Program PWSCF v.5.1.1 starts on 8Oct2015 at 22:24:38 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./CuAsSe2.save/ file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 37 29 8 808 546 86 Max 38 30 9 811 561 90 Sum 1823 1415 409 38857 26627 4217 bravais-lattice index = 14 lattice parameter (alat) = 13.1843 a.u. unit-cell volume = 630.1194 (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 = 46.0000 Ry charge density cutoff = 237.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.184304 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.831514 celldm(5)= 0.831514 celldm(6)= 0.831514 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.831514 0.555503 0.000000 ) a(3) = ( 0.831514 0.252201 0.494953 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.496866 -0.917265 ) b(2) = ( 0.000000 1.800169 -0.917265 ) b(3) = ( 0.000000 0.000000 2.020392 ) PseudoPot. # 1 for As read from file: /home/autes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Se read from file: /home/autes/Pseudo/Se_MT_PBE.UPF MD5 check sum: 8b5aa0a73ac3f20b8f2ba32420215307 Pseudo is Norm-conserving, Zval = 6.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1211 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 1 PseudoPot. # 3 for Cu read from file: /home/autes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) Se 6.00 78.96000 Se( 1.00) Cu 11.00 63.54600 Cu( 1.00) No symmetry 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 305 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032787 k( 2) = ( 0.0108696 -0.0162703 -0.0099703), wk = 0.0032787 k( 3) = ( 0.0217391 -0.0325406 -0.0199406), wk = 0.0032787 k( 4) = ( 0.0326087 -0.0488109 -0.0299108), wk = 0.0032787 k( 5) = ( 0.0434783 -0.0650811 -0.0398811), wk = 0.0032787 k( 6) = ( 0.0543478 -0.0813514 -0.0498514), wk = 0.0032787 k( 7) = ( 0.0652174 -0.0976217 -0.0598217), wk = 0.0032787 k( 8) = ( 0.0760870 -0.1138920 -0.0697919), wk = 0.0032787 k( 9) = ( 0.0869565 -0.1301622 -0.0797622), wk = 0.0032787 k( 10) = ( 0.0978261 -0.1464325 -0.0897325), wk = 0.0032787 k( 11) = ( 0.1086957 -0.1627028 -0.0997028), wk = 0.0032787 k( 12) = ( 0.1195652 -0.1789731 -0.1096730), wk = 0.0032787 k( 13) = ( 0.1304348 -0.1952434 -0.1196433), wk = 0.0032787 k( 14) = ( 0.1413043 -0.2115137 -0.1296136), wk = 0.0032787 k( 15) = ( 0.1521739 -0.2277839 -0.1395839), wk = 0.0032787 k( 16) = ( 0.1630435 -0.2440542 -0.1495541), wk = 0.0032787 k( 17) = ( 0.1739130 -0.2603245 -0.1595244), wk = 0.0032787 k( 18) = ( 0.1847826 -0.2765948 -0.1694947), wk = 0.0032787 k( 19) = ( 0.1956522 -0.2928651 -0.1794650), wk = 0.0032787 k( 20) = ( 0.2065217 -0.3091353 -0.1894352), wk = 0.0032787 k( 21) = ( 0.2173913 -0.3254056 -0.1994055), wk = 0.0032787 k( 22) = ( 0.2282609 -0.3416759 -0.2093758), wk = 0.0032787 k( 23) = ( 0.2391304 -0.3579462 -0.2193461), wk = 0.0032787 k( 24) = ( 0.2500000 -0.3742165 -0.2293163), wk = 0.0032787 k( 25) = ( 0.2608696 -0.3904868 -0.2392866), wk = 0.0032787 k( 26) = ( 0.2717391 -0.4067570 -0.2492569), wk = 0.0032787 k( 27) = ( 0.2826087 -0.4230273 -0.2592272), wk = 0.0032787 k( 28) = ( 0.2934783 -0.4392976 -0.2691974), wk = 0.0032787 k( 29) = ( 0.3043478 -0.4555679 -0.2791677), wk = 0.0032787 k( 30) = ( 0.3152174 -0.4718382 -0.2891380), wk = 0.0032787 k( 31) = ( 0.3260870 -0.4881084 -0.2991083), wk = 0.0032787 k( 32) = ( 0.3369565 -0.5043787 -0.3090785), wk = 0.0032787 k( 33) = ( 0.3478261 -0.5206490 -0.3190488), wk = 0.0032787 k( 34) = ( 0.3586956 -0.5369193 -0.3290191), wk = 0.0032787 k( 35) = ( 0.3695652 -0.5531896 -0.3389894), wk = 0.0032787 k( 36) = ( 0.3804348 -0.5694598 -0.3489596), wk = 0.0032787 k( 37) = ( 0.3913044 -0.5857301 -0.3589299), wk = 0.0032787 k( 38) = ( 0.4021739 -0.6020004 -0.3689002), wk = 0.0032787 k( 39) = ( 0.4130435 -0.6182707 -0.3788705), wk = 0.0032787 k( 40) = ( 0.4239130 -0.6345410 -0.3888407), wk = 0.0032787 k( 41) = ( 0.4347826 -0.6508112 -0.3988110), wk = 0.0032787 k( 42) = ( 0.4456522 -0.6670815 -0.4087813), wk = 0.0032787 k( 43) = ( 0.4565217 -0.6833518 -0.4187516), wk = 0.0032787 k( 44) = ( 0.4673913 -0.6996221 -0.4287218), wk = 0.0032787 k( 45) = ( 0.4782609 -0.7158924 -0.4386921), wk = 0.0032787 k( 46) = ( 0.4891304 -0.7321626 -0.4486624), wk = 0.0032787 k( 47) = ( 0.5000000 -0.7484329 -0.4586327), wk = 0.0032787 k( 48) = ( 0.5000000 -0.7484329 -0.4586327), wk = 0.0032787 k( 49) = ( 0.5000000 -0.7371665 -0.4770181), wk = 0.0032787 k( 50) = ( 0.5000000 -0.7259001 -0.4954036), wk = 0.0032787 k( 51) = ( 0.5000000 -0.7146337 -0.5137890), wk = 0.0032787 k( 52) = ( 0.5000000 -0.7033672 -0.5321745), wk = 0.0032787 k( 53) = ( 0.5000000 -0.6921008 -0.5505599), wk = 0.0032787 k( 54) = ( 0.5000000 -0.6808344 -0.5689453), wk = 0.0032787 k( 55) = ( 0.5000000 -0.6695680 -0.5873308), wk = 0.0032787 k( 56) = ( 0.5000000 -0.6583015 -0.6057162), wk = 0.0032787 k( 57) = ( 0.5000000 -0.6470351 -0.6241016), wk = 0.0032787 k( 58) = ( 0.5000000 -0.6357687 -0.6424871), wk = 0.0032787 k( 59) = ( 0.5000000 -0.6245022 -0.6608725), wk = 0.0032787 k( 60) = ( 0.5000000 -0.6132358 -0.6792580), wk = 0.0032787 k( 61) = ( 0.5000000 -0.6019694 -0.6976434), wk = 0.0032787 k( 62) = ( 0.5000000 -0.5907030 -0.7160288), wk = 0.0032787 k( 63) = ( 0.5000000 -0.5794366 -0.7344143), wk = 0.0032787 k( 64) = ( 0.5000000 -0.5681701 -0.7527997), wk = 0.0032787 k( 65) = ( 0.5000000 -0.5569037 -0.7711852), wk = 0.0032787 k( 66) = ( 0.5000000 -0.5456373 -0.7895706), wk = 0.0032787 k( 67) = ( 0.5000000 -0.5343708 -0.8079561), wk = 0.0032787 k( 68) = ( 0.5000000 -0.5231044 -0.8263415), wk = 0.0032787 k( 69) = ( 0.5000000 -0.5118380 -0.8447269), wk = 0.0032787 k( 70) = ( 0.5000000 -0.5005716 -0.8631124), wk = 0.0032787 k( 71) = ( 0.5000000 -0.4893051 -0.8814978), wk = 0.0032787 k( 72) = ( 0.5000000 -0.4780387 -0.8998833), wk = 0.0032787 k( 73) = ( 0.5000000 -0.4667723 -0.9182687), wk = 0.0032787 k( 74) = ( 0.5000000 -0.4555059 -0.9366542), wk = 0.0032787 k( 75) = ( 0.5000000 -0.4442394 -0.9550396), wk = 0.0032787 k( 76) = ( 0.5000000 -0.4329730 -0.9734250), wk = 0.0032787 k( 77) = ( 0.5000000 -0.4217066 -0.9918105), wk = 0.0032787 k( 78) = ( 0.5000000 -0.4104402 -1.0101959), wk = 0.0032787 k( 79) = ( 0.8122438 -0.3157357 -0.8243348), wk = 0.0032787 k( 80) = ( 0.8058715 -0.3061972 -0.8056151), wk = 0.0032787 k( 81) = ( 0.7994992 -0.2966587 -0.7868954), wk = 0.0032787 k( 82) = ( 0.7931269 -0.2871202 -0.7681757), wk = 0.0032787 k( 83) = ( 0.7867545 -0.2775817 -0.7494560), wk = 0.0032787 k( 84) = ( 0.7803822 -0.2680431 -0.7307363), wk = 0.0032787 k( 85) = ( 0.7740099 -0.2585046 -0.7120166), wk = 0.0032787 k( 86) = ( 0.7676376 -0.2489661 -0.6932969), wk = 0.0032787 k( 87) = ( 0.7612653 -0.2394276 -0.6745772), wk = 0.0032787 k( 88) = ( 0.7548929 -0.2298891 -0.6558575), wk = 0.0032787 k( 89) = ( 0.7485206 -0.2203506 -0.6371378), wk = 0.0032787 k( 90) = ( 0.7421483 -0.2108121 -0.6184181), wk = 0.0032787 k( 91) = ( 0.7357760 -0.2012736 -0.5996984), wk = 0.0032787 k( 92) = ( 0.7294036 -0.1917350 -0.5809786), wk = 0.0032787 k( 93) = ( 0.7230313 -0.1821965 -0.5622590), wk = 0.0032787 k( 94) = ( 0.7166590 -0.1726580 -0.5435393), wk = 0.0032787 k( 95) = ( 0.7102867 -0.1631195 -0.5248196), wk = 0.0032787 k( 96) = ( 0.7039143 -0.1535810 -0.5060999), wk = 0.0032787 k( 97) = ( 0.6975420 -0.1440425 -0.4873802), wk = 0.0032787 k( 98) = ( 0.6911697 -0.1345040 -0.4686605), wk = 0.0032787 k( 99) = ( 0.6847974 -0.1249654 -0.4499407), wk = 0.0032787 k( 100) = ( 0.6784250 -0.1154269 -0.4312211), wk = 0.0032787 k( 101) = ( 0.6720527 -0.1058884 -0.4125014), wk = 0.0032787 k( 102) = ( 0.6656804 -0.0963499 -0.3937816), wk = 0.0032787 k( 103) = ( 0.6593081 -0.0868114 -0.3750620), wk = 0.0032787 k( 104) = ( 0.6529358 -0.0772729 -0.3563423), wk = 0.0032787 k( 105) = ( 0.6465634 -0.0677344 -0.3376225), wk = 0.0032787 k( 106) = ( 0.6401911 -0.0581959 -0.3189028), wk = 0.0032787 k( 107) = ( 0.6338188 -0.0486574 -0.3001832), wk = 0.0032787 k( 108) = ( 0.6274465 -0.0391188 -0.2814634), wk = 0.0032787 k( 109) = ( 0.6210741 -0.0295803 -0.2627437), wk = 0.0032787 k( 110) = ( 0.6147018 -0.0200418 -0.2440241), wk = 0.0032787 k( 111) = ( 0.6083295 -0.0105033 -0.2253043), wk = 0.0032787 k( 112) = ( 0.6019572 -0.0009648 -0.2065846), wk = 0.0032787 k( 113) = ( 0.5955849 0.0085737 -0.1878650), wk = 0.0032787 k( 114) = ( 0.5892125 0.0181123 -0.1691452), wk = 0.0032787 k( 115) = ( 0.5828402 0.0276508 -0.1504255), wk = 0.0032787 k( 116) = ( 0.5764679 0.0371893 -0.1317058), wk = 0.0032787 k( 117) = ( 0.5700956 0.0467278 -0.1129862), wk = 0.0032787 k( 118) = ( 0.5637232 0.0562663 -0.0942664), wk = 0.0032787 k( 119) = ( 0.5573509 0.0658048 -0.0755467), wk = 0.0032787 k( 120) = ( 0.5509786 0.0753433 -0.0568271), wk = 0.0032787 k( 121) = ( 0.5446063 0.0848818 -0.0381073), wk = 0.0032787 k( 122) = ( 0.5382339 0.0944203 -0.0193876), wk = 0.0032787 k( 123) = ( 0.5318616 0.1039589 -0.0006679), wk = 0.0032787 k( 124) = ( 0.5254893 0.1134974 0.0180518), wk = 0.0032787 k( 125) = ( 0.5191170 0.1230359 0.0367715), wk = 0.0032787 k( 126) = ( 0.5127447 0.1325744 0.0554912), wk = 0.0032787 k( 127) = ( 0.5063723 0.1421129 0.0742109), wk = 0.0032787 k( 128) = ( 0.5000000 0.1516514 0.0929306), wk = 0.0032787 k( 129) = ( 0.5000000 0.1516514 0.0929306), wk = 0.0032787 k( 130) = ( 0.4791667 0.1453326 0.0890585), wk = 0.0032787 k( 131) = ( 0.4583333 0.1390138 0.0851864), wk = 0.0032787 k( 132) = ( 0.4375000 0.1326950 0.0813142), wk = 0.0032787 k( 133) = ( 0.4166667 0.1263762 0.0774421), wk = 0.0032787 k( 134) = ( 0.3958333 0.1200574 0.0735700), wk = 0.0032787 k( 135) = ( 0.3750000 0.1137386 0.0696979), wk = 0.0032787 k( 136) = ( 0.3541667 0.1074198 0.0658258), wk = 0.0032787 k( 137) = ( 0.3333333 0.1011010 0.0619537), wk = 0.0032787 k( 138) = ( 0.3125000 0.0947821 0.0580816), wk = 0.0032787 k( 139) = ( 0.2916667 0.0884633 0.0542095), wk = 0.0032787 k( 140) = ( 0.2708333 0.0821445 0.0503374), wk = 0.0032787 k( 141) = ( 0.2500000 0.0758257 0.0464653), wk = 0.0032787 k( 142) = ( 0.2291667 0.0695069 0.0425932), wk = 0.0032787 k( 143) = ( 0.2083333 0.0631881 0.0387211), wk = 0.0032787 k( 144) = ( 0.1875000 0.0568693 0.0348490), wk = 0.0032787 k( 145) = ( 0.1666667 0.0505505 0.0309769), wk = 0.0032787 k( 146) = ( 0.1458333 0.0442317 0.0271047), wk = 0.0032787 k( 147) = ( 0.1250000 0.0379129 0.0232326), wk = 0.0032787 k( 148) = ( 0.1041667 0.0315940 0.0193605), wk = 0.0032787 k( 149) = ( 0.0833333 0.0252752 0.0154884), wk = 0.0032787 k( 150) = ( 