0301 5.7111 5.7111 5.8995 5.8995 6.2446 6.2446 6.3251 6.3251 6.7092 6.7092 7.0863 7.0863 7.2071 7.2071 7.4192 7.4192 7.5318 7.5318 7.5945 7.5945 7.6865 7.6865 8.2359 8.2359 8.9521 8.9521 8.9769 8.9769 9.9439 9.9439 11.2535 11.2535 12.2147 12.2147 12.6732 12.6732 13.6652 13.6652 k = 0.5000 0.3122 0.4078 ( 3548 PWs) bands (ev): -17.1378 -17.1378 -4.0449 -4.0449 -2.5621 -2.5621 -2.2009 -2.2009 -0.9400 -0.9400 -0.0338 -0.0338 5.6947 5.6947 5.9438 5.9438 6.2790 6.2790 6.3337 6.3337 6.6952 6.6952 7.0746 7.0746 7.1995 7.1995 7.4229 7.4229 7.5407 7.5407 7.6101 7.6101 7.6994 7.6994 8.2391 8.2391 9.0076 9.0076 9.0476 9.0476 10.0201 10.0201 11.2826 11.2826 12.0540 12.0540 12.6258 12.6258 13.6846 13.6846 k = 0.5000 0.3122 0.3893 ( 3552 PWs) bands (ev): -17.1390 -17.1390 -4.0421 -4.0421 -2.5597 -2.5597 -2.2001 -2.2001 -0.9511 -0.9511 -0.0365 -0.0365 5.6797 5.6797 5.9887 5.9887 6.3096 6.3096 6.3456 6.3456 6.6815 6.6815 7.0635 7.0635 7.1914 7.1914 7.4258 7.4258 7.5495 7.5495 7.6264 7.6264 7.7152 7.7152 8.2421 8.2421 9.0622 9.0622 9.1210 9.1210 10.0966 10.0966 11.3123 11.3123 11.8966 11.8966 12.5832 12.5832 13.6417 13.6417 k = 0.5000 0.3122 0.3707 ( 3554 PWs) bands (ev): -17.1401 -17.1401 -4.0392 -4.0392 -2.5563 -2.5563 -2.1982 -2.1982 -0.9661 -0.9661 -0.0385 -0.0385 5.6663 5.6663 6.0339 6.0339 6.3363 6.3363 6.3607 6.3607 6.6683 6.6683 7.0529 7.0529 7.1827 7.1827 7.4276 7.4276 7.5585 7.5585 7.6429 7.6429 7.7337 7.7337 8.2451 8.2451 9.1160 9.1160 9.1959 9.1959 10.1732 10.1732 11.3417 11.3417 11.7427 11.7427 12.5454 12.5454 13.5626 13.5626 k = 0.5000 0.3122 0.3522 ( 3558 PWs) bands (ev): -17.1413 -17.1413 -4.0362 -4.0362 -2.5521 -2.5521 -2.1952 -2.1952 -0.9848 -0.9848 -0.0398 -0.0398 5.6545 5.6545 6.0792 6.0792 6.3596 6.3596 6.3789 6.3789 6.6555 6.6555 7.0429 7.0429 7.1735 7.1735 7.4283 7.4283 7.5680 7.5680 7.6595 7.6595 7.7549 7.7549 8.2479 8.2479 9.1687 9.1687 9.2714 9.2714 10.2497 10.2497 11.3694 11.3694 11.5934 11.5934 12.5121 12.5121 13.4937 13.4937 k = 0.5000 0.3122 0.3337 ( 3558 PWs) bands (ev): -17.1424 -17.1424 -4.0331 -4.0331 -2.5469 -2.5469 -2.1909 -2.1909 -1.0071 -1.0071 -0.0405 -0.0405 5.6441 5.6441 6.1245 6.1245 6.3798 6.3798 6.3997 6.3997 6.6434 6.6434 7.0335 7.0335 7.1638 7.1638 7.4277 7.4277 7.5781 7.5781 7.6763 7.6763 7.7787 7.7787 8.2506 8.2506 9.2198 9.2198 9.3468 9.3468 10.3258 10.3258 