Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:30:54 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: ./CaxAlZnx2.save/ file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Zn.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 74 49 14 1445 772 125 Max 75 50 15 1447 792 127 Sum 2679 1777 525 52051 28267 4537 bravais-lattice index = 14 lattice parameter (alat) = 12.3295 a.u. unit-cell volume = 670.7235 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 276.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.329521 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.799947 celldm(5)= -0.799947 celldm(6)= 0.599895 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.599895 0.800079 0.000000 ) a(3) = ( -0.799947 -0.400039 0.447272 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.749795 1.117887 ) b(2) = ( 0.000000 1.249877 1.117887 ) b(3) = ( 0.000000 0.000000 2.235774 ) PseudoPot. # 1 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef 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 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 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 Ca 10.00 40.07800 Ca( 1.00) Al 3.00 26.98150 Al( 1.00) Zn 12.00 65.40900 Zn( 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= 342 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029240 k( 2) = ( 0.0000000 0.0000000 0.0207016), wk = 0.0029240 k( 3) = ( 0.0000000 0.0000000 0.0414032), wk = 0.0029240 k( 4) = ( 0.0000000 0.0000000 0.0621048), wk = 0.0029240 k( 5) = ( 0.0000000 0.0000000 0.0828064), wk = 0.0029240 k( 6) = ( 0.0000000 0.0000000 0.1035081), wk = 0.0029240 k( 7) = ( 0.0000000 0.0000000 0.1242097), wk = 0.0029240 k( 8) = ( 0.0000000 0.0000000 0.1449113), wk = 0.0029240 k( 9) = ( 0.0000000 0.0000000 0.1656129), wk = 0.0029240 k( 10) = ( 0.0000000 0.0000000 0.1863145), wk = 0.0029240 k( 11) = ( 0.0000000 0.0000000 0.2070161), wk = 0.0029240 k( 12) = ( 0.0000000 0.0000000 0.2277177), wk = 0.0029240 k( 13) = ( 0.0000000 0.0000000 0.2484193), wk = 0.0029240 k( 14) = ( 0.0000000 0.0000000 0.2691209), wk = 0.0029240 k( 15) = ( 0.0000000 0.0000000 0.2898225), wk = 0.0029240 k( 16) = ( 0.0000000 0.0000000 0.3105242), wk = 0.0029240 k( 17) = ( 0.0000000 0.0000000 0.3312258), wk = 0.0029240 k( 18) = ( 0.0000000 0.0000000 0.3519274), wk = 0.0029240 k( 19) = ( 0.0000000 0.0000000 0.3726290), wk = 0.0029240 k( 20) = ( 0.0000000 0.0000000 0.3933306), wk = 0.0029240 k( 21) = ( 0.0000000 0.0000000 0.4140322), wk = 0.0029240 k( 22) = ( 0.0000000 0.0000000 0.4347338), wk = 0.0029240 k( 23) = ( 0.0000000 0.0000000 0.4554354), wk = 0.0029240 k( 24) = ( 0.0000000 0.0000000 0.4761370), wk = 0.0029240 k( 25) = ( 0.0000000 0.0000000 0.4968386), wk = 0.0029240 k( 26) = ( 0.0000000 0.0000000 0.5175403), wk = 0.0029240 k( 27) = ( 0.0000000 0.0000000 0.5382419), wk = 0.0029240 k( 28) = ( 0.0000000 0.0000000 0.5589435), wk = 0.0029240 k( 29) = ( 0.0000000 0.0000000 0.5796451), wk = 0.0029240 k( 30) = ( 0.0000000 0.0000000 0.6003467), wk = 0.0029240 k( 31) = ( 0.0000000 0.0000000 0.6210483), wk = 0.0029240 k( 32) = ( 0.0000000 0.0000000 0.6417499), wk = 0.0029240 k( 33) = ( 0.0000000 0.0000000 0.6624515), wk = 0.0029240 k( 34) = ( 0.0000000 0.0000000 0.6831532), wk = 0.0029240 k( 35) = ( 0.0000000 0.0000000 0.7038547), wk = 0.0029240 k( 36) = ( 0.0000000 0.0000000 0.7245564), wk = 0.0029240 k( 37) = ( 0.0000000 0.0000000 0.7452580), wk = 0.0029240 k( 38) = ( 0.0000000 0.0000000 0.7659596), wk = 0.0029240 k( 39) = ( 0.0000000 0.0000000 0.7866612), wk = 0.0029240 k( 40) = ( 0.0000000 0.0000000 0.8073628), wk = 0.0029240 k( 41) = ( 0.0000000 0.0000000 0.8280644), wk = 0.0029240 k( 42) = ( 0.0000000 0.0000000 0.8487660), wk = 0.0029240 k( 43) = ( 0.0000000 0.0000000 0.8694676), wk = 0.0029240 k( 44) = ( 0.0000000 0.0000000 0.8901693), wk = 0.0029240 k( 45) = ( 0.0000000 0.0000000 0.9108709), wk = 0.0029240 k( 46) = ( 0.0000000 0.0000000 0.9315725), wk = 0.0029240 k( 47) = ( 0.0000000 0.0000000 0.9522741), wk = 0.0029240 k( 48) = ( 0.0000000 0.0000000 0.9729757), wk = 0.0029240 k( 49) = ( 0.0000000 0.0000000 0.9936773), wk = 0.0029240 k( 50) = ( 0.0000000 0.0000000 1.0143789), wk = 0.0029240 k( 51) = ( 0.0000000 0.0000000 1.0350805), wk = 0.0029240 k( 52) = ( 0.0000000 0.0000000 1.0557821), wk = 0.0029240 k( 53) = ( 0.0000000 0.0000000 1.0764837), wk = 0.0029240 k( 54) = ( 0.0000000 0.0000000 1.0971854), wk = 0.0029240 k( 55) = ( 0.0000000 0.0000000 1.1178870), wk = 0.0029240 k( 56) = ( 0.0000000 0.0000000 1.1178870), wk = 0.0029240 k( 57) = ( -0.0089315 0.0178601 1.1178870), wk = 0.0029240 k( 58) = ( -0.0178630 0.0357201 1.1178870), wk = 0.0029240 k( 59) = ( -0.0267945 0.0535802 1.1178870), wk = 0.0029240 k( 60) = ( -0.0357260 0.0714403 1.1178870), wk = 0.0029240 k( 61) = ( -0.0446575 0.0893004 1.1178870), wk = 0.0029240 k( 62) = ( -0.0535890 0.1071605 1.1178870), wk = 0.0029240 k( 63) = ( -0.0625205 0.1250205 1.1178870), wk = 0.0029240 k( 64) = ( -0.0625205 0.1250205 1.1178870), wk = 0.0029240 k( 65) = ( -0.0689541 0.1378855 1.1035031), wk = 0.0029240 k( 66) = ( -0.0753876 0.1507504 1.0891192), wk = 0.0029240 k( 67) = ( -0.0818211 0.1636153 1.0747353), wk = 0.0029240 k( 68) = ( -0.0882546 0.1764803 1.0603514), wk = 0.0029240 k( 69) = ( -0.0946882 0.1893452 1.0459675), wk = 0.0029240 k( 70) = ( -0.1011217 0.2022101 1.0315836), wk = 0.0029240 k( 71) = ( -0.1075552 0.2150750 1.0171997), wk = 0.0029240 k( 72) = ( -0.1139887 0.2279400 1.0028158), wk = 0.0029240 k( 73) = ( -0.1204222 0.2408049 0.9884319), wk = 0.0029240 k( 74) = ( -0.1268558 0.2536698 0.9740480), wk = 0.0029240 k( 75) = ( -0.1332893 0.2665348 0.9596641), wk = 0.0029240 k( 76) = ( -0.1397228 0.2793997 0.9452802), wk = 0.0029240 k( 77) = ( -0.1461563 0.2922646 0.9308963), wk = 0.0029240 k( 78) = ( -0.1525898 0.3051295 0.9165124), wk = 0.0029240 k( 79) = ( -0.1590234 0.3179945 0.9021285), wk = 0.0029240 k( 80) = ( -0.1654569 0.3308594 0.8877446), wk = 0.0029240 k( 81) = ( -0.1718904 0.3437243 0.8733607), wk = 0.0029240 k( 82) = ( -0.1783239 0.3565893 0.8589768), wk = 0.0029240 k( 83) = ( -0.1847575 0.3694542 0.8445929), wk = 0.0029240 k( 84) = ( -0.1911910 0.3823191 0.8302090), wk = 0.0029240 k( 85) = ( -0.1976245 0.3951840 0.8158251), wk = 0.0029240 k( 86) = ( -0.2040580 0.4080490 0.8014412), wk = 0.0029240 k( 87) = ( -0.2104915 0.4209139 0.7870573), wk = 0.0029240 k( 88) = ( -0.2169251 0.4337788 0.7726734), wk = 0.0029240 k( 89) = ( -0.2233586 0.4466437 0.7582895), wk = 0.0029240 k( 90) = ( -0.2297921 0.4595087 0.7439056), wk = 0.0029240 k( 91) = ( -0.2362256 0.4723736 0.7295217), wk = 0.0029240 k( 92) = ( -0.2426591 0.4852385 0.7151378), wk = 0.0029240 k( 93) = ( -0.2490927 0.4981035 0.7007539), wk = 0.0029240 k( 94) = ( -0.2555262 0.5109684 0.6863700), wk = 0.0029240 k( 95) = ( -0.2619597 0.5238333 0.6719861), wk = 0.0029240 k( 96) = ( -0.2683932 0.5366982 0.6576022), wk = 0.0029240 k( 97) = ( -0.2748268 0.5495632 0.6432183), wk = 0.0029240 k( 98) = ( -0.2812603 0.5624281 0.6288344), wk = 0.0029240 k( 99) = ( -0.2812603 0.5624281 0.6288344), wk = 0.0029240 k( 100) = ( -0.2747193 0.5493484 0.6142103), wk = 0.0029240 k( 101) = ( -0.2681784 0.5362686 0.5995863), wk = 0.0029240 k( 102) = ( -0.2616375 0.5231889 0.5849622), wk = 0.0029240 k( 103) = ( -0.2550965 0.5101092 0.5703382), wk = 0.0029240 k( 104) = ( -0.2485556 0.4970295 0.5557141), wk = 0.0029240 k( 105) = ( -0.2420147 0.4839498 0.5410901), wk = 0.0029240 k( 106) = ( -0.2354737 0.4708700 0.5264660), wk = 0.0029240 k( 107) = ( -0.2289328 0.4577903 0.5118419), wk = 0.0029240 k( 108) = ( -0.2223919 0.4447106 0.4972179), wk = 0.0029240 k( 109) = ( -0.2158509 0.4316309 0.4825938), wk = 0.0029240 k( 110) = ( -0.2093100 0.4185511 0.4679698), wk = 0.0029240 k( 111) = ( -0.2027690 0.4054714 0.4533457), wk = 0.0029240 k( 112) = ( -0.1962281 0.3923917 0.4387217), wk = 0.0029240 k( 113) = ( -0.1896872 0.3793120 0.4240976), wk = 0.0029240 k( 114) = ( -0.1831462 0.3662323 0.4094736), wk = 0.0029240 k( 115) = ( -0.1766053 0.3531525 0.3948495), wk = 0.0029240 k( 116) = ( -0.1700644 0.3400728 0.3802254), wk = 0.0029240 k( 117) = ( -0.1635234 0.3269931 0.3656014), wk = 0.0029240 k( 118) = ( -0.1569825 0.3139134 0.3509773), wk = 0.0029240 k( 119) = ( -0.1504415 0.3008336 0.3363533), wk = 0.0029240 k( 120) = ( -0.1439006 0.2877539 0.3217292), wk = 0.0029240 k( 121) = ( -0.1373597 0.2746742 0.3071052), wk = 0.0029240 k( 122) = ( -0.1308187 0.2615945 0.2924811), wk = 0.0029240 k( 123) = ( -0.1242778 0.2485147 0.2778571), wk = 0.0029240 k( 124) = ( -0.1177369 0.2354350 0.2632330), wk = 0.0029240 k( 125) = ( -0.1111959 0.2223553 0.2486089), wk = 0.0029240 k( 126) = ( -0.1046550 0.2092756 0.2339849), wk = 0.0029240 k( 127) = ( -0.0981140 0.1961958 0.2193608), wk = 0.0029240 k( 128) = ( -0.0915731 0.1831161 0.2047368), wk = 0.0029240 k( 129) = ( -0.0850322 0.1700364 0.1901127), wk = 0.0029240 k( 130) = ( -0.0784912 0.1569567 0.1754887), wk = 0.0029240 k( 131) = ( -0.0719503 0.1438769 0.1608646), wk = 0.0029240 k( 132) = ( -0.0654094 0.1307972 0.1462406), wk = 0.0029240 k( 133) = ( -0.0588684 0.1177175 0.1316165), wk = 0.0029240 k( 134) = ( -0.0523275 0.1046378 0.1169924), wk = 0.0029240 k( 135) = ( -0.0457866 0.0915581 0.1023684), wk = 0.0029240 k( 136) = ( -0.0392456 0.0784783 0.0877443), wk = 0.0029240 k( 137) = ( -0.0327047 0.0653986 0.0731203), wk = 0.0029240 k( 138) = ( -0.0261637 0.0523189 0.0584962), wk = 0.0029240 k( 139) = ( -0.0196228 0.0392392 0.0438722), wk = 0.0029240 k( 140) = ( -0.0130819 0.0261594 0.0292481), wk = 0.0029240 k( 141) = ( -0.0065409 0.0130797 0.0146241), wk = 0.0029240 k( 142) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029240 k( 143) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029240 k( 144) = ( 0.0185185 0.0092608 0.0000000), wk = 0.0029240 k( 145) = ( 0.0370370 0.0185216 0.0000000), wk = 0.0029240 k( 146) = ( 0.0555556 0.0277823 0.0000000), wk = 0.0029240 k( 147) = ( 0.0740741 0.0370431 0.0000000), wk = 0.0029240 k( 148) = ( 0.0925926 0.0463039 0.0000000), wk = 0.0029240 k( 149) = ( 0.1111111 0.0555647 0.0000000), wk = 0.0029240 k( 150) = ( 0.1296296 0.0648255 0.0000000), wk = 0.0029240 k( 151) = ( 0.1481482 0.0740863 0.0000000), wk = 0.0029240 k( 152) = ( 0.1666667 0.0833470 0.0000000), wk = 0.0029240 k( 153) = ( 0.1851852 0.0926078 0.0000000), wk = 0.0029240 k( 154) = ( 0.2037037 0.1018686 0.0000000), wk = 0.0029240 k( 155) = ( 0.2222222 0.1111294 0.0000000), wk = 0.0029240 k( 156) = ( 0.2407407 0.1203902 0.0000000), wk = 0.0029240 k( 157) = ( 0.2592593 0.1296509 0.0000000), wk = 0.0029240 k( 158) = ( 0.2777778 0.1389117 0.0000000), wk = 0.0029240 k( 159) = ( 0.2962963 0.1481725 0.0000000), wk = 0.0029240 k( 160) = ( 0.3148148 0.1574333 0.0000000), wk = 0.0029240 k( 161) = ( 0.3333333 0.1666941 0.0000000), wk = 0.0029240 k( 162) = ( 0.3518519 0.1759548 0.0000000), wk = 0.0029240 k( 163) = ( 0.3703704 0.1852156 0.0000000), wk = 0.0029240 k( 164) = ( 0.3888889 0.1944764 0.0000000), wk = 0.0029240 k( 165) = ( 0.4074074 0.2037372 0.0000000), wk = 0.0029240 k( 166) = ( 0.4259259 0.2129980 0.0000000), wk = 0.0029240 k( 167) = ( 0.4444444 0.2222588 0.0000000), wk = 0.0029240 k( 168) = ( 0.4629630 0.2315195 0.0000000), wk = 0.0029240 k( 169) = ( 0.4814815 0.2407803 0.0000000), wk = 0.0029240 k( 170) = ( 0.5000000 0.2500411 0.0000000), wk = 0.0029240 k( 171) = ( 0.5000000 0.2500411 0.0000000), wk = 0.0029240 k( 172) = ( 0.4935665 0.2629060 0.0143839), wk = 0.0029240 k( 173) = ( 0.4871330 0.2757710 0.0287678), wk = 0.0029240 k( 174) = ( 0.4806994 0.2886359 0.0431517), wk = 0.0029240 k( 175) = ( 0.4742659 0.3015008 0.0575356), wk = 0.0029240 k( 176) = ( 0.4678324 0.3143657 0.0719195), wk = 0.0029240 k( 177) = ( 0.4613989 0.3272307 0.0863034), wk = 0.0029240 k( 178) = ( 0.4549653 0.3400956 0.1006873), wk = 0.0029240 k( 179) = ( 0.4485318 0.3529605 0.1150712), wk = 0.0029240 k( 180) = ( 0.4420983 0.3658254 0.1294551), wk = 0.0029240 k( 181) = ( 0.4356648 0.3786904 0.1438390), wk = 0.0029240 k( 182) = ( 0.4292313 0.3915553 0.1582229), wk = 0.0029240 k( 183) = ( 0.4227977 0.4044202 0.1726068), wk = 0.0029240 k( 184) = ( 0.4163642 0.4172852 0.1869907), wk = 0.0029240 k( 185) = ( 0.4099307 0.4301501 0.2013746), wk = 0.0029240 k( 186) = ( 0.4034972 0.4430150 0.2157585), wk = 0.0029240 k( 187) = ( 0.3970637 0.4558799 0.2301424), wk = 0.0029240 k( 188) = ( 0.3906301 0.4687449 0.2445263), wk = 0.0029240 k( 189) = ( 0.3841966 0.4816098 0.2589102), wk = 0.0029240 k( 190) = ( 0.3777631 0.4944747 0.2732941), wk = 0.0029240 k( 191) = ( 0.3713296 0.5073397 0.2876780), wk = 0.0029240 k( 192) = ( 0.3648961 0.5202046 0.3020619), wk = 0.0029240 k( 193) = ( 0.3584625 0.5330695 0.3164458), wk = 0.0029240 k( 194) = ( 0.3520290 0.5459344 0.3308297), wk = 0.0029240 k( 195) = ( 0.3455955 0.5587994 0.3452136), wk = 0.0029240 k( 196) = ( 0.3391620 0.5716643 0.3595975), wk = 0.0029240 k( 197) = ( 0.3327285 0.5845292 0.3739814), wk = 0.0029240 k( 198) = ( 0.3262949 0.5973941 0.3883653), wk = 0.0029240 k( 199) = ( 0.3198614 0.6102591 0.4027492), wk = 0.0029240 k( 200) = ( 0.3134279 0.6231240 0.4171331), wk = 0.0029240 k( 201) = ( 0.3069944 0.6359889 0.4315170), wk = 0.0029240 k( 202) = ( 0.3005608 0.6488539 0.4459009), wk = 0.0029240 k( 203) = ( 0.2941273 0.6617188 0.4602848), wk = 0.0029240 k( 204) = ( 0.2876938 0.6745837 0.4746687), wk = 0.0029240 k( 205) = ( 0.2812603 0.6874486 0.4890526), wk = 0.0029240 k( 206) = ( 0.2812603 0.6874486 0.4890526), wk = 0.0029240 k( 207) = ( 0.2625096 0.6832813 0.4937120), wk = 0.0029240 k( 208) = ( 0.2437589 0.6791139 0.4983714), wk = 0.0029240 k( 209) = ( 0.2250082 0.6749466 0.5030308), wk = 0.0029240 k( 210) = ( 0.2062575 0.6707792 0.5076901), wk = 0.0029240 k( 211) = ( 0.1875069 0.6666119 0.5123495), wk = 0.0029240 k( 212) = ( 0.1687562 0.6624445 0.5170089), wk = 0.0029240 k( 213) = ( 0.1500055 0.6582772 0.5216683), wk = 0.0029240 k( 214) = ( 0.1312548 0.6541098 0.5263277), wk = 0.0029240 k( 215) = ( 0.1125041 0.6499425 0.5309871), wk = 0.0029240 k( 216) = ( 0.0937534 0.6457751 0.5356465), wk = 0.0029240 k( 217) = ( 0.0750027 0.6416078 0.5403059), wk = 0.0029240 k( 218) = ( 0.0562521 0.6374404 0.5449653), wk = 0.0029240 k( 219) = ( 0.0375014 0.6332731 0.5496247), wk = 0.0029240 k( 220) = ( 0.0187507 0.6291057 0.5542841), wk = 0.0029240 k( 221) = ( 0.0000000 0.6249384 0.5589435), wk = 0.0029240 k( 222) = ( 0.0000000 0.6249384 0.5589435), wk = 0.0029240 k( 223) = ( 0.0064103 0.6121199 0.5732754), wk = 0.0029240 k( 224) = ( 0.0128205 0.5993016 0.5876072), wk = 0.0029240 k( 225) = ( 0.0192308 0.5864831 0.6019391), wk = 0.0029240 k( 226) = ( 0.0256410 0.5736647 0.6162710), wk = 0.0029240 k( 227) = ( 0.0320513 0.5608463 0.6306029), wk = 0.0029240 k( 228) = ( 0.0384615 0.5480279 0.6449348), wk = 0.0029240 k( 229) = ( 0.0448718 0.5352095 0.6592667), wk = 0.0029240 k( 230) = ( 0.0512821 0.5223911 0.6735986), wk = 0.0029240 k( 231) = ( 0.0576923 0.5095727 0.6879304), wk = 0.0029240 k( 232) = ( 0.0641026 0.4967543 0.7022623), wk = 0.0029240 k( 233) = ( 0.0705128 0.4839359 0.7165942), wk = 0.0029240 k( 234) = ( 0.0769231 0.4711175 0.7309261), wk = 0.0029240 k( 235) = ( 0.0833333 0.4582991 0.7452580), wk = 0.0029240 k( 236) = ( 0.0897436 0.4454807 0.7595899), wk = 0.0029240 k( 237) = ( 0.0961538 0.4326623 0.7739218), wk = 0.0029240 k( 238) = ( 0.1025641 0.4198439 0.7882536), wk = 0.0029240 k( 239) = ( 0.1089744 0.4070255 0.8025855), wk = 0.0029240 k( 240) = ( 0.1153846 0.3942071 0.8169174), wk = 0.0029240 k( 241) = ( 0.1217949 0.3813887 0.8312493), wk = 0.0029240 k( 242) = ( 0.1282051 0.3685703 0.8455812), wk = 0.0029240 k( 243) = ( 0.1346154 0.3557519 0.8599130), wk = 0.0029240 k( 244) = ( 0.1410256 0.3429334 0.8742449), wk = 0.0029240 k( 245) = ( 0.1474359 0.3301150 0.8885768), wk = 0.0029240 k( 246) = ( 0.1538461 0.3172966 0.9029087), wk = 0.0029240 k( 247) = ( 0.1602564 0.3044782 0.9172406), wk = 0.0029240 k( 248) = ( 0.1666667 0.2916598 0.9315725), wk = 0.0029240 k( 249) = ( 0.1730769 0.2788414 0.9459044), wk = 0.0029240 k( 250) = ( 0.1794872 0.2660230 0.9602362), wk = 0.0029240 k( 251) = ( 0.1858974 0.2532046 0.9745681), wk = 0.0029240 k( 252) = ( 0.1923077 0.2403862 0.9889000), wk = 0.0029240 k( 253) = ( 0.1987180 0.2275678 1.0032319), wk = 0.0029240 k( 254) = ( 0.2051282 0.2147494 1.0175638), wk = 0.0029240 k( 255) = ( 0.2115385 0.2019310 1.0318957), wk = 0.0029240 k( 256) = ( 0.2179487 0.1891126 1.0462276), wk = 0.0029240 k( 257) = ( 0.2243590 0.1762942 1.0605594), wk = 0.0029240 k( 258) = ( 0.2307692 0.1634758 1.0748913), wk = 0.0029240 k( 259) = ( 0.2371795 0.1506574 1.0892232), wk = 0.0029240 k( 260) = ( 0.2435897 0.1378390 1.1035551), wk = 0.0029240 k( 261) = ( 0.2500000 0.1250206 1.1178870), wk = 0.0029240 k( 262) = ( 0.2500000 0.1250206 1.1178870), wk = 0.0029240 k( 263) = ( 0.2656250 0.1328343 1.1091506), wk = 0.0029240 k( 264) = ( 0.2812500 0.1406481 1.1004142), wk = 0.0029240 k( 265) = ( 0.2968750 0.1484619 1.0916779), wk = 0.0029240 k( 266) = ( 0.3125000 0.1562757 1.0829415), wk = 0.0029240 k( 267) = ( 0.3281250 0.1640895 1.0742052), wk = 0.0029240 k( 268) = ( 0.3437500 0.1719033 1.0654688), wk = 0.0029240 k( 269) = ( 0.3593750 0.1797170 1.0567324), wk = 0.0029240 k( 270) = ( 0.3750000 0.1875308 1.0479960), wk = 0.0029240 k( 271) = ( 0.3906250 0.1953446 1.0392597), wk = 0.0029240 k( 272) = ( 0.4062500 0.2031584 1.0305233), wk = 0.0029240 k( 273) = ( 0.4218750 0.2109722 1.0217870), wk = 0.0029240 k( 274) = ( 0.4375000 0.2187860 1.0130506), wk = 0.0029240 k( 275) = ( 0.4531250 0.2265997 1.0043142), wk = 0.0029240 k( 276) = ( 0.4687500 0.2344135 0.9955779), wk = 0.0029240 k( 277) = ( 0.4843750 0.2422273 0.9868415), wk = 0.0029240 k( 278) = ( 0.5000000 0.2500411 0.9781052), wk = 0.0029240 k( 279) = ( 0.5000000 0.2500411 0.9781052), wk = 0.0029240 k( 280) = ( 0.5000000 0.2500411 0.9577280), wk = 0.0029240 k( 281) = ( 0.5000000 0.2500411 0.9373508), wk = 0.0029240 k( 282) = ( 0.5000000 0.2500411 0.9169736), wk = 0.0029240 k( 283) = ( 0.5000000 0.2500411 0.8965964), wk = 0.0029240 k( 284) = ( 0.5000000 0.2500411 0.8762192), wk = 0.0029240 k( 285) = ( 0.5000000 0.2500411 0.8558420), wk = 0.0029240 k( 286) = ( 0.5000000 0.2500411 0.8354648), wk = 0.0029240 k( 287) = ( 0.5000000 0.2500411 0.8150876), wk = 0.0029240 k( 288) = ( 0.5000000 0.2500411 0.7947104), wk = 0.0029240 k( 289) = ( 0.5000000 0.2500411 0.7743333), wk = 0.0029240 k( 290) = ( 0.5000000 0.2500411 0.7539560), wk = 0.0029240 k( 291) = ( 0.5000000 0.2500411 0.7335789), wk = 0.0029240 k( 292) = ( 0.5000000 0.2500411 0.7132017), wk = 0.0029240 k( 293) = ( 0.5000000 0.2500411 0.6928245), wk = 0.0029240 k( 294) = ( 0.5000000 0.2500411 0.6724473), wk = 0.0029240 k( 295) = ( 0.5000000 0.2500411 0.6520701), wk = 0.0029240 k( 296) = ( 0.5000000 0.2500411 0.6316929), wk = 0.0029240 k( 297) = ( 0.5000000 0.2500411 0.6113157), wk = 0.0029240 k( 298) = ( 0.5000000 0.2500411 0.5909385), wk = 0.0029240 k( 299) = ( 0.5000000 0.2500411 0.5705613), wk = 0.0029240 k( 300) = ( 0.5000000 0.2500411 0.5501841), wk = 0.0029240 k( 301) = ( 0.5000000 0.2500411 0.5298069), wk = 0.0029240 k( 302) = ( 0.5000000 0.2500411 0.5094298), wk = 0.0029240 k( 303) = ( 0.5000000 0.2500411 0.4890526), wk = 0.0029240 k( 304) = ( 0.5000000 0.2500411 0.4686754), wk = 0.0029240 k( 305) = ( 0.5000000 0.2500411 0.4482982), wk = 0.0029240 k( 306) = ( 0.5000000 0.2500411 0.4279210), wk = 0.0029240 k( 307) = ( 0.5000000 0.2500411 0.4075438), wk = 0.0029240 k( 308) = ( 0.5000000 0.2500411 0.3871666), wk = 0.0029240 k( 309) = ( 0.5000000 0.2500411 0.3667894), wk = 0.0029240 k( 310) = ( 0.5000000 0.2500411 0.3464122), wk = 0.0029240 k( 311) = ( 0.5000000 0.2500411 0.3260350), wk = 0.0029240 k( 312) = ( 0.5000000 0.2500411 0.3056579), wk = 0.0029240 k( 313) = ( 0.5000000 0.2500411 0.2852807), wk = 0.0029240 k( 314) = ( 0.5000000 0.2500411 0.2649035), wk = 0.0029240 k( 315) = ( 0.5000000 0.2500411 0.2445263), wk = 0.0029240 k( 316) = ( 0.5000000 0.2500411 0.2241491), wk = 0.0029240 k( 317) = ( 0.5000000 0.2500411 0.2037719), wk = 0.0029240 k( 318) = ( 0.5000000 0.2500411 0.1833947), wk = 0.0029240 k( 319) = ( 0.5000000 0.2500411 0.1630175), wk = 0.0029240 k( 320) = ( 0.5000000 0.2500411 0.1426403), wk = 0.0029240 k( 321) = ( 0.5000000 0.2500411 0.1222631), wk = 0.0029240 k( 322) = ( 0.5000000 0.2500411 0.1018860), wk = 0.0029240 k( 323) = ( 0.5000000 0.2500411 0.0815088), wk = 0.0029240 k( 324) = ( 0.5000000 0.2500411 0.0611316), wk = 0.0029240 k( 325) = ( 0.5000000 0.2500411 0.0407544), wk = 0.0029240 k( 326) = ( 0.5000000 0.2500411 0.0203772), wk = 0.0029240 k( 327) = ( 0.5000000 0.2500411 0.0000000), wk = 0.0029240 k( 328) = ( 0.0000000 0.0000000 1.1178870), wk = 0.0029240 k( 329) = ( 0.0178571 0.0089300 1.1178870), wk = 0.0029240 k( 330) = ( 0.0357143 0.0178601 1.1178870), wk = 0.0029240 k( 331) = ( 0.0535714 0.0267901 1.1178870), wk = 0.0029240 k( 332) = ( 0.0714286 0.0357202 1.1178870), wk = 0.0029240 k( 333) = ( 0.0892857 0.0446502 1.1178870), wk = 0.0029240 k( 334) = ( 0.1071429 0.0535802 1.1178870), wk = 0.0029240 k( 335) = ( 0.1250000 0.0625103 1.1178870), wk = 0.0029240 k( 336) = ( 0.1428571 0.0714403 1.1178870), wk = 0.0029240 k( 337) = ( 0.1607143 0.0803704 1.1178870), wk = 0.0029240 k( 338) = ( 0.1785714 0.0893004 1.1178870), wk = 0.0029240 k( 339) = ( 0.1964286 0.0982304 1.1178870), wk = 0.0029240 k( 340) = ( 0.2142857 0.1071605 1.1178870), wk = 0.0029240 k( 341) = ( 0.2321429 0.1160905 1.1178870), wk = 0.0029240 k( 342) = ( 0.2500000 0.1250206 1.1178870), wk = 0.0029240 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029240 k( 2) = ( 0.0000000 0.0000000 0.0092593), wk = 0.0029240 k( 3) = ( 0.0000000 0.0000000 0.0185185), wk = 0.0029240 k( 4) = ( 0.0000000 0.0000000 0.0277778), wk = 0.0029240 k( 5) = ( 0.0000000 0.0000000 0.0370370), wk = 0.0029240 k( 6) = ( 0.0000000 0.0000000 0.0462963), wk = 0.0029240 k( 7) = ( 0.0000000 0.0000000 0.0555556), wk = 0.0029240 k( 8) = ( 0.0000000 0.0000000 0.0648148), wk = 0.0029240 k( 9) = ( 0.0000000 0.0000000 0.0740741), wk = 0.0029240 k( 10) = ( 0.0000000 0.0000000 0.0833333), wk = 0.0029240 k( 11) = ( 0.0000000 0.0000000 0.0925926), wk = 0.0029240 k( 12) = ( 0.0000000 0.0000000 0.1018518), wk = 0.0029240 k( 13) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0029240 k( 14) = ( 0.0000000 0.0000000 0.1203704), wk = 0.0029240 k( 15) = ( 0.0000000 0.0000000 0.1296296), wk = 0.0029240 k( 16) = ( 0.0000000 0.0000000 0.1388889), wk = 0.0029240 k( 17) = ( 0.0000000 0.0000000 0.1481482), wk = 0.0029240 k( 18) = ( 0.0000000 0.0000000 0.1574074), wk = 0.0029240 k( 19) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0029240 k( 20) = ( 0.0000000 0.0000000 0.1759259), wk = 0.0029240 k( 21) = ( 0.0000000 0.0000000 0.1851852), wk = 0.0029240 k( 22) = ( 0.0000000 0.0000000 0.1944444), wk = 0.0029240 k( 23) = ( 0.0000000 0.0000000 0.2037037), wk = 0.0029240 k( 24) = ( 0.0000000 0.0000000 0.2129630), wk = 0.0029240 k( 25) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0029240 k( 26) = ( 0.0000000 0.0000000 0.2314815), wk = 0.0029240 k( 27) = ( 0.0000000 0.0000000 0.2407407), wk = 0.0029240 k( 28) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0029240 k( 29) = ( 0.0000000 0.0000000 0.2592593), wk = 0.0029240 k( 30) = ( 0.0000000 0.0000000 0.2685185), wk = 0.0029240 k( 31) = ( 0.0000000 0.0000000 0.2777778), wk = 0.0029240 k( 32) = ( 0.0000000 0.0000000 0.2870370), wk = 0.0029240 k( 33) = ( 0.0000000 0.0000000 0.2962963), wk = 0.0029240 k( 34) = ( 0.0000000 0.0000000 0.3055556), wk = 0.0029240 k( 35) = ( 0.0000000 0.0000000 0.3148148), wk = 0.0029240 k( 36) = ( 0.0000000 0.0000000 0.3240741), wk = 0.0029240 k( 37) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0029240 k( 38) = ( 0.0000000 0.0000000 0.3425926), wk = 0.0029240 k( 39) = ( 0.0000000 0.0000000 0.3518519), wk = 0.0029240 k( 40) = ( 0.0000000 0.0000000 0.3611111), wk = 0.0029240 k( 41) = ( 0.0000000 0.0000000 0.3703704), wk = 0.0029240 k( 42) = ( 0.0000000 0.0000000 0.3796296), wk = 0.0029240 k( 43) = ( 0.0000000 0.0000000 0.3888889), wk = 0.0029240 k( 44) = ( 0.0000000 0.0000000 0.3981481), wk = 0.0029240 k( 45) = ( 0.0000000 0.0000000 0.4074074), wk = 0.0029240 k( 46) = ( 0.0000000 0.0000000 0.4166667), wk = 0.0029240 k( 47) = ( 0.0000000 0.0000000 0.4259259), wk = 0.0029240 k( 48) = ( 0.0000000 0.0000000 0.4351852), wk = 0.0029240 k( 49) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0029240 k( 50) = ( 0.0000000 0.0000000 0.4537037), wk = 0.0029240 k( 51) = ( 0.0000000 0.0000000 0.4629630), wk = 0.0029240 k( 52) = ( 0.0000000 0.0000000 0.4722222), wk = 0.0029240 k( 53) = ( 0.0000000 0.0000000 0.4814815), wk = 0.0029240 k( 54) = ( 0.0000000 0.0000000 0.4907407), wk = 0.0029240 k( 55) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029240 k( 56) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029240 k( 57) = ( -0.0089315 0.0089315 0.5000000), wk = 0.0029240 k( 58) = ( -0.0178630 0.0178630 0.5000000), wk = 0.0029240 k( 59) = ( -0.0267945 0.0267945 0.5000000), wk = 0.0029240 k( 60) = ( -0.0357260 0.0357260 0.5000000), wk = 0.0029240 k( 61) = ( -0.0446575 0.0446575 0.5000000), wk = 0.0029240 k( 62) = ( -0.0535890 0.0535890 0.5000000), wk = 0.0029240 k( 63) = ( -0.0625205 0.0625206 0.5000000), wk = 0.0029240 k( 64) = ( -0.0625205 0.0625206 0.5000000), wk = 0.0029240 k( 65) = ( -0.0689541 0.0689541 0.4935665), wk = 0.0029240 k( 66) = ( -0.0753876 0.0753876 0.4871330), wk = 0.0029240 k( 67) = ( -0.0818211 0.0818211 0.4806994), wk = 0.0029240 k( 68) = ( -0.0882546 0.0882546 0.4742659), wk = 0.0029240 k( 69) = ( -0.0946882 0.0946882 0.4678324), wk = 0.0029240 k( 70) = ( -0.1011217 0.1011217 0.4613989), wk = 0.0029240 k( 71) = ( -0.1075552 0.1075552 0.4549653), wk = 