0.0625000 0.0189564 0.0116163), wk = 0.0032787 k( 151) = ( 0.0416667 0.0126376 0.0077442), wk = 0.0032787 k( 152) = ( 0.0208333 0.0063188 0.0038721), wk = 0.0032787 k( 153) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032787 k( 154) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032787 k( 155) = ( 0.0063681 -0.0095322 -0.0187073), wk = 0.0032787 k( 156) = ( 0.0127362 -0.0190644 -0.0374147), wk = 0.0032787 k( 157) = ( 0.0191043 -0.0285966 -0.0561220), wk = 0.0032787 k( 158) = ( 0.0254725 -0.0381288 -0.0748293), wk = 0.0032787 k( 159) = ( 0.0318406 -0.0476610 -0.0935366), wk = 0.0032787 k( 160) = ( 0.0382087 -0.0571933 -0.1122440), wk = 0.0032787 k( 161) = ( 0.0445768 -0.0667255 -0.1309513), wk = 0.0032787 k( 162) = ( 0.0509449 -0.0762577 -0.1496587), wk = 0.0032787 k( 163) = ( 0.0573130 -0.0857899 -0.1683660), wk = 0.0032787 k( 164) = ( 0.0636811 -0.0953221 -0.1870733), wk = 0.0032787 k( 165) = ( 0.0700492 -0.1048543 -0.2057807), wk = 0.0032787 k( 166) = ( 0.0764173 -0.1143865 -0.2244880), wk = 0.0032787 k( 167) = ( 0.0827855 -0.1239187 -0.2431953), wk = 0.0032787 k( 168) = ( 0.0891536 -0.1334510 -0.2619027), wk = 0.0032787 k( 169) = ( 0.0955217 -0.1429832 -0.2806100), wk = 0.0032787 k( 170) = ( 0.1018898 -0.1525154 -0.2993173), wk = 0.0032787 k( 171) = ( 0.1082579 -0.1620476 -0.3180246), wk = 0.0032787 k( 172) = ( 0.1146260 -0.1715798 -0.3367320), wk = 0.0032787 k( 173) = ( 0.1209941 -0.1811120 -0.3554393), wk = 0.0032787 k( 174) = ( 0.1273623 -0.1906442 -0.3741466), wk = 0.0032787 k( 175) = ( 0.1337304 -0.2001764 -0.3928540), wk = 0.0032787 k( 176) = ( 0.1400985 -0.2097086 -0.4115613), wk = 0.0032787 k( 177) = ( 0.1464666 -0.2192408 -0.4302686), wk = 0.0032787 k( 178) = ( 0.1528347 -0.2287730 -0.4489760), wk = 0.0032787 k( 179) = ( 0.1592028 -0.2383053 -0.4676833), wk = 0.0032787 k( 180) = ( 0.1655709 -0.2478375 -0.4863906), wk = 0.0032787 k( 181) = ( 0.1719390 -0.2573697 -0.5050980), wk = 0.0032787 k( 182) = ( 0.1783071 -0.2669019 -0.5238053), wk = 0.0032787 k( 183) = ( 0.1846753 -0.2764341 -0.5425126), wk = 0.0032787 k( 184) = ( 0.1910434 -0.2859663 -0.5612200), wk = 0.0032787 k( 185) = ( 0.1974115 -0.2954985 -0.5799273), wk = 0.0032787 k( 186) = ( 0.2037796 -0.3050307 -0.5986346), wk = 0.0032787 k( 187) = ( 0.2101477 -0.3145629 -0.6173420), wk = 0.0032787 k( 188) = ( 0.2165158 -0.3240952 -0.6360493), wk = 0.0032787 k( 189) = ( 0.2228839 -0.3336274 -0.6547566), wk = 0.0032787 k( 190) = ( 0.2292521 -0.3431596 -0.6734639), wk = 0.0032787 k( 191) = ( 0.2356202 -0.3526918 -0.6921713), wk = 0.0032787 k( 192) = ( 0.2419883 -0.3622240 -0.7108786), wk = 0.0032787 k( 193) = ( 0.2483564 -0.3717562 -0.7295859), wk = 0.0032787 k( 194) = ( 0.2547245 -0.3812884 -0.7482933), wk = 0.0032787 k( 195) = ( 0.2610926 -0.3908206 -0.7670006), wk = 0.0032787 k( 196) = ( 0.2674607 -0.4003528 -0.7857079), wk = 0.0032787 k( 197) = ( 0.2738288 -0.4098850 -0.8044153), wk = 0.0032787 k( 198) = ( 0.2801970 -0.4194173 -0.8231226), wk = 0.0032787 k( 199) = ( 0.2865651 -0.4289495 -0.8418299), wk = 0.0032787 k( 200) = ( 0.2929332 -0.4384817 -0.8605373), wk = 0.0032787 k( 201) = ( 0.2993013 -0.4480139 -0.8792446), wk = 0.0032787 k( 202) = ( 0.3056694 -0.4575461 -0.8979519), wk = 0.0032787 k( 203) = ( 0.3120375 -0.4670783 -0.9166593), wk = 0.0032787 k( 204) = ( 0.3184056 -0.4766105 -0.9353666), wk = 0.0032787 k( 205) = ( 0.3247737 -0.4861427 -0.9540739), wk = 0.0032787 k( 206) = ( 0.3311419 -0.4956749 -0.9727813), wk = 0.0032787 k( 207) = ( 0.3375100 -0.5052072 -0.9914886), wk = 0.0032787 k( 208) = ( 0.3438781 -0.5147394 -1.0101959), wk = 0.0032787 k( 209) = ( 0.6561219 -0.3630879 -0.9172653), wk = 0.0032787 k( 210) = ( 0.6498770 -0.3424984 -0.9172653), wk = 0.0032787 k( 211) = ( 0.6436322 -0.3219088 -0.9172653), wk = 0.0032787 k( 212) = ( 0.6373873 -0.3013192 -0.9172653), wk = 0.0032787 k( 213) = ( 0.6311424 -0.2807296 -0.9172653), wk = 0.0032787 k( 214) = ( 0.6248975 -0.2601400 -0.9172653), wk = 0.0032787 k( 215) = ( 0.6186527 -0.2395505 -0.9172653), wk = 0.0032787 k( 216) = ( 0.6124078 -0.2189609 -0.9172653), wk = 0.0032787 k( 217) = ( 0.6061629 -0.1983713 -0.9172653), wk = 0.0032787 k( 218) = ( 0.5999180 -0.1777818 -0.9172653), wk = 0.0032787 k( 219) = ( 0.5936731 -0.1571922 -0.9172653), wk = 0.0032787 k( 220) = ( 0.5874283 -0.1366026 -0.9172653), wk = 0.0032787 k( 221) = ( 0.5811834 -0.1160131 -0.9172653), wk = 0.0032787 k( 222) = ( 0.5749385 -0.0954235 -0.9172653), wk = 0.0032787 k( 223) = ( 0.5686936 -0.0748339 -0.9172653), wk = 0.0032787 k( 224) = ( 0.5624488 -0.0542443 -0.9172653), wk = 0.0032787 k( 225) = ( 0.5562039 -0.0336547 -0.9172653), wk = 0.0032787 k( 226) = ( 0.5499590 -0.0130652 -0.9172653), wk = 0.0032787 k( 227) = ( 0.5437141 0.0075244 -0.9172653), wk = 0.0032787 k( 228) = ( 0.5374693 0.0281140 -0.9172653), wk = 0.0032787 k( 229) = ( 0.5312244 0.0487036 -0.9172653), wk = 0.0032787 k( 230) = ( 0.5249795 0.0692931 -0.9172653), wk = 0.0032787 k( 231) = ( 0.5187346 0.0898827 -0.9172653), wk = 0.0032787 k( 232) = ( 0.5124897 0.1104723 -0.9172653), wk = 0.0032787 k( 233) = ( 0.5062449 0.1310618 -0.9172653), wk = 0.0032787 k( 234) = ( 0.5000000 0.1516514 -0.9172653), wk = 0.0032787 k( 235) = ( 0.5000000 0.1516514 -0.9172653), wk = 0.0032787 k( 236) = ( 0.5173469 0.1569128 -0.9069397), wk = 0.0032787 k( 237) = ( 0.5346938 0.1621741 -0.8966141), wk = 0.0032787 k( 238) = ( 0.5520406 0.1674355 -0.8862885), wk = 0.0032787 k( 239) = ( 0.5693875 0.1726969 -0.8759629), wk = 0.0032787 k( 240) = ( 0.5867344 0.1779582 -0.8656373), wk = 0.0032787 k( 241) = ( 0.6040813 0.1832196 -0.8553116), wk = 0.0032787 k( 242) = ( 0.6214282 0.1884809 -0.8449860), wk = 0.0032787 k( 243) = ( 0.6387750 0.1937423 -0.8346604), wk = 0.0032787 k( 244) = ( 0.6561219 0.1990037 -0.8243348), wk = 0.0032787 k( 245) = ( 0.6561219 0.1990037 -0.8243348), wk = 0.0032787 k( 246) = ( 0.6524047 0.1978762 -0.8024951), wk = 0.0032787 k( 247) = ( 0.6486875 0.1967488 -0.7806555), wk = 0.0032787 k( 248) = ( 0.6449704 0.1956213 -0.7588158), wk = 0.0032787 k( 249) = ( 0.6412532 0.1944939 -0.7369762), wk = 0.0032787 k( 250) = ( 0.6375360 0.1933665 -0.7151365), wk = 0.0032787 k( 251) = ( 0.6338188 0.1922390 -0.6932969), wk = 0.0032787 k( 252) = ( 0.6301016 0.1911116 -0.6714572), wk = 0.0032787 k( 253) = ( 0.6263844 0.1899842 -0.6496176), wk = 0.0032787 k( 254) = ( 0.6226672 0.1888567 -0.6277779), wk = 0.0032787 k( 255) = ( 0.6189500 0.1877293 -0.6059383), wk = 0.0032787 k( 256) = ( 0.6152328 0.1866019 -0.5840986), wk = 0.0032787 k( 257) = ( 0.6115157 0.1854744 -0.5622590), wk = 0.0032787 k( 258) = ( 0.6077985 0.1843470 -0.5404193), wk = 0.0032787 k( 259) = ( 0.6040813 0.1832196 -0.5185797), wk = 0.0032787 k( 260) = ( 0.6003641 0.1820921 -0.4967400), wk = 0.0032787 k( 261) = ( 0.5966469 0.1809647 -0.4749003), wk = 0.0032787 k( 262) = ( 0.5929297 0.1798373 -0.4530607), wk = 0.0032787 k( 263) = ( 0.5892125 0.1787098 -0.4312210), wk = 0.0032787 k( 264) = ( 0.5854953 0.1775824 -0.4093814), wk = 0.0032787 k( 265) = ( 0.5817781 0.1764550 -0.3875418), wk = 0.0032787 k( 266) = ( 0.5780610 0.1753275 -0.3657021), wk = 0.0032787 k( 267) = ( 0.5743438 0.1742001 -0.3438624), wk = 0.0032787 k( 268) = ( 0.5706266 0.1730727 -0.3220228), wk = 0.0032787 k( 269) = ( 0.5669094 0.1719452 -0.3001831), wk = 0.0032787 k( 270) = ( 0.5631922 0.1708178 -0.2783435), wk = 0.0032787 k( 271) = ( 0.5594750 0.1696904 -0.2565038), wk = 0.0032787 k( 272) = ( 0.5557578 0.1685629 -0.2346642), wk = 0.0032787 k( 273) = ( 0.5520406 0.1674355 -0.2128245), wk = 0.0032787 k( 274) = ( 0.5483235 0.1663081 -0.1909849), wk = 0.0032787 k( 275) = ( 0.5446063 0.1651806 -0.1691452), wk = 0.0032787 k( 276) = ( 0.5408891 0.1640532 -0.1473056), wk = 0.0032787 k( 277) = ( 0.5371719 0.1629258 -0.1254659), wk = 0.0032787 k( 278) = ( 0.5334547 0.1617983 -0.1036263), wk = 0.0032787 k( 279) = ( 0.5297375 0.1606709 -0.0817866), wk = 0.0032787 k( 280) = ( 0.5260203 0.1595435 -0.0599470), wk = 0.0032787 k( 281) = ( 0.5223031 0.1584160 -0.0381073), wk = 0.0032787 k( 282) = ( 0.5185859 0.1572886 -0.0162677), wk = 0.0032787 k( 283) = ( 0.5148687 0.1561612 0.0055720), wk = 0.0032787 k( 284) = ( 0.5111516 0.1550337 0.0274116), wk = 0.0032787 k( 285) = ( 0.5074344 0.1539063 0.0492513), wk = 0.0032787 k( 286) = ( 0.5037172 0.1527789 0.0710909), wk = 0.0032787 k( 287) = ( 0.5000000 0.1516514 0.0929306), wk = 0.0032787 k( 288) = ( 0.5000000 -0.7484329 -0.4586327), wk = 0.0032787 k( 289) = ( 0.5183673 -0.7395123 -0.4531662), wk = 0.0032787 k( 290) = ( 0.5367346 -0.7305916 -0.4476997), wk = 0.0032787 k( 291) = ( 0.5551019 -0.7216709 -0.4422332), wk = 0.0032787 k( 292) = ( 0.5734691 -0.7127502 -0.4367667), wk = 0.0032787 k( 293) = ( 0.5918364 -0.7038296 -0.4313002), wk = 0.0032787 k( 294) = ( 0.6102037 -0.6949089 -0.4258337), wk = 0.0032787 k( 295) = ( 0.6285710 -0.6859882 -0.4203671), wk = 0.0032787 k( 296) = ( 0.6469383 -0.6770676 -0.4149006), wk = 0.0032787 k( 297) = ( 0.6653056 -0.6681469 -0.4094341), wk = 0.0032787 k( 298) = ( 0.6836728 -0.6592262 -0.4039676), wk = 0.0032787 k( 299) = ( 0.7020401 -0.6503055 -0.3985011), wk = 0.0032787 k( 300) = ( 0.7204074 -0.6413849 -0.3930346), wk = 0.0032787 k( 301) = ( 0.7387747 -0.6324642 -0.3875681), wk = 0.0032787 k( 302) = ( 0.7571420 -0.6235435 -0.3821016), wk = 0.0032787 k( 303) = ( 0.7755093 -0.6146229 -0.3766351), wk = 0.0032787 k( 304) = ( 0.7938766 -0.6057022 -0.3711686), wk = 0.0032787 k( 305) = ( 0.8122438 -0.5967815 -0.3657021), wk = 0.0032787 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032787 k( 2) = ( 0.0108696 0.0000000 0.0000000), wk = 0.0032787 k( 3) = ( 0.0217391 0.0000000 0.0000000), wk = 0.0032787 k( 4) = ( 0.0326087 0.0000000 0.0000000), wk = 0.0032787 k( 5) = ( 0.0434783 0.0000000 0.0000000), wk = 0.0032787 k( 6) = ( 0.0543478 0.0000000 0.0000000), wk = 0.0032787 k( 7) = ( 0.0652174 0.0000000 0.0000000), wk = 0.0032787 k( 8) = ( 0.0760870 0.0000000 0.0000000), wk = 0.0032787 k( 9) = ( 0.0869565 0.0000000 0.0000000), wk = 0.0032787 k( 10) = ( 0.0978261 0.0000000 0.0000000), wk = 0.0032787 k( 11) = ( 0.1086957 0.0000000 0.0000000), wk = 0.0032787 k( 12) = ( 0.1195652 0.0000000 0.0000000), wk = 0.0032787 k( 13) = ( 0.1304348 0.0000000 0.0000000), wk = 0.0032787 k( 14) = ( 0.1413043 0.0000000 0.0000000), wk = 0.0032787 k( 15) = ( 0.1521739 0.0000000 0.0000000), wk = 0.0032787 k( 16) = ( 0.1630435 0.0000000 0.0000000), wk = 0.0032787 k( 17) = ( 0.1739130 0.0000000 