Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:44:15 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./LiInSe2.save/ file In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 82 82 22 2225 2225 328 Max 83 83 23 2228 2228 332 Sum 2969 2969 827 80143 80143 11909 bravais-lattice index = 14 lattice parameter (alat) = 12.8483 a.u. unit-cell volume = 566.7036 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.848328 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.836581 celldm(5)= 0.836581 celldm(6)= 0.836581 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.836581 0.547844 0.000000 ) a(3) = ( 0.836581 0.249548 0.487707 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.527042 -0.933982 ) b(2) = ( 0.000000 1.825338 -0.933982 ) b(3) = ( 0.000000 0.000000 2.050410 ) PseudoPot. # 1 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 atomic species valence mass pseudopotential In 13.00 114.81800 In( 1.00) Se 6.00 78.96000 Se( 1.00) Li 3.00 6.94100 Li( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 316 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 2) = ( 0.0104167 -0.0159067 -0.0097290), wk = 0.0031646 k( 3) = ( 0.0208333 -0.0318134 -0.0194580), wk = 0.0031646 k( 4) = ( 0.0312500 -0.0477201 -0.0291869), wk = 0.0031646 k( 5) = ( 0.0416667 -0.0636268 -0.0389159), wk = 0.0031646 k( 6) = ( 0.0520833 -0.0795334 -0.0486449), wk = 0.0031646 k( 7) = ( 0.0625000 -0.0954401 -0.0583739), wk = 0.0031646 k( 8) = ( 0.0729167 -0.1113468 -0.0681028), wk = 0.0031646 k( 9) = ( 0.0833333 -0.1272535 -0.0778318), wk = 0.0031646 k( 10) = ( 0.0937500 -0.1431602 -0.0875608), wk = 0.0031646 k( 11) = ( 0.1041667 -0.1590669 -0.0972898), wk = 0.0031646 k( 12) = ( 0.1145833 -0.1749736 -0.1070188), wk = 0.0031646 k( 13) = ( 0.1250000 -0.1908803 -0.1167477), wk = 0.0031646 k( 14) = ( 0.1354167 -0.2067870 -0.1264767), wk = 0.0031646 k( 15) = ( 0.1458333 -0.2226936 -0.1362057), wk = 0.0031646 k( 16) = ( 0.1562500 -0.2386003 -0.1459347), wk = 0.0031646 k( 17) = ( 0.1666667 -0.2545070 -0.1556636), wk = 0.0031646 k( 18) = ( 0.1770833 -0.2704137 -0.1653926), wk = 0.0031646 k( 19) = ( 0.1875000 -0.2863204 -0.1751216), wk = 0.0031646 k( 20) = ( 0.1979167 -0.3022271 -0.1848506), wk = 0.0031646 k( 21) = ( 0.2083333 -0.3181338 -0.1945796), wk = 0.0031646 k( 22) = ( 0.2187500 -0.3340405 -0.2043085), wk = 0.0031646 k( 23) = ( 0.2291667 -0.3499472 -0.2140375), wk = 0.0031646 k( 24) = ( 0.2395833 -0.3658538 -0.2237665), wk = 0.0031646 k( 25) = ( 0.2500000 -0.3817605 -0.2334955), wk = 0.0031646 k( 26) = ( 0.2604167 -0.3976672 -0.2432244), wk = 0.0031646 k( 27) = ( 0.2708333 -0.4135739 -0.2529534), wk = 0.0031646 k( 28) = ( 0.2812500 -0.4294806 -0.2626824), wk = 0.0031646 k( 29) = ( 0.2916667 -0.4453873 -0.2724114), wk = 0.0031646 k( 30) = ( 0.3020833 -0.4612940 -0.2821404), wk = 0.0031646 k( 31) = ( 0.3125000 -0.4772007 -0.2918693), wk = 0.0031646 k( 32) = ( 0.3229167 -0.4931074 -0.3015983), wk = 0.0031646 k( 33) = ( 0.3333333 -0.5090140 -0.3113273), wk = 0.0031646 k( 34) = ( 0.3437500 -0.5249207 -0.3210563), wk = 0.0031646 k( 35) = ( 0.3541667 -0.5408274 -0.3307852), wk = 0.0031646 k( 36) = ( 0.3645833 -0.5567341 -0.3405142), wk = 0.0031646 k( 37) = ( 0.3750000 -0.5726408 -0.3502432), wk = 0.0031646 k( 38) = ( 0.3854167 -0.5885475 -0.3599722), wk = 0.0031646 k( 39) = ( 0.3958333 -0.6044542 -0.3697012), wk = 0.0031646 k( 40) = ( 0.4062500 -0.6203609 -0.3794301), wk = 0.0031646 k( 41) = ( 0.4166667 -0.6362676 -0.3891591), wk = 0.0031646 k( 42) = ( 0.4270833 -0.6521742 -0.3988881), wk = 0.0031646 k( 43) = ( 0.4375000 -0.6680809 -0.4086171), wk = 0.0031646 k( 44) = ( 0.4479167 -0.6839876 -0.4183460), wk = 0.0031646 k( 45) = ( 0.4583333 -0.6998943 -0.4280750), wk = 0.0031646 k( 46) = ( 0.4687500 -0.7158010 -0.4378040), wk = 0.0031646 k( 47) = ( 0.4791667 -0.7317077 -0.4475330), wk = 0.0031646 k( 48) = ( 0.4895833 -0.7476144 -0.4572620), wk = 0.0031646 k( 49) = ( 0.5000000 -0.7635211 -0.4669909), wk = 0.0031646 k( 50) = ( 0.5000000 -0.7635211 -0.4669909), wk = 0.0031646 k( 51) = ( 0.5000000 -0.7525075 -0.4849978), wk = 0.0031646 k( 52) = ( 0.5000000 -0.7414940 -0.5030047), wk = 0.0031646 k( 53) = ( 0.5000000 -0.7304805 -0.5210116), wk = 0.0031646 k( 54) = ( 0.5000000 -0.7194670 -0.5390185), wk = 0.0031646 k( 55) = ( 0.5000000 -0.7084534 -0.5570254), wk = 0.0031646 k( 56) = ( 0.5000000 -0.6974399 -0.5750323), wk = 0.0031646 k( 57) = ( 0.5000000 -0.6864264 -0.5930392), wk = 0.0031646 k( 58) = ( 0.5000000 -0.6754129 -0.6110461), wk = 0.0031646 k( 59) = ( 0.5000000 -0.6643993 -0.6290530), wk = 0.0031646 k( 60) = ( 0.5000000 -0.6533858 -0.6470599), wk = 0.0031646 k( 61) = ( 0.5000000 -0.6423723 -0.6650668), wk = 0.0031646 k( 62) = ( 0.5000000 -0.6313588 -0.6830737), wk = 0.0031646 k( 63) = ( 0.5000000 -0.6203452 -0.7010806), wk = 0.0031646 k( 64) = ( 0.5000000 -0.6093317 -0.7190875), wk = 0.0031646 k( 65) = ( 0.5000000 -0.5983182 -0.7370944), wk = 0.0031646 k( 66) = ( 0.5000000 -0.5873046 -0.7551013), wk = 0.0031646 k( 67) = ( 0.5000000 -0.5762911 -0.7731082), wk = 0.0031646 k( 68) = ( 0.5000000 -0.5652776 -0.7911151), wk = 0.0031646 k( 69) = ( 0.5000000 -0.5542641 -0.8091220), wk = 0.0031646 k( 70) = ( 0.5000000 -0.5432505 -0.8271289), wk = 0.0031646 k( 71) = ( 0.5000000 -0.5322370 -0.8451358), wk = 0.0031646 k( 72) = ( 0.5000000 -0.5212235 -0.8631427), wk = 0.0031646 k( 73) = ( 0.5000000 -0.5102100 -0.8811496), wk = 0.0031646 k( 74) = ( 0.5000000 -0.4991965 -0.8991565), wk = 0.0031646 k( 75) = ( 0.5000000 -0.4881829 -0.9171634), wk = 0.0031646 k( 76) = ( 0.5000000 -0.4771694 -0.9351703), wk = 0.0031646 k( 77) = ( 0.5000000 -0.4661559 -0.9531772), wk = 0.0031646 k( 78) = ( 0.5000000 -0.4551423 -0.9711841), wk = 0.0031646 k( 79) = ( 0.5000000 -0.4441288 -0.9891910), wk = 0.0031646 k( 80) = ( 0.5000000 -0.4331153 -1.0071979), wk = 0.0031646 k( 81) = ( 0.5000000 -0.4221018 -1.0252048), wk = 0.0031646 k( 82) = ( 0.8129555 -0.3287485 -0.8427589), wk = 0.0031646 k( 83) = ( 0.8068192 -0.3193780 -0.8244455), wk = 0.0031646 k( 84) = ( 0.8006828 -0.3100075 -0.8061321), wk = 0.0031646 k( 85) = ( 0.7945464 -0.3006370 -0.7878188), wk = 0.0031646 k( 86) = ( 0.7884100 -0.2912665 -0.7695054), wk = 0.0031646 k( 87) = ( 0.7822736 -0.2818959 -0.7511920), wk = 0.0031646 k( 88) = ( 0.7761372 -0.2725254 -0.7328787), wk = 0.0031646 k( 89) = ( 0.7700009 -0.2631549 -0.7145653), wk = 0.0031646 k( 90) = ( 0.7638645 -0.2537844 -0.6962519), wk = 0.0031646 k( 91) = ( 0.7577281 -0.2444139 -0.6779386), wk = 0.0031646 k( 92) = ( 0.7515917 -0.2350434 -0.6596252), wk = 0.0031646 k( 93) = ( 0.7454553 -0.2256729 -0.6413118), wk = 0.0031646 k( 94) = ( 0.7393189 -0.2163023 -0.6229984), wk = 0.0031646 k( 95) = ( 0.7331826 -0.2069318 -0.6046851), wk = 0.0031646 k( 96) = ( 0.7270462 -0.1975613 -0.5863717), wk = 0.0031646 k( 97) = ( 0.7209098 -0.1881908 -0.5680583), wk = 0.0031646 k( 98) = ( 0.7147734 -0.1788203 -0.5497450), wk = 0.0031646 k( 99) = ( 0.7086370 -0.1694498 -0.5314316), wk = 0.0031646 k( 100) = ( 0.7025006 -0.1600792 -0.5131182), wk = 0.0031646 k( 101) = ( 0.6963643 -0.1507087 -0.4948049), wk = 0.0031646 k( 102) = ( 0.6902279 -0.1413382 -0.4764915), wk = 0.0031646 k( 103) = ( 0.6840915 -0.1319677 -0.4581781), wk = 0.0031646 k( 104) = ( 0.6779551 -0.1225972 -0.4398648), wk = 0.0031646 k( 105) = ( 0.6718187 -0.1132267 -0.4215514), wk = 0.0031646 k( 106) = ( 0.6656823 -0.1038561 -0.4032380), wk = 0.0031646 k( 107) = ( 0.6595460 -0.0944856 -0.3849246), wk = 0.0031646 k( 108) = ( 0.6534096 -0.0851151 -0.3666113), wk = 0.0031646 k( 109) = ( 0.6472732 -0.0757446 -0.3482979), wk = 0.0031646 k( 110) = ( 0.6411368 -0.0663741 -0.3299845), wk = 0.0031646 k( 111) = ( 0.6350004 -0.0570036 -0.3116712), wk = 0.0031646 k( 112) = ( 0.6288641 -0.0476331 -0.2933578), wk = 0.0031646 k( 113) = ( 0.6227277 -0.0382625 -0.2750444), wk = 0.0031646 k( 114) = ( 0.6165913 -0.0288920 -0.2567311), wk = 0.0031646 k( 115) = ( 0.6104549 -0.0195215 -0.2384177), wk = 0.0031646 k( 116) = ( 0.6043185 -0.0101510 -0.2201043), wk = 0.0031646 k( 117) = ( 0.5981821 -0.0007805 -0.2017909), wk = 0.0031646 k( 118) = ( 0.5920458 0.0085900 -0.1834776), wk = 0.0031646 k( 119) = ( 0.5859094 0.0179606 -0.1651642), wk = 0.0031646 k( 120) = ( 0.5797730 0.0273311 -0.1468508), wk = 0.0031646 k( 121) = ( 0.5736366 0.0367016 -0.1285375), wk = 0.0031646 k( 122) = ( 0.5675002 0.0460721 -0.1102241), wk = 0.0031646 k( 123) = ( 0.5613638 0.0554426 -0.0919107), wk = 0.0031646 k( 124) = ( 0.5552274 0.0648131 -0.0735974), wk = 0.0031646 k( 125) = ( 0.5490911 0.0741836 -0.0552840), wk = 0.0031646 k( 126) = ( 0.5429547 0.0835542 -0.0369706), wk = 0.0031646 k( 127) = ( 0.5368183 0.0929247 -0.0186573), wk = 0.0031646 k( 128) = ( 0.5306819 0.1022952 -0.0003439), wk = 0.0031646 k( 129) = ( 0.5245455 0.1116657 0.0179695), wk = 0.0031646 k( 130) = ( 0.5184091 0.1210362 0.0362829), wk = 0.0031646 k( 131) = ( 0.5122728 0.1304067 0.0545962), wk = 0.0031646 k( 132) = ( 0.5061364 0.1397773 0.0729096), wk = 0.0031646 k( 133) = ( 0.5000000 0.1491478 0.0912230), wk = 0.0031646 k( 134) = ( 0.5000000 0.1491478 0.0912230), wk = 0.0031646 k( 135) = ( 0.4800000 0.1431819 0.0875741), wk = 0.0031646 k( 136) = ( 0.4600000 0.1372160 0.0839251), wk = 0.0031646 k( 137) = ( 0.4400000 0.1312500 0.0802762), wk = 0.0031646 k( 138) = ( 0.4200000 0.1252841 0.0766273), wk = 0.0031646 k( 139) = ( 0.4000000 0.1193182 0.0729784), wk = 0.0031646 k( 140) = ( 0.3800000 0.1133523 0.0693295), wk = 0.0031646 k( 141) = ( 0.3600000 0.1073864 0.0656805), wk = 0.0031646 k( 142) = ( 0.3400000 0.1014205 0.0620316), wk = 0.0031646 k( 143) = ( 0.3200000 0.0954546 0.0583827), wk = 0.0031646 k( 144) = ( 0.3000000 0.0894887 0.0547338), wk = 0.0031646 k( 145) = ( 0.2800000 0.0835228 0.0510849), wk = 0.0031646 k( 146) = ( 0.2600000 0.0775568 0.0474359), wk = 0.0031646 k( 147) = ( 0.2400000 0.0715909 0.0437870), wk = 0.0031646 k( 148) = ( 0.2200000 0.0656250 0.0401381), wk = 0.0031646 k( 149) = ( 0.2000000 0.0596591 0.0364892), wk = 0.0031646 k( 150) = ( 0.1800000 0.0536932 0.0328403), wk = 0.0031646 k( 151) = ( 0.1600000 0.0477273 0.0291914), wk = 0.0031646 k( 152) = ( 0.1400000 0.0417614 0.0255424), wk = 0.0031646 k( 153) = ( 0.1200000 0.0357955 0.0218935), wk = 0.0031646 k( 154) = ( 0.1000000 0.0298296 0.0182446), wk = 0.0031646 k( 155) = ( 0.0800000 0.0238636 0.0145957), wk = 0.0031646 k( 156) = ( 0.0600000 0.0178977 0.0109468), wk = 0.0031646 k( 157) = ( 0.0400000 0.0119318 0.0072978), wk = 0.0031646 k( 158) = ( 0.0200000 0.0059659 0.0036489), wk = 0.0031646 k( 159) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 160) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 161) = ( 0.0061343 -0.0093674 -0.0183072), wk = 0.0031646 k( 162) = ( 0.0122687 -0.0187347 -0.0366145), wk = 0.0031646 k( 163) = ( 0.0184030 -0.0281021 -0.0549217), wk = 0.0031646 k( 164) = ( 0.0245373 -0.0374695 -0.0732289), wk = 0.0031646 k( 165) = ( 0.0306716 -0.0468369 -0.0915362), wk = 0.0031646 k( 166) = ( 0.0368059 -0.0562042 -0.1098434), wk = 0.0031646 k( 167) = ( 0.0429403 -0.0655716 -0.1281506), wk = 0.0031646 k( 168) = ( 0.0490746 -0.0749390 -0.1464578), wk = 0.0031646 k( 169) = ( 0.0552089 -0.0843064 -0.1647651), wk = 0.0031646 k( 170) = ( 0.0613433 -0.0936737 -0.1830723), wk = 0.0031646 k( 171) = ( 0.0674776 -0.1030411 -0.2013795), wk = 0.0031646 k( 172) = ( 0.0736119 -0.1124085 -0.2196868), wk = 0.0031646 k( 173) = ( 0.0797462 -0.1217759 -0.2379940), wk = 0.0031646 k( 174) = ( 0.0858806 -0.1311432 -0.2563012), wk = 0.0031646 k( 175) = ( 0.0920149 -0.1405106 -0.2746084), wk = 0.0031646 k( 176) = ( 0.0981492 -0.1498780 -0.2929157), wk = 0.0031646 k( 177) = ( 0.1042835 -0.1592453 -0.3112229), wk = 0.0031646 k( 178) = ( 0.1104179 -0.1686127 -0.3295301), wk = 0.0031646 k( 179) = ( 0.1165522 -0.1779801 -0.3478374), wk = 0.0031646 k( 180) = ( 0.1226865 -0.1873475 -0.3661446), wk = 0.0031646 k( 181) = ( 0.1288208 -0.1967149 -0.3844518), wk = 0.0031646 k( 182) = ( 0.1349552 -0.2060822 -0.4027590), wk = 0.0031646 k( 183) = ( 0.1410895 -0.2154496 -0.4210663), wk = 0.0031646 k( 184) = ( 0.1472238 -0.2248170 -0.4393735), wk = 0.0031646 k( 185) = ( 0.1533581 -0.2341843 -0.4576807), wk = 0.0031646 k( 186) = ( 0.1594925 -0.2435517 -0.4759879), wk = 0.0031646 k( 187) = ( 0.1656268 -0.2529191 -0.4942952), wk = 0.0031646 k( 188) = ( 0.1717611 -0.2622865 -0.5126024), wk = 0.0031646 k( 189) = ( 0.1778954 -0.2716538 -0.5309096), wk = 0.0031646 k( 190) = ( 0.1840298 -0.2810212 -0.5492169), wk = 0.0031646 k( 191) = ( 0.1901641 -0.2903886 -0.5675241), wk = 0.0031646 k( 192) = ( 0.1962984 -0.2997560 -0.5858313), wk = 0.0031646 k( 193) = ( 0.2024327 -0.3091233 -0.6041386), wk = 0.0031646 k( 194) = ( 0.2085671 -0.3184907 -0.6224458), wk = 0.0031646 k( 195) = ( 0.2147014 -0.3278581 -0.6407530), wk = 0.0031646 k( 196) = ( 0.2208357 -0.3372254 -0.6590603), wk = 0.0031646 k( 197) = ( 0.2269700 -0.3465928 -0.6773675), wk = 0.0031646 k( 198) = ( 0.2331044 -0.3559602 -0.6956747), wk = 0.0031646 k( 199) = ( 0.2392387 -0.3653276 -0.7139819), wk = 0.0031646 k( 200) = ( 0.2453730 -0.3746949 -0.7322892), wk = 0.0031646 k( 201) = ( 0.2515074 -0.3840623 -0.7505964), wk = 0.0031646 k( 202) = ( 0.2576417 -0.3934297 -0.7689036), wk = 0.0031646 k( 203) = ( 0.2637760 -0.4027971 -0.7872109), wk = 0.0031646 k( 204) = ( 0.2699103 -0.4121644 -0.8055181), wk = 0.0031646 k( 205) = ( 0.2760447 -0.4215318 -0.8238253), wk = 0.0031646 k( 206) = ( 0.2821790 -0.4308992 -0.8421325), wk = 0.0031646 k( 207) = ( 0.2883133 -0.4402666 -0.8604398), wk = 0.0031646 k( 208) = ( 0.2944476 -0.4496339 -0.8787470), wk = 0.0031646 k( 209) = ( 0.3005819 -0.4590013 -0.8970542), wk = 0.0031646 k( 210) = ( 0.3067163 -0.4683687 -0.9153615), wk = 0.0031646 k( 211) = ( 0.3128506 -0.4777360 -0.9336687), wk = 0.0031646 k( 212) = ( 0.3189849 -0.4871034 -0.9519759), wk = 0.0031646 k( 213) = ( 0.3251193 -0.4964708 -0.9702831), wk = 0.0031646 k( 214) = ( 0.3312536 -0.5058382 -0.9885904), wk = 0.0031646 k( 215) = ( 0.3373879 -0.5152055 -1.0068976), wk = 0.0031646 k( 216) = ( 0.3435222 -0.5245729 -1.0252048), wk = 0.0031646 k( 217) = ( 0.6564778 -0.3754251 -0.9339819), wk = 0.0031646 k( 218) = ( 0.6504594 -0.3552492 -0.9339819), wk = 0.0031646 k( 219) = ( 0.6444410 -0.3350734 -0.9339819), wk = 0.0031646 k( 220) = ( 0.6384226 -0.3148975 -0.9339819), wk = 0.0031646 k( 221) = ( 0.6324043 -0.2947216 -0.9339819), wk = 0.0031646 k( 222) = ( 0.6263859 -0.2745457 -0.9339819), wk = 0.0031646 k( 223) = ( 0.6203675 -0.2543699 -0.9339819), wk = 0.0031646 k( 224) = ( 0.6143491 -0.2341940 -0.9339819), wk = 0.0031646 k( 225) = ( 0.6083308 -0.2140181 -0.9339819), wk = 0.0031646 k( 226) = ( 0.6023124 -0.1938422 -0.9339819), wk = 0.0031646 k( 227) = ( 0.5962940 -0.1736663 -0.9339819), wk = 0.0031646 k( 228) = ( 0.5902756 -0.1534905 -0.9339819), wk = 0.0031646 k( 229) = ( 0.5842573 -0.1333146 -0.9339819), wk = 0.0031646 k( 230) = ( 0.5782389 -0.1131387 -0.9339819), wk = 0.0031646 k( 231) = ( 0.5722205 -0.0929628 -0.9339819), wk = 0.0031646 k( 232) = ( 0.5662021 -0.0727869 -0.9339819), wk = 0.0031646 k( 233) = ( 0.5601838 -0.0526110 -0.9339819), wk = 0.0031646 k( 234) = ( 0.5541654 -0.0324351 -0.9339819), wk = 0.0031646 k( 235) = ( 0.5481470 -0.0122593 -0.9339819), wk = 0.0031646 k( 236) = ( 0.5421286 0.0079166 -0.9339819), wk = 0.0031646 k( 237) = ( 0.5361103 0.0280925 -0.9339819), wk = 0.0031646 k( 238) = ( 0.5300919 0.0482684 -0.9339819), wk = 0.0031646 k( 239) = ( 0.5240735 0.0684443 -0.9339819), wk = 0.0031646 k( 240) = ( 0.5180551 0.0886201 -0.9339819), wk = 0.0031646 k( 241) = ( 0.5120368 0.1087960 -0.9339819), wk = 0.0031646 k( 242) = ( 0.5060184 0.1289719 -0.9339819), wk = 0.0031646 k( 243) = ( 0.5000000 0.1491478 -0.9339819), wk = 0.0031646 k( 244) = ( 0.5000000 0.1491478 -0.9339819), wk = 0.0031646 k( 245) = ( 0.5173864 0.1543341 -0.9238460), wk = 0.0031646 k( 246) = ( 0.5347728 0.1595204 -0.9137101), wk = 0.0031646 k( 247) = ( 0.5521593 0.1647067 -0.9035742), wk = 0.0031646 k( 248) = ( 0.5695457 0.1698929 -0.8934383), wk = 0.0031646 k( 249) = ( 0.5869321 0.1750792 -0.8833024), wk = 0.0031646 k( 250) = ( 0.6043185 0.1802655 -0.8731665), wk = 0.0031646 k( 251) = ( 0.6217049 0.1854518 -0.8630307), wk = 0.0031646 k( 252) = ( 0.6390913 0.1906381 -0.8528948), wk = 0.0031646 k( 253) = ( 0.6564778 0.1958244 -0.8427589), wk = 0.0031646 k( 254) = ( 0.6564778 0.1958244 -0.8427589), wk = 0.0031646 k( 255) = ( 0.6529215 0.1947636 -0.8215320), wk = 0.0031646 k( 256) = ( 0.6493651 0.1937027 -0.8003052), wk = 0.0031646 k( 257) = ( 0.6458088 0.1926419 -0.7790783), wk = 0.0031646 k( 258) = ( 0.6422525 0.1915811 -0.7578515), wk = 0.0031646 k( 259) = ( 0.6386962 0.1905202 -0.7366246), wk = 0.0031646 k( 260) = ( 0.6351399 0.1894594 -0.7153977), wk = 0.0031646 k( 261) = ( 0.6315836 0.1883986 -0.6941709), wk = 0.0031646 k( 262) = ( 0.6280273 0.1873377 -0.6729440), wk = 0.0031646 k( 263) = ( 0.6244709 0.1862769 -0.6517171), wk = 0.0031646 k( 264) = ( 0.6209146 0.1852161 -0.6304903), wk = 0.0031646 k( 265) = ( 0.6173583 0.1841552 -0.6092634), wk = 0.0031646 k( 266) = ( 0.6138020 0.1830944 -0.5880366), wk = 0.0031646 k( 267) = ( 0.6102457 0.1820336 -0.5668097), wk = 0.0031646 k( 268) = ( 0.6066894 0.1809727 -0.5455829), wk = 0.0031646 k( 269) = ( 0.6031331 0.1799119 -0.5243560), wk = 0.0031646 k( 270) = ( 0.5995768 0.1788511 -0.5031291), wk = 0.0031646 k( 271) = ( 0.5960205 0.1777903 -0.4819023), wk = 0.0031646 k( 272) = ( 0.5924641 0.1767294 -0.4606754), wk = 0.0031646 k( 273) = ( 0.5889078 0.1756686 -0.4394485), wk = 0.0031646 k( 274) = ( 0.5853515 0.1746078 -0.4182217), wk = 0.0031646 k( 275) = ( 0.5817952 0.1735469 -0.3969948), wk = 0.0031646 k( 276) = ( 0.5782389 0.1724861 -0.3757680), wk = 0.0031646 k( 277) = ( 0.5746826 0.1714253 -0.3545411), wk = 0.0031646 k( 278) = ( 0.5711263 0.1703644 -0.3333142), wk = 0.0031646 k( 279) = ( 0.5675699 0.1693036 -0.3120874), wk = 0.0031646 k( 280) = ( 0.5640136 0.1682428 -0.2908605), wk = 0.0031646 k( 281) = ( 0.5604573 0.1671819 -0.2696337), wk = 0.0031646 k( 282) = ( 0.5569010 0.1661211 -0.2484068), wk = 0.0031646 k( 283) = ( 0.5533447 0.1650603 -0.2271799), wk = 0.0031646 k( 284) = ( 0.5497884 0.1639994 -0.2059531), wk = 0.0031646 k( 285) = ( 0.5462321 0.1629386 -0.1847262), wk = 0.0031646 k( 286) = ( 0.5426758 0.1618778 -0.1634994), wk = 0.0031646 k( 287) = ( 0.5391194 0.1608169 -0.1422725), wk = 0.0031646 k( 288) = ( 0.5355631 0.1597561 -0.1210456), wk = 0.0031646 k( 289) = ( 0.5320068 0.1586953 -0.0998188), wk = 0.0031646 k( 290) = ( 0.5284505 0.1576344 -0.0785919), wk = 0.0031646 k( 291) = ( 0.5248942 0.1565736 -0.0573650), wk = 0.0031646 k( 292) = ( 0.5213379 0.1555128 -0.0361382), wk = 0.0031646 k( 293) = ( 0.5177816 0.1544519 -0.0149113), wk = 0.0031646 k( 294) = ( 0.5142252 0.1533911 0.0063155), wk = 0.0031646 k( 295) = ( 0.5106689 0.1523303 0.0275424), wk = 0.0031646 k( 296) = ( 0.5071126 0.1512694 0.0487692), wk = 0.0031646 k( 297) = ( 0.5035563 0.1502086 0.0699961), wk = 0.0031646 k( 298) = ( 0.5000000 0.1491478 0.0912230), wk = 0.0031646 k( 299) = ( 0.5000000 -0.7635211 -0.4669909), wk = 0.0031646 k( 300) = ( 0.5184091 -0.7547477 -0.4616249), wk = 0.0031646 k( 301) = ( 0.5368183 -0.7459743 -0.4562588), wk = 0.0031646 k( 302) = ( 0.5552274 -0.7372009 -0.4508928), wk = 0.0031646 k( 303) = ( 0.5736366 -0.7284275 -0.4455267), wk = 0.0031646 k( 304) = ( 0.5920458 -0.7196541 -0.4401606), wk = 0.0031646 k( 305) = ( 0.6104549 -0.7108807 -0.4347946), wk = 0.0031646 k( 306) = ( 0.6288641 -0.7021073 -0.4294285), wk = 0.0031646 k( 307) = ( 0.6472732 -0.6933339 -0.4240625), wk = 0.0031646 k( 308) = ( 0.6656823 -0.6845605 -0.4186964), wk = 0.0031646 k( 309) = ( 0.6840915 -0.6757871 -0.4133304), wk = 0.0031646 k( 310) = ( 0.7025006 -0.6670137 -0.4079643), wk = 0.0031646 k( 311) = ( 0.7209098 -0.6582403 -0.4025982), wk = 0.0031646 k( 312) = ( 0.7393189 -0.6494669 -0.3972322), wk = 0.0031646 k( 313) = ( 0.7577281 -0.6406935 -0.3918661), wk = 0.0031646 k( 314) = ( 0.7761372 -0.6319201 -0.3865001), wk = 0.0031646 k( 315) = ( 0.7945464 -0.6231467 -0.3811340), wk = 0.0031646 k( 316) = ( 0.8129555 -0.6143733 -0.3757680), wk = 0.0031646 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 2) = ( 0.0104167 0.0000000 0.0000000), wk = 0.0031646 k( 3) = ( 0.0208333 -0.0000000 0.0000000), wk = 0.0031646 k( 4) = ( 0.0312500 0.0000000 0.0000000), wk = 0.0031646 k( 5) = ( 0.0416667 -0.0000000 0.0000000), wk = 0.0031646 k( 6) = ( 0.0520833 -0.0000000 0.0000000), wk = 0.0031646 k( 7) = ( 0.0625000 0.0000000 0.0000000), wk = 0.0031646 k( 8) = ( 0.0729167 -0.0000000 -0.0000000), wk = 0.0031646 k( 9) = ( 0.0833333 0.0000000 0.0000000), wk = 0.0031646 k( 