0.0029240 k( 72) = ( -0.1139887 0.1139887 0.4485318), wk = 0.0029240 k( 73) = ( -0.1204222 0.1204222 0.4420983), wk = 0.0029240 k( 74) = ( -0.1268558 0.1268558 0.4356648), wk = 0.0029240 k( 75) = ( -0.1332893 0.1332893 0.4292313), wk = 0.0029240 k( 76) = ( -0.1397228 0.1397228 0.4227977), wk = 0.0029240 k( 77) = ( -0.1461563 0.1461563 0.4163642), wk = 0.0029240 k( 78) = ( -0.1525898 0.1525898 0.4099307), wk = 0.0029240 k( 79) = ( -0.1590234 0.1590234 0.4034972), wk = 0.0029240 k( 80) = ( -0.1654569 0.1654569 0.3970637), wk = 0.0029240 k( 81) = ( -0.1718904 0.1718904 0.3906301), wk = 0.0029240 k( 82) = ( -0.1783239 0.1783239 0.3841966), wk = 0.0029240 k( 83) = ( -0.1847575 0.1847575 0.3777631), wk = 0.0029240 k( 84) = ( -0.1911910 0.1911910 0.3713296), wk = 0.0029240 k( 85) = ( -0.1976245 0.1976245 0.3648961), wk = 0.0029240 k( 86) = ( -0.2040580 0.2040580 0.3584625), wk = 0.0029240 k( 87) = ( -0.2104915 0.2104915 0.3520290), wk = 0.0029240 k( 88) = ( -0.2169251 0.2169251 0.3455955), wk = 0.0029240 k( 89) = ( -0.2233586 0.2233586 0.3391620), wk = 0.0029240 k( 90) = ( -0.2297921 0.2297921 0.3327285), wk = 0.0029240 k( 91) = ( -0.2362256 0.2362256 0.3262949), wk = 0.0029240 k( 92) = ( -0.2426591 0.2426592 0.3198614), wk = 0.0029240 k( 93) = ( -0.2490927 0.2490927 0.3134279), wk = 0.0029240 k( 94) = ( -0.2555262 0.2555262 0.3069944), wk = 0.0029240 k( 95) = ( -0.2619597 0.2619597 0.3005608), wk = 0.0029240 k( 96) = ( -0.2683932 0.2683932 0.2941273), wk = 0.0029240 k( 97) = ( -0.2748268 0.2748268 0.2876938), wk = 0.0029240 k( 98) = ( -0.2812603 0.2812603 0.2812603), wk = 0.0029240 k( 99) = ( -0.2812603 0.2812603 0.2812603), wk = 0.0029240 k( 100) = ( -0.2747193 0.2747193 0.2747193), wk = 0.0029240 k( 101) = ( -0.2681784 0.2681784 0.2681784), wk = 0.0029240 k( 102) = ( -0.2616375 0.2616375 0.2616375), wk = 0.0029240 k( 103) = ( -0.2550965 0.2550965 0.2550965), wk = 0.0029240 k( 104) = ( -0.2485556 0.2485556 0.2485556), wk = 0.0029240 k( 105) = ( -0.2420147 0.2420147 0.2420147), wk = 0.0029240 k( 106) = ( -0.2354737 0.2354737 0.2354737), wk = 0.0029240 k( 107) = ( -0.2289328 0.2289328 0.2289328), wk = 0.0029240 k( 108) = ( -0.2223919 0.2223919 0.2223918), wk = 0.0029240 k( 109) = ( -0.2158509 0.2158509 0.2158509), wk = 0.0029240 k( 110) = ( -0.2093100 0.2093100 0.2093100), wk = 0.0029240 k( 111) = ( -0.2027690 0.2027690 0.2027690), wk = 0.0029240 k( 112) = ( -0.1962281 0.1962281 0.1962281), wk = 0.0029240 k( 113) = ( -0.1896872 0.1896872 0.1896872), wk = 0.0029240 k( 114) = ( -0.1831462 0.1831462 0.1831462), wk = 0.0029240 k( 115) = ( -0.1766053 0.1766053 0.1766053), wk = 0.0029240 k( 116) = ( -0.1700644 0.1700643 0.1700644), wk = 0.0029240 k( 117) = ( -0.1635234 0.1635234 0.1635234), wk = 0.0029240 k( 118) = ( -0.1569825 0.1569825 0.1569825), wk = 0.0029240 k( 119) = ( -0.1504415 0.1504415 0.1504415), wk = 0.0029240 k( 120) = ( -0.1439006 0.1439006 0.1439006), wk = 0.0029240 k( 121) = ( -0.1373597 0.1373597 0.1373597), wk = 0.0029240 k( 122) = ( -0.1308187 0.1308187 0.1308187), wk = 0.0029240 k( 123) = ( -0.1242778 0.1242778 0.1242778), wk = 0.0029240 k( 124) = ( -0.1177369 0.1177369 0.1177369), wk = 0.0029240 k( 125) = ( -0.1111959 0.1111959 0.1111959), wk = 0.0029240 k( 126) = ( -0.1046550 0.1046550 0.1046550), wk = 0.0029240 k( 127) = ( -0.0981140 0.0981141 0.0981140), wk = 0.0029240 k( 128) = ( -0.0915731 0.0915731 0.0915731), wk = 0.0029240 k( 129) = ( -0.0850322 0.0850322 0.0850322), wk = 0.0029240 k( 130) = ( -0.0784912 0.0784912 0.0784912), wk = 0.0029240 k( 131) = ( -0.0719503 0.0719503 0.0719503), wk = 0.0029240 k( 132) = ( -0.0654094 0.0654094 0.0654094), wk = 0.0029240 k( 133) = ( -0.0588684 0.0588684 0.0588684), wk = 0.0029240 k( 134) = ( -0.0523275 0.0523275 0.0523275), wk = 0.0029240 k( 135) = ( -0.0457866 0.0457866 0.0457866), wk = 0.0029240 k( 136) = ( -0.0392456 0.0392456 0.0392456), wk = 0.0029240 k( 137) = ( -0.0327047 0.0327047 0.0327047), wk = 0.0029240 k( 138) = ( -0.0261637 0.0261638 0.0261637), wk = 0.0029240 k( 139) = ( -0.0196228 0.0196228 0.0196228), wk = 0.0029240 k( 140) = ( -0.0130819 0.0130819 0.0130819), wk = 0.0029240 k( 141) = ( -0.0065409 0.0065409 0.0065409), wk = 0.0029240 k( 142) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029240 k( 143) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029240 k( 144) = ( 0.0185185 0.0185185 -0.0185185), wk = 0.0029240 k( 145) = ( 0.0370370 0.0370370 -0.0370370), wk = 0.0029240 k( 146) = ( 0.0555556 0.0555556 -0.0555556), wk = 0.0029240 k( 147) = ( 0.0740741 0.0740741 -0.0740741), wk = 0.0029240 k( 148) = ( 0.0925926 0.0925926 -0.0925926), wk = 0.0029240 k( 149) = ( 0.1111111 0.1111111 -0.1111111), wk = 0.0029240 k( 150) = ( 0.1296296 0.1296296 -0.1296296), wk = 0.0029240 k( 151) = ( 0.1481482 0.1481482 -0.1481482), wk = 0.0029240 k( 152) = ( 0.1666667 0.1666667 -0.1666667), wk = 0.0029240 k( 153) = ( 0.1851852 0.1851852 -0.1851852), wk = 0.0029240 k( 154) = ( 0.2037037 0.2037037 -0.2037037), wk = 0.0029240 k( 155) = ( 0.2222222 0.2222222 -0.2222222), wk = 0.0029240 k( 156) = ( 0.2407407 0.2407407 -0.2407407), wk = 0.0029240 k( 157) = ( 0.2592593 0.2592593 -0.2592593), wk = 0.0029240 k( 158) = ( 0.2777778 0.2777778 -0.2777778), wk = 0.0029240 k( 159) = ( 0.2962963 0.2962963 -0.2962963), wk = 0.0029240 k( 160) = ( 0.3148148 0.3148148 -0.3148148), wk = 0.0029240 k( 161) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0029240 k( 162) = ( 0.3518519 0.3518519 -0.3518519), wk = 0.0029240 k( 163) = ( 0.3703704 0.3703704 -0.3703704), wk = 0.0029240 k( 164) = ( 0.3888889 0.3888889 -0.3888889), wk = 0.0029240 k( 165) = ( 0.4074074 0.4074074 -0.4074074), wk = 0.0029240 k( 166) = ( 0.4259259 0.4259259 -0.4259259), wk = 0.0029240 k( 167) = ( 0.4444444 0.4444444 -0.4444444), wk = 0.0029240 k( 168) = ( 0.4629630 0.4629630 -0.4629630), wk = 0.0029240 k( 169) = ( 0.4814815 0.4814815 -0.4814815), wk = 0.0029240 k( 170) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0029240 k( 171) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0029240 k( 172) = ( 0.4935665 0.5064335 -0.4935665), wk = 0.0029240 k( 173) = ( 0.4871330 0.5128670 -0.4871330), wk = 0.0029240 k( 174) = ( 0.4806994 0.5193006 -0.4806994), wk = 0.0029240 k( 175) = ( 0.4742659 0.5257341 -0.4742659), wk = 0.0029240 k( 176) = ( 0.4678324 0.5321676 -0.4678324), wk = 0.0029240 k( 177) = ( 0.4613989 0.5386011 -0.4613989), wk = 0.0029240 k( 178) = ( 0.4549653 0.5450346 -0.4549653), wk = 0.0029240 k( 179) = ( 0.4485318 0.5514682 -0.4485318), wk = 0.0029240 k( 180) = ( 0.4420983 0.5579017 -0.4420983), wk = 0.0029240 k( 181) = ( 0.4356648 0.5643352 -0.4356648), wk = 0.0029240 k( 182) = ( 0.4292313 0.5707687 -0.4292313), wk = 0.0029240 k( 183) = ( 0.4227977 0.5772023 -0.4227977), wk = 0.0029240 k( 184) = ( 0.4163642 0.5836358 -0.4163642), wk = 0.0029240 k( 185) = ( 0.4099307 0.5900693 -0.4099307), wk = 0.0029240 k( 186) = ( 0.4034972 0.5965028 -0.4034972), wk = 0.0029240 k( 187) = ( 0.3970637 0.6029363 -0.3970637), wk = 0.0029240 k( 188) = ( 0.3906301 0.6093699 -0.3906301), wk = 0.0029240 k( 189) = ( 0.3841966 0.6158034 -0.3841966), wk = 0.0029240 k( 190) = ( 0.3777631 0.6222369 -0.3777631), wk = 0.0029240 k( 191) = ( 0.3713296 0.6286704 -0.3713296), wk = 0.0029240 k( 192) = ( 0.3648961 0.6351039 -0.3648961), wk = 0.0029240 k( 193) = ( 0.3584625 0.6415375 -0.3584625), wk = 0.0029240 k( 194) = ( 0.3520290 0.6479710 -0.3520290), wk = 0.0029240 k( 195) = ( 0.3455955 0.6544045 -0.3455955), wk = 0.0029240 k( 196) = ( 0.3391620 0.6608380 -0.3391620), wk = 0.0029240 k( 197) = ( 0.3327285 0.6672716 -0.3327284), wk = 0.0029240 k( 198) = ( 0.3262949 0.6737051 -0.3262949), wk = 0.0029240 k( 199) = ( 0.3198614 0.6801386 -0.3198614), wk = 0.0029240 k( 200) = ( 0.3134279 0.6865721 -0.3134279), wk = 0.0029240 k( 201) = ( 0.3069944 0.6930056 -0.3069944), wk = 0.0029240 k( 202) = ( 0.3005608 0.6994392 -0.3005608), wk = 0.0029240 k( 203) = ( 0.2941273 0.7058727 -0.2941273), wk = 0.0029240 k( 204) = ( 0.2876938 0.7123062 -0.2876938), wk = 0.0029240 k( 205) = ( 0.2812603 0.7187397 -0.2812603), wk = 0.0029240 k( 206) = ( 0.2812603 0.7187397 -0.2812603), wk = 0.0029240 k( 207) = ( 0.2625096 0.7041571 -0.2625096), wk = 0.0029240 k( 208) = ( 0.2437589 0.6895744 -0.2437589), wk = 0.0029240 k( 209) = ( 0.2250082 0.6749918 -0.2250082), wk = 0.0029240 k( 210) = ( 0.2062575 0.6604091 -0.2062575), wk = 0.0029240 k( 211) = ( 0.1875069 0.6458265 -0.1875069), wk = 0.0029240 k( 212) = ( 0.1687562 0.6312438 -0.1687562), wk = 0.0029240 k( 213) = ( 0.1500055 0.6166612 -0.1500055), wk = 0.0029240 k( 214) = ( 0.1312548 0.6020785 -0.1312548), wk = 0.0029240 k( 215) = ( 0.1125041 0.5874959 -0.1125041), wk = 0.0029240 k( 216) = ( 0.0937534 0.5729132 -0.0937534), wk = 0.0029240 k( 217) = ( 0.0750027 0.5583306 -0.0750027), wk = 0.0029240 k( 218) = ( 0.0562521 0.5437479 -0.0562521), wk = 0.0029240 k( 219) = ( 0.0375014 0.5291653 -0.0375014), wk = 0.0029240 k( 220) = ( 0.0187507 0.5145827 -0.0187507), wk = 0.0029240 k( 221) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0029240 k( 222) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0029240 k( 223) = ( 0.0064103 0.4935897 0.0064103), wk = 0.0029240 k( 224) = ( 0.0128205 0.4871795 0.0128205), wk = 0.0029240 k( 225) = ( 0.0192308 0.4807692 0.0192308), wk = 0.0029240 k( 226) = ( 0.0256410 0.4743590 0.0256410), wk = 0.0029240 k( 227) = ( 0.0320513 0.4679487 0.0320513), wk = 0.0029240 k( 228) = ( 0.0384615 0.4615385 0.0384615), wk = 0.0029240 k( 229) = ( 0.0448718 0.4551282 0.0448718), wk = 0.0029240 k( 230) = ( 0.0512821 0.4487180 0.0512820), wk = 0.0029240 k( 231) = ( 0.0576923 0.4423077 0.0576923), wk = 0.0029240 k( 232) = ( 0.0641026 0.4358974 0.0641026), wk = 0.0029240 k( 233) = ( 0.0705128 0.4294872 0.0705128), wk = 0.0029240 k( 234) = ( 0.0769231 0.4230769 0.0769231), wk = 0.0029240 k( 235) = ( 0.0833333 0.4166667 0.0833333), wk = 0.0029240 k( 236) = ( 0.0897436 0.4102564 0.0897436), wk = 0.0029240 k( 237) = ( 0.0961538 0.4038462 0.0961539), wk = 0.0029240 k( 238) = ( 0.1025641 0.3974359 0.1025641), wk = 0.0029240 k( 239) = ( 0.1089744 0.3910256 0.1089744), wk = 0.0029240 k( 240) = ( 0.1153846 0.3846154 0.1153846), wk = 0.0029240 k( 241) = ( 0.1217949 0.3782051 0.1217949), wk = 0.0029240 k( 242) = ( 0.1282051 0.3717949 0.1282051), wk = 0.0029240 k( 243) = ( 0.1346154 0.3653846 0.1346154), wk = 0.0029240 k( 244) = ( 0.1410256 0.3589744 0.1410256), wk = 0.0029240 k( 245) = ( 0.1474359 0.3525641 0.1474359), wk = 0.0029240 k( 246) = ( 0.1538461 0.3461538 0.1538461), wk = 0.0029240 k( 247) = ( 0.1602564 0.3397436 0.1602564), wk = 0.0029240 k( 248) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0029240 k( 249) = ( 0.1730769 0.3269231 0.1730769), wk = 0.0029240 k( 250) = ( 0.1794872 0.3205128 0.1794872), wk = 0.0029240 k( 251) = ( 0.1858974 0.3141026 0.1858974), wk = 0.0029240 k( 252) = ( 0.1923077 0.3076923 0.1923077), wk = 0.0029240 k( 253) = ( 0.1987180 0.3012821 0.1987180), wk = 0.0029240 k( 254) = ( 0.2051282 0.2948718 0.2051282), wk = 0.0029240 k( 255) = ( 0.2115385 0.2884615 0.2115385), wk = 0.0029240 k( 256) = ( 0.2179487 0.2820513 0.2179487), wk = 0.0029240 k( 257) = ( 0.2243590 0.2756410 0.2243590), wk = 0.0029240 k( 258) = ( 0.2307692 0.2692308 0.2307692), wk = 0.0029240 k( 259) = ( 0.2371795 0.2628205 0.2371795), wk = 0.0029240 k( 260) = ( 0.2435897 0.2564103 0.2435897), wk = 0.0029240 k( 261) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0029240 k( 262) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0029240 k( 263) = ( 0.2656250 0.2656250 0.2304675), wk = 0.0029240 k( 264) = ( 0.2812500 0.2812500 0.2109349), wk = 0.0029240 k( 265) = ( 0.2968750 0.2968750 0.1914024), wk = 0.0029240 k( 266) = ( 0.3125000 0.3125000 0.1718699), wk = 0.0029240 k( 267) = ( 0.3281250 0.3281250 0.1523373), wk = 0.0029240 k( 268) = ( 0.3437500 0.3437500 0.1328048), wk = 0.0029240 k( 269) = ( 0.3593750 0.3593750 0.1132723), wk = 0.0029240 k( 270) = ( 0.3750000 0.3750000 0.0937397), wk = 0.0029240 k( 271) = ( 0.3906250 0.3906250 0.0742072), wk = 0.0029240 k( 272) = ( 0.4062500 0.4062500 0.0546747), wk = 0.0029240 k( 273) = ( 0.4218750 0.4218750 0.0351421), wk = 0.0029240 k( 274) = ( 0.4375000 0.4375000 0.0156096), wk = 0.0029240 k( 275) = ( 0.4531250 0.4531250 -0.0039229), wk = 0.0029240 k( 276) = ( 0.4687500 0.4687500 -0.0234555), wk = 0.0029240 k( 277) = ( 0.4843750 0.4843750 -0.0429880), wk = 0.0029240 k( 278) = ( 0.5000000 0.5000000 -0.0625206), wk = 0.0029240 k( 279) = ( 0.5000000 0.5000000 -0.0625206), wk = 0.0029240 k( 280) = ( 0.5000000 0.5000000 -0.0716347), wk = 0.0029240 k( 281) = ( 0.5000000 0.5000000 -0.0807489), wk = 0.0029240 k( 282) = ( 0.5000000 0.5000000 -0.0898630), wk = 0.0029240 k( 283) = ( 0.5000000 0.5000000 -0.0989772), wk = 0.0029240 k( 284) = ( 0.5000000 0.5000000 -0.1080913), wk = 0.0029240 k( 285) = ( 0.5000000 0.5000000 -0.1172055), wk = 0.0029240 k( 286) = ( 0.5000000 0.5000000 -0.1263196), wk = 0.0029240 k( 287) = ( 0.5000000 0.5000000 -0.1354338), wk = 0.0029240 k( 288) = ( 0.5000000 0.5000000 -0.1445480), wk = 0.0029240 k( 289) = ( 0.5000000 0.5000000 -0.1536621), wk = 0.0029240 k( 290) = ( 0.5000000 0.5000000 -0.1627763), wk = 0.0029240 k( 291) = ( 0.5000000 0.5000000 -0.1718904), wk = 0.0029240 k( 292) = ( 0.5000000 0.5000000 -0.1810046), wk = 0.0029240 k( 293) = ( 0.5000000 0.5000000 -0.1901187), wk = 0.0029240 k( 294) = ( 0.5000000 0.5000000 -0.1992329), wk = 0.0029240 k( 295) = ( 0.5000000 0.5000000 -0.2083470), wk = 0.0029240 k( 296) = ( 0.5000000 0.5000000 -0.2174612), wk = 0.0029240 k( 297) = ( 0.5000000 0.5000000 -0.2265754), wk = 0.0029240 k( 298) = ( 0.5000000 0.5000000 -0.2356895), wk = 0.0029240 k( 299) = ( 0.5000000 0.5000000 -0.2448037), wk = 0.0029240 k( 300) = ( 0.5000000 0.5000000 -0.2539178), wk = 0.0029240 k( 301) = ( 0.5000000 0.5000000 -0.2630320), wk = 0.0029240 k( 302) = ( 0.5000000 0.5000000 -0.2721461), wk = 0.0029240 k( 303) = ( 0.5000000 0.5000000 -0.2812603), wk = 0.0029240 k( 304) = ( 0.5000000 0.5000000 -0.2903744), wk = 0.0029240 k( 305) = ( 0.5000000 0.5000000 -0.2994886), wk = 0.0029240 k( 306) = ( 0.5000000 0.5000000 -0.3086027), wk = 0.0029240 k( 307) = ( 0.5000000 0.5000000 -0.3177169), wk = 0.0029240 k( 308) = ( 0.5000000 0.5000000 -0.3268311), wk = 0.0029240 k( 309) = ( 0.5000000 0.5000000 -0.3359452), wk = 0.0029240 k( 310) = ( 0.5000000 0.5000000 -0.3450594), wk = 0.0029240 k( 311) = ( 0.5000000 0.5000000 -0.3541735), wk = 0.0029240 k( 312) = ( 0.5000000 0.5000000 -0.3632877), wk = 0.0029240 k( 313) = ( 0.5000000 0.5000000 -0.3724018), wk = 0.0029240 k( 314) = ( 0.5000000 0.5000000 -0.3815160), wk = 0.0029240 k( 315) = ( 0.5000000 0.5000000 -0.3906301), wk = 0.0029240 k( 316) = ( 0.5000000 0.5000000 -0.3997443), wk = 0.0029240 k( 317) = ( 0.5000000 0.5000000 -0.4088584), wk = 0.0029240 k( 318) = ( 0.5000000 0.5000000 -0.4179726), wk = 0.0029240 k( 319) = ( 0.5000000 0.5000000 -0.4270868), wk = 0.0029240 k( 320) = ( 0.5000000 0.5000000 -0.4362009), wk = 0.0029240 k( 321) = ( 0.5000000 0.5000000 -0.4453151), wk = 0.0029240 k( 322) = ( 0.5000000 0.5000000 -0.4544292), wk = 0.0029240 k( 323) = ( 0.5000000 0.5000000 -0.4635434), wk = 0.0029240 k( 324) = ( 0.5000000 0.5000000 -0.4726575), wk = 0.0029240 k( 325) = ( 0.5000000 0.5000000 -0.4817717), wk = 0.0029240 k( 326) = ( 0.5000000 0.5000000 -0.4908858), wk = 0.0029240 k( 327) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0029240 k( 328) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029240 k( 329) = ( 0.0178571 0.0178571 0.4821429), wk = 0.0029240 k( 330) = ( 0.0357143 0.0357143 0.4642857), wk = 0.0029240 k( 331) = ( 0.0535714 0.0535714 0.4464286), wk = 0.0029240 k( 332) = ( 0.0714286 0.0714286 0.4285714), wk = 0.0029240 k( 333) = ( 0.0892857 0.0892857 0.4107143), wk = 0.0029240 k( 334) = ( 0.1071429 0.1071429 0.3928571), wk = 0.0029240 k( 335) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0029240 k( 336) = ( 0.1428571 0.1428571 0.3571429), wk = 0.0029240 k( 337) = ( 0.1607143 0.1607143 0.3392857), wk = 0.0029240 k( 338) = ( 0.1785714 0.1785714 0.3214286), wk = 0.0029240 k( 339) = ( 0.1964286 0.1964286 0.3035714), wk = 0.0029240 k( 340) = ( 0.2142857 0.2142857 0.2857143), wk = 0.0029240 k( 341) = ( 0.2321429 0.2321429 0.2678571), wk = 0.0029240 k( 342) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0029240 Dense grid: 52051 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 28267 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 216, 48) NL pseudopotentials 0.28 Mb ( 108, 170) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.01 Mb ( 1446) G-vector shells 0.01 Mb ( 666) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.63 Mb ( 216, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.25 Mb ( 170, 2, 48) Check: negative/imaginary core charge= -0.000004 0.000000 The potential is recalculated from file : ./CaxAlZnx2.save/charge-density.dat Starting wfc are 68 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.7 secs Computing kpt #: 2 total cpu time spent up to now is 4.2 secs Computing kpt #: 3 total cpu time spent up to now is 4.8 secs Computing kpt #: 4 total cpu time spent up to now is 5.4 secs Computing kpt #: 5 total cpu time spent up to now is 5.9 secs Computing kpt #: 6 total cpu time spent up to now is 6.5 secs Computing kpt #: 7 total cpu time spent up to now is 7.2 secs Computing kpt #: 8 total cpu time spent up to now is 7.9 secs Computing kpt #: 9 total cpu time spent up to now is 8.6 secs Computing kpt #: 10 total cpu time spent up to now is 9.3 secs Computing kpt #: 11 total cpu time spent up to now is 10.0 secs Computing kpt #: 12 total cpu time spent up to now is 10.7 secs Computing kpt #: 13 total cpu time spent up to now is 11.5 secs Computing kpt #: 14 total cpu time spent up to now is 12.4 secs Computing kpt #: 15 total cpu time spent up to now is 13.2 secs Computing kpt #: 16 total cpu time spent up to now is 14.1 secs Computing kpt #: 17 total cpu time spent up to now is 15.1 secs Computing kpt #: 18 total cpu time spent up to now is 16.1 secs Computing kpt #: 19 total cpu time spent up to now is 17.0 secs Computing kpt #: 20 total cpu time spent up to now is 18.0 secs Computing kpt #: 21 total cpu time spent up to now is 19.0 secs Computing kpt #: 22 total cpu time spent up to now is 20.0 secs Computing kpt #: 23 total cpu time spent up to now is 21.0 secs Computing kpt #: 24 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 22.7 secs Computing kpt #: 25 total cpu time spent up to now is 23.7 secs Computing kpt #: 26 total cpu time spent up to now is 24.7 secs Computing kpt #: 27 total cpu time spent up to now is 25.6 secs Computing kpt #: 28 total cpu time spent up to now is 26.6 secs Computing kpt #: 29 total cpu time spent up to now is 27.4 secs Computing kpt #: 30 total cpu time spent up to now is 28.3 secs Computing kpt #: 31 total cpu time spent up to now is 29.1 secs Computing kpt #: 32 total cpu time spent up to now is 29.8 secs Computing kpt #: 33 total cpu time spent up to now is 30.5 secs Computing kpt #: 34 total cpu time spent up to now is 31.2 secs Computing kpt #: 35 total cpu time spent up to now is 31.9 secs Computing kpt #: 36 total cpu time spent up to now is 32.6 secs Computing kpt #: 37 total cpu time spent up to now is 33.3 secs Computing kpt #: 38 total cpu time spent up to now is 33.9 secs Computing kpt #: 39 total cpu time spent up to now is 34.5 secs Computing kpt #: 40 total cpu time spent up to now is 35.0 secs Computing kpt #: 41 total cpu time spent up to now is 35.6 secs Computing kpt #: 42 total cpu time spent up to now is 36.2 secs Computing kpt #: 43 total cpu time spent up to now is 36.8 secs Computing kpt #: 44 total cpu time spent up to now is 37.3 secs Computing kpt #: 45 total cpu time spent up to now is 37.9 secs Computing kpt #: 46 total cpu time spent up to now is 38.5 secs Computing kpt #: 47 total cpu time spent up to now is 39.1 secs Computing kpt #: 48 total cpu time spent up to now is 39.6 secs Computing kpt #: 49 total cpu time spent up to now is 40.2 secs Computing kpt #: 50 total cpu time spent up to now is 40.8 secs Computing kpt #: 51 total cpu time spent up to now is 41.4 secs Computing kpt #: 52 total cpu time spent up to now is 42.0 secs Computing kpt #: 53 total cpu time spent up to now is 42.5 secs Computing kpt #: 54 total cpu time spent up to now is 43.1 secs Computing kpt #: 55 total cpu time spent up to now is 43.7 secs Computing kpt #: 56 total cpu time spent up to now is 44.2 secs Computing kpt #: 57 total cpu time spent up to now is 44.8 secs Computing kpt #: 58 total cpu time spent up to now is 45.4 secs Computing kpt #: 59 total cpu time spent up to now is 45.9 secs Computing kpt #: 60 total cpu time spent up to now is 46.5 secs Computing kpt #: 61 total cpu time spent up to now is 47.1 secs Computing kpt #: 62 total cpu time spent up to now is 47.7 secs Computing kpt #: 63 total cpu time spent up to now is 48.2 secs Computing kpt #: 64 total cpu time spent up to now is 48.8 secs Computing kpt #: 65 total cpu time spent up to now is 49.4 secs Computing kpt #: 66 total cpu time spent up to now is 49.9 secs Computing kpt #: 67 total cpu time spent up to now is 50.5 secs Computing kpt #: 68 total cpu time spent up to now is 51.1 secs Computing kpt #: 69 total cpu time spent up to now is 51.7 secs Computing kpt #: 70 total cpu time spent up to now is 52.2 secs Computing kpt #: 71 total cpu time spent up to now is 52.8 secs Computing kpt #: 72 total cpu time spent up to now is 53.4 secs Computing kpt #: 73 total cpu time spent up to now is 54.0 secs Computing kpt #: 74 total cpu time spent up to now is 54.5 secs Computing kpt #: 75 total cpu time spent up to now is 55.1 secs Computing kpt #: 76 total cpu time spent up to now is 55.7 secs Computing kpt #: 77 total cpu time spent up to now is 56.3 secs Computing kpt #: 78 total cpu time spent up to now is 56.8 secs Computing kpt #: 79 total cpu time spent up to now is 57.4 secs Computing kpt #: 80 total cpu time spent up to now is 58.0 secs Computing kpt #: 81 total cpu time spent up to now is 58.6 secs Computing kpt #: 82 total cpu time spent up to now is 59.2 secs Computing kpt #: 83 total cpu time spent up to now is 59.8 secs Computing kpt #: 84 total cpu time spent up to now is 60.4 secs Computing kpt #: 85 total cpu time spent up to now is 61.1 secs Computing kpt #: 86 total cpu time spent up to now is 61.7 secs Computing kpt #: 87 total cpu time spent up to now is 62.4 secs Computing kpt #: 88 total cpu time spent up to now is 63.1 secs Computing kpt #: 89 total cpu time spent up to now is 63.8 secs Computing kpt #: 90 total cpu time spent up to now is 64.6 secs Computing kpt #: 91 total cpu time spent up to now is 65.5 secs Computing kpt #: 92 total cpu time spent up to now is 66.4 secs Computing kpt #: 93 total cpu time spent up to now is 67.3 secs Computing kpt #: 94 total cpu time spent up to now is 68.1 secs Computing kpt #: 95 total cpu time spent up to now is 68.9 secs Computing kpt #: 96 total cpu time spent up to now is 69.8 secs Computing kpt #: 97 total cpu time spent up to now is 70.8 secs Computing kpt #: 98 total cpu time spent up to now is 71.6 secs Computing kpt #: 99 total cpu time spent up to now is 72.3 secs Computing kpt #: 100 total cpu time spent up to now is 73.0 secs Computing kpt #: 101 total cpu time spent up to now is 73.7 secs Computing kpt #: 102 total cpu time spent up to now is 74.9 secs Computing kpt #: 103 total cpu time spent up to now is 76.4 secs Computing kpt #: 104 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 78.1 secs Computing kpt #: 105 total cpu time spent up to now is 79.3 secs Computing kpt #: 106 total cpu time spent up to now is 80.2 secs Computing kpt #: 107 total cpu time spent up to now is 81.3 secs Computing kpt #: 108 total cpu time spent up to now is 82.2 secs Computing kpt #: 109 total cpu time spent up to now is 83.2 secs Computing kpt #: 110 total cpu time spent up to now is 84.1 secs Computing kpt #: 111 total cpu time spent up to now is 85.4 secs Computing kpt #: 112 total cpu time spent up to now is 86.9 secs Computing kpt #: 113 total cpu time spent up to now is 88.3 secs Computing kpt #: 114 total cpu time spent up to now is 89.4 secs Computing kpt #: 115 total cpu time spent up to now is 90.3 secs Computing kpt #: 116 total cpu time spent up to now is 91.3 secs Computing kpt #: 117 total cpu time spent up to now is 92.2 secs Computing kpt #: 118 total cpu time spent up to now is 93.2 secs Computing kpt #: 119 total cpu time spent up to now is 94.4 secs Computing kpt #: 120 total cpu time spent up to now is 96.0 secs Computing kpt #: 121 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 97.7 secs Computing kpt #: 122 total cpu time spent up to now is 99.0 secs Computing kpt #: 123 total cpu time spent up to now is 100.0 secs Computing kpt #: 124 total cpu time spent up to now is 100.9 secs Computing kpt #: 125 total cpu time spent up to now is 101.7 secs Computing kpt #: 126 total cpu time spent up to now is 102.6 secs Computing kpt #: 127 total cpu time spent up to now is 103.6 secs Computing kpt #: 128 total cpu time spent up to now is 104.3 secs Computing kpt #: 129 total cpu time spent up to now is 105.0 secs Computing kpt #: 130 total cpu time spent up to now is 105.6 secs Computing kpt #: 131 total cpu time spent up to now is 106.3 secs Computing kpt #: 132 total cpu time spent up to now is 107.0 secs Computing kpt #: 133 total cpu time spent up to now is 107.6 secs Computing kpt #: 134 total cpu time spent up to now is 108.2 secs Computing kpt #: 135 total cpu time spent up to now is 108.9 secs Computing kpt #: 136 total cpu time spent up to now