0.0000000), wk = 0.0032787 k( 18) = ( 0.1847826 0.0000000 0.0000000), wk = 0.0032787 k( 19) = ( 0.1956522 0.0000000 0.0000000), wk = 0.0032787 k( 20) = ( 0.2065217 0.0000000 0.0000000), wk = 0.0032787 k( 21) = ( 0.2173913 0.0000000 0.0000000), wk = 0.0032787 k( 22) = ( 0.2282609 0.0000000 -0.0000000), wk = 0.0032787 k( 23) = ( 0.2391304 0.0000000 0.0000000), wk = 0.0032787 k( 24) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0032787 k( 25) = ( 0.2608696 0.0000000 0.0000000), wk = 0.0032787 k( 26) = ( 0.2717391 0.0000000 0.0000000), wk = 0.0032787 k( 27) = ( 0.2826087 0.0000000 0.0000000), wk = 0.0032787 k( 28) = ( 0.2934783 0.0000000 0.0000000), wk = 0.0032787 k( 29) = ( 0.3043478 0.0000000 0.0000000), wk = 0.0032787 k( 30) = ( 0.3152174 0.0000000 0.0000000), wk = 0.0032787 k( 31) = ( 0.3260870 0.0000000 0.0000000), wk = 0.0032787 k( 32) = ( 0.3369565 0.0000000 0.0000000), wk = 0.0032787 k( 33) = ( 0.3478261 0.0000000 0.0000000), wk = 0.0032787 k( 34) = ( 0.3586956 0.0000000 0.0000000), wk = 0.0032787 k( 35) = ( 0.3695652 0.0000000 0.0000000), wk = 0.0032787 k( 36) = ( 0.3804348 0.0000000 0.0000000), wk = 0.0032787 k( 37) = ( 0.3913044 0.0000000 0.0000000), wk = 0.0032787 k( 38) = ( 0.4021739 0.0000000 -0.0000000), wk = 0.0032787 k( 39) = ( 0.4130435 0.0000000 0.0000000), wk = 0.0032787 k( 40) = ( 0.4239130 0.0000000 -0.0000000), wk = 0.0032787 k( 41) = ( 0.4347826 0.0000000 0.0000000), wk = 0.0032787 k( 42) = ( 0.4456522 -0.0000000 -0.0000000), wk = 0.0032787 k( 43) = ( 0.4565217 0.0000000 -0.0000000), wk = 0.0032787 k( 44) = ( 0.4673913 0.0000000 0.0000000), wk = 0.0032787 k( 45) = ( 0.4782609 0.0000000 0.0000000), wk = 0.0032787 k( 46) = ( 0.4891304 0.0000000 0.0000000), wk = 0.0032787 k( 47) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0032787 k( 48) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0032787 k( 49) = ( 0.5000000 0.0062585 -0.0062585), wk = 0.0032787 k( 50) = ( 0.5000000 0.0125171 -0.0125171), wk = 0.0032787 k( 51) = ( 0.5000000 0.0187756 -0.0187756), wk = 0.0032787 k( 52) = ( 0.5000000 0.0250342 -0.0250342), wk = 0.0032787 k( 53) = ( 0.5000000 0.0312927 -0.0312927), wk = 0.0032787 k( 54) = ( 0.5000000 0.0375512 -0.0375512), wk = 0.0032787 k( 55) = ( 0.5000000 0.0438098 -0.0438098), wk = 0.0032787 k( 56) = ( 0.5000000 0.0500683 -0.0500683), wk = 0.0032787 k( 57) = ( 0.5000000 0.0563269 -0.0563268), wk = 0.0032787 k( 58) = ( 0.5000000 0.0625854 -0.0625854), wk = 0.0032787 k( 59) = ( 0.5000000 0.0688439 -0.0688439), wk = 0.0032787 k( 60) = ( 0.5000000 0.0751025 -0.0751025), wk = 0.0032787 k( 61) = ( 0.5000000 0.0813610 -0.0813610), wk = 0.0032787 k( 62) = ( 0.5000000 0.0876195 -0.0876195), wk = 0.0032787 k( 63) = ( 0.5000000 0.0938781 -0.0938781), wk = 0.0032787 k( 64) = ( 0.5000000 0.1001366 -0.1001366), wk = 0.0032787 k( 65) = ( 0.5000000 0.1063952 -0.1063952), wk = 0.0032787 k( 66) = ( 0.5000000 0.1126537 -0.1126537), wk = 0.0032787 k( 67) = ( 0.5000000 0.1189122 -0.1189122), wk = 0.0032787 k( 68) = ( 0.5000000 0.1251708 -0.1251708), wk = 0.0032787 k( 69) = ( 0.5000000 0.1314293 -0.1314293), wk = 0.0032787 k( 70) = ( 0.5000000 0.1376879 -0.1376879), wk = 0.0032787 k( 71) = ( 0.5000000 0.1439464 -0.1439464), wk = 0.0032787 k( 72) = ( 0.5000000 0.1502049 -0.1502049), wk = 0.0032787 k( 73) = ( 0.5000000 0.1564635 -0.1564635), wk = 0.0032787 k( 74) = ( 0.5000000 0.1627220 -0.1627220), wk = 0.0032787 k( 75) = ( 0.5000000 0.1689806 -0.1689806), wk = 0.0032787 k( 76) = ( 0.5000000 0.1752391 -0.1752391), wk = 0.0032787 k( 77) = ( 0.5000000 0.1814976 -0.1814976), wk = 0.0032787 k( 78) = ( 0.5000000 0.1877562 -0.1877562), wk = 0.0032787 k( 79) = ( 0.8122438 0.5000000 0.1877562), wk = 0.0032787 k( 80) = ( 0.8058715 0.5000000 0.1941285), wk = 0.0032787 k( 81) = ( 0.7994992 0.5000000 0.2005008), wk = 0.0032787 k( 82) = ( 0.7931269 0.5000000 0.2068731), wk = 0.0032787 k( 83) = ( 0.7867545 0.5000000 0.2132455), wk = 0.0032787 k( 84) = ( 0.7803822 0.5000000 0.2196178), wk = 0.0032787 k( 85) = ( 0.7740099 0.5000000 0.2259901), wk = 0.0032787 k( 86) = ( 0.7676376 0.5000000 0.2323624), wk = 0.0032787 k( 87) = ( 0.7612653 0.5000000 0.2387347), wk = 0.0032787 k( 88) = ( 0.7548929 0.5000000 0.2451071), wk = 0.0032787 k( 89) = ( 0.7485206 0.5000000 0.2514794), wk = 0.0032787 k( 90) = ( 0.7421483 0.5000000 0.2578517), wk = 0.0032787 k( 91) = ( 0.7357760 0.5000000 0.2642240), wk = 0.0032787 k( 92) = ( 0.7294036 0.5000000 0.2705964), wk = 0.0032787 k( 93) = ( 0.7230313 0.5000000 0.2769687), wk = 0.0032787 k( 94) = ( 0.7166590 0.5000000 0.2833410), wk = 0.0032787 k( 95) = ( 0.7102867 0.5000000 0.2897133), wk = 0.0032787 k( 96) = ( 0.7039143 0.5000000 0.2960857), wk = 0.0032787 k( 97) = ( 0.6975420 0.5000000 0.3024580), wk = 0.0032787 k( 98) = ( 0.6911697 0.5000000 0.3088303), wk = 0.0032787 k( 99) = ( 0.6847974 0.5000000 0.3152026), wk = 0.0032787 k( 100) = ( 0.6784250 0.5000000 0.3215750), wk = 0.0032787 k( 101) = ( 0.6720527 0.5000000 0.3279473), wk = 0.0032787 k( 102) = ( 0.6656804 0.5000000 0.3343196), wk = 0.0032787 k( 103) = ( 0.6593081 0.5000000 0.3406919), wk = 0.0032787 k( 104) = ( 0.6529358 0.5000000 0.3470642), wk = 0.0032787 k( 105) = ( 0.6465634 0.5000000 0.3534366), wk = 0.0032787 k( 106) = ( 0.6401911 0.5000000 0.3598089), wk = 0.0032787 k( 107) = ( 0.6338188 0.5000000 0.3661812), wk = 0.0032787 k( 108) = ( 0.6274465 0.5000000 0.3725535), wk = 0.0032787 k( 109) = ( 0.6210741 0.5000000 0.3789259), wk = 0.0032787 k( 110) = ( 0.6147018 0.5000000 0.3852982), wk = 0.0032787 k( 111) = ( 0.6083295 0.5000000 0.3916705), wk = 0.0032787 k( 112) = ( 0.6019572 0.5000000 0.3980428), wk = 0.0032787 k( 113) = ( 0.5955849 0.5000000 0.4044152), wk = 0.0032787 k( 114) = ( 0.5892125 0.5000000 0.4107875), wk = 0.0032787 k( 115) = ( 0.5828402 0.5000000 0.4171598), wk = 0.0032787 k( 116) = ( 0.5764679 0.5000000 0.4235321), wk = 0.0032787 k( 117) = ( 0.5700956 0.5000000 0.4299044), wk = 0.0032787 k( 118) = ( 0.5637232 0.5000000 0.4362768), wk = 0.0032787 k( 119) = ( 0.5573509 0.5000000 0.4426491), wk = 0.0032787 k( 120) = ( 0.5509786 0.5000000 0.4490214), wk = 0.0032787 k( 121) = ( 0.5446063 0.5000000 0.4553937), wk = 0.0032787 k( 122) = ( 0.5382339 0.5000000 0.4617661), wk = 0.0032787 k( 123) = ( 0.5318616 0.5000000 0.4681384), wk = 0.0032787 k( 124) = ( 0.5254893 0.5000000 0.4745107), wk = 0.0032787 k( 125) = ( 0.5191170 0.5000000 0.4808830), wk = 0.0032787 k( 126) = ( 0.5127447 0.5000000 0.4872553), wk = 0.0032787 k( 127) = ( 0.5063723 0.5000000 0.4936277), wk = 0.0032787 k( 128) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032787 k( 129) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032787 k( 130) = ( 0.4791667 0.4791667 0.4791667), wk = 0.0032787 k( 131) = ( 0.4583333 0.4583333 0.4583333), wk = 0.0032787 k( 132) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0032787 k( 133) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0032787 k( 134) = ( 0.3958333 0.3958333 0.3958333), wk = 0.0032787 k( 135) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0032787 k( 136) = ( 0.3541667 0.3541667 0.3541667), wk = 0.0032787 k( 137) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0032787 k( 138) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0032787 k( 139) = ( 0.2916667 0.2916667 0.2916667), wk = 0.0032787 k( 140) = ( 0.2708333 0.2708333 0.2708333), wk = 0.0032787 k( 141) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0032787 k( 142) = ( 0.2291667 0.2291667 0.2291667), wk = 0.0032787 k( 143) = ( 0.2083333 0.2083333 0.2083333), wk = 0.0032787 k( 144) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0032787 k( 145) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0032787 k( 146) = ( 0.1458333 0.1458333 0.1458333), wk = 0.0032787 k( 147) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0032787 k( 148) = ( 0.1041667 0.1041667 0.1041667), wk = 0.0032787 k( 149) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0032787 k( 150) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0032787 k( 151) = ( 0.0416667 0.0416667 0.0416667), wk = 0.0032787 k( 152) = ( 0.0208333 0.0208333 0.0208333), wk = 0.0032787 k( 153) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032787 k( 154) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032787 k( 155) = ( 0.0063681 0.0000000 -0.0063681), wk = 0.0032787 k( 156) = ( 0.0127362 0.0000000 -0.0127362), wk = 0.0032787 k( 157) = ( 0.0191043 0.0000000 -0.0191043), wk = 0.0032787 k( 158) = ( 0.0254725 -0.0000000 -0.0254725), wk = 0.0032787 k( 159) = ( 0.0318406 0.0000000 -0.0318406), wk = 0.0032787 k( 160) = ( 0.0382087 0.0000000 -0.0382087), wk = 0.0032787 k( 161) = ( 0.0445768 0.0000000 -0.0445768), wk = 0.0032787 k( 162) = ( 0.0509449 -0.0000000 -0.0509449), wk = 0.0032787 k( 163) = ( 0.0573130 0.0000000 -0.0573130), wk = 0.0032787 k( 164) = ( 0.0636811 0.0000000 -0.0636811), wk = 0.0032787 k( 165) = ( 0.0700492 0.0000000 -0.0700492), wk = 0.0032787 k( 166) = ( 0.0764173 0.0000000 -0.0764174), wk = 0.0032787 k( 167) = ( 0.0827855 0.0000000 -0.0827855), wk = 0.0032787 k( 168) = ( 0.0891536 0.0000000 -0.0891536), wk = 0.0032787 k( 169) = ( 0.0955217 0.0000000 -0.0955217), wk = 0.0032787 k( 170) = ( 0.1018898 -0.0000000 -0.1018898), wk = 0.0032787 k( 171) = ( 0.1082579 0.0000000 -0.1082579), wk = 0.0032787 k( 172) = ( 0.1146260 0.0000000 -0.1146260), wk = 0.0032787 k( 173) = ( 0.1209941 0.0000000 -0.1209941), wk = 0.0032787 k( 174) = ( 0.1273623 0.0000000 -0.1273623), wk = 0.0032787 k( 175) = ( 0.1337304 0.0000000 -0.1337304), wk = 0.0032787 k( 176) = ( 0.1400985 0.0000000 -0.1400985), wk = 0.0032787 k( 177) = ( 0.1464666 0.0000000 -0.1464666), wk = 0.0032787 k( 178) = ( 0.1528347 0.0000000 -0.1528347), wk = 0.0032787 k( 179) = ( 0.1592028 0.0000000 -0.1592028), wk = 0.0032787 k( 180) = ( 0.1655709 0.0000000 -0.1655709), wk = 0.0032787 k( 181) = ( 0.1719390 0.0000000 -0.1719390), wk = 0.0032787 k( 182) = ( 0.1783071 0.0000000 -0.1783071), wk = 0.0032787 k( 183) = ( 0.1846753 0.0000000 -0.1846753), wk = 0.0032787 k( 184) = ( 0.1910434 0.0000000 -0.1910434), wk = 0.0032787 k( 185) = ( 0.1974115 0.0000000 -0.1974115), wk = 0.0032787 k( 186) = ( 0.2037796 -0.0000000 -0.2037796), wk = 0.0032787 k( 187) = ( 0.2101477 0.0000000 -0.2101477), wk = 0.0032787 k( 188) = ( 0.2165158 0.0000000 -0.2165158), wk = 0.0032787 k( 189) = ( 0.2228839 0.0000000 -0.2228839), wk = 0.0032787 k( 190) = ( 0.2292521 0.0000000 -0.2292521), wk = 0.0032787 