11.3862 11.3862 11.4567 11.4567 12.4826 12.4826 13.4363 13.4363 k = 0.5000 0.3122 0.3151 ( 3554 PWs) bands (ev): -17.1435 -17.1435 -4.0300 -4.0300 -2.5410 -2.5410 -2.1852 -2.1852 -1.0327 -1.0327 -0.0406 -0.0406 5.6353 5.6353 6.1696 6.1696 6.3979 6.3979 6.4225 6.4225 6.6318 6.6318 7.0247 7.0247 7.1537 7.1537 7.4256 7.4256 7.5889 7.5889 7.6934 7.6934 7.8046 7.8046 8.2532 8.2532 9.2687 9.2687 9.4213 9.4213 10.4012 10.4012 11.2933 11.2933 11.4304 11.4304 12.4560 12.4560 13.3747 13.3747 k = 0.5000 0.3122 0.2966 ( 3550 PWs) bands (ev): -17.1445 -17.1445 -4.0268 -4.0268 -2.5344 -2.5344 -2.1779 -2.1779 -1.0616 -1.0616 -0.0403 -0.0403 5.6277 5.6277 6.2142 6.2142 6.4142 6.4142 6.4468 6.4468 6.6208 6.6208 7.0165 7.0165 7.1432 7.1432 7.4223 7.4223 7.6001 7.6001 7.7112 7.7112 7.8324 7.8324 8.2556 8.2556 9.3151 9.3151 9.4944 9.4944 10.4757 10.4757 11.1577 11.1577 11.4466 11.4466 12.4304 12.4304 13.2870 13.2870 k = 0.5000 0.3122 0.2781 ( 3550 PWs) bands (ev): -17.1455 -17.1455 -4.0237 -4.0237 -2.5272 -2.5272 -2.1691 -2.1691 -1.0933 -1.0933 -0.0396 -0.0396 5.6213 5.6213 6.2580 6.2580 6.4286 6.4286 6.4727 6.4727 6.6106 6.6106 7.0089 7.0089 7.1323 7.1323 7.4176 7.4176 7.6116 7.6116 7.7298 7.7298 7.8617 7.8617 8.2581 8.2581 9.3583 9.3583 9.5656 9.5656 10.5488 10.5488 11.0242 11.0242 11.4594 11.4594 12.4032 12.4032 13.2079 13.2079 k = 0.5000 0.3122 0.2595 ( 3554 PWs) bands (ev): -17.1465 -17.1465 -4.0207 -4.0207 -2.5196 -2.5196 -2.1584 -2.1584 -1.1277 -1.1277 -0.0385 -0.0385 5.6160 5.6160 6.3009 6.3009 6.4413 6.4413 6.4996 6.4996 6.6014 6.6014 7.0019 7.0019 7.1213 7.1213 7.4117 7.4117 7.6232 7.6232 7.7493 7.7493 7.8923 7.8923 8.2605 8.2605 9.3981 9.3981 9.6345 9.6345 10.6200 10.6200 10.8951 10.8951 11.4660 11.4660 12.3713 12.3713 13.1451 13.1451 k = 0.5000 0.3122 0.2410 ( 3542 PWs) bands (ev): -17.1474 -17.1474 -4.0178 -4.0178 -2.5117 -2.5117 -2.1458 -2.1458 -1.1645 -1.1645 -0.0372 -0.0372 5.6115 5.6115 6.3426 6.3426 6.4526 6.4526 6.5271 6.5271 6.5934 6.5934 6.9956 6.9956 7.1101 7.1101 7.4049 7.4049 7.6348 7.6348 7.7700 7.7700 7.9238 7.9238 8.2630 8.2630 9.4340 9.4340 9.7006 9.7006 10.6880 10.6880 10.7722 10.7722 11.4656 11.4656 12.3316 12.3316 13.1031 13.1031 k = 0.5000 0.3122 0.2224 ( 3532 PWs) bands (ev): -17.1483 -17.1483 -4.0151 -4.0151 -2.5037 -2.5037 -2.1312 -2.1312 -1.2034 -1.2034 -0.0357 -0.0357 