is 109.6 secs Computing kpt #: 137 total cpu time spent up to now is 110.2 secs Computing kpt #: 138 total cpu time spent up to now is 110.8 secs Computing kpt #: 139 total cpu time spent up to now is 111.4 secs Computing kpt #: 140 total cpu time spent up to now is 111.9 secs Computing kpt #: 141 total cpu time spent up to now is 112.5 secs Computing kpt #: 142 total cpu time spent up to now is 113.1 secs Computing kpt #: 143 total cpu time spent up to now is 113.6 secs Computing kpt #: 144 total cpu time spent up to now is 114.2 secs Computing kpt #: 145 total cpu time spent up to now is 114.8 secs Computing kpt #: 146 total cpu time spent up to now is 115.4 secs Computing kpt #: 147 total cpu time spent up to now is 116.0 secs Computing kpt #: 148 total cpu time spent up to now is 116.6 secs Computing kpt #: 149 total cpu time spent up to now is 117.1 secs Computing kpt #: 150 total cpu time spent up to now is 117.8 secs Computing kpt #: 151 total cpu time spent up to now is 118.3 secs Computing kpt #: 152 total cpu time spent up to now is 119.1 secs Computing kpt #: 153 total cpu time spent up to now is 119.6 secs Computing kpt #: 154 total cpu time spent up to now is 120.2 secs Computing kpt #: 155 total cpu time spent up to now is 120.8 secs Computing kpt #: 156 total cpu time spent up to now is 121.4 secs Computing kpt #: 157 total cpu time spent up to now is 122.0 secs Computing kpt #: 158 total cpu time spent up to now is 122.6 secs Computing kpt #: 159 total cpu time spent up to now is 123.2 secs Computing kpt #: 160 total cpu time spent up to now is 123.7 secs Computing kpt #: 161 total cpu time spent up to now is 124.3 secs Computing kpt #: 162 total cpu time spent up to now is 125.0 secs Computing kpt #: 163 total cpu time spent up to now is 125.8 secs Computing kpt #: 164 total cpu time spent up to now is 126.7 secs Computing kpt #: 165 total cpu time spent up to now is 127.6 secs Computing kpt #: 166 total cpu time spent up to now is 128.5 secs Computing kpt #: 167 total cpu time spent up to now is 129.3 secs Computing kpt #: 168 total cpu time spent up to now is 130.1 secs Computing kpt #: 169 total cpu time spent up to now is 130.9 secs Computing kpt #: 170 total cpu time spent up to now is 131.6 secs Computing kpt #: 171 total cpu time spent up to now is 132.4 secs Computing kpt #: 172 total cpu time spent up to now is 133.1 secs Computing kpt #: 173 total cpu time spent up to now is 133.7 secs Computing kpt #: 174 total cpu time spent up to now is 134.3 secs Computing kpt #: 175 total cpu time spent up to now is 134.9 secs Computing kpt #: 176 total cpu time spent up to now is 135.5 secs Computing kpt #: 177 total cpu time spent up to now is 136.1 secs Computing kpt #: 178 total cpu time spent up to now is 136.6 secs Computing kpt #: 179 total cpu time spent up to now is 137.2 secs Computing kpt #: 180 total cpu time spent up to now is 137.8 secs Computing kpt #: 181 total cpu time spent up to now is 138.4 secs Computing kpt #: 182 total cpu time spent up to now is 139.1 secs Computing kpt #: 183 total cpu time spent up to now is 139.9 secs Computing kpt #: 184 total cpu time spent up to now is 140.7 secs Computing kpt #: 185 total cpu time spent up to now is 141.5 secs Computing kpt #: 186 total cpu time spent up to now is 142.2 secs Computing kpt #: 187 total cpu time spent up to now is 143.0 secs Computing kpt #: 188 total cpu time spent up to now is 143.7 secs Computing kpt #: 189 total cpu time spent up to now is 144.4 secs Computing kpt #: 190 total cpu time spent up to now is 145.1 secs Computing kpt #: 191 total cpu time spent up to now is 145.9 secs Computing kpt #: 192 total cpu time spent up to now is 146.7 secs Computing kpt #: 193 total cpu time spent up to now is 147.7 secs Computing kpt #: 194 total cpu time spent up to now is 148.6 secs Computing kpt #: 195 total cpu time spent up to now is 149.5 secs Computing kpt #: 196 total cpu time spent up to now is 150.5 secs Computing kpt #: 197 total cpu time spent up to now is 151.3 secs Computing kpt #: 198 total cpu time spent up to now is 152.1 secs Computing kpt #: 199 total cpu time spent up to now is 152.9 secs Computing kpt #: 200 total cpu time spent up to now is 153.7 secs Computing kpt #: 201 total cpu time spent up to now is 154.6 secs Computing kpt #: 202 total cpu time spent up to now is 155.4 secs Computing kpt #: 203 total cpu time spent up to now is 156.1 secs Computing kpt #: 204 total cpu time spent up to now is 156.9 secs Computing kpt #: 205 total cpu time spent up to now is 157.7 secs Computing kpt #: 206 total cpu time spent up to now is 158.4 secs Computing kpt #: 207 total cpu time spent up to now is 159.1 secs Computing kpt #: 208 total cpu time spent up to now is 160.1 secs Computing kpt #: 209 total cpu time spent up to now is 161.1 secs Computing kpt #: 210 total cpu time spent up to now is 162.6 secs Computing kpt #: 211 total cpu time spent up to now is 163.8 secs Computing kpt #: 212 total cpu time spent up to now is 164.8 secs Computing kpt #: 213 total cpu time spent up to now is 165.7 secs Computing kpt #: 214 total cpu time spent up to now is 166.6 secs Computing kpt #: 215 total cpu time spent up to now is 167.4 secs Computing kpt #: 216 total cpu time spent up to now is 168.3 secs Computing kpt #: 217 total cpu time spent up to now is 169.2 secs Computing kpt #: 218 total cpu time spent up to now is 170.1 secs Computing kpt #: 219 total cpu time spent up to now is 170.9 secs Computing kpt #: 220 total cpu time spent up to now is 171.9 secs Computing kpt #: 221 total cpu time spent up to now is 172.6 secs Computing kpt #: 222 total cpu time spent up to now is 173.3 secs Computing kpt #: 223 total cpu time spent up to now is 174.2 secs Computing kpt #: 224 total cpu time spent up to now is 175.1 secs Computing kpt #: 225 total cpu time spent up to now is 176.1 secs Computing kpt #: 226 total cpu time spent up to now is 177.3 secs Computing kpt #: 227 total cpu time spent up to now is 178.3 secs Computing kpt #: 228 total cpu time spent up to now is 179.6 secs Computing kpt #: 229 total cpu time spent up to now is 180.6 secs Computing kpt #: 230 total cpu time spent up to now is 181.5 secs Computing kpt #: 231 total cpu time spent up to now is 182.4 secs Computing kpt #: 232 total cpu time spent up to now is 183.4 secs Computing kpt #: 233 total cpu time spent up to now is 184.2 secs Computing kpt #: 234 total cpu time spent up to now is 185.0 secs Computing kpt #: 235 total cpu time spent up to now is 185.8 secs Computing kpt #: 236 total cpu time spent up to now is 186.5 secs Computing kpt #: 237 total cpu time spent up to now is 187.3 secs Computing kpt #: 238 total cpu time spent up to now is 188.0 secs Computing kpt #: 239 total cpu time spent up to now is 188.7 secs Computing kpt #: 240 total cpu time spent up to now is 189.3 secs Computing kpt #: 241 total cpu time spent up to now is 190.0 secs Computing kpt #: 242 total cpu time spent up to now is 190.6 secs Computing kpt #: 243 total cpu time spent up to now is 191.2 secs Computing kpt #: 244 total cpu time spent up to now is 191.7 secs Computing kpt #: 245 total cpu time spent up to now is 192.3 secs Computing kpt #: 246 total cpu time spent up to now is 192.9 secs Computing kpt #: 247 total cpu time spent up to now is 193.5 secs Computing kpt #: 248 total cpu time spent up to now is 194.0 secs Computing kpt #: 249 total cpu time spent up to now is 194.6 secs Computing kpt #: 250 total cpu time spent up to now is 195.2 secs Computing kpt #: 251 total cpu time spent up to now is 195.8 secs Computing kpt #: 252 total cpu time spent up to now is 196.4 secs Computing kpt #: 253 total cpu time spent up to now is 196.9 secs Computing kpt #: 254 total cpu time spent up to now is 197.5 secs Computing kpt #: 255 total cpu time spent up to now is 198.1 secs Computing kpt #: 256 total cpu time spent up to now is 198.7 secs Computing kpt #: 257 total cpu time spent up to now is 199.2 secs Computing kpt #: 258 total cpu time spent up to now is 199.8 secs Computing kpt #: 259 total cpu time spent up to now is 200.4 secs Computing kpt #: 260 total cpu time spent up to now is 201.0 secs Computing kpt #: 261 total cpu time spent up to now is 201.6 secs Computing kpt #: 262 total cpu time spent up to now is 202.2 secs Computing kpt #: 263 total cpu time spent up to now is 202.8 secs Computing kpt #: 264 total cpu time spent up to now is 203.7 secs Computing kpt #: 265 total cpu time spent up to now is 204.6 secs Computing kpt #: 266 total cpu time spent up to now is 205.2 secs Computing kpt #: 267 total cpu time spent up to now is 205.7 secs Computing kpt #: 268 total cpu time spent up to now is 206.3 secs Computing kpt #: 269 total cpu time spent up to now is 206.9 secs Computing kpt #: 270 total cpu time spent up to now is 207.5 secs Computing kpt #: 271 total cpu time spent up to now is 208.1 secs Computing kpt #: 272 total cpu time spent up to now is 208.7 secs Computing kpt #: 273 total cpu time spent up to now is 209.2 secs Computing kpt #: 274 total cpu time spent up to now is 209.8 secs Computing kpt #: 275 total cpu time spent up to now is 210.4 secs Computing kpt #: 276 total cpu time spent up to now is 211.0 secs Computing kpt #: 277 total cpu time spent up to now is 211.5 secs Computing kpt #: 278 total cpu time spent up to now is 212.1 secs Computing kpt #: 279 total cpu time spent up to now is 212.7 secs Computing kpt #: 280 total cpu time spent up to now is 213.2 secs Computing kpt #: 281 total cpu time spent up to now is 213.8 secs Computing kpt #: 282 total cpu time spent up to now is 214.4 secs Computing kpt #: 283 total cpu time spent up to now is 215.0 secs Computing kpt #: 284 total cpu time spent up to now is 215.5 secs Computing kpt #: 285 total cpu time spent up to now is 216.1 secs Computing kpt #: 286 total cpu time spent up to now is 216.7 secs Computing kpt #: 287 total cpu time spent up to now is 217.3 secs Computing kpt #: 288 total cpu time spent up to now is 217.8 secs Computing kpt #: 289 total cpu time spent up to now is 218.4 secs Computing kpt #: 290 total cpu time spent up to now is 219.1 secs Computing kpt #: 291 total cpu time spent up to now is 219.7 secs Computing kpt #: 292 total cpu time spent up to now is 220.4 secs Computing kpt #: 293 total cpu time spent up to now is 221.1 secs Computing kpt #: 294 total cpu time spent up to now is 221.7 secs Computing kpt #: 295 total cpu time spent up to now is 222.4 secs Computing kpt #: 296 total cpu time spent up to now is 223.1 secs Computing kpt #: 297 total cpu time spent up to now is 223.8 secs Computing kpt #: 298 total cpu time spent up to now is 224.5 secs Computing kpt #: 299 total cpu time spent up to now is 225.1 secs Computing kpt #: 300 total cpu time spent up to now is 225.8 secs Computing kpt #: 301 total cpu time spent up to now is 226.5 secs Computing kpt #: 302 total cpu time spent up to now is 227.2 secs Computing kpt #: 303 total cpu time spent up to now is 227.9 secs Computing kpt #: 304 total cpu time spent up to now is 228.5 secs Computing kpt #: 305 total cpu time spent up to now is 229.2 secs Computing kpt #: 306 total cpu time spent up to now is 229.8 secs Computing kpt #: 307 total cpu time spent up to now is 230.4 secs Computing kpt #: 308 total cpu time spent up to now is 231.0 secs Computing kpt #: 309 total cpu time spent up to now is 231.6 secs Computing kpt #: 310 total cpu time spent up to now is 232.3 secs Computing kpt #: 311 total cpu time spent up to now is 233.0 secs Computing kpt #: 312 total cpu time spent up to now is 233.6 secs Computing kpt #: 313 total cpu time spent up to now is 234.2 secs Computing kpt #: 314 total cpu time spent up to now is 234.9 secs Computing kpt #: 315 total cpu time spent up to now is 235.6 secs Computing kpt #: 316 total cpu time spent up to now is 236.2 secs Computing kpt #: 317 total cpu time spent up to now is 236.8 secs Computing kpt #: 318 total cpu time spent up to now is 237.4 secs Computing kpt #: 319 total cpu time spent up to now is 238.0 secs Computing kpt #: 320 total cpu time spent up to now is 238.6 secs Computing kpt #: 321 total cpu time spent up to now is 239.2 secs Computing kpt #: 322 total cpu time spent up to now is 239.8 secs Computing kpt #: 323 total cpu time spent up to now is 240.3 secs Computing kpt #: 324 total cpu time spent up to now is 241.5 secs Computing kpt #: 325 total cpu time spent up to now is 242.1 secs Computing kpt #: 326 total cpu time spent up to now is 242.8 secs Computing kpt #: 327 total cpu time spent up to now is 243.6 secs Computing kpt #: 328 total cpu time spent up to now is 244.1 secs Computing kpt #: 329 total cpu time spent up to now is 244.7 secs Computing kpt #: 330 total cpu time spent up to now is 245.3 secs Computing kpt #: 331 total cpu time spent up to now is 245.8 secs Computing kpt #: 332 total cpu time spent up to now is 246.4 secs Computing kpt #: 333 total cpu time spent up to now is 247.0 secs Computing kpt #: 334 total cpu time spent up to now is 247.6 secs Computing kpt #: 335 total cpu time spent up to now is 248.2 secs Computing kpt #: 336 total cpu time spent up to now is 248.7 secs Computing kpt #: 337 total cpu time spent up to now is 249.3 secs Computing kpt #: 338 total cpu time spent up to now is 249.9 secs Computing kpt #: 339 total cpu time spent up to now is 250.6 secs Computing kpt #: 340 total cpu time spent up to now is 251.2 secs Computing kpt #: 341 total cpu time spent up to now is 251.8 secs Computing kpt #: 342 total cpu time spent up to now is 252.4 secs ethr = 2.50E-08, avg # of iterations = 27.4 total cpu time spent up to now is 252.4 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3539 PWs) bands (ev): -33.2258 -33.2258 -14.4883 -14.4883 -14.1239 -14.1239 -14.0944 -14.0944 -1.3206 -1.3206 0.3024 0.3024 0.3670 0.3670 0.3917 0.3917 0.3944 0.3944 0.6678 0.6678 0.7344 0.7344 0.7464 0.7464 0.8299 0.8299 0.8612 0.8612 0.8772 0.8772 3.5239 3.5239 3.9345 3.9345 7.0501 7.0501 7.0686 7.0686 8.5886 8.5886 9.0878 9.0878 9.4983 9.4983 9.8847 9.8847 9.9769 9.9769 k = 0.0000 0.0000 0.0207 ( 3539 PWs) bands (ev): -33.2258 -33.2258 -14.4884 -14.4884 -14.1239 -14.1239 -14.0944 -14.0944 -1.3192 -1.3192 0.3024 0.3024 0.3670 0.3670 0.3917 0.3917 0.3944 0.3944 0.6677 0.6677 0.7345 0.7345 0.7464 0.7464 0.8299 0.8299 0.8611 0.8611 0.8774 0.8774 3.5243 3.5243 3.9360 3.9360 7.0393 7.0393 7.0603 7.0603 8.6045 8.6045 9.0740 9.0740 9.5066 9.5066 9.8851 9.8851 9.9789 9.9789 k = 0.0000 0.0000 0.0414 ( 3551 PWs) bands (ev): -33.2258 -33.2258 -14.4885 -14.4885 -14.1240 -14.1240 -14.0946 -14.0946 -1.3149 -1.3149 0.3024 0.3024 0.3669 0.3669 0.3916 0.3916 0.3946 0.3946 0.6674 0.6674 0.7346 0.7346 0.7462 0.7462 0.8298 0.8298 0.8605 0.8605 0.8782 0.8782 3.5254 3.5254 3.9407 3.9407 7.0036 7.0036 7.0404 7.0404 8.6506 8.6506 9.0352 9.0352 9.5312 9.5312 9.8695 9.8695 10.0000 10.0000 k = 0.0000 0.0000 0.0621 ( 3551 PWs) bands (ev): -33.2258 -33.2258 -14.4886 -14.4886 -14.1240 -14.1240 -14.0948 -14.0948 -1.3078 -1.3078 0.3025 0.3025 0.3668 0.3668 0.3916 0.3916 0.3951 0.3951 0.6671 0.6671 0.7349 0.7349 0.7459 0.7459 0.8298 0.8298 0.8598 0.8598 0.8795 0.8795 3.5274 3.5274 3.9484 3.9484 6.9449 6.9449 7.0120 7.0120 8.7230 8.7230 8.9771 8.9771 9.5711 9.5711 9.8238 9.8238 10.0506 10.0506 k = 0.0000 0.0000 0.0828 ( 3551 PWs) bands (ev): -33.2258 -33.2258 -14.4887 -14.4887 -14.1241 -14.1241 -14.0951 -14.0951 -1.2980 -1.2980 0.3027 0.3027 0.3667 0.3667 0.3915 0.3915 0.3957 0.3957 0.6667 0.6667 0.7352 0.7352 0.7455 0.7455 0.8298 0.8298 0.8589 0.8589 0.8812 0.8812 3.5301 3.5301 3.9591 3.9591 6.8690 6.8690 6.9750 6.9750 8.8168 8.8168 8.9059 8.9059 9.6245 9.6245 9.7563 9.7563 10.1204 10.1204 k = 0.0000 0.0000 0.1035 ( 3539 PWs) bands (ev): -33.2257 -33.2257 -14.4888 -14.4888 -14.1241 -14.1241 -14.0954 -14.0954 -1.2853 -1.2853 0.3029 0.3029 0.3665 0.3665 0.3916 0.3916 0.3964 0.3964 0.6663 0.6663 0.7357 0.7357 0.7451 0.7451 0.8298 0.8298 0.8579 0.8579 0.8832 0.8832 3.5335 3.5335 3.9728 3.9728 6.7810 6.7810 6.9302 6.9302 8.8261 8.8261 8.9273 8.9273 9.6599 9.6599 9.7035 9.7035 10.2014 10.2014 k = 0.0000 0.0000 0.1242 ( 3536 PWs) bands (ev): -33.2257 -33.2257 -14.4890 -14.4890 -14.1242 -14.1242 -14.0959 -14.0959 -1.2698 -1.2698 0.3030 0.3030 0.3664 0.3664 0.3917 0.3917 0.3973 0.3973 0.6657 0.6657 0.7362 0.7362 0.7445 0.7445 0.8298 0.8298 0.8569 0.8569 0.8854 0.8854 3.5376 3.5376 3.9894 3.9894 6.6847 6.6847 6.8791 6.8791 8.7409 8.7409 9.0511 9.0511 9.5705 9.5705 9.7747 9.7747 10.2889 10.2889 k = 0.0000 0.0000 0.1449 ( 3536 PWs) bands (ev): -33.2256 -33.2256 -14.4893 -14.4893 -14.1243 -14.1243 -14.0964 -14.0964 -1.2516 -1.2516 0.3032 0.3032 0.3663 0.3663 0.3918 0.3918 0.3982 0.3982 0.6650 0.6650 0.7368 0.7368 0.7439 0.7439 0.8298 0.8298 0.8558 0.8558 0.8878 0.8878 3.5424 3.5424 4.0088 4.0088 6.5828 6.5828 6.8228 6.8228 8.6523 8.6523 9.1852 9.1852 9.4655 9.4655 9.8624 9.8624 10.3804 10.3804 k = 0.0000 0.0000 0.1656 ( 3534 PWs) bands (ev): -33.2256 -33.2256 -14.4896 -14.4896 -14.1245 -14.1245 -14.0970 -14.0970 -1.2306 -1.2306 0.3035 0.3035 0.3662 0.3662 0.3920 0.3920 0.3992 0.3992 0.6642 0.6642 0.7375 0.7375 0.7432 0.7432 0.8298 0.8298 0.8548 0.8548 0.8904 0.8904 3.5478 3.5478 4.0310 4.0310 6.4775 6.4775 6.7627 6.7627 8.5619 8.5619 9.3275 9.3275 9.3535 9.3535 9.9587 9.9587 10.4741 10.4741 k = 0.0000 0.0000 0.1863 ( 3538 PWs) bands (ev): -33.2255 -33.2255 -14.4899 -14.4899 -14.1246 -14.1246 -14.0977 -14.0977 -1.2069 -1.2069 0.3036 0.3036 0.3662 0.3662 0.3923 0.3923 0.4003 0.4003 0.6633 0.6633 0.7383 0.7383 0.7424 0.7424 0.8298 0.8298 0.8537 0.8537 0.8932 0.8932 3.5537 3.5537 4.0558 4.0558 6.3703 6.3703 6.7000 6.7000 8.4705 8.4705 9.2365 9.2365 9.4768 9.4768 10.0619 10.0619 10.5686 10.5686 k = 0.0000 0.0000 0.2070 ( 3534 PWs) bands (ev): -33.2254 -33.2254 -14.4902 -14.4902 -14.1248 -14.1248 -14.0985 -14.0985 -1.1805 -1.1805 0.3038 0.3038 0.3662 0.3662 0.3927 0.3927 0.4015 0.4015 0.6624 0.6624 0.7392 0.7392 0.7416 0.7416 0.8298 0.8298 0.8527 0.8527 0.8961 0.8961 3.5600 3.5600 4.0830 4.0830 6.2621 6.2621 6.6357 6.6357 8.3789 8.3789 9.1163 9.1163 9.6317 9.6317 10.1702 10.1702 10.6630 10.6630 k = 0.0000 0.0000 0.2277 ( 3530 PWs) bands (ev): -33.2253 -33.2253 -14.4906 -14.4906 -14.1249 -14.1249 -14.0993 -14.0993 -1.1516 -1.1516 0.3039 0.3039 0.3664 0.3664 0.3933 0.3933 0.4028 0.4028 0.6615 0.6615 0.7401 0.7401 0.7408 0.7408 0.8299 0.8299 0.8517 0.8517 0.8991 0.8991 3.5668 3.5668 4.1126 4.1126 6.1537 6.1537 6.5708 6.5708 8.2875 8.2875 8.9939 8.9939 9.7915 9.7915 10.2824 10.2824 10.7566 10.7566 k = 0.0000 0.0000 0.2484 ( 3536 PWs) bands (ev): -33.2252 -33.2252 -14.4911 -14.4911 -14.1251 -14.1251 -14.1002 -14.1002 -1.1200 -1.1200 0.3039 0.3039 0.3667 0.3667 0.3941 0.3941 0.4042 0.4042 0.6605 0.6605 0.7396 0.7396 0.7414 0.7414 0.8299 0.8299 0.8508 0.8508 0.9023 0.9023 3.5739 3.5739 4.1444 4.1444 6.0459 6.0459 6.5059 6.5059 8.1966 8.1966 8.8704 8.8704 9.9554 9.9554 10.3970 10.3970 10.8487 10.8487 k = 0.0000 0.0000 0.2691 ( 3532 PWs) bands (ev): -33.2252 -33.2252 -14.4915 -14.4915 -14.1253 -14.1253 -14.1011 -14.1011 -1.0859 -1.0859 0.3038 0.3038 0.3671 0.3671 0.3951 0.3951 0.4056 0.4056 0.6595 0.6595 0.7387 0.7387 0.7426 0.7426 0.8301 0.8301 0.8498 0.8498 0.9056 0.9056 3.5811 3.5811 4.1781 4.1781 5.9389 5.9389 6.4419 6.4419 8.1066 8.1066 8.7465 8.7465 10.1228 10.1228 10.5125 10.5125 10.9388 10.9388 k = 0.0000 0.0000 0.2898 ( 3532 PWs) bands (ev): -33.2251 -33.2251 -14.4920 -14.4920 -14.1255 -14.1255 -14.1021 -14.1021 -1.0493 -1.0493 0.3036 0.3036 0.3676 0.3676 0.3965 0.3965 0.4071 0.4071 0.6584 0.6584 0.7377 0.7377 0.7440 0.7440 0.8302 0.8302 0.8489 0.8489 0.9089 0.9089 3.5885 3.5885 4.2135 4.2135 5.8332 5.8332 6.3793 6.3793 8.0177 8.0177 8.6228 8.6228 10.2933 10.2933 10.6274 10.6274 11.0264 11.0264 k = 0.0000 0.0000 0.3105 ( 3540 PWs) bands (ev): -33.2250 -33.2250 -14.4925 -14.4925 -14.1258 -14.1258 -14.1031 -14.1031 -1.0104 -1.0104 0.3033 0.3033 0.3682 0.3682 0.3982 0.3982 0.4086 0.4086 0.6573 0.6573 0.7368 0.7368 0.7454 0.7454 0.8304 0.8304 0.8481 0.8481 0.9123 0.9123 3.5958 3.5958 4.2505 4.2505 5.7290 5.7290 6.3187 6.3187 7.9301 7.9301 8.4999 8.4999 10.4662 10.4662 10.7401 10.7401 11.1112 11.1112 k = 0.0000 0.0000 0.3312 ( 3540 PWs) bands (ev): -33.2248 -33.2248 -14.4931 -14.4931 -14.1260 -14.1260 -14.1042 -14.1042 -0.9691 -0.9691 0.3028 0.3028 0.3688 0.3688 0.4003 0.4003 0.4103 0.4103 0.6563 0.6563 0.7358 0.7358 0.7469 0.7469 0.8307 0.8307 0.8473 0.8473 0.9158 0.9158 3.6030 3.6030 4.2887 4.2887 5.6266 5.6266 6.2605 6.2605 7.8438 7.8438 8.3781 8.3781 10.6409 10.6409 10.8490 10.8490 11.1928 11.1928 k = 0.0000 0.0000 0.3519 ( 3544 PWs) bands (ev): -33.2247 -33.2247 -14.4936 -14.4936 -14.1263 -14.1263 -14.1054 -14.1054 -0.9257 -0.9257 0.3023 0.3023 0.3696 0.3696 0.4029 0.4029 0.4120 0.4120 0.6552 0.6552 0.7349 0.7349 0.7486 0.7486 0.8310 0.8310 0.8465 0.8465 0.9194 0.9194 3.6099 3.6099 4.3279 4.3279 5.5260 5.5260 6.2052 6.2052 7.7591 7.7591 8.2579 8.2579 10.8165 10.8165 10.9526 10.9526 11.1685 11.1685 k = 0.0000 0.0000 0.3726 ( 3552 PWs) bands (ev): -33.2246 -33.2246 -14.4942 -14.4942 -14.1265 -14.1265 -14.1066 -14.1066 -0.8802 -0.8802 0.3015 0.3015 0.3703 0.3703 0.4059 0.4059 0.4141 0.4141 0.6542 0.6542 0.7340 0.7340 0.7505 0.7505 0.8314 0.8314 0.8457 0.8457 0.9230 0.9230 3.6163 3.6163 4.3678 4.3678 5.4275 5.4275 6.1532 6.1532 7.6759 7.6759 8.1395 8.1395 10.9909 10.9909 11.0484 11.0484 11.0689 11.0689 k = 0.0000 0.0000 0.3933 ( 3544 PWs) bands (ev): -33.2245 -33.2245 -14.4948 -14.4948 -14.1268 -14.1268 -14.1077 -14.1077 -0.8327 -0.8327 0.3007 0.3007 0.3711 0.3711 0.4092 0.4092 0.4167 0.4167 0.6532 0.6532 0.7332 0.7332 0.7525 0.7525 0.8319 0.8319 0.8450 0.8450 0.9267 0.9267 3.6222 3.6222 4.4079 4.4079 5.3312 5.3312 6.1049 6.1049 7.5944 7.5944 8.0232 8.0232 10.9522 10.9522 11.1366 11.1366 11.1638 11.1638 k = 0.0000 0.0000 0.4140 ( 3548 PWs) bands (ev): -33.2244 -33.2244 -14.4955 -14.4955 -14.1270 -14.1270 -14.1090 -14.1090 -0.7834 -0.7834 0.2998 0.2998 0.3717 0.3717 0.4122 0.4122 0.4205 0.4205 0.6523 0.6523 0.7325 0.7325 0.7547 0.7547 0.8325 0.8325 0.8444 0.8444 0.9304 0.9304 3.6273 3.6273 4.4480 4.4480 5.2370 5.2370 6.0605 6.0605 7.5147 7.5147 7.9092 7.9092 10.8248 10.8248 11.2164 11.2164 11.3239 11.3239 k = 0.0000 0.0000 0.4347 ( 3542 PWs) bands (ev): -33.2242 -33.2242 -14.4961 -14.4961 -14.1273 -14.1273 -14.1102 -14.1102 -0.7325 -0.7325 0.2987 0.2987 0.3723 0.3723 0.4144 0.4144 0.4260 0.4260 0.6513 0.6513 0.7319 0.7319 0.7571 0.7571 0.8333 0.8333 0.8438 0.8438 0.9342 0.9342 3.6315 3.6315 4.4875 4.4875 5.1452 5.1452 6.0205 6.0205 7.4368 7.4368 7.7978 7.7978 10.6877 10.6877 11.2854 11.2854 11.4607 11.4607 k = 0.0000 0.0000 0.4554 ( 3538 PWs) bands (ev): -33.2241 -33.2241 -14.4967 -14.4967 -14.1275 -14.1275 -14.1115 -14.1115 -0.6802 -0.6802 0.2976 0.2976 0.3729 0.3729 0.4162 0.4162 0.4331 0.4331 0.6505 0.6505 0.7315 0.7315 0.7598 0.7598 0.8341 0.8341 0.8433 0.8433 0.9380 0.9380 3.6347 3.6347 4.5261 4.5261 5.0558 5.0558 5.9849 5.9849 7.3608 7.3608 7.6889 7.6889 10.5442 10.5442 11.3437 11.3437 11.5526 11.5526 k = 0.0000 0.0000 0.4761 ( 3534 PWs) bands (ev): -33.2239 -33.2239 -14.4974 -14.4974 -14.1277 -14.1277 -14.1128 -14.1128 -0.6268 -0.6268 0.2963 0.2963 0.3734 0.3734 0.4177 0.4177 0.4417 0.4417 0.6496 0.6496 0.7313 0.7313 0.7628 0.7628 0.8350 0.8350 0.8429 0.8429 0.9419 0.9419 3.6367 3.6367 4.5632 4.5632 4.9688 4.9688 5.9542 5.9542 7.2867 7.2867 7.5827 7.5827 10.3977 10.3977 11.3908 11.3908 11.5893 11.5899 k = 0.0000 0.0000 0.4968 ( 3538 PWs) bands (ev): -33.2238 -33.2238 -14.4980 -14.4980 -14.1280 -14.1280 -14.1141 -14.1141 -0.5726 -0.5726 0.2950 0.2950 0.3738 0.3738 0.4189 0.4189 0.4516 0.4516 0.6488 0.6488 0.7313 0.7313 0.7663 0.7663 0.8360 0.8360 0.8426 0.8426 0.9457 0.9457 3.6374 3.6374 4.5982 4.5982 4.8844 4.8844 5.9285 5.9285 7.2146 7.2146 7.4792 7.4792 10.2507 10.2507 11.4262 11.4262 11.5259 11.5259 k = 0.0000 0.0000 0.5175 ( 3530 PWs) bands (ev): -33.2237 -33.2237 -14.4987 -14.4987 -14.1282 -14.1282 -14.1154 -14.1154 -0.5178 -0.5178 0.2936 0.2936 0.3742 0.3742 0.4200 0.4200 0.4631 0.4631 0.6481 0.6481 0.7317 0.7317 0.7703 0.7703 0.8371 0.8371 0.8426 0.8426 0.9497 0.9497 3.6368 3.6368 4.6306 4.6306 4.8025 4.8025 5.9080 5.9080 7.1445 7.1445 7.3785 7.3785 10.1059 10.1059 11.4488 11.4488 11.4637 11.4637 k = 0.0000 0.0000 0.5382 ( 3544 PWs) bands (ev): -33.2235 -33.2235 -14.4994 -14.4994 -14.1285 -14.1285 -14.1168 -14.1168 -0.4630 -0.4630 0.2922 0.2922 0.3744 0.3744 0.4209 0.4209 0.4760 0.4760 0.6473 0.6473 0.7322 0.7322 0.7750 0.7750 0.8382 0.8382 0.8426 0.8426 0.9537 0.9537 3.6348 3.6348 4.6596 4.6596 4.7235 4.7235 5.8927 5.8927 7.0764 7.0764 7.2803 7.2803 9.9651 9.9651 11.4026 11.4026 11.4597 11.4597 k = 0.0000 0.0000 0.5589 ( 3560 PWs) bands (ev): -33.2234 -33.2234 -14.5001 -14.5001 -14.1288 -14.1288 -14.1181 -14.1181 -0.4085 -0.4085 0.2906 0.2906 0.3747 0.3747 0.4216 0.4216 0.4903 0.4903 0.6465 0.6465 0.7332 0.7332 0.7807 0.7807 0.8391 0.8391 0.8432 0.8432 0.9579 0.9579 3.6312 3.6312 4.6450 4.6450 4.6868 4.6868 5.8828 5.8828 7.0104 7.0104 7.1847 7.1847 9.8301 9.8301 11.3448 11.3448 11.4553 11.4553 k = 0.0000 0.0000 0.5796 ( 3548 PWs) bands (ev): -33.2233 -33.2233 -14.5008 -14.5008 -14.1290 -14.1290 -14.1194 -14.1194 -0.3549 -0.3549 0.2891 0.2891 0.3750 0.3750 0.4223 0.4223 0.5060 0.5060 0.6459 0.6459 0.7346 0.7346 0.7878 0.7878 0.8398 0.8398 0.8447 0.8447 0.9624 0.9624 3.6262 3.6262 4.5715 4.5715 4.7073 4.7073 5.8784 5.8784 6.9464 6.9464 7.0915 7.0915 9.7025 9.7025 11.2887 11.2887 11.4353 11.4353 k = 0.0000 0.0000 0.6003 ( 3548 PWs) bands (ev): -33.2231 -33.2231 -14.5015 -14.5015 -14.1293 -14.1293 -14.1207 -14.1207 -0.3026 -0.3026 0.2875 0.2875 0.3752 0.3752 0.4227 0.4227 0.5226 0.5226 0.6452 0.6452 0.7363 0.7363 0.7965 0.7965 0.8403 0.8403 0.8471 0.8471 0.9672 0.9672 3.6197 3.6197 4.5000 4.5000 4.7233 4.7233 5.8794 5.8794 6.8845 6.8845 7.0004 7.0004 9.5838 9.5838 11.2338 11.2338 11.3986 11.3986 k = 0.0000 0.0000 0.6210 ( 3546 PWs) bands (ev): -33.2230 -33.2230 -14.5021 -14.5021 -14.1295 -14.1295 -14.1220 -14.1220 -0.2523 -0.2523 0.2859 0.2859 0.3755 0.3755 0.4231 0.4231 0.5399 0.5399 0.6446 0.6446 0.7384 0.7384 0.8069 0.8069 0.8408 0.8408 0.8509 0.8509 0.9727 0.9727 3.6118 3.6118 4.4312 4.4312 4.7339 4.7339 5.8857 5.8857 6.8245 6.8245 6.9114 6.9114 9.4751 9.4751 11.1801 11.1801 11.3446 11.3446 k = 0.0000 0.0000 0.6417 ( 3542 PWs) bands (ev): -33.2228 -33.2228 -14.5028 -14.5028 -14.1297 -14.1297 -14.1232 -14.1232 -0.2043 -0.2043 0.2843 0.2843 0.3758 0.3758 0.4233 0.4233 0.5570 0.5570 0.6440 0.6440 0.7408 0.7408 0.8180 0.8180 0.8416 0.8416 0.8577 0.8577 0.9793 0.9793 3.6027 3.6027 4.3650 4.3650 4.7384 4.7384 5.8973 5.8973 6.7659 6.7659 6.8245 6.8245 9.3777 9.3777 11.1274 11.1274 11.2738 11.2738 k = 0.0000 0.0000 0.6625 ( 3538 PWs) bands (ev): -33.2227 -33.2227 -14.5034 -14.5034 -14.1299 -14.1299 -14.1245 -14.1245 -0.1593 -0.1593 0.2827 0.2827 0.3760 0.3760 0.4233 0.4233 0.5733 0.5733 0.6434 0.6434 0.7433 0.7433 0.8273 0.8273 0.8427 0.8427 0.8701 0.8701 0.9879 0.9879 3.5923 3.5923 4.3015 4.3015 4.7363 4.7363 5.9140 5.9140 6.7066 6.7066 6.7418 6.7418 9.2925 9.2925 11.0757 11.0757 11.1874 11.1874 k = 0.0000 0.0000 0.6832 ( 3534 PWs) bands (ev): -33.2226 -33.2226 -14.5041 -14.5041 -14.1301 -14.1301 -14.1256 -14.1256 -0.1175 -0.1175 0.2810 0.2810 0.3763 0.3763 0.4232 0.4232 0.5880 0.5880 0.6428 0.6428 0.7458 0.7458 0.8329 0.8329 0.8443 0.8443 0.8891 0.8891 1.0004 1.0004 3.5809 3.5809 4.2408 4.2408 4.7272 4.7272 5.9356 5.9356 6.6376 6.6376 6.6719 6.6719 9.2203 9.2203 11.0249 11.0249 11.0876 11.0876 k = 0.0000 0.0000 0.7039 ( 3526 PWs) bands (ev): -33.2224 -33.2224 -14.5047 -14.5047 -14.1303 -14.1303 -14.1268 -14.1268 -0.0793 -0.0793 0.2792 0.2792 0.3767 0.3767 0.4230 0.4230 0.6006 0.6006 0.6422 0.6422 0.7484 0.7484 0.8358 0.8358 0.8463 0.8463 0.9111 0.9111 1.0206 1.0206 3.5686 3.5686 4.1828 4.1828 4.7109 4.7109 5.9620 5.9620 6.5571 6.5571 6.6166 6.6166 9.1616 9.1616 10.9732 10.9732 10.9788 10.9788 k = 0.0000 0.0000 0.7246 ( 3530 PWs) bands (ev): -33.2223 -33.2223 -14.5053 -14.5053 -14.1305 -14.1305 -14.1279 -14.1279 -0.0446 -0.0446 0.2774 0.2774 0.3770 0.3770 0.4225 0.4225 0.6110 0.6110 0.6415 0.6415 0.7508 0.7508 0.8374 0.8374 0.8483 0.8483 0.9303 0.9303 1.0527 1.0527 3.5555 3.5555 4.1275 4.1275 4.6870 4.6870 5.9929 5.9929 6.4741 6.4741 6.5670 6.5670 9.1167 9.1167 10.8579 10.8579 10.9262 10.9262 k = 0.0000 0.0000 0.7453 ( 3534 PWs) bands (ev): -33.2222 -33.2222 -14.5059 -14.5059 -14.1307 -14.1307 -14.1290 -14.1290 -0.0134 -0.0134 0.2756 0.2756 0.3774 0.3774 0.4220 0.4220 0.6192 0.6192 0.6409 0.6409 0.7530 0.7530 0.8385 0.8385 0.8503 0.8503 0.9442 0.9442 1.0987 1.0987 3.5419 3.5419 4.0750 4.0750 4.6555 4.6555 6.0279 6.0279 6.3911 6.3911 6.5206 6.5206 9.0856 9.0856 10.7331 10.7331 10.8781 10.8781 k = 0.0000 0.0000 0.7660 ( 3534 PWs) bands (ev): -33.2221 -33.2221 -14.5065 -14.5065 -14.1310 -14.1310 -14.1301 -14.1301 0.0144 0.0144 0.2737 0.2737 0.3778 0.3778 0.4213 0.4213 0.6256 0.6256 0.6404 0.6404 0.7552 0.7552 0.8393 0.8393 0.8522 0.8522 0.9536 0.9536 1.1568 1.1568 3.5280 3.5280 4.0253 4.0253 4.6163 4.6163 6.0668 6.0668 6.3091 6.3091 6.4769 6.4769 9.0679 9.0679 10.6045 10.6045 10.8309 10.8309 k = 0.0000 0.0000 0.7867 ( 3538 PWs) bands (ev): -33.2220 -33.2220 -14.5071 -14.5071 -14.1314 -14.1314 -14.1309 -14.1309 0.0392 0.0392 0.2718 0.2718 0.3782 0.3782 0.4206 0.4206 0.6303 0.6303 0.6401 0.6401 0.7571 0.7571 0.8399 0.8399 0.8542 0.8542 0.9602 0.9602 1.2246 1.2246 3.5139 3.5139 3.9783 3.9783 4.5694 4.5694 6.1090 6.1090 6.2290 6.2290 6.4358 6.4358 9.0632 9.0632 10.4739 10.4739 10.7846 10.7846 k = 0.0000 0.0000 0.8074 ( 3538 PWs) bands (ev): -33.2219 -33.2219 -14.5076 -14.5076 -14.1322 -14.1322 -14.1312 -14.1312 0.0611 0.0611 0.2698 0.2698 0.3787 0.3787 0.4197 0.4197 0.6333 0.6333 0.6404 0.6404 0.7590 0.7590 0.8406 0.8406 0.8560 0.8560 0.9651 0.9651 1.3001 1.3001 3.4997 3.4997 3.9342 3.9342 4.5150 4.5150 6.1443 6.1443 6.1614 6.1614 6.3971 6.3971 9.0706 9.0706 10.3426 10.3426 10.7391 10.7391 k = 0.0000 0.0000 0.8281 ( 3546 PWs) bands (ev): -33.2218 -33.2218 -14.5081 -14.5081 -14.1331 -14.1331 -14.1314 -14.1314 0.0806 0.0806 0.2677 0.2677 0.3792 0.3792 0.4187 0.4187 0.6345 0.6345 0.6416 0.6416 0.7607 0.7607 0.8412 0.8412 0.8578 0.8578 0.9690 0.9690 1.3819 1.3819 3.4857 3.4857 3.8928 3.8928 4.4531 4.4531 6.0746 6.0746 6.2043 6.2043 6.3609 6.3609 9.0892 9.0892 10.2121 10.2121 10.6944 10.6944 k = 0.0000 0.0000 0.8488 ( 3546 PWs) bands (ev): -33.2217 -33.2217 -14.5086 -14.5086 -14.1340 -14.1340 -14.1315 -14.1315 0.0979 0.0979 0.2656 0.2656 0.3798 0.3798 0.4176 0.4176 0.6345 0.6345 0.6434 0.6434 0.7623 0.7623 0.8418 0.8418 0.8595 0.8595 0.9722 0.9722 1.4690 1.4690 3.4720 3.4720 3.8543 3.8543 4.3842 4.3842 6.0033 6.0033 6.2549 6.2549 6.3271 6.3271 9.1179 9.1179 10.0834 10.0834 10.6503 10.6503 k = 0.0000 0.0000 0.8695 ( 3522 PWs) bands (ev): -33.2216 -33.2216 -14.5090 -14.5090 -14.1347 -14.1347 -14.1316 -14.1316 0.1134 0.1134 0.2634 0.2634 0.3805 0.3805 0.4165 0.4165 0.6340 0.6340 0.6452 0.6452 0.7639 0.7639 0.8425 0.8425 0.8613 0.8613 0.9749 0.9749 1.5606 1.5606 3.4588 3.4588 3.8186 3.8186 4.3085 4.3085 5.9360 5.9360 6.2952 6.2952 6.3081 6.3081 9.1557 9.1557 9.9575 9.9575 10.6068 10.6068 k = 0.0000 0.0000 0.8902 ( 3530 PWs) bands (ev): -33.2215 -33.2215 -14.5094 -14.5094 -14.1355 -14.1355 -14.1317 -14.1317 0.1271 0.1271 0.2611 0.2611 0.3811 0.3811 0.4153 0.4153 0.6333 0.6333 0.6468 0.6468 0.7652 0.7652 0.8430 0.8430 0.8628 0.8628 0.9772 0.9772 1.6559 1.6559 3.4461 3.4461 3.7857 3.7857 4.2266 4.2266 5.8734 5.8734 6.2668 6.2668 6.3616 6.3616 9.2012 9.2012 9.8353 9.8353 10.5636 10.5636 k = 0.0000 0.0000 0.9109 ( 3520 PWs) bands (ev): -33.2214 -33.2214 -14.5098 -14.5098 -14.1362 -14.1362 -14.1318 -14.1318 0.1394 0.1394 0.2588 0.2588 0.3819 0.3819 0.4142 0.4142 0.6325 0.6325 0.6481 0.6481 0.7666 0.7666 0.8436 0.8436 0.8643 0.8643 0.9791 0.9791 1.7542 1.7542 3.4342 3.4342 3.7557 3.7557 4.1392 4.1392 5.8159 5.8159 6.2404 6.2404 6.4161 6.4161 9.2533 9.2533 9.7179 9.7179 10.5206 10.5207 k = 0.0000 0.0000 0.9316 ( 3516 PWs) bands (ev): -33.2213 -33.2213 -14.5101 -14.5101 -14.1368 -14.1368 -14.1319 -14.1319 0.1505 0.1505 0.2563 0.2563 0.3826 0.3826 0.4130 0.4130 0.6318 0.6318 0.6492 0.6492 0.7678 0.7678 0.8441 0.8441 0.8657 0.8657 0.9808 0.9808 1.8551 1.8551 3.4230 3.4230 3.7285 3.7285 4.0471 4.0471 5.7637 5.7637 6.2165 6.2165 6.4705 6.4705 9.3106 9.3106 9.6062 9.6062 10.4777 10.4777 k = 0.0000 0.0000 0.9523 ( 3516 PWs) bands (ev): -33.2213 -33.2213 -14.5105 -14.5105 -14.1374 -14.1374 -14.1320 -14.1320 0.1604 0.1604 0.2538 0.2538 0.3833 0.3833 0.4118 0.4118 0.6310 0.6310 0.6502 0.6502 0.7688 0.7688 0.8445 0.8445 0.8669 0.8669 0.9823 0.9823 1.9576 1.9576 3.4128 3.4128 3.7041 3.7041 3.9510 3.9510 5.7171 5.7171 6.1951 6.1951 6.5240 6.5240 9.3718 9.3718 9.5014 9.5014 10.4347 10.4347 k = 0.0000 0.0000 0.9730 ( 3512 PWs) bands (ev): -33.2212 -33.2212 -14.5107 -14.5107 -14.1378 -14.1378 -14.1321 -14.1321 0.1692 0.1692 0.2511 0.2511 0.3841 0.3841 0.4106 0.4106 0.6303 0.6303 0.6510 0.6510 0.7698 0.7698 0.8450 0.8450 0.8680 0.8680 0.9835 0.9835 2.0611 2.0611 3.4036 3.4036 3.6826 3.6826 3.8523 3.8523 5.6761 5.6761 6.1762 6.1762 6.5755 6.5755 9.4015 9.4015 9.4385 9.4385 10.3913 10.3913 k = 0.0000 0.0000 0.9937 ( 3520 PWs) bands (ev): -33.2211 -33.2211 -14.5110 -14.5110 -14.1383 -14.1383 -14.1322 -14.1322 0.1772 0.1772 0.2484 0.2484 0.3848 0.3848 0.4094 0.4094 0.6296 0.6296 0.6516 0.6516 0.7706 0.7706 0.8453 0.8453 0.8690 0.8690 0.9846 0.9846 2.1645 2.1645 3.3954 3.3954 3.6639 3.6639 3.7522 3.7522 5.6407 5.6407 6.1598 6.1598 6.6241 6.6241 9.3147 9.3147 9.5023 9.5023 10.3477 10.3477 k = 0.0000 0.0000 1.0144 ( 3516 PWs) bands (ev): -33.2211 -33.2211 -14.5112 -14.5112 -14.1387 -14.1387 -14.1322 -14.1322 0.1842 0.1842 0.2457 0.2457 0.3856 0.3856 0.4083 0.4083 0.6290 0.6290 0.6522 0.6522 0.7713 0.7713 0.8457 0.8457 0.8699 0.8699 0.9854 0.9854 2.2664 2.2664 3.3884 3.3884 3.6459 3.6459 3.6546 3.6546 5.6109 5.6109 6.1459 6.1459 6.6684 6.6684 9.2367 9.2367 9.5673 9.5673 10.3038 10.3038 k = 0.0000 0.0000 1.0351 ( 3512 PWs) bands (ev): -33.2211 -33.2211 -14.5114 -14.5114 -14.1390 -14.1390 -14.1323 -14.1323 0.1904 0.1904 0.2430 0.2430 0.3863 0.3863 0.4074 0.4074 0.6285 0.6285 0.6526 0.6526 0.7719 0.7719 0.8460 0.8460 0.8706 0.8706 0.9861 0.9861 2.3645 2.3645 3.3826 3.3826 3.5552 3.5552 3.6356 3.6356 5.5867 5.5867 6.1345 6.1345 6.7071 6.7071 9.1703 9.1703 9.6301 9.6301 10.2605 10.2605 k = 0.0000 0.0000 1.0558 ( 3520 PWs) bands (ev): -33.2210 -33.2210 -14.5115 -14.5115 -14.1392 -14.1392 -14.1323 -14.1323 0.1956 0.1956 0.2405 0.2405 0.3868 0.3868 0.4065 0.4065 0.6281 0.6281 0.6529 0.6529 0.7723 0.7723 0.8462 0.8462 0.8711 0.8711 0.9866 0.9866 2.4554 2.4554 3.3778 3.3778 3.4654 3.4654 3.6254 3.6254 5.5679 5.5679 6.1257 6.1257 6.7391 6.7391 9.1167 9.1167 9.6882 9.6882 10.2190 10.2190 k = 0.0000 0.0000 1.0765 ( 3524 PWs) bands (ev): -33.2210 -33.2210 -14.5116 -14.5116 -14.1394 -14.1394 -14.1324 -14.1324 0.1996 0.1996 0.2382 0.2382 0.3873 0.3873 0.4059 0.4059 0.6278 0.6278 0.6531 0.6531 0.7726 0.7726 0.8463 0.8463 0.8715 0.8715 0.9870 0.9870 2.5328 2.5328 3.3724 3.3724 3.3903 3.3903 3.6182 3.6182 5.5545 5.5545 6.1193 6.1193 6.7630 6.7630 9.0774 9.0774 9.7375 9.7375 10.1823 10.1823 k = 0.0000 0.0000 1.0972 ( 3528 PWs) bands (ev): -33.2210 -33.2210 -14.5117 -14.5117 -14.1395 -14.1395 -14.1324 -14.1324 0.2023 0.2023 0.2367 0.2367 0.3875 0.3875 0.4055 0.4055 0.6276 0.6276 0.6532 0.6532 0.7728 0.7728 0.8464 0.8464 0.8718 0.8718 0.9872 0.9872 2.5874 2.5874 3.3323 3.3323 3.3740 3.3740 3.6139 3.6139 5.5465 5.5465 6.1155 6.1155 6.7777 6.7777 9.0534 9.0534 9.7723 9.7723 10.1554 10.1554 k = 0.0000 0.0000 1.1179 ( 3524 PWs) bands (ev): -33.2210 -33.2210 -14.5117 -14.5117 -14.1396 -14.1396 -14.1324 -14.1324 0.2032 0.2032 0.2361 0.2361 0.3877 0.3877 0.4054 0.4054 0.6276 0.6276 0.6533 0.6533 0.7729 0.7729 0.8464 0.8464 0.8719 0.8719 0.9873 0.9873 2.6076 2.6076 3.3125 3.3125 3.3730 3.3730 3.6125 3.6125 5.5439 5.5439 6.1143 6.1143 6.7827 6.7827 9.0453 9.0453 9.7851 9.7851 10.1453 10.1453 k = 0.0000 0.0000 1.1179 ( 3524 PWs) bands (ev): -33.2210 -33.2210 -14.5117 -14.5117 -14.1396 -14.1396 -14.1324 -14.1324 0.2032 0.2032 0.2361 0.2361 0.3877 0.3877 0.4054 0.4054 0.6276 0.6276 0.6533 0.6533 0.7729 0.7729 0.8464 0.8464 0.8719 0.8719 0.9873 0.9873 2.6076 2.6076 3.3125 3.3125 3.3730 3.3730 3.6125 3.6125 5.5439 5.5439 6.1143 6.1143 6.7827 6.7827 9.0453 9.0453 9.7851 9.7851 10.1453 10.1453 k =-0.0089 0.0179 1.1179 ( 3524 PWs) bands (ev): -33.2210 -33.2210 -14.5117 -14.5117 -14.1395 -14.1395 -14.1324 -14.1324 0.2032 0.2032 0.2362 0.2362 0.3875 0.3875 0.4055 0.4055 0.6272 0.6272 0.6533 0.6533 0.7728 0.7728 0.8464 0.8464 0.8718 0.8718 0.9873 0.9873 2.6075 2.6075 3.3054 3.3054 3.3180 3.3180 3.6787 3.6787 5.5343 5.5343 6.1237 6.1237 6.7842 6.7842 9.0451 9.0451 9.7880 9.7880 10.1451 10.1451 k =-0.0179 0.0357 1.1179 ( 3522 PWs) bands (ev): -33.2210 -33.2210 -14.5116 -14.5116 -14.1394 -14.1394 -14.1324 -14.1324 0.2033 0.2033 0.2364 0.2364 0.3869 0.3869 0.4058 0.4058 0.6262 0.6262 0.6535 0.6535 0.7727 0.7727 0.8462 0.8462 0.8717 0.8717 0.9871 0.9871 2.6074 2.6074 3.1920 3.1920 3.3190 3.3190 3.8037 3.8037 5.5073 5.5073 6.1503 6.1503 6.7884 6.7884 9.0447 9.0447 9.7965 9.7965 10.1443 10.1443 k =-0.0268 0.0536 1.1179 ( 3518 PWs) bands (ev): -33.2210 -33.2210 -14.5115 -14.5115 -14.1393 -14.1393 -14.1323 -14.1323 0.2033 0.2033 0.2368 0.2368 0.3860 0.3860 0.4063 0.4063 0.6245 0.6245 0.6538 0.6538 0.7724 0.7724 0.8460 0.8460 0.8715 0.8715 0.9869 0.9869 2.6071 2.6071 3.0664 3.0664 3.3259 3.3259 3.9432 3.9432 5.4669 5.4669 6.1900 6.1900 6.7955 6.7955 9.0441 9.0441 9.8105 9.8105 10.1432 10.1432 k =-0.0357 0.0714 1.1179 ( 3522 PWs) bands (ev): -33.2211 -33.2211 -14.5114 -14.5114 -14.1391 -14.1391 -14.1323 -14.1323 0.2034 0.2034 0.2374 0.2374 0.3847 0.3847 0.4068 0.4068 0.6222 0.6222 0.6542 0.6542 0.7720 0.7720 0.8456 0.8456 0.8712 0.8712 0.9866 0.9866 2.6065 2.6065 2.9400 2.9400 3.3357 3.3357 4.0890 4.0890 5.4175 5.4175 6.2390 6.2390 6.8055 6.8055 9.0432 9.0432 9.8293 9.8293 10.1415 10.1415 k =-0.0447 0.0893 1.1179 ( 3516 PWs) bands (ev): -33.2211 -33.2211 -14.5112 -14.5112 -14.1388 -14.1388 -14.1322 -14.1322 0.2036 0.2036 0.2381 0.2381 0.3832 0.3832 0.4075 0.4075 0.6192 0.6192 0.6545 0.6545 0.7715 0.7715 0.8451 0.8451 0.8709 0.8709 0.9863 0.9863 2.6056 2.6056 2.8150 2.8150 3.3484 3.3484 4.2390 4.2390 5.3623 5.3623 6.2940 6.2940 6.8183 6.8183 9.0421 9.0421 9.8524 9.8524 10.1395 10.1395 k =-0.0536 0.1072 1.1179 ( 3512 PWs) bands (ev): -33.2211 -33.2211 -14.5110 -14.5110 -14.1384 -14.1384 -14.1322 -14.1322 0.2038 0.2038 0.2390 0.2390 0.3814 0.3814 0.4082 0.4082 0.6156 0.6156 0.6548 0.6548 0.7709 0.7709 0.8446 0.8446 0.8705 0.8705 0.9859 0.9859 2.6039 2.6039 2.6927 2.6927 3.3639 3.3639 4.3923 4.3923 5.3038 5.3038 6.3531 6.3531 6.8339 6.8339 9.0409 9.0409 9.8788 9.8788 10.1371 10.1371 k =-0.0625 0.1250 1.1179 ( 3516 PWs) bands (ev): -33.2212 -33.2212 -14.5108 -14.5108 -14.1380 -14.1380 -14.1321 -14.1321 0.2039 0.2039 0.2400 0.2400 0.3793 0.3793 0.4088 0.4088 0.6114 0.6114 0.6551 0.6551 0.7703 0.7703 0.8440 0.8440 0.8700 0.8700 0.9853 0.9853 2.5697 2.5697 2.6051 2.6051 3.3821 3.3821 4.5485 4.5485 5.2438 5.2438 6.4150 6.4150 6.8523 6.8523 9.0396 9.0396 9.9075 9.9075 10.1344 10.1344 k =-0.0625 0.1250 1.1179 ( 3516 PWs) bands (ev): -33.2212 -33.2212 -14.5108 -14.5108 -14.1380 -14.1380 -14.1321 -14.1321 0.2039 0.2039 0.2400 0.2400 0.3793 0.3793 0.4088 0.4088 0.6114 0.6114 0.6551 0.6551 0.7703 0.7703 0.8440 0.8440 0.8700 0.8700 0.9853 0.9853 2.5697 2.5697 2.6051 2.6051 3.3821 3.3821 4.5485 4.5485 5.2438 5.2438 6.4150 6.4150 6.8523 6.8523 9.0396 9.0396 9.9075 9.9075 10.1344 10.1344 k =-0.0690 0.1379 1.1035 ( 3514 PWs) bands (ev): -33.2212 -33.2212 -14.5106 -14.5106 -14.1377 -14.1377 -14.1320 -14.1320 0.2036 0.2036 0.2410 0.2410 0.3777 0.3777 0.4093 0.4093 0.6079 0.6079 0.6553 0.6553 0.7697 0.7697 0.8434 0.8434 0.8696 0.8696 0.9849 0.9849 2.4871 2.4871 2.5939 2.5939 3.4043 3.4043 4.6630 4.6630 5.2027 5.2027 6.4608 6.4608 6.8650 6.8650 9.0426 9.0426 9.9221 9.9221 10.1377 10.1377 k =-0.0754 0.1508 1.0891 ( 3514 PWs) bands (ev): -33.2213 -33.2213 -14.5104 -14.5104 -14.1373 -14.1373 -14.1319 -14.1319 0.2025 0.2025 0.2425 0.2425 0.3759 0.3759 0.4098 0.4098 0.6042 0.6042 0.6554 0.6554 0.7689 0.7689 0.8428 0.8428 0.8691 0.8691 0.9843 0.9843 2.4061 2.4061 2.5698 2.5698 3.4397 3.4397 4.7794 4.7794 5.1670 5.1670 6.5073 6.5073 6.8744 6.8744 9.0534 9.0534 9.9250 9.9250 10.1501 10.1501 k =-0.0818 0.1636 1.0747 ( 3521 PWs) bands (ev): -33.2213 -33.2213 -14.5102 -14.5102 -14.1370 -14.1370 -14.1317 -14.1317 0.2010 0.2010 0.2442 0.2442 0.3740 0.3740 0.4102 0.4102 0.6002 0.6002 0.6554 0.6554 0.7681 0.7681 0.8421 0.8421 0.8685 0.8685 0.9837 0.9837 2.3277 2.3277 2.5353 2.5353 3.4838 3.4838 4.8974 4.8974 5.1384 5.1384 6.5539 6.5539 6.8810 6.8810 9.0719 9.0719 9.9202 9.9202 10.1673 10.1673 k =-0.0883 0.1765 1.0604 ( 3523 PWs) bands (ev): -33.2214 -33.2214 -14.5099 -14.5099 -14.1367 -14.1367 -14.1314 -14.1314 0.1990 0.1990 0.2461 0.2461 0.3719 0.3719 0.4107 0.4107 0.5959 0.5959 0.6554 0.6554 0.7672 0.7672 0.8414 0.8414 0.8678 0.8678 0.9830 0.9830 2.2523 2.2523 2.4938 2.4938 3.5316 3.5316 5.0164 5.0164 5.1188 5.1188 6.6001 6.6001 6.8851 6.8851 9.0977 9.0977 9.9119 9.9119 10.1850 10.1850 k =-0.0947 0.1893 1.0460 ( 3525 PWs) bands (ev): -33.2215 -33.2215 -14.5096 -14.5096 -14.1365 -14.1365 -14.1310 -14.1310 0.1966 0.1966 0.2481 0.2481 0.3697 0.3697 0.4112 0.4112 0.5913 0.5913 0.6553 0.6553 0.7662 0.7662 0.8406 0.8406 0.8670 0.8670 0.9822 0.9822 2.1798 2.1798 2.4478 2.4478 3.5792 3.5792 5.1059 5.1059 5.1399 5.1399 6.6455 6.6455 6.8874 6.8874 9.1305 9.1305 9.9028 9.9028 10.2002 10.2002 k =-0.1011 0.2022 1.0316 ( 3519 PWs) bands (ev): -33.2215 -33.2215 -14.5092 -14.5092 -14.1364 -14.1364 -14.1304 -14.1304 0.1939 0.1939 0.2501 0.2501 0.3674 0.3674 0.4116 0.4116 0.5864 0.5864 0.6551 0.6551 0.7651 0.7651 0.8397 0.8397 0.8662 0.8662 0.9813 0.9813 2.1103 2.1103 2.3993 2.3993 3.6230 3.6230 5.1102 5.1102 5.2587 5.2587 6.6897 6.6897 6.8887 6.8887 9.1700 9.1700 9.8949 9.8949 10.2114 10.2114 k =-0.1076 0.2151 1.0172 ( 3515 PWs) bands (ev): -33.2216 -33.2216 -14.5089 -14.5089 -14.1363 -14.1363 -14.1297 -14.1297 0.1910 0.1910 0.2521 0.2521 0.3651 0.3651 0.4119 0.4119 0.5811 0.5811 0.6549 0.6549 0.7639 0.7639 0.8388 0.8388 0.8654 0.8654 0.9804 0.9804 2.0440 2.0440 2.3497 2.3497 3.6605 3.6605 5.1265 5.1265 5.3790 5.3790 6.7323 6.7323 6.8900 6.8900 9.2156 9.2156 9.8891 9.8891 10.2178 10.2178 k =-0.1140 0.2279 1.0028 ( 3515 PWs) bands (ev): -33.2217 -33.2217 -14.5085 -14.5085 -14.1363 -14.1363 -14.1288 -14.1288 0.1879 0.1879 0.2539 0.2539 0.3626 0.3626 0.4121 0.4121 0.5756 0.5756 0.6547 0.6547 0.7626 0.7626 0.8379 0.8379 0.8645 0.8645 0.9794 0.9794 1.9808 1.9808 2.3000 2.3000 3.6896 3.6896 5.1572 5.1572 5.4982 5.4982 6.7729 6.7729 6.8926 6.8926 9.2668 9.2668 9.8862 9.8862 10.2192 10.2192 k =-0.1204 0.2408 0.9884 ( 3519 PWs) bands (ev): -33.2218 -33.2218 -14.5081 -14.5081 -14.1364 -14.1364 -14.1279 -14.1279 0.1845 0.1845 0.2556 0.2556 0.3599 0.3599 0.4122 0.4122 0.5698 0.5698 0.6544 0.6544 0.7612 0.7612 0.8369 0.8369 0.8636 0.8636 0.9784 0.9784 1.9207 1.9207 2.2507 2.2507 3.7095 3.7095 5.2029 5.2029 5.6150 5.6150 6.8112 6.8112 6.8982 6.8982 9.3232 9.3232 9.8867 9.8867 10.2157 10.2157 k =-0.1269 0.2537 0.9740 ( 3508 PWs) bands (ev): -33.2218 -33.2218 -14.5077 -14.5077 -14.1364 -14.1364 -14.1269 -14.1269 0.1811 0.1811 0.2571 0.2571 0.3573 0.3573 0.4122 0.4122 0.5638 0.5638 0.6540 0.6540 0.7599 0.7599 0.8359 0.8359 0.8627 0.8627 0.9774 0.9774 1.8638 1.8638 2.2025 2.2025 3.7200 3.7200 5.2634 5.2634 5.7277 5.7277 6.8468 6.8468 6.9089 6.9089 9.3841 9.3841 9.8908 9.8908 10.2077 10.2077 k =-0.1333 0.2665 0.9597 ( 3514 PWs) bands (ev): -33.2219 -33.2219 -14.5073 -14.5073 -14.1366 -14.1366 -14.1258 -14.1258 0.1775 0.1775 0.2584 0.2584 0.3545 0.3545 0.4119 0.4119 0.5575 0.5575 0.6536 0.6536 0.7584 0.7584 0.8348 0.8348 0.8617 0.8617 0.9763 0.9763 1.8100 1.8100 2.1557 2.1557 3.7219 3.7219 5.3376 5.3376 5.8343 5.8343 6.8798 6.8798 6.9269 6.9269 9.4491 9.4491 9.8988 9.8988 10.1956 10.1956 k =-0.1397 0.2794 0.9453 ( 3517 PWs) bands (ev): -33.2220 -33.2220 -14.5069 -14.5069 -14.1368 -14.1368 -14.1246 -14.1246 0.1738 0.1738 0.2594 0.2594 0.3517 0.3517 0.4115 0.4115 0.5511 0.5511 0.6531 0.6531 0.7570 0.7570 0.8337 0.8337 0.8607 0.8607 0.9752 0.9752 1.7594 1.7594 2.1105 2.1105 3.7161 3.7161 5.4242 5.4242 5.9321 5.9321 6.9106 6.9106 6.9546 6.9546 9.5177 9.5177 9.9107 9.9107 10.1799 10.1799 k =-0.1462 0.2923 0.9309 ( 3521 PWs) bands (ev): -33.2221 -33.2221 -14.5065 -14.5065 -14.1370 -14.1370 -14.1234 -14.1234 0.1700 0.1700 0.2601 0.2601 0.3488 0.3488 0.4109 0.4109 0.5446 0.5446 0.6526 0.6526 0.7555 0.7555 0.8325 0.8325 0.8598 0.8598 0.9742 0.9742 1.7120 1.7120 2.0671 2.0671 3.7042 3.7042 5.5218 5.5218 6.0183 6.0183 6.9396 6.9396 6.9944 6.9944 9.5895 9.5895 9.9265 9.9265 10.1610 10.1610 k =-0.1526 0.3051 0.9165 ( 3529 PWs) bands (ev): -33.2222 -33.2222 -14.5062 -14.5062 -14.1372 -14.1372 -14.1222 -14.1222 0.1661 0.1661 0.2605 0.2605 0.3460 0.3460 0.4101 0.4101 0.5380 0.5380 0.6520 0.6520 0.7540 0.7540 0.8313 0.8313 0.8589 0.8589 0.9731 0.9731 1.6677 1.6677 2.0256 2.0256 3.6872 3.6872 5.6287 5.6287 6.0904 6.0904 6.9660 6.9660 7.0501 7.0501 9.6639 9.6639 9.9461 9.9461 10.1397 10.1397 k =-0.1590 0.3180 0.9021 ( 3529 PWs) bands (ev): -33.2223 -33.2223 -14.5058 -14.5058 -14.1375 -14.1375 -14.1210 -14.1210 0.1622 0.1622 0.2604 0.2604 0.3432 0.3432 0.4090 0.4090 0.5315 0.5315 0.6515 0.6515 0.7525 0.7525 0.8302 0.8302 0.8581 0.8581 0.9720 0.9720 1.6264 1.6264 1.9862 1.9862 3.6666 3.6666 5.7437 5.7437 6.1471 6.1471 6.9892 6.9892 7.1235 7.1235 9.7407 9.7407 9.9691 9.9691 10.1164 10.1164 k =-0.1655 0.3309 0.8877 ( 3533 PWs) bands (ev): -33.2224 -33.2224 -14.5054 -14.5054 -14.1377 -14.1377 -14.1197 -14.1197 0.1582 0.1582 0.2599 0.2599 0.3404 0.3404 0.4076 0.4076 0.5252 0.5252 0.6509 0.6509 0.7511 0.7511 0.8290 0.8290 0.8572 0.8572 0.9710 0.9710 1.5882 1.5882 1.9489 1.9489 3.6434 3.6434 5.8654 5.8654 6.1889 6.1889 7.0094 7.0094 7.2143 7.2143 9.8195 9.8195 9.9950 9.9950 10.0920 10.0920 k =-0.1719 0.3437 0.8734 ( 3533 PWs) bands (ev): -33.2225 -33.2225 -14.5050 -14.5050 -14.1380 -14.1380 -14.1185 -14.1185 0.1542 0.1542 0.2590 0.2590 0.3379 0.3379 0.4060 0.4060 0.5190 0.5190 0.6503 0.6503 0.7497 0.7497 0.8278 0.8278 0.8565 0.8565 0.9700 0.9700 1.5528 1.5528 1.9137 1.9137 3.6185 3.6185 5.9927 5.9927 6.2175 6.2175 7.0269 7.0269 7.3207 7.3207 9.8999 9.8999 10.0209 10.0209 10.0692 10.0692 k =-0.1783 0.3566 0.8590 ( 3529 PWs) bands (ev): -33.2226 -33.2226 -14.5046 -14.5046 -14.1382 -14.1382 -14.1172 -14.1172 0.1501 0.1501 0.2575 0.2575 0.3355 0.3355 0.4041 0.4041 0.5132 0.5132 0.6496 0.6496 0.7484 0.7484 0.8267 0.8267 0.8558 0.8558 0.9690 0.9690 1.5203 1.5203 1.8807 1.8807 3.5926 3.5926 6.1246 6.1246 6.2356 6.2356 7.0418 7.0418 7.4401 7.4401 9.9813 9.9813 10.0252 10.0252 10.0699 10.0699 k =-0.1848 0.3695 0.8446 ( 3529 PWs) bands (ev): -33.2227 -33.2227 -14.5042 -14.5042 -14.1384 -14.1384 -14.1159 -14.1159 0.1461 0.1461 0.2555 0.2555 0.3333 0.3333 0.4020 0.4020 0.5078 0.5078 0.6490 0.6490 0.7472 0.7472 0.8255 0.8255 0.8552 0.8552 0.9680 0.9680 1.4906 1.4906 1.8499 1.8499 3.5664 3.5664 6.2440 6.2440 6.2621 6.2621 7.0545 7.0545 7.5700 7.5700 10.0005 10.0005 10.0645 10.0645 10.1001 10.1001 k =-0.1912 0.3823 0.8302 ( 3523 PWs) bands (ev): -33.2228 -33.2228 -14.5039 -14.5039 -14.1386 -14.1386 -14.1147 -14.1147 0.1421 0.1421 0.2530 0.2530 0.3314 0.3314 0.3997 0.3997 0.5028 0.5028 0.6484 0.6484 0.7460 0.7460 0.8244 0.8244 0.8546 0.8546 0.9671 0.9671 1.4634 1.4634 1.8212 1.8212 3.5404 3.5404 6.2493 6.2493 6.3996 6.3996 7.0653 7.0653 7.7080 7.7080 9.9717 9.9717 10.1354 10.1354 10.1485 10.1485 k =-0.1976 0.3952 0.8158 ( 3523 PWs) bands (ev): -33.2229 -33.2229 -14.5035 -14.5035 -14.1389 -14.1389 -14.1136 -14.1136 0.1382 0.1382 0.2499 0.2499 0.3298 0.3298 0.3971 0.3971 0.4982 0.4982 0.6478 0.6478 0.7449 0.7449 0.8234 0.8234 0.8540 0.8540 0.9663 0.9663 1.4388 1.4388 1.7947 1.7947 3.5149 3.5149 6.2494 6.2494 6.5402 6.5402 7.0745 7.0745 7.8525 7.8525 9.9412 9.9412 10.1742 10.1742 10.2317 10.2317 k =-0.2041 0.4080 0.8014 ( 3527 PWs) bands (ev): -33.2229 -33.2229 -14.5032 -14.5032 -14.1391 -14.1391 -14.1124 -14.1124 0.1343 0.1343 0.2464 0.2464 0.3285 0.3285 0.3945 0.3945 0.4941 0.4941 0.6473 0.6473 0.7439 0.7439 0.8223 0.8223 0.8535 0.8535 0.9655 0.9655 1.4166 1.4166 1.7703 1.7703 3.4904 3.4904 6.2466 6.2466 6.6818 6.6818 7.0828 7.0828 8.0019 8.0019 9.9095 9.9095 10.2138 10.2138 10.3152 10.3152 k =-0.2105 0.4209 0.7871 ( 3522 PWs) bands (ev): -33.2230 -33.2230 -14.5029 -14.5029 -14.1393 -14.1393 -14.1114 -14.1114 0.1307 0.1307 0.2426 0.2426 0.3275 0.3275 0.3917 0.3917 0.4905 0.4905 0.6467 0.6467 0.7431 0.7431 0.8213 0.8213 0.8531 0.8531 0.9647 0.9647 1.3967 1.3967 1.7480 1.7480 3.4670 3.4670 6.2420 6.2420 6.8222 6.8222 7.0915 7.0915 8.1550 8.1550 9.8767 9.8767 10.2541 10.2541 10.3982 10.3982 k =-0.2169 0.4338 0.7727 ( 3520 PWs) bands (ev): -33.2231 -33.2231 -14.5027 -14.5027 -14.1395 -14.1395 -14.1103 -14.1103 0.1271 0.1271 0.2385 0.2385 0.3267 0.3267 0.3890 0.3890 0.4874 0.4874 0.6462 0.6462 0.7423 0.7423 0.8204 0.8204 0.8528 0.8528 0.9641 0.9641 1.3790 1.3790 1.7278 1.7278 3.4451 3.4451 6.2362 6.2362 6.9553 6.9553 7.1062 7.1062 8.3109 8.3109 9.8425 9.8425 10.2947 10.2947 10.4796 10.4796 k =-0.2234 0.4466 0.7583 ( 3520 PWs) bands (ev): -33.2231 -33.2231 -14.5024 -14.5024 -14.1397 -14.1397 -14.1094 -14.1094 0.1237 0.1237 0.2343 0.2343 0.3262 0.3262 0.3862 0.3862 0.4847 0.4847 0.6457 0.6457 0.7416 0.7416 0.8195 0.8195 0.8525 0.8525 0.9635 0.9635 1.3633 1.3633 1.7097 1.7097 3.4248 3.4248 6.2300 6.2300 7.0478 7.0478 7.1594 7.1594 8.4686 8.4686 9.8068 9.8068 10.3350 10.3350 10.5579 10.5579 k =-0.2298 0.4595 0.7439 ( 3516 PWs) bands (ev): -33.2232 -33.2232 -14.5022 -14.5022 -14.1398 -14.1398 -14.1085 -14.1085 0.1206 0.1206 0.2302 0.2302 0.3258 0.3258 0.3837 0.3837 0.4824 0.4824 0.6453 0.6453 0.7410 0.7410 0.8187 0.8187 0.8522 0.8522 0.9629 0.9629 1.3496 1.3496 1.6936 1.6936 3.4063 3.4063 6.2236 6.2236 7.0736 7.0736 7.2760 7.2760 8.6271 8.6271 9.7695 9.7695 10.3750 10.3750 10.6294 10.6294 k =-0.2362 0.4724 0.7295 ( 3516 PWs) bands (ev): -33.2233 -33.2233 -14.5020 -14.5020 -14.1400 -14.1400 -14.1078 -14.1078 0.1178 0.1178 0.2261 0.2261 0.3257 0.3257 0.3812 0.3812 0.4805 0.4805 0.6449 0.6449 0.7405 0.7405 0.8179 0.8179 0.8520 0.8520 0.9624 0.9624 1.3377 1.3377 1.6794 1.6794 3.3897 3.3897 6.2174 6.2174 7.0809 7.0809 7.4063 7.4063 8.7855 8.7855 9.7303 9.7303 10.4142 10.4142 10.6857 10.6857 k =-0.2427 0.4852 0.7151 ( 3524 PWs) bands (ev): -33.2233 -33.2233 -14.5018 -14.5018 -14.1401 -14.1401 -14.1071 -14.1071 0.1152 0.1152 0.2224 0.2224 0.3255 0.3255 0.3790 0.3790 0.4788 0.4788 0.6446 0.6446 0.7400 0.7400 0.8172 0.8172 0.8518 0.8518 0.9620 0.9620 1.3276 1.3276 1.6672 1.6672 3.3751 3.3751 6.2117 6.2117 7.0842 7.0842 7.5341 7.5341 8.9425 8.9425 9.6895 9.6895 10.4527 10.4527 10.7078 10.7078 k =-0.2491 0.4981 0.7008 ( 3536 PWs) bands (ev): -33.2234 -33.2234 -14.5017 -14.5017 -14.1403 -14.1403 -14.1066 -14.1066 0.1129 0.1129 0.2190 0.2190 0.3255 0.3255 0.3770 0.3770 0.4775 0.4775 0.6442 0.6442 0.7396 0.7396 0.8166 0.8166 0.8516 0.8516 0.9616 0.9616 1.3192 1.3192 1.6569 1.6569 3.3626 3.3626 