k( 191) = ( 0.2356202 0.0000000 -0.2356202), wk = 0.0032787 k( 192) = ( 0.2419883 0.0000000 -0.2419883), wk = 0.0032787 k( 193) = ( 0.2483564 0.0000000 -0.2483564), wk = 0.0032787 k( 194) = ( 0.2547245 -0.0000000 -0.2547245), wk = 0.0032787 k( 195) = ( 0.2610926 0.0000000 -0.2610926), wk = 0.0032787 k( 196) = ( 0.2674607 0.0000000 -0.2674607), wk = 0.0032787 k( 197) = ( 0.2738288 0.0000000 -0.2738288), wk = 0.0032787 k( 198) = ( 0.2801970 0.0000000 -0.2801970), wk = 0.0032787 k( 199) = ( 0.2865651 0.0000000 -0.2865651), wk = 0.0032787 k( 200) = ( 0.2929332 0.0000000 -0.2929332), wk = 0.0032787 k( 201) = ( 0.2993013 0.0000000 -0.2993013), wk = 0.0032787 k( 202) = ( 0.3056694 0.0000000 -0.3056694), wk = 0.0032787 k( 203) = ( 0.3120375 0.0000000 -0.3120375), wk = 0.0032787 k( 204) = ( 0.3184056 0.0000000 -0.3184056), wk = 0.0032787 k( 205) = ( 0.3247737 0.0000000 -0.3247737), wk = 0.0032787 k( 206) = ( 0.3311419 0.0000000 -0.3311419), wk = 0.0032787 k( 207) = ( 0.3375100 -0.0000000 -0.3375100), wk = 0.0032787 k( 208) = ( 0.3438781 0.0000000 -0.3438781), wk = 0.0032787 k( 209) = ( 0.6561219 0.3438781 0.0000000), wk = 0.0032787 k( 210) = ( 0.6498770 0.3501230 -0.0000000), wk = 0.0032787 k( 211) = ( 0.6436322 0.3563678 0.0000000), wk = 0.0032787 k( 212) = ( 0.6373873 0.3626127 0.0000000), wk = 0.0032787 k( 213) = ( 0.6311424 0.3688576 0.0000000), wk = 0.0032787 k( 214) = ( 0.6248975 0.3751025 0.0000000), wk = 0.0032787 k( 215) = ( 0.6186527 0.3813473 0.0000000), wk = 0.0032787 k( 216) = ( 0.6124078 0.3875922 0.0000000), wk = 0.0032787 k( 217) = ( 0.6061629 0.3938371 0.0000000), wk = 0.0032787 k( 218) = ( 0.5999180 0.4000820 0.0000000), wk = 0.0032787 k( 219) = ( 0.5936731 0.4063269 0.0000000), wk = 0.0032787 k( 220) = ( 0.5874283 0.4125717 0.0000000), wk = 0.0032787 k( 221) = ( 0.5811834 0.4188166 0.0000000), wk = 0.0032787 k( 222) = ( 0.5749385 0.4250615 0.0000000), wk = 0.0032787 k( 223) = ( 0.5686936 0.4313064 0.0000000), wk = 0.0032787 k( 224) = ( 0.5624488 0.4375512 -0.0000000), wk = 0.0032787 k( 225) = ( 0.5562039 0.4437961 0.0000000), wk = 0.0032787 k( 226) = ( 0.5499590 0.4500410 0.0000000), wk = 0.0032787 k( 227) = ( 0.5437141 0.4562859 -0.0000000), wk = 0.0032787 k( 228) = ( 0.5374693 0.4625307 0.0000000), wk = 0.0032787 k( 229) = ( 0.5312244 0.4687756 0.0000000), wk = 0.0032787 k( 230) = ( 0.5249795 0.4750205 0.0000000), wk = 0.0032787 k( 231) = ( 0.5187346 0.4812654 0.0000000), wk = 0.0032787 k( 232) = ( 0.5124897 0.4875103 0.0000000), wk = 0.0032787 k( 233) = ( 0.5062449 0.4937551 0.0000000), wk = 0.0032787 k( 234) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0032787 k( 235) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0032787 k( 236) = ( 0.5173469 0.5173469 0.0208618), wk = 0.0032787 k( 237) = ( 0.5346938 0.5346938 0.0417236), wk = 0.0032787 k( 238) = ( 0.5520406 0.5520406 0.0625854), wk = 0.0032787 k( 239) = ( 0.5693875 0.5693875 0.0834472), wk = 0.0032787 k( 240) = ( 0.5867344 0.5867344 0.1043090), wk = 0.0032787 k( 241) = ( 0.6040813 0.6040813 0.1251708), wk = 0.0032787 k( 242) = ( 0.6214282 0.6214282 0.1460326), wk = 0.0032787 k( 243) = ( 0.6387750 0.6387750 0.1668944), wk = 0.0032787 k( 244) = ( 0.6561219 0.6561219 0.1877562), wk = 0.0032787 k( 245) = ( 0.6561219 0.6561219 0.1877562), wk = 0.0032787 k( 246) = ( 0.6524047 0.6524047 0.1951905), wk = 0.0032787 k( 247) = ( 0.6486875 0.6486875 0.2026249), wk = 0.0032787 k( 248) = ( 0.6449704 0.6449704 0.2100593), wk = 0.0032787 k( 249) = ( 0.6412532 0.6412532 0.2174937), wk = 0.0032787 k( 250) = ( 0.6375360 0.6375360 0.2249280), wk = 0.0032787 k( 251) = ( 0.6338188 0.6338188 0.2323624), wk = 0.0032787 k( 252) = ( 0.6301016 0.6301016 0.2397968), wk = 0.0032787 k( 253) = ( 0.6263844 0.6263844 0.2472312), wk = 0.0032787 k( 254) = ( 0.6226672 0.6226672 0.2546656), wk = 0.0032787 k( 255) = ( 0.6189500 0.6189500 0.2620999), wk = 0.0032787 k( 256) = ( 0.6152328 0.6152328 0.2695343), wk = 0.0032787 k( 257) = ( 0.6115157 0.6115157 0.2769687), wk = 0.0032787 k( 258) = ( 0.6077985 0.6077985 0.2844031), wk = 0.0032787 k( 259) = ( 0.6040813 0.6040813 0.2918374), wk = 0.0032787 k( 260) = ( 0.6003641 0.6003641 0.2992718), wk = 0.0032787 k( 261) = ( 0.5966469 0.5966469 0.3067062), wk = 0.0032787 k( 262) = ( 0.5929297 0.5929297 0.3141406), wk = 0.0032787 k( 263) = ( 0.5892125 0.5892125 0.3215750), wk = 0.0032787 k( 264) = ( 0.5854953 0.5854953 0.3290093), wk = 0.0032787 k( 265) = ( 0.5817781 0.5817781 0.3364437), wk = 0.0032787 k( 266) = ( 0.5780610 0.5780610 0.3438781), wk = 0.0032787 k( 267) = ( 0.5743438 0.5743438 0.3513125), wk = 0.0032787 k( 268) = ( 0.5706266 0.5706266 0.3587468), wk = 0.0032787 k( 269) = ( 0.5669094 0.5669094 0.3661812), wk = 0.0032787 k( 270) = ( 0.5631922 0.5631922 0.3736156), wk = 0.0032787 k( 271) = ( 0.5594750 0.5594750 0.3810500), wk = 0.0032787 k( 272) = ( 0.5557578 0.5557578 0.3884843), wk = 0.0032787 k( 273) = ( 0.5520406 0.5520406 0.3959187), wk = 0.0032787 k( 274) = ( 0.5483235 0.5483235 0.4033531), wk = 0.0032787 k( 275) = ( 0.5446063 0.5446063 0.4107875), wk = 0.0032787 k( 276) = ( 0.5408891 0.5408891 0.4182219), wk = 0.0032787 k( 277) = ( 0.5371719 0.5371719 0.4256562), wk = 0.0032787 k( 278) = ( 0.5334547 0.5334547 0.4330906), wk = 0.0032787 k( 279) = ( 0.5297375 0.5297375 0.4405250), wk = 0.0032787 k( 280) = ( 0.5260203 0.5260203 0.4479594), wk = 0.0032787 k( 281) = ( 0.5223031 0.5223031 0.4553937), wk = 0.0032787 k( 282) = ( 0.5185859 0.5185859 0.4628281), wk = 0.0032787 k( 283) = ( 0.5148687 0.5148687 0.4702625), wk = 0.0032787 k( 284) = ( 0.5111516 0.5111516 0.4776969), wk = 0.0032787 k( 285) = ( 0.5074344 0.5074344 0.4851313), wk = 0.0032787 k( 286) = ( 0.5037172 0.5037172 0.4925656), wk = 0.0032787 k( 287) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032787 k( 288) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0032787 k( 289) = ( 0.5183673 0.0202281 0.0202281), wk = 0.0032787 k( 290) = ( 0.5367346 0.0404562 0.0404562), wk = 0.0032787 k( 291) = ( 0.5551019 0.0606844 0.0606844), wk = 0.0032787 k( 292) = ( 0.5734691 0.0809125 0.0809125), wk = 0.0032787 k( 293) = ( 0.5918364 0.1011406 0.1011406), wk = 0.0032787 k( 294) = ( 0.6102037 0.1213687 0.1213687), wk = 0.0032787 k( 295) = ( 0.6285710 0.1415969 0.1415969), wk = 0.0032787 k( 296) = ( 0.6469383 0.1618250 0.1618250), wk = 0.0032787 k( 297) = ( 0.6653056 0.1820531 0.1820531), wk = 0.0032787 k( 298) = ( 0.6836728 0.2022812 0.2022812), wk = 0.0032787 k( 299) = ( 0.7020401 0.2225094 0.2225093), wk = 0.0032787 k( 300) = ( 0.7204074 0.2427375 0.2427375), wk = 0.0032787 k( 301) = ( 0.7387747 0.2629656 0.2629656), wk = 0.0032787 k( 302) = ( 0.7571420 0.2831937 0.2831937), wk = 0.0032787 k( 303) = ( 0.7755093 0.3034218 0.3034218), wk = 0.0032787 k( 304) = ( 0.7938766 0.3236500 0.3236500), wk = 0.0032787 k( 305) = ( 0.8122438 0.3438781 0.3438781), wk = 0.0032787 Dense grid: 38857 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 26627 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 146, 36) NL pseudopotentials 0.07 Mb ( 73, 62) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.01 Mb ( 811) G-vector shells 0.01 Mb ( 718) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.32 Mb ( 146, 144) Each subspace H/S matrix 0.32 Mb ( 144, 144) Each matrix 0.07 Mb ( 62, 2, 36) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./CuAsSe2.save/charge-density.dat Starting wfc are 42 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 42.0 secs Computing kpt #: 2 total cpu time spent up to now is 43.1 secs Computing kpt #: 3 total cpu time spent up to now is 44.0 secs Computing kpt #: 4 total cpu time spent up to now is 45.0 secs Computing kpt #: 5 total cpu time spent up to now is 45.9 secs Computing kpt #: 6 total cpu time spent up to now is 46.9 secs Computing kpt #: 7 total cpu time spent up to now is 48.0 secs Computing kpt #: 8 total cpu time spent up to now is 49.1 secs Computing kpt #: 9 total cpu time spent up to now is 50.1 secs Computing kpt #: 10 total cpu time spent up to now is 51.1 secs Computing kpt #: 11 total cpu time spent up to now is 52.1 secs Computing kpt #: 12 total cpu time spent up to now is 53.1 secs Computing kpt #: 13 total cpu time spent up to now is 54.1 secs Computing kpt #: 14 total cpu time spent up to now is 55.2 secs Computing kpt #: 15 total cpu time spent up to now is 56.2 secs Computing kpt #: 16 total cpu time spent up to now is 57.4 secs Computing kpt #: 17 total cpu time spent up to now is 58.6 secs Computing kpt #: 18 total cpu time spent up to now is 60.2 secs Computing kpt #: 19 total cpu time spent up to now is 61.4 secs Computing kpt #: 20 total cpu time spent up to now is 62.5 secs Computing kpt #: 21 total cpu time spent up to now is 63.7 secs Computing kpt #: 22 total cpu time spent up to now is 65.1 secs Computing kpt #: 23 total cpu time spent up to now is 66.5 secs Computing kpt #: 24 total cpu time spent up to now is 67.7 secs Computing kpt #: 25 total cpu time spent up to now is 68.9 secs Computing kpt #: 26 total cpu time spent up to now is 70.2 secs Computing kpt #: 27 total cpu time spent up to now is 71.6 secs Computing kpt #: 28 total cpu time spent up to now is 72.8 secs Computing kpt #: 29 total cpu time spent up to now is 74.0 secs Computing kpt #: 30 total cpu time spent up to now is 75.2 secs Computing kpt #: 31 total cpu time spent up to now is 76.5 secs Computing kpt #: 32 total cpu time spent up to now is 77.9 secs Computing kpt #: 33 total cpu time spent up to now is 79.1 secs Computing kpt #: 34 total cpu time spent up to now is 80.3 secs Computing kpt #: 35 total cpu time spent up to now is 81.5 secs Computing kpt #: 36 total cpu time spent up to now is 82.7 secs Computing kpt #: 37 total cpu time spent up to now is 84.2 secs Computing kpt #: 38 total cpu time spent up to now is 85.4 secs Computing kpt #: 39 total cpu time spent up to now is 86.6 secs Computing kpt #: 40 total cpu time spent up to now is 87.8 secs Computing kpt #: 41 total cpu time spent up to now is 89.0 secs Computing kpt #: 42 total cpu time spent up to now is 90.2 secs Computing kpt #: 43 total cpu time spent up to now is 91.4 secs Computing kpt #: 44 total cpu time spent up to now is 92.6 secs Computing kpt #: 45 total cpu time spent up to now is 93.8 secs Computing kpt #: 46 total cpu time spent up to now is 95.1 secs Computing kpt #: 47 total cpu time spent up to now is 96.4 secs Computing kpt #: 