Program PWSCF v.5.1.1 starts on 12Jun2016 at 19:31: 9 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: ./CuBSe2.save/ file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 80 45 13 2286 958 147 Max 81 46 14 2289 985 149 Sum 3877 2193 627 109795 46859 7087 bravais-lattice index = 14 lattice parameter (alat) = 12.5557 a.u. unit-cell volume = 1111.1964 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 325.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.555654 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.652502 celldm(5)= -0.652502 celldm(6)= 0.305005 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.305005 0.952351 0.000000 ) a(3) = ( -0.652502 -0.476175 0.589489 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.320265 0.848192 ) b(2) = ( 0.000000 1.050033 0.848192 ) b(3) = ( 0.000000 0.000000 1.696384 ) PseudoPot. # 1 for Se read from file: /home/autes/Pseudo/Se_MT_PBE.UPF MD5 check sum: 8b5aa0a73ac3f20b8f2ba32420215307 Pseudo is Norm-conserving, Zval = 6.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1211 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 1 PseudoPot. # 2 for B read from file: /home/autes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c 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 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cu read from file: /home/autes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Se 6.00 78.96000 Se( 1.00) B 3.00 10.81100 B( 1.00) Cu 11.00 63.54600 Cu( 1.00) No symmetry found (note: 1 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 281 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035587 k( 2) = ( 0.0000000 0.0000000 0.0206876), wk = 0.0035587 k( 3) = ( 0.0000000 0.0000000 0.0413752), wk = 0.0035587 k( 4) = ( 0.0000000 0.0000000 0.0620628), wk = 0.0035587 k( 5) = ( 0.0000000 0.0000000 0.0827504), wk = 0.0035587 k( 6) = ( 0.0000000 0.0000000 0.1034380), wk = 0.0035587 k( 7) = ( 0.0000000 0.0000000 0.1241256), wk = 0.0035587 k( 8) = ( 0.0000000 0.0000000 0.1448133), wk = 0.0035587 k( 9) = ( 0.0000000 0.0000000 0.1655009), wk = 0.0035587 k( 10) = ( 0.0000000 0.0000000 0.1861885), wk = 0.0035587 k( 11) = ( 0.0000000 0.0000000 0.2068761), wk = 0.0035587 k( 12) = ( 0.0000000 0.0000000 0.2275637), wk = 0.0035587 k( 13) = ( 0.0000000 0.0000000 0.2482513), wk = 0.0035587 k( 14) = ( 0.0000000 0.0000000 0.2689389), wk = 0.0035587 k( 15) = ( 0.0000000 0.0000000 0.2896265), wk = 0.0035587 k( 16) = ( 0.0000000 0.0000000 0.3103141), wk = 0.0035587 k( 17) = ( 0.0000000 0.0000000 0.3310017), wk = 0.0035587 k( 18) = ( 0.0000000 0.0000000 0.3516893), wk = 0.0035587 k( 19) = ( 0.0000000 0.0000000 0.3723770), wk = 0.0035587 k( 20) = ( 0.0000000 0.0000000 0.3930646), wk = 0.0035587 k( 21) = ( 0.0000000 0.0000000 0.4137522), wk = 0.0035587 k( 22) = ( 0.0000000 0.0000000 0.4344398), wk = 0.0035587 k( 23) = ( 0.0000000 0.0000000 0.4551274), wk = 0.0035587 k( 24) = ( 0.0000000 0.0000000 0.4758150), wk = 0.0035587 k( 25) = ( 0.0000000 0.0000000 0.4965026), wk = 0.0035587 k( 26) = ( 0.0000000 0.0000000 0.5171902), wk = 0.0035587 k( 27) = ( 0.0000000 0.0000000 0.5378778), wk = 0.0035587 k( 28) = ( 0.0000000 0.0000000 0.5585654), wk = 0.0035587 k( 29) = ( 0.0000000 0.0000000 0.5792530), wk = 0.0035587 k( 30) = ( 0.0000000 0.0000000 0.5999407), wk = 0.0035587 k( 31) = ( 0.0000000 0.0000000 0.6206283), wk = 0.0035587 k( 32) = ( 0.0000000 0.0000000 0.6413159), wk = 0.0035587 k( 33) = ( 0.0000000 0.0000000 0.6620035), wk = 0.0035587 k( 34) = ( 0.0000000 0.0000000 0.6826911), wk = 0.0035587 k( 35) = ( 0.0000000 0.0000000 0.7033787), wk = 0.0035587 k( 36) = ( 0.0000000 0.0000000 0.7240663), wk = 0.0035587 k( 37) = ( 0.0000000 0.0000000 0.7447539), wk = 0.0035587 k( 38) = ( 0.0000000 0.0000000 0.7654415), wk = 0.0035587 k( 39) = ( 0.0000000 0.0000000 0.7861291), wk = 0.0035587 k( 40) = ( 0.0000000 0.0000000 0.8068167), wk = 0.0035587 k( 41) = ( 0.0000000 0.0000000 0.8275044), wk = 0.0035587 k( 42) = ( 0.0000000 0.0000000 0.8481920), wk = 0.0035587 k( 43) = ( 0.0000000 0.0000000 0.8481920), wk = 0.0035587 k( 44) = ( -0.0121037 0.0165856 0.8481920), wk = 0.0035587 k( 45) = ( -0.0242073 0.0331713 0.8481920), wk = 0.0035587 k( 46) = ( -0.0363110 0.0497569 0.8481920), wk = 0.0035587 k( 47) = ( -0.0484147 0.0663425 0.8481920), wk = 0.0035587 k( 48) = ( -0.0605183 0.0829282 0.8481920), wk = 0.0035587 k( 49) = ( -0.0726220 0.0995138 0.8481920), wk = 0.0035587 k( 50) = ( -0.0847256 0.1160994 0.8481920), wk = 0.0035587 k( 51) = ( -0.0968293 0.1326851 0.8481920), wk = 0.0035587 k( 52) = ( -0.1089330 0.1492707 0.8481920), wk = 0.0035587 k( 53) = ( -0.1210366 0.1658563 0.8481920), wk = 0.0035587 k( 54) = ( -0.1331403 0.1824420 0.8481920), wk = 0.0035587 k( 55) = ( -0.1331403 0.1824420 0.8481920), wk = 0.0035587 k( 56) = ( -0.1418751 0.1944112 0.8333745), wk = 0.0035587 k( 57) = ( -0.1506098 0.2063804 0.8185570), wk = 0.0035587 k( 58) = ( -0.1593446 0.2183496 0.8037395), wk = 0.0035587 k( 59) = ( -0.1680793 0.2303189 0.7889220), wk = 0.0035587 k( 60) = ( -0.1768141 0.2422881 0.7741045), wk = 0.0035587 k( 61) = ( -0.1855488 0.2542573 0.7592870), wk = 0.0035587 k( 62) = ( -0.1942836 0.2662265 0.7444695), wk = 0.0035587 k( 63) = ( -0.2030183 0.2781958 0.7296520), wk = 0.0035587 k( 64) = ( -0.2117531 0.2901650 0.7148345), wk = 0.0035587 k( 65) = ( -0.2204879 0.3021342 0.7000170), wk = 0.0035587 k( 66) = ( -0.2292226 0.3141034 0.6851995), wk = 0.0035587 k( 67) = ( -0.2379574 0.3260726 0.6703820), wk = 0.0035587 k( 68) = ( -0.2466921 0.3380419 0.6555645), wk = 0.0035587 k( 69) = ( -0.2554269 0.3500111 0.6407470), wk = 0.0035587 k( 70) = ( -0.2641616 0.3619803 0.6259295), wk = 0.0035587 k( 71) = ( -0.2728964 0.3739495 0.6111120), wk = 0.0035587 k( 72) = ( -0.2816311 0.3859188 0.5962945), wk = 0.0035587 k( 73) = ( -0.2903659 0.3978880 0.5814770), wk = 0.0035587 k( 74) = ( -0.2991006 0.4098572 0.5666595), wk = 0.0035587 k( 75) = ( -0.3078354 0.4218264 0.5518420), wk = 0.0035587 k( 76) = ( -0.3165701 0.4337956 0.5370245), wk = 0.0035587 k( 77) = ( -0.3165701 0.4337956 0.5370245), wk = 0.0035587 k( 78) = ( -0.3077765 0.4217458 0.5221072), wk = 0.0035587 k( 79) = ( -0.2989829 0.4096959 0.5071898), wk = 0.0035587 k( 80) = ( -0.2901893 0.3976460 0.4922725), wk = 0.0035587 k( 81) = ( -0.2813957 0.3855961 0.4773551), wk = 0.0035587 k( 82) = ( -0.2726021 0.3735463 0.4624378), wk = 0.0035587 k( 83) = ( -0.2638085 0.3614964 0.4475204), wk = 0.0035587 k( 84) = ( -0.2550149 0.3494465 0.4326031), wk = 0.0035587 k( 85) = ( -0.2462212 0.3373966 0.4176857), wk = 0.0035587 k( 86) = ( -0.2374276 0.3253467 0.4027684), wk = 0.0035587 k( 87) = ( -0.2286340 0.3132969 0.3878510), wk = 0.0035587 k( 88) = ( -0.2198404 0.3012470 0.3729337), wk = 0.0035587 k( 89) = ( -0.2110468 0.2891971 0.3580163), wk = 0.0035587 k( 90) = ( -0.2022531 0.2771472 0.3430990), wk = 0.0035587 k( 91) = ( -0.1934595 0.2650973 0.3281817), wk = 0.0035587 k( 92) = ( -0.1846659 0.2530475 0.3132643), wk = 0.0035587 k( 93) = ( -0.1758723 0.2409976 0.2983470), wk = 0.0035587 k( 94) = ( -0.1670787 0.2289477 0.2834296), wk = 0.0035587 k( 95) = ( -0.1582851 0.2168978 0.2685123), wk = 0.0035587 k( 96) = ( -0.1494915 0.2048479 0.2535949), wk = 0.0035587 k( 97) = ( -0.1406979 0.1927981 0.2386776), wk = 0.0035587 k( 98) = ( -0.1319042 0.1807482 0.2237602), wk = 0.0035587 k( 99) = ( -0.1231106 0.1686983 0.2088429), wk = 0.0035587 k( 100) = ( -0.1143170 0.1566484 0.1939255), wk = 0.0035587 k( 101) = ( -0.1055234 0.1445985 0.1790082), wk = 0.0035587 k( 102) = ( -0.0967298 0.1325487 0.1640908), wk = 0.0035587 k( 103) = ( -0.0879362 0.1204988 0.1491735), wk = 0.0035587 k( 104) = ( -0.0791425 0.1084489 0.1342561), wk = 0.0035587 k( 105) = ( -0.0703489 0.0963990 0.1193388), wk = 0.0035587 k( 106) = ( -0.0615553 0.0843492 0.1044214), wk = 0.0035587 k( 107) = ( -0.0527617 0.0722993 0.0895041), wk = 0.0035587 k( 108) = ( -0.0439681 0.0602494 0.0745867), wk = 0.0035587 k( 109) = ( -0.0351745 0.0481995 0.0596694), wk = 0.0035587 k( 110) = ( -0.0263809 0.0361496 0.0447520), wk = 0.0035587 k( 111) = ( -0.0175872 0.0240998 0.0298347), wk = 0.0035587 k( 112) = ( -0.0087936 0.0120499 0.0149174), wk = 0.0035587 k( 113) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035587 k( 114) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035587 k( 115) = ( 0.0166667 0.0121628 0.0000000), wk = 0.0035587 k( 116) = ( 0.0333333 0.0243256 0.0000000), wk = 0.0035587 k( 117) = ( 0.0500000 0.0364884 0.0000000), wk = 0.0035587 k( 118) = ( 0.0666667 0.0486512 0.0000000), wk = 0.0035587 k( 119) = ( 0.0833333 0.0608140 0.0000000), wk = 0.0035587 k( 120) = ( 0.1000000 0.0729768 0.0000000), wk = 0.0035587 k( 121) = ( 0.1166667 0.0851396 0.0000000), wk = 0.0035587 k( 122) = ( 0.1333333 0.0973024 0.0000000), wk = 0.0035587 k( 123) = ( 0.1500000 0.1094652 0.0000000), wk = 0.0035587 k( 124) = ( 0.1666667 0.1216280 0.0000000), wk = 0.0035587 k( 125) = ( 0.1833333 0.1337908 0.0000000), wk = 0.0035587 k( 126) = ( 0.2000000 0.1459536 0.0000000), wk = 0.0035587 k( 127) = ( 0.2166667 0.1581164 0.0000000), wk = 0.0035587 k( 128) = ( 0.2333333 0.1702792 0.0000000), wk = 0.0035587 k( 129) = ( 0.2500000 0.1824420 0.0000000), wk = 0.0035587 k( 130) = ( 0.2666667 0.1946048 0.0000000), wk = 0.0035587 k( 131) = ( 0.2833333 0.2067676 0.0000000), wk = 0.0035587 k( 132) = ( 0.3000000 0.2189304 0.0000000), wk = 0.0035587 k( 133) = ( 0.3166667 0.2310932 0.0000000), wk = 0.0035587 k( 134) = ( 0.3333333 0.2432560 0.0000000), wk = 0.0035587 k( 135) = ( 0.3500000 0.2554188 0.0000000), wk = 0.0035587 k( 136) = ( 0.3666667 0.2675816 0.0000000), wk = 0.0035587 k( 137) = ( 0.3833333 0.2797444 0.0000000), wk = 0.0035587 k( 138) = ( 0.4000000 0.2919072 0.0000000), wk = 0.0035587 k( 139) = ( 0.4166667 0.3040700 0.0000000), wk = 0.0035587 k( 140) = ( 0.4333333 0.3162328 0.0000000), wk = 0.0035587 k( 141) = ( 0.4500000 0.3283956 0.0000000), wk = 0.0035587 k( 142) = ( 0.4666667 0.3405584 0.0000000), wk = 0.0035587 k( 143) = ( 0.4833333 0.3527212 0.0000000), wk = 0.0035587 k( 144) = ( 0.5000000 0.3648840 0.0000000), wk = 0.0035587 k( 145) = ( 0.5000000 0.3648840 0.0000000), wk = 0.0035587 k( 146) = ( 0.4912652 0.3768532 0.0148175), wk = 0.0035587 k( 147) = ( 0.4825305 0.3888224 0.0296350), wk = 0.0035587 k( 148) = ( 0.4737957 0.4007916 0.0444525), wk = 0.0035587 k( 149) = ( 0.4650610 0.4127609 0.0592700), wk = 0.0035587 k( 150) = ( 0.4563262 0.4247301 0.0740875), wk = 0.0035587 k( 151) = ( 0.4475915 0.4366993 0.0889050), wk = 0.0035587 k( 152) = ( 0.4388567 0.4486685 0.1037225), wk = 0.0035587 k( 153) = ( 0.4301220 0.4606377 0.1185400), wk = 0.0035587 k( 154) = ( 0.4213872 0.4726070 0.1333575), wk = 0.0035587 k( 155) = ( 0.4126525 0.4845762 0.1481750), wk = 0.0035587 k( 156) = ( 0.4039177 0.4965454 0.1629925), wk = 0.0035587 k( 157) = ( 0.3951829 0.5085146 0.1778100), wk = 0.0035587 k( 158) = ( 0.3864482 0.5204839 0.1926275), wk = 0.0035587 k( 159) = ( 0.3777134 0.5324531 0.2074450), wk = 0.0035587 k( 160) = ( 0.3689787 0.5444223 0.2222625), wk = 0.0035587 k( 161) = ( 0.3602439 0.5563915 0.2370799), wk = 0.0035587 k( 162) = ( 0.3515092 0.5683607 0.2518975), wk = 0.0035587 k( 163) = ( 0.3427744 0.5803300 0.2667149), wk = 0.0035587 k( 164) = ( 0.3340397 0.5922992 0.2815325), wk = 0.0035587 k( 165) = ( 0.3253049 0.6042684 0.2963499), wk = 0.0035587 k( 166) = ( 0.3165701 0.6162376 0.3111674), wk = 0.0035587 k( 167) = ( 0.3165701 0.6162376 0.3111674), wk = 0.0035587 k( 168) = ( 0.2979484 0.6108717 0.3178103), wk = 0.0035587 k( 169) = ( 0.2793266 0.6055057 0.3244531), wk = 0.0035587 k( 170) = ( 0.2607048 0.6001398 0.3310960), wk = 0.0035587 k( 171) = ( 0.2420831 0.5947739 0.3377389), wk = 0.0035587 k( 172) = ( 0.2234613 0.5894079 0.3443817), wk = 0.0035587 k( 173) = ( 0.2048395 0.5840420 0.3510246), wk = 0.0035587 k( 174) = ( 0.1862177 0.5786760 0.3576674), wk = 0.0035587 k( 175) = ( 0.1675960 0.5733101 0.3643103), wk = 0.0035587 k( 176) = ( 0.1489742 0.5679442 0.3709531), wk = 0.0035587 k( 177) = ( 0.1303524 0.5625782 0.3775960), wk = 0.0035587 k( 178) = ( 0.1117306 0.5572123 0.3842389), wk = 0.0035587 k( 179) = ( 0.0931089 0.5518463 0.3908817), wk = 0.0035587 k( 180) = ( 0.0744871 0.5464804 0.3975246), wk = 0.0035587 k( 181) = ( 0.0558653 0.5411145 0.4041674), wk = 0.0035587 k( 182) = ( 0.0372436 0.5357485 0.4108103), wk = 0.0035587 k( 183) = ( 0.0186218 0.5303826 0.4174531), wk = 0.0035587 k( 184) = ( 0.0000000 0.5250166 0.4240960), wk = 0.0035587 k( 185) = ( 0.0000000 0.5250166 0.4240960), wk = 0.0035587 k( 186) = ( 0.0086207 0.5132037 0.4387200), wk = 0.0035587 k( 187) = ( 0.0172414 0.5013908 0.4533440), wk = 0.0035587 k( 188) = ( 0.0258621 0.4895779 0.4679680), wk = 0.0035587 k( 189) = ( 0.0344828 0.4777650 0.4825920), wk = 0.0035587 k( 190) = ( 0.0431035 0.4659520 0.4972160), wk = 0.0035587 k( 191) = ( 0.0517241 0.4541391 0.5118400), wk = 0.0035587 k( 192) = ( 0.0603448 0.4423262 0.5264640), wk = 0.0035587 k( 193) = ( 0.0689655 0.4305133 0.5410880), wk = 0.0035587 k( 194) = ( 0.0775862 0.4187004 0.5557120), wk = 0.0035587 k( 195) = ( 0.0862069 0.4068874 0.5703360), wk = 0.0035587 k( 196) = ( 0.0948276 0.3950745 0.5849600), wk = 0.0035587 k( 197) = ( 0.1034483 0.3832616 0.5995840), wk = 0.0035587 k( 198) = ( 0.1120690 0.3714487 0.6142080), wk = 0.0035587 k( 199) = ( 0.1206897 0.3596358 0.6288320), wk = 0.0035587 k( 200) = ( 0.1293103 0.3478229 0.6434560), wk = 0.0035587 k( 201) = ( 0.1379310 0.3360099 0.6580800), wk = 0.0035587 k( 202) = ( 0.1465517 0.3241970 0.6727040), wk = 0.0035587 k( 203) = ( 0.1551724 0.3123841 0.6873280), wk = 0.0035587 k( 204) = ( 0.1637931 0.3005712 0.7019520), wk = 0.0035587 k( 205) = ( 0.1724138 0.2887583 0.7165760), wk = 0.0035587 k( 206) = ( 0.1810345 0.2769453 0.7312000), wk = 0.0035587 k( 207) = ( 0.1896552 0.2651324 0.7458240), wk = 0.0035587 k( 208) = ( 0.1982759 0.2533195 0.7604480), wk = 0.0035587 k( 209) = ( 0.2068966 0.2415066 0.7750720), wk = 0.0035587 k( 210) = ( 0.2155172 0.2296937 0.7896960), wk = 0.0035587 k( 211) = ( 0.2241379 0.2178807 0.8043200), wk = 0.0035587 k( 212) = ( 0.2327586 0.2060678 0.8189440), wk = 0.0035587 k( 213) = ( 0.2413793 0.1942549 0.8335680), wk = 0.0035587 k( 214) = ( 0.2500000 0.1824420 0.8481920), wk = 0.0035587 k( 215) = ( 0.2500000 0.1824420 0.8481920), wk = 0.0035587 k( 216) = ( 0.2631579 0.1920442 0.8363047), wk = 0.0035587 k( 217) = ( 0.2763158 0.2016464 0.8244175), wk = 0.0035587 k( 218) = ( 0.2894737 0.2112486 0.8125303), wk = 0.0035587 k( 219) = ( 0.3026316 0.2208508 0.8006431), wk = 0.0035587 k( 220) = ( 0.3157895 0.2304530 0.7887559), wk = 0.0035587 k( 221) = ( 0.3289474 0.2400552 0.7768687), wk = 0.0035587 k( 222) = ( 0.3421053 0.2496574 0.7649814), wk = 0.0035587 k( 223) = ( 0.3552632 0.2592597 0.7530943), wk = 0.0035587 k( 224) = ( 0.3684211 0.2688619 0.7412070), wk = 0.0035587 k( 225) = ( 0.3815789 0.2784641 0.7293198), wk = 0.0035587 k( 226) = ( 0.3947368 0.2880663 0.7174326), wk = 0.0035587 k( 227) = ( 0.4078947 0.2976685 0.7055454), wk = 0.0035587 k( 228) = ( 0.4210526 0.3072707 0.6936582), wk = 0.0035587 k( 229) = ( 0.4342105 0.3168729 0.6817710), wk = 0.0035587 k( 230) = ( 0.4473684 0.3264751 0.6698837), wk = 0.0035587 k( 231) = ( 0.4605263 0.3360773 0.6579965), wk = 0.0035587 k( 232) = ( 0.4736842 0.3456795 0.6461093), wk = 0.0035587 k( 233) = ( 0.4868421 0.3552818 0.6342221), wk = 0.0035587 k( 234) = ( 0.5000000 0.3648840 0.6223349), wk = 0.0035587 k( 235) = ( 0.5000000 0.3648840 0.6223349), wk = 0.0035587 k( 236) = ( 0.5000000 0.3648840 0.6015904), wk = 0.0035587 k( 237) = ( 0.5000000 0.3648840 0.5808459), wk = 0.0035587 k( 238) = ( 0.5000000 0.3648840 0.5601014), wk = 0.0035587 k( 239) = ( 0.5000000 0.3648840 0.5393569), wk = 0.0035587 k( 240) = ( 0.5000000 0.3648840 0.5186124), wk = 0.0035587 k( 241) = ( 0.5000000 0.3648840 0.4978679), wk = 0.0035587 k( 242) = ( 0.5000000 0.3648840 0.4771234), wk = 0.0035587 k( 243) = ( 0.5000000 0.3648840 0.4563789), wk = 0.0035587 k( 244) = ( 0.5000000 0.3648840 0.4356344), wk = 0.0035587 k( 245) = ( 0.5000000 0.3648840 0.4148899), wk = 0.0035587 k( 246) = ( 0.5000000 0.3648840 0.3941454), wk = 0.0035587 k( 247) = ( 0.5000000 0.3648840 0.3734009), wk = 0.0035587 k( 248) = ( 0.5000000 0.3648840 0.3526564), wk = 0.0035587 k( 249) = ( 0.5000000 0.3648840 0.3319119), wk = 0.0035587 k( 250) = ( 0.5000000 0.3648840 0.3111674), wk = 0.0035587 k( 251) = ( 0.5000000 0.3648840 0.2904229), wk = 0.0035587 k( 252) = ( 0.5000000 0.3648840 0.2696784), wk = 0.0035587 k( 253) = ( 0.5000000 0.3648840 0.2489340), wk = 0.0035587 k( 254) = ( 0.5000000 0.3648840 0.2281895), wk = 0.0035587 k( 255) = ( 0.5000000 0.3648840 0.2074450), wk = 0.0035587 k( 256) = ( 0.5000000 0.3648840 0.1867005), wk = 0.0035587 k( 257) = ( 0.5000000 0.3648840 0.1659560), wk = 0.0035587 k( 258) = ( 0.5000000 0.3648840 0.1452115), wk = 0.0035587 k( 259) = ( 0.5000000 0.3648840 0.1244670), wk = 0.0035587 k( 260) = ( 0.5000000 0.3648840 0.1037225), wk = 0.0035587 k( 261) = ( 0.5000000 0.3648840 0.0829780), wk = 0.0035587 k( 262) = ( 0.5000000 0.3648840 0.0622335), wk = 0.0035587 k( 263) = ( 0.5000000 0.3648840 0.0414890), wk = 0.0035587 k( 264) = ( 0.5000000 0.3648840 0.0207445), wk = 0.0035587 k( 265) = ( 0.5000000 0.3648840 0.0000000), wk = 0.0035587 k( 266) = ( 0.0000000 0.0000000 0.8481920), wk = 0.0035587 k( 267) = ( 0.0166667 0.0121628 0.8481920), wk = 0.0035587 k( 268) = ( 0.0333333 0.0243256 0.8481920), wk = 0.0035587 k( 269) = ( 0.0500000 0.0364884 0.8481920), wk = 0.0035587 k( 270) = ( 0.0666667 0.0486512 0.8481920), wk = 0.0035587 k( 271) = ( 0.0833333 0.0608140 0.8481920), wk = 0.0035587 k( 272) = ( 0.1000000 0.0729768 0.8481920), wk = 0.0035587 k( 273) = ( 0.1166667 0.0851396 0.8481920), wk = 0.0035587 k( 274) = ( 0.1333333 0.0973024 0.8481920), wk = 0.0035587 k( 275) = ( 0.1500000 0.1094652 0.8481920), wk = 0.0035587 k( 276) = ( 0.1666667 0.1216280 0.8481920), wk = 0.0035587 k( 277) = ( 0.1833333 0.1337908 0.8481920), wk = 0.0035587 k( 278) = ( 0.2000000 0.1459536 0.8481920), wk = 0.0035587 k( 279) = ( 0.2166667 0.1581164 0.8481920), wk = 0.0035587 k( 280) = ( 0.2333333 0.1702792 0.8481920), wk = 0.0035587 k( 281) = ( 0.2500000 0.1824420 0.8481920), wk = 0.0035587 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035587 k( 2) = ( 0.0000000 0.0000000 0.0121951), wk = 0.0035587 k( 3) = ( 0.0000000 0.0000000 0.0243902), wk = 0.0035587 k( 4) = ( 0.0000000 0.0000000 0.0365854), wk = 0.0035587 k( 5) = ( 0.0000000 0.0000000 0.0487805), wk = 0.0035587 k( 6) = ( 0.0000000 0.0000000 0.0609756), wk = 0.0035587 k( 7) = ( 0.0000000 0.0000000 0.0731707), wk = 0.0035587 k( 8) = ( 0.0000000 0.0000000 0.0853658), wk = 0.0035587 k( 9) = ( 0.0000000 0.0000000 0.0975610), wk = 0.0035587 k( 10) = ( 0.0000000 0.0000000 0.1097561), wk = 0.0035587 k( 11) = ( 0.0000000 0.0000000 0.1219512), wk = 0.0035587 k( 12) = ( 0.0000000 0.0000000 0.1341463), wk = 0.0035587 k( 13) = ( 0.0000000 0.0000000 0.1463415), wk = 0.0035587 k( 14) = ( 0.0000000 0.0000000 0.1585366), wk = 0.0035587 k( 15) = ( 0.0000000 0.0000000 0.1707317), wk = 0.0035587 k( 16) = ( 0.0000000 0.0000000 0.1829268), wk = 0.0035587 k( 17) = ( 0.0000000 0.0000000 0.1951219), wk = 0.0035587 k( 18) = ( 0.0000000 0.0000000 0.2073171), wk = 0.0035587 k( 19) = ( 0.0000000 0.0000000 0.2195122), wk = 0.0035587 k( 20) = ( 0.0000000 0.0000000 0.2317073), wk = 0.0035587 k( 21) = ( 0.0000000 0.0000000 0.2439024), wk = 0.0035587 k( 22) = ( 0.0000000 0.0000000 0.2560976), wk = 0.0035587 k( 23) = ( 0.0000000 0.0000000 0.2682927), wk = 0.0035587 k( 24) = ( 0.0000000 0.0000000 0.2804878), wk = 0.0035587 k( 25) = ( 0.0000000 0.0000000 0.2926829), wk = 0.0035587 k( 26) = ( 0.0000000 0.0000000 0.3048781), wk = 0.0035587 k( 27) = ( 0.0000000 0.0000000 0.3170732), wk = 0.0035587 k( 28) = ( 0.0000000 0.0000000 0.3292683), wk = 0.0035587 k( 29) = ( 0.0000000 0.0000000 0.3414634), wk = 0.0035587 k( 30) = ( 0.0000000 0.0000000 0.3536585), wk = 0.0035587 k( 31) = ( 0.0000000 0.0000000 0.3658537), wk = 0.0035587 k( 32) = ( 0.0000000 0.0000000 0.3780488), wk = 0.0035587 k( 33) = ( 0.0000000 0.0000000 0.3902439), wk = 0.0035587 k( 34) = ( 0.0000000 0.0000000 0.4024390), wk = 0.0035587 k( 35) = ( 0.0000000 0.0000000 0.4146342), wk = 0.0035587 k( 36) = ( 0.0000000 0.0000000 0.4268293), wk = 0.0035587 k( 37) = ( 0.0000000 0.0000000 0.4390244), wk = 0.0035587 k( 38) = ( 0.0000000 0.0000000 0.4512195), wk = 0.0035587 k( 39) = ( 0.0000000 0.0000000 0.4634146), wk = 0.0035587 k( 40) = ( 0.0000000 0.0000000 0.4756098), wk = 0.0035587 k( 41) = ( 0.0000000 0.0000000 0.4878049), wk = 0.0035587 k( 42) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0035587 k( 43) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0035587 k( 44) = ( -0.0121037 0.0121037 0.5000000), wk = 0.0035587 k( 45) = ( -0.0242073 0.0242073 0.5000000), wk = 0.0035587 k( 46) = ( -0.0363110 0.0363110 0.5000000), wk = 0.0035587 k( 47) = ( -0.0484147 0.0484147 0.5000000), wk = 0.0035587 k( 48) = ( -0.0605183 0.0605183 0.5000000), wk = 0.0035587 k( 49) = ( -0.0726220 0.0726220 0.5000000), wk = 0.0035587 k( 50) = ( -0.0847256 0.0847256 0.5000000), wk = 0.0035587 k( 51) = ( -0.0968293 0.0968293 0.5000000), wk = 0.0035587 k( 52) = ( -0.1089330 0.1089330 0.5000000), wk = 0.0035587 k( 53) = ( -0.1210366 0.1210366 0.5000000), wk = 0.0035587 k( 54) = ( -0.1331403 0.1331403 0.5000000), wk = 0.0035587 k( 55) = ( -0.1331403 0.1331403 0.5000000), wk = 0.0035587 k( 56) = ( -0.1418751 0.1418751 0.4912652), wk = 0.0035587 k( 57) = ( -0.1506098 0.1506098 0.4825305), wk = 0.0035587 k( 58) = ( -0.1593446 0.1593446 0.4737957), wk = 0.0035587 k( 59) = ( -0.1680793 0.1680793 0.4650610), wk = 0.0035587 k( 60) = ( -0.1768141 0.1768141 0.4563262), wk = 0.0035587 k( 61) = ( -0.1855488 0.1855488 0.4475915), wk = 0.0035587 k( 62) = ( -0.1942836 0.1942836 0.4388567), wk = 0.0035587 k( 63) = ( -0.2030183 0.2030183 0.4301220), wk = 0.0035587 k( 64) = ( -0.2117531 0.2117531 0.4213872), wk = 0.0035587 k( 65) = ( -0.2204879 0.2204878 0.4126525), wk = 0.0035587 k( 66) = ( -0.2292226 0.2292226 0.4039177), wk = 0.0035587 k( 67) = ( -0.2379574 0.2379574 0.3951829), wk = 0.0035587 k( 68) = ( -0.2466921 0.2466921 0.3864482), wk = 0.0035587 k( 69) = ( -0.2554269 0.2554269 0.3777134), wk = 0.0035587 k( 70) = ( -0.2641616 0.2641616 0.3689787), wk = 0.0035587 k( 71) = ( -0.2728964 0.2728964 0.3602439), wk = 0.0035587 k( 72) = ( -0.2816311 0.2816311 0.3515092), wk = 0.0035587 k( 73) = ( -0.2903659 0.2903659 0.3427744), wk = 0.0035587 k( 74) = ( -0.2991006 0.2991006 0.3340397), wk = 0.0035587 k( 75) = ( -0.3078354 0.3078354 0.3253049), wk = 0.0035587 k( 76) = ( -0.3165701 0.3165701 0.3165701), wk = 0.0035587 k( 77) = ( -0.3165701 0.3165701 0.3165701), wk = 0.0035587 k( 78) = ( -0.3077765 0.3077765 0.3077765), wk = 0.0035587 k( 79) = ( -0.2989829 0.2989829 0.2989829), wk = 0.0035587 k( 80) = ( -0.2901893 0.2901893 0.2901893), wk = 0.0035587 k( 81) = ( -0.2813957 0.2813957 0.2813957), wk = 0.0035587 k( 82) = ( -0.2726021 0.2726021 0.2726021), wk = 0.0035587 k( 83) = ( -0.2638085 0.2638085 0.2638085), wk = 0.0035587 k( 84) = ( -0.2550149 0.2550149 0.2550149), wk = 0.0035587 k( 85) = ( -0.2462212 0.2462212 0.2462212), wk = 0.0035587 k( 86) = ( -0.2374276 0.2374276 0.2374276), wk = 0.0035587 k( 87) = ( -0.2286340 0.2286340 0.2286340), wk = 0.0035587 k( 88) = ( -0.2198404 0.2198404 0.2198404), wk = 0.0035587 k( 89) = ( -0.2110468 0.2110468 0.2110468), wk = 0.0035587 k( 90) = ( -0.2022531 0.2022531 0.2022531), wk = 0.0035587 k( 91) = ( -0.1934595 0.1934595 0.1934595), wk = 0.0035587 k( 92) = ( -0.1846659 0.1846659 0.1846659), wk = 0.0035587 k( 93) = ( -0.1758723 0.1758723 0.1758723), wk = 0.0035587 k( 94) = ( -0.1670787 0.1670787 0.1670787), wk = 0.0035587 k( 95) = ( -0.1582851 0.1582851 0.1582851), wk = 0.0035587 k( 96) = ( -0.1494915 0.1494915 0.1494915), wk = 0.0035587 k( 97) = ( -0.1406979 0.1406979 0.1406979), wk = 0.0035587 k( 98) = ( -0.1319042 0.1319042 0.1319042), wk = 0.0035587 k( 99) = ( -0.1231106 0.1231106 0.1231106), wk = 0.0035587 k( 100) = ( -0.1143170 0.1143170 0.1143170), wk = 0.0035587 k( 101) = ( -0.1055234 0.1055234 0.1055234), wk = 0.0035587 k( 102) = ( -0.0967298 0.0967298 0.0967298), wk = 0.0035587 k( 103) = ( -0.0879362 0.0879362 0.0879362), wk = 0.0035587 k( 104) = ( -0.0791425 0.0791425 0.0791425), wk = 0.0035587 k( 105) = ( -0.0703489 0.0703489 0.0703489), wk = 0.0035587 k( 106) = ( -0.0615553 0.0615553 0.0615553), wk = 0.0035587 k( 107) = ( -0.0527617 0.0527617 0.0527617), wk = 0.0035587 k( 108) = ( -0.0439681 0.0439681 0.0439681), wk = 0.0035587 k( 109) = ( -0.0351745 0.0351745 0.0351745), wk = 0.0035587 k( 110) = ( -0.0263809 0.0263808 0.0263809), wk = 0.0035587 k( 111) = ( -0.0175872 0.0175872 0.0175872), wk = 0.0035587 k( 112) = ( -0.0087936 0.0087936 0.0087936), wk = 0.0035587 k( 113) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035587 k( 114) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035587 k( 115) = ( 0.0166667 0.0166667 -0.0166667), wk = 0.0035587 k( 116) = ( 0.0333333 0.0333333 -0.0333333), wk = 0.0035587 k( 117) = ( 0.0500000 0.0500000 -0.0500000), wk = 0.0035587 k( 118) = ( 0.0666667 0.0666667 -0.0666667), wk = 0.0035587 k( 119) = ( 0.0833333 0.0833333 -0.0833333), wk = 0.0035587 k( 120) = ( 0.1000000 0.1000000 -0.1000000), wk = 0.0035587 k( 121) = ( 0.1166667 0.1166667 -0.1166667), wk = 0.0035587 k( 122) = ( 0.1333333 0.1333333 -0.1333333), wk = 0.0035587 k( 123) = ( 0.1500000 0.1500000 -0.1500000), wk = 0.0035587 k( 124) = ( 0.1666667 0.1666667 -0.1666667), wk = 0.0035587 k( 125) = ( 0.1833333 0.1833333 -0.1833333), wk = 0.0035587 k( 126) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0035587 k( 127) = ( 0.2166667 0.2166667 -0.2166667), wk = 0.0035587 k( 128) = ( 0.2333333 0.2333333 -0.2333333), wk = 0.0035587 k( 129) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0035587 k( 130) = ( 0.2666667 0.2666667 -0.2666667), wk = 0.0035587 k( 131) = ( 0.2833333 0.2833333 -0.2833333), wk = 0.0035587 k( 132) = ( 0.3000000 0.3000000 -0.3000000), wk = 0.0035587 k( 133) = ( 0.3166667 0.3166667 -0.3166667), wk = 0.0035587 k( 134) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0035587 k( 135) = ( 0.3500000 0.3500000 -0.3500000), wk = 0.0035587 k( 136) = ( 0.3666667 0.3666667 -0.3666667), wk = 0.0035587 k( 137) = ( 0.3833333 0.3833333 -0.3833333), wk = 0.0035587 k( 138) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0035587 k( 139) = ( 0.4166667 0.4166667 -0.4166667), wk = 0.0035587 k( 140) = ( 0.4333333 0.4333333 -0.4333333), wk = 0.0035587 k( 141) = ( 0.4500000 0.4500000 -0.4500000), wk = 0.0035587 k( 142) = ( 0.4666667 0.4666667 -0.4666667), wk = 0.0035587 k( 143) = ( 0.4833333 0.4833333 -0.4833333), wk = 0.0035587 k( 144) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0035587 k( 145) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0035587 k( 146) = ( 0.4912652 0.5087348 -0.4912652), wk = 0.0035587 k( 147) = ( 0.4825305 0.5174695 -0.4825305), wk = 0.0035587 k( 148) = ( 0.4737957 0.5262043 -0.4737957), wk = 0.0035587 k( 149) = ( 0.4650610 0.5349390 -0.4650610), wk = 0.0035587 k( 150) = ( 0.4563262 0.5436738 -0.4563262), wk = 0.0035587 k( 151) = ( 0.4475915 0.5524085 -0.4475915), wk = 0.0035587 k( 152) = ( 0.4388567 0.5611433 -0.4388567), wk = 0.0035587 k( 153) = ( 0.4301220 0.5698780 -0.4301220), wk = 0.0035587 k( 154) = ( 0.4213872 0.5786128 -0.4213872), wk = 0.0035587 k( 155) = ( 0.4126525 0.5873476 -0.4126525), wk = 0.0035587 k( 156) = ( 0.4039177 0.5960823 -0.4039177), wk = 0.0035587 k( 157) = ( 0.3951829 0.6048171 -0.3951829), wk = 0.0035587 k( 158) = ( 0.3864482 0.6135518 -0.3864482), wk = 0.0035587 k( 159) = ( 0.3777134 0.6222866 -0.3777134), wk = 0.0035587 k( 160) = ( 0.3689787 0.6310213 -0.3689787), wk = 0.0035587 k( 161) = ( 0.3602439 0.6397561 -0.3602439), wk = 0.0035587 k( 162) = ( 0.3515092 0.6484908 -0.3515092), wk = 0.0035587 k( 163) = ( 0.3427744 0.6572256 -0.3427744), wk = 0.0035587 k( 164) = ( 0.3340397 0.6659603 -0.3340397), wk = 0.0035587 k( 165) = ( 0.3253049 0.6746951 -0.3253049), wk = 0.0035587 k( 166) = ( 0.3165701 0.6834299 -0.3165701), wk = 0.0035587 k( 167) = ( 0.3165701 0.6834299 -0.3165701), wk = 0.0035587 k( 168) = ( 0.2979484 0.6726399 -0.2979484), wk = 0.0035587 k( 169) = ( 0.2793266 0.6618499 -0.2793266), wk = 0.0035587 k( 170) = ( 0.2607048 0.6510599 -0.2607048), wk = 0.0035587 k( 171) = ( 0.2420831 0.6402699 -0.2420831), wk = 0.0035587 k( 172) = ( 0.2234613 0.6294799 -0.2234613), wk = 0.0035587 k( 173) = ( 0.2048395 0.6186899 -0.2048395), wk = 0.0035587 k( 174) = ( 0.1862177 0.6078999 -0.1862177), wk = 0.0035587 k( 175) = ( 0.1675960 0.5971099 -0.1675960), wk = 0.0035587 k( 176) = ( 0.1489742 0.5863199 -0.1489742), wk = 0.0035587 k( 177) = ( 0.1303524 0.5755299 -0.1303524), wk = 0.0035587 k( 178) = ( 0.1117306 0.5647400 -0.1117306), wk = 0.0035587 k( 179) = ( 0.0931089 0.5539500 -0.0931089), wk = 0.0035587 k( 180) = ( 0.0744871 0.5431600 -0.0744871), wk = 0.0035587 k( 181) = ( 0.0558653 0.5323700 -0.0558653), wk = 0.0035587 k( 182) = ( 0.0372436 0.5215800 -0.0372435), wk = 0.0035587 k( 183) = ( 0.0186218 0.5107900 -0.0186218), wk = 0.0035587 k( 184) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0035587 k( 185) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0035587 k( 186) = ( 0.0086207 0.4913793 0.0086207), wk = 0.0035587 k( 187) = ( 0.0172414 0.4827586 0.0172414), wk = 0.0035587 k( 188) = ( 0.0258621 0.4741379 0.0258621), wk = 0.0035587 k( 189) = ( 0.0344828 0.4655172 0.0344828), wk = 0.0035587 k( 190) = ( 0.0431035 0.4568966 0.0431035), wk = 0.0035587 k( 191) = ( 0.0517241 0.4482759 0.0517241), wk = 0.0035587 k( 192) = ( 0.0603448 0.4396552 0.0603448), wk = 0.0035587 k( 193) = ( 0.0689655 0.4310345 0.0689655), wk = 0.0035587 k( 194) = ( 0.0775862 0.4224138 0.0775862), wk = 0.0035587 k( 195) = ( 0.0862069 0.4137931 0.0862069), wk = 0.0035587 k( 196) = ( 0.0948276 0.4051724 0.0948276), wk = 0.0035587 k( 197) = ( 0.1034483 0.3965517 0.1034483), wk = 0.0035587 k( 198) = ( 0.1120690 0.3879310 0.1120690), wk = 0.0035587 k( 199) = ( 0.1206897 0.3793103 0.1206897), wk = 0.0035587 k( 200) = ( 0.1293103 0.3706897 0.1293103), wk = 0.0035587 k( 201) = ( 0.1379310 0.3620690 0.1379310), wk = 0.0035587 k( 202) = ( 0.1465517 0.3534483 0.1465517), wk = 0.0035587 k( 203) = ( 0.1551724 0.3448276 0.1551724), wk = 0.0035587 k( 204) = ( 0.1637931 0.3362069 0.1637931), wk = 0.0035587 k( 205) = ( 0.1724138 0.3275862 0.1724138), wk = 0.0035587 k( 206) = ( 0.1810345 0.3189655 0.1810345), wk = 0.0035587 k( 207) = ( 0.1896552 0.3103448 0.1896552), wk = 0.0035587 k( 208) = ( 0.1982759 0.3017241 0.1982759), wk = 0.0035587 k( 209) = ( 0.2068966 0.2931034 0.2068966), wk = 0.0035587 k( 210) = ( 0.2155172 0.2844828 0.2155172), wk = 0.0035587 k( 211) = ( 0.2241379 0.2758621 0.2241379), wk = 0.0035587 k( 212) = ( 0.2327586 0.2672414 0.2327586), wk = 0.0035587 k( 213) = ( 0.2413793 0.2586207 0.2413793), wk = 0.0035587 k( 214) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0035587 k( 215) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0035587 k( 216) = ( 0.2631579 0.2631579 0.2298347), wk = 0.0035587 k( 217) = ( 0.2763158 0.2763158 0.2096694), wk = 0.0035587 k( 218) = ( 0.2894737 0.2894737 0.1895042), wk = 0.0035587 k( 219) = ( 0.3026316 0.3026316 0.1693389), wk = 0.0035587 k( 220) = ( 0.3157895 0.3157895 0.1491736), wk = 0.0035587 k( 221) = ( 0.3289474 0.3289474 0.1290083), wk = 0.0035587 k( 222) = ( 0.3421053 0.3421053 0.1088430), wk = 0.0035587 k( 223) = ( 0.3552632 0.3552632 0.0886778), wk = 0.0035587 k( 224) = ( 0.3684211 0.3684211 0.0685125), wk = 0.0035587 k( 225) = ( 0.3815789 0.3815789 0.0483472), wk = 0.0035587 k( 226) = ( 0.3947368 0.3947368 0.0281819), wk = 0.0035587 k( 227) = ( 0.4078947 0.4078947 0.0080166), wk = 0.0035587 k( 228) = ( 0.4210526 0.4210526 -0.0121486), wk = 0.0035587 k( 229) = ( 0.4342105 0.4342105 -0.0323139), wk = 0.0035587 k( 230) = ( 0.4473684 0.4473684 -0.0524792), wk = 0.0035587 k( 231) = ( 0.4605263 0.4605263 -0.0726445), wk = 0.0035587 k( 232) = ( 0.4736842 0.4736842 -0.0928098), wk = 0.0035587 k( 233) = ( 0.4868421 0.4868421 -0.1129750), wk = 0.0035587 k( 234) = ( 0.5000000 0.5000000 -0.1331403), wk = 0.0035587 k( 235) = ( 0.5000000 0.5000000 -0.1331403), wk = 0.0035587 k( 236) = ( 0.5000000 0.5000000 -0.1453690), wk = 0.0035587 k( 237) = ( 0.5000000 0.5000000 -0.1575976), wk = 0.0035587 k( 238) = ( 0.5000000 0.5000000 -0.1698263), wk = 0.0035587 k( 239) = ( 0.5000000 0.5000000 -0.1820549), wk = 0.0035587 k( 240) = ( 0.5000000 0.5000000 -0.1942836), wk = 0.0035587 k( 241) = ( 0.5000000 0.5000000 -0.2065123), wk = 0.0035587 k( 242) = ( 0.5000000 0.5000000 -0.2187409), wk = 0.0035587 k( 243) = ( 0.5000000 0.5000000 -0.2309696), wk = 0.0035587 k( 244) = ( 0.5000000 0.5000000 -0.2431982), wk = 0.0035587 k( 245) = ( 0.5000000 0.5000000 -0.2554269), wk = 0.0035587 k( 246) = ( 0.5000000 0.5000000 -0.2676555), wk = 0.0035587 k( 247) = ( 0.5000000 0.5000000 -0.2798842), wk = 0.0035587 k( 248) = ( 0.5000000 0.5000000 -0.2921128), wk = 0.0035587 k( 249) = ( 0.5000000 0.5000000 -0.3043415), wk = 0.0035587 k( 250) = ( 0.5000000 0.5000000 -0.3165702), wk = 0.0035587 k( 251) = ( 0.5000000 0.5000000 -0.3287988), wk = 0.0035587 k( 252) = ( 0.5000000 0.5000000 -0.3410275), wk = 0.0035587 k( 253) = ( 0.5000000 0.5000000 -0.3532561), wk = 0.0035587 k( 254) = ( 0.5000000 0.5000000 -0.3654848), wk = 0.0035587 k( 255) = ( 0.5000000 0.5000000 -0.3777134), wk = 0.0035587 k( 256) = ( 0.5000000 0.5000000 -0.3899421), wk = 0.0035587 k( 257) = ( 0.5000000 0.5000000 -0.4021708), wk = 0.0035587 k( 258) = ( 0.5000000 0.5000000 -0.4143994), wk = 0.0035587 k( 259) = ( 0.5000000 0.5000000 -0.4266281), wk = 0.0035587 k( 260) = ( 0.5000000 0.5000000 -0.4388567), wk = 0.0035587 k( 261) = ( 0.5000000 0.5000000 -0.4510854), wk = 0.0035587 k( 262) = ( 0.5000000 0.5000000 -0.4633140), wk = 0.0035587 k( 263) = ( 0.5000000 0.5000000 -0.4755427), wk = 0.0035587 k( 264) = ( 0.5000000 0.5000000 -0.4877713), wk = 0.0035587 k( 265) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0035587 k( 266) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0035587 k( 267) = ( 0.0166667 0.0166667 0.4833333), wk = 0.0035587 k( 268) = ( 0.0333333 0.0333333 0.4666667), wk = 0.0035587 k( 269) = ( 0.0500000 0.0500000 0.4500000), wk = 0.0035587 k( 270) = ( 0.0666667 0.0666667 0.4333333), wk = 0.0035587 k( 271) = ( 0.0833333 0.0833333 0.4166667), wk = 0.0035587 k( 272) = ( 0.1000000 0.1000000 0.4000000), wk = 0.0035587 k( 273) = ( 0.1166667 0.1166667 0.3833333), wk = 0.0035587 k( 274) = ( 0.1333333 0.1333333 0.3666667), wk = 0.0035587 k( 275) = ( 0.1500000 0.1500000 0.3500000), wk = 0.0035587 k( 276) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0035587 k( 277) = ( 0.1833333 0.1833333 0.3166667), wk = 0.0035587 k( 278) = ( 0.2000000 0.2000000 0.3000000), wk = 0.0035587 k( 279) = ( 0.2166667 0.2166667 0.2833333), wk = 0.0035587 k( 280) = ( 0.2333333 0.2333333 0.2666667), wk = 0.0035587 k( 281) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0035587 Dense grid: 109795 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 46859 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 244, 62) NL pseudopotentials 0.23 Mb ( 122, 124) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.02 Mb ( 2288) G-vector shells 0.01 Mb ( 1078) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.92 Mb ( 244, 248) Each subspace H/S matrix 0.94 Mb ( 248, 248) Each matrix 0.23 Mb ( 124, 2, 62) The potential is recalculated from file : ./CuBSe2.save/charge-density.dat Starting wfc are 84 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 44.4 secs Computing kpt #: 2 total cpu time spent up to now is 48.0 secs Computing kpt #: 3 total cpu time spent up to now is 51.5 secs Computing kpt #: 4 total cpu time spent up to now is 55.1 secs Computing kpt #: 5 total cpu time spent up to now is 59.0 secs Computing kpt #: 6 total cpu time spent up to now is 62.8 secs Computing kpt #: 7 total cpu time spent up to now is 66.4 secs Computing kpt #: 8 total cpu time spent up to now is 70.1 secs Computing kpt #: 9 total cpu time spent up to now is 73.9 secs Computing kpt #: 10 total cpu time spent up to now is 77.7 secs Computing kpt #: 11 total cpu time spent up to now is 81.5 secs Computing kpt #: 12 total cpu time spent up to now is 85.3 secs Computing kpt #: 13 total cpu time spent up to now is 89.2 secs Computing kpt #: 14 total cpu time spent up to now is 93.1 secs Computing kpt #: 15 total cpu time spent up to now is 97.6 secs Computing kpt #: 16 total cpu time spent up to now is 101.9 secs Computing kpt #: 17 total cpu time spent up to now is 106.5 secs Computing kpt #: 18 total cpu time spent up to now is 111.1 secs Computing kpt #: 19 total cpu time spent up to now is 115.7 secs Computing kpt #: 20 total cpu time spent up to now is 120.2 secs Computing kpt #: 21 total cpu time spent up to now is 124.7 secs Computing kpt #: 22 total cpu time spent up to now is 129.3 secs Computing kpt #: 23 total cpu time spent up to now is 133.8 secs Computing kpt #: 24 total cpu time spent up to now is 138.3 secs Computing kpt #: 25 total cpu time spent up to now is 142.9 secs Computing kpt #: 26 total cpu time spent up to now is 147.6 secs Computing kpt #: 27 total cpu time spent up to now is 152.3 secs Computing kpt #: 28 total cpu time spent up to now is 157.0 secs Computing kpt #: 29 total cpu time spent up to now is 161.7 secs Computing kpt #: 30 total cpu time spent up to now is 166.5 secs Computing kpt #: 31 total cpu time spent up to now is 171.4 secs Computing kpt #: 32 total cpu time spent up to now is 176.5 secs Computing kpt #: 33 total cpu time spent up to now is 181.9 secs Computing kpt #: 34 total cpu time spent up to now is 186.6 secs Computing kpt #: 35 total cpu time spent up to now is 191.3 secs Computing kpt #: 36 total cpu time spent up to now is 196.2 secs Computing kpt #: 37 total cpu time spent up to now is 201.0 secs Computing kpt #: 38 total cpu time spent up to now is 205.7 secs Computing kpt #: 39 total cpu time spent up to now is 210.6 secs Computing kpt #: 40 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 218.0 secs Computing kpt #: 41 total cpu time spent up to now is 224.8 secs Computing kpt #: 42 total cpu time spent up to now is 229.8 secs Computing kpt #: 43 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 236.9 secs Computing kpt #: 44 total cpu time spent up to now is 242.0 secs Computing kpt #: 45 total cpu time spent up to now is 246.8 secs Computing kpt #: 46 total cpu time spent up to now is 252.6 secs Computing kpt #: 47 total cpu time spent up to now is 257.2 secs Computing kpt #: 48 total cpu time spent up to now is 261.8 secs Computing kpt #: 49 total cpu time spent up to now is 266.4 secs Computing kpt #: 50 total cpu time spent up to now is 271.0 secs Computing kpt #: 51 total cpu time spent up to now is 275.6 secs Computing kpt #: 52 total cpu time spent up to now is 280.1 secs Computing kpt #: 53 total cpu time spent up to now is 284.5 secs Computing kpt #: 54 total cpu time spent up to now is 288.9 secs Computing kpt #: 55 total cpu time spent up to now is 293.3 secs Computing kpt #: 56 total cpu time spent up to now is 297.9 secs Computing kpt #: 57 total cpu time spent up to now is 302.4 secs Computing kpt #: 58 total cpu time spent up to now is 306.4 secs Computing kpt #: 59 total cpu time spent up to now is 310.4 secs Computing kpt #: 60 total cpu time spent up to now is 314.8 secs Computing kpt #: 61 total cpu time spent up to now is 318.8 secs Computing kpt #: 62 total cpu time spent up to now is 322.7 secs Computing kpt #: 63 total cpu time spent up to now is 326.9 secs Computing kpt #: 64 total cpu time spent up to now is 331.6 secs Computing kpt #: 65 total cpu time spent up to now is 335.9 secs Computing kpt #: 66 total cpu time spent up to now is 340.3 secs Computing kpt #: 67 total cpu time spent up to now is 345.1 secs Computing kpt #: 68 total cpu time spent up to now is 349.6 secs Computing kpt #: 69 total cpu time spent up to now is 354.1 secs Computing kpt #: 70 total cpu time spent up to now is 358.8 secs Computing kpt #: 71 total cpu time spent up to now is 363.4 secs Computing kpt #: 72 total cpu time spent up to now is 367.8 secs Computing kpt #: 73 total cpu time spent up to now is 372.7 secs Computing kpt #: 74 total cpu time spent up to now is 377.3 secs Computing kpt #: 75 total cpu time spent up to now is 381.8 secs Computing kpt #: 76 total cpu time spent up to now is 386.1 secs Computing kpt #: 77 total cpu time spent up to now is 390.4 secs Computing kpt #: 78 total cpu time spent up to now is 394.9 secs Computing kpt #: 79 total cpu time spent up to now is 399.3 secs Computing kpt #: 80 total cpu time spent up to now is 403.7 secs Computing kpt #: 81 total cpu time spent up to now is 408.3 secs Computing kpt #: 82 total cpu time spent up to now is 413.3 secs Computing kpt #: 83 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 421.0 secs Computing kpt #: 84 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 428.9 secs Computing kpt #: 85 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 436.3 secs Computing kpt #: 86 total cpu time spent up to now is 443.2 secs Computing kpt #: 87 total cpu time spent up to now is 449.2 secs Computing kpt #: 88 total cpu time spent up to now is 454.5 secs Computing kpt #: 89 total cpu time spent up to now is 460.4 secs Computing kpt #: 90 total cpu time spent up to now is 466.2 secs Computing kpt #: 91 total cpu time spent up to now is 471.6 secs Computing kpt #: 92 total cpu time spent up to now is 477.6 secs Computing kpt #: 93 total cpu time spent up to now is 482.7 secs Computing kpt #: 94 total cpu time spent up to now is 487.6 secs Computing kpt #: 95 total cpu time spent up to now is 492.1 secs Computing kpt #: 96 total cpu time spent up to now is 496.2 secs Computing kpt #: 97 total cpu time spent up to now is 500.2 secs Computing kpt #: 98 total cpu time spent up to now is 504.2 secs Computing kpt #: 99 total cpu time spent up to now is 508.1 secs Computing kpt #: 100 total cpu time spent up to now is 512.3 secs Computing kpt #: 101 total cpu time spent up to now is 516.3 secs Computing kpt #: 102 total cpu time spent up to now is 520.1 secs Computing kpt #: 103 total cpu time spent up to now is 524.0 secs Computing kpt #: 104 total cpu time spent up to now is 527.8 secs Computing kpt #: 105 total cpu time spent up to now is 531.6 secs Computing kpt #: 106 total cpu time spent up to now is 535.4 secs Computing kpt #: 107 total cpu time spent up to now is 539.1 secs Computing kpt #: 108 total cpu time spent up to now is 542.9 secs Computing kpt #: 109 total cpu time spent up to now is 546.6 secs Computing kpt #: 110 total cpu time spent up to now is 550.6 secs Computing kpt #: 111 total cpu time spent up to now is 554.1 secs Computing kpt #: 112 total cpu time spent up to now is 557.7 secs Computing kpt #: 113 total cpu time spent up to now is 561.0 secs Computing kpt #: 114 total cpu time spent up to now is 564.5 secs Computing kpt #: 115 total cpu time spent up to now is 567.9 secs Computing kpt #: 116 total cpu time spent up to now is 571.4 secs Computing kpt #: 117 total cpu time spent up to now is 575.0 secs Computing kpt #: 118 total cpu time spent up to now is 578.8 secs Computing kpt #: 119 total cpu time spent up to now is 582.5 secs Computing kpt #: 120 total cpu time spent up to now is 586.4 secs Computing kpt #: 121 total cpu time spent up to now is 590.4 secs Computing kpt #: 122 total cpu time spent up to now is 594.7 secs Computing kpt #: 123 total cpu time spent up to now is 598.8 secs Computing kpt #: 124 total cpu time spent up to now is 602.9 secs Computing kpt #: 125 total cpu time spent up to now is 607.5 secs Computing kpt #: 126 total cpu time spent up to now is 611.7 secs Computing kpt #: 127 total cpu time spent up to now is 615.9 secs Computing kpt #: 128 total cpu time spent up to now is 620.0 secs Computing kpt #: 129 total cpu time spent up to now is 624.1 secs Computing kpt #: 130 total cpu time spent up to now is 628.2 secs Computing kpt #: 131 total cpu time spent up to now is 632.4 secs Computing kpt #: 132 total cpu time spent up to now is 636.5 secs Computing kpt #: 133 total cpu time spent up to now is 640.6 secs Computing kpt #: 134 total cpu time spent up to now is 645.4 secs Computing kpt #: 135 total cpu time spent up to now is 649.5 secs Computing kpt #: 136 total cpu time spent up to now is 653.8 secs Computing kpt #: 137 total cpu time spent up to now is 657.9 secs Computing kpt #: 138 total cpu time spent up to now is 661.7 secs Computing kpt #: 139 total cpu time spent up to now is 666.0 secs Computing kpt #: 140 total cpu time spent up to now is 670.1 secs Computing kpt #: 141 total cpu time spent up to now is 674.2 secs Computing kpt #: 142 total cpu time spent up to now is 678.7 secs Computing kpt #: 143 total cpu time spent up to now is 683.3 secs Computing kpt #: 144 total cpu time spent up to now is 688.1 secs Computing kpt #: 145 total cpu time spent up to now is 692.9 secs Computing kpt #: 146 total cpu time spent up to now is 697.9 secs Computing kpt #: 147 total cpu time spent up to now is 702.7 secs Computing kpt #: 148 total cpu time spent up to now is 707.3 secs Computing kpt #: 149 total cpu time spent up to now is 712.2 secs Computing kpt #: 150 total cpu time spent up to now is 716.9 secs Computing kpt #: 151 total cpu time spent up to now is 721.4 secs Computing kpt #: 152 total cpu time spent up to now is 726.6 secs Computing kpt #: 153 total cpu time spent up to now is 731.2 secs Computing kpt #: 154 total cpu time spent up to now is 736.0 secs Computing kpt #: 155 total cpu time spent up to now is 740.6 secs Computing kpt #: 156 total cpu time spent up to now is 745.1 secs Computing kpt #: 157 total cpu time spent up to now is 749.5 secs Computing kpt #: 158 total cpu time spent up to now is 754.1 secs Computing kpt #: 159 total cpu time spent up to now is 758.5 secs Computing kpt #: 160 total cpu time spent up to now is 762.8 secs Computing kpt #: 161 total cpu time spent up to now is 767.8 secs Computing kpt #: 162 total cpu time spent up to now is 772.7 secs Computing kpt #: 163 total cpu time spent up to now is 778.0 secs Computing kpt #: 164 total cpu time spent up to now is 782.4 secs Computing kpt #: 165 total cpu time spent up to now is 786.7 secs Computing kpt #: 166 total cpu time spent up to now is 791.4 secs Computing kpt #: 167 total cpu time spent up to now is 796.0 secs Computing kpt #: 168 total cpu time spent up to now is 800.5 secs Computing kpt #: 169 total cpu time spent up to now is 804.9 secs Computing kpt #: 170 total cpu time spent up to now is 809.5 secs Computing kpt #: 171 total cpu time spent up to now is 814.4 secs Computing kpt #: 172 total cpu time spent up to now is 819.1 secs Computing kpt #: 173 total cpu time spent up to now is 824.1 secs Computing kpt #: 174 total cpu time spent up to now is 829.3 secs Computing kpt #: 175 total cpu time spent up to now is 834.5 secs Computing kpt #: 176 total cpu time spent up to now is 839.6 secs Computing kpt #: 177 total cpu time spent up to now is 844.8 secs Computing kpt #: 178 total cpu time spent up to now is 850.3 secs Computing kpt #: 179 total cpu time spent up to now is 855.2 secs Computing kpt #: 180 total cpu time spent up to now is 860.4 secs Computing kpt #: 181 total cpu time spent up to now is 865.7 secs Computing kpt #: 182 total cpu time spent up to now is 871.1 secs Computing kpt #: 183 total cpu time spent up to now is 876.4 secs Computing kpt #: 184 total cpu time spent up to now is 881.3 secs Computing kpt #: 185 total cpu time spent up to now is 886.8 secs Computing kpt #: 186 total cpu time spent up to now is 891.6 secs Computing kpt #: 187 total cpu time spent up to now is 897.0 secs Computing kpt #: 188 total cpu time spent up to now is 902.3 secs Computing kpt #: 189 total cpu time spent up to now is 907.1 secs Computing kpt #: 190 total cpu time spent up to now is 912.1 secs Computing kpt #: 191 total cpu time spent up to now is 917.1 secs Computing kpt #: 192 total cpu time spent up to now is 922.0 secs Computing kpt #: 193 total cpu time spent up to now is 927.3 secs Computing kpt #: 194 total cpu time spent up to now is 932.7 secs Computing kpt #: 195 total cpu time spent up to now is 938.3 secs Computing kpt #: 196 total cpu time spent up to now is 944.1 secs Computing kpt #: 197 total cpu time spent up to now is 950.6 secs Computing kpt #: 198 total cpu time spent up to now is 955.9 secs Computing kpt #: 199 total cpu time spent up to now is 961.4 secs Computing kpt #: 200 total cpu time spent up to now is 966.5 secs Computing kpt #: 201 total cpu time spent up to now is 971.8 secs Computing kpt #: 202 total cpu time spent up to now is 977.1 secs Computing kpt #: 203 total cpu time spent up