10) = ( 0.0937500 -0.0000000 0.0000000), wk = 0.0031646 k( 11) = ( 0.1041667 -0.0000000 -0.0000000), wk = 0.0031646 k( 12) = ( 0.1145833 -0.0000000 0.0000000), wk = 0.0031646 k( 13) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0031646 k( 14) = ( 0.1354167 -0.0000000 0.0000000), wk = 0.0031646 k( 15) = ( 0.1458333 -0.0000000 -0.0000000), wk = 0.0031646 k( 16) = ( 0.1562500 -0.0000000 0.0000000), wk = 0.0031646 k( 17) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0031646 k( 18) = ( 0.1770833 0.0000000 0.0000000), wk = 0.0031646 k( 19) = ( 0.1875000 -0.0000000 0.0000000), wk = 0.0031646 k( 20) = ( 0.1979167 -0.0000000 0.0000000), wk = 0.0031646 k( 21) = ( 0.2083333 0.0000000 0.0000000), wk = 0.0031646 k( 22) = ( 0.2187500 -0.0000000 -0.0000000), wk = 0.0031646 k( 23) = ( 0.2291667 -0.0000000 0.0000000), wk = 0.0031646 k( 24) = ( 0.2395833 -0.0000000 -0.0000000), wk = 0.0031646 k( 25) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0031646 k( 26) = ( 0.2604167 0.0000000 0.0000000), wk = 0.0031646 k( 27) = ( 0.2708333 -0.0000000 -0.0000000), wk = 0.0031646 k( 28) = ( 0.2812500 -0.0000000 0.0000000), wk = 0.0031646 k( 29) = ( 0.2916667 -0.0000000 0.0000000), wk = 0.0031646 k( 30) = ( 0.3020833 -0.0000000 0.0000000), wk = 0.0031646 k( 31) = ( 0.3125000 -0.0000000 0.0000000), wk = 0.0031646 k( 32) = ( 0.3229167 -0.0000000 0.0000000), wk = 0.0031646 k( 33) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0031646 k( 34) = ( 0.3437500 -0.0000000 -0.0000000), wk = 0.0031646 k( 35) = ( 0.3541667 -0.0000000 -0.0000000), wk = 0.0031646 k( 36) = ( 0.3645833 0.0000000 0.0000000), wk = 0.0031646 k( 37) = ( 0.3750000 -0.0000000 0.0000000), wk = 0.0031646 k( 38) = ( 0.3854167 -0.0000000 0.0000000), wk = 0.0031646 k( 39) = ( 0.3958333 -0.0000000 0.0000000), wk = 0.0031646 k( 40) = ( 0.4062500 -0.0000000 0.0000000), wk = 0.0031646 k( 41) = ( 0.4166667 -0.0000000 0.0000000), wk = 0.0031646 k( 42) = ( 0.4270833 -0.0000000 -0.0000000), wk = 0.0031646 k( 43) = ( 0.4375000 -0.0000000 -0.0000000), wk = 0.0031646 k( 44) = ( 0.4479167 -0.0000000 -0.0000000), wk = 0.0031646 k( 45) = ( 0.4583333 0.0000000 0.0000000), wk = 0.0031646 k( 46) = ( 0.4687500 0.0000000 0.0000000), wk = 0.0031646 k( 47) = ( 0.4791667 0.0000000 0.0000000), wk = 0.0031646 k( 48) = ( 0.4895833 -0.0000000 0.0000000), wk = 0.0031646 k( 49) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0031646 k( 50) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0031646 k( 51) = ( 0.5000000 0.0060337 -0.0060337), wk = 0.0031646 k( 52) = ( 0.5000000 0.0120674 -0.0120674), wk = 0.0031646 k( 53) = ( 0.5000000 0.0181011 -0.0181011), wk = 0.0031646 k( 54) = ( 0.5000000 0.0241348 -0.0241348), wk = 0.0031646 k( 55) = ( 0.5000000 0.0301685 -0.0301685), wk = 0.0031646 k( 56) = ( 0.5000000 0.0362021 -0.0362021), wk = 0.0031646 k( 57) = ( 0.5000000 0.0422358 -0.0422358), wk = 0.0031646 k( 58) = ( 0.5000000 0.0482695 -0.0482695), wk = 0.0031646 k( 59) = ( 0.5000000 0.0543032 -0.0543032), wk = 0.0031646 k( 60) = ( 0.5000000 0.0603369 -0.0603369), wk = 0.0031646 k( 61) = ( 0.5000000 0.0663706 -0.0663706), wk = 0.0031646 k( 62) = ( 0.5000000 0.0724043 -0.0724043), wk = 0.0031646 k( 63) = ( 0.5000000 0.0784380 -0.0784380), wk = 0.0031646 k( 64) = ( 0.5000000 0.0844717 -0.0844717), wk = 0.0031646 k( 65) = ( 0.5000000 0.0905054 -0.0905054), wk = 0.0031646 k( 66) = ( 0.5000000 0.0965391 -0.0965391), wk = 0.0031646 k( 67) = ( 0.5000000 0.1025728 -0.1025728), wk = 0.0031646 k( 68) = ( 0.5000000 0.1086065 -0.1086065), wk = 0.0031646 k( 69) = ( 0.5000000 0.1146401 -0.1146402), wk = 0.0031646 k( 70) = ( 0.5000000 0.1206738 -0.1206739), wk = 0.0031646 k( 71) = ( 0.5000000 0.1267075 -0.1267075), wk = 0.0031646 k( 72) = ( 0.5000000 0.1327412 -0.1327412), wk = 0.0031646 k( 73) = ( 0.5000000 0.1387749 -0.1387749), wk = 0.0031646 k( 74) = ( 0.5000000 0.1448086 -0.1448086), wk = 0.0031646 k( 75) = ( 0.5000000 0.1508423 -0.1508423), wk = 0.0031646 k( 76) = ( 0.5000000 0.1568760 -0.1568760), wk = 0.0031646 k( 77) = ( 0.5000000 0.1629097 -0.1629097), wk = 0.0031646 k( 78) = ( 0.5000000 0.1689434 -0.1689434), wk = 0.0031646 k( 79) = ( 0.5000000 0.1749771 -0.1749771), wk = 0.0031646 k( 80) = ( 0.5000000 0.1810108 -0.1810108), wk = 0.0031646 k( 81) = ( 0.5000000 0.1870445 -0.1870445), wk = 0.0031646 k( 82) = ( 0.8129555 0.5000000 0.1870445), wk = 0.0031646 k( 83) = ( 0.8068192 0.5000000 0.1931808), wk = 0.0031646 k( 84) = ( 0.8006828 0.5000000 0.1993172), wk = 0.0031646 k( 85) = ( 0.7945464 0.5000000 0.2054536), wk = 0.0031646 k( 86) = ( 0.7884100 0.5000000 0.2115900), wk = 0.0031646 k( 87) = ( 0.7822736 0.5000000 0.2177264), wk = 0.0031646 k( 88) = ( 0.7761372 0.5000000 0.2238628), wk = 0.0031646 k( 89) = ( 0.7700009 0.5000000 0.2299991), wk = 0.0031646 k( 90) = ( 0.7638645 0.5000000 0.2361355), wk = 0.0031646 k( 91) = ( 0.7577281 0.5000000 0.2422719), wk = 0.0031646 k( 92) = ( 0.7515917 0.5000000 0.2484083), wk = 0.0031646 k( 93) = ( 0.7454553 0.5000000 0.2545447), wk = 0.0031646 k( 94) = ( 0.7393189 0.5000000 0.2606811), wk = 0.0031646 k( 95) = ( 0.7331826 0.5000000 0.2668174), wk = 0.0031646 k( 96) = ( 0.7270462 0.5000000 0.2729538), wk = 0.0031646 k( 97) = ( 0.7209098 0.5000000 0.2790902), wk = 0.0031646 k( 98) = ( 0.7147734 0.5000000 0.2852266), wk = 0.0031646 k( 99) = ( 0.7086370 0.5000000 0.2913630), wk = 0.0031646 k( 100) = ( 0.7025006 0.5000000 0.2974994), wk = 0.0031646 k( 101) = ( 0.6963643 0.5000000 0.3036357), wk = 0.0031646 k( 102) = ( 0.6902279 0.5000000 0.3097721), wk = 0.0031646 k( 103) = ( 0.6840915 0.5000000 0.3159085), wk = 0.0031646 k( 104) = ( 0.6779551 0.5000000 0.3220449), wk = 0.0031646 k( 105) = ( 0.6718187 0.5000000 0.3281813), wk = 0.0031646 k( 106) = ( 0.6656823 0.5000000 0.3343177), wk = 0.0031646 k( 107) = ( 0.6595460 0.5000000 0.3404540), wk = 0.0031646 k( 108) = ( 0.6534096 0.5000000 0.3465904), wk = 0.0031646 k( 109) = ( 0.6472732 0.5000000 0.3527268), wk = 0.0031646 k( 110) = ( 0.6411368 0.5000000 0.3588632), wk = 0.0031646 k( 111) = ( 0.6350004 0.5000000 0.3649996), wk = 0.0031646 k( 112) = ( 0.6288641 0.5000000 0.3711359), wk = 0.0031646 k( 113) = ( 0.6227277 0.5000000 0.3772723), wk = 0.0031646 k( 114) = ( 0.6165913 0.5000000 0.3834087), wk = 0.0031646 k( 115) = ( 0.6104549 0.5000000 0.3895451), wk = 0.0031646 k( 116) = ( 0.6043185 0.5000000 0.3956815), wk = 0.0031646 k( 117) = ( 0.5981821 0.5000000 0.4018179), wk = 0.0031646 k( 118) = ( 0.5920458 0.5000000 0.4079543), wk = 0.0031646 k( 119) = ( 0.5859094 0.5000000 0.4140906), wk = 0.0031646 k( 120) = ( 0.5797730 0.5000000 0.4202270), wk = 0.0031646 k( 121) = ( 0.5736366 0.5000000 0.4263634), wk = 0.0031646 k( 122) = ( 0.5675002 0.5000000 0.4324998), wk = 0.0031646 k( 123) = ( 0.5613638 0.5000000 0.4386362), wk = 0.0031646 k( 124) = ( 0.5552274 0.5000000 0.4447726), wk = 0.0031646 k( 125) = ( 0.5490911 0.5000000 0.4509089), wk = 0.0031646 k( 126) = ( 0.5429547 0.5000000 0.4570453), wk = 0.0031646 k( 127) = ( 0.5368183 0.5000000 0.4631817), wk = 0.0031646 k( 128) = ( 0.5306819 0.5000000 0.4693181), wk = 0.0031646 k( 129) = ( 0.5245455 0.5000000 0.4754545), wk = 0.0031646 k( 130) = ( 0.5184091 0.5000000 0.4815909), wk = 0.0031646 k( 131) = ( 0.5122728 0.5000000 0.4877272), wk = 0.0031646 k( 132) = ( 0.5061364 0.5000000 0.4938636), wk = 0.0031646 k( 133) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031646 k( 134) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031646 k( 135) = ( 0.4800000 0.4800000 0.4800000), wk = 0.0031646 k( 136) = ( 0.4600000 0.4600000 0.4600000), wk = 0.0031646 k( 137) = ( 0.4400000 0.4400000 0.4400000), wk = 0.0031646 k( 138) = ( 0.4200000 0.4200000 0.4200000), wk = 0.0031646 k( 139) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0031646 k( 140) = ( 0.3800000 0.3800000 0.3800000), wk = 0.0031646 k( 141) = ( 0.3600000 0.3600000 0.3600000), wk = 0.0031646 k( 142) = ( 0.3400000 0.3400000 0.3400000), wk = 0.0031646 k( 143) = ( 0.3200000 0.3200000 0.3200000), wk = 0.0031646 k( 144) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0031646 k( 145) = ( 0.2800000 0.2800000 0.2800000), wk = 0.0031646 k( 146) = ( 0.2600000 0.2600000 0.2600000), wk = 0.0031646 k( 147) = ( 0.2400000 0.2400000 0.2400000), wk = 0.0031646 k( 148) = ( 0.2200000 0.2200000 0.2200000), wk = 0.0031646 k( 149) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0031646 k( 150) = ( 0.1800000 0.1800000 0.1800000), wk = 0.0031646 k( 151) = ( 0.1600000 0.1600000 0.1600000), wk = 0.0031646 k( 152) = ( 0.1400000 0.1400000 0.1400000), wk = 0.0031646 k( 153) = ( 0.1200000 0.1200000 0.1200000), wk = 0.0031646 k( 154) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0031646 k( 155) = ( 0.0800000 0.0800000 0.0800000), wk = 0.0031646 k( 156) = ( 0.0600000 0.0600000 0.0600000), wk = 0.0031646 k( 157) = ( 0.0400000 0.0400000 0.0400000), wk = 0.0031646 k( 158) = ( 0.0200000 0.0200000 0.0200000), wk = 0.0031646 k( 159) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 160) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 161) = ( 0.0061343 -0.0000000 -0.0061343), wk = 0.0031646 k( 162) = ( 0.0122687 0.0000000 -0.0122687), wk = 0.0031646 k( 163) = ( 0.0184030 -0.0000000 -0.0184030), wk = 0.0031646 k( 164) = ( 0.0245373 0.0000000 -0.0245373), wk = 0.0031646 k( 165) = ( 0.0306716 -0.0000000 -0.0306716), wk = 0.0031646 k( 166) = ( 0.0368059 -0.0000000 -0.0368060), wk = 0.0031646 k( 167) = ( 0.0429403 -0.0000000 -0.0429403), wk = 0.0031646 k( 168) = ( 0.0490746 0.0000000 -0.0490746), wk = 0.0031646 k( 169) = ( 0.0552089 -0.0000000 -0.0552089), wk = 0.0031646 k( 170) = ( 0.0613433 -0.0000000 -0.0613433), wk = 0.0031646 k( 171) = ( 0.0674776 -0.0000000 -0.0674776), wk = 0.0031646 k( 172) = ( 0.0736119 -0.0000000 -0.0736119), wk = 0.0031646 k( 173) = ( 0.0797462 -0.0000000 -0.0797462), wk = 0.0031646 k( 174) = ( 0.0858806 -0.0000000 -0.0858806), wk = 0.0031646 k( 175) = ( 0.0920149 -0.0000000 -0.0920149), wk = 0.0031646 k( 176) = ( 0.0981492 -0.0000000 -0.0981492), wk = 0.0031646 k( 177) = ( 0.1042835 -0.0000000 -0.1042835), wk = 0.0031646 k( 178) = ( 0.1104179 -0.0000000 -0.1104179), wk = 0.0031646 k( 179) = ( 0.1165522 -0.0000000 -0.1165522), wk = 0.0031646 k( 180) = ( 0.1226865 -0.0000000 -0.1226865), wk = 0.0031646 k( 181) = ( 0.1288208 0.0000000 -0.1288208), wk = 0.0031646 k( 182) = ( 0.1349552 -0.0000000 -0.1349552), wk = 0.0031646 k( 183) = ( 0.1410895 -0.0000000 -0.1410895), wk = 0.0031646 k( 184) = ( 0.1472238 -0.0000000 -0.1472238), wk = 0.0031646 k( 185) = ( 0.1533581 -0.0000000 -0.1533581), wk = 0.0031646 k( 186) = ( 0.1594925 -0.0000000 -0.1594925), wk = 0.0031646 k( 187) = ( 0.1656268 0.0000000 -0.1656268), wk = 0.0031646 k( 188) = ( 0.1717611 -0.0000000 -0.1717611), wk = 0.0031646 k( 189) = ( 0.1778954 0.0000000 -0.1778954), wk = 0.0031646 k( 190) = ( 0.1840298 -0.0000000 -0.1840298), wk = 0.0031646 k( 191) = ( 0.1901641 -0.0000000 -0.1901641), wk = 0.0031646 k( 192) = ( 0.1962984 -0.0000000 -0.1962984), wk = 0.0031646 k( 193) = ( 0.2024327 -0.0000000 -0.2024327), wk = 0.0031646 k( 194) = ( 0.2085671 -0.0000000 -0.2085671), wk = 0.0031646 k( 195) = ( 0.2147014 0.0000000 -0.2147014), wk = 0.0031646 k( 196) = ( 0.2208357 -0.0000000 -0.2208357), wk = 0.0031646 k( 197) = ( 0.2269700 -0.0000000 -0.2269700), wk = 0.0031646 k( 198) = ( 0.2331044 -0.0000000 -0.2331044), wk = 0.0031646 k( 199) = ( 0.2392387 -0.0000000 -0.2392387), wk = 0.0031646 k( 200) = ( 0.2453730 -0.0000000 -0.2453730), wk = 0.0031646 k( 201) = ( 0.2515074 -0.0000000 -0.2515074), wk = 0.0031646 k( 202) = ( 0.2576417 -0.0000000 -0.2576417), wk = 0.0031646 k( 203) = ( 0.2637760 0.0000000 -0.2637760), wk = 0.0031646 k( 204) = ( 0.2699103 -0.0000000 -0.2699103), wk = 0.0031646 k( 205) = ( 0.2760447 -0.0000000 -0.2760447), wk = 0.0031646 k( 206) = ( 0.2821790 -0.0000000 -0.2821790), wk = 0.0031646 k( 207) = ( 0.2883133 -0.0000000 -0.2883133), wk = 0.0031646 k( 208) = ( 0.2944476 0.0000000 -0.2944476), wk = 0.0031646 k( 209) = ( 0.3005819 -0.0000000 -0.3005820), wk = 0.0031646 k( 210) = ( 0.3067163 -0.0000000 -0.3067163), wk = 0.0031646 k( 211) = ( 0.3128506 -0.0000000 -0.3128506), wk = 0.0031646 k( 212) = ( 0.3189849 -0.0000000 -0.3189849), wk = 0.0031646 k( 213) = ( 0.3251193 -0.0000000 -0.3251193), wk = 0.0031646 k( 214) = ( 0.3312536 0.0000000 -0.3312536), wk = 0.0031646 k( 215) = ( 0.3373879 0.0000000 -0.3373879), wk = 0.0031646 k( 216) = ( 0.3435222 -0.0000000 -0.3435222), wk = 0.0031646 k( 217) = ( 0.6564778 0.3435222 0.0000000), wk = 0.0031646 k( 218) = ( 0.6504594 0.3495406 0.0000000), wk = 0.0031646 k( 219) = ( 0.6444410 0.3555590 -0.0000000), wk = 0.0031646 k( 220) = ( 0.6384226 0.3615774 -0.0000000), wk = 0.0031646 k( 221) = ( 0.6324043 0.3675957 -0.0000000), wk = 0.0031646 k( 222) = ( 0.6263859 0.3736141 0.0000000), wk = 0.0031646 k( 223) = ( 0.6203675 0.3796325 -0.0000000), wk = 0.0031646 k( 224) = ( 0.6143491 0.3856509 0.0000000), wk = 0.0031646 k( 225) = ( 0.6083308 0.3916692 -0.0000000), wk = 0.0031646 k( 226) = ( 0.6023124 0.3976876 -0.0000000), wk = 0.0031646 k( 227) = ( 0.5962940 0.4037060 -0.0000000), wk = 0.0031646 k( 228) = ( 0.5902756 0.4097244 0.0000000), wk = 0.0031646 k( 229) = ( 0.5842573 0.4157427 0.0000000), wk = 0.0031646 k( 230) = ( 0.5782389 0.4217611 -0.0000000), wk = 0.0031646 k( 231) = ( 0.5722205 0.4277795 0.0000000), wk = 0.0031646 k( 232) = ( 0.5662021 0.4337979 0.0000000), wk = 0.0031646 k( 233) = ( 0.5601838 0.4398162 -0.0000000), wk = 0.0031646 k( 234) = ( 0.5541654 0.4458346 0.0000000), wk = 0.0031646 k( 235) = ( 0.5481470 0.4518530 -0.0000000), wk = 0.0031646 k( 236) = ( 0.5421286 0.4578714 -0.0000000), wk = 0.0031646 k( 237) = ( 0.5361103 0.4638897 -0.0000000), wk = 0.0031646 k( 238) = ( 0.5300919 0.4699081 0.0000000), wk = 0.0031646 k( 239) = ( 0.5240735 0.4759265 0.0000000), wk = 0.0031646 k( 240) = ( 0.5180551 0.4819449 0.0000000), wk = 0.0031646 k( 241) = ( 0.5120368 0.4879632 -0.0000000), wk = 0.0031646 k( 242) = ( 0.5060184 0.4939816 -0.0000000), wk = 0.0031646 k( 243) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0031646 k( 244) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0031646 k( 245) = ( 0.5173864 0.5173864 0.0207827), wk = 0.0031646 k( 246) = ( 0.5347728 0.5347728 0.0415654), wk = 0.0031646 k( 247) = ( 0.5521593 0.5521593 0.0623482), wk = 0.0031646 k( 248) = ( 0.5695457 0.5695457 0.0831309), wk = 0.0031646 k( 249) = ( 0.5869321 0.5869321 0.1039136), wk = 0.0031646 k( 250) = ( 0.6043185 0.6043185 0.1246963), wk = 0.0031646 k( 251) = ( 0.6217049 0.6217049 0.1454790), wk = 0.0031646 k( 252) = ( 0.6390913 0.6390913 0.1662617), wk = 0.0031646 k( 253) = ( 0.6564778 0.6564778 0.1870445), wk = 0.0031646 k( 254) = ( 0.6564778 0.6564778 0.1870445), wk = 0.0031646 k( 255) = ( 0.6529215 0.6529215 0.1941571), wk = 0.0031646 k( 256) = ( 0.6493651 0.6493651 0.2012697), wk = 0.0031646 k( 257) = ( 0.6458088 0.6458088 0.2083823), wk = 0.0031646 k( 258) = ( 0.6422525 0.6422525 0.2154950), wk = 0.0031646 k( 259) = ( 0.6386962 0.6386962 0.2226076), wk = 0.0031646 k( 260) = ( 0.6351399 0.6351399 0.2297202), wk = 0.0031646 k( 261) = ( 0.6315836 0.6315836 0.2368328), wk = 0.0031646 k( 262) = ( 0.6280273 0.6280273 0.2439455), wk = 0.0031646 k( 263) = ( 0.6244709 0.6244709 0.2510581), wk = 0.0031646 k( 264) = ( 0.6209146 0.6209146 0.2581707), wk = 0.0031646 k( 265) = ( 0.6173583 0.6173583 0.2652833), wk = 0.0031646 k( 266) = ( 0.6138020 0.6138020 0.2723960), wk = 0.0031646 k( 267) = ( 0.6102457 0.6102457 0.2795086), wk = 0.0031646 k( 268) = ( 0.6066894 0.6066894 0.2866212), wk = 0.0031646 k( 269) = ( 0.6031331 0.6031331 0.2937339), wk = 0.0031646 k( 270) = ( 0.5995768 0.5995768 0.3008465), wk = 0.0031646 k( 271) = ( 0.5960205 0.5960204 0.3079591), wk = 0.0031646 k( 272) = ( 0.5924641 0.5924641 0.3150717), wk = 0.0031646 k( 273) = ( 0.5889078 0.5889078 0.3221844), wk = 0.0031646 k( 274) = ( 0.5853515 0.5853515 0.3292970), wk = 0.0031646 k( 275) = ( 0.5817952 0.5817952 0.3364096), wk = 0.0031646 k( 276) = ( 0.5782389 0.5782389 0.3435222), wk = 0.0031646 k( 277) = ( 0.5746826 0.5746826 0.3506349), wk = 0.0031646 k( 278) = ( 0.5711263 0.5711263 0.3577475), wk = 0.0031646 k( 279) = ( 0.5675699 0.5675699 0.3648601), wk = 0.0031646 k( 280) = ( 0.5640136 0.5640136 0.3719727), wk = 0.0031646 k( 281) = ( 0.5604573 0.5604573 0.3790854), wk = 0.0031646 k( 282) = ( 0.5569010 0.5569010 0.3861980), wk = 0.0031646 k( 283) = ( 0.5533447 0.5533447 0.3933106), wk = 0.0031646 k( 284) = ( 0.5497884 0.5497884 0.4004232), wk = 0.0031646 k( 285) = ( 0.5462321 0.5462321 0.4075359), wk = 0.0031646 k( 286) = ( 0.5426758 0.5426758 0.4146485), wk = 0.0031646 k( 287) = ( 0.5391194 0.5391194 0.4217611), wk = 0.0031646 k( 288) = ( 0.5355631 0.5355631 0.4288737), wk = 0.0031646 k( 289) = ( 0.5320068 0.5320068 0.4359864), wk = 0.0031646 k( 290) = ( 0.5284505 0.5284505 0.4430990), wk = 0.0031646 k( 291) = ( 0.5248942 0.5248942 0.4502116), wk = 0.0031646 k( 292) = ( 0.5213379 0.5213379 0.4573242), wk = 0.0031646 k( 293) = ( 0.5177816 0.5177816 0.4644369), wk = 0.0031646 k( 294) = ( 0.5142252 0.5142252 0.4715495), wk = 0.0031646 k( 295) = ( 0.5106689 0.5106689 0.4786621), wk = 0.0031646 k( 296) = ( 0.5071126 0.5071126 0.4857748), wk = 0.0031646 k( 297) = ( 0.5035563 0.5035563 0.4928874), wk = 0.0031646 k( 298) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031646 k( 299) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0031646 k( 300) = ( 0.5184091 0.0202072 0.0202072), wk = 0.0031646 k( 301) = ( 0.5368183 0.0404144 0.0404144), wk = 0.0031646 k( 302) = ( 0.5552274 0.0606216 0.0606216), wk = 0.0031646 k( 303) = ( 0.5736366 0.0808288 0.0808288), wk = 0.0031646 k( 304) = ( 0.5920458 0.1010359 0.1010359), wk = 0.0031646 k( 305) = ( 0.6104549 0.1212431 0.1212431), wk = 0.0031646 k( 306) = ( 0.6288641 0.1414503 0.1414503), wk = 0.0031646 k( 307) = ( 0.6472732 0.1616575 0.1616575), wk = 0.0031646 k( 308) = ( 0.6656823 0.1818647 0.1818647), wk = 0.0031646 k( 309) = ( 0.6840915 0.2020719 0.2020719), wk = 0.0031646 k( 310) = ( 0.7025006 0.2222791 0.2222791), wk = 0.0031646 k( 311) = ( 0.7209098 0.2424863 0.2424863), wk = 0.0031646 k( 312) = ( 0.7393189 0.2626935 0.2626935), wk = 0.0031646 k( 313) = ( 0.7577281 0.2829007 0.2829007), wk = 0.0031646 k( 314) = ( 0.7761372 0.3031078 0.3031079), wk = 0.0031646 k( 315) = ( 0.7945464 0.3233150 0.3233150), wk = 0.0031646 k( 316) = ( 0.8129555 0.3435222 0.3435222), wk = 0.0031646 Dense grid: 80143 G-vectors FFT dimensions: ( 90, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.32 Mb ( 582, 36) NL pseudopotentials 0.34 Mb ( 291, 76) Each V/rho on FFT grid 0.37 Mb ( 24300) Each G-vector array 0.02 Mb ( 2226) G-vector shells 0.01 Mb ( 1729) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.28 Mb ( 582, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.08 Mb ( 76, 2, 36) The potential is recalculated from file : ./LiInSe2.save/charge-density.dat Starting wfc are 44 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.4 secs Computing kpt #: 2 total cpu time spent up to now is 4.3 secs Computing kpt #: 3 total cpu time spent up to now is 5.1 secs Computing kpt #: 4 total cpu time spent up to now is 6.0 secs Computing kpt #: 5 total cpu time spent up to now is 6.8 secs Computing kpt #: 6 total cpu time spent up to now is 7.7 secs Computing kpt #: 7 total cpu time spent up to now is 8.6 secs Computing kpt #: 8 total cpu time spent up to now is 9.5 secs Computing kpt #: 9 total cpu time spent up to now is 10.3 secs Computing kpt #: 10 total cpu time spent up to now is 11.2 secs Computing kpt #: 11 total cpu time spent up to now is 12.1 secs Computing kpt #: 12 total cpu time spent up to now is 13.0 secs Computing kpt #: 13 total cpu time spent up to now is 13.9 secs Computing kpt #: 14 total cpu time spent up to now is 17.5 secs Computing kpt #: 15 total cpu time spent up to now is 18.4 secs Computing kpt #: 16 total cpu time spent up to now is 19.3 secs Computing kpt #: 17 total cpu time spent up to now is 20.2 secs Computing kpt #: 18 total cpu time spent up to now is 21.1 secs Computing kpt #: 19 total cpu time spent up to now is 22.0 secs Computing kpt #: 20 total cpu time spent up to now is 22.8 secs Computing kpt #: 21 total cpu time spent up to now is 23.7 secs Computing kpt #: 22 total cpu time spent up to now is 24.6 secs Computing kpt #: 23 total cpu time spent up to now is 25.5 secs Computing kpt #: 24 total cpu time spent up to now is 26.5 secs Computing kpt #: 25 total cpu time spent up to now is 27.4 secs Computing kpt #: 26 total cpu time spent up to now is 28.3 secs Computing kpt #: 27 total cpu time spent up to now is 29.2 secs Computing kpt #: 28 total