48 total cpu time spent up to now is 97.7 secs Computing kpt #: 49 total cpu time spent up to now is 99.1 secs Computing kpt #: 50 total cpu time spent up to now is 100.8 secs Computing kpt #: 51 total cpu time spent up to now is 102.2 secs Computing kpt #: 52 total cpu time spent up to now is 103.5 secs Computing kpt #: 53 total cpu time spent up to now is 105.0 secs Computing kpt #: 54 total cpu time spent up to now is 106.4 secs Computing kpt #: 55 total cpu time spent up to now is 107.7 secs Computing kpt #: 56 total cpu time spent up to now is 109.0 secs Computing kpt #: 57 total cpu time spent up to now is 110.2 secs Computing kpt #: 58 total cpu time spent up to now is 111.4 secs Computing kpt #: 59 total cpu time spent up to now is 112.6 secs Computing kpt #: 60 total cpu time spent up to now is 113.9 secs Computing kpt #: 61 total cpu time spent up to now is 115.2 secs Computing kpt #: 62 total cpu time spent up to now is 116.7 secs Computing kpt #: 63 total cpu time spent up to now is 118.1 secs Computing kpt #: 64 total cpu time spent up to now is 119.4 secs Computing kpt #: 65 total cpu time spent up to now is 120.8 secs Computing kpt #: 66 total cpu time spent up to now is 122.4 secs Computing kpt #: 67 total cpu time spent up to now is 123.8 secs Computing kpt #: 68 total cpu time spent up to now is 125.0 secs Computing kpt #: 69 total cpu time spent up to now is 126.5 secs Computing kpt #: 70 total cpu time spent up to now is 127.8 secs Computing kpt #: 71 total cpu time spent up to now is 129.2 secs Computing kpt #: 72 total cpu time spent up to now is 130.5 secs Computing kpt #: 73 total cpu time spent up to now is 131.7 secs Computing kpt #: 74 total cpu time spent up to now is 133.0 secs Computing kpt #: 75 total cpu time spent up to now is 134.4 secs Computing kpt #: 76 total cpu time spent up to now is 135.8 secs Computing kpt #: 77 total cpu time spent up to now is 137.1 secs Computing kpt #: 78 total cpu time spent up to now is 138.3 secs Computing kpt #: 79 total cpu time spent up to now is 139.6 secs Computing kpt #: 80 total cpu time spent up to now is 140.8 secs Computing kpt #: 81 total cpu time spent up to now is 142.1 secs Computing kpt #: 82 total cpu time spent up to now is 143.3 secs Computing kpt #: 83 total cpu time spent up to now is 144.6 secs Computing kpt #: 84 total cpu time spent up to now is 145.7 secs Computing kpt #: 85 total cpu time spent up to now is 146.9 secs Computing kpt #: 86 total cpu time spent up to now is 148.2 secs Computing kpt #: 87 total cpu time spent up to now is 149.4 secs Computing kpt #: 88 total cpu time spent up to now is 150.6 secs Computing kpt #: 89 total cpu time spent up to now is 151.8 secs Computing kpt #: 90 total cpu time spent up to now is 153.0 secs Computing kpt #: 91 total cpu time spent up to now is 154.2 secs Computing kpt #: 92 total cpu time spent up to now is 155.5 secs Computing kpt #: 93 total cpu time spent up to now is 156.7 secs Computing kpt #: 94 total cpu time spent up to now is 157.8 secs Computing kpt #: 95 total cpu time spent up to now is 159.1 secs Computing kpt #: 96 total cpu time spent up to now is 160.3 secs Computing kpt #: 97 total cpu time spent up to now is 161.5 secs Computing kpt #: 98 total cpu time spent up to now is 162.8 secs Computing kpt #: 99 total cpu time spent up to now is 164.0 secs Computing kpt #: 100 total cpu time spent up to now is 165.4 secs Computing kpt #: 101 total cpu time spent up to now is 166.6 secs Computing kpt #: 102 total cpu time spent up to now is 167.9 secs Computing kpt #: 103 total cpu time spent up to now is 169.2 secs Computing kpt #: 104 total cpu time spent up to now is 170.4 secs Computing kpt #: 105 total cpu time spent up to now is 171.7 secs Computing kpt #: 106 total cpu time spent up to now is 173.0 secs Computing kpt #: 107 total cpu time spent up to now is 174.3 secs Computing kpt #: 108 total cpu time spent up to now is 175.5 secs Computing kpt #: 109 total cpu time spent up to now is 176.7 secs Computing kpt #: 110 total cpu time spent up to now is 177.9 secs Computing kpt #: 111 total cpu time spent up to now is 179.2 secs Computing kpt #: 112 total cpu time spent up to now is 180.3 secs Computing kpt #: 113 total cpu time spent up to now is 181.4 secs Computing kpt #: 114 total cpu time spent up to now is 182.4 secs Computing kpt #: 115 total cpu time spent up to now is 183.6 secs Computing kpt #: 116 total cpu time spent up to now is 184.7 secs Computing kpt #: 117 total cpu time spent up to now is 185.7 secs Computing kpt #: 118 total cpu time spent up to now is 186.8 secs Computing kpt #: 119 total cpu time spent up to now is 187.8 secs Computing kpt #: 120 total cpu time spent up to now is 188.8 secs Computing kpt #: 121 total cpu time spent up to now is 189.8 secs Computing kpt #: 122 total cpu time spent up to now is 190.8 secs Computing kpt #: 123 total cpu time spent up to now is 191.8 secs Computing kpt #: 124 total cpu time spent up to now is 192.8 secs Computing kpt #: 125 total cpu time spent up to now is 193.8 secs Computing kpt #: 126 total cpu time spent up to now is 194.8 secs Computing kpt #: 127 total cpu time spent up to now is 195.8 secs Computing kpt #: 128 total cpu time spent up to now is 196.8 secs Computing kpt #: 129 total cpu time spent up to now is 197.8 secs Computing kpt #: 130 total cpu time spent up to now is 198.8 secs Computing kpt #: 131 total cpu time spent up to now is 199.7 secs Computing kpt #: 132 total cpu time spent up to now is 200.7 secs Computing kpt #: 133 total cpu time spent up to now is 201.7 secs Computing kpt #: 134 total cpu time spent up to now is 202.7 secs Computing kpt #: 135 total cpu time spent up to now is 203.7 secs Computing kpt #: 136 total cpu time spent up to now is 204.7 secs Computing kpt #: 137 total cpu time spent up to now is 205.6 secs Computing kpt #: 138 total cpu time spent up to now is 206.6 secs Computing kpt #: 139 total cpu time spent up to now is 207.5 secs Computing kpt #: 140 total cpu time spent up to now is 208.4 secs Computing kpt #: 141 total cpu time spent up to now is 209.4 secs Computing kpt #: 142 total cpu time spent up to now is 210.4 secs Computing kpt #: 143 total cpu time spent up to now is 211.3 secs Computing kpt #: 144 total cpu time spent up to now is 212.2 secs Computing kpt #: 145 total cpu time spent up to now is 213.1 secs Computing kpt #: 146 total cpu time spent up to now is 214.1 secs Computing kpt #: 147 total cpu time spent up to now is 215.1 secs Computing kpt #: 148 total cpu time spent up to now is 216.1 secs Computing kpt #: 149 total cpu time spent up to now is 217.0 secs Computing kpt #: 150 total cpu time spent up to now is 217.9 secs Computing kpt #: 151 total cpu time spent up to now is 218.9 secs Computing kpt #: 152 total cpu time spent up to now is 219.9 secs Computing kpt #: 153 total cpu time spent up to now is 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Computing kpt #: 169 total cpu time spent up to now is 236.6 secs Computing kpt #: 170 total cpu time spent up to now is 237.7 secs Computing kpt #: 171 total cpu time spent up to now is 238.9 secs Computing kpt #: 172 total cpu time spent up to now is 240.1 secs Computing kpt #: 173 total cpu time spent up to now is 241.2 secs Computing kpt #: 174 total cpu time spent up to now is 242.4 secs Computing kpt #: 175 total cpu time spent up to now is 243.6 secs Computing kpt #: 176 total cpu time spent up to now is 244.8 secs Computing kpt #: 177 total cpu time spent up to now is 246.1 secs Computing kpt #: 178 total cpu time spent up to now is 247.3 secs Computing kpt #: 179 total cpu time spent up to now is 248.5 secs Computing kpt #: 180 total cpu time spent up to now is 249.8 secs Computing kpt #: 181 total cpu time spent up to now is 251.1 secs Computing kpt #: 182 total cpu time spent up to now is 252.4 secs Computing kpt #: 183 total cpu time spent up to now is 253.7 secs Computing kpt #: 184 total cpu time spent up to now is 255.0 secs Computing kpt #: 185 total cpu time spent up to now is 256.5 secs Computing kpt #: 186 total cpu time spent up to now is 257.9 secs Computing kpt #: 187 total cpu time spent up to now is 259.5 secs Computing kpt #: 188 total cpu time spent up to now is 261.2 secs Computing kpt #: 189 total cpu time spent up to now is 262.7 secs Computing kpt #: 190 total cpu time spent up to now is 264.9 secs Computing kpt #: 191 total cpu time spent up to now is 266.8 secs Computing kpt #: 192 total cpu time spent up to now is 269.0 secs Computing kpt #: 193 total cpu time spent up to now is 270.7 secs Computing kpt #: 194 total cpu time spent up to now is 272.3 secs Computing kpt #: 195 total cpu time spent up to now is 273.7 secs Computing kpt #: 196 total cpu time spent up to now is 275.1 secs Computing kpt #: 197 total cpu time spent up to now is 276.5 secs Computing kpt #: 198 total cpu time spent up to now is 277.9 secs Computing kpt #: 199 total cpu time spent up to now is 279.1 secs Computing kpt #: 200 total cpu time spent up to now is 280.5 secs Computing kpt #: 201 total cpu time spent up to now is 281.8 secs Computing kpt #: 202 total cpu time spent up to now is 283.1 secs Computing kpt #: 203 total cpu time spent up to now is 284.4 secs Computing kpt #: 204 total cpu time spent up to now is 285.7 secs Computing kpt #: 205 total cpu time spent up to now is 286.9 secs Computing kpt #: 206 total cpu time spent up to now is 288.6 secs Computing kpt #: 207 total cpu time spent up to now is 290.8 secs Computing kpt #: 208 total cpu time spent up to now is 293.0 secs Computing kpt #: 209 total cpu time spent up to now is 294.9 secs Computing kpt #: 210 total cpu time spent up to now is 296.2 secs Computing kpt #: 211 total cpu time spent up to now is 297.4 secs Computing kpt #: 212 total cpu time spent up to now is 298.7 secs Computing kpt #: 213 total cpu time spent up to now is 300.0 secs Computing kpt #: 214 total cpu time spent up to now is 301.2 secs Computing kpt #: 215 total cpu time spent up to now is 302.4 secs Computing kpt #: 216 total cpu time spent up to now is 303.7 secs Computing kpt #: 217 total cpu time spent up to now is 304.9 secs Computing kpt #: 218 total cpu time spent up to now is 306.2 secs Computing kpt #: 219 total cpu time spent up to now is 307.4 secs Computing kpt #: 220 total cpu time spent up to now is 308.6 