to now is 982.5 secs Computing kpt #: 204 total cpu time spent up to now is 987.7 secs Computing kpt #: 205 total cpu time spent up to now is 992.5 secs Computing kpt #: 206 total cpu time spent up to now is 997.1 secs Computing kpt #: 207 total cpu time spent up to now is 1002.3 secs Computing kpt #: 208 total cpu time spent up to now is 1008.4 secs Computing kpt #: 209 total cpu time spent up to now is 1014.4 secs Computing kpt #: 210 total cpu time spent up to now is 1021.4 secs Computing kpt #: 211 total cpu time spent up to now is 1027.5 secs Computing kpt #: 212 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1034.9 secs Computing kpt #: 213 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1042.2 secs Computing kpt #: 214 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1049.6 secs Computing kpt #: 215 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1057.1 secs Computing kpt #: 216 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1064.4 secs Computing kpt #: 217 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1072.0 secs Computing kpt #: 218 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1081.2 secs Computing kpt #: 219 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1088.9 secs Computing kpt #: 220 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1096.2 secs Computing kpt #: 221 total cpu time spent up to now is 1102.9 secs Computing kpt #: 222 total cpu time spent up to now is 1109.2 secs Computing kpt #: 223 total cpu time spent up to now is 1114.4 secs Computing kpt #: 224 total cpu time spent up to now is 1119.5 secs Computing kpt #: 225 total cpu time spent up to now is 1124.5 secs Computing kpt #: 226 total cpu time spent up to now is 1129.4 secs Computing kpt #: 227 total cpu time spent up to now is 1134.0 secs Computing kpt #: 228 total cpu time spent up to now is 1138.6 secs Computing kpt #: 229 total cpu time spent up to now is 1143.6 secs Computing kpt #: 230 total cpu time spent up to now is 1148.3 secs Computing kpt #: 231 total cpu time spent up to now is 1153.0 secs Computing kpt #: 232 total cpu time spent up to now is 1158.2 secs Computing kpt #: 233 total cpu time spent up to now is 1162.6 secs Computing kpt #: 234 total cpu time spent up to now is 1167.3 secs Computing kpt #: 235 total cpu time spent up to now is 1171.8 secs Computing kpt #: 236 total cpu time spent up to now is 1176.2 secs Computing kpt #: 237 total cpu time spent up to now is 1180.9 secs Computing kpt #: 238 total cpu time spent up to now is 1185.5 secs Computing kpt #: 239 total cpu time spent up to now is 1190.2 secs Computing kpt #: 240 total cpu time spent up to now is 1194.7 secs Computing kpt #: 241 total cpu time spent up to now is 1199.3 secs Computing kpt #: 242 total cpu time spent up to now is 1203.9 secs Computing kpt #: 243 total cpu time spent up to now is 1208.5 secs Computing kpt #: 244 total cpu time spent up to now is 1213.1 secs Computing kpt #: 245 total cpu time spent up to now is 1217.6 secs Computing kpt #: 246 total cpu time spent up to now is 1222.1 secs Computing kpt #: 247 total cpu time spent up to now is 1226.9 secs Computing kpt #: 248 total cpu time spent up to now is 1231.4 secs Computing kpt #: 249 total cpu time spent up to now is 1236.0 secs Computing kpt #: 250 total cpu time spent up to now is 1240.7 secs Computing kpt #: 251 total cpu time spent up to now is 1245.6 secs Computing kpt #: 252 total cpu time spent up to now is 1249.9 secs Computing kpt #: 253 total cpu time spent up to now is 1254.4 secs Computing kpt #: 254 total cpu time spent up to now is 1259.1 secs Computing kpt #: 255 total cpu time spent up to now is 1263.7 secs Computing kpt #: 256 total cpu time spent up to now is 1268.4 secs Computing kpt #: 257 total cpu time spent up to now is 1273.0 secs Computing kpt #: 258 total cpu time spent up to now is 1277.3 secs Computing kpt #: 259 total cpu time spent up to now is 1282.0 secs Computing kpt #: 260 total cpu time spent up to now is 1286.7 secs Computing kpt #: 261 total cpu time spent up to now is 1291.3 secs Computing kpt #: 262 total cpu time spent up to now is 1296.0 secs Computing kpt #: 263 total cpu time spent up to now is 1300.6 secs Computing kpt #: 264 total cpu time spent up to now is 1305.2 secs Computing kpt #: 265 total cpu time spent up to now is 1310.0 secs Computing kpt #: 266 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1316.9 secs Computing kpt #: 267 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1324.3 secs Computing kpt #: 268 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1331.6 secs Computing kpt #: 269 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1339.6 secs Computing kpt #: 270 total cpu time spent up to now is 1346.4 secs Computing kpt #: 271 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1353.9 secs Computing kpt #: 272 total cpu time spent up to now is 1358.8 secs Computing kpt #: 273 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1366.1 secs Computing kpt #: 274 total cpu time spent up to now is 1371.2 secs Computing kpt #: 275 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1379.1 secs Computing kpt #: 276 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1386.6 secs Computing kpt #: 277 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1394.0 secs Computing kpt #: 278 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1401.2 secs Computing kpt #: 279 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1408.9 secs Computing kpt #: 280 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1416.3 secs Computing kpt #: 281 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1423.6 secs ethr = 1.92E-11, avg # of iterations = 56.4 total cpu time spent up to now is 1423.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 5901 PWs) bands (ev): -8.9327 -8.9327 -7.3684 -7.3684 -7.3215 -7.3215 -7.3199 -7.3199 -2.6531 -2.6531 -0.3996 -0.3996 0.7785 0.7785 0.8391 0.8391 0.9463 0.9463 1.1745 1.1745 1.2432 1.2432 2.5612 2.5612 2.6478 2.6478 2.8777 2.8777 2.9659 2.9659 2.9807 2.9807 3.8563 3.8563 3.9200 3.9200 4.0199 4.0199 4.1257 4.1257 4.3024 4.3024 4.3617 4.3617 4.4394 4.4394 5.4489 5.4489 5.5713 5.5713 5.6696 5.6696 6.1701 6.1701 7.5623 7.5623 8.1376 8.1376 8.1537 8.1537 8.3400 8.3400 k = 0.0000 0.0000 0.0207 ( 5890 PWs) bands (ev): -8.9320 -8.9320 -7.3687 -7.3685 -7.3221 -7.3220 -7.3204 -7.3204 -2.6525 -2.6519 -0.4042 -0.3978 0.7600 0.7863 0.8285 0.8578 0.9287 0.9672 1.1717 1.1785 1.2360 1.2577 2.5582 2.5626 2.6463 2.6469 2.8689 2.8865 2.9590 2.9702 2.9802 2.9811 3.8543 3.8587 3.9122 3.9274 4.0177 4.0222 4.1214 4.1296 4.2949 4.3084 4.3580 4.3663 4.4391 4.4403 5.4352 5.4488 5.5568 5.5657 5.6600 5.6736 6.1855 6.1898 7.5650 7.5661 8.1357 8.1403 8.1526 8.1559 8.3408 8.3468 k = 0.0000 0.0000 0.0414 ( 5886 PWs) bands (ev): -8.9299 -8.9298 -7.3694 -7.3690 -7.3238 -7.3235 -7.3219 -7.3219 -2.6502 -2.6489 -0.4112 -0.3987 0.7382 0.7830 0.8185 0.8861 0.9126 0.9925 1.1702 1.1832 1.2366 1.2781 2.5534 2.5624 2.6425 2.6435 2.8596 2.8952 2.9495 2.9716 2.9807 2.9814 3.8526 3.8611 3.9045 3.9344 4.0157 4.0246 4.1166 4.1326 4.2857 4.3135 4.3547 4.3717 4.4392 4.4417 5.4046 5.4310 5.5278 5.5497 5.6483 5.6694 6.2314 6.2390 7.5742 7.5763 8.1350 8.1432 8.1524 8.1597 8.3495 8.3615 k = 0.0000 0.0000 0.0621 ( 5886 PWs) bands (ev): -8.9263 -8.9262 -7.3706 -7.3700 -7.3264 -7.3259 -7.3245 -7.3244 -2.6460 -2.6442 -0.4208 -0.4024 0.7178 0.7744 0.8058 0.8948 0.9215 1.0219 1.1699 1.1887 1.2448 1.3032 2.5470 2.5607 2.6364 2.6379 2.8492 2.9034 2.9376 2.9700 2.9818 2.9826 3.8513 3.8630 3.8973 3.9407 4.0138 4.0271 4.1115 4.1346 4.2748 4.3182 4.3513 4.3782 4.4399 4.4437 5.3551 5.3862 5.5040 5.5343 5.6344 5.6586 6.2975 6.3077 7.5890 7.5922 8.1358 8.1457 8.1531 8.1654 8.3661 8.3842 k = 0.0000 0.0000 0.0828 ( 5884 PWs) bands (ev): -8.9213 -8.9212 -7.3724 -7.3716 -7.3300 -7.3293 -7.3280 -7.3278 -2.6401 -2.6376 -0.4329 -0.4092 0.7006 0.7646 0.7906 0.8775 0.9583 1.0547 1.1707 1.1952 1.2598 1.3319 2.5390 2.5577 2.6284 2.6302 2.8373 2.9081 2.9260 2.9666 2.9823 2.9854 3.8503 3.8633 3.8921 3.9463 4.0122 4.0297 4.1065 4.1354 4.2625 4.3231 4.3474 4.3857 4.4412 4.4465 5.2910 5.3194 5.4899 5.5228 5.6175 5.6426 6.3748 6.3875 7.6085 7.6126 8.1380 8.1478 8.1551 8.1733 8.3908 8.4151 k = 0.0000 0.0000 0.1034 ( 5876 PWs) bands (ev): -8.9148 -8.9148 -7.3750 -7.3741 -7.3342 -7.3334 -7.3323 -7.3321 -2.6325 -2.6294 -0.4475 -0.4191 0.6872 0.7553 0.7736 0.8595 0.9965 1.0897 1.1727 1.2029 1.2802 1.3634 2.5295 2.5534 2.6186 2.6204 2.8230 2.8967 2.9272 2.9626 2.9832 2.9886 3.8498 3.8607 3.8901 3.9513 4.0108 4.0324 4.1016 4.1353 4.2491 4.3286 4.3428 4.3940 4.4432 4.4502 5.2190 5.2427 5.4789 5.5136 5.5978 5.6222 6.4572 6.4728 7.6313 7.6362 8.1411 8.1499 8.1594 8.1830 8.4241 8.4545 k = 0.0000 0.0000 0.1241 ( 5872 PWs) bands (ev): -8.9070 -8.9070 -7.3787 -7.3777 -7.3389 -7.3381 -7.3373 -7.3371 -2.6233 -2.6195 -0.4645 -0.4321 0.6779 0.7471 0.7561 0.8420 1.0340 1.1246 1.1771 1.2124 1.3052 1.3970 2.5188 2.5480 2.6072 2.6089 2.8058 2.8753 2.9346 2.9585 2.9847 2.9921 3.8496 3.8554 3.8916 3.9556 4.0097 4.0351 4.0970 4.1340 4.2351 4.3347 4.3379 4.4030 4.4459 4.4548 5.1438 5.1628 5.4672 5.5054 5.5759 5.5979 6.5408 6.5598 7.6560 7.6615 8.1446 8.1521 8.1670 8.1948 8.4658 8.5023 k = 0.0000 0.0000 0.1448 ( 5868 PWs) bands (ev): -8.8978 -8.8977 -7.3837 -7.3827 -7.3441 -7.3439 -7.3424 -7.3421 -2.6124 -2.6080 -0.4839 -0.4483 0.6723 0.7394 0.7396 0.8269 1.0684 1.1509 1.1912 1.2249 1.3341 1.4325 2.5073 2.5417 2.5946 2.5957 2.7855 2.8500 2.9421 2.9546 2.9871 2.9962 3.8488 3.8498 3.8950 3.9594 4.0091 4.0378 4.0928 4.1318 4.2211 4.3312 4.3430 4.4124 4.4494 4.4603 5.0686 5.0832 5.4528 5.4968 5.5534 5.5707 6.6231 6.6462 7.6813 7.6868 8.1482 8.1548 8.1785 8.2085 8.5160 8.5583 k = 0.0000 0.0000 0.1655 ( 5856 PWs) bands (ev): -8.8872 -8.8871 -7.3904 -7.3895 -7.3506 -7.3505 -7.3470 -7.3465 -2.6000 -2.5950 -0.5055 -0.4676 0.6691 0.7253 0.7316 0.8160 1.0963 1.1590 1.2234 1.2427 1.3665 1.4696 2.4954 2.5345 2.5806 2.5811 2.7621 2.8220 2.9485 2.9512 2.9907 3.0005 3.8421 3.8502 3.8995 3.9628 4.0090 4.0405 4.0890 4.1289 4.2074 4.3248 4.3516 4.4222 4.4537 4.4666 4.9954 5.0058 5.4341 5.4862 5.5319 5.5421 6.7024 6.7300 7.7058 7.7108 8.1524 8.1583 8.1939 8.2244 8.5739 8.6219 k = 0.0000 0.0000 0.1862 ( 5862 PWs) bands (ev): -8.8753 -8.8752 -7.3988 -7.3982 -7.3581 -7.3578 -7.3508 -7.3504 -2.5862 -2.5804 -0.5294 -0.4899 0.6651 0.7171 0.7216 0.8113 1.1143 1.1579 1.2637 1.2683 1.4022 1.5083 2.4838 2.5261 2.5651 2.5654 2.7360 2.7922 2.9482 2.9535 2.9956 3.0052 3.8358 3.8509 3.9045 3.9658 4.0094 4.0430 4.0855 4.1254 4.1946 4.3181 4.3612 4.4322 4.4586 4.4735 4.9254 4.9318 5.4103 5.4705 5.5127 5.5155 6.7774 6.8100 7.7285 7.7323 8.1577 8.1630 8.2130 8.2425 8.6387 8.6918 k = 0.0000 0.0000 0.2069 ( 5862 PWs) bands (ev): -8.8620 -8.8619 -7.4090 -7.4086 -7.3663 -7.3659 -7.3541 -7.3540 -2.5709 -2.5645 -0.5554 -0.5149 0.6575 0.7096 0.7178 0.8131 1.1215 1.1522 1.3020 1.3064 1.4409 1.5485 2.4730 2.5153 2.5476 2.5497 2.7084 2.7616 2.9456 2.9569 3.0016 3.0100 3.8305 3.8518 3.9097 3.9686 4.0106 4.0452 4.0825 4.1217 4.1831 4.3114 4.3717 4.4421 4.4640 4.4808 4.8596 4.8624 5.3815 5.4450 5.4961 5.4962 6.8472 6.8851 7.7485 7.7505 8.1647 8.1691 8.2356 8.2630 8.7088 8.7667 k = 0.0000 0.0000 0.2276 ( 5862 PWs) bands (ev): -8.8475 -8.8474 -7.4207 -7.4205 -7.3750 -7.3746 -7.3572 -7.3571 -2.5543 -2.5472 -0.5832 -0.5423 0.6468 0.6964 0.7266 0.8205 1.1193 1.1425 1.3417 1.3504 1.4825 1.5903 2.4636 2.4992 2.5275 2.5368 2.6804 2.7315 2.9432 2.9590 3.0082 3.0148 3.8263 3.8529 3.9149 3.9712 4.0126 4.0469 4.0798 4.1180 4.1732 4.3049 4.3827 4.4518 4.4695 4.4883 4.7982 4.7989 5.3489 5.4112 5.4818 5.4828 6.9113 6.9544 7.7647 7.7652 8.1738 8.1772 8.2614 8.2859 8.7826 8.8447 k = 0.0000 0.0000 0.2483 ( 5866 PWs) bands (ev): -8.8316 -8.8315 -7.4338 -7.4338 -7.3843 -7.3839 -7.3603 -7.3600 -2.5364 -2.5286 -0.6127 -0.5720 0.6353 0.6830 0.7408 0.8319 1.1095 1.1285 1.3851 1.3949 1.5268 1.6338 2.4558 2.4759 2.5042 2.5284 2.6534 2.7030 2.9410 2.9601 3.0148 3.0193 3.8235 3.8542 3.9200 3.9738 4.0154 4.0479 4.0775 4.1147 4.1653 4.2989 4.3940 4.4606 4.4748 4.4955 4.7402 4.7442 5.3140 5.3735 5.4688 5.4720 6.9693 7.0176 7.7745 7.7780 8.1853 8.1875 8.2900 8.3111 8.8580 8.9236 k = 0.0000 0.0000 0.2689 ( 5868 PWs) bands (ev): -8.8145 -8.8144 -7.4482 -7.4480 -7.3940 -7.3936 -7.3635 -7.3630 -2.5174 -2.5088 -0.6437 -0.6036 0.6245 0.6705 0.7581 0.8460 1.0935 1.1101 1.4307 1.4399 1.5737 1.6791 2.4462 2.4495 2.4780 2.5236 2.6287 2.6772 2.9388 2.9606 3.0209 3.0234 3.8220 3.8558 3.9248 3.9765 4.0192 4.0480 4.0753 4.1120 4.1595 4.2934 4.4050 4.4665 4.4807 4.5016 4.6898 4.6968 5.2781 5.3343 5.4564 5.4620 7.0211 7.0743 7.7798 7.7866 8.1994 8.2003 8.3209 8.3382 8.9330 9.0012 k = 0.0000 0.0000 0.2896 ( 5864 PWs) bands (ev): -8.7963 -8.7962 -7.4636 -7.4633 -7.4040 -7.4036 -7.3667 -7.3661 -2.4972 -2.4880 -0.6760 -0.6367 0.6152 0.6594 0.7771 0.8615 1.0723 1.0874 1.4777 1.4850 1.6230 1.7261 2.4117 2.4378 2.4559 2.5215 2.6071 2.6546 2.9366 2.9606 3.0262 3.0268 3.8222 3.8576 3.9290 3.9792 4.0240 4.0470 4.0734 4.1102 4.1562 4.2888 4.4150 4.4659 4.4887 4.5056 4.6487 4.6583 5.2424 5.2950 5.4444 5.4521 7.0669 7.1244 7.7805 7.7909 8.2159 8.2163 8.3534 8.3671 9.0053 9.0754 k = 0.0000 0.0000 0.3103 ( 5864 PWs) bands (ev): -8.7768 -8.7767 -7.4800 -7.4795 -7.4144 -7.4140 -7.3702 -7.3694 -2.4760 -2.4661 -0.7094 -0.6712 0.6079 0.6500 0.7963 0.8772 1.0466 1.0606 1.5253 1.5302 1.6746 1.7747 2.3741 2.4084 2.4514 2.5215 2.5886 2.6352 2.9344 2.9602 3.0293 3.0304 3.8239 3.8596 3.9325 3.9820 4.0297 4.0450 4.0717 4.1093 4.1555 4.2850 4.4221 4.4571 4.4982 4.5066 4.6194 4.6305 5.2077 5.2566 5.4326 5.4421 7.1070 7.1681 7.7768 7.7907 8.2342 8.2357 8.3868 8.3970 9.0733 9.1442 k = 0.0000 0.0000 0.3310 ( 5860 PWs) bands (ev): -8.7562 -8.7561 -7.4970 -7.4965 -7.4250 -7.4246 -7.3739 -7.3730 -2.4538 -2.4432 -0.7437 -0.7068 0.6028 0.6425 0.8142 0.8917 1.0174 1.0302 1.5732 1.5753 1.7283 1.8249 2.3348 2.3742 2.4525 2.5234 2.5729 2.6186 2.9320 2.9594 3.0307 3.0333 3.8270 3.8620 3.9352 3.9846 4.0365 4.0422 4.0704 4.1092 4.1574 4.2823 4.4237 4.4402 4.5056 4.5083 4.6031 4.6139 5.1750 5.2200 5.4208 5.4320 7.1416 7.2057 7.7688 7.7861 8.2552 8.2578 8.4204 8.4274 9.1355 9.2060 k = 0.0000 0.0000 0.3517 ( 5864 PWs) bands (ev): -8.7346 -8.7345 -7.5148 -7.5142 -7.4358 -7.4354 -7.3780 -7.3770 -2.4307 -2.4194 -0.7788 -0.7432 0.6003 0.6371 0.8293 0.9034 0.9859 0.9970 1.6203 1.6212 1.7837 1.8765 2.2956 2.3399 2.4558 2.5269 2.5598 2.6044 2.9294 2.9583 3.0310 3.0347 3.8317 3.8645 3.9365 3.9870 4.0388 4.0439 4.0694 4.1097 4.1623 4.2810 4.4178 4.4179 4.5067 4.5184 4.5975 4.6060 5.1451 5.1859 5.4089 5.4218 7.1712 7.2376 7.7566 7.7773 8.2787 8.2821 8.4532 8.4576 9.1910 9.2601 k = 0.0000 0.0000 0.3724 ( 5872 PWs) bands (ev): -8.7119 -8.7118 -7.5331 -7.5325 -7.4466 -7.4462 -7.3824 -7.3814 -2.4068 -2.3947 -0.8145 -0.7803 0.6003 0.6337 0.8392 0.9088 0.9549 0.9627 1.6651 1.6692 1.8405 1.9294 2.2580 2.3071 2.4603 2.5317 2.5494 2.5924 2.9267 2.9568 3.0299 3.0345 3.8376 3.8673 3.9362 3.9890 4.0356 4.0518 4.0690 4.1103 4.1702 4.2811 4.3930 4.4067 4.5121 4.5283 4.5981 4.6034 5.1186 5.1552 5.3971 5.4116 7.1962 7.2642 7.7406 7.7642 8.3044 8.3084 8.4845 8.4868 9.2394 9.3059 k = 0.0000 0.0000 0.3931 ( 5858 PWs) bands (ev): -8.6882 -8.6881 -7.5520 -7.5513 -7.4573 -7.4570 -7.3873 -7.3862 -2.3820 -2.3692 -0.8506 -0.8178 0.6030 0.6321 0.8407 0.8977 0.9301 0.9347 1.7097 1.7169 1.8985 1.9831 2.2231 2.2769 2.4650 2.5376 2.5421 2.5823 2.9237 2.9551 3.0275 3.0328 3.8447 3.8704 3.9342 3.9905 4.0331 4.0594 4.0699 4.1110 4.1812 4.2830 4.3687 4.3943 4.5203 4.5377 4.6017 4.6036 5.0961 5.1286 5.3855 5.4013 7.2170 7.2860 7.7208 7.7471 8.3319 8.3365 8.5136 8.5141 9.2808 9.3438 k = 0.0000 0.0000 0.4138 ( 5866 PWs) bands (ev): -8.6636 -8.6635 -7.5713 -7.5706 -7.4680 -7.4677 -7.3926 -7.3915 -2.3564 -2.3430 -0.8871 -0.8557 0.6086 0.6317 0.8282 0.8679 0.9041 0.9275 1.7539 1.7643 1.9573 2.0374 2.1918 2.2500 2.4690 2.5386 2.5442 2.5743 2.9204 2.9530 3.0236 3.0295 3.8527 3.8735 3.9303 3.9914 4.0317 4.0645 4.0737 4.1113 4.1954 4.2868 4.3467 4.3835 4.5294 4.5460 4.6048 4.6067 5.0782 5.1066 5.3739 5.3912 7.2338 7.3032 7.6972 7.7261 8.3610 8.3660 8.5388 8.5395 9.3156 9.3742 k = 0.0000 0.0000 0.4344 ( 5868 PWs) bands (ev): -8.6381 -8.6381 -7.5910 -7.5903 -7.4785 -7.4782 -7.3984 -7.3972 -2.3301 -2.3161 -0.9238 -0.8937 0.6170 0.6315 0.8003 0.8349 0.8864 0.9191 1.7978 1.8112 2.0162 2.0918 2.1648 2.2263 2.4719 2.5396 2.5509 2.5688 2.9169 2.9506 3.0182 3.0247 3.8612 3.8768 3.9251 3.9918 4.0317 4.0667 4.0806 4.1113 4.2128 4.2929 4.3283 4.3757 4.5382 4.5527 4.6067 4.6124 5.0650 5.0896 5.3626 5.3812 7.2470 7.3162 7.6701 7.7010 8.3911 8.3965 8.5602 8.5618 9.3443 9.3980 k = 0.0000 0.0000 0.4551 ( 5866 PWs) bands (ev): -8.6118 -8.6118 -7.6110 -7.6103 -7.4887 -7.4884 -7.4047 -7.4035 -2.3031 -2.2885 -0.9607 -0.9319 0.6281 0.6295 0.7634 0.8048 0.8706 0.9055 1.8413 1.8575 2.0736 2.1431 2.1458 2.2056 2.4743 2.5447 2.5563 2.5674 2.9131 2.9478 3.0116 3.0187 3.8698 3.8801 3.9195 3.9916 4.0328 4.0682 4.0876 4.1108 4.2333 4.3014 4.3149 4.3712 4.5459 4.5570 4.6092 4.6189 5.0566 5.0778 5.3516 5.3715 7.2567 7.3254 7.6393 7.6721 8.4219 8.4276 8.5777 8.5798 9.3678 9.4159 k = 0.0000 0.0000 0.4758 ( 5852 PWs) bands (ev): -8.5847 -8.5847 -7.6313 -7.6307 -7.4987 -7.4984 -7.4114 -7.4102 -2.2753 -2.2602 -0.9977 -0.9702 0.6226 0.6417 0.7235 0.7820 0.8520 0.8861 1.8842 1.9031 2.1073 2.1475 2.1820 2.2034 2.4778 2.5530 2.5589 2.5716 2.9091 2.9446 3.0038 3.0116 3.8773 3.8836 3.9149 3.9909 4.0351 4.0697 4.0932 4.1099 4.2566 4.3074 4.3126 4.3699 4.5524 4.5586 4.6129 4.6265 5.0529 5.0709 5.3410 5.3621 7.2629 7.3307 7.6050 7.6393 8.4529 8.4590 8.5908 8.5930 9.3867 9.4286 k = 0.0000 0.0000 0.4965 ( 5852 PWs) bands (ev): -8.5570 -8.5570 -7.6519 -7.6513 -7.5082 -7.5079 -7.4186 -7.4174 -2.2469 -2.2312 -1.0348 -1.0084 0.6075 0.6545 0.6863 0.7702 0.8289 0.8614 1.9262 1.9478 2.0943 2.1647 2.1997 2.2537 2.4840 2.5618 2.5634 2.5786 2.9048 2.9411 2.9949 3.0036 3.8820 3.8869 3.9135 3.9898 4.0380 4.0714 4.0969 4.1087 4.2815 4.3072 4.3264 4.3711 4.5578 4.5578 4.6178 4.6352 5.0535 5.0687 5.3309 5.3531 7.2655 7.3322 7.5670 7.6025 8.4834 8.4899 8.5992 8.6012 9.4016 9.4367 k = 0.0000 0.0000 0.5172 ( 5860 PWs) bands (ev): -8.5287 -8.5286 -7.6728 -7.6722 -7.5172 -7.5170 -7.4262 -7.4251 -2.2178 -2.2017 -1.0720 -1.0467 0.5840 0.6342 0.6851 0.7688 0.8014 0.8334 1.9664 1.9914 2.0758 2.1446 2.2566 2.3042 2.4942 2.5672 2.5755 2.5863 2.9003 2.9371 2.9853 2.9951 3.8829 3.8902 3.9166 3.9883 4.0413 4.0732 4.0987 4.1071 4.3020 4.3200 4.3428 4.3741 4.5553 4.5630 4.6238 4.6453 5.0576 5.0705 5.3213 5.3446 7.2646 7.3299 7.5254 7.5618 8.5128 8.5199 8.6027 8.6045 9.4130 9.4407 k = 0.0000 0.0000 0.5379 ( 5858 PWs) bands (ev): -8.4998 -8.4997 -7.6939 -7.6934 -7.5257 -7.5256 -7.4343 -7.4332 -2.1881 -2.1715 -1.1091 -1.0848 0.5550 0.5955 0.7054 0.7681 0.7707 0.8103 2.0028 2.0332 2.0559 2.1244 2.3127 2.3522 2.5088 2.5751 2.5888 2.5948 2.8955 2.9328 2.9752 2.9864 3.8817 3.8935 3.9229 3.9866 4.0449 4.0751 4.0990 4.1054 4.3150 4.3473 4.3612 4.3781 4.5528 4.5692 4.6309 4.6570 5.0649 5.0758 5.3124 5.3367 7.2598 7.3236 7.4803 7.5173 8.5403 8.5480 8.6017 8.6030 9.4215 9.4409 k = 0.0000 0.0000 0.5586 ( 5864 PWs) bands (ev): -8.4704 -8.4703 -7.7152 -7.7148 -7.5336 -7.5335 -7.4427 -7.4417 -2.1576 -2.1407 -1.1463 -1.1229 0.5235 0.5569 0.7202 0.7452 0.7468 0.8134 2.0273 2.0310 2.0762 2.1112 2.3673 2.3968 2.5276 2.5839 2.6035 2.6051 2.8907 2.9282 2.9649 2.9777 3.8807 3.8966 3.9303 3.9846 4.0486 4.0771 4.0986 4.1036 4.3291 4.3781 4.3803 4.3831 4.5516 4.5777 4.6394 4.6706 5.0746 5.0838 5.3041 5.3292 7.2508 7.3130 7.4318 7.4692 8.5650 8.5728 8.5965 8.5979 9.4273 9.4378 k = 0.0000 0.0000 0.5793 ( 5860 PWs) bands (ev): -8.4407 -8.4405 -7.7368 -7.7364 -7.5409 -7.5408 -7.4515 -7.4506 -2.1266 -2.1093 -1.1835 -1.1610 0.4915 0.5198 0.6928 0.7084 0.7660 0.8335 2.0044 2.0229 2.1161 2.1218 2.4198 2.4366 2.5501 2.5915 2.6190 2.6198 2.8857 2.9232 2.9546 2.9694 3.8809 3.8997 3.9378 3.9824 4.0523 4.0792 4.0982 4.1017 4.3448 4.3856 4.4018 4.4088 4.5536 4.5896 4.6500 4.6868 5.0861 5.0939 5.2965 5.3222 7.2375 7.2978 7.3803 7.4179 8.5831 8.5832 8.5905 8.6003 9.4311 9.4326 k = 0.0000 0.0000 0.5999 ( 5856 PWs) bands (ev): -8.4106 -8.4105 -7.7587 -7.7583 -7.5474 -7.5474 -7.4605 -7.4597 -2.0949 -2.0773 -1.2208 -1.1990 0.4604 0.4849 0.6552 0.6682 0.7970 0.8602 1.9737 1.9946 2.1509 2.1549 2.4699 2.4704 2.5758 2.5969 2.6363 2.6381 2.8809 2.9179 2.9444 2.9616 3.8828 3.9028 3.9448 3.9801 4.0558 4.0814 4.0983 4.0999 4.3605 4.3884 4.4212 4.4374 4.5604 4.6055 4.6643 4.7064 5.0989 5.1056 5.2895 5.3156 7.2193 7.2774 7.3262 7.3642 8.5726 8.5746 8.6039 8.6164 9.4269 9.4335 k = 0.0000 0.0000 0.6206 ( 5852 PWs) bands (ev): -8.3803 -8.3801 -7.7808 -7.7805 -7.5532 -7.5532 -7.4698 -7.4690 -2.0625 -2.0447 -1.2580 -1.2369 0.4309 0.4525 0.6164 0.6270 0.8316 0.8912 1.9391 1.9564 2.1847 2.1924 2.4970 2.5170 2.6002 2.6039 2.6559 2.6583 2.8761 2.9125 2.9347 2.9546 3.8865 3.9059 3.9513 3.9775 4.0592 4.0837 4.0982 4.0991 4.3744 4.3902 4.4384 4.4618 4.5734 4.6259 4.6839 4.7300 5.1124 5.1183 5.2831 5.3094 7.1959 7.2509 7.2705 7.3094 8.5586 8.5611 8.6153 8.6292 9.4225 9.4354 k = 0.0000 0.0000 0.6413 ( 5840 PWs) bands (ev): -8.3498 -8.3496 -7.8033 -7.8031 -7.5582 -7.5581 -7.4791 -7.4784 -2.0295 -2.0116 -1.2954 -1.2749 0.4037 0.4229 0.5777 0.5861 0.8692 0.9257 1.9006 1.9128 2.2191 2.2286 2.5165 2.5605 2.6023 2.6333 2.6764 2.6801 2.8717 2.9071 2.9255 2.9484 3.8918 3.9089 3.9570 3.9748 4.0623 4.0861 4.0965 4.1007 4.3852 4.3912 4.4522 4.4804 4.5934 4.6507 4.7099 4.7579 5.1264 5.1316 5.2771 5.3035 7.1665 7.2146 7.2161 7.2567 8.5439 8.5467 8.6213 8.6366 9.4212 9.4381 k = 0.0000 0.0000 0.6620 ( 5836 PWs) bands (ev): -8.3193 -8.3190 -7.8261 -7.8259 -7.5623 -7.5623 -7.4884 -7.4878 -1.9960 -1.9778 -1.3328 -1.3128 0.3791 0.3963 0.5399 0.5462 0.9094 0.9632 1.8587 1.8654 2.2528 2.2634 2.5298 2.5937 2.6095 2.6626 2.6965 2.7025 2.8676 2.9019 2.9169 2.9430 3.8985 3.9120 3.9619 3.9719 4.0652 4.0888 4.0950 4.1028 4.3919 4.3930 4.4620 4.4926 4.6204 4.6796 4.7420 4.7897 5.1404 5.1451 5.2715 5.2976 7.1288 7.1619 7.1702 7.2103 8.5296 8.5326 8.6218 8.6383 9.4240 9.4427 k = 0.0000 0.0000 0.6827 ( 5836 PWs) bands (ev): -8.2888 -8.2885 -7.8493 -7.8492 -7.5656 -7.5655 -7.4977 -7.4972 -1.9618 -1.9435 -1.3702 -1.3507 0.3574 0.3729 0.5037 0.5081 0.9522 1.0034 1.8136 1.8149 2.2853 2.2969 2.5380 2.5966 2.6417 2.6906 2.7155 2.7243 2.8641 2.8971 2.9091 2.9383 3.9063 3.9152 3.9660 3.9689 4.0678 4.0916 4.0935 4.1051 4.3927 4.3985 4.4678 4.4987 4.6537 4.7120 4.7784 4.8244 5.1540 5.1585 5.2661 5.2918 7.0812 7.1160 7.1170 7.1679 8.5168 8.5198 8.6175 8.6346 9.4310 9.4497 k = 0.0000 0.0000 0.7034 ( 5838 PWs) bands (ev): -8.2583 -8.2580 -7.8729 -7.8729 -7.5679 -7.5678 -7.5068 -7.5064 -1.9271 -1.9087 -1.4078 -1.3886 0.3389 0.3530 0.4696 0.4722 0.9973 1.0462 1.7620 1.7660 2.3164 2.3289 2.5419 2.5930 2.6746 2.7165 2.7327 2.7446 2.8614 2.8931 2.9021 2.9341 3.9148 3.9184 3.9657 3.9693 4.0702 4.0921 4.0946 4.1076 4.3940 4.4029 4.4698 4.4998 4.6919 4.7474 4.8166 4.8601 5.1671 5.1715 5.2609 5.2858 7.0292 7.0632 7.0734 7.1254 8.5063 8.5090 8.6090 8.6263 9.4415 9.4589 k = 0.0000 0.0000 0.7241 ( 5830 PWs) bands (ev): -8.2280 -8.2277 -7.8971 -7.8970 -7.5693 -7.5692 -7.5156 -7.5153 -1.8918 -1.8734 -1.4454 -1.4265 0.3238 0.3366 0.4380 0.4391 1.0446 1.0911 1.7073 1.7161 2.3460 2.3594 2.5423 2.5871 2.7038 2.7396 2.7477 2.7625 2.8595 2.8901 2.8959 2.9303 3.9216 3.9236 3.9625 3.9718 4.0723 4.0907 4.0977 4.1099 4.3960 4.4071 4.4686 4.4970 4.7332 4.7847 4.8541 4.8949 5.1795 5.1839 5.2558 5.2796 6.9789 7.0124 7.0311 7.0819 8.4987 8.5008 8.5974 8.6143 9.4541 9.4697 k = 0.0000 0.0000 0.7448 ( 5836 PWs) bands (ev): -8.1979 -8.1976 -7.9217 -7.9216 -7.5697 -7.5696 -7.5241 -7.5238 -1.8560 -1.8377 -1.4831 -1.4644 0.3123 0.3239 0.4089 0.4094 1.0939 1.1381 1.6513 1.6646 2.3739 2.3884 2.5395 2.5791 2.7288 2.7594 2.7603 2.7775 2.8587 2.8883 2.8906 2.9266 3.9249 3.9324 3.9592 3.9733 4.0742 4.0894 4.1007 4.1119 4.3991 4.4117 4.4650 4.4916 4.7758 4.8227 4.8882 4.9266 5.1908 5.1955 5.2507 5.2732 6.9334 6.9672 6.9891 7.0384 8.4945 8.4957 8.5838 8.5997 9.4674 9.4810 k = 0.0000 0.0000 0.7654 ( 5834 PWs) bands (ev): -8.1682 -8.1678 -7.9469 -7.9467 -7.5691 -7.5690 -7.5320 -7.5318 -1.8198 -1.8015 -1.5209 -1.5023 0.3045 0.3149 0.3821 0.3839 1.1451 1.1869 1.5943 1.6118 2.4000 2.4157 2.5338 2.5689 2.7492 2.7704 2.7757 2.7892 2.8591 2.8861 2.8882 2.9228 3.9283 3.9408 3.9558 3.9739 4.0760 