5.6079 5.6079 6.3826 6.3826 6.4626 6.4626 6.5528 6.5528 6.5888 6.5888 6.9899 6.9899 7.0990 7.0990 7.3972 7.3972 7.6460 7.6460 7.7916 7.7916 7.9557 7.9557 8.2656 8.2656 9.4658 9.4658 9.7637 9.7637 10.6494 10.6494 10.7587 10.7587 11.4582 11.4582 12.2824 12.2824 13.0850 13.0850 k = 0.5000 0.3122 0.2039 ( 3532 PWs) bands (ev): -17.1491 -17.1491 -4.0125 -4.0125 -2.4958 -2.4958 -2.1145 -2.1145 -1.2441 -1.2441 -0.0340 -0.0340 5.6049 5.6049 6.4207 6.4207 6.4715 6.4715 6.5661 6.5661 6.5976 6.5976 6.9849 6.9849 7.0880 7.0880 7.3885 7.3885 7.6567 7.6567 7.8143 7.8143 7.9876 7.9876 8.2683 8.2683 9.4935 9.4935 9.8236 9.8236 10.5371 10.5371 10.8215 10.8215 11.4445 11.4445 12.2243 12.2243 13.0911 13.0911 k = 0.5000 0.3122 0.1854 ( 3522 PWs) bands (ev): -17.1499 -17.1499 -4.0101 -4.0101 -2.4881 -2.4881 -2.0955 -2.0955 -1.2862 -1.2862 -0.0322 -0.0322 5.6024 5.6024 6.4558 6.4558 6.4802 6.4802 6.5646 6.5646 6.6220 6.6220 6.9805 6.9805 7.0773 7.0773 7.3793 7.3793 7.6668 7.6668 7.8378 7.8378 8.0191 8.0191 8.2715 8.2715 9.5170 9.5170 9.8800 9.8800 10.4304 10.4304 10.8816 10.8816 11.4256 11.4256 12.1599 12.1599 13.1196 13.1196 k = 0.5000 0.3122 0.1668 ( 3518 PWs) bands (ev): -17.1506 -17.1506 -4.0079 -4.0079 -2.4808 -2.4808 -2.0742 -2.0742 -1.3295 -1.3295 -0.0304 -0.0304 5.6005 5.6005 6.4806 6.4806 6.4954 6.4954 6.5608 6.5608 6.6493 6.6493 6.9767 6.9767 7.0671 7.0671 7.3695 7.3695 7.6761 7.6761 7.8619 7.8619 8.0494 8.0494 8.2751 8.2751 9.5365 9.5365 9.9328 9.9328 10.3304 10.3304 10.9376 10.9376 11.4028 11.4028 12.0923 12.0923 13.1680 13.1680 k = 0.5000 0.3122 0.1483 ( 3530 PWs) bands (ev): -17.1512 -17.1512 -4.0060 -4.0060 -2.4739 -2.4739 -2.0508 -2.0508 -1.3735 -1.3735 -0.0286 -0.0286 5.5988 5.5988 6.4888 6.4888 6.5222 6.5222 6.5583 6.5583 6.6760 6.6760 6.9734 6.9734 7.0573 7.0573 7.3594 7.3594 7.6845 7.6845 7.8862 7.8862 8.0776 8.0776 8.2794 8.2794 9.5522 9.5522 9.9816 9.9816 10.2378 10.2378 10.9887 10.9887 11.3777 11.3777 12.0247 12.0247 13.2332 13.2332 k = 0.5000 0.3122 0.1298 ( 3524 PWs) bands (ev): -17.1518 -17.1518 -4.0042 -4.0042 -2.4677 -2.4677 -2.0252 -2.0252 -1.4179 -1.4179 -0.0269 -0.0269 5.5975 5.5975 6.4938 6.4938 6.5419 6.5419 6.5631 6.5631 6.7015 6.7015 6.9709 6.9709 7.0485 7.0485 7.3493 7.3493 7.6922 7.6922 7.9103 7.9103 8.1031 8.1031 8.2849 8.2849 9.5643 9.5643 10.0262 10.0262 10.1535 10.1535 