6.2065 6.2065 7.0859 7.0859 7.6543 7.6543 9.0963 9.0963 9.6478 9.6478 10.4905 10.4905 10.6775 10.6775 k =-0.2555 0.5110 0.6864 ( 3527 PWs) bands (ev): -33.2234 -33.2234 -14.5016 -14.5016 -14.1403 -14.1403 -14.1061 -14.1061 0.1111 0.1111 0.2162 0.2162 0.3255 0.3255 0.3754 0.3754 0.4765 0.4765 0.6440 0.6440 0.7393 0.7393 0.8161 0.8161 0.8515 0.8515 0.9613 0.9613 1.3124 1.3124 1.6485 1.6485 3.3523 3.3523 6.2022 6.2022 7.0868 7.0868 7.7631 7.7631 9.2443 9.2443 9.6065 9.6065 10.5275 10.5275 10.6069 10.6069 k =-0.2620 0.5238 0.6720 ( 3531 PWs) bands (ev): -33.2234 -33.2234 -14.5015 -14.5015 -14.1404 -14.1404 -14.1057 -14.1057 0.1096 0.1096 0.2139 0.2139 0.3256 0.3256 0.3740 0.3740 0.4757 0.4757 0.6438 0.6438 0.7391 0.7391 0.8158 0.8158 0.8513 0.8513 0.9611 0.9611 1.3072 1.3072 1.6420 1.6420 3.3442 3.3442 6.1987 6.1987 7.0873 7.0873 7.8558 7.8558 9.3821 9.3821 9.5683 9.5683 10.5182 10.5182 10.5651 10.5651 k =-0.2684 0.5367 0.6576 ( 3537 PWs) bands (ev): -33.2234 -33.2234 -14.5014 -14.5014 -14.1405 -14.1405 -14.1054 -14.1054 0.1085 0.1085 0.2122 0.2122 0.3256 0.3256 0.3731 0.3731 0.4751 0.4751 0.6436 0.6436 0.7390 0.7390 0.8155 0.8155 0.8512 0.8512 0.9609 0.9609 1.3035 1.3035 1.6374 1.6374 3.3384 3.3384 6.1961 6.1961 7.0875 7.0875 7.9275 7.9275 9.5008 9.5008 9.5374 9.5374 10.4312 10.4312 10.5999 10.5999 k =-0.2748 0.5496 0.6432 ( 3540 PWs) bands (ev): -33.2235 -33.2235 -14.5014 -14.5014 -14.1405 -14.1405 -14.1053 -14.1053 0.1078 0.1078 0.2111 0.2111 0.3256 0.3256 0.3725 0.3725 0.4748 0.4748 0.6435 0.6435 0.7389 0.7389 0.8153 0.8153 0.8511 0.8511 0.9608 0.9608 1.3013 1.3013 1.6346 1.6346 3.3349 3.3349 6.1946 6.1946 7.0876 7.0876 7.9732 7.9732 9.5141 9.5141 9.5900 9.5900 10.3625 10.3625 10.6294 10.6294 k =-0.2813 0.5624 0.6288 ( 3536 PWs) bands (ev): -33.2235 -33.2235 -14.5014 -14.5014 -14.1405 -14.1405 -14.1052 -14.1052 0.1076 0.1076 0.2108 0.2108 0.3256 0.3256 0.3723 0.3723 0.4747 0.4747 0.6435 0.6435 0.7388 0.7388 0.8153 0.8153 0.8511 0.8511 0.9607 0.9607 1.3006 1.3006 1.6336 1.6336 3.3337 3.3337 6.1940 6.1940 7.0877 7.0877 7.9889 7.9889 9.5068 9.5068 9.6231 9.6231 10.3352 10.3352 10.6421 10.6421 k =-0.2813 0.5624 0.6288 ( 3536 PWs) bands (ev): -33.2235 -33.2235 -14.5014 -14.5014 -14.1405 -14.1405 -14.1052 -14.1052 0.1076 0.1076 0.2108 0.2108 0.3256 0.3256 0.3723 0.3723 0.4747 0.4747 0.6435 0.6435 0.7388 0.7388 0.8153 0.8153 0.8511 0.8511 0.9607 0.9607 1.3006 1.3006 1.6336 1.6336 3.3337 3.3337 6.1940 6.1940 7.0877 7.0877 7.9889 7.9889 9.5068 9.5068 9.6231 9.6231 10.3352 10.3352 10.6421 10.6421 k =-0.2747 0.5493 0.6142 ( 3536 PWs) bands (ev): -33.2234 -33.2234 -14.5016 -14.5016 -14.1409 -14.1409 -14.1052 -14.1052 0.0978 0.0978 0.2278 0.2278 0.3305 0.3305 0.3747 0.3747 0.4838 0.4838 0.6423 0.6423 0.7382 0.7382 0.8150 0.8150 0.8517 0.8517 0.9603 0.9603 1.3539 1.3539 1.5567 1.5567 3.3988 3.3988 6.0935 6.0935 6.9942 6.9942 8.0442 8.0442 9.5074 9.5074 9.5850 9.5850 10.3072 10.3072 10.7211 10.7211 k =-0.2682 0.5363 0.5996 ( 3536 PWs) bands (ev): -33.2234 -33.2234 -14.5017 -14.5017 -14.1411 -14.1411 -14.1052 -14.1052 0.0847 0.0847 0.2418 0.2418 0.3355 0.3355 0.3774 0.3774 0.4937 0.4937 0.6407 0.6407 0.7374 0.7374 0.8148 0.8148 0.8522 0.8522 0.9597 0.9597 1.4064 1.4064 1.4852 1.4852 3.4715 3.4715 5.9957 5.9957 6.9013 6.9013 8.1000 8.1000 9.3953 9.3953 9.6639 9.6639 10.2773 10.2773 10.8028 10.8028 k =-0.2616 0.5232 0.5850 ( 3540 PWs) bands (ev): -33.2234 -33.2234 -14.5018 -14.5018 -14.1413 -14.1413 -14.1052 -14.1052 0.0690 0.0690 0.2527 0.2527 0.3404 0.3404 0.3802 0.3802 0.5044 0.5044 0.6387 0.6387 0.7365 0.7365 0.8147 0.8147 0.8525 0.8525 0.9586 0.9586 1.3861 1.3861 1.4928 1.4928 3.5501 3.5501 5.9007 5.9007 6.8096 6.8096 8.1560 8.1560 9.2854 9.2854 9.7449 9.7449 10.2456 10.2456 10.8859 10.8860 k =-0.2551 0.5101 0.5703 ( 3544 PWs) bands (ev): -33.2234 -33.2234 -14.5019 -14.5019 -14.1414 -14.1414 -14.1052 -14.1052 0.0507 0.0507 0.2608 0.2608 0.3447 0.3447 0.3832 0.3832 0.5154 0.5154 0.6362 0.6362 0.7355 0.7355 0.8145 0.8145 0.8528 0.8528 0.9569 0.9569 1.3145 1.3145 1.5593 1.5593 3.6333 3.6333 5.8086 5.8086 6.7198 6.7198 8.2123 8.2123 9.1780 9.1780 9.8275 9.8275 10.2124 10.2124 10.9259 10.9259 k =-0.2486 0.4970 0.5557 ( 3552 PWs) bands (ev): -33.2234 -33.2234 -14.5019 -14.5019 -14.1415 -14.1415 -14.1052 -14.1052 0.0297 0.0297 0.2670 0.2670 0.3484 0.3484 0.3859 0.3859 0.5263 0.5263 0.6331 0.6331 0.7344 0.7344 0.8145 0.8145 0.8529 0.8529 0.9546 0.9546 1.2431 1.2431 1.6345 1.6345 3.7197 3.7197 5.7195 5.7195 6.6327 6.6327 8.2687 8.2687 9.0730 9.0730 9.9113 9.9113 10.1777 10.1777 10.9586 10.9586 k =-0.2420 0.4839 0.5411 ( 3542 PWs) bands (ev): -33.2234 -33.2234 -14.5019 -14.5019 -14.1414 -14.1414 -14.1052 -14.1052 0.0058 0.0058 0.2717 0.2717 0.3514 0.3514 0.3885 0.3885 0.5367 0.5367 0.6294 0.6294 0.7333 0.7333 0.8145 0.8145 0.8529 0.8529 0.9512 0.9512 1.1763 1.1763 1.7150 1.7150 3.8085 3.8085 5.6336 5.6336 6.5490 6.5490 8.3252 8.3252 8.9705 8.9705 9.9959 9.9959 10.1418 10.1418 10.9961 10.9961 k =-0.2355 0.4709 0.5265 ( 3542 PWs) bands (ev): -33.2234 -33.2234 -14.5018 -14.5018 -14.1412 -14.1412 -14.1052 -14.1052 -0.0212 -0.0212 0.2755 0.2755 0.3540 0.3540 0.3907 0.3907 0.5462 0.5462 0.6249 0.6249 0.7321 0.7321 0.8146 0.8146 0.8529 0.8529 0.9460 0.9460 1.1162 1.1162 1.8001 1.8001 3.8984 3.8984 5.5509 5.5509 6.4696 6.4696 8.3816 8.3816 8.8706 8.8706 10.0797 10.0797 10.1062 10.1062 11.0385 11.0385 k =-0.2289 0.4578 0.5118 ( 3546 PWs) bands (ev): -33.2234 -33.2234 -14.5016 -14.5016 -14.1410 -14.1410 -14.1052 -14.1052 -0.0515 -0.0515 0.2786 0.2786 0.3562 0.3562 0.3925 0.3925 0.5541 0.5541 0.6198 0.6198 0.7309 0.7309 0.8147 0.8147 0.8527 0.8527 0.9377 0.9377 1.0652 1.0652 1.8893 1.8893 3.9883 3.9883 5.4717 5.4717 6.3953 6.3953 8.4378 8.4378 8.7732 8.7732 10.0654 10.0654 10.1676 10.1676 11.0859 11.0859 k =-0.2224 0.4447 0.4972 ( 3542 PWs) bands (ev): -33.2234 -33.2234 -14.5014 -14.5014 -14.1407 -14.1407 -14.1052 -14.1052 -0.0854 -0.0854 0.2812 0.2812 0.3580 0.3580 0.3939 0.3939 0.5598 0.5598 0.6146 0.6146 0.7296 0.7296 0.8149 0.8149 0.8523 0.8523 0.9243 0.9243 1.0259 1.0259 1.9820 1.9820 4.0771 4.0771 5.3962 5.3962 6.3274 6.3274 8.4938 8.4938 8.6784 8.6784 10.0264 10.0264 10.2525 10.2525 11.1383 11.1383 k =-0.2159 0.4316 0.4826 ( 3546 PWs) bands (ev): -33.2235 -33.2235 -14.5012 -14.5012 -14.1403 -14.1403 -14.1052 -14.1052 -0.1229 -0.1229 0.2834 0.2834 0.3596 0.3596 0.3950 0.3950 0.5620 0.5620 0.6104 0.6104 0.7284 0.7284 0.8151 0.8151 0.8517 0.8517 0.9047 0.9047 1.0001 1.0001 2.0778 2.0778 4.1632 4.1632 5.3245 5.3245 6.2672 6.2672 8.5495 8.5495 8.5861 8.5861 9.9864 9.9864 10.3363 10.3363 11.1957 11.1957 k =-0.2093 0.4186 0.4680 ( 3550 PWs) bands (ev): -33.2235 -33.2235 -14.5009 -14.5009 -14.1398 -14.1398 -14.1051 -14.1051 -0.1639 -0.1639 0.2854 0.2854 0.3610 0.3610 0.3957 0.3957 0.5592 0.5592 0.6088 0.6088 0.7273 0.7273 0.8154 0.8154 0.8503 0.8503 0.8821 0.8821 0.9849 0.9849 2.1762 2.1762 4.2451 4.2451 5.2568 5.2568 6.2162 6.2162 8.4965 8.4965 8.6049 8.6049 9.9457 9.9457 10.4181 10.4181 11.2583 11.2583 k =-0.2028 0.4055 0.4533 ( 3555 PWs) bands (ev): -33.2236 -33.2236 -14.5006 -14.5006 -14.1393 -14.1393 -14.1051 -14.1051 -0.2082 -0.2082 0.2872 0.2872 0.3623 0.3623 0.3962 0.3962 0.5515 0.5515 0.6100 0.6100 0.7264 0.7264 0.8157 0.8157 0.8455 0.8455 0.8635 0.8635 0.9756 0.9756 2.2768 2.2768 4.3208 4.3208 5.1935 5.1935 6.1762 6.1762 8.4094 8.4094 8.6599 8.6599 9.9045 9.9045 10.4966 10.4966 11.3259 11.3259 k =-0.1962 0.3924 0.4387 ( 3551 PWs) bands (ev): -33.2236 -33.2236 -14.5002 -14.5002 -14.1387 -14.1387 -14.1051 -14.1051 -0.2555 -0.2555 0.2888 0.2888 0.3634 0.3634 0.3964 0.3964 0.5404 0.5404 0.6130 0.6130 0.7257 0.7257 0.8161 0.8161 0.8323 0.8323 0.8563 0.8563 0.9693 0.9693 2.3791 2.3791 4.3884 4.3884 5.1349 5.1349 6.1493 6.1493 8.3249 8.3249 8.7145 8.7145 9.8630 9.8630 10.5703 10.5703 11.3986 11.3986 k =-0.1897 0.3793 0.4241 ( 3557 PWs) bands (ev): -33.2237 -33.2237 -14.4998 -14.4998 -14.1380 -14.1380 -14.1050 -14.1050 -0.3052 -0.3052 0.2904 0.2904 0.3644 0.3644 0.3964 0.3964 0.5277 0.5277 0.6167 0.6167 0.7251 0.7251 0.8164 0.8164 0.8173 0.8173 0.8544 0.8544 0.9643 0.9643 2.4823 2.4823 4.4457 4.4457 5.0815 5.0815 6.1374 6.1374 8.2431 8.2431 8.7687 8.7687 9.8212 9.8212 10.6368 10.6368 11.4695 11.4695 k =-0.1831 0.3662 0.4095 ( 3537 PWs) bands (ev): -33.2238 -33.2238 -14.4993 -14.4993 -14.1372 -14.1372 -14.1049 -14.1049 -0.3570 -0.3570 0.2919 0.2919 0.3653 0.3653 0.3962 0.3962 0.5145 0.5145 0.6208 0.6208 0.7249 0.7249 0.8044 0.8044 0.8172 0.8172 0.8536 0.8536 0.9600 0.9600 2.5860 2.5860 4.4911 4.4911 5.0336 5.0336 6.1423 6.1423 8.1639 8.1639 8.8225 8.8225 9.7793 9.7793 10.6936 10.6936 11.4669 11.4669 k =-0.1766 0.3532 0.3948 ( 3539 PWs) bands (ev): -33.2239 -33.2239 -14.4989 -14.4989 -14.1365 -14.1365 -14.1048 -14.1048 -0.4102 -0.4102 0.2933 0.2933 0.3660 0.3660 0.3958 0.3958 0.5015 0.5015 0.6247 0.6247 0.7249 0.7249 0.7939 0.7939 0.8177 0.8177 0.8530 0.8530 0.9561 0.9561 2.6893 2.6893 4.5233 4.5233 4.9921 4.9921 6.1651 6.1651 8.0874 8.0874 8.8758 8.8758 9.7375 9.7375 10.7376 10.7376 11.4663 11.4663 k =-0.1701 0.3401 0.3802 ( 3543 PWs) bands (ev): -33.2239 -33.2239 -14.4984 -14.4984 -14.1357 -14.1357 -14.1047 -14.1047 -0.4643 -0.4643 0.2946 0.2946 0.3667 0.3667 0.3953 0.3953 0.4893 0.4893 0.6284 0.6284 0.7251 0.7251 0.7853 0.7853 0.8183 0.8183 0.8526 0.8526 0.9523 0.9523 2.7914 2.7914 4.5420 4.5420 4.9575 4.9575 6.2062 6.2062 8.0135 8.0135 8.9286 8.9286 9.6959 9.6959 10.7659 10.7659 11.4726 11.4727 k =-0.1635 0.3270 0.3656 ( 3543 PWs) bands (ev): -33.2240 -33.2240 -14.4979 -14.4979 -14.1348 -14.1348 -14.1046 -14.1046 -0.5189 -0.5189 0.2958 0.2958 0.3672 0.3672 0.3947 0.3947 0.4780 0.4780 0.6318 0.6318 0.7255 0.7255 0.7783 0.7783 0.8189 0.8189 0.8522 0.8522 0.9486 0.9486 2.8913 2.8913 4.5478 4.5478 4.9308 4.9308 6.2647 6.2647 7.9423 7.9423 8.9811 8.9811 9.6546 9.6546 10.7772 10.7772 11.4885 11.4885 k =-0.1570 0.3139 0.3510 ( 3541 PWs) bands (ev): -33.2241 -33.2241 -14.4973 -14.4973 -14.1340 -14.1340 -14.1044 -14.1044 -0.5734 -0.5734 0.2970 0.2970 0.3675 0.3675 0.3941 0.3941 0.4678 0.4678 0.6351 0.6351 0.7261 0.7261 0.7725 0.7725 0.8196 0.8196 0.8518 0.8518 0.9450 0.9450 2.9877 2.9877 4.5420 4.5420 4.9130 4.9130 6.3394 6.3394 7.8738 7.8738 9.0331 9.0331 9.6138 9.6138 10.7722 10.7722 11.5140 11.5140 k =-0.1504 0.3008 0.3364 ( 3537 PWs) bands (ev): -33.2242 -33.2242 -14.4968 -14.4968 -14.1331 -14.1331 -14.1042 -14.1042 -0.6275 -0.6275 0.2981 0.2981 0.3678 0.3678 0.3935 0.3935 0.4587 0.4587 0.6381 0.6381 0.7269 0.7269 0.7677 0.7677 0.8203 0.8203 0.8516 0.8516 0.9414 0.9414 3.0793 3.0793 4.5266 4.5266 4.9055 4.9055 6.4282 6.4282 7.8080 7.8080 9.0847 9.0847 9.5734 9.5734 10.7533 10.7533 11.5466 11.5466 k =-0.1439 0.2878 0.3217 ( 3543 PWs) bands (ev): -33.2243 -33.2243 -14.4963 -14.4963 -14.1323 -14.1323 -14.1040 -14.1040 -0.6808 -0.6808 0.2992 0.2992 0.3679 0.3679 0.3928 0.3928 0.4505 0.4505 0.6408 0.6408 0.7278 0.7278 0.7636 0.7636 0.8210 0.8210 0.8513 0.8513 0.9377 0.9377 3.1648 3.1648 4.5035 4.5035 4.9093 4.9093 6.5291 6.5291 7.7449 7.7449 9.1359 9.1359 9.5338 9.5338 10.7239 10.7239 11.5813 11.5813 k =-0.1374 0.2747 0.3071 ( 3547 PWs) bands (ev): -33.2244 -33.2244 -14.4957 -14.4957 -14.1314 -14.1314 -14.1037 -14.1037 -0.7330 -0.7330 0.3001 0.3001 0.3679 0.3679 0.3922 0.3922 0.4434 0.4434 0.6434 0.6434 0.7288 0.7288 0.7600 0.7600 0.8218 0.8218 0.8511 0.8511 0.9340 0.9340 3.2428 3.2428 4.4745 4.4745 4.9259 4.9259 6.6402 6.6402 7.6844 7.6844 9.1866 9.1866 9.4948 9.4948 10.6872 10.6872 11.5802 11.5804 k =-0.1308 0.2616 0.2925 ( 3531 PWs) bands (ev): -33.2245 -33.2245 -14.4951 -14.4951 -14.1306 -14.1306 -14.1034 -14.1034 -0.7838 -0.7838 0.3010 0.3010 0.3678 0.3678 0.3917 0.3917 0.4372 0.4372 0.6458 0.6458 0.7299 0.7299 0.7570 0.7570 0.8226 0.8226 0.8510 0.8510 0.9304 0.9304 3.3119 3.3119 4.4413 4.4413 4.9563 4.9563 6.7597 6.7597 7.6268 7.6268 9.2369 9.2369 9.4567 9.4567 10.6456 10.6456 11.5528 11.5528 k =-0.1243 0.2485 0.2779 ( 3531 PWs) bands (ev): -33.2246 -33.2246 -14.4945 -14.4945 -14.1298 -14.1298 -14.1030 -14.1030 -0.8330 -0.8330 0.3017 0.3017 0.3676 0.3676 0.3913 0.3913 0.4316 0.4316 0.6480 0.6480 0.7310 0.7310 0.7543 0.7543 0.8234 0.8234 0.8509 0.8509 0.9268 0.9268 3.3715 3.3715 4.4053 4.4053 5.0012 5.0012 6.8859 6.8859 7.5718 7.5718 9.2864 9.2864 9.4195 9.4195 10.6010 10.6010 11.5156 11.5156 k =-0.1177 0.2354 0.2632 ( 3527 PWs) bands (ev): -33.2247 -33.2247 -14.4940 -14.4940 -14.1290 -14.1290 -14.1026 -14.1026 -0.8805 -0.8805 0.3024 0.3024 0.3673 0.3673 0.3910 0.3910 0.4268 0.4268 0.6500 0.6500 0.7322 0.7322 0.7518 0.7518 0.8242 0.8242 0.8509 0.8509 0.9231 0.9231 3.4209 3.4209 4.3676 4.3676 5.0610 5.0610 7.0178 7.0178 7.5196 7.5196 9.3344 9.3344 9.3843 9.3843 10.5548 10.5548 11.4659 11.4659 k =-0.1112 0.2224 0.2486 ( 3527 PWs) bands (ev): -33.2248 -33.2248 -14.4934 -14.4934 -14.1283 -14.1283 -14.1021 -14.1021 -0.9260 -0.9260 0.3029 0.3029 0.3670 0.3670 0.3907 0.3907 0.4225 0.4225 0.6519 0.6519 0.7334 0.7334 0.7497 0.7497 0.8249 0.8249 0.8509 0.8509 0.9195 0.9195 3.4605 3.4605 4.3290 4.3290 5.1352 5.1352 7.1540 7.1540 7.4702 7.4702 9.3436 9.3436 9.3880 9.3880 10.5081 10.5081 11.3997 11.3997 k =-0.1047 0.2093 0.2340 ( 3527 PWs) bands (ev): -33.2249 -33.2249 -14.4929 -14.4929 -14.1277 -14.1277 -14.1016 -14.1016 -0.9694 -0.9694 0.3033 0.3033 0.3667 0.3667 0.3906 0.3906 0.4188 0.4188 0.6537 0.6537 0.7346 0.7346 0.7477 0.7477 0.8256 0.8256 0.8510 0.8510 0.9159 0.9159 3.4910 3.4910 4.2904 4.2904 5.2230 5.2230 7.2936 7.2936 7.4236 7.4236 9.3102 9.3102 9.4344 9.4344 10.4615 10.4615 11.3134 11.3134 k =-0.0981 0.1962 0.2194 ( 3535 PWs) bands (ev): -33.2250 -33.2250 -14.4924 -14.4924 -14.1271 -14.1271 -14.1010 -14.1010 -1.0107 -1.0107 0.3036 0.3036 0.3663 0.3663 0.3905 0.3905 0.4154 0.4154 0.6554 0.6554 0.7358 0.7358 0.7460 0.7460 0.8263 0.8263 0.8512 0.8512 0.9124 0.9124 3.5133 3.5133 4.2523 4.2523 5.3230 5.3230 7.3794 7.3794 7.4361 7.4361 9.2760 9.2760 9.4813 9.4813 10.4155 10.4155 11.2050 11.2050 k =-0.0916 0.1831 0.2047 ( 3535 PWs) bands (ev): -33.2251 -33.2251 -14.4919 -14.4919 -14.1266 -14.1266 -14.1005 -14.1005 -1.0496 -1.0496 0.3038 0.3038 0.3661 0.3661 0.3904 0.3904 0.4124 0.4124 0.6569 0.6569 0.7370 0.7370 0.7444 0.7444 0.8269 0.8269 0.8515 0.8515 0.9089 0.9089 3.5289 3.5289 4.2152 4.2152 5.4338 5.4338 7.3385 7.3385 7.5797 7.5797 9.2421 9.2421 9.5275 9.5275 10.3706 10.3706 11.0757 11.0757 k =-0.0850 0.1700 0.1901 ( 3541 PWs) bands (ev): -33.2252 -33.2252 -14.4915 -14.4915 -14.1262 -14.1262 -14.0999 -14.0999 -1.0862 -1.0862 0.3039 0.3039 0.3659 0.3659 0.3905 0.3905 0.4097 0.4097 0.6583 0.6583 0.7381 0.7381 0.7429 0.7429 0.8275 0.8275 0.8519 0.8519 0.9055 0.9055 3.5389 3.5389 4.1795 4.1795 5.5538 5.5538 7.3002 7.3002 7.7243 7.7243 9.2083 9.2083 9.5727 9.5727 10.3269 10.3269 10.9292 10.9292 k =-0.0785 0.1570 0.1755 ( 3545 PWs) bands (ev): -33.2253 -33.2253 -14.4911 -14.4911 -14.1258 -14.1258 -14.0993 -14.0993 -1.1202 -1.1202 0.3039 0.3039 0.3658 0.3658 0.3905 0.3905 0.4073 0.4073 0.6597 0.6597 0.7391 0.7391 0.7416 0.7416 0.8280 0.8280 0.8524 0.8524 0.9022 0.9022 3.5446 3.5446 4.1455 4.1455 5.6814 5.6814 7.2647 7.2647 7.8690 7.8690 9.1742 9.1742 9.6166 9.6166 10.2847 10.2847 10.7706 10.7706 k =-0.0720 0.1439 0.1609 ( 3547 PWs) bands (ev): -33.2254 -33.2254 -14.4907 -14.4907 -14.1254 -14.1254 -14.0987 -14.0987 -1.1518 -1.1518 0.3039 0.3039 0.3658 0.3658 0.3906 0.3906 0.4052 0.4052 0.6609 0.6609 0.7397 0.7397 0.7409 0.7409 0.8284 0.8284 0.8529 0.8529 0.8990 0.8990 3.5470 3.5470 4.1135 4.1135 5.8151 5.8151 7.2320 7.2320 8.0126 8.0126 9.1393 9.1393 9.6589 9.6589 10.2439 10.2439 10.6053 10.6053 k =-0.0654 0.1308 0.1462 ( 3535 PWs) bands (ev): -33.2254 -33.2254 -14.4902 -14.4902 -14.1251 -14.1251 -14.0980 -14.0980 -1.1807 -1.1807 0.3038 0.3038 0.3658 0.3658 0.3907 0.3907 0.4033 0.4033 0.6621 0.6621 0.7391 0.7391 0.7415 0.7415 0.8288 0.8288 0.8536 0.8536 0.8960 0.8960 3.5471 3.5471 4.0836 4.0836 5.9534 5.9534 7.2021 7.2021 8.1544 8.1544 9.1028 9.1028 9.6994 9.6994 10.2047 10.2047 10.4384 10.4384 k =-0.0589 0.1177 0.1316 ( 3539 PWs) bands (ev): -33.2255 -33.2255 -14.4899 -14.4899 -14.1248 -14.1248 -14.0974 -14.0974 -1.2071 -1.2071 0.3036 0.3036 0.3659 0.3659 0.3908 0.3908 0.4016 0.4016 0.6631 0.6631 0.7383 0.7383 0.7423 0.7423 0.8291 0.8291 0.8544 0.8544 0.8931 0.8931 3.5454 3.5454 4.0562 4.0562 6.0950 6.0950 7.1750 7.1750 8.2932 8.2932 9.0636 9.0636 9.7375 9.7375 10.1668 10.1668 10.2746 10.2746 k =-0.0523 0.1046 0.1170 ( 3547 PWs) bands (ev): -33.2256 -33.2256 -14.4896 -14.4896 -14.1246 -14.1246 -14.0969 -14.0969 -1.2307 -1.2307 0.3034 0.3034 0.3660 0.3660 0.3909 0.3909 0.4001 0.4001 0.6640 0.6640 0.7375 0.7375 0.7431 0.7431 0.8293 0.8293 0.8552 0.8552 0.8903 0.8903 3.5428 3.5428 4.0312 4.0312 6.2380 6.2380 7.1508 7.1508 8.4276 8.4276 9.0202 9.0202 9.7728 9.7728 10.1136 10.1136 10.1352 10.1352 k =-0.0458 0.0916 0.1024 ( 3537 PWs) bands (ev): -33.2256 -33.2256 -14.4893 -14.4893 -14.1244 -14.1244 -14.0963 -14.0963 -1.2517 -1.2517 0.3032 0.3032 0.3662 0.3662 0.3911 0.3911 0.3988 0.3988 0.6649 0.6649 0.7368 0.7368 0.7439 0.7439 0.8295 0.8295 0.8561 0.8561 0.8878 0.8878 3.5396 3.5396 4.0090 4.0090 6.3808 6.3808 7.1294 7.1294 8.5562 8.5562 8.9710 8.9710 9.8042 9.8042 9.9723 9.9723 10.0979 10.0979 k =-0.0392 0.0785 0.0877 ( 3541 PWs) bands (ev): -33.2257 -33.2257 -14.4891 -14.4891 -14.1243 -14.1243 -14.0958 -14.0958 -1.2699 -1.2699 0.3030 0.3030 0.3664 0.3664 0.3912 0.3912 0.3976 0.3976 0.6657 0.6657 0.7362 0.7362 0.7445 0.7445 0.8296 0.8296 0.8570 0.8570 0.8854 0.8854 3.5361 3.5361 3.9894 3.9894 6.5211 6.5211 7.1109 7.1109 8.6771 8.6771 8.9146 8.9146 9.8194 9.8194 9.8563 9.8563 10.0655 10.0655 k =-0.0327 0.0654 0.0731 ( 3541 PWs) bands (ev): -33.2257 -33.2257 -14.4888 -14.4888 -14.1242 -14.1242 -14.0954 -14.0954 -1.2853 -1.2853 0.3029 0.3029 0.3665 0.3665 0.3913 0.3913 0.3967 0.3967 0.6663 0.6663 0.7356 0.7356 0.7451 0.7451 0.8297 0.8297 0.8580 0.8580 0.8832 0.8832 3.5328 3.5328 3.9728 3.9728 6.6560 6.6560 7.0952 7.0952 8.7881 8.7881 8.8504 8.8504 9.7286 9.7286 9.8611 9.8611 10.0361 10.0361 k =-0.0262 0.0523 0.0585 ( 3555 PWs) bands (ev): -33.2258 -33.2258 -14.4887 -14.4887 -14.1241 -14.1241 -14.0951 -14.0951 -1.2980 -1.2980 0.3027 0.3027 0.3666 0.3666 0.3914 0.3914 0.3958 0.3958 0.6668 0.6668 0.7352 0.7352 0.7455 0.7455 0.8297 0.8297 0.8589 0.8589 0.8812 0.8812 3.5298 3.5298 3.9591 3.9591 6.7814 6.7814 7.0825 7.0825 8.7802 8.7802 8.8870 8.8870 9.6419 9.6419 9.8776 9.8776 10.0108 10.0108 k =-0.0196 0.0392 0.0439 ( 3555 PWs) bands (ev): -33.2258 -33.2258 -14.4886 -14.4886 -14.1240 -14.1240 -14.0948 -14.0948 -1.3079 -1.3079 0.3025 0.3025 0.3668 0.3668 0.3915 0.3915 0.3951 0.3951 0.6672 0.6672 0.7348 0.7348 0.7459 0.7459 0.8297 0.8297 0.8598 0.8598 0.8795 0.8795 3.5273 3.5273 3.9484 3.9484 6.8918 6.8918 7.0726 7.0726 8.7099 8.7099 8.9700 8.9700 9.5768 9.5768 9.8872 9.8872 9.9921 9.9921 k =-0.0131 0.0262 0.0292 ( 3551 PWs) bands (ev): -33.2258 -33.2258 -14.4885 -14.4885 -14.1240 -14.1240 -14.0946 -14.0946 -1.3149 -1.3149 0.3024 0.3024 0.3669 0.3669 0.3916 0.3916 0.3947 0.3947 0.6675 0.6675 0.7346 0.7346 0.7462 0.7462 0.8298 0.8298 0.8605 0.8605 0.8782 0.8782 3.5254 3.5254 3.9407 3.9407 6.9798 6.9798 7.0660 7.0660 8.6477 8.6477 9.0336 9.0336 9.5323 9.5323 9.8889 9.8890 9.9816 9.9816 k =-0.0065 0.0131 0.0146 ( 3539 PWs) bands (ev): -33.2258 -33.2258 -14.4884 -14.4884 -14.1239 -14.1239 -14.0944 -14.0944 -1.3192 -1.3192 0.3024 0.3024 0.3670 0.3670 0.3917 0.3917 0.3945 0.3945 0.6677 0.6677 0.7345 0.7345 0.7464 0.7464 0.8299 0.8299 0.8611 0.8611 0.8774 0.8774 3.5243 3.5243 3.9360 3.9360 7.0356 7.0356 7.0642 7.0642 8.6043 8.6043 9.0740 9.0740 9.5067 9.5067 9.8863 9.8863 9.9777 9.9777 k = 0.0000 0.0000 0.0000 ( 3539 PWs) bands (ev): -33.2258 -33.2258 -14.4883 -14.4883 -14.1239 -14.1239 -14.0944 -14.0944 -1.3206 -1.3206 0.3024 0.3024 0.3670 0.3670 0.3917 0.3917 0.3944 0.3944 0.6678 0.6678 0.7344 0.7344 0.7464 0.7464 0.8299 0.8299 0.8612 0.8612 0.8772 0.8772 3.5239 3.5239 3.9345 3.9345 7.0501 7.0501 7.0686 7.0686 8.5886 8.5886 9.0878 9.0878 9.4983 9.4983 9.8847 9.8847 9.9769 9.9769 k = 0.0000 0.0000 0.0000 ( 3539 PWs) bands (ev): -33.2258 -33.2258 -14.4883 -14.4883 -14.1239 -14.1239 -14.0944 -14.0944 -1.3206 -1.3206 0.3024 0.3024 0.3670 0.3670 0.3917 0.3917 0.3944 0.3944 0.6678 0.6678 0.7344 0.7344 0.7464 0.7464 0.8299 0.8299 0.8612 0.8612 0.8772 0.8772 3.5239 3.5239 3.9345 3.9345 7.0501 7.0501 7.0686 7.0686 8.5886 8.5886 9.0878 9.0878 9.4983 9.4983 9.8847 9.8847 9.9769 9.9769 k = 0.0185 0.0093 0.0000 ( 3539 PWs) bands (ev): -33.2258 -33.2258 -14.4883 -14.4883 -14.1239 -14.1239 -14.0944 -14.0944 -1.3194 -1.3194 0.3022 0.3022 0.3668 0.3668 0.3916 0.3916 0.3943 0.3943 0.6676 0.6676 0.7344 0.7344 0.7467 0.7467 0.8298 0.8298 0.8616 0.8616 0.8773 0.8773 3.4773 3.4773 3.9837 3.9837 7.0496 7.0496 7.0682 7.0682 8.5817 8.5817 9.0969 9.0969 9.4951 9.4951 9.8851 9.8851 9.9772 9.9772 k = 0.0370 0.0185 0.0000 ( 3539 PWs) bands (ev): -33.2258 -33.2258 -14.4884 -14.4884 -14.1239 -14.1239 -14.0944 -14.0944 -1.3159 -1.3159 0.3017 0.3017 0.3663 0.3663 0.3912 0.3912 0.3943 0.3943 0.6673 0.6673 0.7344 0.7344 0.7473 0.7473 0.8296 0.8296 0.8626 0.8626 0.8777 0.8777 3.3740 3.3740 4.0950 4.0950 7.0482 7.0482 7.0669 7.0669 8.5625 8.5625 9.1229 9.1229 9.4854 9.4854 9.8863 9.8863 9.9779 9.9779 k = 0.0556 0.0278 0.0000 ( 3539 PWs) bands (ev): -33.2258 -33.2258 -14.4884 -14.4884 -14.1239 -14.1239 -14.0944 -14.0944 -1.3102 -1.3102 0.3011 0.3011 0.3654 0.3654 0.3907 0.3907 0.3942 0.3942 0.6668 0.6668 0.7344 0.7344 0.7484 0.7484 0.8294 0.8294 0.8643 0.8643 0.8783 0.8783 3.2518 3.2518 4.2306 4.2306 7.0458 7.0458 7.0647 7.0647 8.5340 8.5340 9.1625 9.1625 9.4697 9.4697 9.8883 9.8883 9.9791 9.9791 k = 0.0741 0.0370 0.0000 ( 3539 PWs) bands (ev): -33.2258 -33.2258 -14.4884 -14.4884 -14.1240 -14.1240 -14.0944 -14.0944 -1.3021 -1.3021 0.3002 0.3002 0.3641 0.3641 0.3899 0.3899 0.3941 0.3941 0.6662 0.6662 0.7343 0.7343 0.7500 0.7500 0.8291 0.8291 0.8666 0.8666 0.8791 0.8791 3.1240 3.1240 4.3770 4.3770 7.0426 7.0426 7.0617 7.0617 8.4996 8.4996 9.2125 9.2125 9.4486 9.4486 9.8911 9.8911 9.9806 9.9806 k = 0.0926 0.0463 0.0000 ( 3535 PWs) bands (ev): -33.2258 -33.2258 -14.4884 -14.4884 -14.1239 -14.1239 -14.0944 -14.0944 -1.2919 -1.2919 0.2992 0.2992 0.3625 0.3625 0.3891 0.3891 0.3938 0.3938 0.6653 0.6653 0.7342 0.7342 0.7520 0.7520 0.8288 0.8288 0.8694 0.8694 0.8802 0.8802 2.9953 2.9953 4.5297 4.5297 7.0385 7.0385 7.0579 7.0579 8.4619 8.4619 9.2702 9.2702 9.4228 9.4228 9.8946 9.8946 9.9825 9.9825 k = 0.1111 0.0556 0.0000 ( 3536 PWs) bands (ev): -33.2258 -33.2258 -14.4884 -14.4884 -14.1240 -14.1240 -14.0944 -14.0944 -1.2795 -1.2795 0.2979 0.2979 0.3607 0.3607 0.3882 0.3882 0.3934 0.3934 0.6643 0.6643 0.7341 0.7341 0.7543 0.7543 0.8285 0.8285 0.8726 0.8726 0.8815 0.8815 2.8677 2.8677 4.6866 4.6866 7.0337 7.0337 7.0534 7.0534 8.4226 8.4226 9.3338 9.3338 9.3932 9.3932 9.8986 9.8986 9.9847 9.9847 k = 0.1296 0.0648 0.0000 ( 3540 PWs) bands (ev): -33.2258 -33.2258 -14.4884 -14.4884 -14.1240 -14.1240 -14.0944 -14.0944 -1.2650 -1.2650 0.2963 0.2963 0.3585 0.3585 0.3872 0.3872 0.3929 0.3929 0.6632 0.6632 0.7341 0.7341 0.7569 0.7569 0.8283 0.8283 0.8761 0.8761 0.8829 0.8829 2.7421 2.7421 4.8469 4.8469 7.0282 7.0282 7.0483 7.0483 8.3830 8.3830 9.3605 9.3605 9.4022 9.4022 9.9031 9.9031 9.9871 9.9871 k = 0.1481 0.0741 0.0000 ( 3540 PWs) bands (ev): -33.2258 -33.2258 -14.4884 -14.4884 -14.1241 -14.1241 -14.0944 -14.0944 -1.2484 -1.2484 0.2945 0.2945 0.3561 0.3561 0.3861 0.3861 0.3923 0.3923 0.6621 0.6621 0.7339 0.7339 0.7597 0.7597 0.8281 0.8281 0.8800 0.8800 0.8845 0.8845 2.6191 2.6191 5.0100 5.0100 7.0221 7.0221 7.0426 7.0426 8.3437 8.3437 9.3256 9.3256 9.4744 9.4744 9.9080 9.9080 9.9896 9.9896 k = 0.1667 0.0833 0.0000 ( 3540 PWs) bands (ev): -33.2258 -33.2258 -14.4885 -14.4885 -14.1241 -14.1241 -14.0944 -14.0944 -1.2300 -1.2300 0.2926 0.2926 0.3536 0.3536 0.3850 0.3850 0.3916 0.3916 0.6610 0.6610 0.7338 0.7338 0.7628 0.7628 0.8279 0.8279 0.8840 0.8840 0.8864 0.8864 2.4990 2.4990 5.1754 5.1754 7.0154 7.0154 7.0364 7.0364 8.3055 8.3055 9.2892 9.2892 9.5498 9.5498 9.9132 9.9132 9.9922 9.9922 k = 0.1852 0.0926 0.0000 ( 3544 PWs) bands (ev): -33.2258 -33.2258 -14.4885 -14.4885 -14.1242 -14.1242 -14.0944 -14.0944 -1.2098 -1.2098 0.2905 0.2905 0.3509 0.3509 0.3838 0.3838 0.3907 0.3907 0.6598 0.6598 0.7336 0.7336 0.7660 0.7660 0.8278 0.8278 0.8880 0.8880 0.8886 0.8886 2.3823 2.3823 5.3428 5.3428 7.0084 7.0084 7.0298 7.0298 8.2685 8.2685 9.2521 9.2521 9.6282 9.6282 9.9185 9.9185 9.9947 9.9947 k = 0.2037 0.1019 0.0000 ( 3544 PWs) bands (ev): -33.2258 -33.2258 -14.4885 -14.4885 -14.1242 -14.1242 -14.0944 -14.0944 -1.1880 -1.1880 0.2882 0.2882 0.3481 0.3481 0.3826 0.3826 0.3898 0.3898 0.6587 0.6587 0.7335 0.7335 0.7694 0.7694 0.8278 0.8278 0.8905 0.8905 0.8925 0.8925 2.2692 2.2692 5.5119 5.5119 7.0010 7.0010 7.0230 7.0230 8.2330 8.2330 9.2149 9.2149 9.7090 9.7090 9.9238 9.9238 9.9971 9.9971 k = 0.2222 0.1111 0.0000 ( 3540 PWs) bands (ev): -33.2258 -33.2258 -14.4886 -14.4886 -14.1243 -14.1243 -14.0944 -14.0944 -1.1647 -1.1647 0.2858 0.2858 0.3452 0.3452 0.3815 0.3815 0.3889 0.3889 0.6576 0.6576 0.7333 0.7333 0.7729 0.7729 0.8278 0.8278 0.8929 0.8929 0.8968 0.8968 2.1599 2.1599 5.6824 5.6824 6.9935 6.9935 7.0159 7.0159 8.1993 8.1993 9.1781 9.1781 9.7919 9.7919 9.9291 9.9291 9.9993 9.9993 k = 0.2407 0.1204 0.0000 ( 3532 PWs) bands (ev): -33.2258 -33.2258 -14.4886 -14.4886 -14.1243 -14.1243 -14.0944 -14.0944 -1.1401 -1.1401 0.2833 0.2833 0.3424 0.3424 0.3803 0.3803 0.3879 0.3879 0.6566 0.6566 0.7331 0.7331 0.7764 0.7764 0.8278 0.8278 0.8954 0.8954 0.9011 0.9011 2.0547 2.0547 5.8540 5.8540 6.9858 6.9858 7.0087 7.0087 8.1675 8.1675 9.1421 9.1421 9.8768 9.8768 9.9342 9.9342 10.0013 10.0013 