secs Computing kpt #: 221 total cpu time spent up to now is 309.7 secs Computing kpt #: 222 total cpu time spent up to now is 310.9 secs Computing kpt #: 223 total cpu time spent up to now is 312.1 secs Computing kpt #: 224 total cpu time spent up to now is 313.2 secs Computing kpt #: 225 total cpu time spent up to now is 314.3 secs Computing kpt #: 226 total cpu time spent up to now is 315.5 secs Computing kpt #: 227 total cpu time spent up to now is 316.7 secs Computing kpt #: 228 total cpu time spent up to now is 317.8 secs Computing kpt #: 229 total cpu time spent up to now is 319.0 secs Computing kpt #: 230 total cpu time spent up to now is 320.2 secs Computing kpt #: 231 total cpu time spent up to now is 321.3 secs Computing kpt #: 232 total cpu time spent up to now is 322.5 secs Computing kpt #: 233 total cpu time spent up to now is 323.7 secs Computing kpt #: 234 total cpu time spent up to now is 324.9 secs Computing kpt #: 235 total cpu time spent up to now is 326.0 secs Computing kpt #: 236 total cpu time spent up to now is 327.2 secs Computing kpt #: 237 total cpu time spent up to now is 328.3 secs Computing kpt #: 238 total cpu time spent up to now is 329.6 secs Computing kpt #: 239 total cpu time spent up to now is 330.8 secs Computing kpt #: 240 total cpu time spent up to now is 332.0 secs Computing kpt #: 241 total cpu time spent up to now is 333.2 secs Computing kpt #: 242 total cpu time spent up to now is 334.4 secs Computing kpt #: 243 total cpu time spent up to now is 335.6 secs Computing kpt #: 244 total cpu time spent up to now is 336.8 secs Computing kpt #: 245 total cpu time spent up to now is 338.0 secs Computing kpt #: 246 total cpu time spent up to now is 339.2 secs Computing kpt #: 247 total cpu time spent up to now is 340.4 secs Computing kpt #: 248 total cpu time spent up to now is 341.6 secs Computing kpt #: 249 total cpu time spent up to now is 343.9 secs Computing kpt #: 250 total cpu time spent up to now is 345.1 secs Computing kpt #: 251 total cpu time spent up to now is 346.3 secs Computing kpt #: 252 total cpu time spent up to now is 347.5 secs Computing kpt #: 253 total cpu time spent up to now is 348.8 secs Computing kpt #: 254 total cpu time spent up to now is 349.9 secs Computing kpt #: 255 total cpu time spent up to now is 351.1 secs Computing kpt #: 256 total cpu time spent up to now is 352.3 secs Computing kpt #: 257 total cpu time spent up to now is 353.6 secs Computing kpt #: 258 total cpu time spent up to now is 354.8 secs Computing kpt #: 259 total cpu time spent up to now is 356.0 secs Computing kpt #: 260 total cpu time spent up to now is 357.2 secs Computing kpt #: 261 total cpu time spent up to now is 358.4 secs Computing kpt #: 262 total cpu time spent up to now is 359.7 secs Computing kpt #: 263 total cpu time spent up to now is 360.9 secs Computing kpt #: 264 total cpu time spent up to now is 362.0 secs Computing kpt #: 265 total cpu time spent up to now is 363.2 secs Computing kpt #: 266 total cpu time spent up to now is 364.4 secs Computing kpt #: 267 total cpu time spent up to now is 365.6 secs Computing kpt #: 268 total cpu time spent up to now is 366.8 secs Computing kpt #: 269 total cpu time spent up to now is 368.0 secs Computing kpt #: 270 total cpu time spent up to now is 369.2 secs Computing kpt #: 271 total cpu time spent up to now is 370.3 secs Computing kpt #: 272 total cpu time spent up to now is 371.6 secs Computing kpt #: 273 total cpu time spent up to now is 372.6 secs Computing kpt #: 274 total cpu time spent up to now is 373.7 secs Computing kpt #: 275 total cpu time spent up to now is 374.7 secs Computing kpt #: 276 total cpu time spent up to now is 375.8 secs Computing kpt #: 277 total cpu time spent up to now is 376.9 secs Computing kpt #: 278 total cpu time spent up to now is 377.9 secs Computing kpt #: 279 total cpu time spent up to now is 379.0 secs Computing kpt #: 280 total cpu time spent up to now is 380.3 secs Computing kpt #: 281 total cpu time spent up to now is 381.4 secs Computing kpt #: 282 total cpu time spent up to now is 382.4 secs Computing kpt #: 283 total cpu time spent up to now is 383.4 secs Computing kpt #: 284 total cpu time spent up to now is 384.5 secs Computing kpt #: 285 total cpu time spent up to now is 385.5 secs Computing kpt #: 286 total cpu time spent up to now is 386.5 secs Computing kpt #: 287 total cpu time spent up to now is 387.5 secs Computing kpt #: 288 total cpu time spent up to now is 388.7 secs Computing kpt #: 289 total cpu time spent up to now is 390.0 secs Computing kpt #: 290 total cpu time spent up to now is 391.2 secs Computing kpt #: 291 total cpu time spent up to now is 392.4 secs Computing kpt #: 292 total cpu time spent up to now is 393.6 secs Computing kpt #: 293 total cpu time spent up to now is 394.7 secs Computing kpt #: 294 total cpu time spent up to now is 395.9 secs Computing kpt #: 295 total cpu time spent up to now is 397.1 secs Computing kpt #: 296 total cpu time spent up to now is 398.3 secs Computing kpt #: 297 total cpu time spent up to now is 399.5 secs Computing kpt #: 298 total cpu time spent up to now is 400.8 secs Computing kpt #: 299 total cpu time spent up to now is 402.0 secs Computing kpt #: 300 total cpu time spent up to now is 403.2 secs Computing kpt #: 301 total cpu time spent up to now is 404.4 secs Computing kpt #: 302 total cpu time spent up to now is 405.8 secs Computing kpt #: 303 total cpu time spent up to now is 407.0 secs Computing kpt #: 304 total cpu time spent up to now is 408.4 secs Computing kpt #: 305 total cpu time spent up to now is 409.6 secs ethr = 3.57E-11, avg # of iterations = 23.8 total cpu time spent up to now is 409.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3345 PWs) bands (ev): -9.5300 -9.5300 -7.0481 -7.0481 -3.2006 -3.2006 1.9456 1.9456 2.1313 2.1313 2.2072 2.2072 2.8092 2.8092 2.8478 2.8478 2.8479 2.8479 4.0821 4.0821 4.1404 4.1404 5.5871 5.5871 6.2939 6.2939 6.4348 6.4348 6.8651 6.8651 7.0504 7.0504 7.1760 7.1760 9.0237 9.0237 k = 0.0109-0.0163-0.0100 ( 3341 PWs) bands (ev): -9.5290 -9.5289 -7.0479 -7.0477 -3.2024 -3.2013 1.9115 1.9243 2.1089 2.1090 2.2477 2.2507 2.8025 2.8156 2.8329 2.8450 2.8544 2.8713 4.0797 4.0845 4.1402 4.1407 5.5844 5.5853 6.2902 6.2915 6.4293 6.4302 6.8639 6.8678 7.0497 7.0506 7.1784 7.1862 9.0264 9.0336 k = 0.0217-0.0325-0.0199 ( 3330 PWs) bands (ev): -9.5259 -9.5259 -7.0470 -7.0465 -3.2068 -3.2045 1.8367 1.8587 2.0856 2.0872 2.3119 2.3226 2.7958 2.8134 2.8307 2.8438 2.8695 2.9054 4.0776 4.0872 4.1401 4.1412 5.5774 5.5792 6.2798 6.2826 6.4149 6.4160 6.8641 6.8718 7.0501 7.0519 7.1920 7.2070 9.0416 9.0557 k = 0.0326-0.0488-0.0299 ( 3330 PWs) bands (ev): -9.5209 -9.5208 -7.0454 -7.0447 -3.2136 -3.2102 1.7433 1.7712 2.0691 2.0713 2.3714 2.3908 2.7878 2.8034 2.8355 2.8436 2.8999 2.9529 4.0756 4.0899 4.1402 4.1418 5.5662 5.5690 6.2616 6.2661 6.3935 6.3939 6.8658 6.8769 7.0548 7.0576 7.2134 7.2346 9.0690 9.0895 k = 0.0435-0.0651-0.0399 ( 3331 PWs) bands (ev): -9.5139 -9.5138 -7.0431 -7.0422 -3.2231 -3.2186 1.6431 1.6750 2.0535 2.0559 2.4197 2.4459 2.7781 2.7919 2.8397 2.8441 2.9489 3.0144 4.0738 4.0929 4.1405 4.1425 5.5509 5.5548 6.2343 6.2403 6.3670 6.3681 6.8690 6.8827 7.0662 7.0696 7.2396 7.2664 9.1078 9.1342 k = 0.0543-0.0814-0.0499 ( 3326 PWs) bands (ev): -9.5049 -9.5047 -7.0402 -7.0391 -3.2351 -3.2295 1.5410 1.5759 2.0363 2.0389 2.4557 2.4852 2.7662 2.7792 2.8433 2.8452 3.0157 3.0888 4.0723 4.0960 4.1410 4.1433 5.5320 5.5372 6.1967 6.2038 6.3385 6.3414 6.8734 6.8891 7.0852 7.0889 7.2690 7.3008 9.1572 9.1887 k = 0.0652-0.0976-0.0598 ( 3326 PWs) bands (ev): -9.4938 -9.4936 -7.0367 -7.0353 -3.2499 -3.2432 1.4393 1.4765 2.0169 2.0195 2.4808 2.5102 2.7521 2.7649 2.8469 2.8469 3.0963 3.1729 4.0712 4.0994 4.1419 4.1442 5.5098 5.5164 6.1495 6.1567 6.3103 6.3146 6.8790 6.8958 7.1118 7.1155 7.3006 7.3370 9.2159 9.2519 k = 0.0761-0.1139-0.0698 ( 3331 PWs) bands (ev): -9.4808 -9.4806 -7.0325 -7.0309 -3.2674 -3.2597 1.3394 1.3785 1.9949 1.9977 2.4971 2.5241 2.7356 2.7490 2.8491 2.8506 3.1858 3.2632 4.0706 4.1030 4.1431 4.1452 5.4847 5.4928 6.0944 6.1011 6.2823 6.2876 6.8853 6.9027 7.1456 7.1492 7.3344 7.3748 9.2827 9.3224 k = 0.0870-0.1302-0.0798 ( 3337 PWs) bands (ev): -9.4658 -9.4656 -7.0278 -7.0260 -3.2877 -3.2790 1.2422 1.2828 1.9705 1.9735 2.5068 2.5298 2.7170 2.7314 2.8517 2.8544 3.2798 3.3563 4.0707 4.1071 4.1450 4.1465 5.4572 5.4670 6.0339 6.0395 6.2538 6.2599 6.8922 6.9095 7.1860 7.1895 7.3703 7.4145 9.3562 9.3987 k = 0.0978-0.1464-0.0897 ( 3341 PWs) bands (ev): -9.4489 -9.4486 -7.0225 -7.0205 -3.3109 -3.3012 1.1484 1.1901 1.9439 1.9470 2.5111 2.5294 2.6964 2.7124 2.8548 2.8587 3.3746 3.4492 4.0717 4.1115 4.1476 4.1480 5.4278 5.4390 5.9699 5.9743 6.2242 6.2310 6.8994 6.9161 7.2325 7.2358 7.4089 7.4563 9.4347 9.4795 k = 0.1087-0.1627-0.0997 ( 3336 PWs) bands (ev): -9.4301 -9.4298 -7.0167 -7.0145 -3.3370 -3.3265 1.0585 1.1012 1.9152 1.9185 2.5111 2.5240 2.6739 2.6922 2.8583 2.8633 3.4672 3.5393 4.0741 4.1164 4.1499 4.1517 5.3969 5.4094 5.9045 5.9074 6.1931 6.2006 6.9067 6.9225 7.2844 7.2877 7.4504 7.5006 9.5169 9.5631 k = 0.1196-0.1790-0.1097 ( 3332 PWs) bands (ev): -9.4093 -9.4090 -7.0105 -7.0081 -3.3662 -3.3549 0.9730 1.0164 1.8846 1.8881 2.5073 2.5144 2.6498 2.6711 2.8623 2.8682 3.5551 3.6242 4.0782 4.1215 4.1525 4.1577 5.3648 5.3781 5.8391 5.8406 6.1604 6.1685 6.9142 6.9287 7.3414 7.3447 7.4952 7.5478 9.6009 9.6481 k = 0.1304-0.1952-0.1196 ( 3337 PWs) bands (ev): -9.3866 -9.3863 -7.0039 -7.0012 -3.3984 -3.3864 0.8922 0.9361 1.8524 1.8561 2.4998 2.5006 2.6245 2.6494 2.8666 2.8735 3.6357 3.7016 4.0845 4.1264 4.1562 4.1669 5.3317 5.3452 5.7751 5.7753 6.1260 6.1349 6.9218 6.9350 7.4028 7.4063 7.5439 7.5983 9.6853 9.7327 k = 0.1413-0.2115-0.1296 ( 3345 PWs) bands (ev): -9.3621 -9.3617 -6.9969 -6.9941 -3.4338 -3.4210 0.8164 0.8607 1.8189 1.8227 2.4827 2.4884 2.5988 2.6276 2.8714 2.8791 3.7066 3.7693 4.0932 4.1307 4.1619 4.1802 5.2978 5.3105 5.7124 5.7146 6.0901 6.0997 6.9297 6.9414 7.4681 7.4721 7.5966 7.6523 9.7683 9.8153 k = 0.1522-0.2278-0.1396 ( 3335 PWs) bands (ev): -9.3358 -9.3354 -6.9897 -6.9866 -3.4722 -3.4589 0.7459 0.7905 1.7842 1.7881 2.4609 2.4725 2.5734 2.6058 2.8765 2.8851 3.7657 3.8259 4.1038 4.1345 4.1713 4.1982 5.2628 5.2735 5.6539 5.6585 6.0528 6.0632 6.9382 6.9483 7.5369 7.5416 7.6537 7.7100 9.8482 9.8943 k = 0.1630-0.2441-0.1496 ( 3331 PWs) bands (ev): -9.3076 -9.3072 -6.9822 -6.9789 -3.5138 -3.4998 0.6808 0.7256 1.7486 1.7527 2.4352 2.4517 2.5491 2.5842 2.8820 2.8913 3.8119 3.8705 4.1141 4.1378 4.1867 4.2203 5.2265 5.2339 5.6010 5.6084 6.0143 6.0255 6.9474 6.9559 7.6088 7.6144 7.7154 7.7715 9.9235 9.9681 k = 0.1739-0.2603-0.1595 ( 3330 PWs) bands (ev): -9.2777 -9.2773 -6.9745 -6.9711 -3.5583 -3.5439 0.6214 0.6662 1.7123 1.7166 2.4058 2.4256 2.5262 2.5627 2.8878 2.8979 3.8455 3.9040 4.1222 4.1407 4.2086 4.2446 5.1884 5.1912 5.5550 5.5654 5.9748 5.9867 6.9575 6.9646 7.6833 7.6901 7.7817 7.8371 9.9926 10.0351 k = 0.1848-0.2766-0.1695 ( 3326 PWs) bands (ev): -9.2461 -9.2456 -6.9668 -6.9632 -3.6057 -3.5910 0.5677 0.6123 1.6756 1.6800 2.3733 2.3949 2.5046 2.5409 2.8939 2.9048 3.8686 3.9282 4.1278 4.1433 4.2351 4.2687 5.1452 5.1481 5.5168 5.5302 5.9343 5.9471 6.9688 6.9745 7.7603 7.7684 7.8525 7.9066 10.0544 10.0943 k = 0.1957-0.2929-0.1795 ( 3318 PWs) bands (ev): -9.2128 -9.2123 -6.9591 -6.9553 -3.6560 -3.6410 0.5197 0.5642 1.6386 1.6432 2.3381 2.3603 2.4835 2.5187 2.9004 2.9120 3.8837 3.9452 4.1316 4.1457 4.2626 4.2901 5.0963 5.1053 5.4870 5.5027 5.8933 5.9068 6.9813 6.9857 7.8395 7.8488 7.9279 7.9801 10.1080 10.1449 k = 0.2065-0.3091-0.1894 ( 3318 PWs) bands (ev): -9.1779 -9.1774 -6.9516 -6.9476 -3.7088 -3.6937 0.4775 0.5216 1.6015 1.6062 2.3005 2.3227 2.4622 2.4956 2.9072 2.9193 3.8932 3.9570 4.1343 4.1480 4.2881 4.3071 5.0451 5.0602 5.4651 5.4822 5.8517 5.8660 6.9951 6.9985 7.9206 7.9310 8.0074 8.0576 10.1529 10.1866 k = 0.2174-0.3254-0.1994 ( 3317 PWs) bands (ev): -9.1414 -9.1409 -6.9442 -6.9400 -3.7641 -3.7488 0.4410 0.4847 1.5646 1.5694 2.2610 2.2828 2.4402 2.4716 2.9141 2.9269 3.8990 3.9650 4.1363 4.1502 4.3098 4.3188 4.9925 5.0135 5.4501 5.4676 5.8099 5.8248 7.0103 7.0127 8.0034 8.0144 8.0909 8.1389 10.1895 10.2198 k = 0.2283-0.3417-0.2094 ( 3324 PWs) bands (ev): -9.1034 -9.1030 -6.9371 -6.9328 -3.8215 -3.8062 0.4100 0.4533 1.5279 1.5329 2.2200 2.2413 2.4171 2.4463 2.9213 2.9346 3.9022 3.9704 4.1380 4.1522 4.3251 4.3269 4.9394 4.9659 5.4405 5.4576 5.7679 5.7835 7.0266 7.0284 8.0872 8.0985 8.1783 8.2239 10.2182 10.2452 k = 0.2391-0.3579-0.2193 ( 3317 PWs) bands (ev): -9.0640 -9.0636 -6.9304 -6.9260 -3.8808 -3.8656 0.3846 0.4273 1.4916 1.4967 2.1779 2.1985 2.3927 2.4197 2.9287 2.9425 3.9037 3.9739 4.1394 4.1540 4.3264 4.3391 4.8865 4.9183 5.4347 5.4510 5.7260 5.7421 7.0441 7.0454 8.1716 8.1827 8.2694 8.3126 10.2401 10.2639 k = 0.2500-0.3742-0.2293 ( 3317 PWs) bands (ev): -9.0233 -9.0228 -6.9243 -6.9197 -3.9417 -3.9266 0.3644 0.4065 1.4559 1.4612 2.1348 2.1547 2.3667 2.3916 2.9363 2.9505 3.9041 3.9759 4.1407 4.1557 4.3234 4.3469 4.8344 4.8711 5.4314 5.4464 5.6843 5.7010 7.0624 7.0634 8.2557 8.2664 8.3640 8.4047 10.2562 10.2770 k = 0.2609-0.3905-0.2393 ( 3315 PWs) bands (ev): -8.9813 -8.9808 -6.9188 -6.9141 -4.0038 -3.9889 0.3494 0.3907 1.4209 1.4263 2.0913 2.1104 2.3392 2.3621 2.9440 2.9586 3.9037 3.9770 4.1420 4.1571 4.3171 4.3509 4.7836 4.8251 5.4291 5.4430 5.6431 5.6601 7.0814 7.0823 8.3391 8.3492 8.4618 8.4996 10.2678 10.2858 k = 0.2717-0.4068-0.2493 ( 3317 PWs) bands (ev): -8.9382 -8.9377 -6.9140 -6.9092 -4.0668 -4.0522 0.3392 0.3798 1.3867 1.3923 2.0474 2.0658 2.3102 2.3310 2.9518 2.9666 3.9029 3.9773 4.1432 4.1581 4.3084 4.3515 4.7346 4.7804 5.4270 5.4399 5.6024 5.6196 7.1007 7.1018 8.4210 8.4305 8.5621 8.5968 10.2757 10.2912 k = 0.2826-0.4230-0.2592 ( 3323 PWs) bands (ev): -8.8940 -8.8935 -6.9101 -6.9052 -4.1303 -4.1160 0.3337 0.3734 1.3535 1.3592 2.0034 2.0211 2.2796 2.2984 2.9597 2.9747 3.9019 3.9770 4.1444 4.1586 4.2982 4.3495 4.6875 4.7375 5.4243 5.4365 5.5627 5.5798 7.1203 7.1216 8.5011 8.5100 8.6643 8.6956 10.2808 10.2940 k = 0.2935-0.4393-0.2692 ( 3323 PWs) bands (ev): -8.8489 -8.8484 -6.9072 -6.9023 -4.1939 -4.1799 0.3325 0.3714 1.3213 1.3272 1.9597 1.9766 2.2475 2.2644 2.9676 2.9828 3.9008 3.9763 4.1456 4.1585 4.2874 4.3455 4.6427 4.6967 5.4203 5.4325 5.5242 5.5406 7.1398 7.1415 8.5790 8.5873 8.7674 8.7951 10.2838 10.2949 k = 0.3043-0.4556-0.2792 ( 3323 PWs) bands (ev): -8.8030 -8.8025 -6.9054 -6.9004 -4.2572 -4.2437 0.3354 0.3734 1.2902 1.2963 1.9165 1.9326 2.2141 2.2292 2.9755 2.9907 3.8998 3.9753 4.1468 4.1575 4.2767 4.3399 4.6004 4.6579 5.4144 5.4275 5.4876 5.5024 7.1590 7.1611 8.6544 8.6621 8.8704 8.8942 10.2852 10.2944 k = 0.3152-0.4718-0.2891 ( 3320 PWs) bands (ev): -8.7564 -8.7560 -6.9048 -6.8998 -4.3198 -4.3068 0.3422 0.3792 1.2603 1.2666 1.8739 1.8892 2.1794 2.1927 2.9834 2.9986 3.8990 3.9740 4.1480 4.1556 4.2668 4.3332 4.5607 4.6213 5.4047 5.4216 5.4547 5.4651 7.1777 7.1803 8.7270 8.7341 8.9722 8.9921 10.2853 10.2928 k = 0.3261-0.4881-0.2991 ( 3322 PWs) bands (ev): -8.7094 -8.7091 -6.9055 -6.9005 -4.3814 -4.3688 0.3524 0.3884 1.2317 1.2382 1.8322 1.8467 2.1437 2.1553 2.9912 3.0063 3.8983 3.9724 4.1491 4.1524 4.2582 4.3257 4.5237 4.5870 5.3876 5.4144 5.4292 5.4292 7.1958 7.1989 8.7965 8.8031 9.0717 9.0876 10.2844 10.2904 k = 0.3370-0.5044-0.3091 ( 3318 PWs) bands (ev): -8.6622 -8.6619 -6.9075 -6.9026 -4.4413 -4.4293 0.3658 0.4008 1.2045 1.2112 1.7916 1.8053 2.1071 2.1171 2.9989 3.0137 3.8980 3.9707 4.1480 4.1501 4.2513 4.3175 4.4896 4.5550 5.3616 5.3933 5.4077 5.4131 7.2132 7.2167 8.8627 8.8688 9.1679 9.1799 10.2827 10.2874 k = 0.3478-0.5206-0.3190 ( 3316 PWs) bands (ev): -8.6149 -8.6146 -6.9110 -6.9062 -4.4994 -4.4880 0.3820 0.4159 1.1787 1.1856 1.7523 1.7652 2.0699 2.0784 3.0065 3.0209 3.8979 3.9688 4.1425 4.1509 4.2462 4.3090 4.4587 4.5253 5.3317 5.3600 5.3989 5.4015 7.2297 7.2336 8.9254 8.9310 9.2598 9.2681 10.2804 10.2840 k = 0.3587-0.5369-0.3290 ( 3312 PWs) bands (ev): -8.5679 -8.5677 -6.9160 -6.9112 -4.5552 -4.5443 0.4008 0.4335 1.1544 1.1615 1.7144 1.7265 2.0324 2.0395 3.0138 3.0278 3.8982 3.9667 4.1362 4.1514 4.2426 4.3002 4.4310 4.4979 5.3016 5.3278 5.3899 5.3912 7.2453 7.2494 8.9843 8.9894 9.3465 9.3513 10.2776 10.2804 k = 0.3696-0.5532-0.3390 ( 3317 PWs) bands (ev): -8.5214 -8.5212 -6.9223 -6.9177 -4.6082 -4.5981 0.4217 0.4532 1.1316 1.1389 1.6782 1.6894 1.9948 2.0006 3.0209 3.0343 3.8988 3.9645 4.1293 4.1515 4.2404 4.2911 4.4065 4.4727 5.2724 5.2972 5.3804 5.3811 7.2598 7.2642 9.0393 9.0440 9.4272 9.4290 10.2746 10.2767 k = 0.3804-0.5695-0.3490 ( 3319 PWs) bands (ev): -8.4758 -8.4756 -6.9301 -6.9256 -4.6583 -4.6488 0.4443 0.4746 1.1105 1.1179 1.6437 1.6541 1.9577 1.9623 3.0277 3.0405 3.8997 3.9621 4.1224 4.1509 4.2393 4.2821 4.3856 4.4497 5.2448 5.2684 5.3709 5.3713 7.2733 7.2778 9.0903 9.0945 9.5005 9.5014 10.2716 10.2733 k = 0.3913-0.5857-0.3589 ( 3311 PWs) bands (ev): -8.4314 -8.4312 -6.9390 -6.9348 -4.7049 -4.6962 0.4683 0.4971 1.0909 1.0985 1.6111 1.6207 1.9212 1.9248 3.0341 3.0462 3.9010 3.9596 4.1158 4.1495 4.2389 4.2733 4.3682 4.4290 5.2191 5.2413 5.3614 5.3616 7.2857 7.2902 9.1370 9.1408 9.5655 9.5685 10.2689 10.2703 k = 0.4022-0.6020-0.3689 ( 3314 PWs) bands (ev): -8.3886 -8.3885 -6.9490 -6.9451 -4.7479 -4.7399 0.4931 0.5205 1.0730 1.0807 1.5806 1.5893 1.8860 1.8886 3.0402 3.0514 3.9026 3.9569 4.1097 4.1471 4.2390 4.2651 4.3539 4.4102 5.1953 5.2162 5.3521 5.3522 7.2970 7.3014 9.1795 9.1829 9.6237 9.6283 10.2666 10.2680 k = 0.4130-0.6183-0.3789 ( 3321 PWs) bands (ev): -8.3480 -8.3480 -6.9598 -6.9562 -4.7870 -4.7798 0.5183 0.5440 1.0568 1.0646 1.5523 1.5601 1.8525 1.8543 3.0458 3.0561 3.9045 3.9540 4.1044 4.1435 4.2393 4.2579 4.3426 4.3934 5.1738 5.1931 5.3432 5.3433 7.3072 7.3114 9.2177 9.2206 9.6750 9.6806 10.2651 10.2665 k = 0.4239-0.6345-0.3888 ( 3319 PWs) bands (ev): -8.3101 -8.3101 -6.9710 -6.9677 -4.8219 -4.8155 0.5434 0.5671 1.0424 1.0501 1.5263 1.5332 1.8212 1.8224 3.0510 3.0602 3.9067 3.9511 4.0999 4.1388 4.2398 4.2520 4.3339 4.3787 5.1547 5.1722 5.3349 5.3350 7.3162 7.3202 9.2514 9.2539 9.7193 9.7254 10.2644 10.2659 k = 0.4348-0.6508-0.3988 ( 3323 PWs) bands (ev): -8.2754 -8.2754 -6.9822 -6.9793 -4.8524 -4.8469 0.5677 0.5892 1.0299 1.0372 1.5029 1.5089 1.7926 1.7933 3.0557 3.0638 3.9092 3.9480 4.0964 4.1332 4.2403 4.2475 4.3273 4.3657 5.1381 5.1536 5.3274 5.3275 7.3241 7.3277 9.2807 9.2829 9.7568 9.7629 10.2646 10.2662 k = 0.4457-0.6671-0.4088 ( 3313 PWs) bands (ev): -8.2445 -8.2445 -6.9930 -6.9905 -4.8784 -4.8737 0.5905 0.6095 1.0192 1.0261 1.4824 1.4874 1.7674 1.7676 3.0599 3.0667 3.9119 3.9448 4.0940 4.1270 4.2408 4.2445 4.3227 4.3545 5.1241 5.1373 5.3208 5.3208 7.3309 7.3339 9.3055 9.3073 9.7877 9.7933 10.2657 10.2673 k = 0.4565-0.6834-0.4188 ( 3319 PWs) bands (ev): -8.2182 -8.2181 -7.0027 -7.0007 -4.8997 -4.8960 0.6112 0.6272 1.0104 1.0166 1.4649 1.4690 1.7458 1.7458 3.0634 3.0690 3.9148 3.9415 4.0927 4.1205 4.2411 4.2425 4.3197 4.3450 5.1127 5.1236 5.3153 5.3153 7.3364 7.3390 9.3259 9.3273 9.8123 9.8171 10.2673 10.2689 k = 0.4674-0.6996-0.4287 ( 3326 PWs) bands (ev): -8.1969 -8.1968 -7.0110 -7.0094 -4.9163 -4.9135 0.6289 0.6415 1.0038 1.0088 1.4509 1.4540 1.7284 1.7285 3.0664 3.0706 3.9179 3.9381 4.0925 4.1141 4.2412 4.2414 4.3181 4.3370 5.1042 5.1125 5.3108 5.3108 7.3409 7.3428 9.3417 9.3428 9.8310 9.8347 10.2693 10.2706 k = 0.4783-0.7159-0.4387 ( 3326 PWs) bands (ev): -8.1812 -8.1812 -7.0172 -7.0161 -4.9280 -4.9261 0.6430 0.6517 0.9993 1.0029 1.4407 1.4428 1.7158 1.7159 3.0687 3.0716 3.9211 3.9347 4.0935 4.1083 4.2410 4.2412 4.3180 4.3305 5.0984 5.1041 5.3076 5.3076 7.3441 7.3455 9.3531 9.3538 9.8441 9.8467 10.2711 10.2721 k = 0.4891-0.7322-0.4487 ( 3318 PWs) bands (ev): -8.1716 -8.1716 -7.0210 -7.0204 -4.9349 -4.9340 0.6526 0.6571 0.9970 0.9989 1.4346 1.4357 1.7081 1.7082 3.0705 3.0719 3.9244 3.9313 4.0957 4.1032 4.2409 4.2411 4.3192 4.3254 5.0956 5.0984 5.3056 5.3056 7.3462 7.3469 9.3600 9.3604 9.8521 9.8534 10.2725 10.2731 k = 0.5000-0.7484-0.4586 ( 3322 PWs) bands (ev): -8.1684 -8.1684 -7.0221 -7.0221 -4.9369 -4.9369 0.6574 0.6574 0.9968 0.9968 1.4329 1.4329 1.7055 1.7055 3.0715 3.0715 3.9278 3.9278 4.0989 4.0989 4.2410 4.2410 4.3216 4.3216 5.0956 5.0956 5.3050 5.3050 7.3471 7.3471 9.3624 9.3624 9.8552 9.8552 10.2732 10.2732 k = 0.5000-0.7484-0.4586 ( 3322 PWs) bands (ev): -8.1684 -8.1684 -7.0221 -7.0221 -4.9369 -4.9369 0.6574 0.6574 0.9968 0.9968 1.4329 1.4329 1.7055 1.7055 3.0715 3.0715 3.9278 3.9278 4.0989 4.0989 4.2410 4.2410 4.3216 4.3216 5.0956 5.0956 5.3050 5.3050 7.3471 7.3471 9.3624 9.3624 9.8552 9.8552 10.2732 10.2732 k = 0.5000-0.7372-0.4770 ( 3320 PWs) bands (ev): -8.1678 -8.1674 -7.0222 -7.0220 -4.9380 -4.9370 0.6466 0.6586 0.9897 1.0055 1.4285 1.4403 1.7048 1.7065 3.0693 3.0718 3.9211 3.9379 4.0952 4.1014 4.2393 4.2444 4.3182 4.3244 5.0881 5.0990 5.3086 5.3119 7.3457 