4.0881 4.1036 4.1133 4.4032 4.4171 4.4596 4.4844 4.8177 4.8602 4.9167 4.9528 5.2009 5.2061 5.2458 5.2665 6.8951 6.9296 6.9487 6.9964 8.4937 8.4937 8.5692 8.5837 9.4803 9.4920 k = 0.0000 0.0000 0.7861 ( 5828 PWs) bands (ev): -8.1388 -8.1384 -7.9727 -7.9724 -7.5676 -7.5675 -7.5394 -7.5393 -1.7833 -1.7649 -1.5587 -1.5402 0.3005 0.3099 0.3589 0.3619 1.1979 1.2373 1.5367 1.5581 2.4243 2.4414 2.5254 2.5567 2.7649 2.7781 2.7882 2.7976 2.8609 2.8822 2.8898 2.9187 3.9317 3.9486 3.9524 3.9736 4.0777 4.0867 4.1064 4.1142 4.4084 4.4235 4.4528 4.4759 4.8570 4.8955 4.9375 4.9717 5.2097 5.2158 5.2412 5.2597 6.8658 6.9013 6.9119 6.9579 8.4949 8.4963 8.5544 8.5671 9.4920 9.5020 k = 0.0000 0.0000 0.8068 ( 5828 PWs) bands (ev): -8.1098 -8.1094 -7.9990 -7.9987 -7.5651 -7.5650 -7.5461 -7.5461 -1.7463 -1.7280 -1.5964 -1.5781 0.3003 0.3087 0.3394 0.3436 1.2521 1.2890 1.4789 1.5039 2.4466 2.4654 2.5144 2.5425 2.7759 2.7833 2.7971 2.8029 2.8638 2.8786 2.8932 2.9140 3.9351 3.9490 3.9555 3.9722 4.0793 4.0853 4.1089 4.1143 4.4146 4.4309 4.4452 4.4668 4.8917 4.9270 4.9488 4.9814 5.2172 5.2244 5.2368 5.2529 6.8469 6.8806 6.8838 6.9248 8.4990 8.5021 8.5401 8.5509 9.5022 9.5110 k = 0.0000 0.0000 0.8275 ( 5828 PWs) bands (ev): -8.0813 -8.0809 -8.0259 -8.0256 -7.5617 -7.5616 -7.5521 -7.5521 -1.7091 -1.6908 -1.6341 -1.6158 0.3041 0.3115 0.3237 0.3290 1.3076 1.3418 1.4213 1.4495 2.4669 2.4875 2.5009 2.5261 2.7827 2.7860 2.8027 2.8054 2.8674 2.8750 2.8978 2.9088 3.9386 3.9455 3.9613 3.9697 4.0808 4.0838 4.1110 4.1138 4.4216 4.4372 4.4391 4.4573 4.9199 4.9495 4.9530 4.9814 5.2233 5.2322 5.2327 5.2461 6.8391 6.8570 6.8777 6.8993 8.5060 8.5108 8.5269 8.5357 9.5109 9.5189 k = 0.0000 0.0000 0.8482 ( 5840 PWs) bands (ev): -8.0533 -8.0533 -8.0530 -8.0530 -7.5573 -7.5573 -7.5573 -7.5573 -1.6717 -1.6717 -1.6534 -1.6534 0.3119 0.3119 0.3183 0.3183 1.3641 1.3641 1.3954 1.3954 2.4850 2.4850 2.5078 2.5078 2.7859 2.7859 2.8053 2.8053 2.8713 2.8713 2.9032 2.9032 3.9420 3.9420 3.9660 3.9660 4.0823 4.0823 4.1127 4.1127 4.4292 4.4292 4.4480 4.4480 4.9396 4.9396 4.9715 4.9715 5.2283 5.2283 5.2393 5.2393 6.8427 6.8427 6.8831 6.8831 8.5154 8.5154 8.5222 8.5222 9.5182 9.5182 k = 0.0000 0.0000 0.8482 ( 5840 PWs) bands (ev): -8.0533 -8.0533 -8.0530 -8.0530 -7.5573 -7.5573 -7.5573 -7.5573 -1.6717 -1.6717 -1.6534 -1.6534 0.3119 0.3119 0.3183 0.3183 1.3641 1.3641 1.3954 1.3954 2.4850 2.4850 2.5078 2.5078 2.7859 2.7859 2.8053 2.8053 2.8713 2.8713 2.9032 2.9032 3.9420 3.9420 3.9660 3.9660 4.0823 4.0823 4.1127 4.1127 4.4292 4.4292 4.4480 4.4480 4.9396 4.9396 4.9715 4.9715 5.2283 5.2283 5.2393 5.2393 6.8427 6.8427 6.8831 6.8831 8.5154 8.5154 8.5222 8.5222 9.5182 9.5182 k =-0.0121 0.0166 0.8482 ( 5828 PWs) bands (ev): -8.0534 -8.0534 -8.0531 -8.0531 -7.5573 -7.5573 -7.5572 -7.5572 -1.6707 -1.6707 -1.6524 -1.6524 0.3126 0.3126 0.3189 0.3189 1.3645 1.3645 1.3958 1.3958 2.4829 2.4829 2.5065 2.5065 2.7858 2.7858 2.8057 2.8057 2.8703 2.8703 2.9025 2.9025 3.9411 3.9411 3.9665 3.9665 4.0822 4.0822 4.1121 4.1122 4.4283 4.4283 4.4488 4.4488 4.9392 4.9392 4.9712 4.9712 5.2265 5.2265 5.2377 5.2377 6.8448 6.8448 6.8853 6.8853 8.5177 8.5177 8.5249 8.5250 9.5134 9.5134 k =-0.0242 0.0332 0.8482 ( 5824 PWs) bands (ev): -8.0539 -8.0539 -8.0535 -8.0535 -7.5573 -7.5573 -7.5571 -7.5571 -1.6679 -1.6679 -1.6494 -1.6494 0.3147 0.3147 0.3208 0.3208 1.3658 1.3658 1.3968 1.3968 2.4766 2.4766 2.5023 2.5024 2.7855 2.7855 2.8068 2.8068 2.8675 2.8675 2.9002 2.9002 3.9387 3.9387 3.9676 3.9676 4.0816 4.0816 4.1106 4.1106 4.4258 4.4259 4.4508 4.4508 4.9379 4.9379 4.9702 4.9702 5.2209 5.2210 5.2329 5.2330 6.8512 6.8512 6.8918 6.8918 8.5243 8.5243 8.5328 8.5329 9.5045 9.5045 k =-0.0363 0.0498 0.8482 ( 5826 PWs) bands (ev): -8.0546 -8.0546 -8.0543 -8.0543 -7.5572 -7.5572 -7.5569 -7.5569 -1.6631 -1.6631 -1.6445 -1.6445 0.3182 0.3182 0.3241 0.3241 1.3679 1.3679 1.3985 1.3985 2.4666 2.4666 2.4952 2.4953 2.7850 2.7850 2.8083 2.8083 2.8631 2.8631 2.8964 2.8965 3.9350 3.9350 3.9689 3.9689 4.0805 4.0806 4.1080 4.1081 4.4223 4.4224 4.4532 4.4533 4.9357 4.9357 4.9684 4.9685 5.2121 5.2121 5.2251 5.2252 6.8617 6.8617 6.9026 6.9026 8.5346 8.5346 8.5451 8.5452 9.4934 9.4934 k =-0.0484 0.0663 0.8482 ( 5826 PWs) bands (ev): -8.0557 -8.0557 -8.0553 -8.0553 -7.5570 -7.5570 -7.5567 -7.5567 -1.6566 -1.6566 -1.6377 -1.6377 0.3230 0.3230 0.3287 0.3287 1.3708 1.3708 1.4008 1.4008 2.4533 2.4533 2.4851 2.4851 2.7841 2.7842 2.8095 2.8096 2.8577 2.8577 2.8913 2.8914 3.9307 3.9307 3.9702 3.9702 4.0791 4.0791 4.1048 4.1048 4.4181 4.4182 4.4556 4.4557 4.9327 4.9327 4.9661 4.9661 5.2002 5.2002 5.2146 5.2146 6.8764 6.8764 6.9177 6.9177 8.5478 8.5478 8.5607 8.5607 9.4800 9.4800 k =-0.0605 0.0829 0.8482 ( 5838 PWs) bands (ev): -8.0571 -8.0571 -8.0567 -8.0567 -7.5566 -7.5566 -7.5562 -7.5562 -1.6484 -1.6484 -1.6292 -1.6292 0.3291 0.3291 0.3348 0.3348 1.3744 1.3744 1.4039 1.4039 2.4371 2.4371 2.4718 2.4718 2.7825 2.7826 2.8098 2.8098 2.8520 2.8520 2.8851 2.8852 3.9259 3.9259 3.9712 3.9713 4.0772 4.0773 4.1011 4.1011 4.4132 4.4133 4.4575 4.4576 4.9290 4.9290 4.9630 4.9630 5.1858 5.1858 5.2015 5.2015 6.8953 6.8953 6.9371 6.9371 8.5623 8.5623 8.5781 8.5781 9.4641 9.4641 k =-0.0726 0.0995 0.8482 ( 5842 PWs) bands (ev): -8.0589 -8.0589 -8.0585 -8.0585 -7.5560 -7.5560 -7.5556 -7.5556 -1.6387 -1.6387 -1.6191 -1.6191 0.3363 0.3363 0.3425 0.3425 1.3787 1.3787 1.4076 1.4076 2.4183 2.4184 2.4556 2.4556 2.7797 2.7797 2.8081 2.8082 2.8473 2.8473 2.8782 2.8782 3.9210 3.9210 3.9720 3.9720 4.0750 4.0750 4.0972 4.0973 4.4076 4.4077 4.4587 4.4588 4.9246 4.9246 4.9594 4.9594 5.1694 5.1694 5.1865 5.1865 6.9181 6.9181 6.9605 6.9605 8.5767 8.5767 8.5956 8.5956 9.4458 9.4458 k =-0.0847 0.1161 0.8482 ( 5846 PWs) bands (ev): -8.0611 -8.0611 -8.0607 -8.0607 -7.5552 -7.5552 -7.5547 -7.5547 -1.6275 -1.6275 -1.6075 -1.6075 0.3446 0.3446 0.3519 0.3519 1.3836 1.3836 1.4121 1.4121 2.3973 2.3974 2.4366 2.4367 2.7748 2.7748 2.8036 2.8036 2.8448 2.8448 2.8710 2.8710 3.9160 3.9161 3.9723 3.9724 4.0723 4.0724 4.0933 4.0934 4.4012 4.4013 4.4589 4.4590 4.9196 4.9196 4.9552 4.9552 5.1515 5.1515 5.1699 5.1699 6.9448 6.9448 6.9878 6.9878 8.5893 8.5893 8.6115 8.6115 9.4252 9.4252 k =-0.0968 0.1327 0.8482 ( 5842 PWs) bands (ev): -8.0638 -8.0638 -8.0634 -8.0634 -7.5540 -7.5540 -7.5535 -7.5535 -1.6152 -1.6152 -1.5947 -1.5947 0.3541 0.3541 0.3631 0.3631 1.3890 1.3890 1.4173 1.4173 2.3744 2.3744 2.4152 2.4152 2.7671 2.7672 2.7964 2.7964 2.8445 2.8445 2.8643 2.8643 3.9113 3.9113 3.9724 3.9725 4.0694 4.0695 4.0896 4.0897 4.3940 4.3941 4.4580 4.4581 4.9141 4.9141 4.9506 4.9506 5.1328 5.1328 5.1523 5.1523 6.9751 6.9751 7.0189 7.0189 8.5985 8.5985 8.6241 8.6241 9.4027 9.4027 k =-0.1089 0.1493 0.8482 ( 5842 PWs) bands (ev): -8.0670 -8.0670 -8.0666 -8.0666 -7.5524 -7.5524 -7.5518 -7.5518 -1.6018 -1.6018 -1.5809 -1.5809 0.3647 0.3647 0.3760 0.3760 1.3947 1.3947 1.4232 1.4232 2.3498 2.3498 2.3916 2.3916 2.7565 2.7565 2.7871 2.7871 2.8454 2.8454 2.8588 2.8588 3.9069 3.9069 3.9722 3.9722 4.0664 4.0665 4.0861 4.0862 4.3859 4.3860 4.4556 4.4557 4.9081 4.9081 4.9455 4.9455 5.1136 5.1136 5.1340 5.1341 7.0087 7.0087 7.0534 7.0534 8.6029 8.6029 8.6319 8.6319 9.3786 9.3787 k =-0.1210 0.1659 0.8482 ( 5834 PWs) bands (ev): -8.0708 -8.0708 -8.0704 -8.0704 -7.5502 -7.5502 -7.5496 -7.5496 -1.5876 -1.5876 -1.5662 -1.5662 0.3767 0.3767 0.3907 0.3907 1.4007 1.4007 1.4299 1.4299 2.3237 2.3237 2.3661 2.3661 2.7432 2.7432 2.7758 2.7758 2.8464 2.8464 2.8556 2.8556 3.9028 3.9029 3.9717 3.9717 4.0635 4.0635 4.0828 4.0828 4.3770 4.3771 4.4519 4.4520 4.9018 4.9018 4.9401 4.9402 5.0944 5.0944 5.1156 5.1156 7.0453 7.0453 7.0909 7.0909 8.6016 8.6016 8.6337 8.6337 9.3536 9.3536 k =-0.1331 0.1824 0.8482 ( 5830 PWs) bands (ev): -8.0751 -8.0751 -8.0747 -8.0747 -7.5476 -7.5476 -7.5469 -7.5469 -1.5729 -1.5729 -1.5510 -1.5510 0.3900 0.3901 0.4070 0.4071 1.4068 1.4068 1.4373 1.4373 2.2965 2.2965 2.3391 2.3391 2.7279 2.7279 2.7625 2.7625 2.8462 2.8462 2.8554 2.8554 3.8992 3.8993 3.9709 3.9710 4.0606 4.0607 4.0795 4.0796 4.3675 4.3676 4.4467 4.4468 4.8951 4.8951 4.9345 4.9345 5.0757 5.0757 5.0973 5.0974 7.0844 7.0844 7.1310 7.1310 8.5939 8.5939 8.6287 8.6287 9.3280 9.3280 k =-0.1331 0.1824 0.8482 ( 5830 PWs) bands (ev): -8.0751 -8.0751 -8.0747 -8.0747 -7.5476 -7.5476 -7.5469 -7.5469 -1.5729 -1.5729 -1.5510 -1.5510 0.3900 0.3901 0.4070 0.4071 1.4068 1.4068 1.4373 1.4373 2.2965 2.2965 2.3391 2.3391 2.7279 2.7279 2.7625 2.7625 2.8462 2.8462 2.8554 2.8554 3.8992 3.8993 3.9709 3.9710 4.0606 4.0607 4.0795 4.0796 4.3675 4.3676 4.4467 4.4468 4.8951 4.8951 4.9345 4.9345 5.0757 5.0757 5.0973 5.0974 7.0844 7.0844 7.1310 7.1310 8.5939 8.5939 8.6287 8.6287 9.3280 9.3280 k =-0.1419 0.1944 0.8334 ( 5824 PWs) bands (ev): -8.0936 -8.0933 -8.0637 -8.0634 -7.5520 -7.5515 -7.5380 -7.5374 -1.5894 -1.5680 -1.5339 -1.5123 0.4000 0.4026 0.4191 0.4230 1.3794 1.3984 1.4576 1.4733 2.2666 2.2829 2.3093 2.3297 2.7109 2.7175 2.7471 2.7586 2.8368 2.8497 2.8529 2.8640 3.8936 3.9000 3.9682 3.9725 4.0583 4.0594 4.0747 4.0799 4.3540 4.3667 4.4378 4.4460 4.8832 4.8899 4.9255 4.9284 5.0555 5.0684 5.0811 5.0970 7.1104 7.1203 7.1578 7.1693 8.5597 8.5808 8.6255 8.6475 9.2867 9.3327 k =-0.1506 0.2064 0.8186 ( 5831 PWs) bands (ev): -8.1117 -8.1114 -8.0538 -8.0536 -7.5564 -7.5559 -7.5273 -7.5266 -1.6059 -1.5842 -1.4953 -1.4731 0.4129 0.4170 0.4347 0.4411 1.3501 1.3706 1.4965 1.5115 2.2358 2.2616 2.2850 2.3183 2.6909 2.7020 2.7346 2.7543 2.8266 2.8453 2.8590 2.8721 3.8879 3.9011 3.9653 3.9738 4.0558 4.0581 4.0701 4.0804 4.3410 4.3645 4.4286 4.4432 4.8651 4.8771 4.9080 4.9147 5.0405 5.0535 5.0826 5.1009 7.1401 7.1582 7.1909 7.2115 8.5177 8.5418 8.6442 8.6702 9.2462 9.2998 k =-0.1593 0.2183 0.8037 ( 5822 PWs) bands (ev): -8.1292 -8.1289 -8.0455 -8.0454 -7.5608 -7.5603 -7.5154 -7.5147 -1.6222 -1.6002 -1.4565 -1.4339 0.4289 0.4334 0.4536 0.4611 1.3219 1.3430 1.5338 1.5487 2.2049 2.2342 2.2653 2.3046 2.6687 2.6820 2.7250 2.7490 2.8171 2.8413 2.8647 2.8796 3.8822 3.9023 3.9626 3.9751 4.0532 4.0565 4.0667 4.0808 4.3289 4.3610 4.4192 4.4383 4.8420 4.8575 4.8829 4.8932 5.0316 5.0427 5.0908 5.1085 7.1726 7.1961 7.2302 7.2566 8.4712 8.4968 8.6651 8.6937 9.2083 9.2563 k =-0.1681 0.2303 0.7889 ( 5824 PWs) bands (ev): -8.1460 -8.1457 -8.0387 -8.0385 -7.5651 -7.5645 -7.5025 -7.5018 -1.6382 -1.6160 -1.4178 -1.3947 0.4478 0.4518 0.4757 0.4829 1.2950 1.3166 1.5676 1.5837 2.1749 2.2063 2.2454 2.2882 2.6446 2.6590 2.7171 2.7426 2.8087 2.8372 2.8699 2.8863 3.8767 3.9038 3.9600 3.9761 4.0497 4.0543 4.0651 4.0812 4.3178 4.3562 4.4097 4.4312 4.8151 4.8315 4.8535 4.8664 5.0270 5.0365 5.1026 5.1190 7.2064 7.2332 7.2748 7.3040 8.4214 8.4481 8.6857 8.7168 9.1751 9.2168 k =-0.1768 0.2423 0.7741 ( 5835 PWs) bands (ev): -8.1622 -8.1619 -8.0331 -8.0330 -7.5692 -7.5687 -7.4889 -7.4882 -1.6539 -1.6315 -1.3794 -1.3558 0.4685 0.4729 0.5006 0.5066 1.2698 1.2915 1.5970 1.6150 2.1471 2.1804 2.2235 2.2692 2.6190 2.6344 2.7098 2.7354 2.8015 2.8330 2.8748 2.8925 3.8714 3.9054 3.9575 3.9769 4.0446 4.0524 4.0650 4.0814 4.3077 4.3503 4.4001 4.4222 4.7850 4.7998 4.8229 4.8379 5.0246 5.0330 5.1170 5.1319 7.2400 7.2689 7.3230 7.3531 8.3694 8.3970 8.7042 8.7380 9.1491 9.1839 k =-0.1855 0.2543 0.7593 ( 5841 PWs) bands (ev): -8.1776 -8.1773 -8.0288 -8.0286 -7.5733 -7.5727 -7.4748 -7.4739 -1.6692 -1.6467 -1.3415 -1.3174 0.4899 0.4973 0.5275 0.5330 1.2461 1.2680 1.6209 1.6408 2.1227 2.1578 2.1990 2.2477 2.5923 2.6092 2.7029 2.7280 2.7951 2.8286 2.8794 2.8981 3.8665 3.9072 3.9553 3.9775 4.0385 4.0509 4.0658 4.0813 4.2987 4.3434 4.3906 4.4112 4.7523 4.7647 4.7922 4.8101 5.0231 5.0311 5.1333 5.1467 7.2717 7.3025 7.3735 7.4033 8.3165 8.3446 8.7185 8.7551 9.1330 9.1604 k =-0.1943 0.2662 0.7445 ( 5847 PWs) bands (ev): -8.1922 -8.1919 -8.0254 -8.0252 -7.5772 -7.5766 -7.4603 -7.4594 -1.6841 -1.6614 -1.3043 -1.2797 0.5119 0.5245 0.5548 0.5636 1.2243 1.2460 1.6384 1.6591 2.1032 2.1394 2.1721 2.2241 2.5648 2.5839 2.6959 2.7211 2.7893 2.8240 2.8837 2.9032 3.8620 3.9090 3.9534 3.9777 4.0317 4.0498 4.0671 4.0809 4.2908 4.3359 4.3813 4.3986 4.7177 4.7286 4.7624 4.7835 5.0215 5.0299 5.1510 5.1630 7.3002 7.3330 7.4253 7.4542 8.2640 8.2921 8.7265 8.7653 9.1294 9.1495 k =-0.2030 0.2782 0.7297 ( 5851 PWs) bands (ev): -8.2060 -8.2057 -8.0230 -8.0227 -7.5809 -7.5804 -7.4457 -7.4448 -1.6985 -1.6756 -1.2680 -1.2430 0.5347 0.5539 0.5827 0.5979 1.2042 1.2258 1.6488 1.6681 2.0887 2.1256 2.1436 2.1993 2.5371 2.5592 2.6889 2.7151 2.7839 2.8192 2.8878 2.9078 3.8581 3.9110 3.9517 3.9776 4.0244 4.0491 4.0687 4.0802 4.2839 4.3280 4.3721 4.3846 4.6822 4.6934 4.7340 4.7580 5.0195 5.0289 5.1696 5.1805 7.3245 7.3590 7.4775 7.5053 8.2131 8.2408 8.7269 8.7668 9.1395 9.1535 k =-0.2118 0.2902 0.7148 ( 5843 PWs) bands (ev): -8.2189 -8.2187 -8.0213 -8.0210 -7.5844 -7.5839 -7.4312 -7.4302 -1.7123 -1.6893 -1.2330 -1.2074 0.5582 0.5846 0.6119 0.6351 1.1860 1.2073 1.6516 1.6669 2.0752 2.1129 2.1191 2.1760 2.5100 2.5358 2.6819 2.7104 2.7786 2.8143 2.8916 2.9119 3.8547 3.9130 3.9503 3.9770 4.0170 4.0486 4.0704 4.0794 4.2778 4.3200 4.3632 4.3697 4.6470 4.6601 4.7073 4.7335 5.0172 5.0279 5.1888 5.1989 7.3435 7.3796 7.5292 7.5559 8.1651 8.1919 8.7198 8.7593 9.1626 9.1730 k =-0.2205 0.3021 0.7000 ( 5841 PWs) bands (ev): -8.2309 -8.2307 -8.0202 -8.0198 -7.5878 -7.5872 -7.4171 -7.4161 -1.7254 -1.7022 -1.1994 -1.1734 0.5822 0.6156 0.6430 0.6747 1.1697 1.1908 1.6472 1.6560 2.0524 2.0894 2.1144 2.1595 2.4842 2.5143 2.6749 2.7067 2.7733 2.8091 2.8952 2.9157 3.8521 3.9150 3.9491 3.9754 4.0097 4.0484 4.0716 4.0786 4.2720 4.3121 4.3528 4.3564 4.6130 4.6294 4.6823 4.7100 5.0146 5.0268 5.2081 5.2178 7.3566 7.3939 7.5798 7.6053 8.1211 8.1466 8.7072 8.7449 9.1965 9.2059 k =-0.2292 0.3141 0.6852 ( 5841 PWs) bands (ev): -8.2420 -8.2418 -8.0196 -8.0192 -7.5909 -7.5904 -7.4036 -7.4024 -1.7377 -1.7144 -1.1675 -1.1410 0.6066 0.6459 0.6763 0.7163 1.1552 1.1764 1.6363 1.6377 2.0185 2.0619 2.1177 2.1540 2.4606 2.4955 2.6683 2.7040 2.7680 2.8038 2.8986 2.9191 3.8501 3.9169 3.9481 3.9723 4.0031 4.0484 4.0717 4.0786 4.2663 4.3041 4.3387 4.3482 4.5809 4.6018 4.6592 4.6877 5.0118 5.0254 5.2272 5.2370 7.3637 7.4015 7.6284 7.6531 8.0822 8.1059 8.6910 8.7260 9.2388 9.2488 k =-0.2380 0.3261 0.6704 ( 5853 PWs) bands (ev): -8.2521 -8.2519 -8.0194 -8.0189 -7.5938 -7.5932 -7.3907 -7.3895 -1.7492 -1.7258 -1.1376 -1.1107 0.6311 0.6747 0.7118 0.7593 1.1424 1.1643 1.6125 1.6220 1.9791 2.0282 2.1242 2.1570 2.4401 2.4800 2.6622 2.7021 2.7627 2.7984 2.9017 2.9220 3.8487 3.9186 3.9471 3.9676 3.9978 4.0488 4.0705 4.0795 4.2603 4.2952 4.3262 4.3412 4.5515 4.5771 4.6379 4.6666 5.0089 5.0238 5.2458 5.2561 7.3647 7.4025 7.6744 7.6984 8.0489 8.0705 8.6732 8.7049 9.2869 9.2981 k =-0.2467 0.3380 0.6556 ( 5849 PWs) bands (ev): -8.2612 -8.2610 -8.0194 -8.0189 -7.5964 -7.5959 -7.3788 -7.3775 -1.7597 -1.7362 -1.1099 -1.0827 0.6554 0.7016 0.7488 0.8032 1.1313 1.1547 1.5844 1.6041 1.9370 1.9904 2.1306 2.1640 2.4236 2.4684 2.6567 2.7009 2.7574 2.7929 2.9046 2.9247 3.8482 3.9201 3.9456 3.9617 3.9938 4.0496 4.0685 4.0806 4.2539 4.2843 4.3175 4.3353 4.5253 4.5554 4.6188 4.6469 5.0059 5.0222 5.2637 5.2747 7.3603 7.3975 7.7172 7.7407 8.0213 8.0408 8.6553 8.6835 9.3385 9.3508 k =-0.2554 0.3500 0.6407 ( 5853 PWs) bands (ev): -8.2693 -8.2691 -8.0197 -8.0191 -7.5988 -7.5982 -7.3679 -7.3666 -1.7692 -1.7456 -1.0847 -1.0572 0.6793 0.7262 0.7866 0.8472 1.1217 1.1474 1.5547 1.5851 1.8936 1.9503 2.1352 2.1714 2.4120 2.4612 2.6518 2.7001 2.7524 2.7874 2.9073 2.9270 3.8484 3.9212 3.9423 3.9567 3.9907 4.0506 4.0661 4.0815 4.2473 4.2720 4.3120 4.3309 4.5025 4.5364 4.6019 4.6286 5.0031 5.0204 5.2805 5.2923 7.3515 7.3877 7.7562 7.7796 7.9989 8.0168 8.6383 8.6629 9.3911 9.4041 k =-0.2642 0.3620 0.6259 ( 5847 PWs) bands (ev): -8.2764 -8.2762 -8.0200 -8.0194 -7.6008 -7.6003 -7.3581 -7.3568 -1.7776 -1.7539 -1.0623 -1.0346 0.7022 0.7482 0.8245 0.8902 1.1134 1.1424 1.5253 1.5662 1.8503 1.9092 2.1374 2.1769 2.4054 2.4580 2.6476 2.6995 2.7479 2.7819 2.9096 2.9290 3.8494 3.9213 3.9363 3.9548 3.9880 4.0521 4.0638 4.0819 4.2407 4.2600 4.3079 4.3282 4.4834 4.5199 4.5873 4.6119 5.0005 5.0187 5.2960 5.3087 7.3396 7.3747 7.7911 7.8146 7.9810 7.9980 8.6228 8.6438 9.4424 9.4558 k =-0.2729 0.3739 0.6111 ( 5861 PWs) bands (ev): -8.2824 -8.2822 -8.0204 -8.0198 -7.6026 -7.6020 -7.3497 -7.3484 -1.7848 -1.7611 -1.0429 -1.0149 0.7236 0.7671 0.8617 0.9310 1.1065 1.1389 1.4982 1.5484 1.8086 1.8682 2.1376 2.1796 2.4033 2.4583 2.6440 2.6990 2.7440 2.7765 2.9117 2.9306 3.8513 3.9185 3.9310 3.9550 3.9853 4.0538 4.0616 4.0816 4.2344 4.2494 4.3038 4.3274 4.4680 4.5056 4.5752 4.5969 4.9980 5.0171 5.3098 5.3234 7.3261 7.3601 7.8214 7.8455 7.9665 7.9838 8.6094 8.6267 9.4901 9.5034 k =-0.2816 0.3859 0.5963 ( 5855 PWs) bands (ev): -8.2873 -8.2871 -8.0208 -8.0202 -7.6041 -7.6035 -7.3427 -7.3413 -1.7908 -1.7670 -1.0267 -0.9985 0.7430 0.7823 0.8975 0.9679 1.1008 1.1360 1.4755 1.5323 1.7708 1.8285 2.1362 2.1798 2.4045 2.4611 2.6410 2.6985 2.7410 2.7713 2.9134 2.9320 3.8541 3.9114 3.9292 3.9564 3.9824 4.0554 4.0601 4.0805 4.2288 4.2406 4.2997 4.3281 4.4563 4.4936 4.5656 4.5839 4.9960 5.0157 5.3216 5.3361 7.3127 7.3457 7.8471 7.8721 7.9546 7.9731 8.5983 8.6121 9.5324 9.5450 k =-0.2904 0.3979 0.5815 ( 5856 PWs) bands (ev): -8.2912 -8.2910 -8.0211 -8.0205 -7.6052 -7.6047 -7.3371 -7.3357 -1.7955 -1.7717 -1.0139 -0.9856 0.7597 0.7937 0.9307 0.9987 1.0967 1.1324 1.4593 1.5177 1.7396 1.7916 2.1341 2.1785 2.4073 2.4651 2.6387 2.6978 2.7392 2.7666 2.9148 2.9331 3.8577 3.9025 3.9290 3.9586 3.9793 4.0557 4.0607 4.0787 4.2244 4.2337 4.2958 4.3295 4.4479 4.4839 4.5586 4.5730 4.9943 5.0145 5.3311 5.3463 7.3006 7.3328 7.8684 7.8943 7.9445 7.9648 8.5899 8.6002 9.5673 9.5790 k =-0.2991 0.4099 0.5667 ( 5851 PWs) bands (ev): -8.2939 -8.2937 -8.0214 -8.0208 -7.6060 -7.6055 -7.3331 -7.3317 -1.7989 -1.7751 -1.0046 -0.9762 0.7727 0.8012 0.9595 1.0207 1.0951 1.1271 1.4512 1.5039 1.7185 1.7592 2.1319 2.1767 2.4104 2.4690 2.6370 2.6971 2.7384 2.7627 2.9159 2.9339 3.8622 3.8938 3.9292 3.9612 3.9760 4.0549 4.0631 4.0762 4.2218 4.2284 4.2927 4.3310 4.4425 4.4766 4.5542 4.5644 4.9931 5.0137 5.3382 5.3539 7.2912 7.3228 7.8852 7.9122 7.9358 7.9578 8.5842 8.5911 9.5935 9.6041 k =-0.3078 0.4218 0.5518 ( 5847 PWs) bands (ev): -8.2956 -8.2954 -8.0216 -8.0209 -7.6065 -7.6060 -7.3307 -7.3293 -1.8010 -1.7771 -0.9990 -0.9706 0.7813 0.8053 0.9810 1.0317 1.0973 1.1202 1.4506 1.4916 1.7099 1.7336 2.1304 2.1753 2.4127 2.4719 2.6360 2.6965 2.7382 2.7600 2.9165 2.9343 3.8670 3.8863 3.9293 3.9641 3.9728 4.0542 4.0659 4.0735 4.2209 4.2245 4.2907 4.3321 4.4395 4.4721 4.5523 4.5585 4.9923 5.0131 5.3425 5.3585 7.2852 7.3164 7.8976 7.9250 7.9287 7.9514 8.5814 8.5850 9.6097 9.6194 k =-0.3166 0.4338 0.5370 ( 5845 PWs) bands (ev): -8.2961 -8.2959 -8.0216 -8.0210 -7.6067 -7.6061 -7.3299 -7.3284 -1.8017 -1.7778 -0.9971 -0.9687 0.7843 0.8065 0.9896 1.0340 1.1003 1.1158 1.4522 1.4857 1.7116 1.7203 2.1299 2.1748 2.4135 2.4729 2.6357 2.6962 2.7383 2.7590 2.9167 2.9345 3.8699 3.8824 3.9294 3.9658 3.9710 4.0539 4.0678 4.0717 4.2214 4.2224 4.2900 4.3325 4.4385 4.4705 4.5521 4.5560 4.9921 5.0130 5.3439 5.3601 7.2831 7.3142 7.9032 7.9240 7.9321 7.9475 8.5813 8.5822 9.6152 9.6246 k =-0.3166 0.4338 0.5370 ( 5845 PWs) bands (ev): -8.2961 -8.2959 -8.0216 -8.0210 -7.6067 -7.6061 -7.3299 -7.3284 -1.8017 -1.7778 -0.9971 -0.9687 0.7843 0.8065 0.9896 1.0340 1.1003 1.1158 1.4522 1.4857 1.7116 1.7203 2.1299 2.1748 2.4135 2.4729 2.6357 2.6962 2.7383 2.7590 2.9167 2.9345 3.8699 3.8824 3.9294 3.9658 3.9710 4.0539 4.0678 4.0717 4.2214 4.2224 4.2900 4.3325 4.4385 4.4705 4.5521 4.5560 4.9921 5.0130 5.3439 5.3601 7.2831 7.3142 7.9032 7.9240 7.9321 7.9475 8.5813 8.5822 9.6152 9.6246 k =-0.3078 0.4217 0.5221 ( 5841 PWs) bands (ev): -8.3093 -8.3091 -7.9987 -7.9980 -7.6135 -7.6130 -7.3295 -7.3281 -1.8313 -1.8076 -0.9694 -0.9389 0.7539 0.7778 0.9967 1.0435 1.1112 1.1293 1.4317 1.4646 1.7044 1.7181 2.1111 2.1577 2.4470 2.5004 2.6318 2.7120 2.7371 2.7493 2.9251 2.9311 3.8801 3.8882 3.9277 3.9681 3.9717 4.0616 4.0686 4.0735 4.2170 4.2181 4.2701 4.3154 4.4164 4.4559 4.5497 4.5535 4.9993 5.0208 5.3564 5.3695 7.2797 7.3157 7.9074 7.9253 7.9329 7.9507 8.6269 8.6281 9.7014 9.7113 k =-0.2990 0.4097 0.5072 ( 5845 PWs) bands (ev): -8.3245 -8.3243 -7.9750 -7.9743 -7.6180 -7.6175 -7.3292 -7.3278 -1.8618 -1.8385 -0.9433 -0.9107 0.7240 0.7488 1.0071 1.0564 1.1258 1.1464 1.4127 1.4441 1.6961 1.7141 2.0918 2.1398 2.4765 2.5260 2.6229 2.7265 2.7398 2.7425 2.9281 2.9352 3.8904 3.8935 3.9260 3.9711 3.9714 4.0670 4.0694 4.0763 4.2139 4.2147 4.2517 4.2993 4.3963 4.4427 4.5489 4.5534 5.0039 5.0258 5.3659 5.3760 7.2757 7.3161 7.9131 7.9277 7.9373 7.9560 8.6695 8.6712 9.7867 9.7976 k =-0.2902 0.3976 0.4923 ( 5861 PWs) bands (ev): -8.3418 -8.3416 -7.9508 -7.9501 -7.6202 -7.6196 -7.3290 -7.3275 -1.8932 -1.8704 -0.9189 -0.8843 0.6949 0.7201 1.0200 1.0720 1.1436 1.1670 1.3955 1.4245 1.6868 1.7082 2.0723 2.1215 2.5005 2.5491 2.6109 2.7380 2.7412 2.7446 2.9255 2.9468 3.8982 3.9000 3.9249 3.9692 3.9756 4.0697 4.0700 4.0802 4.2118 4.2125 4.2349 4.2847 4.3780 4.4316 4.5497 4.5555 5.0057 5.0276 5.3723 5.3798 7.2715 7.3155 7.9208 7.9319 7.9452 7.9640 8.7087 8.7110 9.8695 9.8817 k =-0.2814 0.3856 0.4774 ( 5863 PWs) bands (ev): -8.3610 -8.3607 -7.9260 -7.9253 -7.6202 -7.6196 -7.3288 -7.3273 -1.9254 -1.9030 -0.8961 -0.8596 0.6669 0.6922 1.0346 1.0898 1.1639 1.1906 1.3808 1.4060 1.6768 1.7007 2.0531 2.1030 2.5175 2.5673 2.5999 2.7403 2.7503 2.7532 2.9235 2.9598 3.9026 3.9076 3.9258 3.9662 3.9806 4.0704 4.0706 4.0845 4.2110 4.2110 4.2206 4.2717 4.3619 4.4227 4.5525 4.5597 5.0045 5.0262 5.3760 5.3811 7.2673 7.3141 7.9305 7.9382 7.9566 7.9744 8.7439 8.7470 9.9476 9.9615 k =-0.2726 0.3735 0.4624 ( 5873 PWs) bands (ev): -8.3818 -8.3816 -7.9008 -7.9000 -7.6181 -7.6175 -7.3287 -7.3272 -1.9581 -1.9363 -0.8750 -0.8365 0.6402 0.6653 1.0502 1.1093 1.1851 1.2163 1.3695 1.3892 1.6664 1.6920 2.0346 2.0847 2.5267 2.5680 2.6033 2.7461 2.7559 2.7661 2.9222 2.9737 3.9068 3.9108 3.9305 3.9624 3.9860 4.0697 4.0709 4.0883 4.2060 4.2111 4.2133 4.2604 4.3479 4.4160 4.5572 4.5659 5.0004 5.0213 5.3770 5.3802 7.2635 7.3123 7.9424 7.9465 7.9717 7.9872 8.7747 8.7786 10.0186 10.0343 k =-0.2638 0.3615 0.4475 ( 5869 PWs) bands (ev): -8.4041 -8.4039 -7.8752 -7.8744 -7.6141 -7.6134 -7.3286 -7.3272 -1.9913 -1.9702 -0.8555 -0.8151 0.6148 0.6397 1.0659 1.1298 1.2054 1.2427 1.3633 1.3750 1.6559 1.6823 2.0175 2.0674 2.5284 2.5535 2.6193 2.7544 2.7609 2.7802 2.9218 2.9882 3.9106 3.9107 3.9361 3.9597 3.9916 4.0677 4.0710 4.0915 4.1964 4.2123 4.2143 4.2512 4.3361 4.4114 4.5642 4.5743 4.9933 5.0132 5.3759 5.3775 7.2606 7.3106 7.9561 7.9562 7.9903 8.0019 8.8007 8.8056 10.0791 10.0966 k =-0.2550 0.3494 0.4326 ( 5863 PWs) bands (ev): -8.4276 -8.4274 -7.8492 -7.8484 -7.6083 -7.6077 -7.3287 -7.3272 -2.0249 -2.0044 -0.8373 -0.7952 0.5911 0.6155 1.0807 1.1506 1.2223 1.2668 1.3639 1.3656 1.6460 1.6723 2.0026 2.0516 2.5237 2.5356 2.6367 2.7628 2.7651 2.7963 2.9225 3.0029 3.9092 3.9143 3.9364 3.9621 3.9970 4.0646 4.0708 4.0938 4.1887 4.2138 4.2174 4.2448 4.3264 4.4088 4.5735 4.5850 4.9834 5.0019 5.3731 5.3736 7.2591 7.3096 7.9663 7.9713 8.0123 8.0186 8.8215 8.8275 10.1186 10.1252 k =-0.2462 0.3374 0.4177 ( 5859 PWs) bands (ev): -8.4522 -8.4519 -7.8230 -7.8222 -7.6010 -7.6004 -7.3287 -7.3273 -2.0586 -2.0388 -0.8203 -0.7766 0.5691 0.5930 1.0935 1.1710 1.2339 1.2829 1.3654 1.3721 1.6373 1.6626 1.9909 2.0383 2.5142 2.5164 2.6534 2.7683 2.7697 2.8138 2.9246 3.0174 3.9073 3.9177 3.9308 3.9696 4.0019 4.0606 4.0703 4.0947 4.1832 4.2143 4.2224 4.2426 4.3188 4.4080 4.5853 4.5981 4.9708 4.9874 5.3690 5.3691 7.2593 7.3095 7.9762 7.9861 8.0376 8.0376 8.8370 8.8440 10.0578 10.1433 k =-0.2374 0.3253 0.4028 ( 5859 PWs) bands (ev): -8.4774 -8.4772 -7.7967 -7.7959 -7.5923 -7.5918 -7.3289 -7.3275 -2.0924 -2.0733 -0.8043 -0.7591 0.5488 0.5722 1.1031 1.1899 1.2405 1.2870 1.3773 1.3864 1.6304 1.6540 1.9838 2.0287 2.4965 2.5010 2.6693 2.7705 2.7751 2.8312 2.9286 3.0313 3.9050 3.9208 3.9225 3.9788 4.0062 4.0560 4.0696 4.0940 4.1799 4.2126 4.2294 4.2458 4.3133 4.4086 4.5999 4.6136 4.9559 4.9701 5.3642 5.3645 7.2615 7.3110 7.9846 7.9989 8.0594 8.0658 8.8468 8.8549 9.9938 10.0889 k =-0.2286 0.3133 0.3879 ( 5859 PWs) bands (ev): -8.5032 -8.5030 -7.7702 -7.7694 -7.5826 -7.5820 -7.3291 -7.3278 -2.1261 -2.1078 -0.7891 -0.7425 0.5305 0.5534 1.1088 1.2059 1.2436 1.2833 1.3954 1.4035 1.6264 1.6475 1.9826 2.0242 2.4761 2.4852 2.6843 2.7717 2.7789 2.8467 2.9348 3.0442 3.9017 3.9138 3.9236 3.9882 4.0097 4.0515 4.0686 4.0915 4.1785 4.2095 4.2386 4.2539 4.3097 4.4104 4.6174 4.6318 4.9390 4.9502 5.3599 5.3599 7.2659 7.3143 7.9905 8.0079 8.0845 8.0965 