k = 0.2593 0.1297 0.0000 ( 3524 PWs) bands (ev): -33.2258 -33.2258 -14.4886 -14.4886 -14.1243 -14.1243 -14.0944 -14.0944 -1.1145 -1.1145 0.2807 0.2807 0.3395 0.3395 0.3792 0.3792 0.3869 0.3869 0.6557 0.6557 0.7329 0.7329 0.7799 0.7799 0.8279 0.8279 0.8982 0.8982 0.9054 0.9054 1.9539 1.9539 6.0263 6.0263 6.9782 6.9782 7.0016 7.0016 8.1377 8.1377 9.1075 9.1075 9.9390 9.9390 9.9633 9.9633 10.0032 10.0032 k = 0.2778 0.1389 0.0000 ( 3536 PWs) bands (ev): -33.2258 -33.2258 -14.4886 -14.4886 -14.1244 -14.1244 -14.0944 -14.0944 -1.0882 -1.0882 0.2778 0.2778 0.3366 0.3366 0.3781 0.3781 0.3857 0.3857 0.6547 0.6547 0.7327 0.7327 0.7833 0.7833 0.8279 0.8279 0.9009 0.9009 0.9095 0.9095 1.8577 1.8577 6.1988 6.1988 6.9707 6.9707 6.9945 6.9945 8.1098 8.1098 9.0745 9.0745 9.9435 9.9435 10.0044 10.0044 10.0515 10.0515 k = 0.2963 0.1482 0.0000 ( 3536 PWs) bands (ev): -33.2258 -33.2258 -14.4887 -14.4887 -14.1244 -14.1244 -14.0945 -14.0945 -1.0614 -1.0614 0.2750 0.2750 0.3339 0.3339 0.3770 0.3770 0.3847 0.3847 0.6539 0.6539 0.7325 0.7325 0.7865 0.7865 0.8280 0.8280 0.9039 0.9039 0.9135 0.9135 1.7666 1.7666 6.3709 6.3709 6.9634 6.9634 6.9876 6.9876 8.0841 8.0841 9.0435 9.0435 9.9476 9.9476 10.0057 10.0057 10.1403 10.1403 k = 0.3148 0.1574 0.0000 ( 3544 PWs) bands (ev): -33.2258 -33.2258 -14.4887 -14.4887 -14.1245 -14.1245 -14.0945 -14.0945 -1.0345 -1.0345 0.2721 0.2721 0.3312 0.3312 0.3760 0.3760 0.3836 0.3836 0.6531 0.6531 0.7323 0.7323 0.7896 0.7896 0.8281 0.8281 0.9070 0.9070 0.9172 0.9172 1.6807 1.6807 6.5419 6.5419 6.9564 6.9564 6.9810 6.9810 8.0605 8.0605 9.0148 9.0148 9.9513 9.9513 10.0067 10.0067 10.2298 10.2298 k = 0.3333 0.1667 0.0000 ( 3540 PWs) bands (ev): -33.2258 -33.2258 -14.4887 -14.4887 -14.1245 -14.1245 -14.0945 -14.0945 -1.0079 -1.0079 0.2693 0.2693 0.3287 0.3287 0.3750 0.3750 0.3826 0.3826 0.6525 0.6525 0.7321 0.7321 0.7926 0.7926 0.8282 0.8282 0.9103 0.9103 0.9207 0.9207 1.6006 1.6006 6.7107 6.7107 6.9500 6.9500 6.9748 6.9748 8.0391 8.0391 8.9887 8.9887 9.9547 9.9547 10.0075 10.0075 10.3194 10.3194 k = 0.3519 0.1760 0.0000 ( 3544 PWs) bands (ev): -33.2258 -33.2258 -14.4888 -14.4888 -14.1246 -14.1246 -14.0945 -14.0945 -0.9821 -0.9821 0.2664 0.2664 0.3265 0.3265 0.3742 0.3742 0.3816 0.3816 0.6519 0.6519 0.7318 0.7318 0.7952 0.7952 0.8283 0.8283 0.9139 0.9139 0.9239 0.9239 1.5265 1.5265 6.8752 6.8752 6.9449 6.9449 6.9690 6.9690 8.0199 8.0199 8.9653 8.9653 9.9576 9.9576 10.0080 10.0080 10.4086 10.4086 k = 0.3704 0.1852 0.0000 ( 3544 PWs) bands (ev): -33.2258 -33.2258 -14.4888 -14.4888 -14.1246 -14.1246 -14.0945 -14.0945 -0.9574 -0.9574 0.2635 0.2635 0.3243 0.3243 0.3734 0.3734 0.3807 0.3807 0.6514 0.6514 0.7317 0.7317 0.7976 0.7976 0.8284 0.8284 0.9176 0.9176 0.9268 0.9268 1.4590 1.4590 6.9366 6.9366 6.9637 6.9637 7.0386 7.0386 8.0029 8.0029 8.9449 8.9449 9.9601 9.9601 10.0084 10.0084 10.4963 10.4963 k = 0.3889 0.1945 0.0000 ( 3548 PWs) bands (ev): -33.2258 -33.2258 -14.4888 -14.4888 -14.1247 -14.1247 -14.0945 -14.0945 -0.9345 -0.9345 0.2608 0.2608 0.3225 0.3225 0.3727 0.3727 0.3799 0.3799 0.6510 0.6510 0.7315 0.7315 0.7998 0.7998 0.8286 0.8286 0.9215 0.9215 0.9294 0.9294 1.3985 1.3985 6.9322 6.9322 6.9590 6.9590 7.1914 7.1914 7.9881 7.9881 8.9276 8.9276 9.9622 9.9622 10.0086 10.0086 10.5814 10.5815 k = 0.4074 0.2037 0.0000 ( 3540 PWs) bands (ev): -33.2258 -33.2258 -14.4888 -14.4888 -14.1247 -14.1247 -14.0945 -14.0945 -0.9139 -0.9139 0.2583 0.2583 0.3208 0.3208 0.3722 0.3722 0.3792 0.3792 0.6507 0.6507 0.7314 0.7314 0.8016 0.8016 0.8286 0.8286 0.9256 0.9256 0.9316 0.9316 1.3456 1.3456 6.9280 6.9280 6.9549 6.9549 7.3344 7.3344 7.9756 7.9756 8.9138 8.9138 9.9640 9.9640 10.0087 10.0087 10.4997 10.4997 k = 0.4259 0.2130 0.0000 ( 3548 PWs) bands (ev): -33.2258 -33.2258 -14.4889 -14.4889 -14.1248 -14.1248 -14.0945 -14.0945 -0.8960 -0.8960 0.2560 0.2560 0.3194 0.3194 0.3717 0.3717 0.3786 0.3786 0.6504 0.6504 0.7313 0.7313 0.8031 0.8031 0.8287 0.8287 0.9297 0.9297 0.9335 0.9335 1.3008 1.3008 6.9245 6.9245 6.9515 6.9515 7.4633 7.4633 7.9654 7.9654 8.9034 8.9034 9.9654 9.9654 10.0088 10.0088 10.3592 10.3592 k = 0.4444 0.2223 0.0000 ( 3552 PWs) bands (ev): -33.2258 -33.2258 -14.4889 -14.4889 -14.1248 -14.1248 -14.0945 -14.0945 -0.8815 -0.8815 0.2540 0.2540 0.3183 0.3183 0.3714 0.3714 0.3781 0.3781 0.6502 0.6502 0.7312 0.7312 0.8043 0.8043 0.8288 0.8288 0.9335 0.9335 0.9349 0.9349 1.2647 1.2647 6.9216 6.9216 6.9488 6.9488 7.5730 7.5730 7.9574 7.9574 8.8964 8.8964 9.9665 9.9665 10.0088 10.0088 10.2386 10.2386 k = 0.4630 0.2315 0.0000 ( 3540 PWs) bands (ev): -33.2258 -33.2258 -14.4889 -14.4889 -14.1248 -14.1248 -14.0945 -14.0945 -0.8708 -0.8708 0.2525 0.2525 0.3176 0.3176 0.3711 0.3711 0.3778 0.3778 0.6501 0.6501 0.7311 0.7311 0.8052 0.8052 0.8289 0.8289 0.9361 0.9361 0.9369 0.9369 1.2382 1.2382 6.9196 6.9196 6.9468 6.9468 7.6578 7.6578 7.9517 7.9517 8.8923 8.8923 9.9675 9.9675 10.0088 10.0088 10.1447 10.1447 k = 0.4815 0.2408 0.0000 ( 3520 PWs) bands (ev): -33.2258 -33.2258 -14.4888 -14.4888 -14.1247 -14.1247 -14.0944 -14.0944 -0.8642 -0.8642 0.2517 0.2517 0.3172 0.3172 0.3710 0.3710 0.3776 0.3776 0.6500 0.6500 0.7311 0.7311 0.8058 0.8058 0.8289 0.8289 0.9368 0.9368 0.9392 0.9392 1.2218 1.2218 6.9184 6.9184 6.9457 6.9457 7.7118 7.7118 7.9483 7.9483 8.8905 8.8905 9.9682 9.9682 10.0088 10.0088 10.0844 10.0844 k = 0.5000 0.2500 0.0000 ( 3520 PWs) bands (ev): -33.2258 -33.2258 -14.4888 -14.4888 -14.1247 -14.1247 -14.0944 -14.0944 -0.8620 -0.8620 0.2514 0.2514 0.3171 0.3171 0.3709 0.3709 0.3776 0.3776 0.6500 0.6500 0.7311 0.7311 0.8060 0.8060 0.8289 0.8289 0.9370 0.9370 0.9400 0.9400 1.2163 1.2163 6.9179 6.9179 6.9453 6.9453 7.7303 7.7303 7.9472 7.9472 8.8900 8.8900 9.9685 9.9685 10.0088 10.0088 10.0635 10.0635 k = 0.5000 0.2500 0.0000 ( 3520 PWs) bands (ev): -33.2258 -33.2258 -14.4888 -14.4888 -14.1247 -14.1247 -14.0944 -14.0944 -0.8620 -0.8620 0.2514 0.2514 0.3171 0.3171 0.3709 0.3709 0.3776 0.3776 0.6500 0.6500 0.7311 0.7311 0.8060 0.8060 0.8289 0.8289 0.9370 0.9370 0.9400 0.9400 1.2163 1.2163 6.9179 6.9179 6.9453 6.9453 7.7303 7.7303 7.9472 7.9472 8.8900 8.8900 9.9685 9.9685 10.0088 10.0088 10.0635 10.0635 k = 0.4936 0.2629 0.0144 ( 3524 PWs) bands (ev): -33.2258 -33.2258 -14.4888 -14.4888 -14.1247 -14.1247 -14.0945 -14.0945 -0.8607 -0.8607 0.2513 0.2513 0.3170 0.3170 0.3708 0.3708 0.3778 0.3778 0.6500 0.6500 0.7311 0.7311 0.8060 0.8060 0.8289 0.8289 0.9370 0.9370 0.9401 0.9401 1.2177 1.2177 6.8978 6.8978 6.9378 6.9378 7.7316 7.7316 7.9661 7.9661 8.9017 8.9017 9.9421 9.9421 9.9957 9.9957 10.0961 10.0961 k = 0.4871 0.2758 0.0288 ( 3532 PWs) bands (ev): -33.2258 -33.2258 -14.4889 -14.4889 -14.1248 -14.1248 -14.0946 -14.0946 -0.8570 -0.8570 0.2512 0.2512 0.3168 0.3168 0.3703 0.3703 0.3785 0.3785 0.6499 0.6499 0.7312 0.7312 0.8062 0.8062 0.8288 0.8288 0.9370 0.9370 0.9403 0.9403 1.2220 1.2220 6.8227 6.8227 6.9372 6.9372 7.7352 7.7352 8.0156 8.0156 8.9374 8.9374 9.8761 9.8761 9.9953 9.9953 10.1423 10.1423 k = 0.4807 0.2886 0.0432 ( 3546 PWs) bands (ev): -33.2258 -33.2258 -14.4890 -14.4890 -14.1249 -14.1249 -14.0948 -14.0948 -0.8509 -0.8509 0.2510 0.2510 0.3165 0.3165 0.3696 0.3696 0.3794 0.3794 0.6498 0.6498 0.7313 0.7313 0.8064 0.8064 0.8287 0.8287 0.9370 0.9370 0.9406 0.9406 1.2290 1.2290 6.7094 6.7094 6.9414 6.9414 7.7408 7.7408 8.0803 8.0803 8.9978 8.9978 9.7958 9.7958 10.0007 10.0007 10.1844 10.1844 k = 0.4743 0.3015 0.0575 ( 3544 PWs) bands (ev): -33.2258 -33.2258 -14.4892 -14.4892 -14.1249 -14.1249 -14.0951 -14.0951 -0.8422 -0.8422 0.2507 0.2507 0.3162 0.3162 0.3690 0.3690 0.3807 0.3807 0.6498 0.6498 0.7315 0.7315 0.8068 0.8068 0.8286 0.8286 0.9371 0.9371 0.9410 0.9410 1.2389 1.2389 6.5730 6.5730 6.9481 6.9481 7.7485 7.7485 8.1471 8.1471 9.0830 9.0830 9.7067 9.7067 10.0094 10.0094 10.2213 10.2213 k = 0.4678 0.3144 0.0719 ( 3544 PWs) bands (ev): -33.2257 -33.2257 -14.4893 -14.4893 -14.1250 -14.1250 -14.0955 -14.0955 -0.8311 -0.8311 0.2504 0.2504 0.3158 0.3158 0.3682 0.3682 0.3821 0.3821 0.6497 0.6497 0.7318 0.7318 0.8074 0.8074 0.8284 0.8284 0.9373 0.9373 0.9415 0.9415 1.2516 1.2516 6.4226 6.4226 6.9571 6.9571 7.7580 7.7580 8.2085 8.2085 9.1911 9.1911 9.6104 9.6104 10.0208 10.0208 10.2532 10.2532 k = 0.4614 0.3272 0.0863 ( 3544 PWs) bands (ev): -33.2257 -33.2257 -14.4895 -14.4895 -14.1251 -14.1251 -14.0959 -14.0959 -0.8176 -0.8176 0.2499 0.2499 0.3153 0.3153 0.3675 0.3675 0.3838 0.3838 0.6496 0.6496 0.7321 0.7321 0.8080 0.8080 0.8282 0.8282 0.9375 0.9375 0.9422 0.9422 1.2670 1.2670 6.2639 6.2639 6.9681 6.9681 7.7694 7.7694 8.2620 8.2620 9.3183 9.3183 9.5084 9.5084 10.0348 10.0348 10.2810 10.2810 k = 0.4550 0.3401 0.1007 ( 3540 PWs) bands (ev): -33.2256 -33.2256 -14.4897 -14.4897 -14.1252 -14.1252 -14.0963 -14.0963 -0.8017 -0.8017 0.2494 0.2494 0.3147 0.3147 0.3668 0.3668 0.3855 0.3855 0.6495 0.6495 0.7325 0.7325 0.8088 0.8088 0.8280 0.8280 0.9379 0.9379 0.9429 0.9429 1.2851 1.2851 6.1003 6.1003 6.9811 6.9811 7.7825 7.7825 8.3082 8.3082 9.3962 9.3962 9.4652 9.4652 10.0514 10.0514 10.3055 10.3055 k = 0.4485 0.3530 0.1151 ( 3536 PWs) bands (ev): -33.2256 -33.2256 -14.4900 -14.4900 -14.1254 -14.1254 -14.0968 -14.0968 -0.7833 -0.7833 0.2488 0.2488 0.3141 0.3141 0.3661 0.3661 0.3874 0.3874 0.6495 0.6495 0.7329 0.7329 0.8096 0.8096 0.8277 0.8277 0.9383 0.9383 0.9438 0.9438 1.3060 1.3060 5.9338 5.9338 6.9961 6.9961 7.7972 7.7972 8.3487 8.3487 9.2865 9.2865 9.6155 9.6155 10.0705 10.0705 10.3272 10.3272 k = 0.4421 0.3658 0.1295 ( 3534 PWs) bands (ev): -33.2255 -33.2255 -14.4903 -14.4903 -14.1256 -14.1256 -14.0974 -14.0974 -0.7626 -0.7626 0.2480 0.2480 0.3134 0.3134 0.3654 0.3654 0.3894 0.3894 0.6494 0.6494 0.7334 0.7334 0.8107 0.8107 0.8274 0.8274 0.9389 0.9389 0.9448 0.9448 1.3294 1.3294 5.7661 5.7661 7.0131 7.0131 7.8134 7.8134 8.3852 8.3852 9.1707 9.1707 9.7737 9.7737 10.0921 10.0921 10.3468 10.3468 k = 0.4357 0.3787 0.1438 ( 3530 PWs) bands (ev): -33.2254 -33.2254 -14.4906 -14.4906 -14.1258 -14.1258 -14.0979 -14.0979 -0.7396 -0.7396 0.2470 0.2470 0.3126 0.3126 0.3647 0.3647 0.3916 0.3916 0.6493 0.6493 0.7339 0.7339 0.8118 0.8118 0.8271 0.8271 0.9396 0.9396 0.9459 0.9459 1.3555 1.3555 5.5981 5.5981 7.0321 7.0321 7.8307 7.8307 8.4190 8.4190 9.0518 9.0518 9.9333 9.9333 10.1164 10.1164 10.3647 10.3647 k = 0.4292 0.3916 0.1582 ( 3536 PWs) bands (ev): -33.2254 -33.2254 -14.4910 -14.4910 -14.1261 -14.1261 -14.0986 -14.0986 -0.7142 -0.7142 0.2459 0.2459 0.3118 0.3118 0.3641 0.3641 0.3937 0.3937 0.6492 0.6492 0.7343 0.7343 0.8130 0.8130 0.8267 0.8267 0.9404 0.9404 0.9472 0.9472 1.3841 1.3841 5.4307 5.4307 7.0530 7.0530 7.8488 7.8488 8.4511 8.4511 8.9305 8.9305 10.0881 10.0881 10.1442 10.1442 10.3813 10.3813 k = 0.4228 0.4044 0.1726 ( 3536 PWs) bands (ev): -33.2253 -33.2253 -14.4914 -14.4914 -14.1264 -14.1264 -14.0992 -14.0992 -0.6866 -0.6866 0.2446 0.2446 0.3110 0.3110 0.3635 0.3635 0.3960 0.3960 0.6491 0.6491 0.7348 0.7348 0.8143 0.8143 0.8264 0.8264 0.9412 0.9412 0.9487 0.9487 1.4151 1.4151 5.2645 5.2645 7.0758 7.0758 7.8675 7.8675 8.4824 8.4824 8.8072 8.8072 10.1690 10.1690 10.2377 10.2377 10.3967 10.3967 k = 0.4164 0.4173 0.1870 ( 3544 PWs) bands (ev): -33.2252 -33.2252 -14.4918 -14.4918 -14.1268 -14.1268 -14.0998 -14.0998 -0.6568 -0.6568 0.2432 0.2432 0.3102 0.3102 0.3629 0.3629 0.3984 0.3984 0.6490 0.6490 0.7354 0.7354 0.8157 0.8157 0.8259 0.8259 0.9422 0.9422 0.9505 0.9505 1.4485 1.4485 5.0998 5.0998 7.1006 7.1006 7.8863 7.8863 8.5132 8.5132 8.6825 8.6825 10.2011 10.2011 10.3585 10.3585 10.4111 10.4111 k = 0.4099 0.4302 0.2014 ( 3534 PWs) bands (ev): -33.2251 -33.2251 -14.4922 -14.4922 -14.1272 -14.1272 -14.1004 -14.1004 -0.6248 -0.6248 0.2415 0.2415 0.3093 0.3093 0.3625 0.3625 0.4008 0.4008 0.6490 0.6490 0.7359 0.7359 0.8172 0.8172 0.8256 0.8256 0.9433 0.9433 0.9526 0.9526 1.4840 1.4840 4.9373 4.9373 7.1272 7.1272 7.9045 7.9045 8.5436 8.5436 8.5570 8.5570 10.2346 10.2346 10.4245 10.4245 10.4323 10.4323 k = 0.4035 0.4430 0.2158 ( 3540 PWs) bands (ev): -33.2250 -33.2250 -14.4927 -14.4927 -14.1277 -14.1277 -14.1010 -14.1010 -0.5907 -0.5907 0.2396 0.2396 0.3086 0.3086 0.3621 0.3621 0.4033 0.4033 0.6489 0.6489 0.7364 0.7364 0.8186 0.8186 0.8253 0.8253 0.9444 0.9444 0.9551 0.9551 1.5215 1.5215 4.7773 4.7773 7.1556 7.1556 7.9215 7.9215 8.4304 8.4304 8.5746 8.5746 10.2701 10.2701 10.4371 10.4371 10.4453 10.4453 k = 0.3971 0.4559 0.2301 ( 3536 PWs) bands (ev): -33.2249 -33.2249 -14.4932 -14.4932 -14.1282 -14.1282 -14.1015 -14.1015 -0.5546 -0.5546 0.2374 0.2374 0.3078 0.3078 0.3617 0.3617 0.4058 0.4058 0.6488 0.6488 0.7370 0.7370 0.8201 0.8201 0.8252 0.8252 0.9456 0.9456 0.9581 0.9581 1.5609 1.5609 4.6201 4.6201 7.1859 7.1859 7.9364 7.9364 8.3038 8.3038 8.6055 8.6055 10.3077 10.3077 10.4192 10.4192 10.4487 10.4487 k = 0.3906 0.4687 0.2445 ( 3540 PWs) bands (ev): -33.2248 -33.2248 -14.4937 -14.4937 -14.1288 -14.1288 -14.1021 -14.1021 -0.5167 -0.5167 0.2349 0.2349 0.3071 0.3071 0.3614 0.3614 0.4083 0.4083 0.6488 0.6488 0.7375 0.7375 0.8212 0.8212 0.8255 0.8255 0.9468 0.9468 0.9616 0.9616 1.6018 1.6018 4.4663 4.4663 7.2180 7.2180 7.9481 7.9481 8.1773 8.1773 8.6369 8.6369 10.3470 10.3470 10.3776 10.3776 10.4593 10.4593 k = 0.3842 0.4816 0.2589 ( 3538 PWs) bands (ev): -33.2247 -33.2247 -14.4942 -14.4942 -14.1294 -14.1294 -14.1026 -14.1026 -0.4769 -0.4769 0.2321 0.2321 0.3066 0.3066 0.3612 0.3612 0.4110 0.4110 0.6487 0.6487 0.7380 0.7380 0.8216 0.8216 0.8264 0.8264 0.9480 0.9480 0.9659 0.9659 1.6439 1.6439 4.3162 4.3162 7.2518 7.2518 7.9546 7.9546 8.0521 8.0521 8.6689 8.6689 10.3308 10.3308 10.3890 10.3890 10.4688 10.4688 k = 0.3778 0.4945 0.2733 ( 3538 PWs) bands (ev): -33.2246 -33.2246 -14.4947 -14.4947 -14.1301 -14.1301 -14.1030 -14.1030 -0.4354 -0.4354 0.2291 0.2291 0.3061 0.3061 0.3611 0.3611 0.4136 0.4136 0.6487 0.6487 0.7385 0.7385 0.8216 0.8216 0.8280 0.8280 0.9492 0.9492 0.9710 0.9710 1.6868 1.6868 4.1703 4.1703 7.2874 7.2874 7.9180 7.9180 7.9652 7.9652 8.7018 8.7018 10.2863 10.2863 10.4314 10.4314 10.4778 10.4778 k = 0.3713 0.5073 0.2877 ( 3538 PWs) bands (ev): -33.2245 -33.2245 -14.4953 -14.4953 -14.1309 -14.1309 -14.1034 -14.1034 -0.3924 -0.3924 0.2257 0.2257 0.3057 0.3057 0.3610 0.3610 0.4163 0.4163 0.6486 0.6486 0.7389 0.7389 0.8213 0.8213 0.8298 0.8298 0.9504 0.9504 0.9770 0.9770 1.7300 1.7300 4.0294 4.0294 7.3246 7.3246 7.7965 7.7965 7.9571 7.9571 8.7360 8.7360 10.2467 10.2467 10.4695 10.4695 10.4916 10.4916 k = 0.3649 0.5202 0.3021 ( 3542 PWs) bands (ev): -33.2244 -33.2244 -14.4958 -14.4958 -14.1316 -14.1316 -14.1037 -14.1037 -0.3481 -0.3481 0.2219 0.2219 0.3055 0.3055 0.3611 0.3611 0.4189 0.4189 0.6485 0.6485 0.7393 0.7393 0.8209 0.8209 0.8317 0.8317 0.9515 0.9515 0.9841 0.9841 1.7728 1.7728 3.8941 3.8941 7.3635 7.3635 7.6724 7.6724 7.9447 7.9447 8.7719 8.7719 10.2147 10.2147 10.4829 10.4829 10.5300 10.5300 k = 0.3585 0.5331 0.3164 ( 3548 PWs) bands (ev): -33.2243 -33.2243 -14.4964 -14.4964 -14.1324 -14.1324 -14.1041 -14.1041 -0.3027 -0.3027 0.2179 0.2179 0.3054 0.3054 0.3611 0.3611 0.4217 0.4217 0.6484 0.6484 0.7397 0.7397 0.8204 0.8204 0.8337 0.8337 0.9527 0.9527 0.9925 0.9925 1.8141 1.8141 3.7656 3.7656 7.4039 7.4039 7.5490 7.5490 7.9239 7.9239 8.8099 8.8099 10.1919 10.1919 10.4868 10.4868 10.5777 10.5777 k = 0.3520 0.5459 0.3308 ( 3552 PWs) bands (ev): -33.2243 -33.2243 -14.4969 -14.4969 -14.1332 -14.1332 -14.1043 -14.1043 -0.2564 -0.2564 0.2135 0.2135 0.3054 0.3054 0.3613 0.3613 0.4245 0.4245 0.6483 0.6483 0.7400 0.7400 0.8199 0.8199 0.8357 0.8357 0.9538 0.9538 1.0024 1.0024 1.8529 1.8529 3.6450 3.6450 7.4261 7.4261 7.4464 7.4464 7.8938 7.8938 8.8506 8.8506 10.1793 10.1793 10.4877 10.4877 10.6279 10.6279 k = 0.3456 0.5588 0.3452 ( 3548 PWs) bands (ev): -33.2242 -33.2242 -14.4974 -14.4974 -14.1340 -14.1340 -14.1045 -14.1045 -0.2096 -0.2096 0.2087 0.2087 0.3057 0.3057 0.3617 0.3617 0.4274 0.4274 0.6482 0.6482 0.7402 0.7402 0.8194 0.8194 0.8377 0.8377 0.9549 0.9549 1.0140 1.0140 1.8874 1.8874 3.5340 3.5340 7.3055 7.3055 7.4893 7.4893 7.8541 7.8541 8.8943 8.8943 10.1775 10.1775 10.4861 10.4861 10.6796 10.6796 k = 0.3392 0.5717 0.3596 ( 3548 PWs) bands (ev): -33.2241 -33.2241 -14.4979 -14.4979 -14.1348 -14.1348 -14.1047 -14.1047 -0.1626 -0.1626 0.2037 0.2037 0.3061 0.3061 0.3621 0.3621 0.4304 0.4304 0.6480 0.6480 0.7404 0.7404 0.8189 0.8189 0.8396 0.8396 0.9559 0.9559 1.0277 1.0277 1.9158 1.9158 3.4346 3.4346 7.1859 7.1859 7.5340 7.5340 7.8051 7.8051 8.9412 8.9412 10.1864 10.1864 10.4819 10.4819 10.7266 10.7266 k = 0.3327 0.5845 0.3740 ( 3540 PWs) bands (ev): -33.2240 -33.2240 -14.4984 -14.4984 -14.1356 -14.1356 -14.1048 -14.1048 -0.1158 -0.1158 0.1984 0.1984 0.3067 0.3067 0.3626 0.3626 0.4336 0.4336 0.6479 0.6479 0.7406 0.7406 0.8184 0.8184 0.8414 0.8414 0.9570 0.9570 1.0437 1.0437 1.9356 1.9356 3.3494 3.3494 7.0678 7.0678 7.5798 7.5798 7.7475 7.7475 8.9915 8.9915 10.2056 10.2056 10.4747 10.4747 10.6098 10.6098 k = 0.3263 0.5974 0.3884 ( 3544 PWs) bands (ev): -33.2239 -33.2239 -14.4989 -14.4989 -14.1364 -14.1364 -14.1050 -14.1050 -0.0699 -0.0699 0.1927 0.1927 0.3076 0.3076 0.3632 0.3632 0.4370 0.4370 0.6477 0.6477 0.7406 0.7406 0.8179 0.8179 0.8431 0.8431 0.9579 0.9579 1.0623 1.0623 1.9441 1.9441 3.2809 3.2809 6.9515 6.9515 7.6252 7.6252 7.6836 7.6836 9.0453 9.0453 10.2345 10.2345 10.4580 10.4580 10.4872 10.4872 k = 0.3199 0.6103 0.4027 ( 3540 PWs) bands (ev): -33.2238 -33.2238 -14.4993 -14.4993 -14.1371 -14.1371 -14.1050 -14.1050 -0.0255 -0.0255 0.1870 0.1870 0.3088 0.3088 0.3640 0.3640 0.4406 0.4406 0.6474 0.6474 0.7407 0.7407 0.8175 0.8175 0.8447 0.8447 0.9587 0.9587 1.0841 1.0841 1.9392 1.9392 3.2316 3.2316 6.8370 6.8370 7.6056 7.6056 7.6792 7.6792 9.1024 9.1024 10.2715 10.2715 10.3489 10.3489 10.4572 10.4572 k = 0.3134 0.6231 0.4171 ( 3544 PWs) bands (ev): -33.2237 -33.2237 -14.4998 -14.4998 -14.1378 -14.1378 -14.1051 -14.1051 0.0164 0.0164 0.1814 0.1814 0.3103 0.3103 0.3648 0.3648 0.4447 0.4447 0.6470 0.6470 0.7405 0.7405 0.8170 0.8170 0.8461 0.8461 0.9594 0.9594 1.1093 1.1093 1.9192 1.9192 3.2030 3.2030 6.7244 6.7244 7.5286 7.5286 7.7275 7.7275 9.1628 9.1628 10.2206 10.2206 10.3201 10.3201 10.4422 10.4422 k = 0.3070 0.6360 0.4315 ( 3538 PWs) bands (ev): -33.2237 -33.2237 -14.5001 -14.5001 -14.1385 -14.1385 -14.1052 -14.1052 0.0545 0.0545 0.1767 0.1767 0.3122 0.3122 0.3659 0.3659 0.4492 0.4492 0.6466 0.6466 0.7404 0.7404 0.8166 0.8166 0.8474 0.8474 0.9600 0.9600 1.1384 1.1384 1.8841 1.8841 3.1952 3.1952 6.6138 6.6138 7.4459 7.4459 7.7779 7.7779 9.2262 9.2262 10.0972 10.0972 10.3725 10.3725 10.4255 10.4255 k = 0.3006 0.6489 0.4459 ( 3530 PWs) bands (ev): -33.2236 -33.2236 -14.5005 -14.5005 -14.1391 -14.1391 -14.1052 -14.1052 0.0860 0.0860 0.1747 0.1747 0.3146 0.3146 0.3672 0.3672 0.4543 0.4543 0.6461 0.6461 0.7401 0.7401 0.8163 0.8163 0.8485 0.8485 0.9605 0.9605 1.1718 1.1718 1.8353 1.8353 3.2070 3.2070 6.5054 6.5054 7.3595 7.3595 7.8294 7.8294 9.2925 9.2925 9.9754 9.9754 10.4053 10.4053 10.4330 10.4330 k = 0.2941 0.6617 0.4603 ( 3534 PWs) bands (ev): -33.2235 -33.2235 -14.5008 -14.5008 -14.1396 -14.1396 -14.1052 -14.1052 0.1062 0.1062 0.1793 0.1793 0.3176 0.3176 0.3686 0.3686 0.4602 0.4602 0.6454 0.6454 0.7398 0.7398 0.8159 0.8159 0.8495 0.8495 0.9608 0.9608 1.2098 1.2098 1.7753 1.7753 3.2358 3.2358 6.3993 6.3993 7.2703 7.2703 7.8819 7.8819 9.3616 9.3616 9.8556 9.8556 10.3844 10.3844 10.4978 10.4978 k = 0.2877 0.6746 0.4747 ( 3534 PWs) bands (ev): -33.2235 -33.2235 -14.5011 -14.5011 -14.1401 -14.1401 -14.1052 -14.1052 0.1120 0.1120 0.1930 0.1930 0.3213 0.3213 0.3703 0.3703 0.4670 0.4670 0.6446 0.6446 0.7394 0.7394 0.8156 0.8156 0.8504 0.8504 0.9609 0.9609 1.2527 1.2527 1.7071 1.7071 3.2790 3.2790 6.2954 6.2954 7.1795 7.1795 7.9351 7.9351 9.4331 9.4331 9.7381 9.7381 10.3609 10.3609 10.5678 10.5678 k = 0.2813 0.6874 0.4891 ( 3536 PWs) bands (ev): -33.2235 -33.2235 -14.5014 -14.5014 -14.1405 -14.1405 -14.1052 -14.1052 0.1076 0.1076 0.2108 0.2108 0.3256 0.3256 0.3723 0.3723 0.4747 0.4747 0.6435 0.6435 0.7388 0.7388 0.8153 0.8153 0.8511 0.8511 0.9607 0.9607 1.3006 1.3006 1.6336 1.6336 3.3337 3.3337 6.1940 6.1940 7.0877 7.0877 7.9889 7.9889 9.5068 9.5068 9.6231 9.6231 10.3352 10.3352 10.6421 10.6421 k = 0.2813 0.6874 0.4891 ( 3536 PWs) bands (ev): -33.2235 -33.2235 -14.5014 -14.5014 -14.1405 -14.1405 -14.1052 -14.1052 0.1076 0.1076 0.2108 0.2108 0.3256 0.3256 0.3723 0.3723 0.4747 0.4747 0.6435 0.6435 0.7388 0.7388 0.8153 0.8153 0.8511 0.8511 0.9607 0.9607 1.3006 1.3006 1.6336 1.6336 3.3337 3.3337 6.1940 6.1940 7.0877 7.0877 7.9889 7.9889 9.5068 9.5068 9.6231 9.6231 10.3352 10.3352 10.6421 10.6421 k = 0.2625 0.6833 0.4937 ( 3531 PWs) bands (ev): -33.2234 -33.2234 -14.5014 -14.5014 -14.1406 -14.1406 -14.1052 -14.1052 0.1049 0.1049 0.2153 0.2153 0.3278 0.3278 0.3731 0.3731 0.4781 0.4781 0.6431 0.6431 0.7388 0.7388 0.8151 0.8151 0.8513 0.8513 0.9606 0.9606 1.3159 1.3159 1.6100 1.6100 3.3571 3.3571 6.1460 6.1460 7.0747 7.0747 8.0070 8.0070 9.5199 9.5199 9.5861 9.5861 10.3261 10.3261 10.6730 10.6730 k = 0.2438 0.6791 0.4984 ( 3537 PWs) bands (ev): -33.2234 -33.2234 -14.5015 -14.5015 -14.1408 -14.1408 -14.1052 -14.1052 0.1017 0.1017 0.2173 0.2173 0.3312 0.3312 0.3737 0.3737 0.4827 0.4827 0.6425 0.6425 0.7392 0.7392 0.8146 0.8146 0.8516 0.8516 0.9601 0.9601 1.3291 1.3291 1.5876 1.5876 3.3884 3.3884 6.0699 6.0699 7.0925 7.0925 8.0261 8.0261 9.5103 9.5103 9.5495 9.5495 10.3223 10.3223 10.7103 10.7103 k = 0.2250 0.6749 0.5030 ( 3531 PWs) bands (ev): -33.2234 -33.2234 -14.5015 -14.5015 -14.1408 -14.1408 -14.1052 -14.1052 0.0985 0.0985 0.2170 0.2170 0.3354 0.3354 0.3744 0.3744 0.4887 0.4887 0.6417 0.6417 0.7399 0.7399 0.8139 0.8139 0.8519 0.8519 0.9594 0.9594 1.3402 1.3402 1.5665 1.5665 3.4277 3.4277 5.9731 5.9731 7.1339 7.1339 8.0459 8.0459 9.4794 9.4794 9.5132 9.5132 10.3293 10.3293 10.7475 10.7475 k = 0.2063 0.6708 0.5077 ( 3533 PWs) bands (ev): -33.2234 -33.2234 -14.5016 -14.5016 -14.1409 -14.1409 -14.1052 -14.1052 0.0954 0.0954 0.2149 0.2149 0.3398 0.3398 0.3750 0.3750 0.4958 0.4958 0.6407 0.6407 0.7410 0.7410 0.8129 0.8129 0.8523 0.8523 0.9585 0.9585 1.3494 1.3494 1.5465 1.5465 3.4745 3.4745 5.8627 5.8627 7.1920 7.1920 8.0663 8.0663 9.4307 9.4307 9.4767 9.4767 10.3482 10.3482 10.7350 10.7350 k = 0.1875 0.6666 0.5123 ( 3534 PWs) bands (ev): -33.2234 -33.2234 -14.5017 -14.5017 -14.1410 -14.1410 -14.1052 -14.1052 0.0923 0.0923 0.2116 0.2116 0.3441 0.3441 0.3755 0.3755 0.5040 0.5040 0.6395 0.6395 0.7426 0.7426 0.8116 0.8116 0.8529 0.8529 0.9574 0.9574 1.3568 1.3568 1.5279 1.5279 3.5286 3.5286 5.7441 5.7441 7.2614 7.2614 8.0869 8.0869 9.3676 9.3676 9.4409 9.4409 10.3777 10.3777 10.6955 10.6955 k = 0.1688 0.6624 0.5170 ( 3538 PWs) bands (ev): -33.2234 -33.2234 -14.5017 -14.5017 -14.1411 -14.1411 -14.1052 -14.1052 0.0896 0.0896 0.2076 0.2076 0.3480 0.3480 0.3759 0.3759 0.5129 0.5129 0.6381 0.6381 0.7446 0.7446 0.8100 0.8100 0.8535 0.8535 0.9561 0.9561 1.3626 1.3626 1.5106 1.5106 3.5894 3.5894 5.6212 5.6212 7.3383 7.3383 8.1075 8.1075 9.2934 9.2934 9.4068 9.4068 10.4157 10.4157 10.6571 10.6571 k = 0.1500 0.6583 0.5217 ( 3538 PWs) bands (ev): -33.2234 -33.2234 -14.5018 -14.5018 -14.1412 -14.1412 -14.1052 -14.1052 0.0871 0.0871 0.2033 0.2033 0.3515 0.3515 0.3761 0.3761 0.5223 0.5223 0.6364 0.6364 0.7470 0.7470 0.8082 0.8082 0.8542 0.8542 0.9546 0.9546 1.3670 1.3670 1.4948 1.4948 3.6564 3.6564 5.4964 5.4964 7.4202 7.4202 8.1277 8.1277 9.2117 9.2117 9.3747 9.3747 10.4604 10.4604 10.6211 10.6211 k = 0.1313 0.6541 0.5263 ( 3541 PWs) bands (ev): -33.2234 -33.2234 -14.5018 -14.5018 -14.1413 -14.1413 -14.1052 -14.1052 0.0848 0.0848 0.1989 0.1989 0.3545 0.3545 0.3762 0.3762 0.5318 0.5318 0.6345 0.6345 0.7498 0.7498 0.8060 0.8060 0.8550 0.8550 0.9529 0.9529 1.3701 1.3701 1.4806 1.4806 3.7290 3.7290 5.3717 5.3717 7.5051 7.5051 8.1471 8.1471 9.1252 9.1252 9.3449 9.3449 10.5099 10.5099 10.5882 10.5882 k = 0.1125 0.6499 0.5310 ( 3533 PWs) bands (ev): -33.2234 -33.2234 -14.5018 -14.5018 -14.1413 -14.1413 -14.1052 -14.1052 0.0830 0.0830 0.1946 0.1946 0.3571 0.3571 0.3762 0.3762 0.5412 0.5412 0.6324 0.6324 0.7530 0.7530 0.8037 0.8037 0.8558 0.8558 0.9512 0.9512 1.3720 1.3720 1.4682 1.4682 3.8062 3.8062 5.2488 5.2488 7.5912 7.5912 8.1653 8.1653 9.0366 9.0366 9.3178 9.3178 10.5577 10.5577 10.5642 10.5642 k = 0.0938 0.6458 0.5356 ( 3541 PWs) bands (ev): -33.2234 -33.2234 -14.5019 -14.5019 -14.1414 -14.1414 -14.1052 -14.1052 0.0814 0.0814 0.1907 0.1907 0.3592 0.3592 0.3761 0.3761 0.5501 0.5501 0.6301 0.6301 0.7565 0.7565 0.8010 0.8010 0.8567 0.8567 0.9495 0.9495 1.3731 1.3731 1.4577 1.4577 3.8868 3.8868 5.1290 5.1290 7.6766 7.6766 8.1818 8.1818 8.9482 8.9482 9.2938 9.2938 10.5336 10.5336 10.6182 10.6182 k = 0.0750 0.6416 0.5403 ( 3539 PWs) bands (ev): -33.2234 -33.2234 -14.5019 -14.5019 -14.1414 -14.1414 -14.1052 -14.1052 0.0801 0.0801 0.1874 0.1874 0.3610 0.3610 0.3759 0.3759 0.5582 0.5582 0.6276 0.6276 0.7601 0.7601 0.7981 0.7981 0.8576 0.8576 0.9479 0.9479 1.3735 1.3735 1.4492 1.4492 3.9692 3.9692 5.0146 5.0146 7.7590 7.7590 8.1962 8.1962 8.8630 8.8630 9.2733 9.2733 10.5127 10.5127 10.6738 10.6738 k = 0.0563 0.6374 0.5450 ( 3537 PWs) bands (ev): -33.2234 -33.2234 -14.5019 -14.5019 -14.1414 -14.1414 -14.1052 -14.1052 0.0791 0.0791 0.1847 0.1847 0.3624 0.3624 0.3757 0.3757 0.5652 0.5652 0.6251 0.6251 0.7638 0.7638 0.7952 0.7952 0.8583 0.8583 0.9464 0.9464 1.3733 1.3733 1.4427 1.4427 4.0502 4.0502 4.9085 4.9085 7.8348 7.8348 8.2079 8.2079 8.7847 8.7847 9.2569 9.2569 10.4962 10.4962 10.7281 10.7281 k = 0.0375 0.6333 0.5496 ( 3536 PWs) bands (ev): -33.2234 -33.2234 -14.5019 -14.5019 -14.1414 -14.1414 -14.1052 -14.1052 0.0784 0.0784 0.1827 0.1827 0.3635 0.3635 0.3755 0.3755 0.5708 0.5708 0.6229 0.6229 0.7672 0.7672 0.7924 0.7924 0.8589 0.8589 0.9453 0.9453 1.3729 1.3729 1.4382 1.4382 4.1244 4.1244 4.8165 4.8165 7.8987 7.8987 8.2166 8.2166 8.7189 8.7189 9.2448 9.2448 10.4844 10.4844 10.7783 10.7783 k = 0.0188 