11.0342 11.0342 11.3521 11.3521 11.9599 11.9599 13.3126 13.3126 k = 0.5000 0.3122 0.1112 ( 3532 PWs) bands (ev): -17.1523 -17.1523 -4.0027 -4.0027 -2.4622 -2.4622 -1.9977 -1.9977 -1.4621 -1.4621 -0.0253 -0.0253 5.5965 5.5965 6.4972 6.4972 6.5456 6.5456 6.5819 6.5819 6.7248 6.7248 6.9690 6.9690 7.0404 7.0404 7.3393 7.3393 7.6988 7.6988 7.9337 7.9337 8.1248 8.1248 8.2916 8.2916 9.5734 9.5734 10.0624 10.0624 10.0820 10.0820 11.0731 11.0731 11.3280 11.3280 11.9000 11.9000 13.4035 13.4035 k = 0.5000 0.3122 0.0927 ( 3520 PWs) bands (ev): -17.1527 -17.1527 -4.0015 -4.0015 -2.4575 -2.4575 -1.9686 -1.9686 -1.5057 -1.5057 -0.0239 -0.0239 5.5957 5.5957 6.4997 6.4997 6.5455 6.5455 6.6021 6.6021 6.7456 6.7456 6.9679 6.9679 7.0334 7.0334 7.3300 7.3300 7.7045 7.7045 7.9557 7.9557 8.1421 8.1421 8.2997 8.2997 9.5798 9.5798 10.0103 10.0103 10.1035 10.1035 11.1042 11.1042 11.3072 11.3072 11.8468 11.8468 13.5030 13.5030 k = 0.5000 0.3122 0.0741 ( 3516 PWs) bands (ev): -17.1530 -17.1530 -4.0004 -4.0004 -2.4536 -2.4536 -1.9387 -1.9387 -1.5477 -1.5477 -0.0227 -0.0227 5.5951 5.5951 6.5012 6.5012 6.5453 6.5453 6.6195 6.6195 6.7633 6.7633 6.9672 6.9672 7.0276 7.0276 7.3215 7.3215 7.7092 7.7092 7.9755 7.9755 8.1550 8.1550 8.3084 8.3084 9.5842 9.5842 9.9551 9.9551 10.1333 10.1333 11.1265 11.1265 11.2919 11.2919 11.8016 11.8016 13.6076 13.6076 k = 0.5000 0.3122 0.0556 ( 3518 PWs) bands (ev): -17.1533 -17.1533 -3.9996 -3.9996 -2.4505 -2.4505 -1.9089 -1.9089 -1.5870 -1.5870 -0.0217 -0.0217 5.5947 5.5947 6.5020 6.5020 6.5454 6.5454 6.6333 6.6333 6.7774 6.7774 6.9671 6.9671 7.0230 7.0230 7.3143 7.3143 7.7128 7.7128 7.9922 7.9922 8.1636 8.1636 8.3169 8.3169 9.5870 9.5870 9.9108 9.9108 10.1575 10.1575 11.1395 11.1395 11.2832 11.2832 11.7654 11.7654 13.7110 13.7110 k = 0.5000 0.3122 0.0371 ( 3528 PWs) bands (ev): -17.1535 -17.1535 -3.9991 -3.9991 -2.4483 -2.4483 -1.8815 -1.8815 -1.6213 -1.6213 -0.0210 -0.0210 5.5943 5.5943 6.5023 6.5023 6.5457 6.5457 6.6432 6.6432 6.7877 6.7877 6.9670 6.9670 7.0196 7.0196 7.3088 7.3088 7.7154 7.7154 8.0051 8.0051 8.1689 8.1689 8.3241 8.3241 9.5885 9.5885 9.8786 9.8786 10.1753 10.1753 11.1449 11.1449 11.2802 11.2802 11.7391 11.7391 13.8023 13.8023 k = 0.5000 0.3122 0.0185 ( 3524 PWs) bands (ev): -17.1536 -17.1536 -3.9987 -3.9987 -2.4470 -2.4470 -1.8606 -1.8606 -1.6464 -1.6464 -0.0205 -0.0205 5.5941 5.5941 6.5024 6.5024 6.5459 6.5459 6.6493 6.6493 6.7940 6.7940 6.9672 6.9672 7.0177 7.0177 7.3053 7.3053 7.7169 7.7169 8.0132 8.0132 8.1716 8.1716 8.3289 8.3289 9.5893 9.5893 9.8590 9.8590 10.1862 10.1862 11.1462 11.1462 11.2801 11.2801 11.7230 11.7230 13.8623 13.8623 k = 0.5000 0.3122-0.0000 ( 3528 PWs) bands (ev): -17.1537 -17.1537 -3.9986 -3.9986 -2.4465 -2.4465 -1.8523 -1.8523 -1.6560 -1.6560 -0.0204 -0.0204 5.5940 5.5940 6.5025 6.5025 6.5460 6.5460 6.6513 6.6513 6.7961 6.7961 6.9673 6.9673 7.0170 7.0170 7.3041 7.3041 7.7172 7.7172 8.0160 8.0160 8.1725 8.1725 8.3306 8.3306 9.5895 9.5895 9.8524 9.8524 10.1899 10.1899 11.1462 11.1462 11.2804 11.2804 11.7177 11.7177 13.8807 13.8807 k = 0.0000 0.0000 0.9441 ( 3552 PWs) bands (ev): -17.1148 -17.1148 -4.0340 -4.0340 -2.2429 -2.2429 -2.0687 -2.0687 -1.7032 -1.7032 0.3313 0.3313 4.8216 4.8216 5.2092 5.2092 6.0082 6.0082 6.7706 6.7706 6.9478 6.9478 7.1892 7.1892 7.3020 7.3020 7.3741 7.3741 7.5265 7.5265 7.6466 7.6466 7.6621 7.6621 8.1913 8.1913 8.2137 8.2137 8.5110 8.5110 8.5761 8.5761 11.0176 11.0176 13.6563 13.6563 13.8139 13.8139 15.3380 15.3380 k = 0.0156 0.0098 0.9441 ( 3562 PWs) bands (ev): -17.1148 -17.1148 -4.0340 -4.0340 -2.2429 -2.2429 -2.0694 -2.0694 -1.7021 -1.7021 0.3306 0.3306 4.8224 4.8224 5.2083 5.2083 6.0099 6.0099 6.7710 6.7710 6.9473 6.9473 7.1891 7.1891 7.3019 7.3019 7.3740 7.3740 7.5264 7.5264 7.6466 7.6466 7.6619 7.6619 8.1913 8.1913 8.2137 8.2137 8.5109 8.5109 8.5760 8.5760 11.0095 11.0095 13.6614 13.6614 13.8266 13.8266 15.3395 15.3395 k = 0.0312 0.0195 0.9441 ( 3558 PWs) bands (ev): -17.1148 -17.1148 -4.0341 -4.0341 -2.2428 -2.2428 -2.0713 -2.0713 -1.6991 -1.6991 0.3287 0.3287 4.8250 4.8250 5.2054 5.2054 6.0149 6.0149 6.7723 6.7723 6.9461 6.9461 7.1886 7.1886 7.3018 7.3018 7.3739 7.3739 7.5265 7.5265 7.6468 7.6468 7.6618 7.6618 8.1914 8.1914 8.2136 8.2136 8.5107 8.5107 8.5757 8.5757 10.9859 10.9859 13.6764 13.6764 13.8639 13.8639 15.3439 15.3439 k = 0.0469 0.0293 0.9441 ( 3556 PWs) bands (ev): -17.1148 -17.1148 -4.0341 -4.0341 -2.2428 -2.2428 -2.0745 -2.0745 -1.6944 -1.6944 0.3256 0.3256 4.8294 4.8294 5.2008 5.2008 6.0230 6.0230 6.7744 6.7744 6.9440 6.9440 7.1877 7.1877 7.3017 7.3017 7.3736 7.3736 7.5267 7.5267 7.6469 7.6469 7.6616 7.6616 8.1916 8.1916 8.2135 8.2135 8.5103 8.5103 8.5752 8.5752 10.9484 