cpu time spent up to now is 30.2 secs Computing kpt #: 29 total cpu time spent up to now is 31.1 secs Computing kpt #: 30 total cpu time spent up to now is 32.1 secs Computing kpt #: 31 total cpu time spent up to now is 33.0 secs Computing kpt #: 32 total cpu time spent up to now is 34.0 secs Computing kpt #: 33 total cpu time spent up to now is 35.0 secs Computing kpt #: 34 total cpu time spent up to now is 36.1 secs Computing kpt #: 35 total cpu time spent up to now is 37.1 secs Computing kpt #: 36 total cpu time spent up to now is 38.3 secs Computing kpt #: 37 total cpu time spent up to now is 39.4 secs Computing kpt #: 38 total cpu time spent up to now is 40.6 secs Computing kpt #: 39 total cpu time spent up to now is 41.7 secs Computing kpt #: 40 total cpu time spent up to now is 42.9 secs Computing kpt #: 41 total cpu time spent up to now is 44.0 secs Computing kpt #: 42 total cpu time spent up to now is 45.2 secs Computing kpt #: 43 total cpu time spent up to now is 46.1 secs Computing kpt #: 44 total cpu time spent up to now is 47.3 secs Computing kpt #: 45 total cpu time spent up to now is 48.4 secs Computing kpt #: 46 total cpu time spent up to now is 49.6 secs Computing kpt #: 47 total cpu time spent up to now is 50.7 secs Computing kpt #: 48 total cpu time spent up to now is 51.9 secs Computing kpt #: 49 total cpu time spent up to now is 53.0 secs Computing kpt #: 50 total cpu time spent up to now is 54.1 secs Computing kpt #: 51 total cpu time spent up to now is 55.3 secs Computing kpt #: 52 total cpu time spent up to now is 56.4 secs Computing kpt #: 53 total cpu time spent up to now is 57.4 secs Computing kpt #: 54 total cpu time spent up to now is 58.3 secs Computing kpt #: 55 total cpu time spent up to now is 59.3 secs Computing kpt #: 56 total cpu time spent up to now is 60.2 secs Computing kpt #: 57 total cpu time spent up to now is 61.2 secs Computing kpt #: 58 total cpu time spent up to now is 62.1 secs Computing kpt #: 59 total cpu time spent up to now is 63.0 secs Computing kpt #: 60 total cpu time spent up to now is 64.0 secs Computing kpt #: 61 total cpu time spent up to now is 64.9 secs Computing kpt #: 62 total cpu time spent up to now is 65.8 secs Computing kpt #: 63 total cpu time spent up to now is 66.7 secs Computing kpt #: 64 total cpu time spent up to now is 67.6 secs Computing kpt #: 65 total cpu time spent up to now is 68.5 secs Computing kpt #: 66 total cpu time spent up to now is 69.4 secs Computing kpt #: 67 total cpu time spent up to now is 70.3 secs Computing kpt #: 68 total cpu time spent up to now is 71.2 secs Computing kpt #: 69 total cpu time spent up to now is 72.1 secs Computing kpt #: 70 total cpu time spent up to now is 73.0 secs Computing kpt #: 71 total cpu time spent up to now is 73.9 secs Computing kpt #: 72 total cpu time spent up to now is 74.8 secs Computing kpt #: 73 total cpu time spent up to now is 75.7 secs Computing kpt #: 74 total cpu time spent up to now is 76.6 secs Computing kpt #: 75 total cpu time spent up to now is 77.5 secs Computing kpt #: 76 total cpu time spent up to now is 78.4 secs Computing kpt #: 77 total cpu time spent up to now is 79.3 secs Computing kpt #: 78 total cpu time spent up to now is 80.2 secs Computing kpt #: 79 total cpu time spent up to now is 81.2 secs Computing kpt #: 80 total cpu time spent up to now is 82.1 secs Computing kpt #: 81 total cpu time spent up to now is 83.0 secs Computing kpt #: 82 total cpu time spent up to now is 83.9 secs Computing kpt #: 83 total cpu time spent up to now is 84.8 secs Computing kpt #: 84 total cpu time spent up to now is 85.7 secs Computing kpt #: 85 total cpu time spent up to now is 86.6 secs Computing kpt #: 86 total cpu time spent up to now is 87.5 secs Computing kpt #: 87 total cpu time spent up to now is 88.4 secs Computing kpt #: 88 total cpu time spent up to now is 89.3 secs Computing kpt #: 89 total cpu time spent up to now is 90.3 secs Computing kpt #: 90 total cpu time spent up to now is 91.2 secs Computing kpt #: 91 total cpu time spent up to now is 92.1 secs Computing kpt #: 92 total cpu time spent up to now is 93.0 secs Computing kpt #: 93 total cpu time spent up to now is 93.9 secs Computing kpt #: 94 total cpu time spent up to now is 94.8 secs Computing kpt #: 95 total cpu time spent up to now is 95.8 secs Computing kpt #: 96 total cpu time spent up to now is 96.7 secs Computing kpt #: 97 total cpu time spent up to now is 97.6 secs Computing kpt #: 98 total cpu time spent up to now is 98.6 secs Computing kpt #: 99 total cpu time spent up to now is 99.5 secs Computing kpt #: 100 total cpu time spent up to now is 100.4 secs Computing kpt #: 101 total cpu time spent up to now is 101.4 secs Computing kpt #: 102 total cpu time spent up to now is 102.3 secs Computing kpt #: 103 total cpu time spent up to now is 103.2 secs Computing kpt #: 104 total cpu time spent up to now is 104.2 secs Computing kpt #: 105 total cpu time spent up to now is 105.1 secs Computing kpt #: 106 total cpu time spent up to now is 106.1 secs Computing kpt #: 107 total cpu time spent up to now is 107.0 secs Computing kpt #: 108 total cpu time spent up to now is 107.9 secs Computing kpt #: 109 total cpu time spent up to now is 108.9 secs Computing kpt #: 110 total cpu time spent up to now is 109.8 secs Computing kpt #: 111 total cpu time spent up to now is 110.7 secs Computing kpt #: 112 total cpu time spent up to now is 111.7 secs Computing kpt #: 113 total cpu time spent up to now is 112.6 secs Computing kpt #: 114 total cpu time spent up to now is 113.5 secs Computing kpt #: 115 total cpu time spent up to now is 114.5 secs Computing kpt #: 116 total cpu time spent up to now is 115.4 secs Computing kpt #: 117 total cpu time spent up to now is 116.4 secs Computing kpt #: 118 total cpu time spent up to now is 117.3 secs Computing kpt #: 119 total cpu time spent up to now is 118.2 secs Computing kpt #: 120 total cpu time spent up to now is 119.2 secs Computing kpt #: 121 total cpu time spent up to now is 120.1 secs Computing kpt #: 122 total cpu time spent up to now is 121.1 secs Computing kpt #: 123 total cpu time spent up to now is 122.0 secs Computing kpt #: 124 total cpu time spent up to now is 122.9 secs Computing kpt #: 125 total cpu time spent up to now is 123.9 secs Computing kpt #: 126 total cpu time spent up to now is 124.8 secs Computing kpt #: 127 total cpu time spent up to now is 125.8 secs Computing kpt #: 128 total cpu time spent up to now is 126.7 secs Computing kpt #: 129 total cpu time spent up to now is 127.7 secs Computing kpt #: 130 total cpu time spent up to now is 128.7 secs Computing kpt #: 131 total cpu time spent up to now is 129.7 secs Computing kpt #: 132 total cpu time spent up to now is 130.8 secs Computing kpt #: 133 total cpu time spent up to now is 131.9 secs Computing kpt #: 134 total cpu time spent up to now is 133.1 secs Computing kpt #: 135 total cpu time spent up to now is 134.0 secs Computing kpt #: 136 total cpu time spent up to now is 134.9 secs Computing kpt #: 137 total cpu time spent up to now is 135.8 secs Computing kpt #: 138 total cpu time spent up to now is 136.8 secs Computing kpt #: 139 total cpu time spent up to now is 137.7 secs Computing kpt #: 140 total cpu time spent up to now is 138.6 secs Computing kpt #: 141 total cpu time spent up to now is 139.6 secs Computing kpt #: 142 total cpu time spent up to now is 140.5 secs Computing kpt #: 143 total cpu time spent up to now is 141.4 secs Computing kpt #: 144 total cpu time spent up to now is 142.3 secs Computing kpt #: 145 total cpu time spent up to now is 143.2 secs Computing kpt #: 146 total cpu time spent up to now is 144.2 secs Computing kpt #: 147 total cpu time spent up to now is 145.5 secs Computing kpt #: 148 total cpu time spent up to now is 146.5 secs Computing kpt #: 149 total cpu time spent up to now is 147.4 secs Computing kpt #: 150 total cpu time spent up to now is 148.2 secs Computing kpt #: 151 total cpu time spent up to now is 149.1 secs Computing kpt #: 152 total cpu time spent up to now is 150.0 secs Computing kpt #: 153 total cpu time spent up to now is 150.9 secs Computing kpt #: 154 total cpu time spent up to now is 151.7 secs Computing kpt #: 155 total cpu time spent up to now is 152.6 secs Computing kpt #: 156 total cpu time spent up to now is 153.4 secs Computing kpt #: 157 total cpu time spent up to now is 154.3 secs Computing kpt #: 158 total cpu time spent up to now is 155.1 secs Computing kpt #: 159 total cpu time spent up to now is 156.0 secs Computing kpt #: 160 total cpu time spent up to now is 156.9 secs Computing kpt #: 161 total cpu time spent up to now is 157.7 secs Computing kpt #: 162 total cpu time spent up to now is 158.6 secs Computing kpt #: 163 total cpu time spent up to now is 159.4 secs Computing kpt #: 164 total cpu time spent up to now is 160.3 secs Computing kpt #: 165 total cpu time spent up to now is 161.2 secs Computing kpt #: 166 total cpu time spent up to now is 162.0 secs Computing kpt #: 167 total cpu time spent up to now is 162.9 secs Computing kpt #: 168 total cpu time spent up to now is 163.8 secs Computing kpt #: 169 total cpu time spent up to now is 164.7 secs Computing kpt #: 170 total cpu time spent up to now is 165.5 secs Computing kpt #: 171 total cpu time spent up to now is 166.4 secs Computing kpt #: 172 total cpu time spent up to now is 167.3 secs Computing kpt #: 173 total cpu time spent up to now is 168.2 secs Computing kpt #: 174 total cpu time spent up to now is 169.1 secs Computing kpt #: 175 total cpu time spent up to now is 170.0 secs Computing kpt #: 176 total cpu time spent up to now is 170.8 secs Computing kpt #: 177 total cpu time spent up to now is 171.7 secs Computing kpt #: 178 total cpu time spent up to now is 172.6 secs Computing kpt #: 179 total cpu time spent up to now is 173.5 secs Computing kpt #: 180 total cpu time spent up to now is 174.4 secs Computing kpt #: 181 total cpu time spent up to now is 175.3 secs Computing kpt #: 182 total cpu time spent up to now is 176.2 secs Computing kpt #: 183 total cpu time spent up to now is 177.1 secs Computing kpt #: 184 total cpu time spent up to now is 178.0 secs Computing kpt #: 185 total cpu time spent up to now is 178.9 secs Computing kpt #: 186 total cpu time spent up to now is 179.8 secs Computing kpt #: 187 total cpu time spent up to now is 180.7 secs Computing kpt #: 188 total cpu time spent up to now is 181.7 secs Computing kpt #: 189 total cpu time spent up to now is 182.6 secs Computing kpt #: 190 total cpu time spent up to now is 183.5 secs Computing kpt #: 191 total cpu time spent up to now is 184.4 secs Computing kpt #: 192 total cpu time spent up to now is 185.3 secs Computing kpt #: 193 total cpu time spent up to now is 186.2 secs Computing kpt #: 194 total cpu time spent up to now is 187.2 secs Computing kpt #: 195 total cpu time spent up to now is 188.1 secs Computing kpt #: 196 total cpu time spent up to now is 189.0 secs Computing kpt #: 197 total cpu time spent up to now is 189.9 secs Computing kpt #: 198 total cpu time spent up to now is 190.8 secs Computing kpt #: 199 total cpu time spent up to now is 191.7 secs Computing kpt #: 200 total cpu time spent up to now is 192.6 secs Computing kpt #: 201 total cpu time spent up to now is 193.5 secs Computing kpt #: 202 total cpu time spent up to now is 194.4 secs Computing kpt #: 203 total cpu time spent up to now is 195.3 secs Computing kpt #: 204 total cpu time spent up to now is 196.2 secs Computing kpt #: 205 total cpu time spent up to now is 197.1 secs Computing kpt #: 206 total cpu time spent up to now is 198.0 secs Computing kpt #: 207 total cpu time spent up to now is 199.0 secs Computing kpt #: 208 total cpu time spent up to now is 199.9 secs Computing kpt #: 209 total cpu time spent up to now is 200.8 secs Computing kpt #: 210 total cpu time spent up to now is 201.6 secs Computing kpt #: 211 total cpu time spent up to now is 202.5 secs Computing kpt #: 212 total cpu time spent up to now is 203.4 secs Computing kpt #: 213 total cpu time spent up to now is 204.3 secs Computing kpt #: 214 total cpu time spent up to now is 205.2 secs Computing kpt #: 215 total cpu time spent up to now is 206.1 secs Computing kpt #: 216 total cpu time spent up to now is 207.0 secs Computing kpt #: 217 total cpu time spent up to now is 207.9 secs Computing kpt #: 218 total cpu time spent up to now is 208.8 secs Computing kpt #: 219 total cpu time spent up to now is 209.7 secs Computing kpt #: 220 total cpu time spent up to now is 210.6 secs Computing kpt #: 221 total cpu time spent up to now is 211.4 secs Computing kpt #: 222 total cpu time spent up to now is 212.3 secs Computing kpt #: 223 total cpu time spent up to now is 213.2 secs Computing kpt #: 224 total cpu time spent up to now is 214.2 secs Computing kpt #: 225 total cpu time spent up to now is 215.1 secs Computing kpt #: 226 total cpu time spent up to now is 216.0 secs Computing kpt #: 227 total cpu time spent up to now is 216.9 secs Computing kpt #: 228 total cpu time spent up to now is 217.8 secs Computing kpt #: 229 total cpu time spent up to now is 218.8 secs Computing kpt #: 230 total cpu time spent up to now is 219.7 secs Computing kpt #: 231 total cpu time spent up to now is 220.6 secs Computing kpt #: 232 total cpu time spent up to now is 221.6 secs Computing kpt #: 233 total cpu time spent up to now is 222.5 secs Computing kpt #: 234 total cpu time spent up to now is 223.4 secs Computing kpt #: 235 total cpu time spent up to now is 224.4 secs Computing kpt #: 236 total cpu time spent up to now is 225.3 secs Computing kpt #: 237 total cpu time spent up to now is 226.3 secs Computing kpt #: 238 total cpu time spent up to now is 227.2 secs Computing kpt #: 239 total cpu time spent up to now is 228.2 secs Computing kpt #: 240 total cpu time spent up to now is 229.3 secs Computing kpt #: 241 total cpu time spent up to now is 230.3 secs Computing kpt #: 242 total cpu time spent up to now is 231.2 secs Computing kpt #: 243 total cpu time spent up to now is 232.3 secs Computing kpt #: 244 total cpu time spent up to now is 233.4 secs Computing kpt #: 245 total cpu time spent up to now is 234.4 secs Computing kpt #: 246 total cpu time spent up to now is 235.3 secs Computing kpt #: 247 total cpu time spent up to now is 236.3 secs Computing kpt #: 248 total cpu time spent up to now is 237.2 secs Computing kpt #: 249 total cpu time spent up to now is 238.2 secs Computing kpt #: 250 total cpu time spent up to now is 239.1 secs Computing kpt #: 251 total cpu time spent up to now is 240.1 secs Computing kpt #: 252 total cpu time spent up to now is 241.1 secs Computing kpt #: 253 total cpu time spent up to now is 242.0 secs Computing kpt #: 254 total cpu time spent up to now is 243.0 secs Computing kpt #: 255 total cpu time spent up to now is 244.0 secs Computing kpt #: 256 total cpu time spent up to now is 244.9 secs Computing kpt #: 257 total cpu time spent up to now is 245.9 secs Computing kpt #: 258 total cpu time spent up to now is 246.9 secs Computing kpt #: 259 total cpu time spent up to now is 247.9 secs Computing kpt #: 260 total cpu time spent up to now is 248.9 secs Computing kpt #: 261 total cpu time spent up to now is 249.8 secs Computing kpt #: 262 total cpu time spent up to now is 250.8 secs Computing kpt #: 263 total cpu time spent up to now is 251.8 secs Computing kpt #: 264 total cpu time spent up to now is 252.8 secs Computing kpt #: 265 total cpu time spent up to now is 253.8 secs Computing kpt #: 266 total cpu time spent up to now is 254.7 secs Computing kpt #: 267 total cpu time spent up to now is 255.7 secs Computing kpt #: 268 total cpu time spent up to now is 256.7 secs Computing kpt #: 269 total cpu time spent up to now is 257.7 secs Computing kpt #: 270 total cpu time spent up to now is 258.7 secs Computing kpt #: 271 total cpu time spent up to now is 259.6 secs Computing kpt #: 272 total cpu time spent up to now is 260.6 secs Computing kpt #: 273 total cpu time spent up to now is 261.6 secs Computing kpt #: 274 total cpu time spent up to now is 262.6 secs Computing kpt #: 275 total cpu time spent up to now is 263.6 secs Computing kpt #: 276 total cpu time spent up to now is 264.6 secs Computing kpt #: 277 total cpu time spent up to now is 265.6 secs Computing kpt #: 278 total cpu time spent up to now is 266.6 secs Computing kpt #: 279 total cpu time spent up to now is 267.5 secs Computing kpt #: 280 total cpu time spent up to now is 268.5 secs Computing kpt #: 281 total cpu time spent up to now is 269.5 secs Computing kpt #: 282 total cpu time spent up to now is 270.4 secs Computing kpt #: 283 total cpu time spent up to now is 271.4 secs Computing kpt #: 284 total cpu time spent up to now is 272.3 secs Computing kpt #: 285 total cpu time spent up to now is 273.3 secs Computing kpt #: 286 total cpu time spent up to now is 274.2 secs Computing kpt #: 287 total cpu time spent up to now is 275.1 secs Computing kpt #: 288 total cpu time spent up to now is 276.1 secs Computing kpt #: 289 total cpu time spent up to now is 277.0 secs Computing kpt #: 290 total cpu time spent up to now is 277.9 secs Computing kpt #: 291 total cpu time spent up to now is 278.9 secs Computing kpt #: 292 total cpu time spent up to now is 279.8 secs Computing kpt #: 293 total cpu time spent up to now is 280.8 secs Computing kpt #: 294 total cpu time spent up to now is 281.8 secs Computing kpt #: 295 total cpu time spent up to now is 282.7 secs Computing kpt #: 296 total cpu time spent up to now is 283.7 secs Computing kpt #: 297 total cpu time spent up to now is 284.8 secs Computing kpt #: 298 total cpu time spent up to now is 286.0 secs Computing kpt #: 299 total cpu time spent up to now is 287.1 secs Computing kpt #: 300 total cpu time spent up to now is 288.3 secs Computing kpt #: 301 total cpu time spent up to now is 289.2 secs Computing kpt #: 302 total cpu time spent up to now is 290.2 secs Computing kpt #: 303 total cpu time spent up to now is 291.2 secs Computing kpt #: 304 total cpu time spent up to now is 292.2 secs Computing kpt #: 305 total cpu time spent up to now is 293.1 secs Computing kpt #: 306 total cpu time spent up to now is 294.1 secs Computing kpt #: 307 total cpu time spent up to now is 295.1 secs Computing kpt #: 308 total cpu time spent up to now is 296.1 secs Computing kpt #: 309 total cpu time spent up to now is 297.0 secs Computing kpt #: 310 total cpu time spent up to now is 298.0 secs Computing kpt #: 311 total cpu time spent up to now is 299.0 secs Computing kpt #: 312 total cpu time spent up to now is 299.9 secs Computing kpt #: 313 total cpu time spent up to now is 300.9 secs Computing kpt #: 314 total cpu time spent up to now is 301.9 secs Computing kpt #: 315 total cpu time spent up to now is 302.8 secs Computing kpt #: 316 total cpu time spent up to now is 303.8 secs ethr = 3.57E-08, avg # of iterations = 16.7 total cpu time spent up to now is 303.