0.6291 0.5543 ( 3538 PWs) bands (ev): -33.2234 -33.2234 -14.5019 -14.5019 -14.1415 -14.1415 -14.1052 -14.1052 0.0779 0.0779 0.1815 0.1815 0.3642 0.3642 0.3753 0.3753 0.5745 0.5745 0.6213 0.6213 0.7698 0.7698 0.7901 0.7901 0.8593 0.8593 0.9446 0.9446 1.3726 1.3726 1.4355 1.4355 4.1808 4.1808 4.7493 4.7493 7.9430 7.9430 8.2219 8.2219 8.6734 8.6734 9.2374 9.2374 10.4772 10.4772 10.8207 10.8207 k = 0.0000 0.6249 0.5589 ( 3540 PWs) bands (ev): -33.2234 -33.2234 -14.5019 -14.5019 -14.1415 -14.1415 -14.1052 -14.1052 0.0778 0.0778 0.1810 0.1810 0.3643 0.3643 0.3752 0.3752 0.5758 0.5758 0.6206 0.6206 0.7709 0.7709 0.7892 0.7892 0.8595 0.8595 0.9444 0.9444 1.3724 1.3724 1.4346 1.4346 4.2029 4.2029 4.7236 4.7236 7.9591 7.9591 8.2237 8.2237 8.6569 8.6569 9.2349 9.2349 10.4748 10.4748 10.8460 10.8460 k = 0.0000 0.6249 0.5589 ( 3540 PWs) bands (ev): -33.2234 -33.2234 -14.5019 -14.5019 -14.1415 -14.1415 -14.1052 -14.1052 0.0778 0.0778 0.1810 0.1810 0.3643 0.3643 0.3752 0.3752 0.5758 0.5758 0.6206 0.6206 0.7709 0.7709 0.7892 0.7892 0.8595 0.8595 0.9444 0.9444 1.3724 1.3724 1.4346 1.4346 4.2029 4.2029 4.7236 4.7236 7.9591 7.9591 8.2237 8.2237 8.6569 8.6569 9.2349 9.2349 10.4748 10.4748 10.8460 10.8460 k = 0.0064 0.6121 0.5733 ( 3536 PWs) bands (ev): -33.2234 -33.2234 -14.5019 -14.5019 -14.1414 -14.1414 -14.1052 -14.1052 0.0781 0.0781 0.1812 0.1812 0.3637 0.3637 0.3761 0.3761 0.5757 0.5757 0.6209 0.6209 0.7707 0.7707 0.7894 0.7894 0.8594 0.8594 0.9445 0.9445 1.3737 1.3737 1.4353 1.4353 4.2034 4.2034 4.7247 4.7247 7.9570 7.9570 8.2120 8.2120 8.6525 8.6525 9.2183 9.2183 10.4696 10.4696 10.8634 10.8634 k = 0.0128 0.5993 0.5876 ( 3538 PWs) bands (ev): -33.2234 -33.2234 -14.5020 -14.5020 -14.1414 -14.1414 -14.1054 -14.1054 0.0790 0.0790 0.1819 0.1819 0.3620 0.3620 0.3783 0.3783 0.5757 0.5757 0.6214 0.6214 0.7701 0.7701 0.7899 0.7899 0.8591 0.8591 0.9448 0.9448 1.3776 1.3776 1.4373 1.4373 4.2050 4.2050 4.7282 4.7282 7.9503 7.9503 8.1777 8.1777 8.6380 8.6380 9.1734 9.1734 10.4568 10.4568 10.9119 10.9119 k = 0.0192 0.5865 0.6019 ( 3538 PWs) bands (ev): -33.2233 -33.2233 -14.5020 -14.5020 -14.1414 -14.1414 -14.1057 -14.1057 0.0804 0.0804 0.1828 0.1828 0.3599 0.3599 0.3811 0.3811 0.5757 0.5757 0.6224 0.6224 0.7693 0.7693 0.7907 0.7907 0.8587 0.8587 0.9453 0.9453 1.3840 1.3840 1.4407 1.4407 4.2076 4.2076 4.7340 4.7340 7.9382 7.9382 8.1237 8.1237 8.6087 8.6087 9.1131 9.1131 10.4413 10.4413 10.9837 10.9837 k = 0.0256 0.5737 0.6163 ( 3538 PWs) bands (ev): -33.2233 -33.2233 -14.5021 -14.5021 -14.1413 -14.1413 -14.1061 -14.1061 0.0824 0.0824 0.1842 0.1842 0.3577 0.3577 0.3843 0.3843 0.5758 0.5758 0.6237 0.6237 0.7682 0.7682 0.7918 0.7918 0.8581 0.8581 0.9459 0.9459 1.3929 1.3929 1.4455 1.4455 4.2112 4.2112 4.7421 4.7421 7.9183 7.9183 8.0553 8.0553 8.5578 8.5578 9.0531 9.0531 10.4267 10.4267 11.0709 11.0709 k = 0.0321 0.5608 0.6306 ( 3536 PWs) bands (ev): -33.2233 -33.2233 -14.5022 -14.5022 -14.1412 -14.1412 -14.1065 -14.1065 0.0849 0.0849 0.1859 0.1859 0.3556 0.3556 0.3876 0.3876 0.5759 0.5759 0.6253 0.6253 0.7671 0.7671 0.7929 0.7929 0.8574 0.8574 0.9468 0.9468 1.4044 1.4044 1.4517 1.4517 4.2158 4.2158 4.7524 4.7524 7.8810 7.8810 7.9851 7.9851 8.4797 8.4797 9.0069 9.0069 10.4145 10.4145 11.1664 11.1665 k = 0.0385 0.5480 0.6449 ( 3536 PWs) bands (ev): -33.2232 -33.2232 -14.5024 -14.5024 -14.1411 -14.1411 -14.1071 -14.1071 0.0879 0.0879 0.1879 0.1879 0.3535 0.3535 0.3912 0.3912 0.5761 0.5761 0.6272 0.6272 0.7658 0.7658 0.7942 0.7942 0.8566 0.8566 0.9477 0.9477 1.4184 1.4184 1.4594 1.4594 4.2212 4.2212 4.7649 4.7649 7.8087 7.8087 7.9341 7.9341 8.3750 8.3750 8.9791 8.9791 10.4050 10.4050 11.2404 11.2404 k = 0.0449 0.5352 0.6593 ( 3536 PWs) bands (ev): -33.2232 -33.2232 -14.5026 -14.5026 -14.1410 -14.1410 -14.1078 -14.1078 0.0913 0.0913 0.1903 0.1903 0.3516 0.3516 0.3947 0.3947 0.5765 0.5765 0.6294 0.6294 0.7645 0.7645 0.7955 0.7955 0.8558 0.8558 0.9488 0.9488 1.4349 1.4349 1.4688 1.4688 4.2276 4.2276 4.7793 4.7793 7.7069 7.7069 7.8994 7.8994 8.2500 8.2500 8.9676 8.9676 10.3979 10.3979 11.2240 11.2240 k = 0.0513 0.5224 0.6736 ( 3538 PWs) bands (ev): -33.2231 -33.2231 -14.5028 -14.5028 -14.1408 -14.1408 -14.1085 -14.1085 0.0952 0.0952 0.1929 0.1929 0.3497 0.3497 0.3984 0.3984 0.5771 0.5771 0.6318 0.6318 0.7633 0.7633 0.7969 0.7969 0.8549 0.8549 0.9500 0.9500 1.4538 1.4538 1.4799 1.4799 4.2346 4.2346 4.7957 4.7957 7.5908 7.5908 7.8683 7.8683 8.1118 8.1118 8.9679 8.9679 10.3932 10.3932 11.2005 11.2005 k = 0.0577 0.5096 0.6879 ( 3534 PWs) bands (ev): -33.2231 -33.2231 -14.5030 -14.5030 -14.1406 -14.1406 -14.1094 -14.1094 0.0994 0.0994 0.1958 0.1958 0.3479 0.3479 0.4020 0.4020 0.5779 0.5779 0.6345 0.6345 0.7621 0.7621 0.7982 0.7982 0.8540 0.8540 0.9513 0.9513 1.4746 1.4746 1.4933 1.4933 4.2424 4.2424 4.8139 4.8139 7.4671 7.4671 7.8357 7.8357 7.9662 7.9662 8.9765 8.9765 10.3904 10.3904 11.1703 11.1703 k = 0.0641 0.4968 0.7023 ( 3542 PWs) bands (ev): -33.2230 -33.2230 -14.5032 -14.5032 -14.1405 -14.1405 -14.1103 -14.1103 0.1038 0.1038 0.1988 0.1988 0.3461 0.3461 0.4054 0.4054 0.5790 0.5790 0.6373 0.6373 0.7609 0.7609 0.7995 0.7995 0.8531 0.8531 0.9526 0.9526 1.4961 1.4961 1.5104 1.5104 4.2507 4.2507 4.8336 4.8336 7.3389 7.3389 7.7918 7.7918 7.8256 7.8256 8.9909 8.9909 10.3893 10.3893 11.1327 11.1327 k = 0.0705 0.4839 0.7166 ( 3534 PWs) bands (ev): -33.2229 -33.2229 -14.5035 -14.5035 -14.1403 -14.1403 -14.1113 -14.1113 0.1086 0.1086 0.2021 0.2021 0.3445 0.3445 0.4088 0.4088 0.5804 0.5804 0.6404 0.6404 0.7598 0.7598 0.8008 0.8008 0.8523 0.8523 0.9541 0.9541 1.5159 1.5159 1.5335 1.5335 4.2593 4.2593 4.8547 4.8547 7.2081 7.2081 7.6582 7.6582 7.7702 7.7702 9.0096 9.0096 10.3897 10.3897 11.0873 11.0873 k = 0.0769 0.4711 0.7309 ( 3536 PWs) bands (ev): -33.2229 -33.2229 -14.5038 -14.5038 -14.1401 -14.1401 -14.1124 -14.1124 0.1135 0.1135 0.2055 0.2055 0.3430 0.3430 0.4120 0.4120 0.5820 0.5820 0.6436 0.6436 0.7589 0.7589 0.8020 0.8020 0.8515 0.8515 0.9556 0.9556 1.5350 1.5350 1.5619 1.5619 4.2681 4.2681 4.8768 4.8768 7.0763 7.0763 7.5066 7.5066 7.7300 7.7300 9.0315 9.0315 10.3915 10.3915 11.0335 11.0335 k = 0.0833 0.4583 0.7453 ( 3538 PWs) bands (ev): -33.2228 -33.2228 -14.5041 -14.5041 -14.1399 -14.1399 -14.1135 -14.1135 0.1185 0.1185 0.2091 0.2091 0.3415 0.3415 0.4149 0.4149 0.5839 0.5839 0.6471 0.6471 0.7580 0.7580 0.8032 0.8032 0.8507 0.8507 0.9571 0.9571 1.5551 1.5551 1.5938 1.5938 4.2769 4.2769 4.8995 4.8995 6.9446 6.9446 7.3554 7.3554 7.6879 7.6879 9.0558 9.0558 10.3945 10.3945 10.9716 10.9716 k = 0.0897 0.4455 0.7596 ( 3538 PWs) bands (ev): -33.2227 -33.2227 -14.5044 -14.5044 -14.1396 -14.1396 -14.1146 -14.1146 0.1236 0.1236 0.2127 0.2127 0.3402 0.3402 0.4176 0.4176 0.5861 0.5861 0.6507 0.6507 0.7573 0.7573 0.8044 0.8044 0.8501 0.8501 0.9586 0.9586 1.5769 1.5769 1.6288 1.6288 4.2853 4.2853 4.9223 4.9223 6.8140 6.8140 7.2065 7.2065 7.6434 7.6434 9.0816 9.0816 10.3986 10.3986 10.9020 10.9020 k = 0.0962 0.4327 0.7739 ( 3532 PWs) bands (ev): -33.2226 -33.2226 -14.5047 -14.5047 -14.1394 -14.1394 -14.1158 -14.1158 0.1287 0.1287 0.2163 0.2163 0.3389 0.3389 0.4200 0.4200 0.5885 0.5885 0.6544 0.6544 0.7568 0.7568 0.8055 0.8055 0.8497 0.8497 0.9602 0.9602 1.6007 1.6007 1.6665 1.6665 4.2930 4.2930 4.9446 4.9446 6.6855 6.6855 7.0611 7.0611 7.5965 7.5965 9.1082 9.1082 10.4038 10.4038 10.8262 10.8262 k = 0.1026 0.4198 0.7883 ( 3538 PWs) bands (ev): -33.2225 -33.2225 -14.5051 -14.5051 -14.1392 -14.1392 -14.1171 -14.1171 0.1338 0.1338 0.2199 0.2199 0.3377 0.3377 0.4220 0.4220 0.5910 0.5910 0.6583 0.6583 0.7563 0.7563 0.8065 0.8065 0.8493 0.8493 0.9618 0.9618 1.6266 1.6266 1.7071 1.7071 4.2997 4.2997 4.9655 4.9655 6.5599 6.5599 6.9202 6.9202 7.5473 7.5473 9.1346 9.1346 10.4100 10.4100 10.7457 10.7457 k = 0.1090 0.4070 0.8026 ( 3538 PWs) bands (ev): -33.2224 -33.2224 -14.5055 -14.5055 -14.1390 -14.1390 -14.1183 -14.1183 0.1389 0.1389 0.2235 0.2235 0.3366 0.3366 0.4236 0.4236 0.5937 0.5937 0.6623 0.6623 0.7560 0.7560 0.8074 0.8074 0.8490 0.8490 0.9634 0.9634 1.6547 1.6547 1.7505 1.7505 4.3047 4.3047 4.9840 4.9840 6.4382 6.4382 6.7854 6.7854 7.4960 7.4960 9.1598 9.1598 10.4171 10.4171 10.6628 10.6628 k = 0.1154 0.3942 0.8169 ( 3538 PWs) bands (ev): -33.2223 -33.2223 -14.5059 -14.5059 -14.1387 -14.1387 -14.1195 -14.1195 0.1439 0.1439 0.2271 0.2271 0.3356 0.3356 0.4250 0.4250 0.5964 0.5964 0.6664 0.6664 0.7558 0.7558 0.8084 0.8084 0.8488 0.8488 0.9650 0.9650 1.6852 1.6852 1.7966 1.7966 4.3074 4.3074 4.9988 4.9988 6.3212 6.3212 6.6580 6.6580 7.4427 7.4427 9.1823 9.1823 10.4249 10.4249 10.5800 10.5800 k = 0.1218 0.3814 0.8312 ( 3536 PWs) bands (ev): -33.2222 -33.2222 -14.5062 -14.5062 -14.1385 -14.1385 -14.1208 -14.1208 0.1488 0.1488 0.2305 0.2305 0.3347 0.3347 0.4261 0.4261 0.5992 0.5992 0.6706 0.6706 0.7558 0.7558 0.8093 0.8093 0.8488 0.8488 0.9667 0.9667 1.7180 1.7180 1.8455 1.8455 4.3073 4.3073 5.0079 5.0079 6.2100 6.2100 6.5399 6.5399 7.3876 7.3876 9.2004 9.2004 10.4333 10.4333 10.5004 10.5004 k = 0.1282 0.3686 0.8456 ( 3528 PWs) bands (ev): -33.2221 -33.2221 -14.5066 -14.5066 -14.1383 -14.1383 -14.1220 -14.1220 0.1537 0.1537 0.2337 0.2337 0.3339 0.3339 0.4268 0.4268 0.6019 0.6019 0.6747 0.6747 0.7559 0.7559 0.8102 0.8102 0.8489 0.8489 0.9683 0.9683 1.7532 1.7532 1.8972 1.8972 4.3034 4.3034 5.0094 5.0094 6.1055 6.1055 6.4333 6.4333 7.3310 7.3310 9.2121 9.2121 10.4241 10.4241 10.4453 10.4453 k = 0.1346 0.3558 0.8599 ( 3528 PWs) bands (ev): -33.2220 -33.2220 -14.5070 -14.5070 -14.1381 -14.1381 -14.1232 -14.1232 0.1583 0.1583 0.2368 0.2368 0.3333 0.3333 0.4273 0.4273 0.6046 0.6046 0.6789 0.6789 0.7561 0.7561 0.8110 0.8110 0.8490 0.8490 0.9699 0.9699 1.7909 1.7909 1.9516 1.9516 4.2950 4.2950 5.0008 5.0008 6.0088 6.0088 6.3405 6.3405 7.2731 7.2731 9.2149 9.2149 10.3611 10.3611 10.4539 10.4539 k = 0.1410 0.3429 0.8742 ( 3522 PWs) bands (ev): -33.2219 -33.2219 -14.5074 -14.5074 -14.1379 -14.1379 -14.1244 -14.1244 0.1628 0.1628 0.2397 0.2397 0.3327 0.3327 0.4276 0.4276 0.6071 0.6071 0.6829 0.6829 0.7565 0.7565 0.8119 0.8119 0.8493 0.8493 0.9715 0.9715 1.8311 1.8311 2.0089 2.0089 4.2810 4.2810 4.9798 4.9798 5.9209 5.9209 6.2638 6.2638 7.2141 7.2141 9.2066 9.2066 10.3092 10.3092 10.4644 10.4644 k = 0.1474 0.3301 0.8886 ( 3522 PWs) bands (ev): -33.2219 -33.2219 -14.5078 -14.5078 -14.1377 -14.1377 -14.1255 -14.1255 0.1670 0.1670 0.2424 0.2424 0.3323 0.3323 0.4276 0.4276 0.6095 0.6095 0.6868 0.6868 0.7569 0.7569 0.8127 0.8127 0.8496 0.8496 0.9731 0.9731 1.8737 1.8737 2.0689 2.0689 4.2606 4.2606 4.9445 4.9445 5.8430 5.8430 6.2050 6.2050 7.1544 7.1544 9.1854 9.1854 10.2720 10.2720 10.4755 10.4755 k = 0.1538 0.3173 0.9029 ( 3522 PWs) bands (ev): -33.2218 -33.2218 -14.5082 -14.5082 -14.1376 -14.1376 -14.1266 -14.1266 0.1712 0.1712 0.2448 0.2448 0.3320 0.3320 0.4274 0.4274 0.6118 0.6118 0.6905 0.6905 0.7574 0.7574 0.8136 0.8136 0.8500 0.8500 0.9746 0.9746 1.9187 1.9187 2.1316 2.1316 4.2330 4.2330 4.8943 4.8943 5.7757 5.7757 6.1648 6.1648 7.0941 7.0941 9.1505 9.1505 10.2507 10.2507 10.4871 10.4871 k = 0.1603 0.3045 0.9172 ( 3522 PWs) bands (ev): -33.2217 -33.2217 -14.5086 -14.5086 -14.1375 -14.1375 -14.1276 -14.1276 0.1751 0.1751 0.2469 0.2469 0.3318 0.3318 0.4271 0.4271 0.6139 0.6139 0.6940 0.6940 0.7579 0.7579 0.8144 0.8144 0.8504 0.8504 0.9761 0.9761 1.9661 1.9661 2.1971 2.1971 4.1979 4.1979 4.8296 4.8296 5.7197 5.7197 6.1422 6.1422 7.0337 7.0337 9.1028 9.1028 10.2451 10.2451 10.4990 10.4990 k = 0.1667 0.2917 0.9316 ( 3520 PWs) bands (ev): -33.2216 -33.2216 -14.5089 -14.5089 -14.1374 -14.1374 -14.1285 -14.1285 0.1788 0.1788 0.2488 0.2488 0.3318 0.3318 0.4266 0.4266 0.6159 0.6159 0.6972 0.6972 0.7586 0.7586 0.8153 0.8153 0.8509 0.8509 0.9775 0.9775 2.0157 2.0157 2.2654 2.2654 4.1552 4.1552 4.7522 4.7522 5.6750 5.6750 6.1354 6.1354 6.9733 6.9733 9.0443 9.0443 10.2533 10.2533 10.5111 10.5111 k = 0.1731 0.2788 0.9459 ( 3522 PWs) bands (ev): -33.2215 -33.2215 -14.5093 -14.5093 -14.1374 -14.1374 -14.1294 -14.1294 0.1823 0.1823 0.2503 0.2503 0.3319 0.3319 0.4261 0.4261 0.6176 0.6176 0.7001 0.7001 0.7592 0.7592 0.8162 0.8162 0.8514 0.8514 0.9788 0.9788 2.0674 2.0674 2.3364 2.3364 4.1051 4.1051 4.6645 4.6645 5.6414 5.6414 6.1418 6.1418 6.9134 6.9134 8.9776 8.9776 10.2730 10.2730 10.5235 10.5235 k = 0.1795 0.2660 0.9602 ( 3516 PWs) bands (ev): -33.2214 -33.2214 -14.5096 -14.5096 -14.1374 -14.1374 -14.1301 -14.1301 0.1857 0.1857 0.2517 0.2517 0.3321 0.3321 0.4255 0.4255 0.6193 0.6193 0.7028 0.7028 0.7598 0.7598 0.8172 0.8172 0.8520 0.8520 0.9801 0.9801 2.1210 2.1210 2.4101 2.4101 4.0486 4.0486 4.5689 4.5689 5.6182 5.6182 6.1584 6.1584 6.8543 6.8543 8.9055 8.9055 10.3015 10.3015 10.5359 10.5359 k = 0.1859 0.2532 0.9746 ( 3512 PWs) bands (ev): -33.2214 -33.2214 -14.5099 -14.5099 -14.1375 -14.1375 -14.1307 -14.1307 0.1888 0.1888 0.2527 0.2527 0.3324 0.3324 0.4249 0.4249 0.6207 0.6207 0.7052 0.7052 0.7605 0.7605 0.8181 0.8181 0.8525 0.8525 0.9813 0.9813 2.1762 2.1762 2.4865 2.4865 3.9866 3.9866 4.4676 4.4676 5.6044 5.6044 6.1828 6.1828 6.7964 6.7964 8.8306 8.8306 10.3363 10.3363 10.5483 10.5483 k = 0.1923 0.2404 0.9889 ( 3516 PWs) bands (ev): -33.2213 -33.2213 -14.5103 -14.5103 -14.1377 -14.1377 -14.1312 -14.1312 0.1916 0.1916 0.2535 0.2535 0.3328 0.3328 0.4242 0.4242 0.6220 0.6220 0.7072 0.7072 0.7611 0.7611 0.8190 0.8190 0.8529 0.8529 0.9825 0.9825 2.2326 2.2326 2.5655 2.5655 3.9204 3.9204 4.3624 4.3624 5.5986 5.5986 6.2125 6.2125 6.7403 6.7403 8.7553 8.7553 10.3752 10.3752 10.5605 10.5605 k = 0.1987 0.2276 1.0032 ( 3518 PWs) bands (ev): -33.2212 -33.2212 -14.5106 -14.5106 -14.1380 -14.1380 -14.1316 -14.1316 0.1942 0.1942 0.2541 0.2541 0.3333 0.3333 0.4235 0.4235 0.6231 0.6231 0.7090 0.7090 0.7617 0.7617 0.8199 0.8199 0.8534 0.8534 0.9835 0.9835 2.2898 2.2898 2.6470 2.6470 3.8517 3.8517 4.2549 4.2549 5.5996 5.5996 6.2456 6.2456 6.6864 6.6864 8.6816 8.6816 10.4161 10.4161 10.5724 10.5724 k = 0.2051 0.2147 1.0176 ( 3518 PWs) bands (ev): -33.2212 -33.2212 -14.5108 -14.5108 -14.1382 -14.1382 -14.1318 -14.1318 0.1966 0.1966 0.2545 0.2545 0.3337 0.3337 0.4228 0.4228 0.6241 0.6241 0.7106 0.7106 0.7622 0.7622 0.8207 0.8207 0.8538 0.8538 0.9844 0.9844 2.3471 2.3471 2.7312 2.7312 3.7821 3.7821 4.1461 4.1461 5.6058 5.6058 6.2800 6.2800 6.6354 6.6354 8.6112 8.6112 10.4574 10.4574 10.5840 10.5840 k = 0.2115 0.2019 1.0319 ( 3518 PWs) bands (ev): -33.2211 -33.2211 -14.5110 -14.5110 -14.1385 -14.1385 -14.1320 -14.1320 0.1987 0.1987 0.2547 0.2547 0.3342 0.3342 0.4223 0.4223 0.6250 0.6250 0.7119 0.7119 0.7627 0.7627 0.8215 0.8215 0.8542 0.8542 0.9852 0.9852 2.4036 2.4036 2.8177 2.8177 3.7132 3.7132 4.0369 4.0369 5.6157 5.6157 6.3143 6.3143 6.5880 6.5880 8.5458 8.5458 10.4973 10.4973 10.5948 10.5948 k = 0.2179 0.1891 1.0462 ( 3522 PWs) bands (ev): -33.2211 -33.2211 -14.5112 -14.5112 -14.1388 -14.1388 -14.1322 -14.1322 0.2005 0.2005 0.2549 0.2549 0.3346 0.3346 0.4217 0.4217 0.6257 0.6257 0.7129 0.7129 0.7631 0.7631 0.8221 0.8221 0.8545 0.8545 0.9859 0.9859 2.4581 2.4581 2.9066 2.9066 3.6472 3.6472 3.9280 3.9280 5.6279 5.6279 6.3467 6.3467 6.5450 6.5450 8.4871 8.4871 10.5344 10.5344 10.6049 10.6049 k = 0.2244 0.1763 1.0606 ( 3524 PWs) bands (ev): -33.2211 -33.2211 -14.5114 -14.5114 -14.1391 -14.1391 -14.1323 -14.1323 0.2020 0.2020 0.2549 0.2549 0.3350 0.3350 0.4212 0.4212 0.6263 0.6263 0.7138 0.7138 0.7634 0.7634 0.8227 0.8227 0.8548 0.8548 0.9865 0.9865 2.5087 2.5087 2.9977 2.9977 3.5863 3.5863 3.8201 3.8201 5.6409 5.6409 6.3759 6.3759 6.5076 6.5076 8.4364 8.4364 10.5671 10.5671 10.6138 10.6138 k = 0.2308 0.1635 1.0749 ( 3522 PWs) bands (ev): -33.2210 -33.2210 -14.5115 -14.5115 -14.1393 -14.1393 -14.1323 -14.1323 0.2033 0.2033 0.2549 0.2549 0.3353 0.3353 0.4209 0.4209 0.6267 0.6267 0.7144 0.7144 0.7637 0.7637 0.8232 0.8232 0.8550 0.8550 0.9869 0.9869 2.5533 2.5533 3.0905 3.0905 3.5333 3.5333 3.7139 3.7139 5.6531 5.6531 6.4003 6.4003 6.4768 6.4768 8.3952 8.3952 10.5941 10.5941 10.6212 10.6212 k = 0.2372 0.1507 1.0892 ( 3524 PWs) bands (ev): -33.2210 -33.2210 -14.5116 -14.5116 -14.1394 -14.1394 -14.1323 -14.1323 0.2041 0.2041 0.2549 0.2549 0.3356 0.3356 0.4206 0.4206 0.6270 0.6270 0.7149 0.7149 0.7639 0.7639 0.8235 0.8235 0.8552 0.8552 0.9873 0.9873 2.5888 2.5888 3.1842 3.1842 3.4916 3.4916 3.6105 3.6105 5.6631 5.6631 6.4187 6.4187 6.4537 6.4537 8.3648 8.3648 10.6143 10.6143 10.6269 10.6269 k = 0.2436 0.1378 1.1036 ( 3520 PWs) bands (ev): -33.2210 -33.2210 -14.5117 -14.5117 -14.1395 -14.1395 -14.1324 -14.1324 0.2047 0.2047 0.2549 0.2549 0.3357 0.3357 0.4204 0.4204 0.6272 0.6272 0.7152 0.7152 0.7640 0.7640 0.8237 0.8237 0.8553 0.8553 0.9875 0.9875 2.6119 2.6119 3.2749 3.2749 3.4645 3.4645 3.5139 3.5139 5.6697 5.6697 6.4300 6.4300 6.4395 6.4395 8.3461 8.3461 10.6267 10.6267 10.6306 10.6306 k = 0.2500 0.1250 1.1179 ( 3524 PWs) bands (ev): -33.2210 -33.2210 -14.5117 -14.5117 -14.1396 -14.1396 -14.1324 -14.1324 0.2048 0.2048 0.2549 0.2549 0.3358 0.3358 0.4204 0.4204 0.6273 0.6273 0.7152 0.7152 0.7641 0.7641 0.8237 0.8237 0.8553 0.8553 0.9875 0.9875 2.6200 2.6200 3.3312 3.3312 3.4532 3.4532 3.4576 3.4576 5.6720 5.6720 6.4328 6.4328 6.4358 6.4358 8.3398 8.3398 10.6305 10.6305 10.6322 10.6322 k = 0.2500 0.1250 1.1179 ( 3524 PWs) bands (ev): -33.2210 -33.2210 -14.5117 -14.5117 -14.1396 -14.1396 -14.1324 -14.1324 0.2048 0.2048 0.2549 0.2549 0.3358 0.3358 0.4204 0.4204 0.6273 0.6273 0.7152 0.7152 0.7641 0.7641 0.8237 0.8237 0.8553 0.8553 0.9875 0.9875 2.6200 2.6200 3.3312 3.3312 3.4532 3.4532 3.4576 3.4576 5.6720 5.6720 6.4328 6.4328 6.4358 6.4358 8.3398 8.3398 10.6305 10.6305 10.6322 10.6322 k = 0.2656 0.1328 1.1092 ( 3518 PWs) bands (ev): -33.2210 -33.2210 -14.5117 -14.5117 -14.1395 -14.1395 -14.1324 -14.1324 0.2048 0.2048 0.2545 0.2545 0.3363 0.3363 0.4204 0.4204 0.6273 0.6273 0.7145 0.7145 0.7642 0.7642 0.8242 0.8242 0.8553 0.8553 0.9875 0.9875 2.6185 2.6185 3.3180 3.3180 3.4402 3.4402 3.4862 3.4862 5.6702 5.6702 6.4031 6.4031 6.4660 6.4660 8.3455 8.3455 10.5845 10.5845 10.6770 10.6770 k = 0.2812 0.1406 1.1004 ( 3518 PWs) bands (ev): -33.2210 -33.2210 -14.5117 -14.5117 -14.1395 -14.1395 -14.1324 -14.1324 0.2047 0.2047 0.2536 0.2536 0.3377 0.3377 0.4204 0.4204 0.6273 0.6273 0.7122 0.7122 0.7648 0.7648 0.8256 0.8256 0.8553 0.8553 0.9874 0.9874 2.6148 2.6148 3.2882 3.2882 3.4267 3.4267 3.5363 3.5363 5.6641 5.6641 6.3727 6.3727 6.4991 6.4991 8.3620 8.3620 10.5386 10.5386 10.7198 10.7198 k = 0.2969 0.1485 1.0917 ( 3518 PWs) bands (ev): -33.2210 -33.2210 -14.5117 -14.5117 -14.1395 -14.1395 -14.1323 -14.1323 0.2045 0.2045 0.2524 0.2524 0.3399 0.3399 0.4203 0.4203 0.6272 0.6272 0.7085 0.7085 0.7655 0.7655 0.8279 0.8279 0.8552 0.8552 0.9873 0.9873 2.6098 2.6098 3.2512 3.2512 3.4142 3.4142 3.5962 3.5962 5.6531 5.6531 6.3452 6.3452 6.5323 6.5323 8.3886 8.3886 10.4933 10.4933 10.7602 10.7602 k = 0.3125 0.1563 1.0829 ( 3520 PWs) bands (ev): -33.2210 -33.2210 -14.5116 -14.5116 -14.1395 -14.1395 -14.1323 -14.1323 0.2042 0.2042 0.2509 0.2509 0.3426 0.3426 0.4201 0.4201 0.6270 0.6270 0.7038 0.7038 0.7663 0.7663 0.8307 0.8307 0.8552 0.8552 0.9872 0.9872 2.6041 2.6041 3.2103 3.2103 3.4027 3.4027 3.6618 3.6618 5.6369 5.6369 6.3218 6.3218 6.5654 6.5654 8.4246 8.4246 10.4489 10.4489 10.7530 10.7530 k = 0.3281 0.1641 1.0742 ( 3518 PWs) bands (ev): -33.2210 -33.2210 -14.5116 -14.5116 -14.1394 -14.1394 -14.1323 -14.1323 0.2040 0.2040 0.2492 0.2492 0.3459 0.3459 0.4198 0.4198 0.6268 0.6268 0.6983 0.6983 0.7671 0.7671 0.8340 0.8340 0.8553 0.8553 0.9871 0.9871 2.5982 2.5982 3.1668 3.1668 3.3923 3.3923 3.7312 3.7312 5.6154 5.6154 6.3035 6.3035 6.5982 6.5982 8.4688 8.4688 10.4058 10.4058 10.6772 10.6772 k = 0.3438 0.1719 1.0655 ( 3518 PWs) bands (ev): -33.2210 -33.2210 -14.5116 -14.5116 -14.1393 -14.1393 -14.1323 -14.1323 0.2038 0.2038 0.2474 0.2474 0.3496 0.3496 0.4195 0.4195 0.6265 0.6265 0.6925 0.6925 0.7678 0.7678 0.8372 0.8372 0.8556 0.8556 0.9869 0.9869 2.5927 2.5927 3.1211 3.1211 3.3833 3.3833 3.8033 3.8033 5.5887 5.5887 6.2908 6.2908 6.6303 6.6303 8.5202 8.5202 10.3645 10.3645 10.5911 10.5911 k = 0.3594 0.1797 1.0567 ( 3520 PWs) bands (ev): -33.2210 -33.2210 -14.5115 -14.5115 -14.1393 -14.1393 -14.1323 -14.1323 0.2037 0.2037 0.2456 0.2456 0.3535 0.3535 0.4189 0.4189 0.6260 0.6260 0.6864 0.6864 0.7685 0.7685 0.8402 0.8402 0.8562 0.8562 0.9867 0.9867 2.5878 2.5878 3.0735 3.0735 3.3756 3.3756 3.8773 3.8773 5.5577 5.5577 6.2838 6.2838 6.6613 6.6613 8.5777 8.5777 10.3253 10.3253 10.4991 10.4991 k = 0.3750 0.1875 1.0480 ( 3512 PWs) bands (ev): -33.2210 -33.2210 -14.5115 -14.5115 -14.1392 -14.1392 -14.1323 -14.1323 0.2036 0.2036 0.2439 0.2439 0.3576 0.3576 0.4183 0.4183 0.6255 0.6255 0.6805 0.6805 0.7691 0.7691 0.8425 0.8425 0.8573 0.8573 0.9865 0.9865 2.5838 2.5838 3.0242 3.0242 3.3694 3.3694 3.9526 3.9526 5.5234 5.5234 6.2824 6.2824 6.6911 6.6911 8.6400 8.6400 10.2886 10.2886 10.4041 10.4041 k = 0.3906 0.1953 1.0393 ( 3513 PWs) bands (ev): -33.2211 -33.2211 -14.5114 -14.5114 -14.1391 -14.1391 -14.1323 -14.1323 0.2035 0.2035 0.2423 0.2423 0.3618 0.3618 0.4174 0.4174 0.6247 0.6247 0.6748 0.6748 0.7696 0.7696 0.8441 0.8441 0.8590 0.8590 0.9863 0.9863 2.5808 2.5808 2.9732 2.9732 3.3647 3.3647 4.0287 4.0287 5.4867 5.4867 6.2862 6.2862 6.7193 6.7193 8.7057 8.7057 10.2546 10.2546 10.3092 10.3092 k = 0.4062 0.2032 1.0305 ( 3511 PWs) bands (ev): -33.2211 -33.2211 -14.5113 -14.5113 -14.1389 -14.1389 -14.1322 -14.1322 0.2034 0.2034 0.2409 0.2409 0.3660 0.3660 0.4163 0.4163 0.6237 0.6237 0.6697 0.6697 0.7700 0.7700 0.8449 0.8449 0.8611 0.8611 0.9861 0.9861 2.5790 2.5790 2.9207 2.9207 3.3617 3.3617 4.1052 4.1052 5.4488 5.4488 6.2946 6.2946 6.7457 6.7457 8.7729 8.7729 10.2116 10.2116 10.2290 10.2290 k = 0.4219 0.2110 1.0218 ( 3511 PWs) bands (ev): -33.2211 -33.2211 -14.5113 -14.5113 -14.1388 -14.1388 -14.1322 -14.1322 0.2034 0.2034 0.2398 0.2398 0.3700 0.3700 0.4149 0.4149 0.6224 0.6224 0.6651 0.6651 0.7704 0.7704 0.8452 0.8452 0.8632 0.8632 0.9859 0.9859 2.5784 2.5784 2.8668 2.8668 3.3604 3.3604 4.1817 4.1817 5.4107 5.4107 6.3072 6.3072 6.7699 6.7699 8.8395 8.8395 10.1267 10.1267 10.1996 10.1996 k = 0.4375 0.2188 1.0131 ( 3515 PWs) bands (ev): -33.2211 -33.2211 -14.5112 -14.5112 -14.1387 -14.1387 -14.1322 -14.1322 0.2034 0.2034 0.2389 0.2389 0.3737 0.3737 0.4135 0.4135 0.6209 0.6209 0.6614 0.6614 0.7706 0.7706 0.8452 0.8452 0.8652 0.8652 0.9856 0.9856 2.5792 2.5792 2.8114 2.8114 3.3608 3.3608 4.2577 4.2577 5.3734 5.3734 6.3234 6.3234 6.7917 6.7917 8.9028 8.9028 10.0479 10.0479 10.1769 10.1769 k = 0.4531 0.2266 1.0043 ( 3518 PWs) bands (ev): -33.2211 -33.2211 -14.5111 -14.5111 -14.1385 -14.1385 -14.1322 -14.1322 0.2034 0.2034 0.2383 0.2383 0.3770 0.3770 0.4119 0.4119 0.6190 0.6190 0.6586 0.6586 0.7707 0.7707 0.8451 0.8451 0.8668 0.8668 0.9854 0.9854 2.5814 2.5814 2.7549 2.7549 3.3630 3.3630 4.3328 4.3328 5.3376 5.3376 6.3428 6.3428 6.8108 6.8108 8.9589 8.9589 9.9816 9.9816 10.1587 10.1587 k = 0.4688 0.2344 0.9956 ( 3517 PWs) bands (ev): -33.2211 -33.2211 -14.5110 -14.5110 -14.1384 -14.1384 -14.1322 -14.1322 0.2035 0.2035 0.2380 0.2380 0.3794 0.3794 0.4105 0.4105 0.6169 0.6169 0.6567 0.6567 0.7707 0.7707 0.8449 0.8449 0.8679 0.8679 0.9851 0.9851 2.5847 2.5847 2.6974 2.6974 3.3670 3.3670 4.4067 4.4067 5.3038 5.3038 6.3651 6.3651 6.8271 6.8271 9.0034 9.0034 9.9330 9.9330 10.1452 10.1452 k = 0.4844 0.2422 0.9868 ( 3515 PWs) bands (ev): -33.2212 -33.2212 -14.5109 -14.5109 -14.1382 -14.1382 -14.1322 -14.1322 0.2035 0.2035 0.2381 0.2381 0.3808 0.3808 0.4096 0.4096 0.6148 0.6148 0.6557 0.6557 0.7705 0.7705 0.8446 0.8446 0.8685 0.8685 0.9849 0.9849 2.5882 2.5882 2.6402 2.6402 3.3728 3.3728 4.4789 4.4789 5.2727 5.2727 6.3898 6.3898 6.8405 6.8405 9.0316 9.0316 9.9071 9.9071 10.1365 10.1365 k = 0.5000 0.2500 0.9781 ( 3516 PWs) bands (ev): -33.2212 -33.2212 -14.5108 -14.5108 -14.1380 -14.1380 -14.1321 -14.1321 0.2036 0.2036 0.2384 0.2384 0.3807 0.3807 0.4094 0.4094 0.6127 0.6127 0.6554 0.6554 0.7703 0.7703 0.8443 0.8443 0.8686 0.8686 0.9847 0.9847 2.5700 2.5700 2.6052 2.6052 3.3805 3.3805 4.5490 4.5490 5.2447 5.2447 6.4165 6.4165 6.8507 6.8507 9.0406 9.0406 9.9069 9.9069 10.1327 10.1327 k = 0.5000 0.2500 0.9781 ( 3516 PWs) bands (ev): -33.2212 -33.2212 -14.5108 -14.5108 -14.1380 -14.1380 -14.1321 -14.1321 0.2036 0.2036 0.2384 0.2384 0.3807 0.3807 0.4094 0.4094 0.6127 0.6127 0.6554 0.6554 0.7703 0.7703 0.8443 0.8443 0.8686 0.8686 0.9847 0.9847 2.5700 2.5700 2.6052 2.6052 3.3805 3.3805 4.5490 4.5490 5.2447 5.2447 6.4165 6.4165 6.8507 6.8507 9.0406 9.0406 9.9069 9.9069 10.1327 10.1327 k = 0.5000 0.2500 0.9577 ( 3514 PWs) bands (ev): -33.2212 -33.2212 -14.5105 -14.5105 -14.1375 -14.1375 -14.1321 -14.1321 0.2037 0.2037 0.2396 0.2396 0.3783 0.3783 0.4100 0.4100 0.6077 0.6077 0.6557 0.6557 0.7695 0.7695 0.8436 0.8436 0.8680 0.8680 0.9841 0.9841 2.4523 2.4523 2.6009 2.6009 3.4020 3.4020 4.7111 4.7111 5.1833 5.1833 6.4816 6.4816 6.8724 6.8724 9.0393 9.0393 9.9373 9.9373 10.1297 10.1297 k = 0.5000 0.2500 0.9374 ( 3518 PWs) bands (ev): -33.2213 -33.2213 -14.5103 -14.5103 -14.1370 -14.1370 -14.1320 -14.1320 0.2038 0.2038 0.2409 0.2409 0.3757 0.3757 0.4105 0.4105 0.6019 0.6019 0.6559 0.6559 0.7686 0.7686 0.8428 0.8428 0.8674 0.8674 0.9834 0.9834 2.3366 2.3366 2.5970 2.5970 3.4264 3.4264 4.8758 4.8758 5.1228 5.1228 6.5481 6.5481 6.8970 6.8970 9.0381 9.0381 9.9675 9.9675 10.1264 10.1264 k = 0.5000 0.2500 0.9170 ( 3520 PWs) bands (ev): -33.2214 -33.2214 -14.5099 -14.5099 -14.1364 -14.1364 -14.1319 -14.1319 0.2039 0.2039 0.2424 0.2424 0.3728 0.3728 0.4108 0.4108 0.5954 0.5954 0.6559 0.6559 0.7676 0.7676 0.8419 0.8419 0.8667 0.8667 0.9826 0.9826 2.2243 2.2243 2.5920 2.5920 3.4536 3.4536 5.0403 5.0403 5.0669 5.0669 6.6158 6.6158 6.9246 6.9246 9.0370 9.0370 9.9959 9.9959 10.1230 10.1230 k = 0.5000 0.2500 0.8966 ( 3524 PWs) bands (ev): -33.2214 -33.2214 -14.5096 -14.5096 -14.1357 -14.1357 -14.1318 -14.1318 0.2038 0.2038 0.2440 0.2440 0.3695 