10.9484 13.7014 13.7014 13.9240 13.9240 15.3514 15.3514 k = 0.0625 0.0390 0.9441 ( 3556 PWs) bands (ev): -17.1148 -17.1148 -4.0341 -4.0341 -2.2427 -2.2427 -2.0786 -2.0786 -1.6880 -1.6880 0.3215 0.3215 4.8354 4.8354 5.1943 5.1943 6.0340 6.0340 6.7773 6.7773 6.9410 6.9410 7.1865 7.1865 7.3016 7.3016 7.3733 7.3733 7.5269 7.5269 7.6471 7.6471 7.6614 7.6614 8.1918 8.1918 8.2133 8.2133 8.5098 8.5098 8.5746 8.5746 10.8996 10.8996 13.7363 13.7363 14.0041 14.0041 15.3623 15.3623 k = 0.0781 0.0488 0.9441 ( 3556 PWs) bands (ev): -17.1148 -17.1148 -4.0342 -4.0342 -2.2426 -2.2426 -2.0835 -2.0835 -1.6804 -1.6804 0.3164 0.3164 4.8430 4.8430 5.1862 5.1862 6.0475 6.0475 6.7810 6.7810 6.9372 6.9372 7.1851 7.1851 7.3013 7.3013 7.3730 7.3730 7.5271 7.5271 7.6474 7.6474 7.6611 7.6611 8.1920 8.1920 8.2130 8.2130 8.5093 8.5093 8.5738 8.5738 10.8425 10.8425 13.7809 13.7809 14.1006 14.1006 15.3770 15.3770 k = 0.0938 0.0585 0.9441 ( 3552 PWs) bands (ev): -17.1148 -17.1148 -4.0342 -4.0342 -2.2425 -2.2425 -2.0888 -2.0888 -1.6719 -1.6719 0.3105 0.3105 4.8521 4.8521 5.1764 5.1764 6.0631 6.0631 6.7854 6.7854 6.9326 6.9326 7.1834 7.1834 7.3011 7.3011 7.3726 7.3726 7.5273 7.5273 7.6477 7.6477 7.6607 7.6607 8.1923 8.1923 8.2127 8.2127 8.5088 8.5088 8.5728 8.5728 10.7799 10.7799 13.8350 13.8350 14.2100 14.2100 15.3959 15.3959 k = 0.1094 0.0683 0.9441 ( 3554 PWs) bands (ev): -17.1148 -17.1148 -4.0343 -4.0343 -2.2424 -2.2424 -2.0944 -2.0944 -1.6628 -1.6628 0.3042 0.3042 4.8626 4.8626 5.1651 5.1651 6.0802 6.0802 6.7906 6.7906 6.9274 6.9274 7.1814 7.1814 7.3008 7.3008 7.3721 7.3721 7.5276 7.5276 7.6481 7.6481 7.6602 7.6602 8.1926 8.1926 8.2124 8.2124 8.5083 8.5083 8.5717 8.5717 10.7148 10.7148 13.8985 13.8985 14.3280 14.3280 15.4199 15.4199 k = 0.1250 0.0780 0.9441 ( 3554 PWs) bands (ev): -17.1148 -17.1148 -4.0344 -4.0344 -2.2422 -2.2422 -2.1001 -2.1001 -1.6536 -1.6536 0.2975 0.2975 4.8745 4.8745 5.1526 5.1526 6.0982 6.0982 6.7965 6.7965 6.9215 6.9215 7.1792 7.1792 7.3006 7.3006 7.3717 7.3717 7.5279 7.5279 7.6484 7.6484 7.6597 7.6597 8.1930 8.1930 8.2120 8.2120 8.5078 8.5078 8.5705 8.5705 10.6498 10.6498 13.9709 13.9709 14.4504 14.4504 15.4500 15.4500 k = 0.1406 0.0878 0.9441 ( 3546 PWs) bands (ev): -17.1148 -17.1148 -4.0344 -4.0344 -2.2420 -2.2420 -2.1055 -2.1055 -1.6446 -1.6446 0.2909 0.2909 4.8875 4.8875 5.1388 5.1388 6.1165 