8.8505 8.8596 9.9273 10.0207 k =-0.2198 0.3012 0.3729 ( 5863 PWs) bands (ev): -8.5293 -8.5291 -7.7437 -7.7429 -7.5719 -7.5714 -7.3294 -7.3281 -2.1596 -2.1421 -0.7745 -0.7267 0.5142 0.5366 1.1102 1.2174 1.2444 1.2779 1.4126 1.4194 1.6258 1.6438 1.9887 2.0263 2.4555 2.4674 2.6983 2.7721 2.7814 2.8593 2.9434 3.0559 3.8954 3.9071 3.9260 3.9975 4.0121 4.0471 4.0676 4.0876 4.1785 4.2060 4.2501 4.2654 4.3078 4.4133 4.6379 4.6526 4.9206 4.9281 5.3557 5.3566 7.2725 7.3195 7.9930 8.0120 8.1124 8.1290 8.8478 8.8577 9.8584 9.9487 k =-0.2110 0.2892 0.3580 ( 5863 PWs) bands (ev): -8.5555 -8.5553 -7.7173 -7.7165 -7.5605 -7.5600 -7.3297 -7.3285 -2.1928 -2.1761 -0.7603 -0.7113 0.5000 0.5218 1.1078 1.2222 1.2431 1.2744 1.4249 1.4315 1.6292 1.6432 2.0031 2.0363 2.4350 2.4481 2.7110 2.7719 2.7827 2.8688 2.9540 3.0661 3.8855 3.9036 3.9279 4.0063 4.0133 4.0433 4.0666 4.0826 4.1795 4.2029 4.2639 4.2797 4.3074 4.4169 4.6614 4.6760 4.9014 4.9044 5.3525 5.3548 7.2812 7.3266 7.9910 8.0104 8.1425 8.1627 8.8383 8.8486 9.7873 9.8734 k =-0.2023 0.2771 0.3431 ( 5853 PWs) bands (ev): -8.5817 -8.5815 -7.6910 -7.6902 -7.5485 -7.5480 -7.3300 -7.3289 -2.2256 -2.2096 -0.7463 -0.6963 0.4879 0.5093 1.1024 1.2204 1.2392 1.2731 1.4307 1.4380 1.6368 1.6455 2.0262 2.0552 2.4150 2.4278 2.7222 2.7715 2.7830 2.8758 2.9656 3.0747 3.8744 3.9014 3.9292 4.0133 4.0145 4.0400 4.0657 4.0773 4.1811 4.2003 4.2797 4.2965 4.3082 4.4213 4.6878 4.7022 4.8796 4.8822 5.3507 5.3548 7.2918 7.3353 7.9839 8.0028 8.1738 8.1969 8.8214 8.8317 9.7140 9.7950 k =-0.1935 0.2651 0.3282 ( 5861 PWs) bands (ev): -8.6076 -8.6074 -7.6650 -7.6642 -7.5360 -7.5357 -7.3304 -7.3294 -2.2578 -2.2426 -0.7322 -0.6814 0.4781 0.4990 1.0947 1.2141 1.2322 1.2716 1.4298 1.4386 1.6482 1.6495 2.0577 2.0829 2.3960 2.4071 2.7311 2.7719 2.7824 2.8810 2.9770 3.0815 3.8631 3.8995 3.9300 4.0122 4.0222 4.0368 4.0649 4.0723 4.1831 4.1983 4.2972 4.3103 4.3154 4.4260 4.7162 4.7310 4.8542 4.8643 5.3506 5.3570 7.3036 7.3452 7.9712 7.9889 8.2055 8.2307 8.7965 8.8063 9.6384 9.7138 k =-0.1847 0.2530 0.3133 ( 5853 PWs) bands (ev): -8.6332 -8.6329 -7.6393 -7.6384 -7.5233 -7.5230 -7.3309 -7.3299 -2.2893 -2.2748 -0.7180 -0.6665 0.4706 0.4911 1.0853 1.2058 1.2221 1.2680 1.4230 1.4335 1.6543 1.6622 2.0961 2.1186 2.3786 2.3869 2.7364 2.7744 2.7810 2.8852 2.9876 3.0867 3.8522 3.8979 3.9302 4.0103 4.0292 4.0334 4.0645 4.0685 4.1856 4.1971 4.3100 4.3191 4.3360 4.4310 4.7448 4.7624 4.8292 4.8503 5.3523 5.3616 7.3160 7.3557 7.9528 7.9689 8.2366 8.2634 8.7633 8.7720 9.5604 9.6301 k =-0.1759 0.2410 0.2983 ( 5857 PWs) bands (ev): -8.6582 -8.6580 -7.6140 -7.6131 -7.5105 -7.5102 -7.3313 -7.3304 -2.3200 -2.3064 -0.7036 -0.6514 0.4654 0.4856 1.0748 1.1965 1.2091 1.2613 1.4110 1.4239 1.6586 1.6774 2.1398 2.1608 2.3637 2.3681 2.7378 2.7790 2.7797 2.8886 2.9967 3.0900 3.8420 3.8963 3.9297 4.0078 4.0293 4.0354 4.0644 4.0663 4.1886 4.1967 4.3134 4.3390 4.3580 4.4361 4.7676 4.7947 4.8065 4.8468 5.3560 5.3688 7.3280 7.3654 7.9294 7.9434 8.2662 8.2940 8.7216 8.7288 9.4800 9.5443 k =-0.1671 0.2289 0.2834 ( 5853 PWs) bands (ev): -8.6826 -8.6824 -7.5891 -7.5884 -7.4976 -7.4974 -7.3317 -7.3309 -2.3499 -2.3370 -0.6887 -0.6361 0.4626 0.4825 1.0635 1.1868 1.1936 1.2518 1.3947 1.4107 1.6611 1.6919 2.1865 2.2076 2.3525 2.3525 2.7360 2.7764 2.7871 2.8918 3.0041 3.0917 3.8329 3.8947 3.9286 4.0048 4.0247 4.0407 4.0649 4.0657 4.1921 4.1973 4.3159 4.3604 4.3805 4.4414 4.7754 4.7821 4.8330 4.8638 5.3619 5.3786 7.3378 7.3729 7.9020 7.9135 8.2935 8.3216 8.6718 8.6771 9.3975 9.4572 k =-0.1583 0.2169 0.2685 ( 5869 PWs) bands (ev): -8.7063 -8.7061 -7.5649 -7.5641 -7.4849 -7.4848 -7.3321 -7.3315 -2.3788 -2.3667 -0.6733 -0.6204 0.4623 0.4819 1.0515 1.1761 1.1769 1.2400 1.3750 1.3950 1.6606 1.7037 2.2329 2.2567 2.3431 2.3463 2.7325 2.7736 2.7953 2.8948 3.0095 3.0917 3.8250 3.8930 3.9270 4.0014 4.0203 4.0447 4.0661 4.0665 4.1961 4.1990 4.3181 4.3820 4.4025 4.4469 4.7633 4.7727 4.8711 4.8975 5.3697 5.3910 7.3433 7.3757 7.8727 7.8813 8.3175 8.3452 8.6148 8.6182 9.3134 9.3693 k =-0.1495 0.2048 0.2536 ( 5865 PWs) bands (ev): -8.7291 -8.7289 -7.5414 -7.5406 -7.4723 -7.4723 -7.3325 -7.3320 -2.4066 -2.3952 -0.6574 -0.6044 0.4643 0.4839 1.0390 1.1570 1.1668 1.2264 1.3527 1.3778 1.6558 1.7110 2.2716 2.3029 2.3473 2.3494 2.7283 2.7709 2.8039 2.8977 3.0131 3.0902 3.8186 3.8913 3.9248 3.9976 4.0164 4.0474 4.0682 4.0683 4.2008 4.2020 4.3201 4.4027 4.4217 4.4537 4.7492 4.7693 4.9111 4.9391 5.3795 5.4059 7.3416 7.3708 7.8444 7.8497 8.3372 8.3640 8.5520 8.5537 9.2284 9.2814 k =-0.1407 0.1928 0.2387 ( 5855 PWs) bands (ev): -8.7510 -8.7509 -7.5186 -7.5179 -7.4602 -7.4601 -7.3328 -7.3324 -2.4333 -2.4227 -0.6409 -0.5880 0.4688 0.4883 1.0260 1.1368 1.1564 1.2116 1.3287 1.3598 1.6457 1.7119 2.2924 2.3304 2.3747 2.3767 2.7242 2.7685 2.8125 2.9007 3.0149 3.0875 3.8138 3.8896 3.9221 3.9935 4.0133 4.0489 4.0709 4.0710 4.2061 4.2063 4.3216 4.4216 4.4347 4.4635 4.7421 4.7703 4.9527 4.9848 5.3911 5.4231 7.3292 7.3546 7.8204 7.8220 8.3515 8.3773 8.4852 8.4861 9.1433 9.1942 k =-0.1319 0.1807 0.2238 ( 5855 PWs) bands (ev): -8.7720 -8.7718 -7.4967 -7.4960 -7.4486 -7.4484 -7.3331 -7.3328 -2.4587 -2.4489 -0.6239 -0.5712 0.4757 0.4953 1.0128 1.1157 1.1457 1.1957 1.3039 1.3416 1.6299 1.7054 2.3036 2.3437 2.4168 2.4223 2.7208 2.7671 2.8209 2.9037 3.0149 3.0836 3.8106 3.8877 3.9188 3.9894 4.0108 4.0494 4.0737 4.0745 4.2120 4.2121 4.3228 4.4374 4.4410 4.4745 4.7443 4.7781 4.9955 5.0329 5.4043 5.4423 7.3028 7.3242 7.8012 7.8036 8.3573 8.3840 8.4169 8.4200 9.0591 9.1085 k =-0.1231 0.1687 0.2088 ( 5869 PWs) bands (ev): -8.7918 -8.7917 -7.4757 -7.4750 -7.4374 -7.4371 -7.3332 -7.3331 -2.4829 -2.4737 -0.6063 -0.5542 0.4850 0.5049 0.9992 1.0941 1.1344 1.1788 1.2795 1.3236 1.6083 1.6912 2.3159 2.3581 2.4613 2.4687 2.7190 2.7672 2.8292 2.9067 3.0135 3.0787 3.8090 3.8858 3.9150 3.9853 4.0090 4.0492 4.0765 4.0786 4.2184 4.2191 4.3235 4.4433 4.4494 4.4823 4.7577 4.7944 5.0392 5.0826 5.4187 5.4633 7.2608 7.2786 7.7888 7.7946 8.3313 8.3473 8.3805 8.3859 8.9766 9.0249 k =-0.1143 0.1566 0.1939 ( 5877 PWs) bands (ev): -8.8106 -8.8104 -7.4558 -7.4551 -7.4269 -7.4265 -7.3333 -7.3332 -2.5057 -2.4972 -0.5883 -0.5370 0.4966 0.5170 0.9855 1.0722 1.1223 1.1607 1.2567 1.3062 1.5815 1.6696 2.3323 2.3759 2.5031 2.5111 2.7201 2.7699 2.8375 2.9098 3.0106 3.0729 3.8089 3.8838 3.9107 3.9816 4.0077 4.0486 4.0791 4.0835 4.2252 4.2275 4.3239 4.4433 4.4572 4.4852 4.7829 4.8197 5.0834 5.1332 5.4342 5.4856 7.2038 7.2186 7.7835 7.7918 8.2711 8.2820 8.3724 8.3798 8.8967 8.9441 k =-0.1055 0.1446 0.1790 ( 5885 PWs) bands (ev): -8.8281 -8.8280 -7.4369 -7.4363 -7.4172 -7.4166 -7.3333 -7.3331 -2.5270 -2.5193 -0.5699 -0.5198 0.5105 0.5315 0.9717 1.0504 1.1091 1.1414 1.2365 1.2897 1.5502 1.6418 2.3528 2.3968 2.5397 2.5467 2.7255 2.7763 2.8459 2.9130 3.0066 3.0664 3.8105 3.8820 3.9062 3.9781 4.0069 4.0475 4.0816 4.0889 4.2321 4.2369 4.3244 4.4415 4.4613 4.4837 4.8188 4.8539 5.1277 5.1841 5.4504 5.5089 7.1339 7.1467 7.7820 7.7917 8.2116 8.2221 8.3636 8.3678 8.8200 8.8665 k =-0.0967 0.1325 0.1641 ( 5879 PWs) bands (ev): -8.8444 -8.8443 -7.4193 -7.4187 -7.4082 -7.4076 -7.3330 -7.3327 -2.5469 -2.5398 -0.5513 -0.5027 0.5267 0.5485 0.9580 1.0289 1.0936 1.1219 1.2197 1.2741 1.5152 1.6089 2.3763 2.4199 2.5693 2.5735 2.7367 2.7871 2.8549 2.9163 3.0016 3.0593 3.8134 3.8802 3.9013 3.9747 4.0065 4.0461 4.0840 4.0950 4.2388 4.2472 4.3250 4.4382 4.4625 4.4793 4.8637 4.8964 5.1716 5.2348 5.4672 5.5327 7.0539 7.0653 7.7798 7.7900 8.1603 8.1711 8.3504 8.3505 8.7473 8.7928 k =-0.0879 0.1205 0.1492 ( 5869 PWs) bands (ev): -8.8594 -8.8593 -7.4031 -7.4023 -7.3999 -7.3994 -7.3326 -7.3321 -2.5651 -2.5587 -0.5327 -0.4859 0.5449 0.5678 0.9444 1.0080 1.0740 1.1042 1.2063 1.2596 1.4777 1.5723 2.4016 2.4442 2.5912 2.5912 2.7531 2.8027 2.8647 2.9196 2.9959 3.0518 3.8175 3.8788 3.8963 3.9715 4.0065 4.0444 4.0865 4.1015 4.2450 4.2579 4.3261 4.4336 4.4616 4.4734 4.9161 4.9461 5.2149 5.2845 5.4841 5.5564 6.9663 6.9769 7.7724 7.7823 8.1213 8.1326 8.3288 8.3329 8.6792 8.7232 k =-0.0791 0.1084 0.1343 ( 5863 PWs) bands (ev): -8.8731 -8.8730 -7.3933 -7.3923 -7.3876 -7.3872 -7.3318 -7.3312 -2.5818 -2.5761 -0.5142 -0.4698 0.5651 0.5893 0.9311 0.9878 1.0501 1.0896 1.1958 1.2462 1.4386 1.5332 2.4276 2.4686 2.6016 2.6063 2.7724 2.8221 2.8758 2.9229 2.9897 3.0439 3.8225 3.8777 3.8913 3.9682 4.0067 4.0424 4.0892 4.1083 4.2505 4.2687 4.3279 4.4278 4.4595 4.4671 4.9746 5.0020 5.2570 5.3325 5.5010 5.5796 6.8733 6.8834 7.7566 7.7656 8.0970 8.1086 8.3039 8.3117 8.6161 8.6583 k =-0.0703 0.0964 0.1193 ( 5859 PWs) bands (ev): -8.8855 -8.8854 -7.3872 -7.3861 -7.3740 -7.3736 -7.3307 -7.3300 -2.5968 -2.5917 -0.4960 -0.4545 0.5869 0.6128 0.9184 0.9687 1.0238 1.0769 1.1877 1.2340 1.3990 1.4928 2.4531 2.4922 2.6077 2.6161 2.7913 2.8431 2.8887 2.9261 2.9834 3.0357 3.8282 3.8774 3.8863 3.9648 4.0072 4.0401 4.0921 4.1151 4.2552 4.2792 4.3306 4.4210 4.4566 4.4608 5.0380 5.0630 5.2977 5.3778 5.5180 5.6015 6.7767 6.7865 7.7323 7.7404 8.0869 8.0983 8.2774 8.2880 8.5586 8.5982 k =-0.0616 0.0843 0.1044 ( 5849 PWs) bands (ev): -8.8965 -8.8964 -7.3821 -7.3810 -7.3617 -7.3614 -7.3294 -7.3286 -2.6101 -2.6057 -0.4786 -0.4405 0.6103 0.6381 0.9064 0.9509 0.9967 1.0651 1.1816 1.2230 1.3603 1.4521 2.4773 2.5136 2.6120 2.6226 2.8079 2.8639 2.9033 2.9291 2.9776 3.0274 3.8340 3.8780 3.8815 3.9611 4.0081 4.0377 4.0953 4.1214 4.2593 4.2890 4.3341 4.4134 4.4536 4.4550 5.1052 5.1282 5.3368 5.4193 5.5354 5.6217 6.6782 6.6880 7.7024 7.7095 8.0876 8.0984 8.2506 8.2630 8.5070 8.5434 k =-0.0528 0.0723 0.0895 ( 5865 PWs) bands (ev): -8.9060 -8.9060 -7.3780 -7.3770 -7.3510 -7.3508 -7.3278 -7.3270 -2.6217 -2.6179 -0.4620 -0.4279 0.6349 0.6648 0.8949 0.9350 0.9699 1.0532 1.1769 1.2130 1.3239 1.4122 2.4991 2.5318 2.6163 2.6274 2.8215 2.8822 2.9187 2.9315 2.9730 3.0190 3.8394 3.8768 3.8800 3.9569 4.0091 4.0351 4.0989 4.1268 4.2633 4.2975 4.3382 4.4052 4.4498 4.4505 5.1746 5.1960 5.3742 5.4555 5.5537 5.6394 6.5795 6.5893 7.6706 7.6768 8.0951 8.1045 8.2251 8.2379 8.4617 8.4943 k =-0.0440 0.0602 0.0746 ( 5875 PWs) bands (ev): -8.9141 -8.9141 -7.3748 -7.3739 -7.3419 -7.3417 -7.3261 -7.3254 -2.6315 -2.6284 -0.4467 -0.4172 0.6603 0.6924 0.8835 0.9221 0.9440 1.0405 1.1735 1.2042 1.2915 1.3741 2.5179 2.5456 2.6218 2.6315 2.8327 2.8957 2.9338 2.9339 2.9709 3.0106 3.8440 3.8724 3.8839 3.9522 4.0104 4.0325 4.1028 4.1309 4.2677 4.3046 4.3425 4.3967 4.4457 4.4477 5.2439 5.2644 5.4103 5.4851 5.5741 5.6541 6.4826 6.4923 7.6401 7.6454 8.1059 8.1134 8.2021 8.2140 8.4230 8.4511 k =-0.0352 0.0482 0.0597 ( 5875 PWs) bands (ev): -8.9208 -8.9208 -7.3724 -7.3716 -7.3344 -7.3342 -7.3244 -7.3238 -2.6395 -2.6370 -0.4330 -0.4085 0.6861 0.7202 0.8709 0.9140 0.9194 1.0259 1.1713 1.1963 1.2651 1.3386 2.5331 2.5548 2.6286 2.6357 2.8423 2.9019 2.9380 2.9474 2.9716 3.0023 3.8474 3.8685 3.8894 3.9470 4.0120 4.0299 4.1072 4.1333 4.2730 4.3096 4.3467 4.3880 4.4426 4.4453 5.3097 5.3302 5.4464 5.5081 5.5965 5.6652 6.3900 6.3995 7.6131 7.6174 8.1175 8.1224 8.1829 8.1924 8.3912 8.4144 k =-0.0264 0.0361 0.0448 ( 5891 PWs) bands (ev): -8.9260 -8.9260 -7.3706 -7.3700 -7.3285 -7.3284 -7.3228 -7.3224 -2.6457 -2.6438 -0.4212 -0.4023 0.7118 0.7469 0.8566 0.8965 0.9123 1.0086 1.1701 1.1895 1.2465 1.3068 2.5446 2.5600 2.6359 2.6400 2.8513 2.9005 2.9446 2.9586 2.9743 2.9943 3.8500 3.8648 3.8963 3.9411 4.0137 4.0272 4.1117 4.1337 4.2795 4.3121 4.3507 4.3796 4.4405 4.4432 5.3664 5.3877 5.4842 5.5273 5.6196 5.6724 6.3054 6.3143 7.5910 7.5943 8.1282 8.1297 8.1685 8.1742 8.3667 8.3845 k =-0.0176 0.0241 0.0298 ( 5889 PWs) bands (ev): -8.9297 -8.9297 -7.3694 -7.3690 -7.3243 -7.3243 -7.3215 -7.3213 -2.6500 -2.6488 -0.4115 -0.3987 0.7367 0.7704 0.8419 0.8752 0.9174 0.9885 1.1702 1.1836 1.2367 1.2796 2.5527 2.5624 2.6421 2.6440 2.8600 2.8945 2.9520 2.9665 2.9774 2.9871 3.8522 3.8616 3.9040 3.9347 4.0156 4.0247 4.1165 4.1324 4.2870 4.3117 4.3544 4.3723 4.4394 4.4415 5.4087 5.4288 5.5235 5.5466 5.6411 5.6755 6.2346 6.2419 7.5749 7.5771 8.1340 8.1363 8.1597 8.1605 8.3499 8.3619 k =-0.0088 0.0120 0.0149 ( 5891 PWs) bands (ev): -8.9320 -8.9320 -7.3687 -7.3685 -7.3222 -7.3221 -7.3204 -7.3203 -2.6525 -2.6519 -0.4043 -0.3978 0.7598 0.7844 0.8325 0.8557 0.9291 0.9670 1.1717 1.1786 1.2359 1.2581 2.5580 2.5627 2.6462 2.6469 2.8688 2.8865 2.9593 2.9695 2.9797 2.9820 3.8542 3.8588 3.9121 3.9276 4.0177 4.0222 4.1213 4.1296 4.2949 4.3083 4.3579 4.3664 4.4391 4.4403 5.4356 5.4481 5.5564 5.5650 5.6586 5.6747 6.1862 6.1905 7.5652 7.5663 8.1357 8.1396 8.1536 8.1557 8.3409 8.3470 k = 0.0000 0.0000 0.0000 ( 5901 PWs) bands (ev): -8.9327 -8.9327 -7.3684 -7.3684 -7.3215 -7.3215 -7.3199 -7.3199 -2.6531 -2.6531 -0.3996 -0.3996 0.7785 0.7785 0.8391 0.8391 0.9463 0.9463 1.1745 1.1745 1.2432 1.2432 2.5612 2.5612 2.6478 2.6478 2.8777 2.8777 2.9659 2.9659 2.9807 2.9807 3.8563 3.8563 3.9200 3.9200 4.0199 4.0199 4.1257 4.1257 4.3024 4.3024 4.3617 4.3617 4.4394 4.4394 5.4489 5.4489 5.5713 5.5713 5.6696 5.6696 6.1701 6.1701 7.5623 7.5623 8.1376 8.1376 8.1537 8.1537 8.3400 8.3400 k = 0.0000 0.0000 0.0000 ( 5901 PWs) bands (ev): -8.9327 -8.9327 -7.3684 -7.3684 -7.3215 -7.3215 -7.3199 -7.3199 -2.6531 -2.6531 -0.3996 -0.3996 0.7785 0.7785 0.8391 0.8391 0.9463 0.9463 1.1745 1.1745 1.2432 1.2432 2.5612 2.5612 2.6478 2.6478 2.8777 2.8777 2.9659 2.9659 2.9807 2.9807 3.8563 3.8563 3.9200 3.9200 4.0199 4.0199 4.1257 4.1257 4.3024 4.3024 4.3617 4.3617 4.4394 4.4394 5.4489 5.4489 5.5713 5.5713 5.6696 5.6696 6.1701 6.1701 7.5623 7.5623 8.1376 8.1376 8.1537 8.1537 8.3400 8.3400 k = 0.0167 0.0122 0.0000 ( 5897 PWs) bands (ev): -8.9319 -8.9319 -7.3699 -7.3699 -7.3216 -7.3216 -7.3199 -7.3199 -2.6511 -2.6511 -0.4025 -0.4025 0.7809 0.7809 0.8405 0.8405 0.9478 0.9478 1.1670 1.1670 1.2519 1.2519 2.5607 2.5607 2.6472 2.6472 2.8760 2.8760 2.9651 2.9651 2.9808 2.9808 3.8537 3.8537 3.9230 3.9230 4.0195 4.0195 4.1254 4.1254 4.3032 4.3032 4.3622 4.3622 4.4400 4.4400 5.4457 5.4457 5.5683 5.5683 5.6525 5.6525 6.1915 6.1915 7.5638 7.5638 8.1395 8.1395 8.1557 8.1557 8.3405 8.3405 k = 0.0333 0.0243 0.0000 ( 5897 PWs) bands (ev): -8.9295 -8.9295 -7.3746 -7.3746 -7.3217 -7.3217 -7.3200 -7.3200 -2.6450 -2.6450 -0.4110 -0.4110 0.7879 0.7879 0.8446 0.8446 0.9524 0.9524 1.1509 1.1509 1.2716 1.2716 2.5591 2.5591 2.6452 2.6452 2.8706 2.8706 2.9628 2.9628 2.9813 2.9813 3.8471 3.8471 3.9306 3.9306 4.0186 4.0186 4.1243 4.1243 4.3055 4.3055 4.3637 4.3637 4.4417 4.4417 5.4360 5.4360 5.5592 5.5592 5.6087 5.6087 6.2485 6.2485 7.5683 7.5683 8.1451 8.1451 8.1615 8.1615 8.3421 8.3421 k = 0.0500 0.0365 0.0000 ( 5897 PWs) bands (ev): -8.9255 -8.9255 -7.3824 -7.3824 -7.3220 -7.3220 -7.3203 -7.3203 -2.6349 -2.6349 -0.4249 -0.4249 0.7984 0.7984 0.8519 0.8519 0.9603 0.9603 1.1328 1.1328 1.2958 1.2958 2.5564 2.5564 2.6420 2.6420 2.8612 2.8612 2.9597 2.9597 2.9819 2.9819 3.8385 3.8385 3.9408 3.9408 4.0171 4.0171 4.1226 4.1226 4.3093 4.3093 4.3661 4.3661 4.4445 4.4445 5.4191 5.4191 5.5425 5.5425 5.5536 5.5536 6.3280 6.3280 7.5759 7.5759 8.1538 8.1538 8.1708 8.1708 8.3446 8.3446 k = 0.0667 0.0487 0.0000 ( 5894 PWs) bands (ev): -8.9200 -8.9200 -7.3933 -7.3933 -7.3223 -7.3223 -7.3206 -7.3206 -2.6208 -2.6208 -0.4436 -0.4436 0.8108 0.8108 0.8629 0.8629 0.9716 0.9716 1.1153 1.1153 1.3221 1.3221 2.5526 2.5526 2.6374 2.6374 2.8470 2.8470 2.9564 2.9564 2.9828 2.9828 3.8292 3.8292 3.9517 3.9517 4.0153 4.0153 4.1203 4.1203 4.3145 4.3145 4.3694 4.3694 4.4485 4.4485 5.3936 5.3936 5.4913 5.4913 5.5256 5.5256 6.4208 6.4208 7.5866 7.5866 8.1651 8.1651 8.1831 8.1831 8.3479 8.3479 k = 0.0833 0.0608 0.0000 ( 5870 PWs) bands (ev): -8.9128 -8.9128 -7.4071 -7.4071 -7.3227 -7.3227 -7.3210 -7.3210 -2.6029 -2.6029 -0.4667 -0.4667 0.8236 0.8236 0.8780 0.8780 0.9869 0.9869 1.0995 1.0995 1.3496 1.3496 2.5477 2.5477 2.6315 2.6315 2.8278 2.8278 2.9532 2.9532 2.9838 2.9838 3.8200 3.8200 3.9622 3.9622 4.0135 4.0135 4.1178 4.1178 4.3211 4.3211 4.3740 4.3740 4.4539 4.4539 5.3562 5.3562 5.4387 5.4387 5.5006 5.5006 6.5215 6.5215 7.6003 7.6003 8.1780 8.1780 8.1974 8.1974 8.3518 8.3518 k = 0.1000 0.0730 0.0000 ( 5838 PWs) bands (ev): -8.9041 -8.9041 -7.4237 -7.4237 -7.3232 -7.3232 -7.3216 -7.3216 -2.5813 -2.5813 -0.4935 -0.4935 0.8356 0.8356 0.8966 0.8966 1.0064 1.0064 1.0864 1.0864 1.3778 1.3778 2.5417 2.5417 2.6243 2.6243 2.8033 2.8033 2.9507 2.9507 2.9850 2.9850 3.8111 3.8111 3.9702 3.9702 4.0126 4.0126 4.1152 4.1152 4.3290 4.3290 4.3797 4.3797 4.4606 4.4606 5.3071 5.3071 5.3956 5.3956 5.4716 5.4716 6.6270 6.6270 7.6171 7.6171 8.1914 8.1914 8.2127 8.2127 8.3559 8.3559 k = 0.1167 0.0851 0.0000 ( 5838 PWs) bands (ev): -8.8938 -8.8938 -7.4431 -7.4431 -7.3237 -7.3237 -7.3221 -7.3221 -2.5562 -2.5562 -0.5235 -0.5235 0.8466 0.8466 0.9174 0.9174 1.0295 1.0295 1.0777 1.0777 1.4066 1.4066 2.5345 2.5345 2.6157 2.6157 2.7736 2.7736 2.9486 2.9486 2.9861 2.9861 3.8027 3.8027 3.9738 3.9738 4.0143 4.0143 4.1127 4.1127 4.3378 4.3378 4.3865 4.3865 4.4686 4.4686 5.2524 5.2524 5.3579 5.3579 5.4391 5.4391 6.7352 6.7352 7.6370 7.6370 8.2042 8.2042 8.2278 8.2278 8.3598 8.3598 k = 0.1333 0.0973 0.0000 ( 5842 PWs) bands (ev): -8.8820 -8.8820 -7.4651 -7.4651 -7.3244 -7.3244 -7.3228 -7.3228 -2.5277 -2.5277 -0.5562 -0.5562 0.8566 0.8566 0.9390 0.9390 1.0502 1.0502 1.0803 1.0803 1.4357 1.4357 2.5260 2.5260 2.6055 2.6055 2.7393 2.7393 2.9471 2.9471 2.9873 2.9873 3.7950 3.7950 3.9721 3.9721 4.0188 4.0188 4.1107 4.1107 4.3475 4.3475 4.3945 4.3945 4.4778 4.4778 5.1976 5.1976 5.3215 5.3215 5.4039 5.4039 6.8446 6.8446 7.6600 7.6600 8.2152 8.2152 8.2412 8.2412 8.3628 8.3628 k = 0.1500 0.1095 0.0000 ( 5850 PWs) bands (ev): -8.8686 -8.8686 -7.4895 -7.4895 -7.3250 -7.3250 -7.3235 -7.3235 -2.4960 -2.4960 -0.5910 -0.5910 0.8655 0.8655 0.9605 0.9605 1.0567 1.0567 1.1061 1.1061 1.4649 1.4649 2.5160 2.5160 2.5934 2.5934 2.7011 2.7011 2.9460 2.9460 2.9884 2.9884 3.7880 3.7880 3.9663 3.9663 4.0245 4.0245 4.1096 4.1096 4.3579 4.3579 4.4038 4.4038 4.4884 4.4884 5.1454 5.1454 5.2848 5.2848 5.3665 5.3665 6.9537 6.9537 7.6860 7.6860 8.2230 8.2230 8.2515 8.2515 8.3644 8.3644 k = 0.1667 0.1216 0.0000 ( 5850 PWs) bands (ev): -8.8537 -8.8537 -7.5162 -7.5162 -7.3258 -7.3258 -7.3243 -7.3243 -2.4614 -2.4614 -0.6275 -0.6275 0.8732 0.8732 0.9818 0.9818 1.0606 1.0606 1.1434 1.1434 1.4941 1.4941 2.5040 2.5040 2.5786 2.5786 2.6608 2.6608 2.9453 2.9453 2.9895 2.9895 3.7817 3.7817 3.9580 3.9580 4.0298 4.0298 4.1096 4.1096 4.3689 4.3689 4.4144 4.4144 4.5001 4.5001 5.0970 5.0970 5.2475 5.2475 5.3278 5.3278 7.0613 7.0613 7.7152 7.7152 8.2266 8.2266 8.2572 8.2572 8.3635 8.3635 k = 0.1833 0.1338 0.0000 ( 5850 PWs) bands (ev): -8.8373 -8.8373 -7.5450 -7.5450 -7.3266 -7.3266 -7.3252 -7.3252 -2.4240 -2.4240 -0.6655 -0.6655 0.8797 0.8797 1.0030 1.0030 1.0682 1.0682 1.1852 1.1852 1.5232 1.5232 2.4888 2.4888 2.5592 2.5592 2.6219 2.6219 2.9449 2.9449 2.9905 2.9905 3.7762 3.7762 3.9479 3.9479 4.0336 4.0336 4.1106 4.1106 4.3805 4.3805 4.4262 4.4262 4.5127 4.5127 5.0526 5.0526 5.2097 5.2097 5.2886 5.2886 7.1657 7.1657 7.7475 7.7475 8.2248 8.2248 8.2572 8.2572 8.3591 8.3591 k = 0.2000 0.1460 0.0000 ( 5850 PWs) bands (ev): -8.8194 -8.8194 -7.5758 -7.5758 -7.3274 -7.3274 -7.3260 -7.3260 -2.3841 -2.3841 -0.7045 -0.7045 0.8851 0.8851 1.0242 1.0242 1.0803 1.0803 1.2296 1.2296 1.5521 1.5521 2.4672 2.4672 2.5333 2.5333 2.5897 2.5897 2.9447 2.9447 2.9913 2.9913 3.7714 3.7714 3.9368 3.9368 4.0359 4.0359 4.1124 4.1124 4.3925 4.3925 4.4390 4.4390 4.5262 4.5262 5.0122 5.0122 5.1720 5.1720 5.2496 5.2496 7.2651 7.2651 7.7828 7.7828 8.2169 8.2169 8.2505 8.2505 8.3502 8.3502 k = 0.2167 0.1581 0.0000 ( 5842 PWs) bands (ev): -8.8001 -8.8001 -7.6083 -7.6083 -7.3283 -7.3283 -7.3269 -7.3269 -2.3420 -2.3420 -0.7445 -0.7445 0.8901 0.8901 1.0458 1.0458 1.0966 1.0966 1.2756 1.2756 1.5806 1.5806 2.4334 2.4334 2.5059 2.5059 2.5658 2.5658 2.9448 2.9448 2.9919 2.9919 3.7673 3.7673 3.9249 3.9249 4.0368 4.0368 4.1145 4.1145 4.4049 4.4049 4.4524 4.4524 4.5402 4.5402 4.9758 4.9758 5.1349 5.1349 5.2114 5.2114 7.3572 7.3572 7.8212 7.8212 8.2025 8.2025 8.2366 8.2366 8.3359 8.3359 k = 0.2333 0.1703 0.0000 ( 5842 PWs) bands (ev): -8.7793 -8.7793 -7.6424 -7.6424 -7.3291 -7.3291 -7.3279 -7.3279 -2.2978 -2.2978 -0.7851 -0.7851 0.8953 0.8953 1.0682 1.0682 1.1160 1.1160 1.3224 1.3224 1.6085 1.6085 2.3855 2.3855 2.4837 2.4837 2.5461 2.5461 2.9451 2.9451 2.9924 2.9924 3.7637 3.7637 3.9127 3.9127 4.0367 4.0367 4.1164 4.1164 4.4175 4.4175 4.4661 4.4661 4.5543 4.5543 4.9430 4.9430 5.0989 5.0989 5.1749 5.1749 7.4393 7.4393 7.8626 7.8626 8.1814 8.1814 8.2155 8.2155 8.3155 8.3155 k = 0.2500 0.1824 0.0000 ( 5838 PWs) bands (ev): -8.7570 -8.7570 -7.6780 -7.6780 -7.3300 -7.3300 -7.3288 -7.3288 -2.2518 -2.2518 -0.8264 -0.8264 0.9013 0.9013 1.0914 1.0914 1.1379 1.1379 1.3694 1.3694 1.6358 1.6358 2.3282 2.3282 2.4652 2.4652 2.5276 2.5276 2.9455 2.9455 2.9926 2.9926 3.7609 3.7609 3.9003 3.9003 4.0359 4.0359 4.1176 4.1176 4.4303 4.4303 4.4797 4.4797 4.5682 4.5682 4.9136 4.9136 5.0649 5.0649 5.1406 5.1406 7.5083 7.5083 7.9069 7.9069 8.1541 8.1541 8.1875 8.1875 8.2883 8.2883 k = 0.2667 0.1946 0.0000 ( 5838 PWs) bands (ev): -8.7334 -8.7334 -7.7148 -7.7148 -7.3309 -7.3309 -7.3297 -7.3297 -2.2044 -2.2044 -0.8681 -0.8681 0.9087 0.9087 1.1156 1.1156 1.1614 1.1614 1.4159 1.4159 1.6623 1.6623 2.2657 2.2657 2.4483 2.4483 2.5094 2.5094 2.9461 2.9461 2.9925 2.9925 3.7587 3.7587 3.8881 3.8881 4.0346 4.0346 4.1180 4.1180 4.4429 4.4429 4.4928 4.4928 4.5813 4.5813 4.8871 4.8871 5.0336 5.0336 5.1092 5.1092 7.5619 7.5619 7.9539 7.9539 8.1213 8.1213 8.1535 8.1535 8.2539 8.2539 k = 0.2833 0.2068 0.0000 ( 5842 PWs) bands (ev): -8.7084 -8.7084 -7.7527 -7.7527 -7.3317 -7.3317 -7.3307 -7.3307 -2.1556 -2.1556 -0.9101 -0.9101 0.9179 0.9179 1.1406 1.1406 1.1861 1.1861 1.4614 1.4614 1.6879 1.6879 2.2002 2.2002 2.4318 2.4318 2.4910 2.4910 2.9469 2.9469 2.9922 2.9922 3.7570 3.7570 3.8762 3.8762 4.0331 4.0331 4.1173 4.1173 4.4550 4.4550 4.5050 4.5050 4.5931 4.5931 4.8633 4.8633 5.0057 5.0057 5.0812 5.0812 7.5990 7.5990 8.0035 8.0035 8.0839 8.0839 8.1148 8.1148 8.2130 8.2130 k = 0.3000 0.2189 0.0000 ( 5850 PWs) bands (ev): -8.6821 -8.6821 -7.7915 -7.7915 -7.3326 -7.3326 -7.3316 -7.3316 -2.1057 -2.1057 -0.9526 -0.9526 0.9294 0.9294 1.1663 1.1663 1.2113 1.2113 1.5055 1.5055 1.7123 1.7123 2.1331 2.1331 2.4153 2.4153 2.4723 2.4723 2.9478 2.9478 2.9917 2.9917 3.7559 3.7559 3.8648 3.8648 4.0316 4.0316 4.1155 4.1155 4.4662 4.4662 4.5158 4.5158 4.6031 4.6031 4.8418 4.8418 4.9823 4.9823 5.0571 5.0571 7.6209 7.6209 8.0427 8.0427 8.0535 8.0535 8.0749 8.0749 8.1668 8.1668 k = 0.3167 0.2311 0.0000 ( 5850 PWs) bands (ev): -8.6545 -8.6545 -7.8310 -7.8310 -7.3334 -7.3334 -7.3325 -7.3325 -2.0551 -2.0551 -0.9953 -0.9953 0.9435 0.9435 1.1923 1.1923 1.2366 1.2366 1.5474 1.5474 1.7354 1.7354 2.0654 2.0654 2.3989 2.3989 2.4533 2.4533 2.9489 2.9489 2.9909 2.9909 3.7553 3.7553 3.8541 3.8541 4.0302 4.0302 4.1127 4.1127 4.4761 4.4761 4.5251 4.5251 4.6109 4.6109 4.8225 4.8225 4.9639 4.9639 5.0371 5.0371 7.6303 7.6303 8.0002 8.0002 8.0256 8.0256 8.1088 8.1088 8.1198 8.1198 k = 0.3333 0.2433 0.0000 ( 5838 PWs) bands (ev): -8.6256 -8.6256 -7.8712 -7.8712 -7.3342 -7.3342 -7.3333 -7.3333 -2.0038 -2.0038 -1.0384 -1.0384 0.9603 0.9603 1.2183 1.2183 1.2618 1.2618 1.5866 1.5866 1.7569 1.7569 1.9982 1.9982 2.3826 2.3826 2.4342 2.4342 2.9502 2.9502 2.9899 2.9899 3.7552 3.7552 3.8440 3.8440 4.0290 4.0290 4.1089 4.1089 4.4843 4.4843 4.5322 4.5322 4.6168 4.6168 4.8049 4.8049 4.9511 4.9511 5.0213 5.0213 7.6312 7.6312 7.9565 7.9565 7.9797 7.9797 8.0640 8.0640 8.1686 8.1686 k = 0.3500 0.2554 0.0000 ( 5854 PWs) bands (ev): -8.5955 -8.5955 -7.9119 -7.9119 -7.3349 -7.3349 -7.3341 -7.3341 -1.9521 -1.9521 -1.0819 -1.0819 0.9801 0.9801 1.2439 1.2439 1.2862 1.2862 1.6218 1.6218 1.7764 1.7764 1.9330 1.9330 2.3666 2.3666 2.4150 2.4150 2.9516 2.9516 2.9886 2.9886 3.7555 3.7555 3.8347 3.8347 4.0281 4.0281 4.1042 4.1042 4.4903 4.4903 4.5369 4.5369 4.6210 4.6210 4.7889 4.7889 4.9438 4.9438 5.0095 5.0095 7.6269 7.6269 7.9131 7.9131 7.9337 7.9337 8.0113 8.0113 8.2269 8.2269 k = 0.3667 0.2676 0.0000 ( 5854 PWs) bands (ev): -8.5643 -8.5643 -7.9528 -7.9528 -7.3355 -7.3355 -7.3349 -7.3349 -1.9002 -1.9002 -1.1257 -1.1257 1.0030 1.0030 1.2685 1.2685 1.3097 1.3097 1.6509 1.6509 1.7931 1.7931 1.8732 1.8732 2.3512 2.3512 2.3961 2.3961 2.9532 2.9532 2.9871 2.9871 3.7563 3.7563 3.8261 3.8261 4.0277 4.0277 4.0988 4.0988 4.4943 4.4943 4.5386 4.5386 4.6249 4.6249 4.7744 4.7744 4.9415 4.9415 5.0013 5.0013 7.6203 7.6203 7.8711 7.8711 7.8889 7.8889 7.9591 7.9591 8.2867 8.2867 k = 0.3833 0.2797 0.0000 ( 5846 PWs) bands (ev): -8.5318 -8.5318 -7.9940 -7.9940 -7.3361 -7.3361 -7.3355 -7.3355 -1.8483 -1.8483 -1.1699 -1.1699 1.0290 1.0290 1.2917 1.2917 1.3318 1.3318 1.6675 1.6675 1.8003 1.8003 1.8316 1.8316 2.3367 2.3367 2.3776 2.3776 2.9549 2.9549 2.9854 2.9854 3.7576 3.7576 3.8182 3.8182 4.0277 4.0277 4.0927 4.0927 4.4963 4.4963 4.5372 4.5372 4.6293 4.6293 4.7611 4.7611 4.9433 4.9433 4.9961 4.9961 7.6133 7.6133 7.8315 7.8315 7.8465 7.8465 7.9089 7.9089 8.3475 8.3475 k = 0.4000 0.2919 0.0000 ( 5846 PWs) bands (ev): -8.4983 -8.4983 -8.0352 -8.0352 -7.3367 -7.3367 -7.3361 -7.3361 -1.7965 -1.7965 -1.2146 -1.2146 1.0582 1.0582 1.3126 1.3126 1.3521 1.3521 1.6580 1.6580 1.7889 1.7889 1.8314 1.8314 2.3234 2.3234 2.3599 2.3599 2.9568 2.9568 2.9836 2.9836 3.7593 3.7593 3.8110 3.8110 4.0284 4.0284 4.0862 4.0862 4.4968 4.4968 4.5331 4.5331 4.6350 4.6350 4.7487 4.7487 4.9480 4.9480 4.9933 4.9933 7.6076 7.6076 7.7951 7.7951 7.8074 7.8074 7.8616 7.8616 8.4088 8.4088 k = 0.4167 0.3041 0.0000 ( 5838 PWs) bands (ev): -8.4638 -8.4638 -8.0764 -8.0764 -7.3371 -7.3371 -7.3367 -7.3367 -1.7449 -1.7449 -1.2598 -1.2598 1.0904 1.0904 1.3300 1.3300 1.3706 1.3706 1.6205 1.6205 1.7929 1.7929 1.8408 1.8408 2.3117 2.3117 2.3434 2.3434 2.9588 2.9588 2.9815 2.9815 3.7614 3.7614 3.8043 3.8043 4.0297 4.0297 4.0795 4.0795 4.4963 4.4963 4.5272 4.5272 4.6420 4.6420 4.7372 4.7372 4.9545 4.9545 4.9920 4.9920 7.6042 7.6042 7.7623 7.7623 7.7727 7.7727 7.8182 7.8182 8.4699 8.4699 k = 0.4333 0.3162 0.0000 ( 5830 PWs) bands (ev): -8.4283 -8.4283 -8.1174 -8.1174 -7.3375 -7.3375 -7.3371 -7.3371 -1.6938 -1.6938 -1.3055 -1.3055 1.1256 1.1256 1.3422 1.3422 1.3872 1.3872 1.5726 1.5726 1.8066 1.8066 1.8489 1.8489 2.3022 2.3022 2.3285 2.3285 2.9609 2.9609 2.9794 2.9794 3.7640 3.7640 3.7983 3.7983 4.0317 4.0317 4.0726 4.0726 4.4955 4.4955 4.5204 4.5204 4.6500 4.6500 4.7263 4.7263 4.9618 4.9618 4.9916 4.9916 7.6039 7.6039 7.7330 7.7330 7.7438 7.7438 7.7798 7.7798 8.5299 8.5299 k = 0.4500 0.3284 0.0000 ( 5830 PWs) bands (ev): -8.3919 -8.3919 -8.1582 -8.1582 -7.3378 -7.3378 -7.3375 -7.3375 -1.6431 -1.6431 -1.3518 -1.3518 1.1635 1.1635 1.3464 1.3464 1.4021 1.4021 1.5259 1.5259 1.8215 1.8215 1.8545 1.8545 2.2951 2.2951 2.3154 2.3154 2.9631 2.9631 2.9772 2.9772 3.7669 3.7669 3.7927 3.7927 4.0345 4.0345 4.0658 4.0658 4.4950 4.4950 4.5136 4.5136 4.6586 4.6586 4.7159 4.7159 4.9691 4.9691 4.9912 4.9912 7.6072 7.6072 7.7064 7.7064 7.7216 7.7216 7.7474 7.7474 8.5878 8.5878 k = 0.4667 0.3406 0.0000 ( 5850 PWs) bands (ev): -8.3547 -8.3547 -8.1985 -8.1985 -7.3380 -7.3380 -7.3378 -7.3378 -1.5930 -1.5930 -1.3987 -1.3987 1.2033 1.2033 1.3388 1.3388 1.4156 1.4156 1.4870 1.4870 1.8347 1.8347 1.8570 1.8570 2.2908 2.2908 2.3046 2.3046 2.9653 2.9653 2.9748 2.9748 3.7703 3.7703 3.7875 3.7875 4.0380 4.0380 4.0592 4.0592 4.4950 4.4950 4.5074 4.5074 4.6676 4.6676 4.7058 4.7058 4.9756 4.9756 4.9903 4.9903 7.6145 7.6145 7.6822 7.6822 7.7066 7.7066 7.7226 7.7226 8.6422 8.6422 k = 0.4833 0.3527 0.0000 ( 5862 PWs) bands (ev): -8.3166 -8.3166 -8.2385 -8.2385 -7.3381 -7.3381 -7.3380 -7.3380 -1.5434 -1.5434 -1.4463 -1.4463 1.2440 1.2440 1.3169 1.3169 1.4282 1.4282 1.4595 1.4595 1.8452 1.8452 1.8564 1.8564 2.2896 2.2896 2.2966 2.2966 2.9676 2.9676 2.9724 2.9724 3.7740 3.7740 3.7826 3.7826 4.0423 4.0423 4.0530 4.0530 4.4961 4.4961 4.5023 4.5023 4.6768 4.6768 4.6960 4.6960 4.9812 4.9812 4.9885 4.9885 7.6259 7.6259 7.6603 7.6603 7.6989 7.6989 7.7064 7.7064 8.6914 8.6914 k = 0.5000 0.3649 0.0000 ( 5878 PWs) bands (ev): -8.2779 -8.2779 -8.2779 -8.2779 -7.3381 -7.3381 -7.3381 -7.3381 -1.4945 -1.4945 -1.4945 -1.4945 1.2834 1.2834 1.2834 1.2834 1.4417 1.4417 1.4417 1.4417 1.8524 1.8524 1.8524 1.8524 2.2915 2.2915 2.2915 2.2915 2.9700 2.9700 2.9700 2.9700 3.7781 3.7781 3.7781 3.7781 4.0473 4.0473 4.0473 4.0473 4.4986 4.4986 4.4986 4.4986 4.6862 4.6862 4.6864 4.6864 4.9855 4.9855 4.9855 4.9855 7.6413 7.6413 7.6413 7.6413 7.6986 7.6986 7.6986 7.6986 8.7334 8.7334 k = 0.5000 0.3649 0.0000 ( 5878 PWs) bands (ev): -8.2779 -8.2779 -8.2779 -8.2779 -7.3381 -7.3381 -7.3381 -7.3381 -1.4945 -1.4945 -1.4945 -1.4945 1.2834 1.2834 1.2834 1.2834 1.4417 1.4417 1.4417 1.4417 1.8524 1.8524 1.8524 1.8524 2.2915 2.2915 2.2915 2.2915 2.9700 2.9700 2.9700 2.9700 3.7781 3.7781 3.7781 3.7781 4.0473 4.0473 4.0473 4.0473 4.4986 4.4986 4.4986 4.4986 4.6862 4.6862 4.6864 4.6864 4.9855 4.9855 4.9855 4.9855 7.6413 7.6413 7.6413 7.6413 7.6986 7.6986 7.6986 7.6986 8.7334 8.7334 k = 0.4913 0.3769 0.0148 ( 5866 PWs) bands (ev): -8.2777 -8.2777 -8.2773 -8.2772 -7.3391 -7.3391 -7.3381 -7.3380 -1.4961 -1.4942 -1.4932 -1.4924 1.2563 1.2744 1.2869 1.3065 1.4169 1.4386 1.4415 1.4695 1.8431 1.8493 1.8530 1.8659 2.2887 2.2899 2.2953 2.2963 2.9666 2.9683 2.9701 2.9728 3.7772 3.7782 3.7793 3.7807 4.0413 4.0452 4.0492 4.0526 4.4917 4.4957 4.4996 4.5028 4.6766 4.6871 4.6878 4.6967 4.9800 4.9832 4.9842 4.9928 7.6045 7.6275 7.6459 7.6491 7.6920 7.7000 7.7139 7.7376 8.7340 8.7353 k = 0.4825 0.3888 0.0296 ( 5858 PWs) bands (ev): -8.2771 -8.2770 -8.2754 -8.2753 -7.3424 -7.3424 -7.3380 -7.3378 -1.4989 -1.4949 -1.4886 -1.4868 1.2276 1.2601 1.2853 1.3210 1.3975 1.4355 1.4369 1.4989 1.8384 1.8438 1.8509 1.8832 2.2869 2.2896 2.3022 2.3038 2.9626 2.9653 2.9687 2.9750 3.7768 3.7804 3.7810 3.7856 4.0347 4.0427 4.0508 4.0572 4.4806 4.4937 4.4953 4.5073 4.6672 4.6885 4.6925 4.7078 4.9728 4.9786 4.9810 5.0021 7.5634 7.5904 7.6536 7.6539 7.6983 7.7066 7.7535 7.7827 8.7393 8.7412 k = 0.4738 0.4008 0.0445 ( 5846 PWs) bands (ev): -8.2761 -8.2760 -8.2723 -8.2722 -7.3478 -7.3477 -7.3379 -7.3376 -1.5027 -1.4968 -1.4806 -1.4779 1.1982 1.2409 1.2791 1.3213 1.3832 1.4275 1.4386 1.5284 1.8355 1.8390 1.8462 1.9036 2.2855 2.2898 2.3125 2.3145 2.9578 2.9610 2.9657 2.9766 3.7770 3.7832 3.7851 3.7929 4.0278 4.0398 4.0522 4.0609 4.4663 4.4859 4.4926 4.5120 4.6579 4.6892 4.7006 4.7197 4.9613 4.9688 4.9823 5.0135 7.5234 7.5503 7.6638 7.6660 7.7069 7.7171 7.7981 7.8285 8.7487 8.7509 k = 0.4651 0.4128 0.0593 ( 5854 PWs) bands (ev): -8.2747 -8.2747 -8.2679 -8.2678 -7.3552 -7.3551 -7.3377 -7.3373 -1.5078 -1.5000 -1.4693 -1.4658 1.1689 1.2181 1.2690 1.3092 1.3680 1.4136 1.4519 1.5570 1.8255 1.8391 1.8443 1.9268 2.2841 2.2901 2.3261 2.3283 2.9517 2.9559 2.9612 2.9776 3.7775 3.7858 3.7917 3.8023 4.0206 4.0365 4.0534 4.0637 4.4498 4.4725 4.4923 4.5162 4.6485 4.6883 4.7117 4.7318 4.9457 4.9549 4.9873 5.0266 7.4860 7.5118 7.6783 7.6820 7.7187 7.7314 7.8430 7.8735 8.7613 8.7642 k = 0.4563 0.4247 0.0741 ( 5846 PWs) bands (ev): -8.2731 -8.2730 -8.2623 -8.2622 -7.3645 -7.3644 -7.3375 -7.3370 -1.5141 -1.5044 -1.4549 -1.4504 1.1399 1.1930 1.2554 1.2915 1.3484 1.3956 1.4718 1.5836 1.8134 1.8297 1.8551 1.9524 2.2825 2.2903 2.3427 2.3448 2.9443 2.9505 2.9553 2.9780 3.7786 3.7889 3.8002 3.8136 4.0133 4.0328 4.0545 4.0658 4.4321 4.4563 4.4925 4.5196 4.6391 4.6854 4.7251 4.7439 4.9267 4.9372 4.9959 5.0415 7.4516 7.4761 7.6961 7.7015 7.7339 7.7491 7.8869 7.9168 8.7770 8.7810 k = 0.4476 0.4367 0.0889 ( 5838 PWs) bands (ev): -8.2711 -8.2711 -8.2555 -8.2553 -7.3757 -7.3756 -7.3372 -7.3366 -1.5216 -1.5101 -1.4375 -1.4321 1.1118 1.1666 1.2390 1.2716 1.3252 1.3741 1.4942 1.6073 1.7997 1.8181 1.8711 1.9800 2.2806 2.2902 2.3618 2.3637 2.9354 2.9450 2.9480 2.9780 3.7802 3.7924 3.8102 3.8266 4.0062 4.0287 4.0554 4.0672 4.4136 4.4383 4.4927 4.5216 4.6297 4.6805 4.7404 4.7554 4.9052 4.9161 5.0081 5.0580 7.4206 7.4435 7.7167 7.7239 7.7521 7.7698 7.9293 7.9578 8.7957 8.8011 k = 0.4389 0.4487 0.1037 ( 5838 PWs) bands (ev): -8.2690 -8.2690 -8.2475 -8.2473 -7.3885 -7.3884 -7.3368 -7.3362 -1.5303 -1.5171 -1.4174 -1.4109 1.0849 1.1401 1.2204 1.2506 1.2992 1.3496 1.5169 1.6273 1.7847 1.8047 1.8922 2.0094 2.2781 2.2896 2.3831 2.3843 2.9253 2.9393 2.9394 2.9774 3.7823 3.7965 3.8214 3.8409 3.9993 4.0241 4.0562 4.0680 4.3950 4.4192 4.4922 4.5218 4.6202 4.6737 4.7571 4.7654 4.8824 4.8922 5.0236 5.0760 7.3933 7.4144 7.7390 7.7483 7.7730 7.7928 7.9698 7.9963 8.8177 8.8246 k = 0.4301 0.4606 0.1185 ( 5842 PWs) bands (ev): -8.2668 -8.2668 -8.2383 -8.2380 -7.4029 -7.4027 -7.3364 -7.3357 -1.5404 -1.5256 -1.3946 -1.3871 1.0592 1.1138 1.2004 1.2294 1.2713 1.3229 1.5389 1.6431 1.7692 1.7897 1.9180 2.0402 2.2749 2.2884 2.4058 2.4062 2.9140 2.9297 2.9336 2.9763 3.7849 3.8008 3.8336 3.8563 3.9928 4.0192 4.0570 4.0684 4.3766 4.3997 4.4907 4.5198 4.6106 4.6653 4.7719 4.7751 4.8610 4.8658 5.0421 5.0954 7.3697 7.3888 7.7624 7.7740 7.7958 7.8175 8.0086 8.0323 8.8429 8.8516 k = 0.4214 0.4726 0.1334 ( 5842 PWs) bands (ev): -8.2645 -8.2645 -8.2279 -8.2276 -7.4185 -7.4183 -7.3360 -7.3352 -1.5519 -1.5356 -1.3695 -1.3608 1.0352 1.0884 1.1792 1.2083 1.2420 1.2945 1.5596 1.6539 1.7541 1.7736 1.9478 2.0723 2.2709 2.2865 2.4289 2.4298 2.9017 2.9190 2.9279 2.9747 3.7880 3.8057 3.8464 3.8726 3.9867 4.0141 4.0577 4.0684 4.3588 4.3801 4.4873 4.5154 4.6010 4.6556 4.7701 4.7938 4.8377 4.8465 5.0632 5.1161 7.3499 7.3668 7.7858 7.8000 7.8197 7.8429 8.0461 8.0663 8.8720 8.8821 k = 0.4127 0.4846 0.1482 ( 5854 PWs) bands (ev): -8.2624 -8.2624 -8.2163 -8.2160 -7.4352 -7.4350 -7.3355 -7.3346 -1.5647 -1.5470 -1.3424 -1.3325 1.0129 1.0640 1.1575 1.1878 1.2118 1.2651 1.5785 1.6586 1.7411 1.7567 1.9810 2.1054 2.2659 2.2837 2.4521 2.4544 2.8885 2.9074 2.9223 2.9727 3.7916 3.8108 3.8594 3.8893 3.9810 4.0087 4.0583 4.0682 4.3416 4.3609 4.4818 4.5087 4.5913 4.6450 4.7549 4.8041 4.8176 4.8446 5.0864 5.1379 7.3338 7.3482 7.8084 7.8253 7.8434 7.8676 8.0831 8.0993 8.9052 8.9166 k = 0.4039 0.4965 0.1630 ( 5866 PWs) bands (ev): -8.2605 -8.2605 -8.2037 -8.2033 -7.4528 -7.4525 -7.3350 -7.3340 -1.5790 -1.5600 -1.3134 -1.3022 0.9926 1.0407 1.1357 1.1685 1.1812 1.2353 1.5947 1.6556 1.7323 1.7398 2.0168 2.1393 2.2600 2.2800 2.4753 2.4793 2.8744 2.8950 2.9171 2.9702 3.7958 3.8164 3.8723 3.9060 3.9759 4.0035 4.0589 4.0679 4.3253 4.3423 4.4737 4.4997 4.5816 4.6338 4.7299 4.7757 4.8359 4.8523 5.1112 5.1606 7.3212 7.3330 7.8293 7.8488 7.8660 7.8904 8.1206 8.1324 8.9432 8.9556 k = 0.3952 0.5085 0.1778 ( 5866 PWs) bands (ev): -8.2590 -8.2590 -8.1899 -8.1895 -7.4709 -7.4706 -7.3344 -7.3334 -1.5948 -1.5746 -1.2830 -1.2704 0.9741 1.0184 1.1138 1.1507 1.1510 1.2059 1.6073 1.6447 1.7242 1.7284 2.0546 2.1738 2.2529 2.2752 2.4983 2.5043 2.8597 2.8819 2.9123 2.9675 3.8005 3.8223 3.8849 3.9226 3.9713 3.9985 4.0596 4.0676 4.3101 4.3245 4.4629 4.4885 4.5720 4.6225 4.7004 4.7448 4.8568 4.8647 5.1371 5.1839 7.3120 7.3208 7.8477 7.8696 7.8864 7.9098 8.1594 8.1672 8.9865 8.9994 k = 0.3864 0.5205 0.1926 ( 5866 PWs) bands (ev): -8.2581 -8.2581 -8.1750 -8.1746 -7.4892 -7.4889 -7.3339 -7.3328 -1.6120 -1.5909 -1.2514 -1.2374 0.9575 0.9968 1.0920 1.1218 1.1349 1.1778 1.6143 1.6282 1.7117 1.7278 2.0936 2.2084 2.2448 2.2695 2.5207 2.5290 2.8445 2.8683 2.9081 2.9644 3.8059 3.8285 3.8968 3.9385 3.9674 3.9942 4.0603 4.0674 4.2959 4.3077 4.4495 4.4752 4.5627 4.6112 4.6694 4.7139 4.8780 4.8794 5.1638 5.2075 7.3057 7.3113 7.8630 7.8871 7.9040 7.9251 8.2002 8.2048 9.0355 9.0485 k = 0.3777 0.5325 0.2074 ( 5858 PWs) bands (ev): -8.2580 -8.2580 -8.1591 -8.1586 -7.5075 -7.5072 -7.3333 -7.3322 -1.6307 -1.6087 -1.2190 -1.2035 0.9425 0.9752 1.0702 1.0948 1.1215 1.1523 1.6084 1.6135 1.7047 1.7283 2.1332 2.2357 2.2420 2.2637 2.5423 2.5533 2.8288 2.8543 2.9047 2.9610 3.8118 3.8351 3.9077 3.9526 3.9643 3.9915 4.0611 4.0673 4.2829 4.2921 4.4337 4.4601 4.5536 4.6001 4.6381 4.6837 4.8951 4.8990 5.1906 5.2310 7.3021 7.3042 7.8749 7.9008 7.9183 7.9357 8.2434 8.2456 9.0904 9.1032 k = 0.3690 0.5444 0.2223 ( 5850 PWs) bands (ev): -8.2588 -8.2588 -8.1422 -8.1417 -7.5254 -7.5250 -7.3328 -7.3316 -1.6510 -1.6283 -1.1861 -1.1690 0.9286 0.9528 1.0486 1.0711 1.1108 1.1305 1.5867 1.6043 1.7039 1.7288 2.1721 2.2266 2.2515 2.2807 2.5627 2.5768 2.8130 2.8399 2.9023 2.9574 3.8184 3.8419 3.9171 3.9621 3.9629 3.9926 4.0620 4.0673 4.2709 4.2777 4.4158 4.4435 4.5447 4.5883 4.6083 4.6549 4.9114 4.9195 5.2171 5.2540 7.2990 7.3008 7.8836 7.9107 7.9291 7.9417 8.2889 8.2897 9.1514 9.1636 k = 0.3602 0.5564 0.2371 ( 5854 PWs) bands (ev): -8.2609 -8.2608 -8.1243 -8.1238 -7.5425 -7.5422 -7.3322 -7.3310 -1.6727 -1.6494 -1.1530 -1.1342 0.9147 0.9288 1.0279 1.0520 1.1031 1.1133 1.5642 1.5890 1.7071 1.7287 2.1992 2.2283 2.2426 2.3144 2.5817 2.5995 2.7971 2.8255 2.9009 2.9536 3.8256 3.8488 3.9245 3.9610 3.9668 3.9998 4.0629 4.0674 4.2601 4.2646 4.3962 4.4257 4.5355 4.5698 4.5867 4.6282 4.9275 4.9391 5.2427 5.2761 7.2952 7.3014 7.8895 7.9172 7.9365 7.9439 8.3365 8.3365 9.2181 9.2295 k = 0.3515 0.5684 0.2519 ( 5854 PWs) bands (ev): -8.2643 -8.2643 -8.1055 -8.1049 -7.5587 -7.5583 -7.3317 -7.3304 -1.6958 -1.6722 -1.1202 -1.0996 0.8995 0.9027 1.0096 1.0382 1.0986 1.1011 1.5413 1.5703 1.7116 1.7277 2.1936 2.2317 2.2613 2.3481 2.5990 2.6211 2.7817 2.8111 2.9009 2.9497 3.8333 3.8558 3.9293 3.9616 3.9667 4.0109 4.0639 4.0678 4.2504 4.2530 4.3754 4.4071 4.5256 4.5425 4.5757 4.6047 4.9431 4.9575 5.2671 5.2970 7.2925 7.3032 7.8933 7.9209 7.9412 7.9432 8.3851 8.3856 9.2900 9.3007 k = 0.3428 0.5803 0.2667 ( 5841 PWs) bands (ev): -8.2694 -8.2693 -8.0857 -8.0851 -7.5734 -7.5730 -7.3312 -7.3299 -1.7203 -1.6964 -1.0879 -1.0655 0.8746 0.8813 0.9960 1.0299 1.0939 1.0975 1.5184 1.5498 1.7158 1.7255 2.1801 2.2194 2.3003 2.3812 2.6140 2.6417 2.7671 2.7970 2.9024 2.9458 3.8418 3.8629 3.9316 3.9637 3.9656 4.0228 4.0649 4.0684 4.2418 4.2429 4.3539 4.3881 4.5142 4.5146 4.5676 4.5854 4.9578 4.9744 5.2899 5.3162 7.2903 7.3060 7.8959 7.9225 7.9406 7.9437 8.4348 8.4354 9.3666 9.3765 k = 0.3340 0.5923 0.2815 ( 5841 PWs) bands (ev): -8.2763 -8.2762 -8.0652 -8.0645 -7.5865 -7.5860 -7.3307 -7.3293 -1.7462 -1.7222 -1.0565 -1.0321 0.8451 0.8592 0.9883 1.0267 1.0915 1.1000 1.4957 1.5286 1.7190 1.7221 2.1646 2.2057 2.3394 2.4131 2.6258 2.6611 2.7542 2.7834 2.9054 2.9419 3.8507 3.8697 3.9318 3.9648 3.9665 4.0342 4.0659 4.0692 4.2343 4.2343 4.3323 4.3691 4.4877 4.5008 4.5611 4.5711 4.9710 4.9895 5.3104 5.3333 7.2882 7.3090 7.8979 7.9231 7.9372 7.9449 8.4846 8.4853 9.4470 9.4564 k = 0.3253 0.6043 0.2963 ( 5845 PWs) bands (ev): -8.2852 -8.2850 -8.0438 -8.0431 -7.5976 -7.5971 -7.3303 -7.3289 -1.7734 -1.7493 -1.0261 -0.9998 0.8148 0.8339 0.9865 1.0283 1.0937 1.1060 1.4736 1.5071 1.7175 1.7205 2.1477 2.1908 2.3774 2.4438 2.6335 2.6793 2.7442 2.7706 2.9102 2.9381 3.8601 3.8763 3.9309 3.9648 3.9691 4.0447 4.0668 4.0702 4.2272 4.2278 4.3108 4.3505 4.4623 4.4858 4.5559 4.5616 4.9826 5.0024 5.3285 5.3480 7.2859 7.3119 7.9002 7.9233 7.9340 7.9459 8.5337 8.5344 9.5302 9.5394 k = 0.3166 0.6162 0.3112 ( 5845 PWs) bands (ev): -8.2961 -8.2959 -8.0216 -8.0210 -7.6067 -7.6061 -7.3299 -7.3284 -1.8017 -1.7778 -0.9971 -0.9687 0.7843 0.8065 0.9896 1.0340 1.1003 1.1158 1.4522 1.4857 1.7116 1.7203 2.1299 2.1748 2.4135 2.4729 2.6357 2.6962 2.7383 2.7590 2.9167 2.9345 3.8699 3.8824 3.9294 3.9658 3.9710 4.0539 4.0678 4.0717 4.2214 4.2224 4.2900 4.3325 4.4385 4.4705 4.5521 4.5560 4.9921 5.0130 5.3439 5.3601 7.2831 7.3142 7.9032 7.9240 7.9321 7.9475 8.5813 8.5822 9.6152 9.6246 k = 0.3166 0.6162 0.3112 ( 5845 PWs) bands (ev): -8.2961 -8.2959 -8.0216 -8.0210 -7.6067 -7.6061 -7.3299 -7.3284 -1.8017 -1.7778 -0.9971 -0.9687 0.7843 0.8065 0.9896 1.0340 1.1003 1.1158 1.4522 1.4857 1.7116 1.7203 2.1299 2.1748 2.4135 2.4729 2.6357 2.6962 2.7383 2.7590 2.9167 2.9345 3.8699 3.8824 3.9294 3.9658 3.9710 4.0539 4.0678 4.0717 4.2214 4.2224 4.2900 4.3325 4.4385 4.4705 4.5521 4.5560 4.9921 5.0130 5.3439 5.3601 7.2831 7.3142 7.9032 7.9240 7.9321 7.9475 8.5813 8.5822 9.6152 9.6246 k = 0.2979 0.6109 0.3178 ( 5845 PWs) bands (ev): -8.3031 -8.3030 -8.0102 -8.0095 -7.6094 -7.6088 -7.3299 -7.3285 -1.8164 -1.7928 -0.9827 -0.9537 0.7694 0.7930 0.9878 1.0377 1.1046 1.1275 1.4445 1.4770 1.7046 1.7213 2.1195 2.1669 2.4281 2.4847 2.6342 2.7054 2.7297 2.7644 2.9200 2.9326 3.8742 3.8847 3.9291 3.9667 3.9723 4.0575 4.0683 4.0725 4.2196 4.2204 4.2798 4.3239 4.4304 4.4661 4.5503 4.5545 4.9938 5.0148 5.3508 5.3651 7.2830 7.3168 7.8830 7.9023 7.9526 7.9696 8.6032 8.6055 9.6542 9.6641 k = 0.2793 0.6055 0.3245 ( 5849 PWs) bands (ev): -8.3127 -8.3125 -7.9970 -7.9963 -7.6102 -7.6097 -7.3305 -7.3290 -1.8341 -1.8113 -0.9655 -0.9363 0.7523 0.7777 0.9808 1.0391 1.1153 1.1456 1.4406 1.4701 1.6933 1.7214 2.1053 2.1581 2.4407 2.4951 2.6310 2.7113 2.7228 2.7801 2.9232 2.9301 3.8778 3.8862 3.9295 3.9672 3.9760 4.0603 4.0691 4.0736 4.2178 4.2195 4.2684 4.3141 4.4262 4.4658 4.5479 4.5532 4.9916 5.0125 5.3581 5.3699 7.2853 7.3224 7.8528 7.8732 7.9821 7.9988 8.6280 8.6325 9.6935 9.7047 k = 0.2607 0.6001 0.3311 ( 5853 PWs) bands (ev): -8.3238 -8.3236 -7.9831 -7.9825 -7.6091 -7.6085 -7.3316 -7.3302 -1.8542 -1.8324 -0.9459 -0.9171 0.7337 0.7609 0.9721 1.0370 1.1331 1.1656 1.4405 1.4650 1.6800 1.7192 2.0878 2.1483 2.4514 2.5043 2.6274 2.6993 2.7366 2.7993 2.9258 2.9276 3.8802 3.8876 3.9302 3.9672 3.9824 4.0621 4.0702 4.0752 4.2157 4.2198 4.2577 4.3039 4.4254 4.4682 4.5449 4.5518 4.9862 5.0066 5.3647 5.3736 7.2897 7.3307 7.8233 7.8461 8.0111 8.0270 8.6560 8.6630 9.7311 9.7441 k = 0.2421 0.5948 0.3377 ( 5857 PWs) bands (ev): -8.3356 -8.3354 -7.9697 -7.9690 -7.6057 -7.6051 -7.3333 -7.3319 -1.8758 -1.8553 -0.9247 -0.8966 0.7142 0.7429 0.9633 1.0327 1.1551 1.1864 1.4440 1.4615 1.6655 1.7145 2.0679 2.1370 2.4604 2.5129 2.6241 2.6870 2.7535 2.8200 2.9230 2.9300 3.8809 3.8899 3.9307 3.9670 3.9907 4.0626 4.0717 4.0772 4.2135 4.2209 4.2492 4.2940 4.4270 4.4724 4.5417 4.5502 4.9779 4.9978 5.3697 5.3753 7.2960 7.3410 7.7969 7.8229 8.0386 8.0536 8.6871 8.6969 9.7652 9.7803 k = 0.2235 0.5894 0.3444 ( 5857 PWs) bands (ev): -8.3476 -8.3474 -7.9573 -7.9567 -7.6001 -7.5994 -7.3358 -7.3343 -1.8984 -1.8794 -0.9024 -0.8754 0.6943 0.7241 0.9549 1.0273 1.1791 1.2072 1.4505 1.4596 1.6511 1.7077 2.0461 2.1239 2.4679 2.5211 2.6216 2.6764 2.7706 2.8411 2.9190 2.9335 3.8801 3.8927 3.9308 3.9671 4.0003 4.0619 4.0734 4.0798 4.2109 4.2220 4.2447 4.2854 4.4304 4.4775 4.5384 4.5484 4.9674 4.9868 5.3722 5.3745 7.3039 7.3529 7.7746 7.8043 8.0646 8.0785 8.7214 8.7341 9.7941 9.8111 k = 0.2048 0.5840 0.3510 ( 5855 PWs) bands (ev): -8.3594 -8.3593 -7.9463 -7.9457 -7.5922 -7.5915 -7.3389 -7.3375 -1.9212 -1.9037 -0.8796 -0.8539 0.6747 0.7048 0.9472 1.0213 1.2040 1.2278 1.4552 1.4626 1.6380 1.6995 2.0228 2.1086 2.4745 2.5293 2.6197 2.6679 2.7869 2.8616 2.9147 2.9374 3.8787 3.8956 3.9304 3.9675 4.0104 4.0604 4.0752 4.0827 4.2084 4.2223 4.2453 4.2785 4.4348 4.4826 4.5353 4.5464 4.9551 4.9739 5.3708 5.3717 7.3136 7.3659 7.7571 7.7902 8.0892 8.1021 8.7584 8.7740 9.8164 9.8352 k = 0.1862 0.5787 0.3577 ( 5858 PWs) bands (ev): -8.3708 -8.3706 -7.9370 -7.9365 -7.5823 -7.5816 -7.3428 -7.3414 -1.9438 -1.9279 -0.8568 -0.8327 0.6557 0.6856 0.9402 1.0147 1.2287 1.2483 1.4539 1.4732 1.6274 1.6909 1.9983 2.0910 2.4804 2.5375 2.6181 2.6618 2.8014 2.8802 2.9110 2.9419 3.8771 3.8979 3.9298 3.9684 4.0201 4.0585 4.0769 4.0856 4.2063 4.2223 4.2495 4.2746 4.4397 4.4870 4.5328 4.5446 4.9414 4.9597 5.3643 5.3680 7.3250 7.3798 7.7443 7.7801 8.1126 8.1247 8.7976 8.8161 9.8315 9.8514 k = 0.1676 0.5733 0.3643 ( 5853 PWs) bands (ev): -8.3814 -8.3813 -7.9294 -7.9289 -7.5705 -7.5698 -7.3476 -7.3462 -1.9655 -1.9513 -0.8345 -0.8121 0.6377 0.6668 0.9340 1.0074 1.2523 1.2688 1.4509 1.4853 1.6203 1.6832 1.9727 2.0711 2.4861 2.5459 2.6165 2.6582 2.8137 2.8924 2.9121 2.9472 3.8755 3.8994 3.9295 3.9695 4.0288 4.0563 4.0788 4.0883 4.2052 4.2228 4.2544 4.2755 4.4447 4.4899 4.5311 4.5431 4.9268 4.9445 5.3550 5.3613 7.3383 7.3943 7.7356 7.7731 8.1351 8.1466 8.8382 8.8593 9.8390 9.8595 k = 0.1490 0.5679 0.3710 ( 5862 PWs) bands (ev): -8.3913 -8.3911 -7.9234 -7.9229 -7.5573 -7.5564 -7.3533 -7.3519 -1.9861 -1.9735 -0.8131 -0.7926 0.6212 0.6488 0.9285 0.9994 1.2737 1.2900 1.4464 1.4966 1.6174 1.6782 1.9464 2.0488 2.4919 2.5542 2.6146 2.6568 2.8235 2.8923 2.9237 2.9533 3.8741 3.8996 3.9298 3.9706 4.0357 4.0544 4.0806 4.0906 4.2051 4.2238 4.2584 4.2826 4.4494 4.4908 4.5300 4.5427 4.9115 4.9286 5.3435 5.3518 7.3536 7.4095 7.7299 7.7680 8.1572 8.1681 8.8791 8.9024 9.8392 9.8601 k = 0.1304 0.5626 0.3776 ( 5865 PWs) bands (ev): -8.4001 -8.4000 -7.9187 -7.9183 -7.5428 -7.5419 -7.3598 -7.3585 -2.0050 -1.9940 -0.7929 -0.7745 0.6063 0.6319 0.9240 0.9907 1.2924 1.3120 1.4404 1.5052 1.6188 1.6780 1.9194 2.0245 2.4980 2.5621 2.6129 2.6570 2.8308 2.8876 2.9379 2.9600 3.8730 3.8985 3.9313 3.9714 4.0407 4.0530 4.0825 4.0922 4.2055 4.2245 4.2640 4.2940 4.4535 4.4900 4.5292 4.5435 4.8962 4.9124 5.3306 5.3401 7.3708 7.4253 7.7262 7.7637 8.1787 8.1893 8.9193 8.9439 9.8334 9.8548 k = 0.1117 0.5572 0.3842 ( 5868 PWs) bands (ev): -8.4079 -8.4078 -7.9152 -7.9148 -7.5275 -7.5266 -7.3674 -7.3660 -2.0219 -2.0126 -0.7744 -0.7582 0.5933 0.6165 0.9205 0.9815 1.3089 1.3341 1.4333 1.5094 1.6243 1.6840 1.8920 1.9983 2.5045 2.5686 2.6121 2.6581 2.8360 2.8821 2.9511 2.9669 3.8722 3.8963 3.9337 3.9717 4.0436 4.0527 4.0843 4.0932 4.2062 4.2242 4.2734 4.3073 4.4567 4.4878 4.5285 4.5451 4.8812 4.8964 5.3170 5.3271 7.3898 7.4415 7.7233 7.7591 8.1997 8.2098 8.9575 8.9825 9.8240 9.8459 k = 0.0931 0.5518 0.3909 ( 5858 PWs) bands (ev): -8.4146 -8.4145 -7.9127 -7.9123 -7.5119 -7.5109 -7.3758 -7.3745 -2.0366 -2.0289 -0.7579 -0.7441 0.5825 0.6027 0.9182 0.9718 1.3238 1.3556 1.4256 1.5082 1.6340 1.6966 1.8643 1.9706 2.5115 2.5722 2.6138 2.6592 2.8396 2.8764 2.9627 2.9737 3.8720 3.8934 3.9370 3.9712 4.0451 4.0532 4.0859 4.0937 4.2070 4.2230 4.2862 4.3213 4.4588 4.4849 4.5282 4.5468 4.8673 4.8810 5.3036 5.3137 7.4100 7.4575 7.7205 7.7538 8.2198 8.2291 8.9926 9.0166 9.8140 9.8356 k = 0.0745 0.5465 0.3975 ( 5859 PWs) bands (ev): -8.4202 -8.4201 -7.9108 -7.9106 -7.4961 -7.4951 -7.3852 -7.3839 -2.0489 -2.0427 -0.7436 -0.7324 0.5739 0.5907 0.9172 0.9621 1.3373 1.3759 1.4179 1.5022 1.6476 1.7147 1.8369 1.9417 2.5190 2.5721 2.6186 2.6596 2.8422 2.8708 2.9722 2.9797 3.8722 3.8902 3.9407 3.9698 4.0460 4.0537 4.0875 4.0938 4.2078 4.2211 4.3011 4.3344 4.4600 4.4815 4.5285 4.5476 4.8549 4.8669 5.2915 5.3007 7.4306 7.4723 7.7177 7.7472 8.2382 8.2463 9.0233 9.0449 9.8061 9.8260 k = 0.0559 0.5411 0.4042 ( 5865 PWs) bands (ev): -8.4245 -8.4245 -7.9096 -7.9094 -7.4806 -7.4796 -7.3955 -7.3943 -2.0584 -2.0538 -0.7319 -0.7234 0.5677 0.5807 0.9178 0.9525 1.3496 1.3932 1.4120 1.4925 1.6644 1.7367 1.8101 1.9120 2.5267 2.5688 2.6255 2.6589 2.8443 2.8654 2.9798 2.9848 3.8730 3.8868 3.9447 3.9676 4.0470 4.0538 4.0888 4.0935 4.2088 4.2190 4.3166 4.3453 4.4607 4.4778 4.5298 4.5470 4.8449 4.8545 5.2814 5.2890 7.4505 7.4847 7.7152 7.7397 8.2541 8.2607 9.0489 9.0666 9.8017 9.8183 k = 0.0372 0.5357 0.4108 ( 5860 PWs) bands (ev): -8.4276 -8.4276 -7.9088 -7.9087 -7.4657 -7.4647 -7.4065 -7.4053 -2.0651 -2.0621 -0.7230 -0.7172 0.5639 0.5727 0.9199 0.9436 1.3608 1.3963 1.4191 1.4804 1.6839 1.7585 1.7870 1.8819 2.5346 2.5636 2.6333 2.6568 2.8465 2.8604 2.9854 2.9884 3.8742 3.8837 3.9489 3.9646 4.0483 4.0534 4.0900 4.0931 4.2100 4.2169 4.3311 4.3526 4.4617 4.4739 4.5319 4.5452 4.8377 4.8445 5.2741 5.2796 7.4685 7.4931 7.7139 7.7317 8.2667 8.2713 9.0686 9.0812 9.8010 9.8129 k = 0.0186 0.5304 0.4175 ( 5856 PWs) bands (ev): -8.4295 -8.4295 -7.9084 -7.9083 -7.4523 -7.4514 -7.4173 -7.4163 -2.0689 -2.0673 -0.7169 -0.7141 0.5626 0.5670 0.9236 0.9357 1.3711 1.3892 1.4351 1.4664 1.7055 1.7519 1.7952 1.8519 2.5424 2.5572 2.6409 2.6530 2.8491 2.8560 2.9890 2.9904 3.8759 3.8807 3.9531 3.9611 4.0498 4.0525 4.0910 4.0925 4.2114 4.2149 4.3432 4.3548 4.4635 4.4700 4.5349 4.5421 4.8340 4.8375 5.2702 5.2730 7.4830 7.4960 7.7147 7.7242 8.2751 8.2775 9.0819 9.0884 9.8028 9.8091 k = 0.0000 0.5250 0.4241 ( 5850 PWs) bands (ev): -8.4301 -8.4301 -7.9082 -7.9082 -7.4447 -7.4447 -7.4232 -7.4232 -2.0696 -2.0696 -0.7140 -0.7140 0.5636 0.5636 0.9289 0.9289 1.3806 1.3806 1.4513 1.4513 1.7287 1.7287 1.8224 1.8224 2.5501 2.5501 2.6476 2.6476 2.8522 2.8522 2.9907 2.9907 3.8781 3.8781 3.9572 3.9572 4.0513 4.0513 4.0918 4.0918 4.2131 4.2131 4.3515 4.3515 4.4664 4.4664 4.5385 4.5385 4.8340 4.8340 5.2698 5.2698 7.4925 7.4925 7.7182 7.7182 8.2788 8.2788 9.0886 9.0886 9.8058 9.8058 k = 0.0000 0.5250 0.4241 ( 5850 PWs) bands (ev): -8.4301 -8.4301 -7.9082 -7.9082 -7.4447 -7.4447 -7.4232 -7.4232 -2.0696 -2.0696 -0.7140 -0.7140 0.5636 0.5636 0.9289 0.9289 1.3806 1.3806 1.4513 1.4513 1.7287 1.7287 1.8224 1.8224 2.5501 2.5501 2.6476 2.6476 2.8522 2.8522 2.9907 2.9907 3.8781 3.8781 3.9572 3.9572 4.0513 4.0513 4.0918 4.0918 4.2131 4.2131 4.3515 4.3515 4.4664 4.4664 4.5385 4.5385 4.8340 4.8340 5.2698 5.2698 7.4925 7.4925 7.7182 7.7182 8.2788 8.2788 9.0886 9.0886 9.8058 9.8058 k = 0.0086 0.5132 0.4387 ( 5854 PWs) bands (ev): -8.4296 -8.4296 -7.9081 -7.9080 -7.4449 -7.4448 -7.4238 -7.4237 -2.0697 -2.0687 -0.7169 -0.7157 0.5618 0.5627 0.9220 0.9299 1.3719 1.3880 1.4439 1.4533 1.7335 1.7365 1.8240 1.8299 2.5480 2.5519 2.6474 2.6482 2.8515 2.8533 2.9899 