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 10005 PWs) bands (ev): -38.8715 -38.8715 -8.1779 -8.1779 -8.1419 -8.1419 -7.3442 -7.3442 -7.2883 -7.2883 -7.2863 -7.2863 -6.5208 -6.5208 -5.4408 -5.4408 0.8367 0.8367 5.8895 5.8895 6.1028 6.1028 6.3262 6.3262 6.3793 6.3793 6.4622 6.4622 7.6227 7.6227 9.9608 9.9608 11.4960 11.4960 11.7577 11.7577 k = 0.0104-0.0159-0.0097 ( 10000 PWs) bands (ev): -38.8714 -38.8714 -8.1779 -8.1779 -8.1419 -8.1419 -7.3443 -7.3443 -7.2884 -7.2884 -7.2863 -7.2863 -6.5200 -6.5200 -5.4399 -5.4399 0.8377 0.8377 5.8846 5.8846 6.0974 6.0974 6.3185 6.3185 6.3807 6.3807 6.4548 6.4548 7.6342 7.6342 9.9682 9.9682 11.4965 11.4965 11.7579 11.7579 k = 0.0208-0.0318-0.0195 ( 10000 PWs) bands (ev): -38.8714 -38.8714 -8.1779 -8.1779 -8.1420 -8.1420 -7.3444 -7.3444 -7.2888 -7.2888 -7.2863 -7.2863 -6.5175 -6.5175 -5.4374 -5.4374 0.8407 0.8407 5.8693 5.8693 6.0807 6.0807 6.2989 6.2989 6.3807 6.3807 6.4355 6.4355 7.6674 7.6674 9.9898 9.9898 11.4977 11.4977 11.7589 11.7589 k = 0.0312-0.0477-0.0292 ( 10003 PWs) bands (ev): -38.8714 -38.8714 -8.1780 -8.1780 -8.1423 -8.1423 -7.3445 -7.3445 -7.2895 -7.2895 -7.2863 -7.2863 -6.5133 -6.5133 -5.4331 -5.4331 0.8456 0.8456 5.8430 5.8430 6.0510 6.0510 6.2725 6.2725 6.3710 6.3710 6.4145 6.4145 7.7187 7.7187 10.0250 10.0250 11.4990 11.4990 11.7617 11.7617 k = 0.0417-0.0636-0.0389 ( 10003 PWs) bands (ev): -38.8714 -38.8714 -8.1781 -8.1781 -8.1426 -8.1426 -7.3448 -7.3448 -7.2906 -7.2906 -7.2862 -7.2862 -6.5074 -6.5074 -5.4272 -5.4272 0.8525 0.8525 5.8043 5.8043 6.0066 6.0066 6.2432 6.2432 6.3450 6.3450 6.4026 6.4026 7.7836 7.7836 10.0722 10.0722 11.4993 11.4993 11.7679 11.7679 k = 0.0521-0.0795-0.0486 ( 10001 PWs) bands (ev): -38.8714 -38.8714 -8.1782 -8.1782 -8.1430 -8.1430 -7.3452 -7.3452 -7.2918 -7.2918 -7.2860 -7.2860 -6.4999 -6.4999 -5.4197 -5.4197 0.8614 0.8614 5.7523 5.7523 5.9475 5.9475 6.2139 6.2139 6.3113 6.3113 6.3952 6.3952 7.8578 7.8578 10.1296 10.1296 11.4979 11.4979 11.7789 11.7789 k = 0.0625-0.0954-0.0584 ( 10000 PWs) bands (ev): -38.8714 -38.8714 -8.1784 -8.1784 -8.1434 -8.1434 -7.3457 -7.3457 -7.2933 -7.2933 -7.2859 -7.2859 -6.4907 -6.4907 -5.4107 -5.4107 0.8722 0.8722 5.6862 5.6862 5.8756 5.8756 6.1862 6.1862 6.2767 6.2767 6.3874 6.3874 7.9380 7.9380 10.1951 10.1951 11.4944 11.4944 11.7962 11.7962 k = 0.0729-0.1113-0.0681 ( 10004 PWs) bands (ev): -38.8714 -38.8714 -8.1787 -8.1787 -8.1440 -8.1440 -7.3463 -7.3463 -7.2949 -7.2949 -7.2856 -7.2856 -6.4798 -6.4798 -5.4001 -5.4001 0.8850 0.8850 5.6062 5.6062 5.7942 5.7942 6.1602 6.1602 6.2430 6.2430 6.3781 6.3781 8.0213 8.0213 10.2663 10.2663 11.4894 11.4894 11.8202 11.8202 k = 0.0833-0.1273-0.0778 ( 10008 PWs) bands (ev): -38.8714 -38.8714 -8.1789 -8.1789 -8.1446 -8.1446 -7.3471 -7.3471 -7.2967 -7.2967 -7.2854 -7.2854 -6.4672 -6.4672 -5.3882 -5.3882 0.8996 0.8996 5.5136 5.5136 5.7063 5.7063 6.1353 6.1353 6.2103 6.2103 6.3670 6.3670 8.1055 8.1055 10.3403 10.3403 11.4843 11.4843 11.8509 11.8509 k = 0.0938-0.1432-0.0876 ( 10002 PWs) bands (ev): -38.8714 -38.8714 -8.1793 -8.1793 -8.1452 -8.1452 -7.3482 -7.3482 -7.2985 -7.2985 -7.2850 -7.2850 -6.4530 -6.4530 -5.3748 -5.3748 0.9161 0.9161 5.4103 5.4103 5.6139 5.6139 6.1108 6.1108 6.1783 6.1783 6.3543 6.3543 8.1888 8.1888 10.4143 10.4143 11.4811 11.4811 11.8878 11.8878 k = 0.1042-0.1591-0.0973 ( 10006 PWs) bands (ev): -38.8714 -38.8714 -8.1798 -8.1798 -8.1459 -8.1459 -7.3495 -7.3495 -7.3004 -7.3004 -7.2847 -7.2847 -6.4371 -6.4371 -5.3602 -5.3602 0.9344 0.9344 5.2988 5.2988 5.5180 5.5180 6.0860 6.0860 6.1469 6.1469 6.3399 6.3399 8.2698 8.2698 10.4854 10.4854 11.4821 11.4821 11.9301 11.9301 k = 0.1146-0.1750-0.1070 ( 10005 PWs) bands (ev): -38.8713 -38.8713 -8.1803 -8.1803 -8.1466 -8.1466 -7.3510 -7.3510 -7.3022 -7.3022 -7.2842 -7.2842 -6.4195 -6.4195 -5.3445 -5.3445 0.9545 0.9545 5.1811 5.1811 5.4194 5.4194 6.0604 6.0604 6.1158 6.1158 6.3239 6.3239 8.3471 8.3471 10.5508 10.5508 11.4894 11.4894 11.9770 11.9770 k = 0.1250-0.1909-0.1167 ( 9995 PWs) bands (ev): -38.8713 -38.8713 -8.1810 -8.1810 -8.1473 -8.1473 -7.3529 -7.3529 -7.3039 -7.3039 -7.2837 -7.2837 -6.4003 -6.4003 -5.3277 -5.3277 0.9763 0.9763 5.0591 5.0591 5.3186 5.3186 6.0333 6.0333 6.0852 6.0852 6.3065 6.3065 8.4195 8.4195 10.6083 10.6083 11.5043 11.5043 12.0278 12.0278 k = 0.1354-0.2068-0.1265 ( 9983 PWs) bands (ev): -38.8713 -38.8713 -8.1818 -8.1818 -8.1480 -8.1480 -7.3552 -7.3552 -7.3054 -7.3054 -7.2832 -7.2832 -6.3795 -6.3795 -5.3099 -5.3099 0.9998 0.9998 4.9342 4.9342 5.2163 5.2163 6.0044 6.0044 6.0552 6.0552 6.2876 6.2876 8.4859 8.4859 10.6565 10.6565 11.5270 11.5270 12.0817 12.0817 k = 0.1458-0.2227-0.1362 ( 9983 PWs) bands (ev): -38.8713 -38.8713 -8.1827 -8.1827 -8.1487 -8.1487 -7.3577 -7.3577 -7.3068 -7.3068 -7.2826 -7.2826 -6.3571 -6.3571 -5.2913 -5.2913 1.0248 1.0248 4.8076 4.8076 5.1129 5.1129 5.9737 5.9737 6.0255 6.0255 6.2673 6.2673 8.5452 8.5452 10.6956 10.6956 11.5564 11.5564 12.1379 12.1379 k = 0.1562-0.2386-0.1459 ( 9988 PWs) bands (ev): -38.8713 -38.8713 -8.1838 -8.1838 -8.1493 -8.1493 -7.3606 -7.3606 -7.3079 -7.3079 -7.2819 -7.2819 -6.3331 -6.3331 -5.2719 -5.2719 1.0514 1.0514 4.6803 4.6803 5.0089 5.0089 5.9412 5.9412 5.9962 5.9962 6.2455 6.2455 8.5964 8.5964 10.7269 10.7269 11.5897 11.5897 12.1958 12.1958 k = 0.1667-0.2545-0.1557 ( 9980 PWs) bands (ev): -38.8712 -38.8712 -8.1850 -8.1850 -8.1499 -8.1499 -7.3638 -7.3638 -7.3089 -7.3089 -7.2812 -7.2812 -6.3075 -6.3075 -5.2519 -5.2519 1.0793 1.0793 4.5530 4.5530 4.9048 4.9048 5.9074 5.9074 5.9669 5.9669 6.2221 6.2221 8.6388 8.6388 10.7526 10.7526 11.6232 11.6232 12.2546 12.2546 k = 0.1771-0.2704-0.1654 ( 9979 PWs) bands (ev): -38.8712 -38.8712 -8.1865 -8.1865 -8.1504 -8.1504 -7.3672 -7.3672 -7.3097 -7.3097 -7.2804 -7.2804 -6.2805 -6.2805 -5.2315 -5.2315 1.1085 1.1085 4.4265 4.4265 4.8011 4.8011 5.8726 5.8726 5.9373 5.9373 6.1971 6.1971 8.6717 8.6717 10.7751 10.7751 11.6530 11.6530 12.3135 12.3135 k = 0.1875-0.2863-0.1751 ( 9983 PWs) bands (ev): -38.8712 -38.8712 -8.1880 -8.1880 -8.1509 -8.1509 -7.3708 -7.3708 -7.3104 -7.3104 -7.2795 -7.2795 -6.2520 -6.2520 -5.2107 -5.2107 1.1387 1.1387 4.3014 4.3014 4.6980 4.6980 5.8370 5.8370 5.9074 5.9074 6.1705 6.1705 8.6947 8.6947 10.7965 10.7965 11.6757 11.6757 12.3718 12.3718 k = 0.1979-0.3022-0.1849 ( 9972 PWs) bands (ev): -38.8712 -38.8712 -8.1898 -8.1898 -8.1513 -8.1513 -7.3746 -7.3746 -7.3109 -7.3109 -7.2786 -7.2786 -6.2221 -6.2221 -5.1897 -5.1897 1.1699 1.1699 4.1782 4.1782 4.5959 4.5959 5.8010 5.8010 5.8770 5.8770 6.1420 6.1420 8.7076 8.7076 10.8186 10.8186 11.6887 11.6887 12.4288 12.4288 k = 0.2083-0.3181-0.1946 ( 9974 PWs) bands (ev): -38.8711 -38.8711 -8.1917 -8.1917 -8.1517 -8.1517 -7.3785 -7.3785 -7.3112 -7.3112 -7.2776 -7.2776 -6.1908 -6.1908 -5.1686 -5.1686 1.2018 1.2018 4.0576 4.0576 4.4953 4.4953 5.7648 5.7648 5.8461 5.8461 6.1117 6.1117 8.7107 8.7107 10.8423 10.8423 11.6909 11.6909 12.4839 12.4839 k = 0.2188-0.3340-0.2043 ( 9978 PWs) bands (ev): -38.8711 -38.8711 -8.1937 -8.1937 -8.1519 -8.1519 -7.3824 -7.3824 -7.3115 -7.3115 -7.2765 -7.2765 -6.1582 -6.1582 -5.1476 -5.1476 1.2342 1.2342 3.9400 3.9400 4.3964 4.3964 5.7285 5.7285 5.8146 5.8146 6.0793 6.0793 8.7043 8.7043 10.8681 10.8681 11.6824 11.6824 12.5364 12.5364 k = 0.2292-0.3499-0.2140 ( 9971 PWs) bands (ev): -38.8711 -38.8711 -8.1959 -8.1959 -8.1522 -8.1522 -7.3864 -7.3864 -7.3117 -7.3117 -7.2754 -7.2754 -6.1244 -6.1244 -5.1268 -5.1268 1.2667 1.2667 3.8261 3.8261 4.2995 4.2995 5.6924 5.6924 5.7827 5.7827 6.0449 6.0449 8.6891 8.6891 10.8958 10.8958 11.6645 11.6645 12.5861 12.5861 k = 0.2396-0.3659-0.2238 ( 9972 PWs) bands (ev): -38.8711 -38.8711 -8.1982 -8.1982 -8.1523 -8.1523 -7.3904 -7.3904 -7.3118 -7.3118 -7.2743 -7.2743 -6.0894 -6.0894 -5.1063 -5.1063 1.2990 1.2990 3.7164 3.7164 4.2049 4.2049 5.6566 5.6566 5.7501 5.7501 6.0085 6.0085 8.6662 8.6662 10.9245 10.9245 11.6393 11.6393 12.6324 12.6324 k = 0.2500-0.3818-0.2335 ( 9962 PWs) bands (ev): -38.8710 -38.8710 -8.2006 -8.2006 -8.1524 -8.1524 -7.3943 -7.3943 -7.3119 -7.3119 -7.2731 -7.2731 -6.0533 -6.0533 -5.0862 -5.0862 1.3307 1.3307 3.6113 3.6113 4.1131 4.1131 5.6212 5.6212 5.7171 5.7171 5.9700 5.9700 8.6364 8.6364 10.9532 10.9532 11.6099 11.6099 12.6750 12.6750 k = 0.2604-0.3977-0.2432 ( 9975 PWs) bands (ev): -38.8710 -38.8710 -8.2031 -8.2031 -8.1525 -8.1525 -7.3982 -7.3982 -7.3119 -7.3119 -7.2719 -7.2719 -6.0162 -6.0162 -5.0668 -5.0668 1.3614 1.3614 3.5115 3.5115 4.0244 4.0244 5.5862 5.5862 5.6833 5.6833 5.9295 5.9295 8.6009 8.6009 10.9800 10.9800 11.5794 11.5794 12.7138 12.7138 k = 0.2708-0.4136-0.2530 ( 9989 PWs) bands (ev): -38.8710 -38.8710 -8.2056 -8.2056 -8.1525 -8.1525 -7.4020 -7.4020 -7.3119 -7.3119 -7.2706 -7.2706 -5.9782 -5.9782 -5.0482 -5.0482 1.3904 1.3904 3.4176 3.4176 3.9391 3.9391 5.5518 5.5518 5.6488 5.6488 5.8872 5.8872 8.5609 8.5609 11.0024 11.0024 11.5517 11.5517 12.7487 12.7487 k = 0.2812-0.4295-0.2627 ( 9998 PWs) bands (ev): -38.8710 -38.8710 -8.2082 -8.2082 -8.1526 -8.1526 -7.4057 -7.4057 -7.3119 -7.3119 -7.2693 -7.2693 -5.9393 -5.9393 -5.0305 -5.0305 1.4173 1.4173 3.3299 3.3299 3.8577 3.8577 5.5178 5.5178 5.6132 5.6132 5.8435 5.8435 8.5173 8.5173 11.0176 11.0176 11.5307 11.5307 12.7795 12.7795 k = 0.2917-0.4454-0.2724 ( 9996 PWs) bands (ev): -38.8709 -38.8709 -8.2108 -8.2108 -8.1525 -8.1525 -7.4092 -7.4092 -7.3119 -7.3119 -7.2680 -7.2680 -5.8998 -5.8998 -5.0139 -5.0139 1.4413 1.4413 3.2491 3.2491 3.7809 3.7809 5.4843 5.4843 5.5763 5.5763 5.7990 5.7990 8.4713 8.4713 11.0231 11.0231 11.5197 11.5197 12.8064 12.8064 k = 0.3021-0.4613-0.2821 ( 9990 PWs) bands (ev): -38.8709 -38.8709 -8.2135 -8.2135 -8.1525 -8.1525 -7.4126 -7.4126 -7.3118 -7.3118 -7.2667 -7.2667 -5.8596 -5.8596 -4.9984 -4.9984 1.4618 1.4618 3.1754 3.1754 3.7091 3.7091 5.4508 5.4508 5.5378 5.5378 5.7543 5.7543 8.4238 8.4238 11.0173 11.0173 11.5209 11.5209 12.8294 12.8294 k = 0.3125-0.4772-0.2919 ( 10001 PWs) bands (ev): -38.8709 -38.8709 -8.2161 -8.2161 -8.1524 -8.1524 -7.4159 -7.4159 -7.3117 -7.3117 -7.2654 -7.2654 -5.8189 -5.8189 -4.9843 -4.9843 1.4782 1.4782 3.1091 3.1091 3.6433 3.6433 5.4166 5.4166 5.4977 5.4977 5.7104 5.7104 8.3756 8.3756 11.0009 11.0009 11.5341 11.5341 12.8484 12.8484 k = 0.3229-0.4931-0.3016 ( 10010 PWs) bands (ev): -38.8709 -38.8709 -8.2187 -8.2187 -8.1524 -8.1524 -7.4190 -7.4190 -7.3116 -7.3116 -7.2642 -7.2642 -5.7778 -5.7778 -4.9716 -4.9716 1.4899 1.4899 3.0501 3.0501 3.5843 3.5843 5.3803 5.3803 5.4566 5.4566 5.6683 5.6683 8.3276 8.3276 10.9760 10.9760 11.5573 11.5573 12.8631 12.8631 k = 0.3333-0.5090-0.3113 ( 10012 PWs) bands (ev): -38.8708 -38.8708 -8.2212 -8.2212 -8.1523 -8.1523 -7.4219 -7.4219 -7.3115 -7.3115 -7.2629 -7.2629 -5.7365 -5.7365 -4.9605 -4.9605 1.4966 1.4966 2.9980 2.9980 3.5332 3.5332 5.3392 5.3392 5.4168 5.4168 5.6289 5.6289 8.2803 8.2803 10.9453 10.9453 11.5881 11.5881 12.8721 12.8721 k = 0.3438-0.5249-0.3211 ( 10014 PWs) bands (ev): -38.8708 -38.8708 -8.2237 -8.2237 -8.1522 -8.1522 -7.4247 -7.4247 -7.3114 -7.3114 -7.2617 -7.2617 -5.6951 -5.6951 -4.9511 -4.9511 1.4982 1.4982 2.9520 2.9520 3.4912 3.4912 5.2903 5.2903 5.3808 5.3808 5.5927 5.5927 8.2344 8.2344 10.9114 10.9114 11.6241 11.6241 12.8718 12.8718 k = 0.3542-0.5408-0.3308 ( 10007 PWs) bands (ev): -38.8708 -38.8708 -8.2261 -8.2261 -8.1521 -8.1521 -7.4273 -7.4273 -7.3113 -7.3113 -7.2605 -7.2605 -5.6538 -5.6538 -4.9435 -4.9435 1.4947 1.4947 2.9111 2.9111 3.4594 3.4594 5.2327 5.2327 5.3496 5.3496 5.5598 5.5598 8.1903 8.1903 10.8760 10.8760 11.6635 11.6635 12.8630 12.8630 k = 0.3646-0.5567-0.3405 ( 10008 PWs) bands (ev): -38.8708 -38.8708 -8.2285 -8.2285 -8.1520 -8.1520 -7.4297 -7.4297 -7.3112 -7.3112 -7.2593 -7.2593 -5.6127 -5.6127 -4.9378 -4.9378 1.4865 1.4865 2.8739 2.8739 3.4390 3.4390 5.1678 5.1678 5.3225 5.3225 5.5301 5.5301 8.1484 8.1484 10.8407 10.8407 11.7047 11.7047 12.8512 12.8512 k = 0.3750-0.5726-0.3502 ( 10006 PWs) bands (ev): -38.8708 -38.8708 -8.2307 -8.2307 -8.1520 -8.1520 -7.4319 -7.4319 -7.3111 -7.3111 -7.2582 -7.2582 -5.5719 -5.5719 -4.9340 -4.9340 1.4743 1.4743 2.8395 2.8395 3.4306 3.4306 5.0971 5.0971 5.2984 5.2984 5.5034 5.5034 8.1091 8.1091 10.8062 10.8062 11.7469 11.7469 12.8387 12.8387 k = 0.3854-0.5885-0.3600 ( 10010 PWs) bands (ev): -38.8707 -38.8707 -8.2328 -8.2328 -8.1519 -8.1519 -7.4340 -7.4340 -7.3110 -7.3110 -7.2572 -7.2572 -5.5318 -5.5318 -4.9322 -4.9322 1.4590 1.4590 2.8068 2.8068 3.4345 3.4345 5.0219 5.0219 5.2769 5.2769 5.4794 5.4794 8.0725 8.0725 10.7733 10.7733 11.7892 11.7892 12.8262 12.8262 k = 0.3958-0.6045-0.3697 ( 10008 PWs) bands (ev): -38.8707 -38.8707 -8.2347 -8.2347 -8.1518 -8.1518 -7.4359 -7.4359 -7.3109 -7.3109 -7.2562 -7.2562 -5.4924 -5.4924 -4.9324 -4.9324 1.4414 1.4414 2.7756 2.7756 3.4501 3.4501 4.9432 4.9432 5.2575 5.2575 5.4580 5.4580 8.0388 8.0388 10.7425 10.7425 11.8311 11.8311 12.8137 12.8137 k = 0.4062-0.6204-0.3794 ( 10006 PWs) bands (ev): -38.8707 -38.8707 -8.2365 -8.2365 -8.1517 -8.1517 -7.4375 -7.4375 -7.3108 -7.3108 -7.2553 -7.2553 -5.4541 -5.4541 -4.9345 -4.9345 1.4225 1.4225 2.7458 2.7458 3.4767 3.4767 4.8619 4.8619 5.2400 5.2400 5.4389 5.4389 8.0082 8.0082 10.7140 10.7140 11.8720 11.8720 12.8011 12.8011 k = 0.4167-0.6363-0.3892 ( 10008 PWs) bands (ev): -38.8707 -38.8707 -8.2382 -8.2382 -8.1517 -8.1517 -7.4391 -7.4391 -7.3107 -7.3107 -7.2545 -7.2545 -5.4172 -5.4172 -4.9386 -4.9386 1.4032 1.4032 2.7176 2.7176 3.5130 3.5130 4.7786 4.7786 5.2245 5.2245 5.4219 5.4219 7.9807 7.9807 10.6882 10.6882 11.9114 11.9114 12.7882 12.7882 k = 0.4271-0.6522-0.3989 ( 10010 PWs) bands (ev): -38.8707 -38.8707 -8.2396 -8.2396 -8.1516 -8.1516 -7.4404 -7.4404 -7.3106 -7.3106 -7.2538 -7.2538 -5.3818 -5.3818 -4.9445 -4.9445 1.3843 1.3843 2.6916 2.6916 3.5579 3.5579 4.6940 4.6940 5.2108 5.2108 5.4071 5.4071 7.9565 7.9565 10.6651 10.6651 11.9486 11.9486 12.7751 12.7751 k = 0.4375-0.6681-0.4086 ( 10010 PWs) bands (ev): -38.8707 -38.8707 -8.2409 -8.2409 -8.1516 -8.1516 -7.4415 -7.4415 -7.3105 -7.3105 -7.2531 -7.2531 -5.3485 -5.3485 -4.9518 -4.9518 1.3665 1.3665 2.6680 2.6680 3.6098 3.6098 4.6090 4.6090 5.1990 5.1990 5.3944 5.3944 7.9355 7.9355 10.6449 10.6449 11.9833 11.9833 12.7621 12.7621 k = 0.4479-0.6840-0.4183 ( 10018 PWs) bands (ev): -38.8707 -38.8707 -8.2421 -8.2421 -8.1515 -8.1515 -7.4425 -7.4425 -7.3104 -7.3104 -7.2526 -7.2526 -5.3178 -5.3178 -4.9604 -4.9604 1.3505 1.3505 2.6473 2.6473 3.6674 3.6674 4.5243 4.5243 5.1890 5.1890 5.3836 5.3836 7.9177 7.9177 10.6277 10.6277 12.0146 12.0146 12.7494 12.7494 k = 0.4583-0.6999-0.4281 ( 10025 PWs) bands (ev): -38.8707 -38.8707 -8.2430 -8.2430 -8.1515 -8.1515 -7.4433 -7.4433 -7.3104 -7.3104 -7.2521 -7.2521 -5.2902 -5.2902 -4.9696 -4.9696 1.3368 1.3368 2.6300 2.6300 3.7291 3.7291 4.4410 4.4410 5.1808 5.1808 5.3748 5.3748 7.9031 7.9031 10.6136 10.6136 12.0419 12.0419 12.7376 12.7376 k = 0.4688-0.7158-0.4378 ( 10029 PWs) bands (ev): -38.8707 -38.8707 -8.2437 -8.2437 -8.1515 -8.1515 -7.4439 -7.4439 -7.3103 -7.3103 -7.2517 -7.2517 -5.2668 -5.2668 -4.9786 -4.9786 1.3257 1.3257 2.6162 2.6162 3.7926 3.7926 4.3611 4.3611 5.1744 5.1744 5.3680 5.3680 7.8919 7.8919 10.6025 10.6025 12.0643 12.0643 12.7273 12.7273 k = 0.4792-0.7317-0.4475 ( 10031 PWs) bands (ev): -38.8706 -38.8706 -8.2442 -8.2442 -8.1514 -8.1514 -7.4443 -7.4443 -7.3103 -7.3103 -7.2515 -7.2515 -5.2486 -5.2486 -4.9865 -4.9865 1.3176 1.3176 2.6062 2.6062 3.8541 3.8541 4.2881 4.2881 5.1699 5.1699 5.3631 5.3631 7.8838 7.8838 10.5946 10.5946 12.0811 12.0811 12.7192 12.7192 k = 0.4896-0.7476-0.4573 ( 10035 PWs) bands (ev): -38.8706 -38.8706 -8.2445 -8.2445 -8.1514 -8.1514 -7.4446 -7.4446 -7.3103 -7.3103 -7.2513 -7.2513 -5.2369 -5.2369 -4.9920 -4.9920 1.3126 1.3126 2.6001 2.6001 3.9049 3.9049 4.2305 4.2305 5.1671 5.1671 5.3602 5.3602 7.8790 7.8790 10.5899 10.5899 12.0916 12.0916 12.7141 12.7141 k = 0.5000-0.7635-0.4670 ( 10038 PWs) bands (ev): -38.8706 -38.8706 -8.2446 -8.2446 -8.1514 -8.1514 -7.4447 -7.4447 -7.3103 -7.3103 -7.2513 -7.2513 -5.2328 -5.2328 -4.9940 -4.9940 1.3110 1.3110 2.5981 2.5981 3.9266 3.9266 4.2065 4.2065 5.1662 5.1662 5.3593 5.3593 7.8774 7.8774 10.5883 10.5883 12.0951 12.0951 12.7123 12.7123 k = 0.5000-0.7635-0.4670 ( 10038 PWs) bands (ev): -38.8706 -38.8706 -8.2446 -8.2446 -8.1514 -8.1514 -7.4447 -7.4447 -7.3103 -7.3103 -7.2513 -7.2513 -5.2328 -5.2328 -4.9940 -4.9940 1.3110 1.3110 2.5981 2.5981 3.9266 3.9266 4.2065 4.2065 5.1662 5.1662 5.3593 5.3593 7.8774 7.8774 10.5883 10.5883 12.0951 12.0951 12.7123 12.7123 k = 0.5000-0.7525-0.4850 ( 10034 PWs) bands (ev): -38.8706 -38.8706 -8.2445 -8.2445 -8.1515 -8.1515 -7.4446 -7.4446 -7.3104 -7.3104 -7.2513 -7.2513 -5.2322 -5.2322 -4.9938 -4.9938 1.3115 1.3115 2.5992 2.5992 3.9248 3.9248 4.2062 4.2062 5.1591 5.1591 5.3576 5.3576 7.8849 7.8849 10.5943 10.5943 12.0922 12.0922 12.7113 12.7113 k = 0.5000-0.7415-0.5030 ( 10028 PWs) bands (ev): -38.8706 -38.8706 -8.2443 -8.2443 -8.1517 -8.1517 -7.4444 -7.4444 -7.3108 -7.3108 -7.2516 -7.2516 -5.2303 -5.2303 -4.9933 -4.9933 1.3133 1.3133 2.6028 2.6028 3.9194 3.9194 4.2053 4.2053 5.1382 5.1382 5.3525 5.3525 7.9069 7.9069 10.6122 10.6122 12.0834 12.0834 12.7060 12.7060 k = 0.5000-0.7305-0.5210 ( 10026 PWs) bands (ev): -38.8706 -38.8706 -8.2438 -8.2438 -8.1520 -8.1520 -7.4440 -7.4440 -7.3115 -7.3115 -7.2519 -7.2519 -5.2272 -5.2272 -4.9924 -4.9924 1.3162 1.3162 2.6086 2.6086 3.9103 3.9103 4.2035 4.2035 5.1051 5.1051 5.3442 5.3442 7.9425 7.9425 10.6416 10.6416 12.0688 12.0688 12.6897 12.6897 k = 0.5000-0.7195-0.5390 ( 10026 PWs) bands (ev): -38.8706 -38.8706 -8.2431 -8.2431 -8.1525 -8.1525 -7.4434 -7.4434 -7.3125 -7.3125 -7.2524 -7.2524 -5.2228 -5.2228 -4.9913 -4.9913 1.3202 1.3202 2.6169 2.6169 3.8974 3.8974 4.2004 4.2004 5.0619 5.0619 5.3329 5.3329 7.9896 7.9896 10.6820 10.6820 12.0486 12.0486 12.6531 12.6531 k = 0.5000-0.7085-0.5570 ( 10012 PWs) bands (ev): -38.8706 -38.8706 -8.2423 -8.2423 -8.1532 -8.1532 -7.4427 -7.4427 -7.3137 -7.3137 -7.2530 -7.2530 -5.2173 -5.2173 -4.9898 -4.9898 1.3252 1.3252 2.6274 2.6274 3.8808 3.8808 4.1951 4.1951 5.0113 5.0113 5.3189 5.3189 8.0462 8.0462 10.7326 10.7326 12.0230 12.0230 12.5944 12.5944 k = 0.5000-0.6974-0.5750 ( 10014 PWs) bands (ev): -38.8706 -38.8706 -8.2413 -8.2413 -8.1539 -8.1539 -7.4419 -7.4419 -7.3152 -7.3152 -7.2537 -7.2537 -5.2107 -5.2107 -4.9881 -4.9881 1.3312 1.3312 2.6403 2.6403 3.8603 3.8603 4.1867 4.1867 4.9563 4.9563 5.3029 5.3029 8.1099 8.1099 10.7923 10.7923 11.9923 11.9923 12.5189 12.5189 k = 0.5000-0.6864-0.5930 ( 10008 PWs) bands (ev): -38.8706 -38.8706 -8.2401 -8.2401 -8.1548 -8.1548 -7.4409 -7.4409 -7.3171 -7.3171 -7.2544 -7.2544 -5.2029 -5.2029 -4.9861 -4.9861 1.3381 1.3381 2.6555 2.6555 3.8360 3.8360 4.1739 4.1739 4.9002 4.9002 5.2855 5.2855 8.1782 8.1782 10.8597 10.8597 11.9572 11.9572 12.4330 12.4330 k = 0.5000-0.6754-0.6110 ( 10008 PWs) bands (ev): -38.8706 -38.8706 -8.2388 -8.2388 -8.1558 -8.1558 -7.4397 -7.4397 -7.3191 -7.3191 -7.2552 -7.2552 -5.1942 -5.1942 -4.9838 -4.9838 1.3458 1.3458 2.6730 2.6730 3.8077 3.8077 4.1552 4.1552 4.8462 4.8462 5.2675 5.2675 8.2486 8.2486 10.9333 10.9333 11.9186 11.9186 12.3416 12.3416 k = 0.5000-0.6644-0.6291 ( 10002 PWs) bands (ev): -38.8706 -38.8706 -8.2373 -8.2373 -8.1570 -8.1570 -7.4384 -7.4384 -7.3215 -7.3215 -7.2560 -7.2560 -5.1846 -5.1846 -4.9814 -4.9814 1.3541 1.3541 2.6927 2.6927 3.7755 3.7755 4.1288 4.1288 4.7978 4.7978 5.2495 5.2495 8.3187 8.3187 11.0107 11.0107 11.8781 11.8781 12.2482 12.2482 k = 0.5000-0.6534-0.6471 ( 10006 PWs) bands (ev): -38.8706 -38.8706 -8.2357 -8.2357 -8.1583 -8.1583 -7.4370 -7.4370 -7.3241 -7.3241 -7.2568 -7.2568 -5.1741 -5.1741 -4.9788 -4.9788 1.3629 1.3629 2.7148 2.7148 3.7395 3.7395 4.0935 4.0935 4.7576 4.7576 5.2322 5.2322 8.3864 8.3864 11.0887 11.0887 11.8381 11.8381 12.1558 12.1558 k = 0.5000-0.6424-0.6651 ( 10014 PWs) bands (ev): -38.8706 -38.8706 -8.2339 -8.2339 -8.1597 -8.1597 -7.4354 -7.4354 -7.3270 -7.3270 -7.2575 -7.2575 -5.1629 -5.1629 -4.9760 -4.9760 1.3719 1.3719 2.7390 2.7390 3.7000 3.7000 4.0490 4.0490 4.7273 4.7273 5.2159 5.2159 8.4496 8.4496 11.1623 11.1623 11.8026 11.8026 12.0671 12.0671 k = 0.5000-0.6314-0.6831 ( 10012 PWs) bands (ev): -38.8706 -38.8706 -8.2320 -8.2320 -8.1613 -8.1613 -7.4336 -7.4336 -7.3301 -7.3301 -7.2582 -7.2582 -5.1510 -5.1510 -4.9732 -4.9732 1.3811 1.3811 2.7655 2.7655 3.6570 3.6570 3.9960 3.9960 4.7075 4.7075 5.2011 5.2011 8.5061 8.5061 11.2242 11.2242 11.7774 11.7774 11.9850 11.9850 k = 0.5000-0.6203-0.7011 ( 10012 PWs) bands (ev): -38.8706 -38.8706 -8.2301 -8.2301 -8.1629 -8.1629 -7.4318 -7.4318 -7.3334 -7.3334 -7.2588 -7.2588 -5.1385 -5.1385 -4.9704 -4.9704 1.3901 1.3901 2.7941 2.7941 3.6111 3.6111 3.9363 3.9363 4.6973 4.6973 5.1881 5.1881 8.5544 8.5544 11.2644 11.2644 11.7672 11.7672 11.9159 11.9159 k = 0.5000-0.6093-0.7191 ( 10018 PWs) bands (ev): -38.8706 -38.8706 -8.2280 -8.2280 -8.1647 -8.1647 -7.4298 -7.4298 -7.3369 -7.3369 -7.2594 -7.2594 -5.1256 -5.1256 -4.9676 -4.9676 1.3987 1.3987 2.8249 2.8249 3.5625 3.5625 3.8721 3.8721 4.6956 4.6956 5.1770 5.1770 8.5928 8.5928 11.2754 11.2754 11.7594 11.7594 11.8807 11.8807 k = 0.5000-0.5983-0.7371 ( 10016 PWs) bands (ev): -38.8706 -38.8706 -8.2258 -8.2258 -8.1666 -8.1666 -7.4276 -7.4276 -7.3406 -7.3406 -7.2599 -7.2599 -5.1124 -5.1124 -4.9649 -4.9649 1.4066 1.4066 2.8578 2.8578 3.5117 3.5117 3.8058 3.8058 4.7009 4.7009 5.1679 5.1679 8.6202 8.6202 11.2584 11.2584 11.7245 11.7245 11.9085 11.9085 k = 0.5000-0.5873-0.7551 ( 10010 PWs) bands (ev): -38.8706 -38.8706 -8.2235 -8.2235 -8.1685 -8.1685 -7.4254 -7.4254 -7.3443 -7.3443 -7.2604 -7.2604 -5.0990 -5.0990 -4.9623 -4.9623 1.4135 1.4135 2.8927 2.8927 3.4592 3.4592 3.7394 3.7394 4.7119 4.7119 5.1608 5.1608 8.6357 8.6357 11.2214 11.2214 11.6781 11.6781 11.9761 11.9761 k = 0.5000-0.5763-0.7731 ( 10012 PWs) bands (ev): -38.8706 -38.8706 -8.2212 -8.2212 -8.1706 -8.1706 -7.4230 -7.4230 -7.3481 -7.3481 -7.2608 -7.2608 -5.0855 -5.0855 -4.9600 -4.9600 1.4190 1.4190 2.9296 2.9296 3.4056 3.4056 3.6749 3.6749 4.7277 4.7277 5.1555 5.1555 8.6388 8.6388 11.1721 11.1721 11.6354 11.6354 12.0604 12.0604 k = 0.5000-0.5653-0.7911 ( 10020 PWs) bands (ev): -38.8706 -38.8706 -8.2189 -8.2189 -8.1727 -8.1727 -7.4206 -7.4206 -7.3520 -7.3520 -7.2611 -7.2611 -5.0720 -5.0720 -4.9579 -4.9579 1.4228 1.4228 2.9684 2.9684 3.3513 3.3513 3.6138 3.6138 4.7473 4.7473 5.1519 5.1519 8.6295 8.6295 11.1156 11.1156 11.6006 11.6006 12.1519 12.1519 k = 0.5000-0.5543-0.8091 ( 10020 PWs) bands (ev): -38.8706 -38.8706 -8.2165 -8.2165 -8.1750 -8.1750 -7.4181 -7.4181 -7.3559 -7.3559 -7.2613 -7.2613 -5.0587 -5.0587 -4.9562 -4.9562 1.4246 1.4246 3.0089 3.0089 3.2970 3.2970 3.5574 3.5574 4.7702 4.7702 5.1499 5.1499 8.6083 8.6083 11.0552 11.0552 11.5747 11.5747 12.2460 12.2460 k = 0.5000-0.5433-0.8271 ( 10012 PWs) bands (ev): -38.8706 -38.8706 -8.2140 -8.2140 -8.1772 -8.1772 -7.4155 -7.4155 -7.3597 -7.3597 -7.2616 -7.2616 -5.0457 -5.0457 -4.9550 -4.9550 1.4241 1.4241 3.0507 3.0507 3.2434 3.2434 3.5070 3.5070 4.7957 4.7957 5.1491 5.1491 8.5759 8.5759 10.9928 10.9928 11.5575 11.5575 12.3398 12.3398 k = 0.5000-0.5322-0.8451 ( 10008 PWs) bands (ev): -38.8705 -38.8705 -8.2116 -8.2116 -8.1795 -8.1795 -7.4129 -7.4129 -7.3635 -7.3635 -7.2617 -7.2617 -5.0331 -5.0331 -4.9543 -4.9543 1.4211 1.4211 3.0922 3.0922 3.1924 3.1924 3.4634 3.4634 4.8235 4.8235 5.1494 5.1494 8.5334 8.5334 10.9297 10.9297 11.5485 11.5485 12.4318 12.4318 k = 0.5000-0.5212-0.8631 ( 10008 PWs) bands (ev): -38.8705 -38.8705 -8.2091 -8.2091 -8.1819 -8.1819 -7.4103 -7.4103 -7.3671 -7.3671 -7.2618 -7.2618 -5.0210 -5.0210 -4.9542 -4.9542 1.4154 1.4154 3.1148 3.1148 3.1631 3.1631 3.4275 3.4275 4.8532 4.8532 5.1504 5.1504 8.4821 8.4821 10.8671 10.8671 11.5468 11.5468 12.5208 12.5208 k = 0.5000-0.5102-0.8811 ( 10016 PWs) bands (ev): -38.8705 -38.8705 -8.2067 -8.2067 -8.1843 -8.1843 -7.4077 -7.4077 -7.3705 -7.3705 -7.2619 -7.2619 -5.0097 -5.0097 -4.9548 -4.9548 1.4069 1.4069 3.0778 3.0778 3.1960 3.1960 3.4001 3.4001 4.8845 4.8845 5.1520 5.1520 8.4235 8.4235 10.8057 10.8057 11.5514 11.5514 12.6061 12.6061 k = 0.5000-0.4992-0.8992 ( 10020 PWs) bands (ev): -38.8705 -38.8705 -8.2043 -8.2043 -8.1866 -8.1866 -7.4052 -7.4052 -7.3737 -7.3737 -7.2620 -7.2620 -4.9991 -4.9991 -4.9561 -4.9561 1.3957 1.3957 3.0310 3.0310 3.2408 3.2408 3.3826 3.3826 4.9172 4.9172 5.1540 5.1540 8.3589 8.3589 10.7461 10.7461 11.5611 11.5611 12.6870 12.6870 k = 0.5000-0.4882-0.9172 ( 10028 PWs) bands (ev): -38.8705 -38.8705 -8.2020 -8.2020 -8.1889 -8.1889 -7.4030 -7.4030 -7.3764 -7.3764 -7.2620 -7.2620 -4.9895 -4.9895 -4.9584 -4.9584 1.3820 1.3820 2.9853 2.9853 3.2843 3.2843 3.3777 3.3777 4.9508 4.9508 5.1560 5.1560 8.2898 8.2898 10.6891 10.6891 11.5750 11.5750 12.7632 12.7632 k = 0.5000-0.4772-0.9352 ( 10028 PWs) bands (ev): -38.8705 -38.8705 -8.1998 -8.1998 -8.1911 -8.1911 -7.4013 -7.4013 -7.3785 -7.3785 -7.2620 -7.2620 -4.9810 -4.9810 -4.9615 -4.9615 1.3660 1.3660 2.9420 2.9420 3.3178 3.3178 3.3930 3.3930 4.9852 4.9852 5.1579 5.1579 8.2175 8.2175 10.6350 10.6350 11.5920 11.5920 12.8344 12.8344 k = 0.5000-0.4662-0.9532 ( 10034 PWs) bands (ev): -38.8705 -38.8705 -8.1981 -8.1981 -8.1928 -8.1928 -7.4003 -7.4003 -7.3797 -7.3797 -7.2620 -7.2620 -4.9739 -4.9739 -4.9654 -4.9654 1.3481 1.3481 2.9017 2.9017 3.3380 3.3380 3.4313 3.4313 5.0199 5.0199 5.1594 5.1594 8.1433 8.1433 10.5844 10.5844 11.6114 11.6114 12.9001 12.9001 k = 0.5000-0.4551-0.9712 ( 10028 PWs) bands (ev): -38.8705 -38.8705 -8.1979 -8.1979 -8.1930 -8.1930 -7.4002 -7.4002 -7.3797 -7.3797 -7.2620 -7.2620 -4.9723 -4.9723 -4.9662 -4.9662 1.3288 1.3288 2.8647 2.8647 3.3553 3.3553 3.4817 3.4817 5.0544 5.0544 5.1607 5.1607 8.0684 8.0684 10.5377 10.5377 11.6324 11.6324 12.9601 12.9601 k = 0.5000-0.4441-0.9892 ( 10038 PWs) bands (ev): -38.8705 -38.8705 -8.1994 -8.1994 -8.1915 -8.1915 -7.4011 -7.4011 -7.3787 -7.3787 -7.2620 -7.2620 -4.9782 -4.9782 -4.9620 -4.9620 1.3087 1.3087 2.8315 2.8315 3.3762 3.3762 3.5373 3.5373 5.0881 5.0881 5.1621 5.1621 7.9937 7.9937 10.4951 10.4951 11.6543 11.6543 13.0136 13.0136 k = 0.5000-0.4331-1.0072 ( 10046 PWs) bands (ev): -38.8705 -38.8705 -8.2013 -8.2013 -8.1895 -8.1895 -7.4026 -7.4026 -7.3769 -7.3769 -7.2620 -7.2620 -4.9859 -4.9859 -4.9587 -4.9587 1.2882 1.2882 2.8022 2.8022 3.4025 3.4025 3.5955 3.5955 5.1183 5.1183 5.1654 5.1654 7.9204 7.9204 10.4570 10.4570 11.6765 11.6765 13.0603 13.0603 k = 0.5000-0.4221-1.0252 ( 10046 PWs) bands (ev): -38.8706 -38.8706 -8.2033 -8.2033 -8.1875 -8.1875 -7.4044 -7.4044 -7.3745 -7.3745 -7.2620 -7.2620 -4.9949 -4.9949 -4.9569 -4.9569 1.2679 1.2679 2.7771 2.7771 3.4344 3.4344 3.6558 3.6558 5.1370 5.1370 5.1782 5.1782 7.8494 7.8494 10.4238 10.4238 11.6986 11.6986 13.0993 13.0993 k = 0.8130-0.3287-0.8428 ( 10046 PWs) bands (ev): -38.8706 -38.8706 -8.2033 -8.2033 -8.1875 -8.1875 -7.4044 -7.4044 -7.3745 -7.3745 -7.2620 -7.2620 -4.9949 -4.9949 -4.9569 -4.9569 1.2679 1.2679 2.7771 2.7771 3.4344 3.4344 3.6558 3.6558 5.1370 5.1370 5.1782 5.1782 7.8494 7.8494 10.4238 10.4238 11.6986 11.6986 13.0993 13.0993 k = 0.8068-0.3194-0.8244 ( 10034 PWs) bands (ev): -38.8706 -38.8706 -8.2052 -8.2052 -8.1854 -8.1854 -7.4064 -7.4064 -7.3718 -7.3718 -7.2620 -7.2620 -5.0056 -5.0056 -4.9567 -4.9567 1.2481 1.2481 2.7560 2.7560 3.4724 3.4724 3.7187 3.7187 5.1405 5.1405 5.2045 5.2045 7.7805 7.7805 10.3951 10.3951 11.7205 11.7205 13.1305 13.1305 k = 0.8007-0.3100-0.8061 ( 10018 PWs) bands (ev): -38.8706 -38.8706 -8.2071 -8.2071 -8.1834 -8.1834 -7.4084 -7.4084 -7.3689 -7.3689 -7.2620 -7.2620 -5.0177 -5.0177 -4.9582 -4.9582 1.2295 1.2295 2.7397 2.7397 3.5156 3.5156 3.7830 3.7830 5.1371 5.1371 5.2346 5.2346 7.7158 7.7158 10.3718 10.3718 11.7415 11.7415 13.1522 13.1522 k = 0.7945-0.3006-0.7878 ( 10020 PWs) bands (ev): -38.8706 -38.8706 -8.2088 -8.2088 -8.1814 -8.1814 -7.4103 -7.4103 -7.3659 -7.3659 -7.2621 -7.2621 -5.0313 -5.0313 -4.9615 -4.9615 1.2127 1.2127 2.7281 2.7281 3.5636 3.5636 3.8484 3.8484 5.1306 5.1306 5.2643 5.2643 7.6561 7.6561 10.3541 10.3541 11.7612 11.7612 13.1640 13.1640 k = 0.7884-0.2913-0.7695 ( 10016 PWs) bands (ev): -38.8706 -38.8706 -8.2104 -8.2104 -8.1795 -8.1795 -7.4121 -7.4121 -7.3629 -7.3629 -7.2622 -7.2622 -5.0464 -5.0464 -4.9666 -4.9666 1.1980 1.1980 2.7216 2.7216 3.6158 3.6158 3.9149 3.9149 5.1218 5.1218 5.2925 5.2925 7.6022 7.6022 10.3421 10.3421 11.7794 11.7794 13.1655 13.1655 k = 0.7823-0.2819-0.7512 ( 10012 PWs) bands (ev): -38.8706 -38.8706 -8.2119 -8.2119 -8.1777 -8.1777 -7.4137 -7.4137 -7.3599 -7.3599 -7.2623 -7.2623 -5.0631 -5.0631 -4.9735 -4.9735 1.1858 1.1858 2.7200 2.7200 3.6718 3.6718 3.9822 3.9822 5.1111 5.1111 5.3184 5.3184 7.5549 7.5549 10.3360 10.3360 11.7959 11.7959 13.1568 13.1568 k = 0.7761-0.2725-0.7329 ( 10004 PWs) bands (ev): -38.8706 -38.8706 -8.2132 -8.2132 -8.1760 -8.1760 -7.4152 -7.4152 -7.3569 -7.3569 -7.2625 -7.2625 -5.0812 -5.0812 -4.9823 -4.9823 1.1764 1.1764 2.7236 2.7236 3.7311 3.7311 4.0502 4.0502 5.0985 5.0985 5.3417 5.3417 7.5149 7.5149 10.3357 10.3357 11.8106 11.8106 13.1387 13.1387 k = 0.7700-0.2632-0.7146 ( 10002 PWs) bands (ev): -38.8706 -38.8706 -8.2143 -8.2143 -8.1743 -8.1743 -7.4165 -7.4165 -7.3539 -7.3539 -7.2627 -7.2627 -5.1009 -5.1009 -4.9929 -4.9929 1.1700 1.1700 2.7324 2.7324 3.7932 3.7932 4.1187 4.1187 5.0841 5.0841 5.3621 5.3621 7.4827 7.4827 10.3413 10.3413 11.8234 11.8234 13.1122 13.1122 k = 0.7639-0.2538-0.6963 ( 9998 PWs) bands (ev): -38.8706 -38.8706 -8.2152 -8.2152 -8.1727 -8.1727 -7.4176 -7.4176 -7.3510 -7.3510 -7.2629 -7.2629 -5.1221 -5.1221 -5.0054 -5.0054 1.1668 1.1668 2.7463 2.7463 3.8576 3.8576 4.1874 4.1874 5.0683 5.0683 5.3796 5.3796 7.4587 7.4587 10.3528 10.3528 11.8344 11.8344 13.0785 13.0785 k = 0.7577-0.2444-0.6779 ( 9994 PWs) bands (ev): -38.8706 -38.8706 -8.2160 -8.2160 -8.1712 -8.1712 -7.4184 -7.4184 -7.3482 -7.3482 -7.2632 -7.2632 -5.1446 -5.1446 -5.0197 -5.0197 1.1668 1.1668 2.7653 2.7653 3.9239 3.9239 4.2561 4.2561 5.0511 5.0511 5.3941 5.3941 7.4434 7.4434 10.3702 10.3702 11.8435 11.8435 13.0391 13.0391 k = 0.7516-0.2350-0.6596 ( 9998 PWs) bands (ev): -38.8706 -38.8706 -8.2165 -8.2165 -8.1698 -8.1698 -7.4191 -7.4191 -7.3455 -7.3455 -7.2636 -7.2636 -5.1686 -5.1686 -5.0357 -5.0357 1.1701 1.1701 2.7895 2.7895 3.9914 3.9914 4.3244 4.3244 5.0330 5.0330 5.4060 5.4060 7.4368 7.4368 10.3932 10.3932 11.8508 11.8508 12.9954 12.9954 k = 0.7455-0.2257-0.6413 ( 10008 PWs) bands (ev): -38.8706 -38.8706 -8.2169 -8.2169 -8.1684 -8.1684 -7.4196 -7.4196 -7.3428 -7.3428 -7.2640 -7.2640 -5.1939 -5.1939 -5.0535 -5.0535 1.1767 1.1767 2.8188 2.8188 4.0595 4.0595 4.3918 4.3918 5.0146 5.0146 5.4156 5.4156 7.4390 7.4390 10.4219 10.4219 11.8566 11.8566 12.9485 12.9485 k = 0.7393-0.2163-0.6230 ( 10004 PWs) bands (ev): -38.8707 -38.8707 -8.2171 -8.2171 -8.1671 -8.1671 -7.4198 -7.4198 -7.3402 -7.3402 -7.2645 -7.2645 -5.2203 -5.2203 -5.0729 -5.0729 1.1867 1.1867 2.8530 2.8530 4.1278 4.1278 4.4575 4.4575 4.9966 4.9966 5.4237 5.4237 7.4499 7.4499 10.4560 10.4560 11.8609 11.8609 12.8995 12.8995 k = 0.7332-0.2069-0.6047 ( 10008 PWs) bands (ev): -38.8707 -38.8707 -8.2171 -8.2171 -8.1659 -8.1659 -7.4199 -7.4199 -7.3378 -7.3378 -7.2650 -7.2650 -5.2480 -5.2480 -5.0939 -5.0939 1.1997 1.1997 2.8921 2.8921 4.1954 4.1954 4.5202 4.5202 4.9804 4.9804 5.4310 5.4310 7.4690 7.4690 10.4954 10.4954 11.8641 11.8641 12.8493 12.8493 k = 0.7270-0.1976-0.5864 ( 10008 PWs) bands (ev): -38.8707 -38.8707 -8.2168 -8.2168 -8.1648 -8.1648 -7.4197 -7.4197 -7.3354 -7.3354 -7.2655 -7.2655 -5.2766 -5.2766 -5.1165 -5.1165 1.2159 1.2159 2.9359 2.9359 4.2616 4.2616 4.5779 4.5779 4.9681 4.9681 5.4385 5.4385 7.4961 7.4961 10.5398 10.5398 11.8662 11.8662 12.7984 12.7984 k = 0.7209-0.1882-0.5681 ( 10006 PWs) bands (ev): -38.8707 -38.8707 -8.2164 -8.2164 -8.1637 -8.1637 -7.4193 -7.4193 -7.3332 -7.3332 -7.2661 -7.2661 -5.3062 -5.3062 -5.1404 -5.1404 1.2349 1.2349 2.9843 2.9843 4.3256 4.3256 4.6273 4.6273 4.9632 4.9632 5.4473 5.4473 7.5307 7.5307 10.5890 10.5890 11.8677 11.8677 12.7475 12.7475 k = 0.7148-0.1788-0.5497 ( 10002 PWs) bands (ev): -38.8707 -38.8707 -8.2158 -8.2158 -8.1627 -8.1627 -7.4186 -7.4186 -7.3311 -7.3311 -7.2668 -7.2668 -5.3366 -5.3366 -5.1657 -5.1657 1.2567 1.2567 3.0371 3.0371 4.3867 4.3867 4.6639 4.6639 4.9704 4.9704 5.4586 5.4586 7.5723 7.5723 10.6427 10.6427 11.8687 11.8687 12.6967 12.6967 k = 0.7086-0.1694-0.5314 ( 9996 PWs) bands (ev): -38.8708 -38.8708 -8.2151 -8.2151 -8.1618 -8.1618 -7.4177 -7.4177 -7.3291 -7.3291 -7.2675 -7.2675 -5.3677 -5.3677 -5.1921 -5.1921 1.2809 1.2809 3.0940 3.0940 4.4438 4.4438 4.6842 4.6842 4.9936 4.9936 5.4734 5.4734 7.6204 7.6204 10.7005 10.7005 11.8695 11.8695 12.6462 12.6462 k = 0.7025-0.1601-0.5131 ( 9994 PWs) bands (ev): -38.8708 -38.8708 -8.2141 -8.2141 -8.1609 -8.1609 -7.4166 -7.4166 -7.3272 -7.3272 -7.2682 -7.2682 -5.3994 -5.3994 -5.2197 -5.2197 1.3073 1.3073 3.1548 3.1548 4.4962 4.4962 4.6890 4.6890 5.0321 5.0321 5.4927 5.4927 7.6744 7.6744 10.7622 10.7622 11.8703 11.8703 12.5960 12.5960 k = 0.6964-0.1507-0.4948 ( 10002 PWs) bands (ev): -38.8708 -38.8708 -8.2130 -8.2130 -8.1601 -8.1601 -7.4153 -7.4153 -7.3255 -7.3255 -7.2690 -7.2690 -5.4315 -5.4315 -5.2483 -5.2483 1.3356 1.3356 3.2192 3.2192 4.5427 4.5427 4.6836 4.6836 5.0819 5.0819 5.5173 5.5173 7.7340 7.7340 10.8274 10.8274 11.8713 11.8713 12.5459 12.5459 k = 0.6902-0.1413-0.4765 ( 9996 PWs) bands (ev): -38.8708 -38.8708 -8.2118 -8.2118 -8.1593 -8.1593 -7.4138 -7.4138 -7.3238 -7.3238 -7.2698 -7.2698 -5.4640 -5.4640 -5.2777 -5.2777 1.3656 1.3656 3.2867 3.2867 4.5810 4.5810 4.6749 4.6749 5.1385 5.1385 5.5477 5.5477 7.7986 7.7986 10.8955 10.8955 11.8727 11.8727 12.4957 12.4957 k = 0.6841-0.1320-0.4582 ( 9998 PWs) bands (ev): -38.8709 -38.8709 -8.2104 -8.2104 -8.1586 -8.1586 -7.4120 -7.4120 -7.3223 -7.3223 -7.2706 -7.2706 -5.4967 -5.4967 -5.3079 -5.3079 1.3969 1.3969 3.3568 3.3568 4.6040 4.6040 4.6736 4.6736 5.1987 5.1987 5.5837 5.5837 7.8679 7.8679 10.9662 10.9662 11.8746 11.8746 12.4450 12.4450 k = 0.6780-0.1226-0.4399 ( 9996 PWs) bands (ev): -38.8709 -38.8709 -8.2088 -8.2088 -8.1580 -8.1580 -7.4100 -7.4100 -7.3210 -7.3210 -7.2714 -7.2714 -5.5294 -5.5294 -5.3388 -5.3388 1.4292 1.4292 3.4290 3.4290 4.6043 4.6043 4.6901 4.6901 5.2607 5.2607 5.6252 5.6252 7.9415 7.9415 11.0389 11.0389 11.8770 11.8770 12.3932 12.3932 k = 0.6718-0.1132-0.4216 ( 9994 PWs) bands (ev): -38.8709 -38.8709 -8.2072 -8.2072 -8.1573 -8.1573 -7.4077 -7.4077 -7.3197 -7.3197 -7.2723 -7.2723 -5.5621 -5.5621 -5.3701 -5.3701 1.4621 1.4621 3.5024 3.5024 4.5927 4.5927 4.7162 4.7162 5.3234 5.3234 5.6715 5.6715 8.0190 8.0190 11.1130 11.1130 11.8799 11.8799 12.3398 12.3398 k = 0.6657-0.1039-0.4032 ( 9998 PWs) bands (ev): -38.8709 -38.8709 -8.2055 -8.2055 -8.1567 -8.1567 -7.4053 -7.4053 -7.3186 -7.3186 -7.2731 -7.2731 -5.5947 -5.5947 -5.4019 -5.4019 1.4953 1.4953 3.5759 3.5759 4.5796 4.5796 4.7442 4.7442 5.3859 5.3859 5.7217 5.7217 8.1001 8.1001 11.1877 11.1877 11.8833 11.8833 12.2846 12.2846 k = 0.6595-0.0945-0.3849 ( 9996 PWs) bands (ev): -38.8710 -38.8710 -8.2037 -8.2037 -8.1562 -8.1562 -7.4026 -7.4026 -7.3175 -7.3175 -7.2740 -7.2740 -5.6270 -5.6270 -5.4339 -5.4339 1.5286 1.5286 3.6481 3.6481 4.5691 4.5691 4.7726 4.7726 5.4477 5.4477 5.7748 5.7748 8.1846 8.1846 11.2623 11.2623 11.8870 11.8870 12.2271 12.2271 k = 0.6534-0.0851-0.3666 ( 9996 PWs) bands (ev): -38.8710 -38.8710 -8.2019 -8.2019 -8.1556 -8.1556 -7.3998 -7.3998 -7.3166 -7.3166 -7.2748 -7.2748 -5.6589 -5.6589 -5.4661 -5.4661 1.5615 1.5615 3.7172 3.7172 4.5640 4.5640 4.8017 4.8017 5.5085 5.5085 5.8300 5.8300 8.2720 8.2720 11.3355 11.3355 11.8909 11.8909 12.1676 12.1676 k = 0.6473-0.0757-0.3483 ( 10002 PWs) bands (ev): -38.8710 -38.8710 -8.2000 -8.2000 -8.1551 -8.1551 -7.3967 -7.3967 -7.3158 -7.3158 -7.2756 -7.2756 -5.6903 -5.6903 -5.4984 -5.4984 1.5937 1.5937 3.7810 3.7810 4.5669 4.5669 4.8320 4.8320 5.5679 5.5679 5.8862 5.8862 8.3621 8.3621 11.4059 11.4059 11.8947 11.8947 12.1066 12.1066 k = 0.6411-0.0664-0.3300 ( 10000 PWs) bands (ev): -38.8711 -38.8711 -8.1981 -8.1981 -8.1546 -8.1546 -7.3935 -7.3935 -7.3150 -7.3150 -7.2764 -7.2764 -5.7211 -5.7211 -5.5305 -5.5305 1.6250 1.6250 3.8368 3.8368 4.5806 4.5806 4.8643 4.8643 5.6259 5.6259 5.9427 5.9427 8.4545 8.4545 11.4714 11.4714 11.8980 11.8980 12.0456 12.0456 k = 0.6350-0.0570-0.3117 ( 10000 PWs) bands (ev): -38.8711 -38.8711 -8.1962 -8.1962 -8.1540 -8.1540 -7.3902 -7.3902 -7.3143 -7.3143 -7.2772 -7.2772 -5.7513 -5.7513 -5.5625 -5.5625 1.6551 1.6551 3.8822 3.8822 4.6074 4.6074 4.8991 4.8991 5.6821 5.6821 5.9986 5.9986 8.5486 8.5486 11.5280 11.5280 11.8998 11.8998 11.9884 11.9884 k = 0.6289-0.0476-0.2934 ( 9998 PWs) bands (ev): -38.8711 -38.8711 -8.1944 -8.1944 -8.1535 -8.1535 -7.3867 -7.3867 -7.3137 -7.3137 -7.2779 -7.2779 -5.7806 -5.7806 -5.5941 -5.5941 1.6838 1.6838 3.9157 3.9157 4.6488 4.6488 4.9370 4.9370 5.7365 5.7365 6.0534 6.0534 8.6441 8.6441 11.5689 11.5689 11.8946 11.8946 11.9465 11.9465 k = 0.6227-0.0383-0.2750 ( 10002 PWs) bands (ev): -38.8711 -38.8711 -8.1925 -8.1925 -8.1530 -8.1530 -7.3831 -7.3831 -7.3130 -7.3130 -7.2786 -7.2786 -5.8091 -5.8091 -5.6253 -5.6253 1.7109 1.7109 3.9373 3.9373 4.7045 4.7045 4.9782 4.9782 5.7889 5.7889 6.1064 6.1064 8.7403 8.7403 11.5832 11.5832 11.8738 11.8738 11.9386 11.9386 k = 0.6166-0.0289-0.2567 ( 9996 PWs) bands (ev): -38.8712 -38.8712 -8.1908 -8.1908 -8.1524 -8.1524 -7.3794 -7.3794 -7.3124 -7.3124 -7.2793 -7.2793 -5.8367 -5.8367 -5.6559 -5.6559 1.7362 1.7362 3.9482 3.9482 4.7731 4.7731 5.0229 5.0229 5.8395 5.8395 6.1572 6.1572 8.8364 8.8364 11.5624 11.5624 11.8558 11.8558 11.9542 11.9542 k = 0.6105-0.0195-0.2384 ( 10002 PWs) bands (ev): -38.8712 -38.8712 -8.1892 -8.1892 -8.1518 -8.1518 -7.3758 -7.3758 -7.3118 -7.3118 -7.2799 -7.2799 -5.8632 -5.8632 -5.6859 -5.6859 1.7597 1.7597 3.9507 3.9507 4.8520 4.8520 5.0713 5.0713 5.8880 5.8880 6.2055 6.2055 8.9317 8.9317 11.5114 11.5114 11.8451 11.8451 11.9838 11.9838 k = 0.6043-0.0102-0.2201 ( 9996 PWs) bands (ev): -38.8712 -38.8712 -8.1876 -8.1876 -8.1511 -8.1511 -7.3721 -7.3721 -7.3111 -7.3111 -7.2805 -7.2805 -5.8886 -5.8886 -5.7152 -5.7152 1.7813 1.7813 3.9470 3.9470 4.9387 4.9387 5.1234 5.1234 5.9346 5.9346 6.2508 6.2508 9.0252 9.0252 11.4418 11.4418 11.8351 11.8351 12.0223 12.0223 k = 0.5982-0.0008-0.2018 ( 9992 PWs) bands (ev): -38.8712 -38.8712 -8.1862 -8.1862 -8.1505 -8.1505 -7.3685 -7.3685 -7.3103 -7.3103 -7.2810 -7.2810 -5.9129 -5.9129 -5.7435 -5.7435 1.8010 1.8010 3.9389 3.9389 5.0306 5.0306 5.1791 5.1791 5.9792 5.9792 6.2931 6.2931 9.1155 9.1155 11.3619 11.3619 11.8235 11.8235 12.0650 12.0650 k = 0.5920 0.0086-0.1835 ( 9998 PWs) bands (ev): -38.8713 -38.8713 -8.1849 -8.1849 -8.1497 -8.1497 -7.3651 -7.3651 -7.3094 -7.3094 -7.2815 -7.2815 -5.9359 -5.9359 -5.7709 -5.7709 1.8188 1.8188 3.9278 3.9278 5.1255 5.1255 5.2384 5.2384 6.0220 6.0220 6.3322 6.3322 9.2015 9.2015 11.2756 11.2756 11.8110 11.8110 12.1082 12.1082 k = 0.5859 0.0180-0.1652 ( 9994 PWs) bands (ev): -38.8713 -38.8713 -8.1837 -8.1837 -8.1490 -8.1490 -7.3618 -7.3618 -7.3083 -7.3083 -7.2820 -7.2820 -5.9577 -5.9577 -5.7971 -5.7971 1.8347 1.8347 3.9150 3.9150 5.2208 5.2208 5.3019 5.3019 6.0630 6.0630 6.3678 6.3678 9.2817 9.2817 11.1855 11.1855 11.7992 11.7992 12.1499 12.1499 k = 0.5798 0.0273-0.1469 ( 9992 PWs) bands (ev): -38.8713 -38.8713 -8.1827 -8.1827 -8.1482 -8.1482 -7.3587 -7.3587 -7.3071 -7.3071 -7.2824 -7.2824 -5.9782 -5.9782 -5.8221 -5.8221 1.8489 1.8489 3.9013 3.9013 5.3127 5.3127 5.3715 5.3715 6.1023 6.1023 6.4001 6.4001 9.3546 9.3546 11.0928 11.0928 11.7904 11.7904 12.1889 12.1889 k = 0.5736 0.0367-0.1285 ( 9994 PWs) bands (ev): -38.8713 -38.8713 -8.1818 -8.1818 -8.1474 -8.1474 -7.3560 -7.3560 -7.3056 -7.3056 -7.2828 -7.2828 -5.9973 -5.9973 -5.8458 -5.8458 1.8613 1.8613 3.8871 3.8871 5.3953 5.3953 5.4507 5.4507 6.1401 6.1401 6.4290 6.4290 9.4188 9.4188 10.9989 10.9989 11.7869 11.7869 12.2246 12.2246 k = 0.5675 0.0461-0.1102 ( 9992 PWs) bands (ev): -38.8713 -38.8713 -8.1810 -8.1810 -8.1466 -8.1466 -7.3535 -7.3535 -7.3040 -7.3040 -7.2832 -7.2832 -6.0150 -6.0150 -5.8681 -5.8681 1.8722 1.8722 3.8731 3.8731 5.4680 5.4680 5.5383 5.5383 6.1764 6.1764 6.4545 6.4545 9.4730 9.4730 10.9047 10.9047 11.7907 11.7907 12.2563 12.2563 k = 0.5614 0.0554-0.0919 ( 9986 PWs) bands (ev): -38.8714 -38.8714 -8.1803 -8.1803 -8.1458 -8.1458 -7.3514 -7.3514 -7.3022 -7.3022 -7.2835 -7.2835 -6.0313 -6.0313 -5.8889 -5.8889 1.8816 1.8816 3.8596 3.8596 5.5353 5.5353 5.6278 5.6278 6.2112 6.2112 6.4771 6.4771 9.5165 9.5165 10.8114 10.8114 11.8036 11.8036 12.2842 12.2842 k = 0.5552 0.0648-0.0736 ( 9994 PWs) bands (ev): -38.8714 -38.8714 -8.1797 -8.1797 -8.1450 -8.1450 -7.3497 -7.3497 -7.3002 -7.3002 -7.2838 -7.2838 -6.0461 -6.0461 -5.9080 -5.9080 1.8896 1.8896 3.8468 3.8468 5.5991 5.5991 5.7148 5.7148 6.2443 6.2443 6.4968 6.4968 9.5491 9.5491 10.7203 10.7203 11.8262 11.8262 12.3083 12.3083 k = 0.5491 0.0742-0.0553 ( 10000 PWs) bands (ev): -38.8714 -38.8714 -8.1793 -8.1793 -8.1443 -8.1443 -7.3482 -7.3482 -7.2982 -7.2982 -7.2840 -7.2840 -6.0594 -6.0594 -5.9254 -5.9254 1.8964 1.8964 3.8349 3.8349 5.6594 5.6594 5.7974 5.7974 6.2752 6.2752 6.5144 6.5144 9.5712 9.5712 10.6326 10.6326 11.8587 11.8587 12.3289 12.3289 k = 0.5430 0.0836-0.0370 ( 9996 PWs) bands (ev): -38.8714 -38.8714 -8.1789 -8.1789 -8.1436 -8.1436 -7.3470 -7.3470 -7.2962 -7.2962 -7.2843 -7.2843 -6.0712 -6.0712 -5.9410 -5.9410 1.9021 1.9021 3.8241 3.8241 5.7153 5.7153 5.8744 5.8744 6.3029 6.3029 6.5306 6.5306 9.5840 9.5840 10.5498 10.5498 11.8999 11.8999 12.3470 12.3470 k = 0.5368 0.0929-0.0187 ( 10002 PWs) bands (ev): -38.8714 -38.8714 -8.1786 -8.1786 -8.1430 -8.1430 -7.3461 -7.3461 -7.2943 -7.2943 -7.2845 -7.2845 -6.0814 -6.0814 -5.9547 -5.9547 1.9068 1.9068 3.8145 3.8145 5.7659 5.7659 5.9450 5.9450 6.3259 6.3259 6.5463 6.5463 9.5892 9.5892 10.4733 10.4733 11.9477 11.9477 12.3635 12.3635 k = 0.5307 0.1023-0.0003 ( 9996 PWs) bands (ev): -38.8714 -38.8714 -8.1783 -8.1783 -8.1424 -8.1424 -7.3453 -7.3453 -7.2925 -7.2925 -7.2846 -7.2846 -6.0901 -6.0901 -5.9665 -5.9665 1.9106 1.9106 3.8062 3.8062 5.8100 5.8100 6.0089 6.0089 6.3426 6.3426 6.5623 6.5623 9.5889 9.5889 10.4049 10.4049 11.9989 11.9989 12.3799 12.3799 k = 0.5245 0.1117 0.0180 ( 10006 PWs) bands (ev): -38.8714 -38.8714 -8.1782 -8.1782 -8.1420 -8.1420 -7.3448 -7.3448 -7.2910 -7.2910 -7.2847 -7.2847 -6.0973 -6.0973 -5.9762 -5.9762 1.9136 1.9136 3.7994 3.7994 5.8468 5.8468 6.0657 6.0657 6.3518 6.3518 6.5785 6.5785 9.5851 9.5851 10.3460 10.3460 12.0497 12.0497 12.3983 12.3983 k = 0.5184 0.1210 0.0363 ( 10000 PWs) bands (ev): -38.8714 -38.8714 -8.1780 -8.1780 -8.1416 -8.1416 -7.3444 -7.3444 -7.2897 -7.2897 -7.2848 -7.2848 -6.1029 -6.1029 -5.9838 -5.9838 1.9159 1.9159 3.7940 3.7940 5.8756 5.8756 6.1148 6.1148 6.3537 6.3537 6.5940 6.5940 9.5797 9.5797 10.2984 10.2984 12.0952 12.0952 12.4209 12.4209 k = 0.5123 0.1304 0.0546 ( 10008 PWs) bands (ev): -38.8714 -38.8714 -8.1779 -8.1779 -8.1414 -8.1414 -7.3441 -7.3441 -7.2888 -7.2888 -7.2848 -7.2848 -6.1068 -6.1068 -5.9893 -5.9893 1.9175 1.9175 3.7901 3.7901 5.8963 5.8963 6.1547 6.1547 6.3497 6.3497 6.6070 6.6070 9.5746 9.5746 10.2632 10.2632 12.1308 12.1308 12.4497 12.4497 k = 0.5061 0.1398 0.0729 ( 10010 PWs) bands (ev): -38.8714 -38.8714 -8.1779 -8.1779 -8.1412 -8.1412 -7.3440 -7.3440 -7.2883 -7.2883 -7.2848 -7.2848 -6.1092 -6.1092 -5.9926 -5.9926 1.9184 1.9184 3.7878 3.7878 5.9086 5.9086 6.1822 6.1822 6.3434 6.3434 6.6157 6.6157 9.5711 9.5711 10.2416 10.2416 12.1531 12.1531 12.4849 12.4849 k = 0.5000 0.1491 0.0912 ( 10006 PWs) bands (ev): -38.8714 -38.8714 -8.1779 -8.1779 -8.1411 -8.1411 -7.3439 -7.3439 -7.2881 -7.2881 -7.2848 -7.2848 -6.1100 -6.1100 -5.9937 -5.9937 1.9187 1.9187 3.7870 3.7870 5.9128 5.9128 6.1924 6.1924 6.3403 6.3403 6.6187 6.6187 9.5698 9.5698 10.2343 10.2343 12.1607 12.1607 12.5189 12.5189 k = 0.5000 0.1491 0.0912 ( 10006 PWs) bands (ev): -38.8714 -38.8714 -8.1779 -8.1779 -8.1411 -8.1411 -7.3439 -7.3439 -7.2881 -7.2881 -7.2848 -7.2848 -6.1100 -6.1100 -5.9937 -5.9937 1.9187 1.9187 3.7870 3.7870 5.9128 5.9128 6.1924 6.1924 6.3403 6.3403 6.6187 6.6187 9.5698 9.5698 10.2343 10.2343 12.1607 12.1607 12.5189 12.5189 k = 0.4800 0.1432 0.0876 ( 10006 PWs) bands (ev): -38.8714 -38.8714 -8.1779 -8.1779 -8.1411 -8.1411 -7.3439 -7.3439 -7.2881 -7.2881 -7.2848 -7.2848 -6.1184 -6.1184 -5.9848 -5.9848 1.9114 1.9114 3.7967 3.7967 5.9133 5.9133 6.1929 6.1929 6.3400 6.3400 6.6184 6.6184 9.5635 9.5635 10.2326 10.2326 12.1561 12.1561 12.5261 12.5261 k = 0.4600 0.1372 0.0839 ( 10000 PWs) bands (ev): -38.8714 -38.8714 -8.1779 -8.1779 -8.1411 -8.1411 -7.3439 -7.3439 -7.2881 -7.2881 -7.2848 -7.2848 -6.1384 -6.1384 -5.9632 -5.9632 1.8902 1.8902 3.8255 3.8255 5.9148 5.9148 6.1942 6.1942 6.3388 6.3388 6.6174 6.6174 9.5447 9.5447 10.2273 10.2273 12.1430 12.1430 12.5090 12.5090 k = 0.4400 0.1313 0.0803 ( 10012 PWs) bands (ev): -38.8714 -38.8714 -8.1779 -8.1779 -8.1412 -8.1412 -7.3440 -7.3440 -7.2881 -7.2881 -7.2848 -7.2848 -6.1635 -6.1635 -5.9355 -5.9355 1.8564 1.8564 3.8718 3.8718 5.9174 5.9174 6.1965 6.1965 6.3370 6.3370 6.6157 6.6157 9.5137 9.5137 10.2190 10.2190 12.1220 12.1220 12.4820 12.4820 k = 0.4200 0.1253 0.0766 ( 10012 PWs) bands (ev): -38.8714 -38.8714 -8.1779 -8.1779 -8.1412 -8.1412 -7.3440 -7.3440 -7.2881 -7.2881 -7.2849 -7.2849 -6.1903 -6.1903 -5.9051 -5.9051 1.8118 1.8118 3.9337 3.9337 5.9211 5.9211 6.1997 6.1997 6.3343 6.3343 6.6134 6.6134 9.4710 9.4710 10.2080 10.2080 12.0944 12.0944 12.4469 12.4469 k = 0.4000 0.1193 0.0730 ( 10017 PWs) bands (ev): -38.8715 -38.8715 -8.1779 -8.1779 -8.1412 -8.1412 -7.3440 -7.3440 -7.2881 -7.2881 -7.2849 -7.2849 -6.2174 -6.2174 -5.8734 -5.8734 1.7588 1.7588 4.0091 4.0091 5.9257 5.9257 6.2037 6.2037 6.3310 6.3310 6.6104 6.6104 9.4170 9.4170 10.1951 10.1951 12.0616 12.0616 12.4058 12.4058 k = 0.3800 0.1134 0.0693 ( 10017 PWs) bands (ev): -38.8715 -38.8715 -8.1779 -8.1779 -8.1412 -8.1412 -7.3440 -7.3440 -7.2882 -7.2882 -7.2850 -7.2850 -6.2443 -6.2443 -5.8410 -5.8410 1.6995 1.6995 4.0958 4.0958 5.9313 5.9313 6.2086 6.2086 6.3269 6.3269 6.6067 6.6067 9.3527 9.3527 10.1806 10.1806 12.0248 12.0248 12.3604 12.3604 k = 0.3600 0.1074 0.0657 ( 10011 PWs) bands (ev): -38.8715 -38.8715 -8.1779 -8.1779 -8.1413 -8.1413 -7.3440 -7.3440 -7.2882 -7.2882 -7.2850 -7.2850 -6.2705 -6.2705 -5.8085 -5.8085 1.6357 1.6357 4.1918 4.1918 5.9380 5.9380 6.2143 6.2143 6.3222 6.3222 6.6024 6.6024 9.2790 9.2790 10.1650 10.1650 11.9852 11.9852 12.3123 12.3123 k = 0.3400 0.1014 0.0620 ( 10011 PWs) bands (ev): -38.8715 -38.8715 -8.1779 -8.1779 -8.1413 -8.1413 -7.3440 -7.3440 -7.2882 -7.2882 -7.2851 -7.2851 -6.2959 -6.2959 -5.7762 -5.7762 1.5693 1.5693 4.2953 4.2953 5.9456 5.9456 6.2207 6.2207 6.3167 6.3167 6.5975 6.5975 9.1968 9.1968 10.1488 10.1488 11.9439 11.9439 12.2629 12.2629 k = 0.3200 0.0955 0.0584 ( 9996 PWs) bands (ev): -38.8714 -38.8714 -8.1779 -8.1779 -8.1413 -8.1413 -7.3440 -7.3440 -7.2882 -7.2882 -7.2852 -7.2852 -6.3203 -6.3203 -5.7442 -5.7442 1.5016 1.5016 4.4048 4.4048 5.9542 5.9542 6.2280 6.2280 6.3106 6.3106 6.5919 6.5919 9.1071 9.1071 10.1322 10.1322 11.9017 11.9017 12.2133 12.2133 k = 0.3000 0.0895 0.0547 ( 10002 PWs) bands (ev): -38.8714 -38.8714 -8.1779 -8.1779 -8.1414 -8.1414 -7.3440 -7.3440 -7.2882 -7.2882 -7.2853 -7.2853 -6.3435 -6.3435 -5.7128 -5.7128 1.4338 1.4338 4.5191 4.5191 5.9638 5.9638 6.2360 6.2360 6.3039 6.3039 6.5857 6.5857 9.0110 9.0110 10.1154 10.1154 11.8596 11.8596 12.1643 12.1643 k = 0.2800 0.0835 0.0511 ( 10011 PWs) bands (ev): -38.8715 -38.8715 -8.1779 -8.1779 -8.1414 -8.1414 -7.3441 -7.3441 -7.2882 -7.2882 -7.2854 -7.2854 -6.3656 -6.3656 -5.6823 -5.6823 1.3669 1.3669 4.6369 4.6369 5.9743 5.9743 6.2446 6.2446 6.2966 6.2966 6.5789 6.5789 8.9094 8.9094 10.0988 10.0988 11.8181 11.8181 12.1166 12.1166 k = 0.2600 0.0776 0.0474 ( 10005 PWs) bands (ev): -38.8714 -38.8714 -8.1779 -8.1779 -8.1415 -8.1415 -7.3441 -7.3441 -7.2882 -7.2882 -7.2855 -7.2855 -6.3863 -6.3863 -5.6527 -5.6527 1.3017 1.3017 4.7573 4.7573 5.9858 5.9858 6.2539 6.2539 6.2888 6.2888 6.5715 6.5715 8.8032 8.8032 10.0825 10.0825 11.7779 11.7779 12.0707 12.0707 k = 0.2400 0.0716 0.0438 ( 10005 PWs) bands (ev): -38.8714 -38.8714 -8.1779 -8.1779 -8.1415 -8.1415 -7.3441 -7.3441 -7.2882 -7.2882 -7.2856 -7.2856 -6.4057 -6.4057 -5.6244 -5.6244 1.2390 1.2390 4.8791 4.8791 5.9982 5.9982 6.2637 6.2637 6.2807 6.2807 6.5636 6.5636 8.6935 8.6935 10.0666 10.0666 11.7392 11.7392 12.0270 12.0270 k = 0.2200 0.0656 0.0401 ( 9993 PWs) bands (ev): -38.8714 -38.8714 -8.1779 -8.1779 -8.1416 -8.1416 -7.3441 -7.3441 -7.2882 -7.2882 -7.2857 -7.2857 -6.4238 -6.4238 -5.5975 -5.5975 1.1795 1.1795 5.0014 5.0014 6.0116 6.0116 6.2723 6.2723 6.2741 6.2741 6.5551 6.5551 8.5811 8.5811 10.0514 10.0514 11.7027 11.7027 11.9859 11.9859 k = 0.2000 0.0597 0.0365 ( 9990 PWs) bands (ev): -38.8714 -38.8714 -8.1779 -8.1779 -8.1416 -8.1416 -7.3441 -7.3441 -7.2882 -7.2882 -7.2858 -7.2858 -6.4403 -6.4403 -5.5722 -5.5722 1.1235 1.1235 5.1230 5.1230 6.0259 6.0259 6.2639 6.2639 6.2849 6.2849 6.5462 6.5462 8.4670 8.4670 10.0369 10.0369 11.6684 11.6684 11.9477 11.9477 k = 0.1800 0.0537 0.0328 ( 9990 PWs) bands (ev): -38.8714 -38.8714 -8.1779 -8.1779 -8.1416 -8.1416 -7.3441 -7.3441 -7.2882 -7.2882 -7.2859 -7.2859 -6.4554 -6.4554 -5.5486 -5.5486 1.0715 1.0715 5.2427 5.2427 6.0410 6.0410 6.2558 6.2558 6.2960 6.2960 6.5368 6.5368 8.3523 8.3523 10.0234 10.0234 11.6368 11.6368 11.9125 11.9125 k = 0.1600 0.0477 0.0292 ( 10002 PWs) bands (ev): -38.8714 -38.8714 -8.1779 -8.1779 -8.1417 -8.1417 -7.3442 -7.3442 -7.2882 -7.2882 -7.2859 -7.2859 -6.4690 -6.4690 -5.5270 -5.5270 1.0240 1.0240 5.3588 5.3588 6.0568 6.0568 6.2487 6.2487 6.3074 6.3074 6.5271 6.5271 8.2380 8.2380 10.0109 10.0109 11.6081 11.6081 11.8807 11.8807 k = 0.1400 0.0418 0.0255 ( 9990 PWs) bands (ev): -38.8714 -38.8714 -8.1779 -8.1779 -8.1417 -8.1417 -7.3442 -7.3442 -7.2882 -7.2882 -7.2860 -7.2860 -6.4811 -6.4811 -5.5075 -5.5075 0.9813 0.9813 5.4695 5.4695 6.0727 6.0727 6.2436 6.2436 6.3190 6.3190 6.5170 6.5170 8.1258 8.1258 9.9996 9.9996 11.5823 11.5823 11.8523 11.8523 k = 0.1200 0.0358 0.0219 ( 10008 PWs) bands (ev): -38.8715 -38.8715 -8.1779 -8.1779 -8.1418 -8.1418 -7.3442 -7.3442 -7.2882 -7.2882 -7.2861 -7.2861 -6.4916 -6.4916 -5.4902 -5.4902 0.9437 0.9437 5.5724 5.5724 6.0877 6.0877 6.2423 6.2423 6.3306 6.3306 6.5069 6.5069 8.0172 8.0172 9.9896 9.9896 11.5598 11.5598 11.8275 11.8275 k = 0.1000 0.0298 0.0182 ( 10005 PWs) bands (ev): -38.8715 -38.8715 -8.1779 -8.1779 -8.1418 -8.1418 -7.3442 -7.3442 -7.2882 -7.2882 -7.2862 -7.2862 -6.5005 -6.5005 -5.4754 -5.4754 0.9115 0.9115 5.6647 5.6647 6.0998 6.0998 6.2470 6.2470 6.3419 6.3419 6.4967 6.4967 7.9147 7.9147 9.9810 9.9810 11.5405 11.5405 11.8063 11.8063 k = 0.0800 0.0239 0.0146 ( 9987 PWs) bands (ev): -38.8714 -38.8714 -8.1779 -8.1779 -8.1418 -8.1418 -7.3442 -7.3442 -7.2882 -7.2882 -7.2862 -7.2862 -6.5078 -6.5078 -5.4631 -5.4631 0.8848 0.8848 5.7436 5.7436 6.1069 6.1069 6.2599 6.2599 6.3529 6.3529 6.4868 6.4868 7.8212 7.8212 9.9738 9.9738 11.5246 11.5246 11.7889 11.7889 k = 0.0600 0.0179 0.0109 ( 9999 PWs) bands (ev): -38.8714 -38.8714 -8.1779 -8.1779 -8.1418 -8.1418 -7.3442 -7.3442 -7.2883 -7.2883 -7.2863 -7.2863 -6.5135 -6.5135 -5.4534 -5.4534 0.8639 0.8639 5.8067 5.8067 6.1087 6.1087 6.2800 6.2800 6.3629 6.3629 6.4776 6.4776 7.7405 7.7405 9.9682 9.9682 11.5121 11.5121 11.7753 11.7753 k = 0.0400 0.0119 0.0073 ( 9987 PWs) bands (ev): -38.8714 -38.8714 -8.1779 -8.1779 -8.1418 -8.1418 -7.3442 -7.3442 -7.2883 -7.2883 -7.2863 -7.2863 -6.5176 -6.5176 -5.4464 -5.4464 0.8488 0.8488 5.8524 5.8524 6.1068 6.1068 6.3022 6.3022 6.3713 6.3713 6.4697 6.4697 7.6774 7.6774 9.9641 9.9641 11.5032 11.5032 11.7655 11.7655 k = 0.0200 0.0060 0.0036 ( 9990 PWs) bands (ev): -38.8714 -38.8714 -8.1779 -8.1779 -8.1419 -8.1419 -7.3442 -7.3442 -7.2883 -7.2883 -7.2863 -7.2863 -6.5200 -6.5200 -5.4422 -5.4422 0.8397 0.8397 5.8802 5.8802 6.1041 6.1041 6.3196 6.3196 6.3772 6.3772 6.4642 6.4642 7.6367 7.6367 9.9616 9.9616 11.4978 11.4978 11.7596 11.7596 k = 0.0000 0.0000 0.0000 ( 10005 PWs) bands (ev): -38.8715 -38.8715 -8.1779 -8.1779 -8.1419 -8.1419 -7.3442 -7.3442 -7.2883 -7.2883 -7.2863 -7.2863 -6.5208 -6.5208 -5.4408 -5.4408 0.8367 0.8367 5.8895 5.8895 6.1028 6.1028 6.3262 6.3262 6.3793 6.3793 6.4622 6.4622 7.6227 7.6227 9.9608 9.9608 11.4960 11.4960 11.7577 11.7577 k = 0.0000 0.0000 0.0000 ( 10005 PWs) bands (ev): -38.8715 -38.8715 -8.1779 -8.1779 -8.1419 -8.1419 -7.3442 -7.3442 -7.2883 -7.2883 -7.2863 -7.2863 -6.5208 -6.5208 -5.4408 -5.4408 0.8367 0.8367 5.8895 5.8895 6.1028 6.1028 6.3262 6.3262 6.3793 6.3793 6.4622 6.4622 7.6227 7.6227 9.9608 9.9608 11.4960 11.4960 11.7577 11.7577 k = 0.0061-0.0094-0.0183 ( 9999 PWs) bands (ev): -38.8714 -38.8714 -8.1779 -8.1779 -8.1419 -8.1419 -7.3443 -7.3443 -7.2884 -7.2884 -7.2863 -7.2863 -6.5200 -6.5200 -5.4398 -5.4398 0.8376 0.8376 5.8847 5.8847 6.0972 6.0972 6.3183 6.3183 6.3808 6.3808 6.4545 6.4545 7.6342 7.6342 9.9684 9.9684 11.4965 11.4965 11.7578 11.7578 k = 0.0123-0.0187-0.0366 ( 10005 PWs) bands (ev): -38.8714 -38.8714 -8.1779 -8.1779 -8.1420 -8.1420 -7.3444 -7.3444 -7.2888 -7.2888 -7.2863 -7.2863 -6.5174 -6.5174 -5.4370 -5.4370 0.8404 0.8404 5.8697 5.8697 6.0796 6.0796 6.2980 6.2980 6.3810 6.3810 6.4350 6.4350 7.6674 7.6674 9.9909 9.9909 11.4974 11.4974 11.7589 11.7589 k = 0.0184-0.0281-0.0549 ( 10005 PWs) bands (ev): -38.8714 -38.8714 -8.1780 -8.1780 -8.1423 -8.1423 -7.3446 -7.3446 -7.2896 -7.2896 -7.2863 -7.2863 -6.5132 -6.5132 -5.4324 -5.4324 0.8451 0.8451 5.8440 5.8440 6.0481 6.0481 6.2695 6.2695 6.3698 6.3698 6.4164 6.4164 7.7183 7.7183 10.0273 10.0273 11.4977 11.4977 11.7623 11.7623 k = 0.0245-0.0375-0.0732 ( 10003 PWs) bands (ev): -38.8714 -38.8714 -8.1781 -8.1781 -8.1426 -8.1426 -7.3448 -7.3448 -7.2906 -7.2906 -7.2862 -7.2862 -6.5073 -6.5073 -5.4260 -5.4260 0.8517 0.8517 5.8068 5.8068 6.0004 6.0004 6.2366 6.2366 6.3424 6.3424 6.4092 6.4092 7.7824 7.7824 10.0763 10.0763 11.4956 11.4956 11.7705 11.7705 k = 0.0307-0.0468-0.0915 ( 10009 PWs) bands (ev): -38.8714 -38.8714 -8.1783 -8.1783 -8.1430 -8.1430 -7.3452 -7.3452 -7.2919 -7.2919 -7.2860 -7.2860 -6.4997 -6.4997 -5.4178 -5.4178 0.8600 0.8600 5.7576 5.7576 5.9350 5.9350 6.2026 6.2026 6.3087 6.3087 6.4072 6.4072 7.8552 7.8552 10.1361 10.1361 11.4895 11.4895 11.7858 11.7858 k = 0.0368-0.0562-0.1098 ( 10003 PWs) bands (ev): -38.8714 -38.8714 -8.1784 -8.1784 -8.1435 -8.1435 -7.3457 -7.3457 -7.2934 -7.2934 -7.2859 -7.2859 -6.4905 -6.4905 -5.4078 -5.4078 0.8703 0.8703 5.6964 5.6964 5.8534 5.8534 6.1697 6.1697 6.2744 6.2744 6.4064 6.4064 7.9334 7.9334 10.2045 10.2045 11.4780 11.4780 11.8102 11.8102 k = 0.0429-0.0656-0.1282 ( 9999 PWs) bands (ev): -38.8714 -38.8714 -8.1787 -8.1787 -8.1441 -8.1441 -7.3464 -7.3464 -7.2951 -7.2951 -7.2857 -7.2857 -6.4796 -6.4796 -5.3962 -5.3962 0.8823 0.8823 5.6240 5.6240 5.7588 5.7588 6.1378 6.1378 6.2402 6.2402 6.4061 6.4061 8.0143 8.0143 10.2796 10.2796 11.4611 11.4611 11.8447 11.8447 k = 0.0491-0.0749-0.1465 ( 10005 PWs) bands (ev): -38.8714 -38.8714 -8.1790 -8.1790 -8.1447 -8.1447 -7.3472 -7.3472 -7.2969 -7.2969 -7.2854 -7.2854 -6.4670 -6.4670 -5.3831 -5.3831 0.8961 0.8961 5.5419 5.5419 5.6548 5.6548 6.1056 6.1056 6.2056 6.2056 6.4065 6.4065 8.0959 8.0959 10.3592 10.3592 11.4395 11.4395 11.8892 11.8892 k = 0.0552-0.0843-0.1648 ( 10001 PWs) bands (ev): -38.8714 -38.8714 -8.1794 -8.1794 -8.1453 -8.1453 -7.3483 -7.3483 -7.2987 -7.2987 -7.2851 -7.2851 -6.4528 -6.4528 -5.3684 -5.3684 0.9117 0.9117 5.4515 5.4515 5.5445 5.5445 6.0720 6.0720 6.1703 6.1703 6.4079 6.4079 8.1768 8.1768 10.4413 10.4413 11.4143 11.4143 11.9430 11.9430 k = 0.0613-0.0937-0.1831 ( 10005 PWs) bands (ev): -38.8714 -38.8714 -8.1798 -8.1798 -8.1460 -8.1460 -7.3496 -7.3496 -7.3006 -7.3006 -7.2848 -7.2848 -6.4369 -6.4369 -5.3523 -5.3523 0.9290 0.9290 5.3543 5.3543 5.4299 5.4299 6.0358 6.0358 6.1338 6.1338 6.4103 6.4103 8.2559 8.2559 10.5241 10.5241 11.3867 11.3867 12.0048 12.0048 k = 0.0675-0.1030-0.2014 ( 9995 PWs) bands (ev): -38.8713 -38.8713 -8.1804 -8.1804 -8.1468 -8.1468 -7.3511 -7.3511 -7.3024 -7.3024 -7.2845 -7.2845 -6.4194 -6.4194 -5.3348 -5.3348 0.9480 0.9480 5.2518 5.2518 5.3128 5.3128 5.9964 5.9964 6.0956 6.0956 6.4140 6.4140 8.3324 8.3324 10.6061 10.6061 11.3577 11.3577 12.0731 12.0731 k = 0.0736-0.1124-0.2197 ( 9994 PWs) bands (ev): -38.8713 -38.8713 -8.1810 -8.1810 -8.1475 -8.1475 -7.3529 -7.3529 -7.3041 -7.3041 -7.2841 -7.2841 -6.4004 -6.4004 -5.3161 -5.3161 0.9687 0.9687 5.1450 5.1450 5.1945 5.1945 5.9535 5.9535 6.0555 6.0555 6.4188 6.4188 8.4059 8.4059 10.6861 10.6861 11.3281 11.3281 12.1461 12.1461 k = 0.0797-0.1218-0.2380 ( 9994 PWs) bands (ev): -38.8713 -38.8713 -8.1818 -8.1818 -8.1483 -8.1483 -7.3551 -7.3551 -7.3056 -7.3056 -7.2837 -7.2837 -6.3798 -6.3798 -5.2963 -5.2963 0.9909 0.9909 5.0349 5.0349 5.0761 5.0761 5.9070 5.9070 6.0131 6.0131 6.4247 6.4247 8.4758 8.4758 10.7629 10.7629 11.2990 11.2990 12.2211 12.2211 k = 0.0859-0.1311-0.2563 ( 9984 PWs) bands (ev): -38.8713 -38.8713 -8.1826 -8.1826 -8.1490 -8.1490 -7.3574 -7.3574 -7.3071 -7.3071 -7.2832 -7.2832 -6.3576 -6.3576 -5.2755 -5.2755 1.0147 1.0147 4.9223 4.9223 4.9586 4.9586 5.8568 5.8568 5.9684 5.9684 6.4316 6.4316 8.5419 8.5419 10.8354 10.8354 11.2713 11.2713 12.2952 12.2952 k = 0.0920-0.1405-0.2746 ( 9974 PWs) bands (ev): -38.8713 -38.8713 -8.1836 -8.1836 -8.1498 -8.1498 -7.3601 -7.3601 -7.3084 -7.3084 -7.2827 -7.2827 -6.3339 -6.3339 -5.2537 -5.2537 1.0400 1.0400 4.8079 4.8079 4.8426 4.8426 5.8031 5.8031 5.9211 5.9211 6.4391 6.4391 8.6041 8.6041 10.9022 10.9022 11.2468 11.2468 12.3648 12.3648 k = 0.0981-0.1499-0.2929 ( 9972 PWs) bands (ev): -38.8712 -38.8712 -8.1847 -8.1847 -8.1505 -8.1505 -7.3629 -7.3629 -7.3096 -7.3096 -7.2822 -7.2822 -6.3087 -6.3087 -5.2312 -5.2312 1.0666 1.0666 4.6926 4.6926 4.7285 4.7285 5.7461 5.7461 5.8712 5.8712 6.4471 6.4471 8.6623 8.6623 10.9601 10.9601 11.2286 11.2286 12.4263 12.4263 k = 0.1043-0.1592-0.3112 ( 9976 PWs) bands (ev): -38.8712 -38.8712 -8.1860 -8.1860 -8.1512 -8.1512 -7.3660 -7.3660 -7.3107 -7.3107 -7.2816 -7.2816 -6.2821 -6.2821 -5.2080 -5.2080 1.0946 1.0946 4.5775 4.5775 4.6164 4.6164 5.6861 5.6861 5.8186 5.8186 6.4553 6.4553 8.7164 8.7164 11.0032 11.0032 11.2229 11.2229 12.4761 12.4761 k = 0.1104-0.1686-0.3295 ( 9988 PWs) bands (ev): -38.8712 -38.8712 -8.1873 -8.1873 -8.1518 -8.1518 -7.3691 -7.3691 -7.3116 -7.3116 -7.2810 -7.2810 -6.2541 -6.2541 -5.1843 -5.1843 1.1237 1.1237 4.4633 4.4633 4.5064 4.5064 5.6233 5.6233 5.7633 5.7633 6.4635 6.4635 8.7664 8.7664 11.0238 11.0238 11.2377 11.2377 12.5117 12.5117 k = 0.1166-0.1780-0.3478 ( 9986 PWs) bands (ev): -38.8712 -38.8712 -8.1888 -8.1888 -8.1525 -8.1525 -7.3724 -7.3724 -7.3126 -7.3126 -7.2803 -7.2803 -6.2247 -6.2247 -5.1602 -5.1602 1.1539 1.1539 4.3508 4.3508 4.3986 4.3986 5.5580 5.5580 5.7054 5.7054 6.4713 6.4713 8.8125 8.8125 11.0218 11.0218 11.2731 11.2731 12.5315 12.5315 k = 0.1227-0.1873-0.3661 ( 9980 PWs) bands (ev): -38.8711 -38.8711 -8.1903 -8.1903 -8.1531 -8.1531 -7.3757 -7.3757 -7.3135 -7.3135 -7.2796 -7.2796 -6.1940 -6.1940 -5.1359 -5.1359 1.1850 1.1850 4.2405 4.2405 4.2934 4.2934 5.4905 5.4905 5.6449 5.6449 6.4785 6.4785 8.8546 8.8546 11.0058 11.0058 11.3208 11.3208 12.5356 12.5356 k = 0.1288-0.1967-0.3845 ( 9986 PWs) bands (ev): -38.8711 -38.8711 -8.1920 -8.1920 -8.1537 -8.1537 -7.3790 -7.3790 -7.3144 -7.3144 -7.2789 -7.2789 -6.1621 -6.1621 -5.1114 -5.1114 1.2168 1.2168 4.1329 4.1329 4.1910 4.1910 5.4210 5.4210 5.5821 5.5821 6.4848 6.4848 8.8928 8.8928 10.9828 10.9828 11.3739 11.3739 12.5255 12.5255 k = 0.1350-0.2061-0.4028 ( 9976 PWs) bands (ev): -38.8711 -38.8711 -8.1936 -8.1936 -8.1543 -8.1543 -7.3822 -7.3822 -7.3153 -7.3153 -7.2781 -7.2781 -6.1290 -6.1290 -5.0869 -5.0869 1.2492 1.2492 4.0283 4.0283 4.0917 4.0917 5.3499 5.3499 5.5169 5.5169 6.4900 6.4900 8.9271 8.9271 10.9563 10.9563 11.4287 11.4287 12.5037 12.5037 k = 0.1411-0.2154-0.4211 ( 9982 PWs) bands (ev): -38.8710 -38.8710 -8.1954 -8.1954 -8.1548 -8.1548 -7.3854 -7.3854 -7.3162 -7.3162 -7.2773 -7.2773 -6.0948 -6.0948 -5.0626 -5.0626 1.2820 1.2820 3.9272 3.9272 3.9959 3.9959 5.2775 5.2775 5.4495 5.4495 6.4937 6.4937 8.9576 8.9576 10.9282 10.9282 11.4837 11.4837 12.4732 12.4732 k = 0.1472-0.2248-0.4394 ( 9982 PWs) bands (ev): -38.8710 -38.8710 -8.1971 -8.1971 -8.1554 -8.1554 -7.3885 -7.3885 -7.3172 -7.3172 -7.2765 -7.2765 -6.0596 -6.0596 -5.0386 -5.0386 1.3149 1.3149 3.8299 3.8299 3.9037 3.9037 5.2042 5.2042 5.3802 5.3802 6.4957 6.4957 8.9841 8.9841 10.8994 10.8994 11.5378 11.5378 12.4370 12.4370 k = 0.1534-0.2342-0.4577 ( 9986 PWs) bands (ev): -38.8710 -38.8710 -8.1989 -8.1989 -8.1560 -8.1560 -7.3915 -7.3915 -7.3183 -7.3183 -7.2756 -7.2756 -6.0233 -6.0233 -5.0150 -5.0150 1.3477 1.3477 3.7367 3.7367 3.8155 3.8155 5.1302 5.1302 5.3090 5.3090 6.4957 6.4957 9.0066 9.0066 10.8704 10.8704 11.5904 11.5904 12.3978 12.3978 k = 0.1595-0.2436-0.4760 ( 9994 PWs) bands (ev): -38.8710 -38.8710 -8.2006 -8.2006 -8.1566 -8.1566 -7.3944 -7.3944 -7.3195 -7.3195 -7.2748 -7.2748 -5.9862 -5.9862 -4.9920 -4.9920 1.3799 1.3799 3.6481 3.6481 3.7316 3.7316 5.0559 5.0559 5.2361 5.2361 6.4934 6.4934 9.0251 9.0251 10.8419 10.8419 11.6408 11.6408 12.3581 12.3581 k = 0.1656-0.2529-0.4943 ( 9990 PWs) bands (ev): -38.8709 -38.8709 -8.2024 -8.2024 -8.1572 -8.1572 -7.3971 -7.3971 -7.3207 -7.3207 -7.2739 -7.2739 -5.9482 -5.9482 -4.9698 -4.9698 1.4114 1.4114 3.5643 3.5643 3.6521 3.6521 4.9816 4.9816 5.1617 5.1617 6.4887 6.4887 9.0394 9.0394 10.8143 10.8143 11.6884 11.6884 12.3201 12.3201 k = 0.1718-0.2623-0.5126 ( 9986 PWs) bands (ev): -38.8709 -38.8709 -8.2040 -8.2040 -8.1579 -8.1579 -7.3997 -7.3997 -7.3220 -7.3220 -7.2730 -7.2730 -5.9095 -5.9095 -4.9483 -4.9483 1.4416 1.4416 3.4857 3.4857 3.5774 3.5774 4.9078 4.9078 5.0861 5.0861 6.4813 6.4813 9.0494 9.0494 10.7879 10.7879 11.7325 11.7325 12.2856 12.2856 k = 0.1779-0.2717-0.5309 ( 9986 PWs) bands (ev): -38.8709 -38.8709 -8.2056 -8.2056 -8.1585 -8.1585 -7.4021 -7.4021 -7.3234 -7.3234 -7.2721 -7.2721 -5.8702 -5.8702 -4.9279 -4.9279 1.4701 1.4701 3.4127 3.4127 3.5076 3.5076 4.8347 4.8347 5.0095 5.0095 6.4710 6.4710 9.0548 9.0548 10.7633 10.7633 11.7725 11.7725 12.2559 12.2559 k = 0.1840-0.2810-0.5492 ( 9982 PWs) bands (ev): -38.8709 -38.8709 -8.2071 -8.2071 -8.1592 -8.1592 -7.4042 -7.4042 -7.3250 -7.3250 -7.2713 -7.2713 -5.8304 -5.8304 -4.9086 -4.9086 1.4966 1.4966 3.3456 3.3456 3.4431 3.4431 4.7628 4.7628 4.9320 4.9320 6.4577 6.4577 9.0557 9.0557 10.7408 10.7408 11.8079 11.8079 12.2319 12.2319 k = 0.1902-0.2904-0.5675 ( 9998 PWs) bands (ev): -38.8708 -38.8708 -8.2085 -8.2085 -8.1600 -8.1600 -7.4062 -7.4062 -7.3266 -7.3266 -7.2704 -7.2704 -5.7900 -5.7900 -4.8906 -4.8906 1.5205 1.5205 3.2846 3.2846 3.3839 3.3839 4.6923 4.6923 4.8541 4.8541 6.4412 6.4412 9.0518 9.0518 10.7206 10.7206 11.8383 11.8383 12.2142 12.2142 k = 0.1963-0.2998-0.5858 ( 10010 PWs) bands (ev): -38.8708 -38.8708 -8.2098 -8.2098 -8.1608 -8.1608 -7.4080 -7.4080 -7.3283 -7.3283 -7.2696 -7.2696 -5.7494 -5.7494 -4.8739 -4.8739 1.5415 1.5415 3.2301 3.2301 3.3304 3.3304 4.6235 4.6235 4.7760 4.7760 6.4214 6.4214 9.0430 9.0430 10.7032 10.7032 11.8641 11.8641 12.2025 12.2025 k = 0.2024-0.3091-0.6041 ( 10012 PWs) bands (ev): -38.8708 -38.8708 -8.2110 -8.2110 -8.1616 -8.1616 -7.4096 -7.4096 -7.3302 -7.3302 -7.2688 -7.2688 -5.7085 -5.7085 -4.8588 -4.8588 1.5590 1.5590 3.1821 3.1821 3.2826 3.2826 4.5567 4.5567 4.6983 4.6983 6.3983 6.3983 9.0295 9.0295 10.6887 10.6887 11.8859 11.8859 12.1958 12.1958 k = 0.2086-0.3185-0.6224 ( 10020 PWs) bands (ev): -38.8708 -38.8708 -8.2120 -8.2120 -8.1626 -8.1626 -7.4110 -7.4110 -7.3321 -7.3321 -7.2680 -7.2680 -5.6675 -5.6675 -4.8452 -4.8452 1.5729 1.5729 3.1407 3.1407 3.2409 3.2409 4.4919 4.4919 4.6217 4.6217 6.3719 6.3719 9.0112 9.0112 10.6773 10.6773 11.9049 11.9049 12.1927 12.1927 k = 0.2147-0.3279-0.6408 ( 10016 PWs) bands (ev): -38.8707 -38.8707 -8.2129 -8.2129 -8.1635 -8.1635 -7.4121 -7.4121 -7.3341 -7.3341 -7.2673 -7.2673 -5.6264 -5.6264 -4.8333 -4.8333 1.5827 1.5827 3.1056 3.1056 3.2052 3.2052 4.4286 4.4286 4.5474 4.5474 6.3422 6.3422 8.9883 8.9883 10.6688 10.6688 11.9225 11.9225 12.1916 12.1916 k = 0.2208-0.3372-0.6591 ( 10008 PWs) bands (ev): -38.8707 -38.8707 -8.2136 -8.2136 -8.1645 -8.1645 -7.4131 -7.4131 -7.3363 -7.3363 -7.2666 -7.2666 -5.5855 -5.5855 -4.8232 -4.8232 1.5886 1.5886 3.0767 3.0767 3.1756 3.1756 4.3657 4.3657 4.4773 4.4773 6.3093 6.3093 8.9609 8.9609 10.6633 10.6633 11.9395 11.9395 12.1911 12.1911 k = 0.2270-0.3466-0.6774 ( 10014 PWs) bands (ev): -38.8707 -38.8707 -8.2141 -8.2141 -8.1656 -8.1656 -7.4138 -7.4138 -7.3385 -7.3385 -7.2660 -7.2660 -5.5447 -5.5447 -4.8150 -4.8150 1.5905 1.5905 3.0535 3.0535 3.1519 3.1519 4.3014 4.3014 4.4142 4.4142 6.2733 6.2733 8.9294 8.9294 10.6606 10.6606 11.9561 11.9561 12.1909 12.1909 k = 0.2331-0.3560-0.6957 ( 10020 PWs) bands (ev): -38.8707 -38.8707 -8.2145 -8.2145 -8.1668 -8.1668 -7.4144 -7.4144 -7.3409 -7.3409 -7.2654 -7.2654 -5.5043 -5.5043 -4.8086 -4.8086 1.5886 1.5886 3.0357 3.0357 3.1340 3.1340 4.2339 4.2339 4.3609 4.3609 6.2344 6.2344 8.8940 8.8940 10.6605 10.6605 11.9712 11.9712 12.1918 12.1918 k = 0.2392-0.3653-0.7140 ( 10028 PWs) bands (ev): -38.8707 -38.8707 -8.2146 -8.2146 -8.1680 -8.1680 -7.4147 -7.4147 -7.3433 -7.3433 -7.2649 -7.2649 -5.4643 -5.4643 -4.8043 -4.8043 1.5832 1.5832 3.0227 3.0227 3.1213 3.1213 4.1630 4.1630 4.3184 4.3184 6.1926 6.1926 8.8551 8.8551 10.6627 10.6627 11.9820 11.9820 12.1966 12.1966 k = 0.2454-0.3747-0.7323 ( 10032 PWs) bands (ev): -38.8707 -38.8707 -8.2146 -8.2146 -8.1693 -8.1693 -7.4148 -7.4148 -7.3458 -7.3458 -7.2644 -7.2644 -5.4248 -5.4248 -4.8019 -4.8019 1.5748 1.5748 3.0141 3.0141 3.1134 3.1134 4.0896 4.0896 4.2867 4.2867 6.1483 6.1483 8.8130 8.8130 10.6669 10.6669 11.9846 11.9846 12.2091 12.2091 k = 0.2515-0.3841-0.7506 ( 10026 PWs) bands (ev): -38.8706 -38.8706 -8.2144 -8.2144 -8.1707 -8.1707 -7.4146 -7.4146 -7.3484 -7.3484 -7.2640 -7.2640 -5.3859 -5.3859 -4.8015 -4.8015 1.5639 1.5639 3.0092 3.0092 3.1097 3.1097 4.0152 4.0152 4.2654 4.2654 6.1016 6.1016 8.7682 8.7682 10.6729 10.6729 11.9761 11.9761 12.2323 12.2323 k = 0.2576-0.3934-0.7689 ( 10024 PWs) bands (ev): -38.8706 -38.8706 -8.2140 -8.2140 -8.1721 -8.1721 -7.4143 -7.4143 -7.3510 -7.3510 -7.2636 -7.2636 -5.3478 -5.3478 -4.8032 -4.8032 1.5509 1.5509 3.0074 3.0074 3.1099 3.1099 3.9407 3.9407 4.2541 4.2541 6.0528 6.0528 8.7210 8.7210 10.6803 10.6803 11.9561 11.9561 12.2667 12.2667 k = 0.2638-0.4028-0.7872 ( 10018 PWs) bands (ev): -38.8706 -38.8706 -8.2134 -8.2134 -8.1736 -8.1736 -7.4138 -7.4138 -7.3537 -7.3537 -7.2633 -7.2633 -5.3105 -5.3105 -4.8068 -4.8068 1.5364 1.5364 3.0077 3.0077 3.1139 3.1139 3.8669 3.8669 4.2528 4.2528 6.0021 6.0021 8.6717 8.6717 10.6888 10.6888 11.9262 11.9262 12.3111 12.3111 k = 0.2699-0.4122-0.8055 ( 10024 PWs) bands (ev): -38.8706 -38.8706 -8.2127 -8.2127 -8.1752 -8.1752 -7.4130 -7.4130 -7.3565 -7.3565 -7.2630 -7.2630 -5.2741 -5.2741 -4.8125 -4.8125 1.5206 1.5206 3.0090 3.0090 3.1221 3.1221 3.7947 3.7947 4.2614 4.2614 5.9499 5.9499 8.6207 8.6207 10.6982 10.6982 11.8883 11.8883 12.3634 12.3634 k = 0.2760-0.4215-0.8238 ( 10032 PWs) bands (ev): -38.8706 -38.8706 -8.2117 -8.2117 -8.1768 -8.1768 -7.4121 -7.4121 -7.3593 -7.3593 -7.2627 -7.2627 -5.2388 -5.2388 -4.8200 -4.8200 1.5040 1.5040 3.0104 3.0104 3.1345 3.1345 3.7249 3.7249 4.2793 4.2793 5.8963 5.8963 8.5682 8.5682 10.7083 10.7083 11.8442 11.8442 12.4223 12.4223 k = 0.2822-0.4309-0.8421 ( 10026 PWs) bands (ev): -38.8706 -38.8706 -8.2106 -8.2106 -8.1785 -8.1785 -7.4110 -7.4110 -7.3621 -7.3621 -7.2626 -7.2626 -5.2045 -5.2045 -4.8294 -4.8294 1.4868 1.4868 3.0114 3.0114 3.1505 3.1505 3.6588 3.6588 4.3062 4.3062 5.8416 5.8416 8.5146 8.5146 10.7188 10.7188 11.7950 11.7950 12.4865 12.4865 k = 0.2883-0.4403-0.8604 ( 10028 PWs) bands (ev): -38.8706 -38.8706 -8.2093 -8.2093 -8.1803 -8.1803 -7.4097 -7.4097 -7.3649 -7.3649 -7.2624 -7.2624 -5.1714 -5.1714 -4.8407 -4.8407 1.4693 1.4693 3.0120 3.0120 3.1684 3.1684 3.5986 3.5986 4.3415 4.3415 5.7862 5.7862 8.4600 8.4600 10.7296 10.7296 11.7418 11.7418 12.5551 12.5551 k = 0.2944-0.4496-0.8787 ( 10028 PWs) bands (ev): -38.8706 -38.8706 -8.2079 -8.2079 -8.1821 -8.1821 -7.4083 -7.4083 -7.3677 -7.3677 -7.2623 -7.2623 -5.1396 -5.1396 -4.8536 -4.8536 1.4515 1.4515 3.0128 3.0128 3.1842 3.1842 3.5483 3.5483 4.3843 4.3843 5.7302 5.7302 8.4048 8.4048 10.7405 10.7405 11.6854 11.6854 12.6271 12.6271 k = 0.3006-0.4590-0.8971 ( 10020 PWs) bands (ev): -38.8706 -38.8706 -8.2063 -8.2063 -8.1840 -8.1840 -7.4067 -7.4067 -7.3704 -7.3704 -7.2622 -7.2622 -5.1090 -5.1090 -4.8682 -4.8682 1.4337 1.4337 3.0143 3.0143 3.1912 3.1912 3.5142 3.5142 4.4338 4.4338 5.6739 5.6739 8.3489 8.3489 10.7516 10.7516 11.6264 11.6264 12.7016 12.7016 k = 0.3067-0.4684-0.9154 ( 10024 PWs) bands (ev): -38.8705 -38.8705 -8.2046 -8.2046 -8.1860 -8.1860 -7.4051 -7.4051 -7.3731 -7.3731 -7.2621 -7.2621 -5.0798 -5.0798 -4.8843 -4.8843 1.4157 1.4157 3.0175 3.0175 3.1818 3.1818 3.5042 3.5042 4.4893 4.4893 5.6177 5.6177 8.2928 8.2928 10.7626 10.7626 11.5654 11.5654 12.7775 12.7775 k = 0.3129-0.4777-0.9337 ( 10024 PWs) bands (ev): -38.8705 -38.8705 -8.2028 -8.2028 -8.1879 -8.1879 -7.4034 -7.4034 -7.3755 -7.3755 -7.2621 -7.2621 -5.0520 -5.0520 -4.9019 -4.9019 1.3976 1.3976 3.0227 3.0227 3.1537 3.1537 3.5202 3.5202 4.5500 4.5500 5.5617 5.5617 8.2363 8.2363 10.7735 10.7735 11.5029 11.5029 12.8534 12.8534 k = 0.3190-0.4871-0.9520 ( 10020 PWs) bands (ev): -38.8705 -38.8705 -8.2009 -8.2009 -8.1899 -8.1899 -7.4019 -7.4019 -7.3775 -7.3775 -7.2620 -7.2620 -5.0256 -5.0256 -4.9207 -4.9207 1.3793 1.3793 3.0299 3.0299 3.1128 3.1128 3.5572 3.5572 4.6150 4.6150 5.5062 5.5062 8.1798 8.1798 10.7843 10.7843 11.4393 11.4393 12.9280 12.9280 k = 0.3251-0.4965-0.9703 ( 10020 PWs) bands (ev): -38.8705 -38.8705 -8.1991 -8.1991 -8.1918 -8.1918 -7.4007 -7.4007 -7.3791 -7.3791 -7.2620 -7.2620 -5.0006 -5.0006 -4.9407 -4.9407 1.3609 1.3609 3.0329 3.0329 3.0719 3.0719 3.6087 3.6087 4.6838 4.6838 5.4516 5.4516 8.1232 8.1232 10.7950 10.7950 11.3751 11.3751 12.9995 12.9995 k = 0.3313-0.5058-0.9886 ( 10024 PWs) bands (ev): -38.8705 -38.8705 -8.1978 -8.1978 -8.1931 -8.1931 -7.4002 -7.4002 -7.3798 -7.3798 -7.2620 -7.2620 -4.9773 -4.9773 -4.9615 -4.9615 1.3423 1.3423 2.9981 2.9981 3.0694 3.0694 3.6703 3.6703 4.7556 4.7556 5.3980 5.3980 8.0666 8.0666 10.8056 10.8056 11.3106 11.3106 13.0654 13.0654 k = 0.3374-0.5152-1.0069 ( 10024 PWs) bands (ev): -38.8705 -38.8705 -8.1982 -8.1982 -8.1927 -8.1927 -7.4004 -7.4004 -7.3796 -7.3796 -7.2620 -7.2620 -4.9840 -4.9840 -4.9546 -4.9546 1.3235 1.3235 2.9452 2.9452 3.0880 3.0880 3.7394 3.7394 4.8298 4.8298 5.3458 5.3458 8.0101 8.0101 10.8158 10.8158 11.2462 11.2462 13.1233 13.1233 k = 0.3435-0.5246-1.0252 ( 10016 PWs) bands (ev): -38.8705 -38.8705 -8.1999 -8.1999 -8.1909 -8.1909 -7.4014 -7.4014 -7.3783 -7.3783 -7.2620 -7.2620 -5.0066 -5.0066 -4.9340 -4.9340 1.3044 1.3044 2.8903 2.8903 3.1134 3.1134 3.8144 3.8144 4.9058 4.9058 5.2953 5.2953 7.9538 7.9538 10.8253 10.8253 11.1825 11.1825 13.1698 13.1698 k = 0.6565-0.3754-0.9340 ( 10016 PWs) bands (ev): -38.8705 -38.8705 -8.1999 -8.1999 -8.1909 -8.1909 -7.4014 -7.4014 -7.3783 -7.3783 -7.2620 -7.2620 -5.0066 -5.0066 -4.9340 -4.9340 1.3044 1.3044 2.8903 2.8903 3.1134 3.1134 3.8144 3.8144 4.9058 4.9058 5.2953 5.2953 7.9538 7.9538 10.8253 10.8253 11.1825 11.1825 13.1698 13.1698 k = 0.6505-0.3552-0.9340 ( 10014 PWs) bands (ev): -38.8705 -38.8705 -8.2020 -8.2020 -8.1888 -8.1888 -7.4029 -7.4029 -7.3762 -7.3762 -7.2619 -7.2619 -5.0295 -5.0295 -4.9150 -4.9150 1.2854 1.2854 2.8366 2.8366 3.1436 3.1436 3.8927 3.8927 4.9814 4.9814 5.2481 5.2481 7.8986 7.8986 10.8335 10.8335 11.1215 11.1215 13.2012 13.2012 k = 0.6444-0.3351-0.9340 ( 10022 PWs) bands (ev): -38.8705 -38.8705 -8.2042 -8.2042 -8.1865 -8.1865 -7.4049 -7.4049 -7.3736 -7.3736 -7.2619 -7.2619 -5.0530 -5.0530 -4.8973 -4.8973 1.2662 1.2662 2.7837 2.7837 3.1788 3.1788 3.9746 3.9746 5.0573 5.0573 5.2040 5.2040 7.8435 7.8435 10.8388 10.8388 11.0636 11.0636 13.2152 13.2152 k = 0.6384-0.3149-0.9340 ( 10020 PWs) bands (ev): -38.8705 -38.8705 -8.2064 -8.2064 -8.1842 -8.1842 -7.4071 -7.4071 -7.3706 -7.3706 -7.2618 -7.2618 -5.0767 -5.0767 -4.8809 -4.8809 1.2469 1.2469 2.7321 2.7321 3.2190 3.2190 4.0592 4.0592 5.1260 5.1260 5.1704 5.1704 7.7886 7.7886 10.8378 10.8378 11.0126 11.0126 13.2091 13.2091 k = 0.6324-0.2947-0.9340 ( 10026 PWs) bands (ev): -38.8706 -38.8706 -8.2087 -8.2087 -8.1819 -8.1819 -7.4093 -7.4093 -7.3673 -7.3673 -7.2617 -7.2617 -5.1007 -5.1007 -4.8657 -4.8657 1.2275 1.2275 2.6820 2.6820 3.2639 3.2639 4.1454 4.1454 5.1170 5.1170 5.2185 5.2185 7.7337 7.7337 10.8230 10.8230 10.9761 10.9761 13.1816 13.1816 k = 0.6264-0.2745-0.9340 ( 10014 PWs) bands (ev): -38.8706 -38.8706 -8.2110 -8.2110 -8.1796 -8.1796 -7.4116 -7.4116 -7.3638 -7.3638 -7.2616 -7.2616 -5.1247 -5.1247 -4.8518 -4.8518 1.2080 1.2080 2.6335 2.6335 3.3135 3.3135 4.2316 4.2316 5.0858 5.0858 5.2935 5.2935 7.6790 7.6790 10.7882 10.7882 10.9601 10.9601 13.1329 13.1329 k = 0.6204-0.2544-0.9340 ( 10010 PWs) bands (ev): -38.8706 -38.8706 -8.2133 -8.2133 -8.1773 -8.1773 -7.4139 -7.4139 -7.3601 -7.3601 -7.2614 -7.2614 -5.1487 -5.1487 -4.8389 -4.8389 1.1887 1.1887 2.5868 2.5868 3.3675 3.3675 4.3157 4.3157 5.0601 5.0601 5.3692 5.3692 7.6243 7.6243 10.7378 10.7378 10.9602 10.9602 13.0647 13.0647 k = 0.6143-0.2342-0.9340 ( 10004 PWs) bands (ev): -38.8706 -38.8706 -8.2155 -8.2155 -8.1750 -8.1750 -7.4162 -7.4162 -7.3563 -7.3563 -7.2612 -7.2612 -5.1726 -5.1726 -4.8272 -4.8272 1.1695 1.1695 2.5420 2.5420 3.4256 3.4256 4.3946 4.3946 5.0438 5.0438 5.4440 5.4440 7.5696 7.5696 10.6793 10.6793 10.9689 10.9689 12.9798 12.9798 k = 0.6083-0.2140-0.9340 ( 10008 PWs) bands (ev): -38.8706 -38.8706 -8.2178 -8.2178 -8.1728 -8.1728 -7.4184 -7.4184 -7.3525 -7.3525 -7.2609 -7.2609 -5.1961 -5.1961 -4.8165 -4.8165 1.1506 1.1506 2.4991 2.4991 3.4874 3.4874 4.4641 4.4641 5.0412 5.0412 5.5175 5.5175 7.5150 7.5150 10.6167 10.6167 10.9821 10.9821 12.8817 12.8817 k = 0.6023-0.1938-0.9340 ( 10006 PWs) bands (ev): -38.8706 -38.8706 -8.2200 -8.2200 -8.1706 -8.1706 -7.4206 -7.4206 -7.3486 -7.3486 -7.2605 -7.2605 -5.2192 -5.2192 -4.8068 -4.8068 1.1321 1.1321 2.4583 2.4583 3.5525 3.5525 4.5188 4.5188 5.0572 5.0572 5.5891 5.5891 7.4604 7.4604 10.5515 10.5515 10.9980 10.9980 12.7740 12.7740 k = 0.5963-0.1737-0.9340 ( 10010 PWs) bands (ev): -38.8706 -38.8706 -8.2221 -8.2221 -8.1685 -8.1685 -7.4226 -7.4226 -7.3448 -7.3448 -7.2601 -7.2601 -5.2417 -5.2417 -4.7980 -4.7980 1.1140 1.1140 2.4196 2.4196 3.6206 3.6206 4.5552 4.5552 5.0950 5.0950 5.6587 5.6587 7.4058 7.4058 10.4843 10.4843 11.0159 11.0159 12.6601 12.6601 k = 0.5903-0.1535-0.9340 ( 10012 PWs) bands (ev): -38.8706 -38.8706 -8.2242 -8.2242 -8.1665 -8.1665 -7.4246 -7.4246 -7.3410 -7.3410 -7.2597 -7.2597 -5.2636 -5.2636 -4.7901 -4.7901 1.0966 1.0966 2.3830 2.3830 3.6910 3.6910 4.5735 4.5735 5.1540 5.1540 5.7258 5.7258 7.3513 7.3513 10.4154 10.4154 11.0353 11.0353 12.5430 12.5430 k = 0.5843-0.1333-0.9340 ( 10006 PWs) bands (ev): -38.8706 -38.8706 -8.2262 -8.2262 -8.1646 -8.1646 -7.4264 -7.4264 -7.3373 -7.3373 -7.2592 -7.2592 -5.2847 -5.2847 -4.7830 -4.7830 1.0798 1.0798 2.3486 2.3486 3.7631 3.7631 4.5780 4.5780 5.2295 5.2295 5.7902 5.7902 7.2970 7.2970 10.3447 10.3447 11.0559 11.0559 12.4254 12.4254 k = 0.5782-0.1131-0.9340 ( 10006 PWs) bands (ev): -38.8706 -38.8706 -8.2281 -8.2281 -8.1628 -8.1628 -7.4282 -7.4282 -7.3337 -7.3337 -7.2586 -7.2586 -5.3048 -5.3048 -4.7766 -4.7766 1.0638 1.0638 2.3165 2.3165 3.8363 3.8363 4.5736 4.5736 5.3160 5.3160 5.8516 5.8516 7.2430 7.2430 10.2724 10.2724 11.0775 11.0775 12.3095 12.3095 k = 0.5722-0.0930-0.9340 ( 10004 PWs) bands (ev): -38.8706 -38.8706 -8.2300 -8.2300 -8.1611 -8.1611 -7.4298 -7.4298 -7.3303 -7.3303 -7.2579 -7.2579 -5.3240 -5.3240 -4.7710 -4.7710 1.0487 1.0487 2.2866 2.2866 3.9096 3.9096 4.5644 4.5644 5.4086 5.4086 5.9100 5.9100 7.1896 7.1896 10.1985 10.1985 11.0998 11.0998 12.1972 12.1972 k = 0.5662-0.0728-0.9340 ( 10008 PWs) bands (ev): -38.8706 -38.8706 -8.2317 -8.2317 -8.1596 -8.1596 -7.4313 -7.4313 -7.3271 -7.3271 -7.2572 -7.2572 -5.3421 -5.3421 -4.7660 -4.7660 1.0345 1.0345 2.2590 2.2590 3.9822 3.9822 4.5533 4.5533 5.5037 5.5037 5.9653 5.9653 7.1370 7.1370 10.1233 10.1233 11.1225 11.1225 12.0901 12.0901 k = 0.5602-0.0526-0.9340 ( 10006 PWs) bands (ev): -38.8706 -38.8706 -8.2333 -8.2333 -8.1581 -8.1581 -7.4327 -7.4327 -7.3241 -7.3241 -7.2565 -7.2565 -5.3589 -5.3589 -4.7616 -4.7616 1.0214 1.0214 2.2337 2.2337 4.0528 4.0528 4.5425 4.5425 5.5985 5.5985 6.0174 6.0174 7.0857 7.0857 10.0472 10.0472 11.1456 11.1456 11.9894 11.9894 k = 0.5542-0.0324-0.9340 ( 10006 PWs) bands (ev): -38.8706 -38.8706 -8.2348 -8.2348 -8.1568 -8.1568 -7.4339 -7.4339 -7.3213 -7.3213 -7.2557 -7.2557 -5.3745 -5.3745 -4.7578 -4.7578 1.0092 1.0092 2.2107 2.2107 4.1197 4.1197 4.5337 4.5337 5.6902 5.6902 6.0667 6.0667 7.0361 7.0361 9.9711 9.9711 11.1687 11.1687 11.8957 11.8957 k = 0.5481-0.0123-0.9340 ( 10006 PWs) bands (ev): -38.8706 -38.8706 -8.2362 -8.2362 -8.1556 -8.1556 -7.4351 -7.4351 -7.3188 -7.3188 -7.2549 -7.2549 -5.3886 -5.3886 -4.7545 -4.7545 0.9983 0.9983 2.1901 2.1901 4.1811 4.1811 4.5285 4.5285 5.7763 5.7763 6.1136 6.1136 6.9890 6.9890 9.8958 9.8958 11.1915 11.1915 11.8097 11.8097 k = 0.5421 0.0079-0.9340 ( 10012 PWs) bands (ev): -38.8706 -38.8706 -8.2374 -8.2374 -8.1545 -8.1545 -7.4361 -7.4361 -7.3166 -7.3166 -7.2541 -7.2541 -5.4013 -5.4013 -4.7516 -4.7516 0.9885 0.9885 2.1719 2.1719 4.2344 4.2344 4.5288 4.5288 5.8541 5.8541 6.1587 6.1587 6.9451 6.9451 9.8227 9.8227 11.2139 11.2139 11.7312 11.7312 k = 0.5361 0.0281-0.9340 ( 10000 PWs) bands (ev): -38.8706 -38.8706 -8.2385 -8.2385 -8.1536 -8.1536 -7.4369 -7.4369 -7.3147 -7.3147 -7.2534 -7.2534 -5.4125 -5.4125 -4.7493 -4.7493 0.9799 0.9799 2.1561 2.1561 4.2770 4.2770 4.5364 4.5364 5.9213 5.9213 6.2025 6.2025 6.9051 6.9051 9.7534 9.7534 11.2356 11.2356 11.6604 11.6604 k = 0.5301 0.0483-0.9340 ( 9992 PWs) bands (ev): -38.8706 -38.8706 -8.2394 -8.2394 -8.1528 -8.1528 -7.4377 -7.4377 -7.3131 -7.3131 -7.2527 -7.2527 -5.4221 -5.4221 -4.7473 -4.7473 0.9726 0.9726 2.1427 2.1427 4.3073 4.3073 4.5515 4.5515 5.9761 5.9761 6.2450 6.2450 6.8700 6.8700 9.6899 9.6899 11.2567 11.2567 11.5972 11.5972 k = 0.5241 0.0684-0.9340 ( 9996 PWs) bands (ev): -38.8706 -38.8706 -8.2401 -8.2401 -8.1521 -8.1521 -7.4383 -7.4383 -7.3117 -7.3117 -7.2521 -7.2521 -5.4299 -5.4299 -4.7457 -4.7457 0.9665 0.9665 2.1317 2.1317 4.3263 4.3263 4.5722 4.5722 6.0178 6.0178 6.2849 6.2849 6.8406 6.8406 9.6340 9.6340 11.2773 11.2773 11.5414 11.5414 k = 0.5181 0.0886-0.9340 ( 9998 PWs) bands (ev): -38.8706 -38.8706 -8.2407 -8.2407 -8.1516 -8.1516 -7.4387 -7.4387 -7.3107 -7.3107 -7.2516 -7.2516 -5.4361 -5.4361 -4.7445 -4.7445 0.9618 0.9618 2.1232 2.1232 4.3370 4.3370 4.5940 4.5940 6.0476 6.0476 6.3199 6.3199 6.8174 6.8174 9.5878 9.5878 11.2976 11.2976 11.4933 11.4933 k = 0.5120 0.1088-0.9340 ( 10002 PWs) bands (ev): -38.8706 -38.8706 -8.2412 -8.2412 -8.1513 -8.1513 -7.4391 -7.4391 -7.3100 -7.3100 -7.2512 -7.2512 -5.4406 -5.4406 -4.7437 -4.7437 0.9584 0.9584 2.1170 2.1170 4.3425 4.3425 4.6128 4.6128 6.0671 6.0671 6.3472 6.3472 6.8008 6.8008 9.5532 9.5532 11.3175 11.3175 11.4529 11.4529 k = 0.5060 0.1290-0.9340 ( 10010 PWs) bands (ev): -38.8706 -38.8706 -8.2414 -8.2414 -8.1510 -8.1510 -7.4393 -7.4393 -7.3095 -7.3095 -7.2509 -7.2509 -5.4433 -5.4433 -4.7432 -4.7432 0.9564 0.9564 2.1134 2.1134 4.3450 4.3450 4.6254 4.6254 6.0779 6.0779 6.3646 6.3646 6.7909 6.7909 9.5317 9.5317 11.3360 11.3360 11.4221 11.4221 k = 0.5000 0.1491-0.9340 ( 10006 PWs) bands (ev): -38.8706 -38.8706 -8.2415 -8.2415 -8.1510 -8.1510 -7.4394 -7.4394 -7.3094 -7.3094 -7.2509 -7.2509 -5.4442 -5.4442 -4.7430 -4.7430 0.9557 0.9557 2.1121 2.1121 4.3457 4.3457 4.6297 4.6297 6.0814 6.0814 6.3706 6.3706 6.7876 6.7876 9.5245 9.5245 11.3456 11.3456 11.4083 11.4083 k = 0.5000 0.1491-0.9340 ( 10006 PWs) bands (ev): -38.8706 -38.8706 -8.2415 -8.2415 -8.1510 -8.1510 -7.4394 -7.4394 -7.3094 -7.3094 -7.2509 -7.2509 -5.4442 -5.4442 -4.7430 -4.7430 0.9557 0.9557 2.1121 2.1121 4.3457 4.3457 4.6297 4.6297 6.0814 6.0814 6.3706 6.3706 6.7876 6.7876 9.5245 9.5245 11.3456 11.3456 11.4083 11.4083 k = 0.5174 0.1543-0.9238 ( 10008 PWs) bands (ev): -38.8706 -38.8706 -8.2415 -8.2415 -8.1510 -8.1510 -7.4394 -7.4394 -7.3094 -7.3094 -7.2509 -7.2509 -5.4434 -5.4434 -4.7443 -4.7443 0.9563 0.9563 2.1148 2.1148 4.3445 4.3445 4.6299 4.6299 6.0753 6.0753 6.3657 6.3657 6.7910 6.7910 9.5336 9.5336 11.3474 11.3474 11.4106 11.4106 k = 0.5348 0.1595-0.9137 ( 10000 PWs) bands (ev): -38.8706 -38.8706 -8.2415 -8.2415 -8.1510 -8.1510 -7.4394 -7.4394 -7.3094 -7.3094 -7.2509 -7.2509 -5.4412 -5.4412 -4.7479 -4.7479 0.9582 0.9582 2.1229 2.1229 4.3409 4.3409 4.6304 4.6304 6.0564 6.0564 6.3517 6.3517 6.8013 6.8013 9.5608 9.5608 11.3523 11.3523 11.4175 11.4175 k = 0.5522 0.1647-0.9036 ( 10006 PWs) bands (ev): -38.8706 -38.8706 -8.2416 -8.2416 -8.1510 -8.1510 -7.4395 -7.4395 -7.3094 -7.3094 -7.2509 -7.2509 -5.4375 -5.4375 -4.7540 -4.7540 0.9613 0.9613 2.1362 2.1362 4.3348 4.3348 4.6317 4.6317 6.0242 6.0242 6.3303 6.3303 6.8183 6.8183 9.6048 9.6048 11.3589 11.3589 11.4296 11.4296 k = 0.5695 0.1699-0.8934 ( 10010 PWs) bands (ev): -38.8706 -38.8706 -8.2416 -8.2416 -8.1510 -8.1510 -7.4397 -7.4397 -7.3095 -7.3095 -7.2510 -7.2510 -5.4323 -5.4323 -4.7623 -4.7623 0.9657 0.9657 2.1546 2.1546 4.3262 4.3262 4.6341 4.6341 5.9779 5.9779 6.3038 6.3038 6.8418 6.8418 9.6639 9.6639 11.3649 11.3649 11.4475 11.4475 k = 0.5869 0.1751-0.8833 ( 10000 PWs) bands (ev): -38.8706 -38.8706 -8.2417 -8.2417 -8.1510 -8.1510 -7.4398 -7.4398 -7.3095 -7.3095 -7.2510 -7.2510 -5.4258 -5.4258 -4.7730 -4.7730 0.9715 0.9715 2.1778 2.1778 4.3150 4.3150 4.6382 4.6382 5.9173 5.9173 6.2740 6.2740 6.8715 6.8715 9.7361 9.7361 11.3682 11.3682 11.4714 11.4714 k = 0.6043 0.1803-0.8732 ( 9995 PWs) bands (ev): -38.8706 -38.8706 -8.2417 -8.2417 -8.1510 -8.1510 -7.4400 -7.4400 -7.3096 -7.3096 -7.2511 -7.2511 -5.4179 -5.4179 -4.7858 -4.7858 0.9786 0.9786 2.2056 2.2056 4.3013 4.3013 4.6442 4.6442 5.8433 5.8433 6.2424 6.2424 6.9069 6.9069 9.8189 9.8189 11.3674 11.3674 11.5010 11.5010 k = 0.6217 0.1855-0.8630 ( 10003 PWs) bands (ev): -38.8706 -38.8706 -8.2418 -8.2418 -8.1511 -8.1511 -7.4402 -7.4402 -7.3096 -7.3096 -7.2512 -7.2512 -5.4087 -5.4087 -4.8006 -4.8006 0.9870 0.9870 2.2377 2.2377 4.2856 4.2856 4.6526 4.6526 5.7574 5.7574 6.2092 6.2092 6.9476 6.9476 9.9099 9.9099 11.3627 11.3627 11.5354 11.5354 k = 0.6391 0.1906-0.8529 ( 9999 PWs) bands (ev): -38.8706 -38.8706 -8.2418 -8.2418 -8.1511 -8.1511 -7.4404 -7.4404 -7.3097 -7.3097 -7.2513 -7.2513 -5.3983 -5.3983 -4.8174 -4.8174 0.9969 0.9969 2.2735 2.2735 4.2684 4.2684 4.6635 4.6635 5.6615 5.6615 6.1748 6.1748 6.9929 6.9929 10.0063 10.0063 11.3555 11.3555 11.5738 11.5738 k = 0.6565 0.1958-0.8428 ( 10000 PWs) bands (ev): -38.8706 -38.8706 -8.2419 -8.2419 -8.1511 -8.1511 -7.4407 -7.4407 -7.3097 -7.3097 -7.2514 -7.2514 -5.3868 -5.3868 -4.8358 -4.8358 1.0082 1.0082 2.3126 2.3126 4.2502 4.2502 4.6770 4.6770 5.5575 5.5575 6.1390 6.1390 7.0424 7.0424 10.1053 10.1053 11.3480 11.3480 11.6158 11.6158 k = 0.6565 0.1958-0.8428 ( 10000 PWs) bands (ev): -38.8706 -38.8706 -8.2419 -8.2419 -8.1511 -8.1511 -7.4407 -7.4407 -7.3097 -7.3097 -7.2514 -7.2514 -5.3868 -5.3868 -4.8358 -4.8358 1.0082 1.0082 2.3126 2.3126 4.2502 4.2502 4.6770 4.6770 5.5575 5.5575 6.1390 6.1390 7.0424 7.0424 10.1053 10.1053 11.3480 11.3480 11.6158 11.6158 k = 0.6529 0.1948-0.8215 ( 9998 PWs) bands (ev): -38.8706 -38.8706 -8.2413 -8.2413 -8.1512 -8.1512 -7.4404 -7.4404 -7.3098 -7.3098 -7.2517 -7.2517 -5.3844 -5.3844 -4.8563 -4.8563 1.0092 1.0092 2.3484 2.3484 4.2944 4.2944 4.6879 4.6879 5.5054 5.5054 6.1427 6.1427 7.0325 7.0325 10.1370 10.1370 11.3621 11.3621 11.6158 11.6158 k = 0.6494 0.1937-0.8003 ( 9998 PWs) bands (ev): -38.8707 -38.8707 -8.2406 -8.2406 -8.1512 -8.1512 -7.4399 -7.4399 -7.3098 -7.3098 -7.2522 -7.2522 -5.3845 -5.3845 -4.8789 -4.8789 1.0142 1.0142 2.3895 2.3895 4.3362 4.3362 4.7015 4.7015 5.4527 5.4527 6.1478 6.1478 7.0293 7.0293 10.1697 10.1697 11.3792 11.3792 11.6213 11.6213 k = 0.6458 0.1926-0.7791 ( 10001 PWs) bands (ev): -38.8707 -38.8707 -8.2397 -8.2397 -8.1512 -8.1512 -7.4392 -7.4392 -7.3099 -7.3099 -7.2527 -7.2527 -5.3871 -5.3871 -4.9035 -4.9035 1.0233 1.0233 2.4357 2.4357 4.3753 4.3753 4.7176 4.7176 5.4000 5.4000 6.1544 6.1544 7.0332 7.0332 10.2035 10.2035 11.3990 11.3990 11.6321 11.6321 k = 0.6423 0.1916-0.7579 ( 9994 PWs) bands (ev): -38.8707 -38.8707 -8.2386 -8.2386 -8.1513 -8.1513 -7.4384 -7.4384 -7.3100 -7.3100 -7.2534 -7.2534 -5.3921 -5.3921 -4.9300 -4.9300 1.0363 1.0363 2.4868 2.4868 4.4115 4.4115 4.7359 4.7359 5.3477 5.3477 