6.1165 6.8030 6.8030 6.9151 6.9151 7.1769 7.1769 7.3003 7.3003 7.3712 7.3712 7.5283 7.5283 7.6489 7.6489 7.6593 7.6593 8.1934 8.1934 8.2116 8.2116 8.5075 8.5075 8.5692 8.5692 10.5871 10.5871 14.0520 14.0520 14.5723 14.5723 15.4873 15.4873 k = 0.1562 0.0976 0.9441 ( 3542 PWs) bands (ev): -17.1148 -17.1148 -4.0345 -4.0345 -2.2419 -2.2419 -2.1106 -2.1106 -1.6360 -1.6360 0.2845 0.2845 4.9015 4.9015 5.1241 5.1241 6.1343 6.1343 6.8101 6.8101 6.9081 6.9081 7.1745 7.1745 7.2999 7.2999 7.3707 7.3707 7.5286 7.5286 7.6494 7.6494 7.6587 7.6587 8.1937 8.1937 8.2112 8.2112 8.5073 8.5073 8.5679 8.5679 10.5288 10.5288 14.1415 14.1415 14.6882 14.6882 15.5289 15.5289 k = 0.1719 0.1073 0.9441 ( 3538 PWs) bands (ev): -17.1148 -17.1148 -4.0345 -4.0345 -2.2417 -2.2417 -2.1152 -2.1152 -1.6283 -1.6283 0.2786 0.2786 4.9163 4.9163 5.1087 5.1087 6.1510 6.1510 6.8177 6.8177 6.9008 6.9008 7.1722 7.1722 7.2996 7.2996 7.3702 7.3702 7.5289 7.5289 7.6500 7.6500 7.6581 7.6581 8.1940 8.1940 8.2108 8.2108 8.5072 8.5072 8.5667 8.5667 10.4766 10.4766 14.2390 14.2390 14.7925 14.7925 15.5257 15.5257 k = 0.1875 0.1171 0.9441 ( 3544 PWs) bands (ev): -17.1148 -17.1148 -4.0346 -4.0346 -2.2415 -2.2415 -2.1191 -2.1191 -1.6216 -1.6216 0.2734 0.2734 4.9314 4.9314 5.0930 5.0930 6.1657 6.1657 6.8256 6.8256 6.8930 6.8930 7.1699 7.1699 7.2994 7.2994 7.3697 7.3697 7.5291 7.5291 7.6506 7.6506 7.6575 7.6575 8.1943 8.1943 8.2105 8.2105 8.5072 8.5072 8.5655 8.5655 10.4318 10.4318 14.3442 14.3442 14.8802 14.8802 15.4018 15.4018 k = 0.2031 0.1268 0.9441 ( 3536 PWs) bands (ev): -17.1148 -17.1148 -4.0346 -4.0346 -2.2414 -2.2414 -2.1223 -2.1223 -1.6161 -1.6161 0.2691 0.2691 4.9465 4.9465 5.0774 5.0774 6.1780 6.1780 6.8340 6.8340 6.8850 6.8850 7.1680 7.1680 7.2991 7.2991 7.3694 7.3694 7.5293 7.5293 7.6511 7.6511 7.6569 7.6569 8.1947 8.1947 8.2102 8.2102 8.5072 8.5072 8.5645 8.5645 10.3958 10.3958 14.4567 14.4567 14.9480 14.9480 15.2580 15.2580 k = 0.2188 0.1366 0.9441 ( 3534 PWs) bands (ev): -17.1148 -17.1148 -4.0347 -4.0347 -2.2413 -2.2413 -2.1246 -2.1246 -1.6121 -1.6121 0.2659 0.2659 4.9605 4.9605 5.0631 5.0631 6.1872 6.1872 6.8424 6.8424 6.8767 6.8767 7.1666 7.1666 7.2990 7.2990 7.3692 7.3692 7.5294 7.5294 7.6517 7.6517 7.6563 7.6563 8.1949 8.1949 8.2100 8.2100 8.5073 8.5073 8.5637 8.5637 10.3694 10.3694 14.5760 14.5760 14.9948 14.9948 15.1146 