2.9909 3.8754 3.8806 3.9526 3.9622 4.0495 4.0535 4.0911 4.0921 4.2076 4.2205 4.3477 4.3562 4.4610 4.4737 4.5390 4.5392 4.8313 4.8387 5.2689 5.2692 7.4880 7.4923 7.7177 7.7189 8.2776 8.2790 9.0886 9.0911 9.7976 9.8077 k = 0.0172 0.5014 0.4533 ( 5854 PWs) bands (ev): -8.4279 -8.4279 -7.9077 -7.9076 -7.4454 -7.4453 -7.4255 -7.4254 -2.0690 -2.0670 -0.7244 -0.7221 0.5574 0.5592 0.9094 0.9245 1.3631 1.3937 1.4328 1.4509 1.7500 1.7555 1.8348 1.8454 2.5457 2.5535 2.6473 2.6490 2.8512 2.8546 2.9886 2.9905 3.8726 3.8825 3.9485 3.9674 4.0482 4.0562 4.0900 4.0917 4.2046 4.2296 4.3447 4.3613 4.4576 4.4828 4.5408 4.5409 4.8309 4.8453 5.2664 5.2670 7.4788 7.4875 7.7172 7.7197 8.2755 8.2782 9.0907 9.0957 9.7835 9.8030 k = 0.0259 0.4896 0.4680 ( 5862 PWs) bands (ev): -8.4251 -8.4251 -7.9071 -7.9070 -7.4462 -7.4462 -7.4284 -7.4282 -2.0674 -2.0645 -0.7365 -0.7331 0.5501 0.5528 0.8913 0.9126 1.3557 1.3980 1.4206 1.4468 1.7754 1.7828 1.8542 1.8676 2.5433 2.5550 2.6475 2.6502 2.8511 2.8561 2.9868 2.9896 3.8700 3.8837 3.9452 3.9728 4.0474 4.0590 4.0886 4.0907 4.2044 4.2399 4.3428 4.3666 4.4562 4.4938 4.5435 4.5442 4.8328 4.8537 5.2623 5.2633 7.4655 7.4784 7.7169 7.7206 8.2724 8.2765 9.0945 9.1018 9.7642 9.7921 k = 0.0345 0.4778 0.4826 ( 5860 PWs) bands (ev): -8.4213 -8.4212 -7.9062 -7.9060 -7.4474 -7.4473 -7.4323 -7.4320 -2.0650 -2.0611 -0.7527 -0.7483 0.5399 0.5436 0.8681 0.8941 1.3512 1.4015 1.4099 1.4440 1.8069 1.8158 1.8809 1.8950 2.5409 2.5562 2.6480 2.6518 2.8512 2.8578 2.9844 2.9882 3.8677 3.8838 3.9429 3.9783 4.0470 4.0620 4.0872 4.0891 4.2070 4.2509 4.3420 4.3719 4.4570 4.5064 4.5472 4.5495 4.8373 4.8638 5.2566 5.2581 7.4485 7.4656 7.7165 7.7215 8.2684 8.2738 9.0988 9.1083 9.7410 9.7757 k = 0.0431 0.4660 0.4972 ( 5854 PWs) bands (ev): -8.4163 -8.4162 -7.9051 -7.9049 -7.4489 -7.4488 -7.4372 -7.4369 -2.0618 -2.0569 -0.7729 -0.7674 0.5267 0.5313 0.8403 0.8691 1.3508 1.4023 1.4050 1.4447 1.8419 1.8523 1.9134 1.9260 2.5386 2.5575 2.6488 2.6537 2.8515 2.8597 2.9816 2.9863 3.8658 3.8829 3.9417 3.9839 4.0468 4.0648 4.0857 4.0873 4.2125 4.2624 4.3422 4.3766 4.4602 4.5205 4.5523 4.5570 4.8443 4.8754 5.2492 5.2513 7.4285 7.4498 7.7160 7.7221 8.2636 8.2701 9.1024 9.1137 9.7153 9.7550 k = 0.0517 0.4541 0.5118 ( 5852 PWs) bands (ev): -8.4103 -8.4102 -7.9039 -7.9037 -7.4508 -7.4507 -7.4432 -7.4428 -2.0576 -2.0517 -0.7967 -0.7903 0.5106 0.5160 0.8082 0.8385 1.3550 1.3988 1.4099 1.4499 1.8790 1.8906 1.9497 1.9594 2.5368 2.5587 2.6500 2.6561 2.8519 2.8616 2.9784 2.9839 3.8644 3.8810 3.9415 3.9895 4.0465 4.0674 4.0845 4.0854 4.2209 4.2739 4.3433 4.3805 4.4661 4.5359 4.5590 4.5668 4.8537 4.8883 5.2400 5.2429 7.4064 7.4317 7.7151 7.7224 8.2578 8.2654 9.1035 9.1160 9.6888 9.7313 k = 0.0603 0.4423 0.5265 ( 5848 PWs) bands (ev): -8.4032 -8.4030 -7.9026 -7.9023 -7.4530 -7.4530 -7.4499 -7.4496 -2.0524 -2.0457 -0.8236 -0.8164 0.4916 0.4978 0.7727 0.8033 1.3639 1.3998 1.4171 1.4595 1.9171 1.9294 1.9883 1.9940 2.5356 2.5603 2.6515 2.6589 2.8522 2.8635 2.9748 2.9810 3.8634 3.8784 3.9422 3.9951 4.0459 4.0696 4.0837 4.0837 4.2320 4.2850 4.3453 4.3834 4.4748 4.5521 4.5680 4.5789 4.8656 4.9024 5.2291 5.2329 7.3830 7.4122 7.7136 7.7220 8.2512 8.2597 9.1005 9.1134 9.6634 9.7061 k = 0.0690 0.4305 0.5411 ( 5848 PWs) bands (ev): -8.3950 -8.3949 -7.9012 -7.9009 -7.4579 -7.4573 -7.4554 -7.4551 -2.0463 -2.0387 -0.8533 -0.8453 0.4699 0.4769 0.7345 0.7644 1.3770 1.4055 1.4275 1.4732 1.9551 1.9677 2.0278 2.0287 2.5354 2.5622 2.6535 2.6622 2.8524 2.8654 2.9710 2.9777 3.8630 3.8754 3.9435 4.0005 4.0448 4.0712 4.0824 4.0837 4.2458 4.2954 4.3483 4.3849 4.4866 4.5680 4.5803 4.5932 4.8797 4.9177 5.2164 5.2214 7.3591 7.3922 7.7111 7.7206 8.2439 8.2531 9.0915 9.1038 9.6410 9.6809 k = 0.0776 0.4187 0.5557 ( 5844 PWs) bands (ev): -8.3859 -8.3857 -7.8998 -7.8995 -7.4662 -7.4656 -7.4583 -7.4580 -2.0392 -2.0308 -0.8854 -0.8767 0.4461 0.4537 0.6943 0.7230 1.3939 1.4157 1.4415 1.4905 1.9924 2.0046 2.0627 2.0671 2.5367 2.5649 2.6561 2.6660 2.8522 2.8671 2.9670 2.9740 3.8630 3.8723 3.9452 4.0055 4.0432 4.0723 4.0817 4.0847 4.2620 4.3046 4.3527 4.3853 4.5014 4.5826 4.5967 4.6097 4.8958 4.9340 5.2020 5.2084 7.3356 7.3723 7.7075 7.7179 8.2359 8.2457 9.0752 9.0856 9.6230 9.6566 k = 0.0862 0.4069 0.5703 ( 5850 PWs) bands (ev): -8.3757 -8.3755 -7.8986 -7.8983 -7.4752 -7.4745 -7.4615 -7.4612 -2.0310 -2.0218 -0.9196 -0.9102 0.4204 0.4285 0.6527 0.6800 1.4139 1.4304 1.4590 1.5110 2.0281 2.0393 2.0949 2.1052 2.5398 2.5685 2.6592 2.6703 2.8517 2.8688 2.9628 2.9700 3.8634 3.8692 3.9472 4.0099 4.0411 4.0732 4.0816 4.0867 4.2807 4.3121 4.3592 4.3846 4.5189 4.5971 4.6159 4.6279 4.9137 4.9512 5.1858 5.1940 7.3130 7.3534 7.7022 7.7135 8.2273 8.2374 9.0505 9.0581 9.6100 9.6325 k = 0.0948 0.3951 0.5850 ( 5850 PWs) bands (ev): -8.3645 -8.3643 -7.8976 -7.8972 -7.4847 -7.4840 -7.4650 -7.4647 -2.0217 -2.0118 -0.9554 -0.9454 0.3934 0.4019 0.6104 0.6362 1.4361 1.4493 1.4798 1.5342 2.0615 2.0711 2.1243 2.1413 2.5454 2.5735 2.6630 2.6750 2.8508 2.8703 2.9587 2.9657 3.8641 3.8664 3.9492 4.0135 4.0386 4.0742 4.0818 4.0894 4.3014 4.3177 4.3685 4.3833 4.5390 4.6124 4.6365 4.6476 4.9331 4.9691 5.1681 5.1783 7.2921 7.3358 7.6949 7.7071 8.2181 8.2285 9.0173 9.0214 9.6018 9.6072 k = 0.1034 0.3833 0.5996 ( 5852 PWs) bands (ev): -8.3525 -8.3522 -7.8969 -7.8965 -7.4945 -7.4938 -7.4687 -7.4684 -2.0112 -2.0006 -0.9926 -0.9821 0.3656 0.3744 0.5679 0.5922 1.4599 1.4725 1.5036 1.5599 2.0920 2.0995 2.1501 2.1746 2.5539 2.5801 2.6675 2.6803 2.8495 2.8717 2.9546 2.9611 3.8640 3.8652 3.9513 4.0162 4.0356 4.0755 4.0824 4.0927 4.3217 4.3237 4.3809 4.3821 4.5611 4.6285 4.6579 4.6684 4.9534 4.9874 5.1489 5.1616 7.2733 7.3202 7.6855 7.6983 8.2085 8.2190 8.9761 8.9768 9.5800 9.5964 k = 0.1121 0.3714 0.6142 ( 5852 PWs) bands (ev): -8.3395 -8.3392 -7.8967 -7.8963 -7.5044 -7.5037 -7.4728 -7.4725 -1.9996 -1.9883 -1.0309 -1.0198 0.3374 0.3463 0.5257 0.5485 1.4850 1.4991 1.5299 1.5876 2.1190 2.1241 2.1717 2.2046 2.5655 2.5888 2.6726 2.6862 2.8478 2.8730 2.9507 2.9563 3.8620 3.8663 3.9533 4.0180 4.0324 4.0772 4.0833 4.0966 4.3247 4.3454 4.3835 4.3961 4.5848 4.6451 4.6797 4.6899 4.9744 5.0061 5.1287 5.1444 7.2570 7.3068 7.6736 7.6871 8.1986 8.2090 8.9255 8.9280 9.5527 9.5884 k = 0.1207 0.3596 0.6288 ( 5860 PWs) bands (ev): -8.3256 -8.3253 -7.8971 -7.8967 -7.5144 -7.5136 -7.4772 -7.4769 -1.9868 -1.9749 -1.0700 -1.0584 0.3092 0.3182 0.4842 0.5056 1.5117 1.5283 1.5584 1.6169 2.1419 2.1446 2.1885 2.2305 2.5803 2.5998 2.6784 2.6926 2.8459 2.8742 2.9468 2.9514 3.8605 3.8676 3.9551 4.0190 4.0289 4.0789 4.0842 4.1008 4.3273 4.3594 4.3946 4.4141 4.6095 4.6618 4.7018 4.7116 4.9952 5.0246 5.1078 5.1272 7.2435 7.2959 7.6591 7.6731 8.1884 8.1985 8.8691 8.8742 9.5269 9.5720 k = 0.1293 0.3478 0.6435 ( 5858 PWs) bands (ev): -8.3109 -8.3106 -7.8984 -7.8979 -7.5241 -7.5233 -7.4818 -7.4815 -1.9727 -1.9602 -1.1096 -1.0976 0.2816 0.2906 0.4437 0.4638 1.5399 1.5592 1.5887 1.6477 2.1605 2.1606 2.2007 2.2519 2.5979 2.6131 2.6848 2.6995 2.8439 2.8753 2.9431 2.9464 3.8596 3.8690 3.9568 4.0197 4.0252 4.0807 4.0853 4.1051 4.3302 4.3628 4.4183 4.4346 4.6347 4.6782 4.7239 4.7332 5.0150 5.0421 5.0873 5.1110 7.2329 7.2877 7.6420 7.6565 8.1779 8.1877 8.8091 8.8162 9.5039 9.5525 k = 0.1379 0.3360 0.6581 ( 5856 PWs) bands (ev): -8.2954 -8.2951 -7.9005 -7.9001 -7.5333 -7.5326 -7.4867 -7.4864 -1.9573 -1.9443 -1.1496 -1.1372 0.2548 0.2637 0.4045 0.4235 1.5696 1.5914 1.6205 1.6795 2.1716 2.1748 2.2088 2.2685 2.6177 2.6287 2.6918 2.7070 2.8420 2.8764 2.9394 2.9414 3.8593 3.8704 3.9584 4.0201 4.0214 4.0824 4.0864 4.1091 4.3336 4.3628 4.4472 4.4575 4.6598 4.6939 4.7460 4.7542 5.0317 5.0536 5.0726 5.0980 7.2253 7.2821 7.6225 7.6375 8.1671 8.1766 8.7468 8.7553 9.4847 9.5350 k = 0.1466 0.3242 0.6727 ( 5852 PWs) bands (ev): -8.2792 -8.2789 -7.9038 -7.9034 -7.5419 -7.5412 -7.4918 -7.4915 -1.9406 -1.9271 -1.1897 -1.1770 0.2293 0.2380 0.3669 0.3850 1.6004 1.6244 1.6534 1.7122 2.1777 2.1846 2.2133 2.2800 2.6387 2.6461 2.6992 2.7152 2.8405 2.8773 2.9358 2.9364 3.8595 3.8717 3.9598 4.0173 4.0205 4.0839 4.0875 4.1127 4.3380 4.3626 4.4776 4.4821 4.6843 4.7085 4.7680 4.7744 5.0406 5.0416 5.0814 5.0928 7.2208 7.2791 7.6008 7.6164 8.1561 8.1652 8.6832 8.6926 9.4696 9.5211 k = 0.1552 0.3124 0.6873 ( 5852 PWs) bands (ev): -8.2623 -8.2620 -7.9084 -7.9081 -7.5496 -7.5489 -7.4972 -7.4968 -1.9226 -1.9087 -1.2298 -1.2167 0.2052 0.2137 0.3311 0.3484 1.6322 1.6580 1.6871 1.7453 2.1789 2.1904 2.2147 2.2864 2.6599 2.6649 2.7070 2.7239 2.8394 2.8781 2.9316 2.9321 3.8603 3.8730 3.9611 4.0131 4.0210 4.0851 4.0886 4.1156 4.3434 4.3632 4.5075 4.5079 4.7073 4.7222 4.7897 4.7937 5.0247 5.0387 5.0957 5.0989 7.2192 7.2786 7.5775 7.5936 8.1449 8.1535 8.6195 8.6292 9.4591 9.5113 k = 0.1638 0.3006 0.7020 ( 5854 PWs) bands (ev): -8.2448 -8.2445 -7.9145 -7.9141 -7.5563 -7.5556 -7.5027 -7.5024 -1.9033 -1.8890 -1.2698 -1.2564 0.1829 0.1911 0.2974 0.3140 1.6646 1.6917 1.7213 1.7788 2.1755 2.1924 2.2134 2.2878 2.6805 2.6844 2.7151 2.7335 2.8386 2.8788 2.9270 2.9284 3.8616 3.8743 3.9621 4.0089 4.0218 4.0862 4.0894 4.1177 4.3501 4.3650 4.5333 4.5351 4.7286 4.7359 4.8112 4.8122 5.0101 5.0314 5.1087 5.1105 7.2204 7.2803 7.5530 7.5697 8.1336 8.1418 8.5564 8.5662 9.4532 9.5059 k = 0.1724 0.2888 0.7166 ( 5854 PWs) bands (ev): -8.2267 -8.2264 -7.9220 -7.9217 -7.5618 -7.5612 -7.5084 -7.5081 -1.8826 -1.8680 -1.3095 -1.2958 0.1626 0.1704 0.2658 0.2819 1.6974 1.7254 1.7558 1.8124 2.1682 2.1910 2.2094 2.2846 2.6994 2.7039 2.7234 2.7439 2.8383 2.8791 2.9226 2.9245 3.8633 3.8754 3.9630 4.0046 4.0228 4.0871 4.0902 4.1190 4.3582 4.3682 4.5566 4.5578 4.7480 4.7511 4.8302 4.8322 4.9993 5.0239 5.1194 5.1224 7.2240 7.2841 7.5278 7.5453 8.1224 8.1302 8.4947 8.5043 9.4519 9.5049 k = 0.1810 0.2769 0.7312 ( 5850 PWs) bands (ev): -8.2082 -8.2078 -7.9311 -7.9309 -7.5660 -7.5655 -7.5142 -7.5139 -1.8607 -1.8457 -1.3488 -1.3348 0.1445 0.1519 0.2366 0.2524 1.7304 1.7588 1.7903 1.8459 2.1576 2.1865 2.2027 2.2770 2.7161 2.7224 2.7324 2.7554 2.8381 2.8792 2.9187 2.9207 3.8654 3.8765 3.9637 4.0004 4.0241 4.0879 4.0908 4.1196 4.3677 4.3730 4.5731 4.5752 4.7667 4.7698 4.8482 4.8526 4.9925 5.0181 5.1273 5.1323 7.2300 7.2897 7.5025 7.5211 8.1116 8.1190 8.4353 8.4444 9.4551 9.5080 k = 0.1897 0.2651 0.7458 ( 5856 PWs) bands (ev): -8.1892 -8.1889 -7.9418 -7.9417 -7.5690 -7.5685 -7.5200 -7.5197 -1.8374 -1.8222 -1.3876 -1.3734 0.1288 0.1356 0.2099 0.2255 1.7634 1.7916 1.8243 1.8790 2.1442 2.1794 2.1935 2.2655 2.7301 2.7367 2.7446 2.7673 2.8380 2.8790 2.9152 2.9168 3.8678 3.8774 3.9642 3.9963 4.0256 4.0885 4.0911 4.1195 4.3788 4.3795 4.5795 4.5865 4.7865 4.7933 4.8662 4.8722 4.9897 5.0141 5.1319 5.1391 7.2379 7.2967 7.4777 7.4976 8.1017 8.1089 8.3787 8.3873 9.4622 9.5150 k = 0.1983 0.2533 0.7604 ( 5858 PWs) bands (ev): -8.1699 -8.1696 -7.9541 -7.9540 -7.5706 -7.5703 -7.5259 -7.5257 -1.8128 -1.7973 -1.4257 -1.4113 0.1156 0.1218 0.1858 0.2014 1.7959 1.8235 1.8577 1.9117 2.1283 2.1700 2.1821 2.2503 2.7419 2.7460 2.7603 2.7790 2.8376 2.8786 2.9121 2.9129 3.8703 3.8783 3.9645 3.9925 4.0272 4.0891 4.0913 4.1188 4.3876 4.3913 4.5777 4.5892 4.8091 4.8209 4.8839 4.8909 4.9900 5.0119 5.1327 5.1423 7.2474 7.3050 7.4539 7.4754 8.0933 8.1002 8.3258 8.3338 9.4728 9.5251 k = 0.2069 0.2415 0.7751 ( 5870 PWs) bands (ev): -8.1503 -8.1500 -7.9677 -7.9677 -7.5710 -7.5707 -7.5318 -7.5315 -1.7869 -1.7712 -1.4632 -1.4486 0.1049 0.1104 0.1645 0.1804 1.8277 1.8543 1.8899 1.9438 2.1102 2.1586 2.1691 2.2321 2.7520 2.7541 2.7752 2.7894 2.8368 2.8785 2.9092 2.9093 3.8729 3.8790 3.9644 3.9890 4.0289 4.0896 4.0914 4.1178 4.3974 4.4053 4.5695 4.5837 4.8341 4.8504 4.9009 4.9085 4.9928 5.0113 5.1295 5.1415 7.2582 7.3141 7.4313 7.4548 8.0871 8.0937 8.2771 8.2845 9.4860 9.5376 k = 0.2155 0.2297 0.7897 ( 5866 PWs) bands (ev): -8.1306 -8.1303 -7.9827 -7.9827 -7.5703 -7.5701 -7.5376 -7.5374 -1.7598 -1.7439 -1.4999 -1.4852 0.0969 0.1015 0.1462 0.1625 1.8581 1.8837 1.9203 1.9752 2.0901 2.1457 2.1550 2.2113 2.7607 2.7617 2.7880 2.7975 2.8356 2.8790 2.9058 2.9067 3.8753 3.8796 3.9643 3.9862 4.0305 4.0900 4.0914 4.1165 4.4087 4.4208 4.5571 4.5721 4.8597 4.8793 4.9165 4.9246 4.9977 5.0123 5.1222 5.1367 7.2699 7.3238 7.4104 7.4360 8.0837 8.0902 8.2333 8.2401 9.5007 9.5513 k = 0.2241 0.2179 0.8043 ( 5866 PWs) bands (ev): -8.1109 -8.1106 -7.9989 -7.9988 -7.5685 -7.5683 -7.5432 -7.5430 -1.7315 -1.7154 -1.5356 -1.5209 0.0915 0.0950 0.1309 0.1480 1.8859 1.9118 1.9483 2.0055 2.0681 2.1321 2.1409 2.1885 2.7681 2.7684 2.7982 2.8030 2.8344 2.8803 2.9027 2.9040 3.8775 3.8801 3.9639 3.9839 4.0319 4.0904 4.0913 4.1153 4.4211 4.4374 4.5425 4.5564 4.8830 4.9049 4.9301 4.9384 5.0052 5.0159 5.1111 5.1282 7.2821 7.3338 7.3914 7.4193 8.0840 8.0903 8.1947 8.2011 9.5158 9.5653 k = 0.2328 0.2061 0.8189 ( 5864 PWs) bands (ev): -8.0912 -8.0910 -8.0161 -8.0160 -7.5658 -7.5657 -7.5485 -7.5484 -1.7022 -1.6857 -1.5703 -1.5558 0.0886 0.0907 0.1189 0.1372 1.9091 1.9391 1.9723 2.0339 2.0445 2.1193 2.1282 2.1643 2.7740 2.7741 2.8053 2.8060 2.8334 2.8825 2.9002 2.9014 3.8792 3.8804 3.9634 3.9824 4.0331 4.0908 4.0912 4.1142 4.4336 4.4550 4.5276 4.5385 4.9014 4.9251 4.9404 4.9480 5.0161 5.0233 5.0969 5.1169 7.2941 7.3437 7.3748 7.4048 8.0886 8.0948 8.1619 8.1679 9.5298 9.5782 k = 0.2414 0.1943 0.8336 ( 5856 PWs) bands (ev): -8.0718 -8.0715 -8.0340 -8.0339 -7.5623 -7.5623 -7.5536 -7.5535 -1.6723 -1.6550 -1.6034 -1.5896 0.0877 0.0884 0.1109 0.1305 1.9247 1.9661 1.9899 2.0195 2.0572 2.1118 2.1191 2.1402 2.7780 2.7780 2.8071 2.8091 2.8330 2.8848 2.8986 2.8991 3.8804 3.8807 3.9631 3.9815 4.0338 4.0910 4.0911 4.1135 4.4444 4.4723 4.5151 4.5206 4.9130 4.9394 4.9465 4.9513 5.0298 5.0331 5.0814 5.1056 7.3043 7.3524 7.3620 7.3935 8.0981 8.1043 8.1351 8.1407 9.5405 9.5887 k = 0.2500 0.1824 0.8482 ( 5848 PWs) bands (ev): -8.0531 -8.0527 -8.0522 -8.0522 -7.5587 -7.5587 -7.5578 -7.5577 -1.6498 -1.6270 -1.6270 -1.6187 0.0876 0.0876 0.1080 0.1282 1.9303 1.9896 1.9966 1.9967 2.0669 2.1157 2.1157 2.1229 2.7794 2.7794 2.8073 2.8102 2.8330 2.8859 2.8980 2.8980 3.8808 3.8808 3.9630 3.9812 4.0341 4.0910 4.0911 4.1132 4.4491 4.4829 4.5098 4.5099 4.9169 4.9479 4.9483 4.9484 5.0384 5.0384 5.0724 5.1001 7.3088 7.3565 7.3565 7.3885 8.1097 8.1177 8.1177 8.1214 9.5448 9.5933 k = 0.2500 0.1824 0.8482 ( 5848 PWs) bands (ev): -8.0531 -8.0527 -8.0522 -8.0522 -7.5587 -7.5587 -7.5578 -7.5577 -1.6498 -1.6270 -1.6270 -1.6187 0.0876 0.0876 0.1080 0.1282 1.9303 1.9896 1.9966 1.9967 2.0669 2.1157 2.1157 2.1229 2.7794 2.7794 2.8073 2.8102 2.8330 2.8859 2.8980 2.8980 3.8808 3.8808 3.9630 3.9812 4.0341 4.0910 4.0911 4.1132 4.4491 4.4829 4.5098 4.5099 4.9169 4.9479 4.9483 4.9484 5.0384 5.0384 5.0724 5.1001 7.3088 7.3565 7.3565 7.3885 8.1097 8.1177 8.1177 8.1214 9.5448 9.5933 k = 0.2632 0.1920 0.8363 ( 5856 PWs) bands (ev): -8.0631 -8.0629 -8.0424 -8.0422 -7.5606 -7.5606 -7.5556 -7.5556 -1.6597 -1.6418 -1.6167 -1.6045 0.0886 0.0894 0.1101 0.1300 1.9189 1.9633 1.9815 1.9873 2.0813 2.1173 2.1311 2.1471 2.7779 2.7800 2.8073 2.8098 2.8331 2.8855 2.8979 2.8987 3.8789 3.8832 3.9631 3.9811 4.0345 4.0887 4.0935 4.1132 4.4471 4.4779 4.5103 4.5151 4.9162 4.9397 4.9495 4.9541 5.0337 5.0401 5.0764 5.1023 7.3021 7.3488 7.3552 7.3863 8.1092 8.1153 8.1286 8.1338 9.5428 9.5920 k = 0.2763 0.2016 0.8244 ( 5853 PWs) bands (ev): -8.0727 -8.0725 -8.0332 -8.0331 -7.5627 -7.5626 -7.5531 -7.5530 -1.6749 -1.6587 -1.6010 -1.5882 0.0924 0.0942 0.1162 0.1354 1.8888 1.9185 1.9517 1.9583 2.1035 2.1248 2.1703 2.1917 2.7758 2.7796 2.8072 2.8088 2.8334 2.8844 2.8991 2.8993 3.8777 3.8861 3.9635 3.9811 4.0356 4.0862 4.0960 4.1132 4.4412 4.4665 4.5138 4.5251 4.9144 4.9300 4.9514 4.9581 5.0304 5.0400 5.0846 5.1074 7.2808 7.3259 7.3514 7.3815 8.1189 8.1237 8.1493 8.1548 9.5371 9.5863 k = 0.2895 0.2112 0.8125 ( 5855 PWs) bands (ev): -8.0814 -8.0812 -8.0253 -8.0252 -7.5644 -7.5644 -7.5507 -7.5505 -1.6895 -1.6743 -1.5858 -1.5732 0.0991 0.1020 0.1258 0.1441 1.8473 1.8681 1.9179 1.9232 2.1266 2.1388 2.2141 2.2384 2.7729 2.7781 2.8074 2.8076 2.8338 2.8827 2.8997 2.9013 3.8771 3.8896 3.9642 3.9810 4.0372 4.0837 4.0986 4.1132 4.4328 4.4527 4.5189 4.5359 4.9113 4.9194 4.9538 4.9603 5.0310 5.0417 5.0933 5.1134 7.2471 7.2899 7.3453 7.3742 8.1398 8.1431 8.1763 8.1819 9.5284 9.5782 k = 0.3026 0.2209 0.8006 ( 5855 PWs) bands (ev): -8.0892 -8.0889 -8.0185 -8.0185 -7.5659 -7.5658 -7.5484 -7.5482 -1.7025 -1.6882 -1.5717 -1.5596 0.1087 0.1126 0.1386 0.1557 1.8004 1.8158 1.8820 1.8856 2.1502 2.1564 2.2554 2.2822 2.7695 2.7752 2.8064 2.8078 2.8343 2.8809 2.8999 2.9038 3.8770 3.8934 3.9650 3.9811 4.0394 4.0812 4.1010 4.1130 4.4233 4.4379 4.5239 4.5460 4.9070 4.9085 4.9567 4.9609 5.0366 5.0464 5.1010 5.1191 7.2046 7.2449 7.3364 7.3639 8.1697 8.1711 8.2080 8.2139 9.5176 9.5686 k = 0.3158 0.2305 0.7888 ( 5850 PWs) bands (ev): -8.0959 -8.0957 -8.0130 -8.0130 -7.5670 -7.5669 -7.5463 -7.5461 -1.7136 -1.7000 -1.5590 -1.5476 0.1211 0.1258 0.1541 0.1700 1.7513 1.7631 1.8444 1.8468 2.1739 2.1758 2.2923 2.3212 2.7657 2.7711 2.8057 2.8088 2.8347 2.8789 2.9000 2.9064 3.8775 3.8974 3.9659 3.9813 4.0418 4.0788 4.1031 4.1127 4.4141 4.4230 4.5276 4.5546 4.8980 4.9014 4.9599 4.9610 5.0470 5.0544 5.1072 5.1240 7.1569 7.1944 7.3249 7.3510 8.2056 8.2061 8.2433 8.2496 9.5054 9.5581 k = 0.3289 0.2401 0.7769 ( 5848 PWs) bands (ev): -8.1017 -8.1015 -8.0087 -8.0087 -7.5678 -7.5677 -7.5445 -7.5443 -1.7223 -1.7095 -1.5478 -1.5373 0.1359 0.1414 0.1721 0.1867 1.7018 1.7111 1.8059 1.8074 2.1958 2.1973 2.3239 2.3544 2.7613 2.7658 2.8056 2.8104 2.8350 2.8769 2.8998 2.9086 3.8785 3.9014 3.9667 3.9817 4.0445 4.0765 4.1047 4.1122 4.4058 4.4086 4.5293 4.5609 4.8883 4.8948 4.9613 4.9632 5.0609 5.0655 5.1119 5.1280 7.1073 7.1416 7.3111 7.3359 8.2445 8.2467 8.2809 8.2878 9.4923 9.5469 k = 0.3421 0.2497 0.7650 ( 5840 PWs) bands (ev): -8.1064 -8.1062 -8.0056 -8.0056 -7.5682 -7.5681 -7.5431 -7.5428 -1.7285 -1.7164 -1.5382 -1.5286 0.1528 0.1590 0.1922 0.2055 1.6533 1.6605 1.7669 1.7679 2.2156 2.2200 2.3500 2.3815 2.7567 2.7595 2.8060 2.8127 2.8351 2.8749 2.8991 2.9102 3.8799 3.9054 3.9673 3.9823 4.0473 4.0743 4.1057 4.1115 4.3952 4.3990 4.5283 4.5646 4.8797 4.8880 4.9622 4.9665 5.0767 5.0789 5.1152 5.1315 7.0583 7.0892 7.2955 7.3192 8.2859 8.2897 8.3198 8.3272 9.4786 9.5353 k = 0.3553 0.2593 0.7531 ( 5834 PWs) bands (ev): -8.1101 -8.1098 -8.0038 -8.0037 -7.5684 -7.5682 -7.5421 -7.5417 -1.7320 -1.7205 -1.5303 -1.5216 0.1716 0.1782 0.2140 0.2260 1.6066 1.6121 1.7280 1.7289 2.2348 2.2417 2.3706 2.4025 2.7520 2.7528 2.8068 2.8155 2.8349 2.8729 2.8979 2.9108 3.8816 3.9091 3.9676 3.9829 4.0501 4.0723 4.1059 4.1106 4.3832 4.3941 4.5246 4.5652 4.8726 4.8813 4.9635 4.9696 5.0916 5.0925 5.1186 5.1359 7.0123 7.0394 7.2787 7.3015 8.3284 8.3336 8.3591 8.3670 9.4643 9.5232 k = 0.3684 0.2689 0.7412 ( 5834 PWs) bands (ev): -8.1126 -8.1124 -8.0032 -8.0031 -7.5682 -7.5680 -7.5414 -7.5411 -1.7324 -1.7217 -1.5241 -1.5164 0.1918 0.1988 0.2371 0.2476 1.5625 1.5666 1.6897 1.6907 2.2527 2.2620 2.3859 2.4176 2.7458 2.7475 2.8078 2.8187 2.8343 2.8708 2.8959 2.9101 3.8835 3.9124 3.9673 3.9836 4.0528 4.0705 4.1051 4.1094 4.3729 4.3912 4.5182 4.5630 4.8671 4.8754 4.9652 4.9726 5.1011 5.1012 5.1261 5.1443 6.9717 6.9946 7.2610 7.2832 8.3707 8.3770 8.3980 8.4062 9.4495 9.5108 k = 0.3816 0.2785 0.7293 ( 5835 PWs) bands (ev): -8.1141 -8.1138 -8.0039 -8.0038 -7.5676 -7.5674 -7.5412 -7.5408 -1.7298 -1.7198 -1.5196 -1.5129 0.2130 0.2202 0.2607 0.2698 1.5217 1.5247 1.6524 1.6537 2.2690 2.2805 2.3962 2.4272 2.7390 2.7433 2.8090 2.8221 2.8334 2.8688 2.8930 2.9079 3.8855 3.9151 3.9667 3.9842 4.0554 4.0690 4.1034 4.1080 4.3644 4.3904 4.5091 4.5581 4.8634 4.8706 4.9671 4.9751 5.1021 5.1033 5.1393 5.1572 6.9382 6.9567 7.2430 7.2646 8.4117 8.4186 8.4361 8.4444 9.4344 9.4980 k = 0.3947 0.2881 0.7174 ( 5833 PWs) bands (ev): -8.1144 -8.1141 -8.0060 -8.0058 -7.5667 -7.5665 -7.5413 -7.5409 -1.7240 -1.7147 -1.5169 -1.5112 0.2350 0.2421 0.2844 0.2921 1.4852 1.4871 1.6165 1.6182 2.2832 2.2968 2.4019 2.4317 2.7328 2.7397 2.8102 2.8249 2.8324 2.8667 2.8890 2.9038 3.8877 3.9171 3.9657 3.9847 4.0578 4.0676 4.1007 4.1064 4.3580 4.3916 4.4979 4.5508 4.8616 4.8673 4.9690 4.9772 5.0991 5.1004 5.1530 5.1708 6.9139 6.9275 7.2249 7.2461 8.4503 8.4574 8.4728 8.4807 9.4191 9.4848 k = 0.4079 0.2977 0.7055 ( 5831 PWs) bands (ev): -8.1135 -8.1133 -8.0094 -8.0092 -7.5655 -7.5652 -7.5418 -7.5414 -1.7149 -1.7064 -1.5159 -1.5113 0.2572 0.2641 0.3074 0.3137 1.4537 1.4546 1.5826 1.5848 2.2951 2.3105 2.4035 2.4317 2.7275 2.7371 2.8111 2.8255 2.8325 2.8646 2.8839 2.8978 3.8898 3.9182 3.9646 3.9849 4.0599 4.0665 4.0973 4.1044 4.3536 4.3947 4.4847 4.5415 4.8618 4.8657 4.9706 4.9784 5.0943 5.0947 5.1638 5.1817 6.9001 6.9087 7.2070 7.2279 8.4857 8.4923 8.5078 8.5148 9.4038 9.4712 k = 0.4211 0.3073 0.6937 ( 5836 PWs) bands (ev): -8.1115 -8.1113 -8.0142 -8.0140 -7.5639 -7.5636 -7.5425 -7.5421 -1.7026 -1.6948 -1.5167 -1.5132 0.2794 0.2859 0.3290 0.3340 1.4279 1.4280 1.5508 1.5537 2.3044 2.3211 2.4013 2.4275 2.7235 2.7356 2.8115 2.8224 2.8348 2.8625 2.8779 2.8900 3.8918 3.9181 3.9638 3.9846 4.0618 4.0655 4.0933 4.1021 4.3511 4.3994 4.4700 4.5305 4.8639 4.8659 4.9714 4.9783 5.0875 5.0889 5.1699 5.1877 6.8978 6.9013 7.1895 7.2102 8.5170 8.5229 8.5400 8.5460 9.3887 9.4575 k = 0.4342 0.3169 0.6818 ( 5840 PWs) bands (ev): -8.1083 -8.1081 -8.0205 -8.0202 -7.5620 -7.5617 -7.5434 -7.5430 -1.6871 -1.6801 -1.5193 -1.5169 0.3012 0.3071 0.3486 0.3523 1.4077 1.4086 1.5217 1.5253 2.3109 2.3283 2.3957 2.4197 2.7210 2.7354 2.8109 2.8166 2.8377 2.8604 2.8714 2.8806 3.8937 3.9167 3.9636 3.9837 4.0633 4.0647 4.0892 4.0993 4.3503 4.4055 4.4541 4.5182 4.8680 4.8680 4.9711 4.9761 5.0801 5.0840 5.1699 5.1875 6.9061 6.9077 7.1725 7.1931 8.5437 8.5489 8.5685 8.5736 9.3742 9.4438 k = 0.4474 0.3265 0.6699 ( 5838 PWs) bands (ev): -8.1040 -8.1038 -8.0282 -8.0280 -7.5597 -7.5594 -7.5444 -7.5440 -1.6684 -1.6622 -1.5236 -1.5223 0.3223 0.3273 0.3655 0.3681 1.3945 1.3964 1.4955 1.4998 2.3144 2.3316 2.3873 2.4086 2.7202 2.7364 2.8080 2.8086 2.8404 2.8583 2.8652 2.8706 3.8955 3.9143 3.9641 3.9823 4.0640 4.0642 4.0853 4.0961 4.3513 4.4126 4.4375 4.5049 4.8720 4.8738 4.9686 4.9713 5.0736 5.0807 5.1633 5.1807 6.9232 6.9295 7.1564 7.1769 8.5652 8.5699 8.5924 8.5967 9.3607 9.4307 k = 0.4605 0.3361 0.6580 ( 5842 PWs) bands (ev): -8.0985 -8.0982 -8.0376 -8.0373 -7.5571 -7.5568 -7.5454 -7.5450 -1.6467 -1.6414 -1.5297 -1.5294 0.3423 0.3464 0.3794 0.3810 1.3885 1.3914 1.4725 1.4775 2.3148 2.3306 2.3765 2.3944 2.7211 2.7384 2.7963 2.8033 2.8430 2.8556 2.8600 2.8619 3.8970 3.9110 3.9652 3.9801 4.0633 4.0645 4.0820 4.0924 4.3538 4.4171 4.4238 4.4909 4.8777 4.8811 4.9632 4.9632 5.0694 5.0798 5.1501 5.1673 6.9517 6.9623 7.1412 7.1616 8.5813 8.5855 8.6108 8.6145 9.3490 9.4140 k = 0.4737 0.3457 0.6461 ( 5838 PWs) bands (ev): -8.0918 -8.0916 -8.0484 -8.0482 -7.5542 -7.5539 -7.5463 -7.5459 -1.6223 -1.6179 -1.5381 -1.5375 0.3610 0.3640 0.3901 0.3910 1.3897 1.3935 1.4533 1.4587 2.3123 2.3248 2.3643 2.3776 2.7233 2.7405 2.7819 2.7937 2.8450 2.8512 2.8564 2.8576 3.8982 3.9071 3.9668 3.9774 4.0626 4.0639 4.0800 4.0883 4.3575 4.4020 4.4300 4.4764 4.8846 4.8891 4.9524 4.9545 5.0685 5.0816 5.1311 5.1481 6.9905 7.0046 7.1276 7.1475 8.5915 8.5951 8.6232 8.6262 9.3393 9.3854 k = 0.4868 0.3553 0.6342 ( 5836 PWs) bands (ev): -8.0840 -8.0837 -8.0609 -8.0607 -7.5510 -7.5506 -7.5470 -7.5466 -1.5958 -1.5926 -1.5477 -1.5464 0.3777 0.3792 0.3985 0.3988 1.3972 1.4012 1.4392 1.4442 2.3064 2.3135 2.3516 2.3588 2.7262 2.7397 2.7679 2.7793 2.8462 2.8476 2.8548 2.8560 3.8990 3.9031 3.9688 3.9742 4.0617 4.0625 4.0793 4.0840 4.3621 4.3847 4.4384 4.4617 4.8917 4.8957 4.9409 4.9436 5.0710 5.0853 5.1080 5.1240 7.0372 7.0524 7.1177 7.1356 8.5957 8.5981 8.6292 8.6311 9.3323 9.3562 k = 0.5000 0.3649 0.6223 ( 5830 PWs) bands (ev): -8.0751 -8.0751 -8.0747 -8.0747 -7.5476 -7.5476 -7.5469 -7.5469 -1.5729 -1.5729 -1.5510 -1.5510 0.3900 0.3901 0.4070 0.4071 1.4069 1.4069 1.4373 1.4373 2.2965 2.2965 2.3391 2.3391 2.7279 2.7279 2.7625 2.7625 2.8462 2.8462 2.8554 2.8554 3.8992 3.8993 3.9709 3.9710 4.0606 4.0607 4.0795 4.0796 4.3675 4.3676 4.4467 4.4468 4.8951 4.8951 4.9345 4.9345 5.0757 5.0757 5.0973 5.0974 7.0844 7.0844 7.1310 7.1310 8.5939 8.5939 8.6287 8.6287 9.3280 9.3280 k = 0.5000 0.3649 0.6223 ( 5830 PWs) bands (ev): -8.0751 -8.0751 -8.0747 -8.0747 -7.5476 -7.5476 -7.5469 -7.5469 -1.5729 -1.5729 -1.5510 -1.5510 0.3900 0.3901 0.4070 0.4071 1.4069 1.4069 1.4373 1.4373 2.2965 2.2965 2.3391 2.3391 2.7279 2.7279 2.7625 2.7625 2.8462 2.8462 2.8554 2.8554 3.8992 3.8993 3.9709 3.9710 4.0606 4.0607 4.0795 4.0796 4.3675 4.3676 4.4467 4.4468 4.8951 4.8951 4.9345 4.9345 5.0757 5.0757 5.0973 5.0974 7.0844 