6.1623 6.1623 7.0447 7.0447 10.2383 10.2383 11.4211 11.4211 11.6479 11.6479 k = 0.6387 0.1905-0.7366 ( 9998 PWs) bands (ev): -38.8707 -38.8707 -8.2373 -8.2373 -8.1514 -8.1514 -7.4374 -7.4374 -7.3101 -7.3101 -7.2541 -7.2541 -5.3994 -5.3994 -4.9581 -4.9581 1.0532 1.0532 2.5426 2.5426 4.4449 4.4449 4.7560 4.7560 5.2961 5.2961 6.1715 6.1715 7.0640 7.0640 10.2741 10.2741 11.4453 11.4453 11.6676 11.6676 k = 0.6351 0.1895-0.7154 ( 9992 PWs) bands (ev): -38.8707 -38.8707 -8.2359 -8.2359 -8.1514 -8.1514 -7.4362 -7.4362 -7.3102 -7.3102 -7.2549 -7.2549 -5.4089 -5.4089 -4.9878 -4.9878 1.0737 1.0737 2.6027 2.6027 4.4755 4.4755 4.7774 4.7774 5.2457 5.2457 6.1818 6.1818 7.0912 7.0912 10.3108 10.3108 11.4715 11.4715 11.6902 11.6902 k = 0.6316 0.1884-0.6942 ( 9994 PWs) bands (ev): -38.8707 -38.8707 -8.2342 -8.2342 -8.1515 -8.1515 -7.4349 -7.4349 -7.3104 -7.3104 -7.2558 -7.2558 -5.4207 -5.4207 -5.0189 -5.0189 1.0976 1.0976 2.6671 2.6671 4.5034 4.5034 4.7997 4.7997 5.1972 5.1972 6.1933 6.1933 7.1264 7.1264 10.3485 10.3485 11.4998 11.4998 11.7144 11.7144 k = 0.6280 0.1873-0.6729 ( 9997 PWs) bands (ev): -38.8707 -38.8707 -8.2325 -8.2325 -8.1516 -8.1516 -7.4334 -7.4334 -7.3105 -7.3105 -7.2568 -7.2568 -5.4345 -5.4345 -5.0512 -5.0512 1.1247 1.1247 2.7353 2.7353 4.5289 4.5289 4.8223 4.8223 5.1513 5.1513 6.2058 6.2058 7.1697 7.1697 10.3871 10.3871 11.5303 11.5303 11.7393 11.7393 k = 0.6245 0.1863-0.6517 ( 10013 PWs) bands (ev): -38.8708 -38.8708 -8.2306 -8.2306 -8.1517 -8.1517 -7.4317 -7.4317 -7.3106 -7.3106 -7.2579 -7.2579 -5.4503 -5.4503 -5.0846 -5.0846 1.1546 1.1546 2.8072 2.8072 4.5519 4.5519 4.8446 4.8446 5.1089 5.1089 6.2193 6.2193 7.2209 7.2209 10.4267 10.4267 11.5629 11.5629 11.7643 11.7643 k = 0.6209 0.1852-0.6305 ( 10016 PWs) bands (ev): -38.8708 -38.8708 -8.2285 -8.2285 -8.1518 -8.1518 -7.4298 -7.4298 -7.3108 -7.3108 -7.2590 -7.2590 -5.4679 -5.4679 -5.1188 -5.1188 1.1872 1.1872 2.8824 2.8824 4.5722 4.5722 4.8658 4.8658 5.0718 5.0718 6.2336 6.2336 7.2797 7.2797 10.4673 10.4673 11.5979 11.5979 11.7897 11.7897 k = 0.6174 0.1842-0.6093 ( 10012 PWs) bands (ev): -38.8708 -38.8708 -8.2263 -8.2263 -8.1519 -8.1519 -7.4278 -7.4278 -7.3109 -7.3109 -7.2601 -7.2601 -5.4871 -5.4871 -5.1538 -5.1538 1.2219 1.2219 2.9605 2.9605 4.5893 4.5893 4.8844 4.8844 5.0426 5.0426 6.2486 6.2486 7.3458 7.3458 10.5088 10.5088 11.6350 11.6350 11.8156 11.8156 k = 0.6138 0.1831-0.5880 ( 10004 PWs) bands (ev): -38.8708 -38.8708 -8.2241 -8.2241 -8.1519 -8.1519 -7.4255 -7.4255 -7.3110 -7.3110 -7.2614 -7.2614 -5.5079 -5.5079 -5.1894 -5.1894 1.2585 1.2585 3.0411 3.0411 4.6024 4.6024 4.8978 4.8978 5.0255 5.0255 6.2644 6.2644 7.4189 7.4189 10.5511 10.5511 11.6741 11.6741 11.8425 11.8425 k = 0.6102 0.1820-0.5668 ( 10004 PWs) bands (ev): -38.8708 -38.8708 -8.2217 -8.2217 -8.1520 -8.1520 -7.4231 -7.4231 -7.3112 -7.3112 -7.2626 -7.2626 -5.5300 -5.5300 -5.2254 -5.2254 1.2965 1.2965 3.1239 3.1239 4.6105 4.6105 4.9039 4.9039 5.0243 5.0243 6.2807 6.2807 7.4984 7.4984 10.5941 10.5941 11.7149 11.7149 11.8706 11.8706 k = 0.6067 0.1810-0.5456 ( 10000 PWs) bands (ev): -38.8709 -38.8709 -8.2192 -8.2192 -8.1521 -8.1521 -7.4205 -7.4205 -7.3113 -7.3113 -7.2639 -7.2639 -5.5534 -5.5534 -5.2618 -5.2618 1.3355 1.3355 3.2084 3.2084 4.6125 4.6125 4.9061 4.9061 5.0377 5.0377 6.2974 6.2974 7.5839 7.5839 10.6377 10.6377 11.7568 11.7568 11.9001 11.9001 k = 0.6031 0.1799-0.5244 ( 9996 PWs) bands (ev): -38.8709 -38.8709 -8.2167 -8.2167 -8.1522 -8.1522 -7.4177 -7.4177 -7.3114 -7.3114 -7.2652 -7.2652 -5.5778 -5.5778 -5.2983 -5.2983 1.3752 1.3752 3.2939 3.2939 4.6083 4.6083 4.9105 4.9105 5.0607 5.0607 6.3145 6.3145 7.6748 7.6748 10.6816 10.6816 11.7993 11.7993 11.9315 11.9315 k = 0.5996 0.1789-0.5031 ( 9994 PWs) bands (ev): -38.8709 -38.8709 -8.2142 -8.2142 -8.1523 -8.1523 -7.4147 -7.4147 -7.3115 -7.3115 -7.2665 -7.2665 -5.6030 -5.6030 -5.3348 -5.3348 1.4151 1.4151 3.3798 3.3798 4.5987 4.5987 4.9210 4.9210 5.0896 5.0896 6.3319 6.3319 7.7706 7.7706 10.7257 10.7257 11.8412 11.8412 11.9651 11.9651 k = 0.5960 0.1778-0.4819 ( 9997 PWs) bands (ev): -38.8709 -38.8709 -8.2116 -8.2116 -8.1523 -8.1523 -7.4116 -7.4116 -7.3116 -7.3116 -7.2678 -7.2678 -5.6289 -5.6289 -5.3713 -5.3713 1.4549 1.4549 3.4652 3.4652 4.5860 4.5860 4.9385 4.9385 5.1226 5.1226 6.3493 6.3493 7.8707 7.8707 10.7697 10.7697 11.8816 11.8816 12.0010 12.0010 k = 0.5925 0.1767-0.4607 ( 10001 PWs) bands (ev): -38.8710 -38.8710 -8.2090 -8.2090 -8.1523 -8.1523 -7.4083 -7.4083 -7.3117 -7.3117 -7.2690 -7.2690 -5.6554 -5.6554 -5.4076 -5.4076 1.4941 1.4941 3.5488 3.5488 4.5728 4.5728 4.9625 4.9625 5.1588 5.1588 6.3668 6.3668 7.9745 7.9745 10.8130 10.8130 11.9196 11.9196 12.0394 12.0394 k = 0.5889 0.1757-0.4394 ( 10005 PWs) bands (ev): -38.8710 -38.8710 -8.2064 -8.2064 -8.1523 -8.1523 -7.4048 -7.4048 -7.3118 -7.3118 -7.2703 -7.2703 -5.6822 -5.6822 -5.4436 -5.4436 1.5324 1.5324 3.6293 3.6293 4.5619 4.5619 4.9924 4.9924 5.1978 5.1978 6.3842 6.3842 8.0815 8.0815 10.8554 10.8554 11.9545 11.9545 12.0793 12.0793 k = 0.5854 0.1746-0.4182 ( 10007 PWs) bands (ev): -38.8710 -38.8710 -8.2039 -8.2039 -8.1523 -8.1523 -7.4012 -7.4012 -7.3119 -7.3119 -7.2716 -7.2716 -5.7092 -5.7092 -5.4792 -5.4792 1.5696 1.5696 3.7048 3.7048 4.5561 4.5561 5.0273 5.0273 5.2396 5.2396 6.4013 6.4013 8.1911 8.1911 10.8962 10.8962 11.9860 11.9860 12.1194 12.1194 k = 0.5818 0.1735-0.3970 ( 10012 PWs) bands (ev): -38.8711 -38.8711 -8.2014 -8.2014 -8.1522 -8.1522 -7.3974 -7.3974 -7.3119 -7.3119 -7.2728 -7.2728 -5.7363 -5.7363 -5.5143 -5.5143 1.6052 1.6052 3.7729 3.7729 4.5583 4.5583 5.0667 5.0667 5.2840 5.2840 6.4180 6.4180 8.3026 8.3026 10.9349 10.9349 12.0138 12.0138 12.1575 12.1575 k = 0.5782 0.1725-0.3758 ( 10017 PWs) bands (ev): -38.8711 -38.8711 -8.1989 -8.1989 -8.1521 -8.1521 -7.3935 -7.3935 -7.3118 -7.3118 -7.2740 -7.2740 -5.7632 -5.7632 -5.5489 -5.5489 1.6390 1.6390 3.8310 3.8310 4.5716 4.5716 5.1102 5.1102 5.3310 5.3310 6.4342 6.4342 8.4153 8.4153 10.9706 10.9706 12.0375 12.0375 12.1911 12.1911 k = 0.5747 0.1714-0.3545 ( 10012 PWs) bands (ev): -38.8711 -38.8711 -8.1966 -8.1966 -8.1519 -8.1519 -7.3896 -7.3896 -7.3118 -7.3118 -7.2751 -7.2751 -5.7899 -5.7899 -5.5828 -5.5828 1.6709 1.6709 3.8770 3.8770 4.5983 4.5983 5.1572 5.1572 5.3808 5.3808 6.4498 6.4498 8.5286 8.5286 11.0026 11.0026 12.0559 12.0559 12.2177 12.2177 k = 0.5711 0.1704-0.3333 ( 10010 PWs) bands (ev): -38.8711 -38.8711 -8.1944 -8.1944 -8.1517 -8.1517 -7.3855 -7.3855 -7.3116 -7.3116 -7.2762 -7.2762 -5.8161 -5.8161 -5.6160 -5.6160 1.7007 1.7007 3.9096 3.9096 4.6395 4.6395 5.2071 5.2071 5.4333 5.4333 6.4646 6.4646 8.6416 8.6416 11.0299 11.0299 12.0668 12.0668 12.2359 12.2359 k = 0.5676 0.1693-0.3121 ( 10011 PWs) bands (ev): -38.8712 -38.8712 -8.1923 -8.1923 -8.1514 -8.1514 -7.3815 -7.3815 -7.3114 -7.3114 -7.2772 -7.2772 -5.8418 -5.8418 -5.6483 -5.6483 1.7283 1.7283 3.9296 3.9296 4.6949 4.6949 5.2595 5.2595 5.4888 5.4888 6.4784 6.4784 8.7535 8.7535 11.0515 11.0515 12.0668 12.0668 12.2468 12.2468 k = 0.5640 0.1682-0.2909 ( 10003 PWs) bands (ev): -38.8712 -38.8712 -8.1903 -8.1903 -8.1510 -8.1510 -7.3775 -7.3775 -7.3111 -7.3111 -7.2781 -7.2781 -5.8668 -5.8668 -5.6797 -5.6797 1.7537 1.7537 3.9388 3.9388 4.7623 4.7623 5.3135 5.3135 5.5473 5.5473 6.4912 6.4912 8.8632 8.8632 11.0660 11.0660 12.0524 12.0524 12.2541 12.2541 k = 0.5605 0.1672-0.2696 ( 10001 PWs) bands (ev): -38.8712 -38.8712 -8.1885 -8.1885 -8.1506 -8.1506 -7.3735 -7.3735 -7.3107 -7.3107 -7.2790 -7.2790 -5.8911 -5.8911 -5.7101 -5.7101 1.7768 1.7768 3.9397 3.9397 4.8392 4.8392 5.3686 5.3686 5.6088 5.6088 6.5028 6.5028 8.9696 8.9696 11.0721 11.0721 12.0225 12.0225 12.2616 12.2616 k = 0.5569 0.1661-0.2484 ( 9993 PWs) bands (ev): -38.8712 -38.8712 -8.1868 -8.1868 -8.1501 -8.1501 -7.3696 -7.3696 -7.3101 -7.3101 -7.2798 -7.2798 -5.9144 -5.9144 -5.7394 -5.7394 1.7976 1.7976 3.9346 3.9346 4.9230 4.9230 5.4241 5.4241 5.6732 5.6732 6.5131 6.5131 9.0715 9.0715 11.0683 11.0683 11.9806 11.9806 12.2707 12.2707 k = 0.5533 0.1651-0.2272 ( 9984 PWs) bands (ev): -38.8713 -38.8713 -8.1853 -8.1853 -8.1495 -8.1495 -7.3659 -7.3659 -7.3093 -7.3093 -7.2806 -7.2806 -5.9368 -5.9368 -5.7676 -5.7676 1.8163 1.8163 3.9255 3.9255 5.0115 5.0115 5.4795 5.4795 5.7402 5.7402 6.5221 6.5221 9.1676 9.1676 11.0530 11.0530 11.9330 11.9330 12.2811 12.2811 k = 0.5498 0.1640-0.2060 ( 9995 PWs) bands (ev): -38.8713 -38.8713 -8.1840 -8.1840 -8.1488 -8.1488 -7.3624 -7.3624 -7.3084 -7.3084 -7.2812 -7.2812 -5.9581 -5.9581 -5.7945 -5.7945 1.8329 1.8329 3.9139 3.9139 5.1030 5.1030 5.5344 5.5344 5.8094 5.8094 6.5296 6.5296 9.2563 9.2563 11.0250 11.0250 11.8864 11.8864 12.2920 12.2920 k = 0.5462 0.1629-0.1847 ( 9986 PWs) bands (ev): -38.8713 -38.8713 -8.1829 -8.1829 -8.1481 -8.1481 -7.3592 -7.3592 -7.3072 -7.3072 -7.2818 -7.2818 -5.9782 -5.9782 -5.8201 -5.8201 1.8475 1.8475 3.9009 3.9009 5.1957 5.1957 5.5886 5.5886 5.8799 5.8799 6.5357 6.5357 9.3362 9.3362 10.9835 10.9835 11.8471 11.8472 12.3027 12.3027 k = 0.5427 0.1619-0.1635 ( 9978 PWs) bands (ev): -38.8713 -38.8713 -8.1819 -8.1819 -8.1474 -8.1474 -7.3563 -7.3563 -7.3058 -7.3058 -7.2824 -7.2824 -5.9971 -5.9971 -5.8442 -5.8442 1.8604 1.8604 3.8872 3.8872 5.2884 5.2884 5.6420 5.6420 5.9509 5.9509 6.5403 6.5403 9.4060 9.4060 10.9289 10.9289 11.8197 11.8197 12.3130 12.3130 k = 0.5391 0.1608-0.1423 ( 9983 PWs) bands (ev): -38.8713 -38.8713 -8.1811 -8.1811 -8.1466 -8.1466 -7.3538 -7.3538 -7.3041 -7.3041 -7.2829 -7.2829 -6.0147 -6.0147 -5.8669 -5.8669 1.8715 1.8715 3.8734 3.8734 5.3797 5.3797 5.6947 5.6947 6.0211 6.0211 6.5436 6.5436 9.4645 9.4645 10.8630 10.8630 11.8068 11.8068 12.3227 12.3227 k = 0.5356 0.1598-0.1210 ( 9981 PWs) bands (ev): -38.8714 -38.8714 -8.1804 -8.1804 -8.1458 -8.1458 -7.3516 -7.3516 -7.3023 -7.3023 -7.2833 -7.2833 -6.0309 -6.0309 -5.8879 -5.8879 1.8811 1.8811 3.8599 3.8599 5.4680 5.4680 5.7470 5.7470 6.0892 6.0892 6.5459 6.5459 9.5112 9.5112 10.7886 10.7886 11.8091 11.8091 12.3319 12.3319 k = 0.5320 0.1587-0.0998 ( 9980 PWs) bands (ev): -38.8714 -38.8714 -8.1798 -8.1798 -8.1450 -8.1450 -7.3497 -7.3497 -7.3004 -7.3004 -7.2837 -7.2837 -6.0457 -6.0457 -5.9073 -5.9073 1.8893 1.8893 3.8471 3.8471 5.5518 5.5518 5.7993 5.7993 6.1537 6.1537 6.5475 6.5475 9.5459 9.5459 10.7092 10.7092 11.8261 11.8261 12.3408 12.3408 k = 0.5285 0.1576-0.0786 ( 9985 PWs) bands (ev): -38.8714 -38.8714 -8.1793 -8.1793 -8.1443 -8.1443 -7.3482 -7.3482 -7.2983 -7.2983 -7.2840 -7.2840 -6.0591 -6.0591 -5.9249 -5.9249 1.8962 1.8962 3.8352 3.8352 5.6291 5.6291 5.8520 5.8520 6.2126 6.2126 6.5492 6.5492 9.5695 9.5695 10.6282 10.6282 11.8562 11.8562 12.3498 12.3498 k = 0.5249 0.1566-0.0574 ( 9992 PWs) bands (ev): -38.8714 -38.8714 -8.1789 -8.1789 -8.1436 -8.1436 -7.3470 -7.3470 -7.2963 -7.2963 -7.2842 -7.2842 -6.0709 -6.0709 -5.9406 -5.9406 1.9020 1.9020 3.8243 3.8243 5.6981 5.6981 5.9057 5.9057 6.2638 6.2638 6.5521 6.5521 9.5832 9.5832 10.5487 10.5487 11.8969 11.8969 12.3592 12.3592 k = 0.5213 0.1555-0.0361 ( 9998 PWs) bands (ev): -38.8714 -38.8714 -8.1786 -8.1786 -8.1430 -8.1430 -7.3461 -7.3461 -7.2943 -7.2943 -7.2844 -7.2844 -6.0812 -6.0812 -5.9544 -5.9544 1.9067 1.9067 3.8147 3.8147 5.7574 5.7574 5.9604 5.9604 6.3047 6.3047 6.5576 6.5576 9.5890 9.5890 10.4737 10.4737 11.9451 11.9451 12.3699 12.3699 k = 0.5178 0.1545-0.0149 ( 10006 PWs) bands (ev): -38.8714 -38.8714 -8.1784 -8.1784 -8.1425 -8.1425 -7.3454 -7.3454 -7.2926 -7.2926 -7.2846 -7.2846 -6.0900 -6.0900 -5.9663 -5.9663 1.9106 1.9106 3.8064 3.8064 5.8064 5.8064 6.0149 6.0149 6.3332 6.3332 6.5669 6.5669 9.5889 9.5889 10.4057 10.4057 11.9972 11.9972 12.3827 12.3827 k = 0.5142 0.1534 0.0063 ( 10008 PWs) bands (ev): -38.8714 -38.8714 -8.1782 -8.1782 -8.1420 -8.1420 -7.3448 -7.3448 -7.2910 -7.2910 -7.2847 -7.2847 -6.0972 -6.0972 -5.9760 -5.9760 1.9136 1.9136 3.7995 3.7995 5.8454 5.8454 6.0673 6.0673 6.3487 6.3487 6.5797 6.5797 9.5851 9.5851 10.3468 10.3468 12.0486 12.0486 12.3992 12.3992 k = 0.5107 0.1523 0.0275 ( 10008 PWs) bands (ev): -38.8714 -38.8714 -8.1780 -8.1780 -8.1416 -8.1416 -7.3444 -7.3444 -7.2898 -7.2898 -7.2848 -7.2848 -6.1028 -6.1028 -5.9837 -5.9837 1.9159 1.9159 3.7941 3.7941 5.8752 5.8752 6.1149 6.1149 6.3530 6.3530 6.5941 6.5941 9.5798 9.5798 10.2988 10.2988 12.0947 12.0947 12.4209 12.4209 k = 0.5071 0.1513 0.0488 ( 10004 PWs) bands (ev): -38.8714 -38.8714 -8.1779 -8.1779 -8.1414 -8.1414 -7.3441 -7.3441 -7.2889 -7.2889 -7.2848 -7.2848 -6.1068 -6.1068 -5.9892 -5.9892 1.9174 1.9174 3.7901 3.7901 5.8961 5.8961 6.1545 6.1545 6.3496 6.3496 6.6069 6.6069 9.5747 9.5747 10.2634 10.2634 12.1306 12.1306 12.4495 12.4495 k = 0.5036 0.1502 0.0700 ( 10010 PWs) bands (ev): -38.8714 -38.8714 -8.1779 -8.1779 -8.1412 -8.1412 -7.3440 -7.3440 -7.2883 -7.2883 -7.2848 -7.2848 -6.1092 -6.1092 -5.9925 -5.9925 1.9184 1.9184 3.7878 3.7878 5.9086 5.9086 6.1822 6.1822 6.3435 6.3435 6.6157 6.6157 9.5711 9.5711 10.2417 10.2417 12.1531 12.1531 12.4847 12.4847 k = 0.5000 0.1491 0.0912 ( 10006 PWs) bands (ev): -38.8714 -38.8714 -8.1779 -8.1779 -8.1411 -8.1411 -7.3439 -7.3439 -7.2881 -7.2881 -7.2848 -7.2848 -6.1100 -6.1100 -5.9937 -5.9937 1.9187 1.9187 3.7870 3.7870 5.9128 5.9128 6.1924 6.1924 6.3403 6.3403 6.6187 6.6187 9.5698 9.5698 10.2343 10.2343 12.1607 12.1607 12.5189 12.5189 k = 0.5000-0.7635-0.4670 ( 10038 PWs) bands (ev): -38.8706 -38.8706 -8.2446 -8.2446 -8.1514 -8.1514 -7.4447 -7.4447 -7.3103 -7.3103 -7.2513 -7.2513 -5.2328 -5.2328 -4.9940 -4.9940 1.3110 1.3110 2.5981 2.5981 3.9266 3.9266 4.2065 4.2065 5.1662 5.1662 5.3593 5.3593 7.8774 7.8774 10.5883 10.5883 12.0951 12.0951 12.7123 12.7123 k = 0.5184-0.7547-0.4616 ( 10033 PWs) bands (ev): -38.8706 -38.8706 -8.2446 -8.2446 -8.1514 -8.1514 -7.4447 -7.4447 -7.3103 -7.3103 -7.2513 -7.2513 -5.2338 -5.2338 -4.9929 -4.9929 1.3087 1.3087 2.5979 2.5979 3.9185 3.9185 4.2216 4.2216 5.1546 5.1546 5.3721 5.3721 7.8734 7.8734 10.5896 10.5896 12.0828 12.0828 12.7025 12.7025 k = 0.5368-0.7460-0.4563 ( 10029 PWs) bands (ev): -38.8706 -38.8706 -8.2446 -8.2446 -8.1514 -8.1514 -7.4446 -7.4446 -7.3103 -7.3103 -7.2513 -7.2513 -5.2369 -5.2369 -4.9897 -4.9897 1.3021 1.3021 2.5974 2.5974 3.8990 3.8990 4.2621 4.2621 5.1261 5.1261 5.4042 5.4042 7.8614 7.8614 10.5936 10.5936 12.0472 12.0472 12.6738 12.6738 k = 0.5552-0.7372-0.4509 ( 10025 PWs) bands (ev): -38.8706 -38.8706 -8.2445 -8.2445 -8.1514 -8.1514 -7.4445 -7.4445 -7.3103 -7.3103 -7.2513 -7.2513 -5.2417 -5.2417 -4.9847 -4.9847 1.2913 1.2913 2.5958 2.5958 3.8769 3.8769 4.3192 4.3192 5.0901 5.0901 5.4464 5.4464 7.8417 7.8417 10.5998 10.5998 11.9914 11.9914 12.6284 12.6284 k = 0.5736-0.7284-0.4455 ( 10015 PWs) bands (ev): -38.8706 -38.8706 -8.2444 -8.2444 -8.1514 -8.1514 -7.4444 -7.4444 -7.3102 -7.3102 -7.2513 -7.2513 -5.2482 -5.2482 -4.9779 -4.9779 1.2769 1.2769 2.5927 2.5927 3.8583 3.8583 4.3872 4.3872 5.0513 5.0513 5.4937 5.4937 7.8144 7.8144 10.6075 10.6075 11.9198 11.9198 12.5691 12.5691 k = 0.5920-0.7197-0.4402 ( 10022 PWs) bands (ev): -38.8706 -38.8706 -8.2443 -8.2443 -8.1514 -8.1514 -7.4443 -7.4443 -7.3102 -7.3102 -7.2513 -7.2513 -5.2561 -5.2561 -4.9698 -4.9698 1.2593 1.2593 2.5870 2.5870 3.8466 3.8466 4.4625 4.4625 5.0122 5.0122 5.5437 5.5437 7.7799 7.7799 10.6158 10.6158 11.8373 11.8373 12.4993 12.4993 k = 0.6105-0.7109-0.4348 ( 10020 PWs) bands (ev): -38.8706 -38.8706 -8.2442 -8.2442 -8.1514 -8.1514 -7.4441 -7.4441 -7.3102 -7.3102 -7.2513 -7.2513 -5.2650 -5.2650 -4.9605 -4.9605 1.2393 1.2393 2.5782 2.5782 3.8436 3.8436 4.5431 4.5431 4.9737 4.9737 5.5953 5.5953 7.7387 7.7387 10.6233 10.6233 11.7486 11.7486 12.4218 12.4218 k = 0.6289-0.7021-0.4294 ( 10016 PWs) bands (ev): -38.8706 -38.8706 -8.2441 -8.2441 -8.1513 -8.1513 -7.4439 -7.4439 -7.3102 -7.3102 -7.2513 -7.2513 -5.2747 -5.2747 -4.9503 -4.9503 1.2174 1.2174 2.5658 2.5658 3.8501 3.8501 4.6276 4.6276 4.9368 4.9368 5.6479 5.6479 7.6911 7.6911 10.6280 10.6280 11.6584 11.6584 12.3396 12.3396 k = 0.6473-0.6933-0.4241 ( 10016 PWs) bands (ev): -38.8706 -38.8706 -8.2439 -8.2439 -8.1513 -8.1513 -7.4436 -7.4436 -7.3101 -7.3101 -7.2513 -7.2513 -5.2851 -5.2851 -4.9395 -4.9395 1.1942 1.1942 2.5496 2.5496 3.8661 3.8661 4.7144 4.7144 4.9023 4.9023 5.7009 5.7009 7.6379 7.6379 10.6275 10.6275 11.5714 11.5714 12.2549 12.2549 k = 0.6657-0.6846-0.4187 ( 10014 PWs) bands (ev): -38.8706 -38.8706 -8.2437 -8.2437 -8.1513 -8.1513 -7.4434 -7.4434 -7.3101 -7.3101 -7.2513 -7.2513 -5.2960 -5.2960 -4.9282 -4.9282 1.1703 1.1703 2.5298 2.5298 3.8910 3.8910 4.7980 4.7980 4.8754 4.8754 5.7539 5.7539 7.5796 7.5796 10.6184 10.6184 11.4922 11.4922 12.1697 12.1697 k = 0.6841-0.6758-0.4133 ( 10018 PWs) bands (ev): -38.8706 -38.8706 -8.2435 -8.2435 -8.1513 -8.1513 -7.4431 -7.4431 -7.3100 -7.3100 -7.2513 -7.2513 -5.3072 -5.3072 -4.9165 -4.9165 1.1463 1.1463 2.5068 2.5068 3.9239 3.9239 4.8221 4.8221 4.9119 4.9119 5.8066 5.8066 7.5171 7.5171 10.5975 10.5975 11.4254 11.4254 12.0858 12.0858 k = 0.7025-0.6670-0.4080 ( 10016 PWs) bands (ev): -38.8706 -38.8706 -8.2433 -8.2433 -8.1513 -8.1513 -7.4428 -7.4428 -7.3100 -7.3100 -7.2513 -7.2513 -5.3186 -5.3186 -4.9047 -4.9047 1.1227 1.1227 2.4813 2.4813 3.9634 3.9634 4.7977 4.7977 5.0006 5.0006 5.8586 5.8586 7.4511 7.4511 10.5619 10.5619 11.3744 11.3744 12.0043 12.0043 k = 0.7209-0.6582-0.4026 ( 10013 PWs) bands (ev): -38.8706 -38.8706 -8.2431 -8.2431 -8.1512 -8.1512 -7.4425 -7.4425 -7.3099 -7.3099 -7.2513 -7.2513 -5.3302 -5.3302 -4.8928 -4.8928 1.0998 1.0998 2.4540 2.4540 4.0081 4.0081 4.7714 4.7714 5.0942 5.0942 5.9097 5.9097 7.3826 7.3826 10.5106 10.5106 11.3407 11.3407 11.9266 11.9266 k = 0.7393-0.6495-0.3972 ( 10003 PWs) bands (ev): -38.8706 -38.8706 -8.2429 -8.2429 -8.1512 -8.1512 -7.4421 -7.4421 -7.3099 -7.3099 -7.2513 -7.2513 -5.3417 -5.3417 -4.8810 -4.8810 1.0781 1.0781 2.4255 2.4255 4.0565 4.0565 4.7468 4.7468 5.1888 5.1888 5.9594 5.9594 7.3127 7.3127 10.4449 10.4449 11.3233 11.3233 11.8534 11.8534 k = 0.7577-0.6407-0.3919 ( 9992 PWs) bands (ev): -38.8706 -38.8706 -8.2426 -8.2426 -8.1512 -8.1512 -7.4418 -7.4418 -7.3099 -7.3099 -7.2513 -7.2513 -5.3532 -5.3532 -4.8693 -4.8693 1.0578 1.0578 2.3965 2.3965 4.1067 4.1067 4.7248 4.7248 5.2832 5.2832 6.0075 6.0075 7.2423 7.2423 10.3680 10.3680 11.3189 11.3189 11.7853 11.7853 k = 0.7761-0.6319-0.3865 ( 9998 PWs) bands (ev): -38.8706 -38.8706 -8.2424 -8.2424 -8.1512 -8.1512 -7.4414 -7.4414 -7.3098 -7.3098 -7.2513 -7.2513 -5.3646 -5.3646 -4.8578 -4.8578 1.0393 1.0393 2.3677 2.3677 4.1569 4.1569 4.7056 4.7056 5.3767 5.3767 6.0537 6.0537 7.1729 7.1729 10.2835 10.2835 11.3240 11.3240 11.7229 11.7229 k = 0.7945-0.6231-0.3811 ( 9999 PWs) bands (ev): -38.8706 -38.8706 -8.2421 -8.2421 -8.1511 -8.1511 -7.4410 -7.4410 -7.3098 -7.3098 -7.2514 -7.2514 -5.3758 -5.3758 -4.8466 -4.8466 1.0227 1.0227 2.3396 2.3396 4.2054 4.2054 4.6896 4.6896 5.4684 5.4684 6.0976 6.0976 7.1057 7.1057 10.1950 10.1950 11.3348 11.3348 11.6664 11.6664 k = 0.8130-0.6144-0.3758 ( 10000 PWs) bands (ev): -38.8706 -38.8706 -8.2419 -8.2419 -8.1511 -8.1511 -7.4407 -7.4407 -7.3097 -7.3097 -7.2514 -7.2514 -5.3868 -5.3868 -4.8358 -4.8358 1.0082 1.0082 2.3126 2.3126 4.2502 4.2502 4.6770 4.6770 5.5575 5.5575 6.1390 6.1390 7.0424 7.0424 10.1053 10.1053 11.3480 11.3480 11.6158 11.6158 Writing output data file LiInSe2.save init_run : 0.40s CPU 0.53s WALL ( 1 calls) electrons : 299.37s CPU 301.25s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.05s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 299.36s CPU 301.24s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.02s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.05s CPU 0.07s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.10s WALL ( 316 calls) cegterg : 262.35s CPU 263.73s WALL ( 343 calls) Called by sum_band: Called by *egterg: h_psi : 252.56s CPU 253.94s WALL ( 5931 calls) s_psi : 2.14s CPU 2.12s WALL ( 5931 calls) g_psi : 0.26s CPU 0.33s WALL ( 5272 calls) cdiaghg : 22.96s CPU 23.11s WALL ( 5588 calls) cegterg:over : 5.42s CPU 5.38s WALL ( 5272 calls) cegterg:upda : 5.72s CPU 5.72s WALL ( 5272 calls) cegterg:last : 2.73s CPU 2.76s WALL ( 975 calls) cdiaghg:chol : 1.42s CPU 1.40s WALL ( 5588 calls) cdiaghg:inve : 0.64s CPU 0.61s WALL ( 5588 calls) cdiaghg:para : 1.42s CPU 1.38s WALL ( 11176 calls) Called by h_psi: h_psi:vloc : 246.49s CPU 247.84s WALL ( 5931 calls) h_psi:vnl : 5.78s CPU 5.81s WALL ( 5931 calls) add_vuspsi : 2.58s CPU 2.61s WALL ( 5931 calls) General routines calbec : 3.18s CPU 3.18s WALL ( 5931 calls) fft : 0.01s CPU 0.02s WALL ( 15 calls) fftw : 232.52s CPU 233.63s WALL ( 454604 calls) davcio : 0.26s CPU 0.30s WALL ( 632 calls) Parallel routines fft_scatter : 40.88s CPU 41.32s WALL ( 454619 calls) PWSCF : 5m19.19s CPU 5m43.12s WALL This run was terminated on: 19:49:58 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. 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