0.3695 0.4110 0.4110 0.5880 0.5880 0.6560 0.6560 0.7665 0.7665 0.8409 0.8409 0.8659 0.8659 0.9818 0.9818 2.1158 2.1158 2.5855 2.5855 3.4837 3.4837 5.0070 5.0070 5.2137 5.2137 6.6844 6.6844 6.9550 6.9550 9.0361 9.0361 10.0211 10.0211 10.1194 10.1194 k = 0.5000 0.2500 0.8762 ( 3518 PWs) bands (ev): -33.2215 -33.2215 -14.5092 -14.5092 -14.1350 -14.1350 -14.1317 -14.1317 0.2036 0.2036 0.2457 0.2457 0.3659 0.3659 0.4111 0.4111 0.5798 0.5798 0.6560 0.6560 0.7654 0.7654 0.8400 0.8400 0.8651 0.8651 0.9809 0.9809 2.0114 2.0114 2.5772 2.5772 3.5167 3.5167 4.9542 4.9542 5.3858 5.3858 6.7538 6.7538 6.9883 6.9883 9.0356 9.0356 10.0416 10.0416 10.1158 10.1158 k = 0.5000 0.2500 0.8558 ( 3506 PWs) bands (ev): -33.2216 -33.2216 -14.5087 -14.5087 -14.1342 -14.1342 -14.1315 -14.1315 0.2033 0.2033 0.2476 0.2476 0.3618 0.3618 0.4109 0.4109 0.5707 0.5707 0.6559 0.6559 0.7643 0.7643 0.8391 0.8391 0.8643 0.8643 0.9800 0.9800 1.9112 1.9112 2.5667 2.5667 3.5524 3.5524 4.9054 4.9054 5.5602 5.5602 6.8238 6.8238 7.0244 7.0244 9.0355 9.0355 10.0562 10.0562 10.1122 10.1122 k = 0.5000 0.2500 0.8355 ( 3496 PWs) bands (ev): -33.2217 -33.2217 -14.5082 -14.5082 -14.1333 -14.1333 -14.1314 -14.1314 0.2027 0.2027 0.2495 0.2495 0.3571 0.3571 0.4105 0.4105 0.5606 0.5606 0.6558 0.6558 0.7631 0.7631 0.8381 0.8381 0.8634 0.8634 0.9790 0.9790 1.8156 1.8156 2.5539 2.5539 3.5910 3.5910 4.8611 4.8611 5.7368 5.7368 6.8945 6.8945 7.0635 7.0635 9.0360 9.0360 10.0642 10.0642 10.1087 10.1087 k = 0.5000 0.2500 0.8151 ( 3500 PWs) bands (ev): -33.2218 -33.2218 -14.5078 -14.5078 -14.1325 -14.1325 -14.1312 -14.1312 0.2018 0.2018 0.2515 0.2515 0.3516 0.3516 0.4097 0.4097 0.5497 0.5497 0.6556 0.6556 0.7618 0.7618 0.8370 0.8370 0.8625 0.8625 0.9779 0.9779 1.7248 1.7248 2.5385 2.5385 3.6323 3.6323 4.8220 4.8220 5.9155 5.9155 6.9657 6.9657 7.1054 7.1054 9.0371 9.0371 10.0649 10.0649 10.1052 10.1052 k = 0.5000 0.2500 0.7947 ( 3508 PWs) bands (ev): -33.2219 -33.2219 -14.5073 -14.5073 -14.1317 -14.1317 -14.1310 -14.1310 0.2003 0.2003 0.2536 0.2536 0.3450 0.3450 0.4086 0.4086 0.5379 0.5379 0.6554 0.6554 0.7605 0.7605 0.8360 0.8360 0.8615 0.8615 0.9767 0.9767 1.6392 1.6392 2.5201 2.5201 3.6764 3.6764 4.7886 4.7886 6.0963 6.0963 7.0371 7.0371 7.1501 7.1501 9.0390 9.0390 10.0585 10.0585 10.1018 10.1018 k = 0.5000 0.2500 0.7743 ( 3508 PWs) bands (ev): -33.2220 -33.2220 -14.5067 -14.5067 -14.1312 -14.1312 -14.1303 -14.1303 0.1983 0.1983 0.2558 0.2558 0.3372 0.3372 0.4071 0.4071 0.5255 0.5255 0.6552 0.6552 0.7591 0.7591 0.8350 0.8350 0.8604 0.8604 0.9756 0.9756 1.5590 1.5590 2.4987 2.4987 3.7232 3.7232 4.7613 4.7613 6.2789 6.2789 7.1087 7.1087 7.1979 7.1979 9.0419 9.0419 10.0454 10.0454 10.0985 10.0985 k = 0.5000 0.2500 0.7540 ( 3512 PWs) bands (ev): -33.2221 -33.2221 -14.5062 -14.5062 -14.1310 -14.1310 -14.1294 -14.1294 0.1952 0.1952 0.2580 0.2580 0.3279 0.3279 0.4053 0.4053 0.5130 0.5130 0.6549 0.6549 0.7578 0.7578 0.8339 0.8339 0.8593 0.8593 0.9743 0.9743 1.4845 1.4845 2.4741 2.4741 3.7727 3.7727 4.7405 4.7405 6.4633 6.4633 7.1802 7.1802 7.2487 7.2487 9.0458 9.0458 10.0264 10.0264 10.0953 10.0953 k = 0.5000 0.2500 0.7336 ( 3512 PWs) bands (ev): -33.2222 -33.2222 -14.5056 -14.5056 -14.1308 -14.1308 -14.1284 -14.1284 0.1906 0.1906 0.2601 0.2601 0.3170 0.3170 0.4031 0.4031 0.5007 0.5007 0.6546 0.6546 0.7565 0.7565 0.8330 0.8330 0.8582 0.8582 0.9731 0.9731 1.4160 1.4160 2.4463 2.4463 3.8250 3.8250 4.7265 4.7265 6.6492 6.6492 7.2509 7.2509 7.3028 7.3028 9.0509 9.0509 10.0024 10.0024 10.0922 10.0922 k = 0.5000 0.2500 0.7132 ( 3516 PWs) bands (ev): -33.2224 -33.2224 -14.5051 -14.5051 -14.1306 -14.1306 -14.1273 -14.1273 0.1836 0.1836 0.2622 0.2622 0.3046 0.3046 0.4006 0.4006 0.4891 0.4891 0.6542 0.6542 0.7551 0.7551 0.8320 0.8320 0.8569 0.8569 0.9718 0.9718 1.3535 1.3535 2.4152 2.4152 3.8799 3.8799 4.7194 4.7194 6.8366 6.8366 7.3203 7.3203 7.3606 7.3606 9.0575 9.0575 9.9748 9.9748 10.0893 10.0893 k = 0.5000 0.2500 0.6928 ( 3516 PWs) bands (ev): -33.2225 -33.2225 -14.5045 -14.5045 -14.1305 -14.1305 -14.1262 -14.1262 0.1730 0.1730 0.2640 0.2640 0.2919 0.2919 0.3978 0.3978 0.4786 0.4786 0.6539 0.6539 0.7538 0.7538 0.8312 0.8312 0.8555 0.8555 0.9705 0.9705 1.2973 1.2973 2.3810 2.3810 3.9375 3.9375 4.7192 4.7192 7.0250 7.0250 7.3879 7.3879 7.4223 7.4223 9.0657 9.0657 9.9447 9.9447 10.0864 10.0864 k = 0.5000 0.2500 0.6724 ( 3508 PWs) bands (ev): -33.2226 -33.2226 -14.5038 -14.5038 -14.1302 -14.1302 -14.1250 -14.1250 0.1571 0.1571 0.2647 0.2647 0.2809 0.2809 0.3950 0.3950 0.4695 0.4695 0.6536 0.6536 0.7526 0.7526 0.8304 0.8304 0.8541 0.8541 0.9691 0.9691 1.2471 1.2471 2.3439 2.3439 3.9978 3.9978 4.7259 4.7259 7.2141 7.2141 7.4541 7.4541 7.4870 7.4870 9.0758 9.0758 9.9137 9.9137 10.0835 10.0835 k = 0.5000 0.2500 0.6521 ( 3508 PWs) bands (ev): -33.2228 -33.2228 -14.5032 -14.5032 -14.1301 -14.1301 -14.1238 -14.1238 0.1348 0.1348 0.2618 0.2618 0.2755 0.2755 0.3921 0.3921 0.4617 0.4617 0.6532 0.6532 0.7513 0.7513 0.8296 0.8296 0.8526 0.8526 0.9678 0.9678 1.2028 1.2028 2.3041 2.3041 4.0607 4.0607 4.7395 4.7395 7.4024 7.4024 7.5210 7.5210 7.5532 7.5532 9.0882 9.0882 9.8830 9.8830 10.0805 10.0805 k = 0.5000 0.2500 0.6317 ( 3516 PWs) bands (ev): -33.2229 -33.2229 -14.5026 -14.5026 -14.1299 -14.1299 -14.1226 -14.1226 0.1056 0.1056 0.2560 0.2560 0.2756 0.2756 0.3892 0.3892 0.4551 0.4551 0.6529 0.6529 0.7501 0.7501 0.8288 0.8288 0.8510 0.8510 0.9664 0.9664 1.1640 1.1640 2.2618 2.2618 4.1262 4.1262 4.7598 4.7598 7.5680 7.5680 7.6107 7.6107 7.6193 7.6193 9.1033 9.1033 9.8541 9.8541 10.0773 10.0773 k = 0.5000 0.2500 0.6113 ( 3510 PWs) bands (ev): -33.2230 -33.2230 -14.5019 -14.5019 -14.1297 -14.1297 -14.1213 -14.1213 0.0706 0.0706 0.2510 0.2510 0.2772 0.2772 0.3866 0.3866 0.4495 0.4495 0.6526 0.6526 0.7489 0.7489 0.8282 0.8282 0.8493 0.8493 0.9650 0.9650 1.1304 1.1304 2.2175 2.2175 4.1942 4.1942 4.7865 4.7865 7.6450 7.6450 7.6847 7.6847 7.7885 7.7885 9.1219 9.1219 9.8283 9.8283 10.0736 10.0736 k = 0.5000 0.2500 0.5909 ( 3514 PWs) bands (ev): -33.2232 -33.2232 -14.5013 -14.5013 -14.1295 -14.1295 -14.1200 -14.1200 0.0309 0.0309 0.2473 0.2473 0.2793 0.2793 0.3840 0.3840 0.4447 0.4447 0.6522 0.6522 0.7478 0.7478 0.8275 0.8275 0.8476 0.8476 0.9636 0.9636 1.1015 1.1015 2.1715 2.1715 4.2649 4.2649 4.8194 4.8194 7.7103 7.7103 7.7502 7.7502 7.9748 7.9748 9.1450 9.1450 9.8069 9.8069 10.0692 10.0692 k = 0.5000 0.2500 0.5706 ( 3516 PWs) bands (ev): -33.2233 -33.2233 -14.5006 -14.5006 -14.1292 -14.1292 -14.1188 -14.1188 -0.0123 -0.0123 0.2448 0.2448 0.2815 0.2815 0.3817 0.3817 0.4404 0.4404 0.6519 0.6519 0.7468 0.7468 0.8270 0.8270 0.8457 0.8457 0.9622 0.9622 1.0767 1.0767 2.1240 2.1240 4.3381 4.3381 4.8583 4.8583 7.7706 7.7706 7.8175 7.8175 8.1584 8.1584 9.1741 9.1741 9.7910 9.7910 10.0638 10.0638 k = 0.5000 0.2500 0.5502 ( 3516 PWs) bands (ev): -33.2234 -33.2234 -14.5000 -14.5000 -14.1290 -14.1290 -14.1175 -14.1175 -0.0579 -0.0579 0.2431 0.2431 0.2838 0.2838 0.3795 0.3795 0.4366 0.4366 0.6516 0.6516 0.7457 0.7457 0.8265 0.8265 0.8437 0.8437 0.9607 0.9607 1.0555 1.0555 2.0755 2.0755 4.4138 4.4138 4.9029 4.9029 7.8239 7.8239 7.8885 7.8885 8.3361 8.3361 9.2117 9.2117 9.7818 9.7818 10.0570 10.0570 k = 0.5000 0.2500 0.5298 ( 3524 PWs) bands (ev): -33.2236 -33.2236 -14.4993 -14.4993 -14.1288 -14.1288 -14.1162 -14.1162 -0.1050 -0.1050 0.2420 0.2420 0.2861 0.2861 0.3775 0.3775 0.4330 0.4330 0.6512 0.6512 0.7448 0.7448 0.8261 0.8261 0.8416 0.8416 0.9593 0.9593 1.0375 1.0375 2.0264 2.0264 4.4920 4.4920 4.9528 4.9528 7.8694 7.8694 7.9631 7.9631 8.5036 8.5036 9.2617 9.2617 9.7802 9.7802 10.0483 10.0483 k = 0.5000 0.2500 0.5094 ( 3524 PWs) bands (ev): -33.2237 -33.2237 -14.4987 -14.4987 -14.1286 -14.1286 -14.1149 -14.1149 -0.1529 -0.1529 0.2414 0.2414 0.2883 0.2883 0.3757 0.3757 0.4297 0.4297 0.6509 0.6509 0.7438 0.7438 0.8257 0.8257 0.8395 0.8395 0.9579 0.9579 1.0222 1.0222 1.9768 1.9768 4.5726 4.5726 5.0078 5.0078 7.9072 7.9072 8.0407 8.0407 8.6550 8.6550 9.3297 9.3297 9.7869 9.7869 10.0370 10.0370 k = 0.5000 0.2500 0.4891 ( 3530 PWs) bands (ev): -33.2239 -33.2239 -14.4980 -14.4980 -14.1284 -14.1284 -14.1137 -14.1137 -0.2010 -0.2010 0.2410 0.2410 0.2905 0.2905 0.3741 0.3741 0.4265 0.4265 0.6507 0.6507 0.7429 0.7429 0.8255 0.8255 0.8374 0.8374 0.9565 0.9565 1.0093 1.0093 1.9273 1.9273 4.6558 4.6558 5.0677 5.0677 7.9372 7.9372 8.1209 8.1209 8.7840 8.7840 9.4217 9.4217 9.8019 9.8019 10.0224 10.0224 k = 0.5000 0.2500 0.4687 ( 3550 PWs) bands (ev): -33.2240 -33.2240 -14.4974 -14.4974 -14.1282 -14.1282 -14.1124 -14.1124 -0.2489 -0.2489 0.2409 0.2409 0.2926 0.2926 0.3726 0.3726 0.4234 0.4234 0.6504 0.6504 0.7420 0.7420 0.8252 0.8252 0.8351 0.8351 0.9550 0.9550 0.9983 0.9983 1.8779 1.8779 4.7413 4.7413 5.1321 5.1321 7.9595 7.9595 8.2034 8.2034 8.8871 8.8871 9.5408 9.5408 9.8252 9.8252 10.0035 10.0035 k = 0.5000 0.2500 0.4483 ( 3546 PWs) bands (ev): -33.2241 -33.2241 -14.4968 -14.4968 -14.1280 -14.1280 -14.1111 -14.1111 -0.2962 -0.2962 0.2410 0.2410 0.2946 0.2946 0.3713 0.3713 0.4205 0.4205 0.6501 0.6501 0.7412 0.7412 0.8251 0.8251 0.8329 0.8329 0.9536 0.9536 0.9890 0.9890 1.8291 1.8291 4.8292 4.8292 5.2008 5.2008 7.9745 7.9745 8.2879 8.2879 8.9666 8.9666 9.6835 9.6835 9.8560 9.8560 9.9791 9.9791 k = 0.5000 0.2500 0.4279 ( 3540 PWs) bands (ev): -33.2243 -33.2243 -14.4962 -14.4962 -14.1277 -14.1277 -14.1099 -14.1099 -0.3425 -0.3425 0.2412 0.2412 0.2966 0.2966 0.3702 0.3702 0.4177 0.4177 0.6500 0.6500 0.7405 0.7405 0.8251 0.8251 0.8307 0.8307 0.9522 0.9522 0.9813 0.9813 1.7810 1.7810 4.9194 4.9194 5.2735 5.2735 7.9825 7.9825 8.3744 8.3744 9.0291 9.0291 9.8426 9.8426 9.8928 9.8928 9.9479 9.9479 k = 0.5000 0.2500 0.4075 ( 3540 PWs) bands (ev): -33.2244 -33.2244 -14.4956 -14.4956 -14.1275 -14.1275 -14.1086 -14.1086 -0.3876 -0.3876 0.2416 0.2416 0.2985 0.2985 0.3692 0.3692 0.4149 0.4149 0.6498 0.6498 0.7398 0.7398 0.8250 0.8250 0.8286 0.8286 0.9509 0.9509 0.9747 0.9747 1.7340 1.7340 5.0120 5.0120 5.3501 5.3501 7.9843 7.9843 8.4625 8.4625 9.0807 9.0807 9.9080 9.9080 9.9336 9.9336 10.0105 10.0105 k = 0.5000 0.2500 0.3872 ( 3542 PWs) bands (ev): -33.2245 -33.2245 -14.4950 -14.4950 -14.1273 -14.1273 -14.1074 -14.1074 -0.4313 -0.4313 0.2421 0.2421 0.3002 0.3002 0.3683 0.3683 0.4122 0.4122 0.6496 0.6496 0.7391 0.7391 0.8251 0.8251 0.8265 0.8265 0.9495 0.9495 0.9691 0.9691 1.6881 1.6881 5.1068 5.1068 5.4301 5.4301 7.9807 7.9807 8.5523 8.5523 9.1258 9.1258 9.8588 9.8588 9.9752 9.9752 10.1795 10.1795 k = 0.5000 0.2500 0.3668 ( 3552 PWs) bands (ev): -33.2246 -33.2246 -14.4944 -14.4944 -14.1271 -14.1271 -14.1063 -14.1063 -0.4734 -0.4734 0.2426 0.2426 0.3019 0.3019 0.3676 0.3676 0.4095 0.4095 0.6494 0.6494 0.7384 0.7384 0.8244 0.8244 0.8253 0.8253 0.9482 0.9482 0.9644 0.9644 1.6436 1.6436 5.2038 5.2038 5.5134 5.5134 7.9725 7.9725 8.6435 8.6435 9.1674 9.1674 9.7983 9.7983 10.0139 10.0139 10.3429 10.3429 k = 0.5000 0.2500 0.3464 ( 3548 PWs) bands (ev): -33.2248 -33.2248 -14.4939 -14.4939 -14.1269 -14.1269 -14.1051 -14.1051 -0.5138 -0.5138 0.2432 0.2432 0.3035 0.3035 0.3670 0.3670 0.4069 0.4069 0.6494 0.6494 0.7377 0.7377 0.8225 0.8225 0.8254 0.8254 0.9469 0.9469 0.9605 0.9605 1.6007 1.6007 5.3030 5.3030 5.5997 5.5997 7.9606 7.9606 8.7359 8.7359 9.2073 9.2073 9.7260 9.7260 10.0446 10.0446 10.4923 10.4923 k = 0.5000 0.2500 0.3260 ( 3548 PWs) bands (ev): -33.2249 -33.2249 -14.4933 -14.4933 -14.1267 -14.1267 -14.1040 -14.1040 -0.5523 -0.5523 0.2439 0.2439 0.3050 0.3050 0.3665 0.3665 0.4044 0.4044 0.6493 0.6493 0.7371 0.7371 0.8206 0.8206 0.8256 0.8256 0.9457 0.9457 0.9572 0.9572 1.5595 1.5595 5.4042 5.4042 5.6887 5.6887 7.9459 7.9459 8.8293 8.8293 9.2466 9.2466 9.6417 9.6417 10.0611 10.0611 10.6163 10.6163 k = 0.5000 0.2500 0.3057 ( 3548 PWs) bands (ev): -33.2250 -33.2250 -14.4928 -14.4928 -14.1265 -14.1265 -14.1029 -14.1029 -0.5888 -0.5888 0.2446 0.2446 0.3065 0.3065 0.3662 0.3662 0.4019 0.4019 0.6492 0.6492 0.7365 0.7365 0.8188 0.8188 0.8258 0.8258 0.9444 0.9444 0.9544 0.9544 1.5201 1.5201 5.5074 5.5074 5.7802 5.7802 7.9292 7.9292 8.9235 8.9235 9.2859 9.2859 9.5461 9.5461 10.0570 10.0570 10.7033 10.7033 k = 0.5000 0.2500 0.2853 ( 3560 PWs) bands (ev): -33.2251 -33.2251 -14.4924 -14.4924 -14.1263 -14.1263 -14.1020 -14.1020 -0.6232 -0.6232 0.2452 0.2452 0.3078 0.3078 0.3659 0.3659 0.3994 0.3994 0.6491 0.6491 0.7359 0.7359 0.8172 0.8172 0.8261 0.8261 0.9433 0.9433 0.9521 0.9521 1.4827 1.4827 5.6125 5.6125 5.8738 5.8738 7.9110 7.9110 9.0181 9.0181 9.3257 9.3257 9.4405 9.4405 10.0278 10.0278 10.7474 10.7474 k = 0.5000 0.2500 0.2649 ( 3544 PWs) bands (ev): -33.2252 -33.2252 -14.4919 -14.4919 -14.1261 -14.1261 -14.1009 -14.1009 -0.6555 -0.6555 0.2460 0.2460 0.3090 0.3090 0.3659 0.3659 0.3971 0.3971 0.6492 0.6492 0.7353 0.7353 0.8156 0.8156 0.8264 0.8264 0.9422 0.9422 0.9501 0.9501 1.4474 1.4474 5.7193 5.7193 5.9690 5.9690 7.8921 7.8921 9.1128 9.1128 9.3257 9.3257 9.3672 9.3672 9.9727 9.9727 10.7535 10.7535 k = 0.5000 0.2500 0.2445 ( 3536 PWs) bands (ev): -33.2253 -33.2253 -14.4914 -14.4914 -14.1259 -14.1259 -14.1000 -14.1000 -0.6856 -0.6856 0.2467 0.2467 0.3102 0.3102 0.3659 0.3659 0.3949 0.3949 0.6493 0.6493 0.7348 0.7348 0.8142 0.8142 0.8267 0.8267 0.9412 0.9412 0.9485 0.9485 1.4144 1.4144 5.8277 5.8277 6.0656 6.0656 7.8729 7.8729 9.2026 9.2026 9.2099 9.2099 9.4088 9.4088 9.8949 9.8949 10.7325 10.7325 k = 0.5000 0.2500 0.2241 ( 3532 PWs) bands (ev): -33.2253 -33.2253 -14.4910 -14.4910 -14.1257 -14.1257 -14.0991 -14.0991 -0.7134 -0.7134 0.2473 0.2473 0.3113 0.3113 0.3661 0.3661 0.3928 0.3928 0.6493 0.6493 0.7343 0.7343 0.8129 0.8129 0.8270 0.8270 0.9404 0.9404 0.9470 0.9470 1.3836 1.3836 5.9375 5.9375 6.1629 6.1629 7.8539 7.8539 9.0797 9.0797 9.3008 9.3008 9.4520 9.4520 9.8001 9.8001 10.6941 10.6941 k = 0.5000 0.2500 0.2038 ( 3532 PWs) bands (ev): -33.2254 -33.2254 -14.4906 -14.4906 -14.1256 -14.1256 -14.0983 -14.0983 -0.7389 -0.7389 0.2480 0.2480 0.3123 0.3123 0.3663 0.3663 0.3907 0.3907 0.6494 0.6494 0.7338 0.7338 0.8117 0.8117 0.8273 0.8273 0.9396 0.9396 0.9458 0.9458 1.3552 1.3552 6.0482 6.0482 6.2603 6.2603 7.8354 7.8354 8.9510 8.9510 9.3924 9.3924 9.4967 9.4967 9.6946 9.6946 10.6450 10.6450 k = 0.5000 0.2500 0.1834 ( 3540 PWs) bands (ev): -33.2255 -33.2255 -14.4903 -14.4903 -14.1254 -14.1254 -14.0977 -14.0977 -0.7622 -0.7622 0.2486 0.2486 0.3131 0.3131 0.3665 0.3665 0.3888 0.3888 0.6494 0.6494 0.7333 0.7333 0.8106 0.8106 0.8275 0.8275 0.9389 0.9389 0.9446 0.9446 1.3293 1.3293 6.1597 6.1597 6.3570 6.3570 7.8177 7.8177 8.8207 8.8207 9.4796 9.4796 9.5424 9.5424 9.5860 9.5860 10.5894 10.5894 k = 0.5000 0.2500 0.1630 ( 3548 PWs) bands (ev): -33.2256 -33.2256 -14.4900 -14.4900 -14.1253 -14.1253 -14.0970 -14.0970 -0.7830 -0.7830 0.2491 0.2491 0.3139 0.3139 0.3669 0.3669 0.3869 0.3869 0.6495 0.6495 0.7329 0.7329 0.8096 0.8096 0.8278 0.8278 0.9383 0.9383 0.9437 0.9437 1.3059 1.3059 6.2713 6.2713 6.4521 6.4521 7.8012 7.8012 8.6902 8.6902 9.4641 9.4641 9.5691 9.5691 9.5959 9.5959 10.5299 10.5299 k = 0.5000 0.2500 0.1426 ( 3548 PWs) bands (ev): -33.2256 -33.2256 -14.4898 -14.4898 -14.1252 -14.1252 -14.0964 -14.0964 -0.8014 -0.8014 0.2496 0.2496 0.3146 0.3146 0.3673 0.3673 0.3851 0.3851 0.6496 0.6496 0.7325 0.7325 0.8087 0.8087 0.8280 0.8280 0.9379 0.9379 0.9428 0.9428 1.2851 1.2851 6.3822 6.3822 6.5444 6.5444 7.7860 7.7860 8.5612 8.5612 9.3548 9.3548 9.6325 9.6325 9.6623 9.6623 10.4681 10.4681 k = 0.5000 0.2500 0.1223 ( 3552 PWs) bands (ev): -33.2257 -33.2257 -14.4896 -14.4896 -14.1251 -14.1251 -14.0959 -14.0959 -0.8174 -0.8174 0.2500 0.2500 0.3152 0.3152 0.3679 0.3679 0.3835 0.3835 0.6496 0.6496 0.7321 0.7321 0.8079 0.8079 0.8282 0.8282 0.9375 0.9375 0.9421 0.9421 1.2670 1.2670 6.4914 6.4914 6.6323 6.6323 7.7723 7.7723 8.4353 8.4353 9.2488 9.2488 9.6856 9.6856 9.7369 9.7369 10.4051 10.4051 k = 0.5000 0.2500 0.1019 ( 3558 PWs) bands (ev): -33.2257 -33.2257 -14.4894 -14.4894 -14.1250 -14.1250 -14.0955 -14.0955 -0.8310 -0.8310 0.2504 0.2504 0.3157 0.3157 0.3684 0.3684 0.3819 0.3819 0.6497 0.6497 0.7318 0.7318 0.8073 0.8073 0.8284 0.8284 0.9373 0.9373 0.9415 0.9415 1.2516 1.2516 6.5971 6.5971 6.7140 6.7140 7.7602 7.7602 8.3147 8.3147 9.1506 9.1506 9.7381 9.7381 9.8067 9.8067 10.3417 10.3417 k = 0.5000 0.2500 0.0815 ( 3558 PWs) bands (ev): -33.2258 -33.2258 -14.4892 -14.4892 -14.1250 -14.1250 -14.0952 -14.0952 -0.8422 -0.8422 0.2507 0.2507 0.3161 0.3161 0.3690 0.3690 0.3806 0.3806 0.6497 0.6497 0.7315 0.7315 0.8068 0.8068 0.8286 0.8286 0.9371 0.9371 0.9409 0.9409 1.2390 1.2390 6.6966 6.6966 6.7871 6.7871 7.7499 7.7499 8.2022 8.2022 9.0636 9.0636 9.7914 9.7914 9.8683 9.8683 10.2786 10.2786 k = 0.5000 0.2500 0.0611 ( 3550 PWs) bands (ev): -33.2258 -33.2258 -14.4891 -14.4891 -14.1249 -14.1249 -14.0949 -14.0949 -0.8508 -0.8508 0.2510 0.2510 0.3165 0.3165 0.3697 0.3697 0.3794 0.3794 0.6498 0.6498 0.7313 0.7313 0.8064 0.8064 0.8287 0.8287 0.9370 0.9370 0.9406 0.9406 1.2291 1.2291 6.7856 6.7856 6.8493 6.8493 7.7416 7.7416 8.1023 8.1023 8.9910 8.9910 9.8454 9.8454 9.9197 9.9197 10.2162 10.2162 k = 0.5000 0.2500 0.0408 ( 3538 PWs) bands (ev): -33.2258 -33.2258 -14.4889 -14.4889 -14.1248 -14.1248 -14.0946 -14.0946 -0.8570 -0.8570 0.2512 0.2512 0.3168 0.3168 0.3703 0.3703 0.3784 0.3784 0.6499 0.6499 0.7312 0.7312 0.8062 0.8062 0.8288 0.8288 0.9370 0.9370 0.9403 0.9403 1.2220 1.2220 6.8576 6.8576 6.8982 6.8982 7.7354 7.7354 8.0210 8.0210 8.9360 8.9360 9.8990 9.8990 9.9591 9.9591 10.1555 10.1555 k = 0.5000 0.2500 0.0204 ( 3524 PWs) bands (ev): -33.2258 -33.2258 -14.4888 -14.4888 -14.1247 -14.1247 -14.0945 -14.0945 -0.8607 -0.8607 0.2513 0.2513 0.3170 0.3170 0.3708 0.3708 0.3778 0.3778 0.6500 0.6500 0.7311 0.7311 0.8060 0.8060 0.8289 0.8289 0.9370 0.9370 0.9401 0.9401 1.2177 1.2177 6.9032 6.9032 6.9321 6.9321 7.7316 7.7316 7.9665 7.9665 8.9017 8.9017 9.9472 9.9472 9.9880 9.9880 10.0986 10.0986 k = 0.5000 0.2500 0.0000 ( 3520 PWs) bands (ev): -33.2258 -33.2258 -14.4888 -14.4888 -14.1247 -14.1247 -14.0944 -14.0944 -0.8620 -0.8620 0.2514 0.2514 0.3171 0.3171 0.3709 0.3709 0.3776 0.3776 0.6500 0.6500 0.7311 0.7311 0.8060 0.8060 0.8289 0.8289 0.9370 0.9370 0.9400 0.9400 1.2163 1.2163 6.9179 6.9179 6.9453 6.9453 7.7303 7.7303 7.9472 7.9472 8.8900 8.8900 9.9685 9.9685 10.0088 10.0088 10.0635 10.0635 k = 0.0000 0.0000 1.1179 ( 3524 PWs) bands (ev): -33.2210 -33.2210 -14.5117 -14.5117 -14.1396 -14.1396 -14.1324 -14.1324 0.2032 0.2032 0.2361 0.2361 0.3877 0.3877 0.4054 0.4054 0.6276 0.6276 0.6533 0.6533 0.7729 0.7729 0.8464 0.8464 0.8719 0.8719 0.9873 0.9873 2.6076 2.6076 3.3125 3.3125 3.3730 3.3730 3.6125 3.6125 5.5439 5.5439 6.1143 6.1143 6.7827 6.7827 9.0453 9.0453 9.7851 9.7851 10.1453 10.1453 k = 0.0179 0.0089 1.1179 ( 3528 PWs) bands (ev): -33.2210 -33.2210 -14.5117 -14.5117 -14.1396 -14.1396 -14.1324 -14.1324 0.2032 0.2032 0.2363 0.2363 0.3864 0.3864 0.4061 0.4061 0.6275 0.6275 0.6539 0.6539 0.7728 0.7728 0.8464 0.8464 0.8715 0.8715 0.9873 0.9873 2.6077 2.6077 3.3134 3.3134 3.3725 3.3725 3.6114 3.6114 5.5454 5.5454 6.1162 6.1162 6.7804 6.7804 9.0272 9.0272 9.8068 9.8068 10.1485 10.1485 k = 0.0357 0.0179 1.1179 ( 3518 PWs) bands (ev): -33.2210 -33.2210 -14.5117 -14.5117 -14.1396 -14.1396 -14.1323 -14.1323 0.2033 0.2033 0.2369 0.2369 0.3833 0.3833 0.4080 0.4080 0.6274 0.6274 0.6560 0.6560 0.7726 0.7726 0.8465 0.8465 0.8703 0.8703 0.9874 0.9874 2.6081 2.6081 3.3159 3.3159 3.3710 3.3710 3.6083 3.6083 5.5499 5.5499 6.1221 6.1221 6.7734 6.7734 8.9789 8.9789 9.8662 9.8662 10.1581 10.1581 k = 0.0536 0.0268 1.1179 ( 3516 PWs) bands (ev): -33.2210 -33.2210 -14.5117 -14.5117 -14.1396 -14.1396 -14.1323 -14.1323 0.2034 0.2034 0.2379 0.2379 0.3790 0.3790 0.4102 0.4102 0.6272 0.6272 0.6592 0.6592 0.7723 0.7723 0.8465 0.8465 0.8685 0.8685 0.9874 0.9874 2.6089 2.6089 3.3201 3.3201 3.3687 3.3687 3.6031 3.6031 5.5572 5.5572 6.1319 6.1319 6.7619 6.7619 8.9116 8.9116 9.9517 9.9517 10.1740 10.1740 k = 0.0714 0.0357 1.1179 ( 3516 PWs) bands (ev): -33.2210 -33.2210 -14.5117 -14.5117 -14.1396 -14.1396 -14.1323 -14.1323 0.2035 0.2035 0.2391 0.2391 0.3741 0.3741 0.4124 0.4124 0.6270 0.6270 0.6634 0.6634 0.7719 0.7719 0.8464 0.8464 0.8661 0.8661 0.9874 0.9874 2.6098 2.6098 3.3259 3.3259 3.3656 3.3656 3.5959 3.5959 5.5669 5.5669 6.1454 6.1454 6.7460 6.7460 8.8354 8.8354 10.0531 10.0531 10.1959 10.1959 k = 0.0893 0.0447 1.1179 ( 3520 PWs) bands (ev): -33.2210 -33.2210 -14.5117 -14.5117 -14.1396 -14.1396 -14.1324 -14.1324 0.2036 0.2036 0.2407 0.2407 0.3689 0.3689 0.4142 0.4142 0.6269 0.6269 0.6685 0.6685 0.7713 0.7713 0.8460 0.8460 0.8634 0.8634 0.9875 0.9875 2.6110 2.6110 3.3331 3.3331 3.3620 3.3620 3.5870 3.5870 5.5787 5.5787 6.1625 6.1625 6.7262 6.7262 8.7567 8.7567 10.1631 10.1631 10.2238 10.2238 k = 0.1071 0.0536 1.1179 ( 3512 PWs) bands (ev): -33.2210 -33.2210 -14.5117 -14.5117 -14.1395 -14.1395 -14.1323 -14.1323 0.2038 0.2038 0.2426 0.2426 0.3636 0.3636 0.4159 0.4159 0.6268 0.6268 0.6744 0.6744 0.7707 0.7707 0.8451 0.8451 0.8606 0.8606 0.9876 0.9876 2.6123 2.6123 3.3411 3.3411 3.3587 3.3587 3.5763 3.5763 5.5919 5.5919 6.1829 6.1829 6.7027 6.7027 8.6796 8.6796 10.2532 10.2532 10.2812 10.2812 k = 0.1250 0.0625 1.1179 ( 3512 PWs) bands (ev): -33.2210 -33.2210 -14.5117 -14.5117 -14.1395 -14.1395 -14.1323 -14.1323 0.2040 0.2040 0.2446 0.2446 0.3582 0.3582 0.4171 0.4171 0.6268 0.6268 0.6807 0.6807 0.7700 0.7700 0.8434 0.8434 0.8583 0.8583 0.9876 0.9876 2.6136 2.6136 3.3471 3.3471 3.3586 3.3586 3.5642 3.5642 5.6061 5.6061 6.2065 6.2065 6.6760 6.6760 8.6068 8.6068 10.2920 10.2920 10.3949 10.3949 k = 0.1429 0.0714 1.1179 ( 3516 PWs) bands (ev): -33.2210 -33.2210 -14.5117 -14.5117 -14.1395 -14.1395 -14.1323 -14.1323 0.2041 0.2041 0.2467 0.2467 0.3531 0.3531 0.4181 0.4181 0.6268 0.6268 0.6873 0.6873 0.7691 0.7691 0.8407 0.8407 0.8567 0.8567 0.9877 0.9877 2.6150 2.6150 3.3458 3.3458 3.3671 3.3671 3.5508 3.5508 5.6204 5.6204 6.2329 6.2329 6.6464 6.6464 8.5403 8.5403 10.3335 10.3335 10.5074 10.5074 k = 0.1607 0.0804 1.1179 ( 3520 PWs) bands (ev): -33.2210 -33.2210 -14.5117 -14.5117 -14.1396 -14.1396 -14.1324 -14.1324 0.2043 0.2043 0.2488 0.2488 0.3483 0.3483 0.4189 0.4189 0.6269 0.6269 0.6939 0.6939 0.7682 0.7682 0.8371 0.8371 0.8559 0.8559 0.9877 0.9877 2.6163 2.6163 3.3422 3.3422 3.3794 3.3794 3.5362 3.5362 5.6341 5.6341 6.2619 6.2619 6.6144 6.6144 8.4817 8.4817 10.3783 10.3783 10.6139 10.6139 k = 0.1786 0.0893 1.1179 ( 3516 PWs) bands (ev): -33.2210 -33.2210 -14.5117 -14.5117 -14.1395 -14.1395 -14.1323 -14.1323 0.2045 0.2045 0.2508 0.2508 0.3441 0.3441 0.4195 0.4195 0.6270 0.6270 0.7003 0.7003 0.7672 0.7672 0.8333 0.8333 0.8555 0.8555 0.9877 0.9877 2.6176 2.6176 3.3387 3.3387 3.3931 3.3931 3.5208 3.5208 5.6467 5.6467 6.2932 6.2932 6.5805 6.5805 8.4320 8.4320 10.4260 10.4260 10.7101 10.7101 k = 0.1964 0.0982 1.1179 ( 3508 PWs) bands (ev): -33.2210 -33.2210 -14.5117 -14.5117 -14.1395 -14.1395 -14.1323 -14.1323 0.2047 0.2047 0.2526 0.2526 0.3406 0.3406 0.4199 0.4199 0.6271 0.6271 0.7061 0.7061 0.7662 0.7662 0.8296 0.8296 0.8554 0.8554 0.9877 0.9877 2.6186 2.6186 3.3356 3.3356 3.4078 3.4078 3.5047 3.5047 5.6572 5.6572 6.3263 6.3263 6.5452 6.5452 8.3923 8.3923 10.4758 10.4758 10.7780 10.7780 k = 0.2143 0.1072 1.1179 ( 3520 PWs) bands (ev): -33.2210 -33.2210 -14.5117 -14.5117 -14.1395 -14.1395 -14.1324 -14.1324 0.2048 0.2048 0.2538 0.2538 0.3378 0.3378 0.4202 0.4202 0.6272 0.6272 0.7108 0.7108 0.7652 0.7652 0.8266 0.8266 0.8553 0.8553 0.9876 0.9876 2.6193 2.6193 3.3332 3.3332 3.4234 3.4234 3.4882 3.4882 5.6652 5.6652 6.3610 6.3610 6.5089 6.5089 8.3633 8.3633 10.5273 10.5273 10.7336 10.7336 k = 0.2321 0.1161 1.1179 ( 3516 PWs) bands (ev): -33.2210 -33.2210 -14.5117 -14.5117 -14.1395 -14.1395 -14.1324 -14.1324 0.2048 0.2048 0.2547 0.2547 0.3362 0.3362 0.4203 0.4203 0.6273 0.6273 0.7140 0.7140 0.7644 0.7644 0.8246 0.8246 0.8554 0.8554 0.9875 0.9875 2.6198 2.6198 3.3317 3.3317 3.4395 3.4395 3.4715 3.4715 5.6703 5.6703 6.3968 6.3968 6.4721 6.4721 8.3457 8.3457 10.5796 10.5796 10.6827 10.6827 k = 0.2500 0.1250 1.1179 ( 3524 PWs) bands (ev): -33.2210 -33.2210 -14.5117 -14.5117 -14.1396 -14.1396 -14.1324 -14.1324 0.2048 0.2048 0.2549 0.2549 0.3358 0.3358 0.4204 0.4204 0.6273 0.6273 0.7152 0.7152 0.7641 0.7641 0.8237 0.8237 0.8553 0.8553 0.9875 0.9875 2.6200 2.6200 3.3312 3.3312 3.4532 3.4532 3.4576 3.4576 5.6720 5.6720 6.4328 6.4328 6.4358 6.4358 8.3398 8.3398 10.6305 10.6305 10.6322 10.6322 Writing output data file CaxAlZnx2.save init_run : 0.44s CPU 0.59s WALL ( 1 calls) electrons : 246.45s CPU 249.36s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 246.44s CPU 249.35s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.10s CPU 0.11s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.05s WALL ( 342 calls) cegterg : 225.32s CPU 227.73s WALL ( 605 calls) Called by sum_band: Called by *egterg: h_psi : 160.33s CPU 161.83s WALL ( 10330 calls) s_psi : 7.53s CPU 7.48s WALL ( 10330 calls) g_psi : 0.24s CPU 0.24s WALL ( 9383 calls) cdiaghg : 58.65s CPU 59.62s WALL ( 9725 calls) cegterg:over : 5.64s CPU 5.68s WALL ( 9383 calls) cegterg:upda : 4.87s CPU 5.01s WALL ( 9383 calls) cegterg:last : 2.69s CPU 2.74s WALL ( 1594 calls) cdiaghg:chol : 3.10s CPU 3.31s WALL ( 9725 calls) cdiaghg:inve : 2.02s CPU 2.12s WALL ( 9725 calls) cdiaghg:para : 3.40s CPU 3.44s WALL ( 19450 calls) Called by h_psi: h_psi:vloc : 143.99s CPU 145.26s WALL ( 10330 calls) h_psi:vnl : 16.11s CPU 16.34s WALL ( 10330 calls) add_vuspsi : 8.70s CPU 8.57s WALL ( 10330 calls) General routines calbec : 7.39s CPU 7.74s WALL ( 10330 calls) fft : 0.02s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 135.36s CPU 136.36s WALL ( 913048 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.18s CPU 0.19s WALL ( 684 calls) Parallel routines fft_scatter : 41.87s CPU 41.45s WALL ( 913071 calls) PWSCF : 4m21.77s CPU 4m38.62s WALL This run was terminated on: 18:35:33 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=