15.1146 k = 0.2344 0.1463 0.9441 ( 3530 PWs) bands (ev): -17.1148 -17.1148 -4.0347 -4.0347 -2.2412 -2.2412 -2.1260 -2.1260 -1.6096 -1.6096 0.2640 0.2640 4.9715 4.9715 5.0519 5.0519 6.1928 6.1928 6.8509 6.8509 6.8684 6.8684 7.1657 7.1657 7.2989 7.2989 7.3691 7.3691 7.5295 7.5295 7.6521 7.6521 7.6559 7.6559 8.1950 8.1950 8.2099 8.2099 8.5074 8.5074 8.5632 8.5632 10.3533 10.3533 14.7014 14.7014 14.9694 14.9694 15.0268 15.0268 k = 0.2500 0.1561 0.9441 ( 3528 PWs) bands (ev): -17.1148 -17.1148 -4.0347 -4.0347 -2.2412 -2.2412 -2.1265 -2.1265 -1.6088 -1.6088 0.2633 0.2633 4.9757 4.9757 5.0477 5.0477 6.1948 6.1948 6.8572 6.8572 6.8622 6.8622 7.1654 7.1654 7.2989 7.2989 7.3690 7.3690 7.5296 7.5296 7.6522 7.6522 7.6558 7.6558 8.1950 8.1950 8.2099 8.2099 8.5075 8.5075 8.5630 8.5630 10.3479 10.3479 14.8235 14.8235 14.8438 14.8438 15.0341 15.0341 Writing output data file BaxCuAsx2.save init_run : 0.29s CPU 0.43s WALL ( 1 calls) electrons : 166.53s CPU 168.75s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 166.52s CPU 168.74s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.05s CPU 0.07s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.06s WALL ( 334 calls) cegterg : 150.26s CPU 151.95s WALL ( 385 calls) Called by sum_band: Called by *egterg: h_psi : 104.47s CPU 105.90s WALL ( 6412 calls) s_psi : 4.39s CPU 4.31s WALL ( 6412 calls) g_psi : 0.17s CPU 0.18s WALL ( 5693 calls) cdiaghg : 43.06s CPU 43.04s WALL ( 6027 calls) cegterg:over : 4.30s CPU 4.56s WALL ( 5693 calls) cegterg:upda : 3.37s CPU 3.61s WALL ( 5693 calls) cegterg:last : 1.86s CPU 1.99s WALL ( 1053 calls) cdiaghg:chol : 2.40s CPU 2.40s WALL ( 6027 calls) cdiaghg:inve : 1.62s CPU 1.63s WALL ( 6027 calls) cdiaghg:para : 2.52s CPU 2.52s WALL ( 12054 calls) Called by h_psi: h_psi:vloc : 95.47s CPU 96.72s WALL ( 6412 calls) h_psi:vnl : 8.86s CPU 9.01s WALL ( 6412 calls) add_vuspsi : 4.72s CPU 4.62s WALL ( 6412 calls) General routines calbec : 4.14s CPU 4.38s WALL ( 6412 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 90.31s CPU 91.43s WALL ( 709572 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.15s CPU 0.19s WALL ( 668 calls) Parallel routines fft_scatter : 27.72s CPU 28.24s WALL ( 709595 calls) PWSCF : 3m 1.98s CPU 3m26.61s WALL This run was terminated on: 19:49:59 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=