7.0844 7.1310 7.1310 8.5939 8.5939 8.6287 8.6287 9.3280 9.3280 k = 0.5000 0.3649 0.6016 ( 5822 PWs) bands (ev): -8.0801 -8.0801 -8.0797 -8.0797 -7.5442 -7.5442 -7.5436 -7.5436 -1.5578 -1.5578 -1.5354 -1.5354 0.4050 0.4050 0.4254 0.4254 1.4130 1.4131 1.4456 1.4456 2.2681 2.2681 2.3106 2.3106 2.7109 2.7109 2.7473 2.7473 2.8453 2.8454 2.8574 2.8574 3.8961 3.8961 3.9700 3.9701 4.0581 4.0582 4.0762 4.0763 4.3575 4.3576 4.4401 4.4402 4.8881 4.8881 4.9287 4.9288 5.0575 5.0575 5.0793 5.0794 7.1261 7.1261 7.1738 7.1738 8.5798 8.5798 8.6167 8.6167 9.3015 9.3016 k = 0.5000 0.3649 0.5808 ( 5828 PWs) bands (ev): -8.0856 -8.0856 -8.0853 -8.0853 -7.5402 -7.5402 -7.5395 -7.5395 -1.5426 -1.5426 -1.5197 -1.5197 0.4214 0.4214 0.4455 0.4456 1.4191 1.4192 1.4544 1.4544 2.2390 2.2390 2.2813 2.2814 2.6929 2.6929 2.7306 2.7306 2.8448 2.8448 2.8602 2.8602 3.8934 3.8934 3.9690 3.9691 4.0558 4.0559 4.0728 4.0729 4.3473 4.3473 4.4321 4.4322 4.8808 4.8808 4.9229 4.9229 5.0402 5.0402 5.0620 5.0620 7.1693 7.1693 7.2181 7.2181 8.5595 8.5595 8.5979 8.5979 9.2746 9.2746 k = 0.5000 0.3649 0.5601 ( 5836 PWs) bands (ev): -8.0919 -8.0919 -8.0915 -8.0915 -7.5355 -7.5355 -7.5348 -7.5348 -1.5277 -1.5277 -1.5043 -1.5043 0.4394 0.4394 0.4676 0.4676 1.4251 1.4251 1.4638 1.4638 2.2096 2.2096 2.2516 2.2517 2.6741 2.6741 2.7127 2.7127 2.8446 2.8446 2.8634 2.8634 3.8912 3.8912 3.9678 3.9679 4.0536 4.0537 4.0693 4.0693 4.3373 4.3373 4.4231 4.4232 4.8733 4.8733 4.9171 4.9171 5.0241 5.0242 5.0454 5.0455 7.2135 7.2136 7.2633 7.2633 8.5338 8.5338 8.5731 8.5731 9.2471 9.2471 k = 0.5000 0.3649 0.5394 ( 5830 PWs) bands (ev): -8.0986 -8.0986 -8.0983 -8.0983 -7.5301 -7.5301 -7.5294 -7.5294 -1.5132 -1.5132 -1.4895 -1.4895 0.4590 0.4591 0.4914 0.4915 1.4308 1.4308 1.4736 1.4737 2.1800 2.1800 2.2219 2.2219 2.6549 2.6549 2.6940 2.6941 2.8449 2.8449 2.8667 2.8667 3.8894 3.8894 3.9667 3.9668 4.0514 4.0515 4.0656 4.0656 4.3280 4.3281 4.4132 4.4134 4.8655 4.8655 4.9113 4.9113 5.0094 5.0095 5.0299 5.0299 7.2580 7.2581 7.3087 7.3087 8.5037 8.5037 8.5433 8.5433 9.2187 9.2188 k = 0.5000 0.3649 0.5186 ( 5818 PWs) bands (ev): -8.1060 -8.1060 -8.1057 -8.1057 -7.5240 -7.5240 -7.5232 -7.5232 -1.4995 -1.4995 -1.4755 -1.4755 0.4804 0.4804 0.5172 0.5172 1.4363 1.4363 1.4837 1.4837 2.1507 2.1507 2.1925 2.1925 2.6353 2.6353 2.6749 2.6749 2.8455 2.8455 2.8702 2.8702 3.8880 3.8881 3.9656 3.9657 4.0486 4.0487 4.0622 4.0622 4.3199 4.3200 4.4030 4.4031 4.8574 4.8574 4.9055 4.9056 4.9962 4.9962 5.0153 5.0154 7.3021 7.3021 7.3535 7.3535 8.4703 8.4703 8.5097 8.5097 9.1895 9.1895 k = 0.5000 0.3649 0.4979 ( 5832 PWs) bands (ev): -8.1139 -8.1139 -8.1136 -8.1136 -7.5171 -7.5171 -7.5164 -7.5164 -1.4868 -1.4868 -1.4626 -1.4626 0.5034 0.5034 0.5449 0.5449 1.4413 1.4414 1.4938 1.4938 2.1217 2.1217 2.1637 2.1638 2.6155 2.6155 2.6554 2.6554 2.8464 2.8464 2.8737 2.8738 3.8867 3.8868 3.9645 3.9645 4.0442 4.0444 4.0595 4.0596 4.3133 4.3134 4.3926 4.3927 4.8489 4.8489 4.8997 4.8997 4.9843 4.9844 5.0020 5.0021 7.3448 7.3449 7.3968 7.3968 8.4347 8.4348 8.4734 8.4734 9.1594 9.1594 k = 0.5000 0.3649 0.4771 ( 5826 PWs) bands (ev): -8.1223 -8.1223 -8.1220 -8.1220 -7.5097 -7.5097 -7.5089 -7.5089 -1.4753 -1.4753 -1.4509 -1.4509 0.5281 0.5281 0.5744 0.5744 1.4460 1.4460 1.5038 1.5038 2.0934 2.0934 2.1360 2.1360 2.5956 2.5956 2.6358 2.6358 2.8477 2.8477 2.8775 2.8775 3.8857 3.8857 3.9634 3.9635 4.0379 4.0380 4.0580 4.0581 4.3087 4.3088 4.3825 4.3827 4.8401 4.8401 4.8936 4.8937 4.9738 4.9739 4.9902 4.9903 7.3855 7.3855 7.4376 7.4376 8.3983 8.3983 8.4357 8.4357 9.1285 9.1286 k = 0.5000 0.3649 0.4564 ( 5818 PWs) bands (ev): -8.1310 -8.1310 -8.1307 -8.1307 -7.5016 -7.5016 -7.5008 -7.5008 -1.4652 -1.4652 -1.4408 -1.4408 0.5546 0.5546 0.6058 0.6058 1.4502 1.4502 1.5136 1.5136 2.0660 2.0660 2.1096 2.1096 2.5757 2.5757 2.6163 2.6163 2.8493 2.8493 2.8814 2.8814 3.8845 3.8846 3.9624 3.9625 4.0297 4.0298 4.0574 4.0575 4.3064 4.3065 4.3732 4.3733 4.8309 4.8309 4.8874 4.8874 4.9644 4.9644 4.9803 4.9804 7.4231 7.4231 7.4750 7.4750 8.3619 8.3619 8.3977 8.3977 9.0973 9.0973 k = 0.5000 0.3649 0.4356 ( 5820 PWs) bands (ev): -8.1401 -8.1401 -8.1398 -8.1398 -7.4929 -7.4929 -7.4922 -7.4922 -1.4566 -1.4566 -1.4323 -1.4323 0.5828 0.5828 0.6390 0.6390 1.4539 1.4539 1.5228 1.5228 2.0397 2.0397 2.0847 2.0847 2.5558 2.5558 2.5969 2.5969 2.8513 2.8513 2.8856 2.8856 3.8832 3.8832 3.9615 3.9616 4.0199 4.0200 4.0574 4.0575 4.3064 4.3065 4.3650 4.3651 4.8212 4.8212 4.8808 4.8808 4.9556 4.9556 4.9726 4.9726 7.4567 7.4567 7.5080 7.5080 8.3264 8.3264 8.3604 8.3605 9.0661 9.0661 k = 0.5000 0.3649 0.4149 ( 5822 PWs) bands (ev): -8.1495 -8.1495 -8.1492 -8.1492 -7.4838 -7.4838 -7.4830 -7.4830 -1.4496 -1.4496 -1.4255 -1.4255 0.6127 0.6127 0.6739 0.6739 1.4569 1.4569 1.5315 1.5315 2.0146 2.0146 2.0615 2.0616 2.5360 2.5361 2.5777 2.5777 2.8538 2.8538 2.8899 2.8900 3.8815 3.8815 3.9604 3.9605 4.0089 4.0090 4.0577 4.0578 4.3088 4.3088 4.3583 4.3584 4.8112 4.8112 4.8738 4.8738 4.9473 4.9474 4.9672 4.9672 7.4855 7.4855 7.5357 7.5357 8.2927 8.2927 8.3249 8.3249 9.0355 9.0355 k = 0.5000 0.3649 0.3941 ( 5818 PWs) bands (ev): -8.1590 -8.1590 -8.1587 -8.1587 -7.4742 -7.4742 -7.4735 -7.4735 -1.4442 -1.4442 -1.4205 -1.4205 0.6441 0.6441 0.7103 0.7103 1.4592 1.4592 1.5392 1.5392 1.9909 1.9909 2.0403 2.0404 2.5165 2.5165 2.5588 2.5588 2.8567 2.8567 2.8946 2.8946 3.8792 3.8793 3.9591 3.9592 3.9974 3.9975 4.0584 4.0584 4.3132 4.3133 4.3537 4.3538 4.8008 4.8008 4.8663 4.8663 4.9399 4.9399 4.9639 4.9639 7.5089 7.5089 7.5574 7.5574 8.2609 8.2609 8.2917 8.2917 9.0060 9.0060 k = 0.5000 0.3649 0.3734 ( 5828 PWs) bands (ev): -8.1687 -8.1687 -8.1684 -8.1684 -7.4644 -7.4644 -7.4636 -7.4636 -1.4405 -1.4405 -1.4173 -1.4173 0.6771 0.6771 0.7483 0.7483 1.4608 1.4608 1.5461 1.5461 1.9686 1.9687 2.0212 2.0212 2.4971 2.4972 2.5402 2.5402 2.8602 2.8602 2.8995 2.8995 3.8762 3.8763 3.9564 3.9566 3.9864 3.9866 4.0591 4.0592 4.3192 4.3193 4.3515 4.3516 4.7901 4.7901 4.8583 4.8583 4.9334 4.9335 4.9622 4.9623 7.5263 7.5263 7.5728 7.5728 8.2312 8.2312 8.2613 8.2613 8.9783 8.9783 k = 0.5000 0.3649 0.3527 ( 5832 PWs) bands (ev): -8.1783 -8.1783 -8.1780 -8.1780 -7.4543 -7.4543 -7.4535 -7.4535 -1.4385 -1.4385 -1.4159 -1.4159 0.7114 0.7114 0.7875 0.7876 1.4616 1.4616 1.5518 1.5518 1.9479 1.9480 2.0041 2.0041 2.4781 2.4781 2.5218 2.5218 2.8643 2.8643 2.9046 2.9047 3.8724 3.8724 3.9507 3.9509 3.9785 3.9786 4.0600 4.0601 4.3262 4.3263 4.3525 4.3525 4.7792 4.7792 4.8498 4.8499 4.9282 4.9283 4.9620 4.9621 7.5377 7.5377 7.5820 7.5820 8.2031 8.2031 8.2335 8.2335 8.9528 8.9528 k = 0.5000 0.3649 0.3319 ( 5828 PWs) bands (ev): -8.1878 -8.1878 -8.1876 -8.1876 -7.4441 -7.4441 -7.4433 -7.4433 -1.4380 -1.4380 -1.4161 -1.4161 0.7470 0.7470 0.8279 0.8279 1.4615 1.4615 1.5563 1.5563 1.9288 1.9288 1.9891 1.9891 2.4594 2.4594 2.5037 2.5037 2.8690 2.8691 2.9101 2.9101 3.8676 3.8677 3.9405 3.9406 3.9752 3.9753 4.0609 4.0610 4.3334 4.3335 4.3572 4.3572 4.7682 4.7683 4.8409 4.8410 4.9244 4.9244 4.9629 4.9630 7.5435 7.5435 7.5854 7.5855 8.1763 8.1763 8.2078 8.2078 8.9299 8.9299 k = 0.5000 0.3649 0.3112 ( 5832 PWs) bands (ev): -8.1973 -8.1973 -8.1970 -8.1970 -7.4338 -7.4338 -7.4331 -7.4331 -1.4390 -1.4390 -1.4180 -1.4180 0.7835 0.7835 0.8692 0.8692 1.4606 1.4606 1.5595 1.5595 1.9113 1.9113 1.9760 1.9760 2.4412 2.4412 2.4859 2.4859 2.8744 2.8744 2.9158 2.9158 3.8620 3.8620 3.9274 3.9275 3.9751 3.9752 4.0618 4.0619 4.3405 4.3405 4.3656 4.3656 4.7573 4.7573 4.8316 4.8317 4.9218 4.9219 4.9647 4.9648 7.5443 7.5443 7.5842 7.5842 8.1501 8.1501 8.1833 8.1833 8.9098 8.9098 k = 0.5000 0.3649 0.2904 ( 5830 PWs) bands (ev): -8.2064 -8.2064 -8.2061 -8.2061 -7.4236 -7.4236 -7.4230 -7.4230 -1.4412 -1.4412 -1.4212 -1.4212 0.8209 0.8209 0.9111 0.9111 1.4587 1.4587 1.5615 1.5615 1.8954 1.8954 1.9647 1.9647 2.4234 2.4234 2.4683 2.4683 2.8803 2.8803 2.9217 2.9217 3.8555 3.8556 3.9132 3.9132 3.9769 3.9770 4.0627 4.0627 4.3480 4.3481 4.3767 4.3768 4.7464 4.7465 4.8221 4.8221 4.9206 4.9207 4.9672 4.9673 7.5413 7.5413 7.5794 7.5795 8.1239 8.1239 8.1590 8.1590 8.8924 8.8924 k = 0.5000 0.3649 0.2697 ( 5838 PWs) bands (ev): -8.2153 -8.2153 -8.2150 -8.2150 -7.4136 -7.4136 -7.4130 -7.4130 -1.4446 -1.4446 -1.4256 -1.4256 0.8589 0.8589 0.9534 0.9534 1.4560 1.4560 1.5621 1.5621 1.8811 1.8811 1.9549 1.9549 2.4061 2.4061 2.4510 2.4510 2.8868 2.8868 2.9277 2.9277 3.8483 3.8483 3.8985 3.8986 3.9798 3.9799 4.0635 4.0635 4.3566 4.3567 4.3895 4.3896 4.7358 4.7358 4.8123 4.8123 4.9206 4.9206 4.9703 4.9703 7.5358 7.5358 7.5725 7.5725 8.0969 8.0969 8.1337 8.1337 8.8774 8.8774 k = 0.5000 0.3649 0.2489 ( 5838 PWs) bands (ev): -8.2238 -8.2238 -8.2235 -8.2235 -7.4039 -7.4039 -7.4033 -7.4033 -1.4488 -1.4488 -1.4310 -1.4310 0.8972 0.8972 0.9958 0.9958 1.4523 1.4523 1.5615 1.5615 1.8684 1.8684 1.9463 1.9463 2.3895 2.3895 2.4339 2.4339 2.8938 2.8939 2.9337 2.9337 3.8405 3.8406 3.8840 3.8840 3.9835 3.9836 4.0641 4.0642 4.3665 4.3666 4.4032 4.4033 4.7255 4.7255 4.8023 4.8024 4.9218 4.9218 4.9737 4.9738 7.5291 7.5291 7.5647 7.5647 8.0688 8.0688 8.1070 8.1070 8.8641 8.8642 k = 0.5000 0.3649 0.2282 ( 5836 PWs) bands (ev): -8.2318 -8.2318 -8.2316 -8.2316 -7.3945 -7.3945 -7.3939 -7.3939 -1.4538 -1.4538 -1.4372 -1.4372 0.9356 0.9356 1.0379 1.0379 1.4477 1.4477 1.5595 1.5595 1.8574 1.8574 1.9387 1.9387 2.3736 2.3736 2.4172 2.4172 2.9013 2.9013 2.9397 2.9398 3.8325 3.8325 3.8698 3.8698 3.9880 3.9880 4.0647 4.0647 4.3776 4.3777 4.4172 4.4173 4.7156 4.7157 4.7923 4.7924 4.9241 4.9241 4.9774 4.9775 7.5224 7.5224 7.5571 7.5571 8.0393 8.0393 8.0785 8.0785 8.8520 8.8520 k = 0.5000 0.3649 0.2074 ( 5844 PWs) bands (ev): -8.2394 -8.2394 -8.2391 -8.2391 -7.3856 -7.3856 -7.3850 -7.3850 -1.4592 -1.4592 -1.4439 -1.4439 0.9738 0.9738 1.0795 1.0796 1.4422 1.4422 1.5563 1.5563 1.8481 1.8481 1.9317 1.9317 2.3586 2.3586 2.4009 2.4009 2.9090 2.9090 2.9456 2.9456 3.8242 3.8242 3.8562 3.8562 3.9928 3.9929 4.0650 4.0650 4.3899 4.3900 4.4312 4.4312 4.7063 4.7064 4.7822 4.7823 4.9274 4.9274 4.9811 4.9812 7.5170 7.5170 7.5510 7.5510 8.0082 8.0082 8.0479 8.0479 8.8403 8.8403 k = 0.5000 0.3649 0.1867 ( 5848 PWs) bands (ev): -8.2464 -8.2464 -8.2461 -8.2461 -7.3773 -7.3773 -7.3767 -7.3767 -1.4648 -1.4648 -1.4509 -1.4509 1.0115 1.0115 1.1202 1.1202 1.4358 1.4358 1.5517 1.5517 1.8404 1.8405 1.9250 1.9250 2.3446 2.3446 2.3852 2.3852 2.9168 2.9169 2.9511 2.9512 3.8161 3.8162 3.8433 3.8434 3.9981 3.9982 4.0650 4.0651 4.4029 4.4030 4.4447 4.4447 4.6978 4.6979 4.7721 4.7722 4.9317 4.9317 4.9847 4.9848 7.5136 7.5136 7.5471 7.5471 7.9755 7.9755 8.0155 8.0155 8.8282 8.8282 k = 0.5000 0.3649 0.1660 ( 5858 PWs) bands (ev): -8.2528 -8.2528 -8.2526 -8.2526 -7.3695 -7.3695 -7.3690 -7.3690 -1.4705 -1.4705 -1.4580 -1.4580 1.0485 1.0485 1.1596 1.1596 1.4287 1.4287 1.5458 1.5458 1.8346 1.8346 1.9183 1.9183 2.3318 2.3318 2.3700 2.3700 2.9247 2.9247 2.9563 2.9563 3.8083 3.8083 3.8313 3.8313 4.0037 4.0038 4.0648 4.0649 4.4163 4.4164 4.4574 4.4575 4.6901 4.6902 4.7620 4.7621 4.9368 4.9368 4.9880 4.9881 7.5132 7.5132 7.5463 7.5463 7.9413 7.9413 7.9814 7.9814 8.8154 8.8154 k = 0.5000 0.3649 0.1452 ( 5856 PWs) bands (ev): -8.2585 -8.2585 -8.2583 -8.2583 -7.3625 -7.3625 -7.3620 -7.3620 -1.4759 -1.4759 -1.4649 -1.4649 1.0845 1.0845 1.1970 1.1970 1.4208 1.4208 1.5385 1.5385 1.8305 1.8306 1.9113 1.9113 2.3203 2.3203 2.3557 2.3557 2.9324 2.9325 2.9610 2.9610 3.8011 3.8011 3.8204 3.8204 4.0095 4.0096 4.0643 4.0643 4.4298 4.4299 4.4692 4.4692 4.6835 4.6836 4.7519 4.7520 4.9426 4.9426 4.9908 4.9909 7.5163 7.5163 7.5491 7.5491 7.9060 7.9060 7.9458 7.9458 8.8017 8.8017 k = 0.5000 0.3649 0.1245 ( 5848 PWs) bands (ev): -8.2635 -8.2635 -8.2634 -8.2634 -7.3562 -7.3562 -7.3558 -7.3558 -1.4810 -1.4810 -1.4715 -1.4715 1.1191 1.1191 1.2320 1.2320 1.4126 1.4126 1.5296 1.5296 1.8284 1.8284 1.9039 1.9039 2.3104 2.3104 2.3423 2.3423 2.9399 2.9399 2.9650 2.9650 3.7945 3.7945 3.8105 3.8105 4.0154 4.0155 4.0633 4.0634 4.4431 4.4432 4.4796 4.4796 4.6783 4.6784 4.7418 4.7418 4.9489 4.9489 4.9930 4.9930 7.5232 7.5232 7.5559 7.5559 7.8697 7.8697 7.9092 7.9092 8.7874 8.7874 k = 0.5000 0.3649 0.1037 ( 5840 PWs) bands (ev): -8.2679 -8.2679 -8.2677 -8.2677 -7.3508 -7.3508 -7.3505 -7.3505 -1.4854 -1.4854 -1.4775 -1.4775 1.1522 1.1522 1.2633 1.2633 1.4047 1.4047 1.5191 1.5191 1.8281 1.8281 1.8960 1.8960 2.3023 2.3023 2.3300 2.3300 2.9468 2.9468 2.9682 2.9682 3.7889 3.7889 3.8018 3.8018 4.0213 4.0214 4.0620 4.0620 4.4558 4.4559 4.4883 4.4884 4.6747 4.6748 4.7317 4.7318 4.9555 4.9555 4.9943 4.9944 7.5342 7.5342 7.5669 7.5669 7.8329 7.8329 7.8718 7.8718 8.7731 8.7731 k = 0.5000 0.3649 0.0830 ( 5848 PWs) bands (ev): -8.2714 -8.2714 -8.2713 -8.2713 -7.3463 -7.3463 -7.3461 -7.3461 -1.4892 -1.4892 -1.4828 -1.4828 1.1834 1.1834 1.2890 1.2890 1.3989 1.3989 1.5069 1.5069 1.8297 1.8297 1.8876 1.8876 2.2960 2.2960 2.3190 2.3190 2.9532 2.9532 2.9706 2.9706 3.7842 3.7842 3.7943 3.7943 4.0271 4.0271 4.0601 4.0601 4.4674 4.4675 4.4951 4.4951 4.6729 4.6730 4.7217 4.7218 4.9623 4.9623 4.9947 4.9947 7.5494 7.5494 7.5822 7.5822 7.7960 7.7960 7.8341 7.8341 8.7596 8.7596 k = 0.5000 0.3649 0.0622 ( 5852 PWs) bands (ev): -8.2743 -8.2742 -8.2742 -8.2742 -7.3428 -7.3428 -7.3426 -7.3426 -1.4920 -1.4920 -1.4873 -1.4873 1.2124 1.2124 1.3050 1.3050 1.3987 1.3987 1.4930 1.4930 1.8331 1.8331 1.8788 1.8788 2.2917 2.2917 2.3095 2.3095 2.9587 2.9588 2.9720 2.9720 3.7807 3.7808 3.7882 3.7882 4.0327 4.0327 4.0577 4.0577 4.4778 4.4778 4.4996 4.4996 4.6732 4.6733 4.7119 4.7120 4.9688 4.9688 4.9940 4.9940 7.5686 7.5686 7.6014 7.6014 7.7597 7.7597 7.7967 7.7967 8.7480 8.7480 k = 0.5000 0.3649 0.0415 ( 5864 PWs) bands (ev): -8.2763 -8.2763 -8.2762 -8.2762 -7.3402 -7.3402 -7.3400 -7.3400 -1.4939 -1.4939 -1.4907 -1.4907 1.2391 1.2391 1.3078 1.3078 1.4075 1.4075 1.4773 1.4773 1.8382 1.8382 1.8698 1.8698 2.2895 2.2895 2.3016 2.3016 2.9635 2.9635 2.9724 2.9724 3.7785 3.7785 3.7834 3.7834 4.0379 4.0380 4.0547 4.0548 4.4866 4.4866 4.5017 4.5017 4.6756 4.6757 4.7025 4.7026 4.9750 4.9750 4.9922 4.9923 7.5915 7.5915 7.6236 7.6236 7.7253 7.7253 7.7604 7.7604 8.7393 8.7393 k = 0.5000 0.3649 0.0207 ( 5858 PWs) bands (ev): -8.2775 -8.2775 -8.2774 -8.2774 -7.3386 -7.3386 -7.3385 -7.3385 -1.4948 -1.4948 -1.4932 -1.4932 1.2629 1.2629 1.2992 1.2992 1.4232 1.4233 1.4601 1.4601 1.8447 1.8448 1.8609 1.8609 2.2895 2.2895 2.2956 2.2956 2.9673 2.9673 2.9717 2.9717 3.7776 3.7776 3.7800 3.7800 4.0428 4.0429 4.0513 4.0513 4.4936 4.4936 4.5013 4.5013 4.6801 4.6802 4.6939 4.6940 4.9807 4.9807 4.9894 4.9894 7.6169 7.6169 7.6444 7.6444 7.6974 7.6974 7.7264 7.7264 8.7342 8.7342 k = 0.5000 0.3649 0.0000 ( 5878 PWs) bands (ev): -8.2779 -8.2779 -8.2779 -8.2779 -7.3381 -7.3381 -7.3381 -7.3381 -1.4945 -1.4945 -1.4945 -1.4945 1.2834 1.2834 1.2834 1.2834 1.4417 1.4417 1.4417 1.4417 1.8524 1.8524 1.8524 1.8524 2.2915 2.2915 2.2915 2.2915 2.9700 2.9700 2.9700 2.9700 3.7781 3.7781 3.7781 3.7781 4.0473 4.0473 4.0473 4.0473 4.4986 4.4986 4.4986 4.4986 4.6862 4.6862 4.6864 4.6864 4.9855 4.9855 4.9855 4.9855 7.6413 7.6413 7.6413 7.6413 7.6986 7.6986 7.6986 7.6986 8.7334 8.7334 k = 0.0000 0.0000 0.8482 ( 5840 PWs) bands (ev): -8.0533 -8.0533 -8.0530 -8.0530 -7.5573 -7.5573 -7.5573 -7.5573 -1.6717 -1.6717 -1.6534 -1.6534 0.3119 0.3119 0.3183 0.3183 1.3641 1.3641 1.3954 1.3954 2.4850 2.4850 2.5078 2.5078 2.7859 2.7859 2.8053 2.8053 2.8713 2.8713 2.9032 2.9032 3.9420 3.9420 3.9660 3.9660 4.0823 4.0823 4.1127 4.1127 4.4292 4.4292 4.4480 4.4480 4.9396 4.9396 4.9715 4.9715 5.2283 5.2283 5.2393 5.2393 6.8427 6.8427 6.8831 6.8831 8.5154 8.5154 8.5222 8.5222 9.5182 9.5182 k = 0.0167 0.0122 0.8482 ( 5824 PWs) bands (ev): -8.0533 -8.0533 -8.0530 -8.0529 -7.5574 -7.5573 -7.5573 -7.5572 -1.6723 -1.6704 -1.6533 -1.6528 0.3062 0.3121 0.3138 0.3168 1.3669 1.3714 1.3979 1.4026 2.4830 2.4833 2.5026 2.5087 2.7836 2.7883 2.8044 2.8061 2.8678 2.8746 2.9025 2.9038 3.9358 3.9478 3.9633 3.9682 4.0811 4.0830 4.1119 4.1134 4.4273 4.4325 4.4443 4.4524 4.9374 4.9417 4.9714 4.9718 5.2245 5.2275 5.2356 5.2387 6.8445 6.8501 6.8867 6.8887 8.5120 8.5122 8.5183 8.5193 9.5181 9.5208 k = 0.0333 0.0243 0.8482 ( 5820 PWs) bands (ev): -8.0534 -8.0532 -8.0530 -8.0529 -7.5574 -7.5574 -7.5572 -7.5572 -1.6723 -1.6685 -1.6526 -1.6516 0.2954 0.3036 0.3070 0.3095 1.3797 1.3885 1.4098 1.4189 2.4771 2.4776 2.4932 2.5052 2.7814 2.7908 2.8032 2.8066 2.8641 2.8776 2.9016 2.9041 3.9291 3.9530 3.9598 3.9698 4.0794 4.0829 4.1110 4.1139 4.4268 4.4368 4.4412 4.4572 4.9352 4.9434 4.9713 4.9721 5.2161 5.2223 5.2277 5.2338 6.8553 6.8665 6.8992 6.9032 8.5021 8.5023 8.5078 8.5096 9.5196 9.5216 k = 0.0500 0.0365 0.8482 ( 5830 PWs) bands (ev): -8.0534 -8.0531 -8.0530 -8.0528 -7.5575 -7.5575 -7.5572 -7.5572 -1.6716 -1.6659 -1.6512 -1.6497 0.2801 0.2885 0.2969 0.2970 1.4018 1.4147 1.4306 1.4438 2.4674 2.4680 2.4796 2.4971 2.7794 2.7932 2.8017 2.8070 2.8602 2.8803 2.9004 2.9043 3.9222 3.9554 3.9573 3.9710 4.0777 4.0816 4.1102 4.1141 4.4277 4.4388 4.4420 4.4625 4.9329 4.9448 4.9711 4.9725 5.2036 5.2130 5.2161 5.2251 6.8748 6.8912 6.9201 6.9261 8.4858 8.4861 8.4908 8.4934 9.5204 9.5222 k = 0.0667 0.0487 0.8482 ( 5832 PWs) bands (ev): -8.0534 -8.0530 -8.0530 -8.0528 -7.5577 -7.5576 -7.5572 -7.5572 -1.6704 -1.6628 -1.6494 -1.6473 0.2613 0.2695 0.2802 0.2828 1.4322 1.4488 1.4595 1.4762 2.4540 2.4543 2.4620 2.4845 2.7778 2.7956 2.8001 2.8072 2.8565 2.8827 2.8991 2.9043 3.9154 3.9501 3.9609 3.9720 4.0762 4.0793 4.1096 4.1139 4.4301 4.4373 4.4480 4.4681 4.9307 4.9456 4.9708 4.9731 5.1875 5.2004 5.2016 5.2133 6.9023 6.9234 6.9486 6.9567 8.4635 8.4638 8.4679 8.4710 9.5201 9.5258 k = 0.0833 0.0608 0.8482 ( 5834 PWs) bands (ev): -8.0534 -8.0530 -8.0529 -8.0527 -7.5578 -7.5577 -7.5573 -7.5573 -1.6686 -1.6592 -1.6470 -1.6444 0.2401 0.2479 0.2604 0.2657 1.4697 1.4897 1.4955 1.5149 2.4365 2.4367 2.4404 2.4672 2.7765 2.7978 2.7983 2.8073 2.8528 2.8849 2.8976 2.9042 3.9086 3.9440 3.9635 3.9728 4.0751 4.0759 4.1092 4.1134 4.4337 4.4364 4.4545 4.4740 4.9287 4.9457 4.9702 4.9738 5.1688 5.1848 5.1852 5.1991 6.9367 6.9620 6.9839 6.9939 8.4358 8.4360 8.4395 8.4430 9.5208 9.5308 k = 0.1000 0.0730 0.8482 ( 5838 PWs) bands (ev): -8.0533 -8.0530 -8.0529 -8.0526 -7.5579 -7.5578 -7.5573 -7.5573 -1.6665 -1.6553 -1.6443 -1.6411 0.2175 0.2247 0.2388 0.2467 1.5130 1.5362 1.5374 1.5590 2.4147 2.4149 2.4155 2.4454 2.7755 2.7963 2.7999 2.8073 2.8492 2.8867 2.8960 2.9039 3.9022 3.9371 3.9653 3.9736 4.0717 4.0746 4.1091 4.1125 4.4364 4.4386 4.4614 4.4799 4.9270 4.9450 4.9693 4.9747 5.1481 5.1666 5.1685 5.1836 6.9768 7.0059 7.0245 7.0367 8.4033 8.4033 8.4064 8.4100 9.5222 9.5368 k = 0.1167 0.0851 0.8482 ( 5844 PWs) bands (ev): -8.0533 -8.0529 -8.0528 -8.0525 -7.5580 -7.5580 -7.5574 -7.5574 -1.6641 -1.6512 -1.6414 -1.6377 0.1947 0.2011 0.2165 0.2268 1.5609 1.5840 1.5871 1.6073 2.3856 2.3887 2.3906 2.4190 2.7749 2.7943 2.8019 2.8073 2.8460 2.8884 2.8944 2.9035 3.8962 3.9297 3.9663 3.9744 4.0667 4.0747 4.1093 4.1112 4.4371 4.4444 4.4685 4.4858 4.9257 4.9434 4.9680 4.9756 5.1264 5.1478 5.1512 5.1678 7.0213 7.0536 7.0694 7.0838 8.3665 8.3669 8.3694 8.3729 9.5245 9.5436 k = 0.1333 0.0973 0.8482 ( 5836 PWs) bands (ev): -8.0533 -8.0529 -8.0527 -8.0525 -7.5582 -7.5581 -7.5575 -7.5574 -1.6615 -1.6470 -1.6384 -1.6341 0.1725 0.1781 0.1945 0.2070 1.6121 1.6344 1.6413 1.6587 2.3526 2.3589 2.3618 2.3883 2.7746 2.7922 2.8037 2.8072 2.8431 2.8900 2.8928 2.9031 3.8909 3.9221 3.9666 3.9753 4.0612 4.0754 4.1095 4.1097 4.4383 4.4508 4.4756 4.4915 4.9248 4.9408 4.9661 4.9765 5.1046 5.1291 5.1341 5.1525 7.0687 7.1038 7.1170 7.1336 8.3266 8.3276 8.3295 8.3329 9.5273 9.5510 k = 0.1500 0.1095 0.8482 ( 5850 PWs) bands (ev): -8.0532 -8.0529 -8.0526 -8.0524 -7.5583 -7.5582 -7.5575 -7.5575 -1.6589 -1.6428 -1.6354 -1.6306 0.1517 0.1564 0.1737 0.1882 1.6657 1.6875 1.6978 1.7123 2.3161 2.3254 2.3294 2.3534 2.7746 2.7901 2.8053 2.8072 2.8404 2.8912 2.8914 2.9026 3.8862 3.9143 3.9663 3.9763 4.0556 4.0766 4.1075 4.1103 4.4400 4.4574 4.4824 4.4967 4.9247 4.9372 4.9636 4.9772 5.0838 5.1111 5.1182 5.1386 7.1173 7.1549 7.1657 7.1847 8.2849 8.2866 8.2881 8.2913 9.5306 9.5588 k = 0.1667 0.1216 0.8482 ( 5856 PWs) bands (ev): -8.0532 -8.0528 -8.0525 -8.0523 -7.5584 -7.5583 -7.5576 -7.5575 -1.6565 -1.6389 -1.6327 -1.6273 0.1330 0.1369 0.1549 0.1711 1.7204 1.7425 1.7558 1.7673 2.2762 2.2886 2.2935 2.3147 2.7748 2.7881 2.8067 2.8072 2.8382 2.8897 2.8926 2.9019 3.8825 3.9069 3.9657 3.9773 4.0501 4.0782 4.1052 4.1110 4.4420 4.4640 4.4889 4.5014 4.9253 4.9330 4.9605 4.9771 5.0650 5.0943 5.1042 5.1266 7.1652 7.2050 7.2137 7.2351 8.2427 8.2455 8.2466 8.2496 9.5340 9.5667 k = 0.1833 0.1338 0.8482 ( 5860 PWs) bands (ev): -8.0532 -8.0528 -8.0524 -8.0523 -7.5585 -7.5585 -7.5576 -7.5576 -1.6542 -1.6353 -1.6304 -1.6244 0.1170 0.1201 0.1387 0.1563 1.7751 1.7985 1.8141 1.8226 2.2332 2.2494 2.2545 2.2726 2.7753 2.7861 2.8072 2.8079 2.8363 2.8884 2.8938 2.9013 3.8799 3.8999 3.9649 3.9784 4.0449 4.0803 4.1026 4.1117 4.4441 4.4701 4.4949 4.5053 4.9271 4.9283 4.9571 4.9755 5.0497 5.0791 5.0926 5.1168 7.2103 7.2521 7.2588 7.2827 8.2022 8.2061 8.2070 8.2099 9.5374 9.5742 k = 0.2000 0.1460 0.8482 ( 5856 PWs) bands (ev): -8.0531 -8.0528 -8.0523 -8.0522 -7.5586 -7.5585 -7.5577 -7.5576 -1.6524 -1.6322 -1.6285 -1.6220 0.1041 0.1064 0.1255 0.1443 1.8280 1.8547 1.8718 1.8772 2.1877 2.2087 2.2132 2.2279 2.7761 2.7842 2.8072 2.8089 2.8349 2.8873 2.8950 2.9005 3.8783 3.8937 3.9642 3.9794 4.0405 4.0827 4.0999 4.1123 4.4461 4.4754 4.5002 4.5082 4.9239 4.9302 4.9537 4.9716 5.0392 5.0658 5.0836 5.1093 7.2500 7.2936 7.2985 7.3250 8.1656 8.1709 8.1715 8.1746 9.5404 9.5810 k = 0.2167 0.1581 0.8482 ( 5856 PWs) bands (ev): -8.0531 -8.0527 -8.0523 -8.0522 -7.5586 -7.5586 -7.5577 -7.5577 -1.6509 -1.6298 -1.6273 -1.6202 0.0948 0.0963 0.1159 0.1354 1.8765 1.9097 1.9268 1.9292 2.1405 2.1693 2.1710 2.1821 2.7770 2.7825 2.8073 2.8096 2.8338 2.8865 2.8960 2.8998 3.8779 3.8883 3.9635 3.9803 4.0371 4.0853 4.0970 4.1128 4.4477 4.4795 4.5045 4.5100 4.9202 4.9348 4.9507 4.9650 5.0343 5.0544 5.0773 5.1041 7.2814 7.3267 7.3299 7.3587 8.1360 8.1426 8.1430 8.1463 9.5427 9.5867 k = 0.2333 0.1703 0.8482 ( 5858 PWs) bands (ev): -8.0531 -8.0527 -8.0522 -8.0522 -7.5587 -7.5586 -7.5578 -7.5577 -1.6501 -1.6280 -1.6268 -1.6190 0.0892 0.0900 0.1100 0.1300 1.9145 1.9606 1.9743 1.9743 2.0943 2.1327 2.1367 2.1394 2.7781 2.7809 2.8073 2.8100 2.8332 2.8860 2.8970 2.8989 3.8787 3.8840 3.9631 3.9809 4.0348 4.0882 4.0941 4.1131 4.4487 4.4820 4.5078 4.5106 4.9178 4.9409 4.9486 4.9568 5.0345 5.0452 5.0736 5.1011 7.3018 7.3484 7.3501 7.3808 8.1165 8.1241 8.1243 8.1278 9.5442 9.5909 k = 0.2500 0.1824 0.8482 ( 5848 PWs) bands (ev): -8.0531 -8.0527 -8.0522 -8.0522 -7.5587 -7.5587 -7.5578 -7.5577 -1.6498 -1.6270 -1.6270 -1.6187 0.0876 0.0876 0.1080 0.1282 1.9303 1.9896 1.9966 1.9967 2.0669 2.1157 2.1157 2.1229 2.7794 2.7794 2.8073 2.8102 2.8330 2.8859 2.8980 2.8980 3.8808 3.8808 3.9630 3.9812 4.0341 4.0910 4.0911 4.1132 4.4491 4.4829 4.5098 4.5099 4.9169 4.9479 4.9483 4.9484 5.0384 5.0384 5.0724 5.1001 7.3088 7.3565 7.3565 7.3885 8.1097 8.1177 8.1177 8.1214 9.5448 9.5933 Writing output data file CuBSe2.save init_run : 3.83s CPU 12.08s WALL ( 1 calls) electrons : 1376.00s CPU 1386.09s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.30s CPU 1.48s WALL ( 1 calls) Called by electrons: c_bands : 1375.92s CPU 1385.72s WALL ( 1 calls) v_of_rho : 0.09s CPU 1.07s WALL ( 1 calls) v_h : 0.02s CPU 0.03s WALL ( 1 calls) v_xc : 0.07s CPU 0.68s WALL ( 1 calls) newd : 0.35s CPU 0.57s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.08s WALL ( 281 calls) cegterg : 1290.87s CPU 1297.95s WALL ( 922 calls) Called by sum_band: Called by *egterg: h_psi : 695.34s CPU 706.57s WALL ( 17060 calls) s_psi : 29.63s CPU 30.01s WALL ( 17060 calls) g_psi : 1.05s CPU 1.10s WALL ( 15857 calls) cdiaghg : 429.37s CPU 425.78s WALL ( 16138 calls) cegterg:over : 87.28s CPU 84.80s WALL ( 15857 calls) cegterg:upda : 21.99s CPU 26.60s WALL ( 15857 calls) cegterg:last : 17.28s CPU 18.01s WALL ( 2051 calls) Called by h_psi: h_psi:vloc : 625.37s CPU 635.06s WALL ( 17060 calls) h_psi:vnl : 69.43s CPU 70.30s WALL ( 17060 calls) add_vuspsi : 22.64s CPU 25.94s WALL ( 17060 calls) General routines calbec : 46.70s CPU 44.23s WALL ( 17060 calls) fft : 0.51s CPU 1.15s WALL ( 19 calls) ffts : 0.00s CPU 0.01s WALL ( 4 calls) fftw : 589.10s CPU 595.25s WALL ( 1486636 calls) interpolate : 0.02s CPU 0.03s WALL ( 4 calls) davcio : 0.03s CPU 1.81s WALL ( 562 calls) Parallel routines fft_scatter : 323.87s CPU 330.40s WALL ( 1486659 calls) PWSCF : 24m 3.15s CPU 27m 9.59s WALL This run was terminated on: 19:58:18 12Jun2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=