7.3480 9.3548 9.3569 9.8543 9.8566 10.2799 10.2821 k = 0.5000-0.7259-0.4954 ( 3316 PWs) bands (ev): -8.1656 -8.1649 -7.0223 -7.0220 -4.9403 -4.9383 0.6268 0.6496 0.9849 1.0148 1.4273 1.4506 1.7043 1.7079 3.0652 3.0701 3.9174 3.9512 4.0905 4.1024 4.2389 4.2498 4.3143 4.3265 5.0770 5.0982 5.3225 5.3294 7.3436 7.3484 9.3349 9.3385 9.8536 9.8579 10.3022 10.3063 k = 0.5000-0.7146-0.5138 ( 3322 PWs) bands (ev): -8.1619 -8.1608 -7.0224 -7.0221 -4.9438 -4.9409 0.5993 0.6307 0.9828 1.0242 1.4288 1.4633 1.7040 1.7097 3.0591 3.0665 3.9165 3.9672 4.0851 4.1017 4.2395 4.2571 4.3102 4.3279 5.0625 5.0935 5.3466 5.3575 7.3409 7.3483 9.3043 9.3088 9.8522 9.8582 10.3392 10.3449 k = 0.5000-0.7034-0.5322 ( 3322 PWs) bands (ev): -8.1567 -8.1552 -7.0226 -7.0222 -4.9486 -4.9446 0.5651 0.6028 0.9836 1.0334 1.4327 1.4778 1.7041 1.7120 3.0513 3.0610 3.9177 3.9855 4.0792 4.0994 4.2408 4.2658 4.3064 4.3287 5.0452 5.0852 5.3807 5.3962 7.3375 7.3479 9.2652 9.2698 9.8489 9.8562 10.3902 10.3969 k = 0.5000-0.6921-0.5506 ( 3316 PWs) bands (ev): -8.1499 -8.1481 -7.0228 -7.0223 -4.9545 -4.9495 0.5253 0.5673 0.9867 1.0423 1.4383 1.4937 1.7047 1.7151 3.0415 3.0538 3.9206 4.0050 4.0728 4.0958 4.2424 4.2744 4.3044 4.3292 5.0253 5.0740 5.4243 5.4452 7.3336 7.3473 9.2195 9.2237 9.8424 9.8505 10.4540 10.4611 k = 0.5000-0.6808-0.5689 ( 3314 PWs) bands (ev): -8.1418 -8.1396 -7.0232 -7.0226 -4.9616 -4.9557 0.4809 0.5258 0.9918 1.0511 1.4449 1.5102 1.7060 1.7191 3.0300 3.0447 3.9244 4.0238 4.0663 4.0916 4.2439 4.2791 4.3072 4.3301 5.0034 5.0602 5.4773 5.5043 7.3290 7.3468 9.1692 9.1724 9.8316 9.8402 10.5296 10.5365 k = 0.5000-0.6696-0.5873 ( 3316 PWs) bands (ev): -8.1322 -8.1296 -7.0236 -7.0229 -4.9698 -4.9629 0.4329 0.4796 0.9985 1.0600 1.4517 1.5269 1.7084 1.7245 3.0168 3.0339 3.9285 4.0377 4.0619 4.0889 4.2452 4.2784 4.3146 4.3330 4.9798 5.0444 5.5389 5.5729 7.3241 7.3468 9.1157 9.1179 9.8155 9.8242 10.6156 10.6219 k = 0.5000-0.6583-0.6057 ( 3316 PWs) bands (ev): -8.1212 -8.1183 -7.0242 -7.0234 -4.9791 -4.9713 0.3824 0.4302 1.0063 1.0690 1.4582 1.5428 1.7123 1.7314 3.0019 3.0215 3.9324 4.0382 4.0622 4.0928 4.2459 4.2751 4.3204 4.3415 4.9552 5.0271 5.6083 5.6501 7.3191 7.3476 9.0599 9.0618 9.7935 9.8020 10.7110 10.7164 k = 0.5000-0.6470-0.6241 ( 3316 PWs) bands (ev): -8.1090 -8.1057 -7.0249 -7.0241 -4.9895 -4.9808 0.3303 0.3787 1.0151 1.0784 1.4637 1.5572 1.7185 1.7402 2.9855 3.0076 3.9355 4.0302 4.0597 4.1057 4.2458 4.2712 4.3235 4.3551 4.9300 5.0088 5.6843 5.7347 7.3144 7.3499 9.0027 9.0058 9.7652 9.7731 10.8142 10.8187 k = 0.5000-0.6358-0.6425 ( 3318 PWs) bands (ev): -8.0955 -8.0919 -7.0258 -7.0250 -5.0008 -4.9914 0.2774 0.3262 1.0246 1.0881 1.4678 1.5692 1.7277 1.7512 2.9677 2.9923 3.9372 4.0203 4.0540 4.1218 4.2447 4.2677 4.3263 4.3708 4.9047 4.9899 5.7653 5.8252 7.3105 7.3546 8.9454 8.9505 9.7303 9.7374 10.9234 10.9272 k = 0.5000-0.6245-0.6609 ( 3320 PWs) bands (ev): -8.0810 -8.0769 -7.0270 -7.0261 -5.0132 -5.0028 0.2246 0.2735 1.0346 1.0981 1.4701 1.5781 1.7406 1.7645 2.9486 2.9757 3.9366 4.0106 4.0469 4.1373 4.2423 4.2652 4.3302 4.3872 4.8796 4.9705 5.8493 5.9197 7.3086 7.3628 8.8891 8.8965 9.6888 9.6949 11.0364 11.0403 k = 0.5000-0.6132-0.6793 ( 3314 PWs) bands (ev): -8.0655 -8.0610 -7.0284 -7.0275 -5.0263 -5.0152 0.1724 0.2215 1.0451 1.1084 1.4705 1.5834 1.7574 1.7803 2.9284 2.9581 3.9331 4.0024 4.0392 4.1511 4.2387 4.2645 4.3354 4.4038 4.8552 4.9511 5.9338 6.0157 7.3099 7.3758 8.8347 8.8447 9.6409 9.6461 11.1504 11.1552 k = 0.5000-0.6020-0.6976 ( 3320 PWs) bands (ev): -8.0491 -8.0442 -7.0300 -7.0291 -5.0402 -5.0284 0.1216 0.1707 1.0558 1.1188 1.4690 1.5854 1.7780 1.7986 2.9073 2.9396 3.9261 3.9963 4.0308 4.1625 4.2339 4.2658 4.3421 4.4203 4.8315 4.9318 6.0161 6.1102 7.3161 7.3954 8.7827 8.7958 9.5867 9.5915 11.2617 11.2681 k = 0.5000-0.5907-0.7160 ( 3322 PWs) bands (ev): -8.0319 -8.0267 -7.0319 -7.0311 -5.0548 -5.0422 0.0728 0.1217 1.0666 1.1291 1.4658 1.5844 1.8020 1.8193 2.8855 2.9204 3.9162 3.9923 4.0221 4.1715 4.2283 4.2690 4.3502 4.4368 4.8088 4.9127 6.0931 6.1996 7.3294 7.4232 8.7338 8.7505 9.5264 9.5319 11.3652 11.3737 k = 0.5000-0.5794-0.7344 ( 3318 PWs) bands (ev): -8.0143 -8.0086 -7.0342 -7.0333 -5.0698 -5.0566 0.0263 0.0752 1.0773 1.1390 1.4612 1.5810 1.8288 1.8423 2.8633 2.9007 3.9045 3.9894 4.0132 4.1785 4.2224 4.2738 4.3598 4.4531 4.7873 4.8940 6.1619 6.2801 7.3522 7.4608 8.6888 8.7096 9.4606 9.4678 11.4539 11.4651 k = 0.5000-0.5682-0.7528 ( 3316 PWs) bands (ev): -7.9963 -7.9902 -7.0367 -7.0359 -5.0851 -5.0713 -0.0174 0.0314 1.0877 1.1483 1.4556 1.5758 1.8580 1.8673 2.8408 2.8808 3.8918 3.9864 4.0047 4.1841 4.2163 4.2796 4.3705 4.4694 4.7670 4.8756 6.2199 6.3480 7.3865 7.5092 8.6484 8.6740 9.3899 9.3999 11.5191 11.5338 k = 0.5000-0.5569-0.7712 ( 3318 PWs) bands (ev): -7.9781 -7.9717 -7.0394 -7.0387 -5.1006 -5.0863 -0.0578 -0.0092 1.0976 1.1563 1.4496 1.5693 1.8893 1.8943 2.8184 2.8609 3.8791 3.9817 3.9978 4.1887 4.2105 4.2859 4.3824 4.4855 4.7480 4.8576 6.2655 6.4005 7.4331 7.5679 8.6137 8.6447 9.3153 9.3288 11.5522 11.5714 k = 0.5000-0.5456-0.7896 ( 3318 PWs) bands (ev): -7.9601 -7.9533 -7.0424 -7.0418 -5.1161 -5.1012 -0.0948 -0.0464 1.1066 1.1625 1.4438 1.5619 1.9220 1.9231 2.7962 2.8413 3.8669 3.9744 3.9935 4.1928 4.2052 4.2922 4.3951 4.5015 4.7303 4.8401 6.2981 6.4365 7.4904 7.6350 8.5860 8.6230 9.2374 9.2554 11.5515 11.5754 k = 0.5000-0.5344-0.8080 ( 3312 PWs) bands (ev): -7.9425 -7.9353 -7.0456 -7.0450 -5.1312 -5.1159 -0.1280 -0.0799 1.1144 1.1664 1.4391 1.5541 1.9528 1.9569 2.7746 2.8220 3.8555 3.9652 3.9908 4.1949 4.2023 4.2984 4.4085 4.5175 4.7140 4.8229 6.3182 6.4569 7.5549 7.7065 8.5673 8.6105 9.1571 9.1810 11.5294 11.5556 k = 0.5000-0.5231-0.8263 ( 3308 PWs) bands (ev): -7.9256 -7.9181 -7.0488 -7.0483 -5.1459 -5.1302 -0.1574 -0.1094 1.1207 1.1671 1.4361 1.5463 1.9842 1.9926 2.7536 2.8034 3.8453 3.9554 3.9888 4.1921 4.2050 4.3040 4.4222 4.5334 4.6992 4.8061 6.3274 6.4637 7.6209 7.7769 8.5598 8.6086 9.0755 9.1072 11.4997 11.5257 k = 0.5000-0.5118-0.8447 ( 3310 PWs) bands (ev): -7.9099 -7.9019 -7.0520 -7.0515 -5.1597 -5.1438 -0.1826 -0.1350 1.1252 1.1643 1.4355 1.5392 2.0167 2.0295 2.7335 2.7856 3.8364 3.9453 3.9871 4.1878 4.2100 4.3091 4.4359 4.5493 4.6862 4.7897 6.3273 6.4597 7.6822 7.8395 8.5654 8.6178 8.9943 9.0372 11.4699 11.4939 k = 0.5000-0.5006-0.8631 ( 3308 PWs) bands (ev): -7.8956 -7.8873 -7.0550 -7.0545 -5.1726 -5.1563 -0.2037 -0.1564 1.1274 1.1578 1.4375 1.5332 2.0500 2.0673 2.7144 2.7688 3.8290 3.9354 3.9856 4.1836 4.2158 4.3136 4.4491 4.5651 4.6751 4.7737 6.3197 6.4476 7.7331 7.8881 8.5820 8.6356 8.9175 8.9769 11.4426 11.4635 k = 0.5000-0.4893-0.8815 ( 3316 PWs) bands (ev): -7.8832 -7.8746 -7.0576 -7.0571 -5.1841 -5.1677 -0.2205 -0.1735 1.1271 1.1475 1.4423 1.5288 2.0840 2.1059 2.6963 2.7531 3.8231 3.9256 3.9844 4.1798 4.2222 4.3173 4.4613 4.5808 4.6665 4.7580 6.3065 6.4295 7.7702 7.9194 8.5975 8.6511 8.8572 8.9385 11.4182 11.4347 k = 0.5000-0.4780-0.8999 ( 3318 PWs) bands (ev): -7.8731 -7.8643 -7.0597 -7.0590 -5.1940 -5.1774 -0.2331 -0.1864 1.1238 1.1341 1.4494 1.5264 2.1185 2.1452 2.6794 2.7387 3.8189 3.9162 3.9836 4.1767 4.2291 4.3202 4.4719 4.5965 4.6608 4.7427 6.2891 6.4074 7.7924 7.9335 8.5889 8.6351 8.8449 8.9376 11.3949 11.4059 k = 0.5000-0.4668-0.9183 ( 3328 PWs) bands (ev): -7.8658 -7.8569 -7.0609 -7.0602 -5.2020 -5.1853 -0.2413 -0.1951 1.1152 1.1205 1.4583 1.5264 2.1532 2.1848 2.6637 2.7256 3.8163 3.9071 3.9834 4.1741 4.2363 4.3221 4.4804 4.6121 4.6587 4.7278 6.2688 6.3828 7.8008 7.9335 8.5482 8.5764 8.8895 8.9754 11.3687 11.3737 k = 0.5000-0.4555-0.9367 ( 3326 PWs) bands (ev): -7.8616 -7.8526 -7.0611 -7.0603 -5.2078 -5.1911 -0.2453 -0.1995 1.0977 1.1110 1.4685 1.5288 2.1879 2.2247 2.6492 2.7140 3.8155 3.8983 3.9840 4.1724 4.2437 4.3231 4.4862 4.6277 4.6603 4.7137 6.2467 6.3568 7.7973 7.9228 8.4875 8.4994 8.9599 9.0364 11.3344 11.3360 k = 0.5000-0.4442-0.9550 ( 3328 PWs) bands (ev): -7.8611 -7.8520 -7.0601 -7.0593 -5.2112 -5.1945 -0.2451 -0.1997 1.0776 1.1002 1.4793 1.5337 2.2223 2.2646 2.6360 2.7041 3.8164 3.8898 3.9854 4.1716 4.2511 4.3230 4.4892 4.6431 4.6651 4.7010 6.2237 6.3303 7.7842 7.9043 8.4147 8.4203 9.0370 9.1067 11.2884 11.2937 k = 0.5000-0.4330-0.9734 ( 3324 PWs) bands (ev): -7.8643 -7.8554 -7.0579 -7.0571 -5.2118 -5.1952 -0.2407 -0.1958 1.0564 1.0876 1.4901 1.5410 2.2561 2.3044 2.6241 2.6959 3.8189 3.8816 3.9879 4.1719 4.2585 4.3219 4.4898 4.6582 4.6696 4.6933 6.2006 6.3042 7.7629 7.8798 8.3319 8.3475 9.1123 9.1776 11.2363 11.2446 k = 0.5000-0.4217-0.9918 ( 3318 PWs) bands (ev): -7.8716 -7.8629 -7.0543 -7.0536 -5.2094 -5.1929 -0.2323 -0.1879 1.0345 1.0735 1.5007 1.5506 2.2890 2.3436 2.6135 2.6896 3.8229 3.8736 3.9915 4.1735 4.2655 4.3198 4.4886 4.6616 4.6770 4.6983 6.1780 6.2790 7.7345 7.8504 8.2497 8.2761 9.1812 9.2439 11.1812 11.1918 k = 0.5000-0.4104-1.0102 ( 3316 PWs) bands (ev): -7.8831 -7.8746 -7.0495 -7.0488 -5.2037 -5.1873 -0.2199 -0.1760 1.0124 1.0583 1.5108 1.5618 2.3205 2.3821 2.6043 2.6853 3.8284 3.8657 3.9963 4.1763 4.2718 4.3170 4.4862 4.6510 4.6931 4.7115 6.1564 6.2553 7.6995 7.8162 8.1704 8.2076 9.2411 9.3027 11.1257 11.1384 k = 0.8122-0.3157-0.8243 ( 3316 PWs) bands (ev): -7.8831 -7.8746 -7.0495 -7.0488 -5.2037 -5.1873 -0.2199 -0.1760 1.0124 1.0583 1.5108 1.5618 2.3205 2.3821 2.6043 2.6853 3.8284 3.8657 3.9963 4.1763 4.2718 4.3170 4.4862 4.6510 4.6931 4.7115 6.1564 6.2553 7.6995 7.8162 8.1704 8.2076 9.2411 9.3027 11.1257 11.1384 k = 0.8059-0.3062-0.8056 ( 3320 PWs) bands (ev): -7.8991 -7.8909 -7.0434 -7.0427 -5.1943 -5.1782 -0.2033 -0.1600 0.9900 1.0422 1.5206 1.5744 2.3510 2.4200 2.5968 2.6833 3.8349 3.8579 4.0025 4.1806 4.2771 4.3139 4.4832 4.6387 4.7105 4.7286 6.1358 6.2329 7.6572 7.7758 8.0949 8.1424 9.2917 9.3530 11.0710 11.0856 k = 0.7995-0.2967-0.7869 ( 3324 PWs) bands (ev): -7.9194 -7.9115 -7.0365 -7.0357 -5.1812 -5.1652 -0.1828 -0.1401 0.9681 1.0259 1.5299 1.5877 2.3792 2.4558 2.5916 2.6837 3.8415 3.8509 4.0102 4.1863 4.2805 4.3116 4.4801 4.6261 4.7282 4.7480 6.1169 6.2126 7.6081 7.7287 8.0268 8.0830 9.3313 9.3931 11.0194 11.0359 k = 0.7931-0.2871-0.7682 ( 3330 PWs) bands (ev): -7.9436 -7.9362 -7.0290 -7.0280 -5.1641 -5.1484 -0.1586 -0.1166 0.9469 1.0097 1.5388 1.6013 2.4049 2.4883 2.5899 2.6869 3.8403 3.8522 4.0194 4.1930 4.2817 4.3110 4.4773 4.6138 4.7462 4.7693 6.1002 6.1947 7.5525 7.6738 7.9680 8.0304 9.3603 9.4230 10.9719 10.9902 k = 0.7868-0.2776-0.7495 ( 3324 PWs) bands (ev): -7.9717 -7.9647 -7.0211 -7.0199 -5.1428 -5.1274 -0.1309 -0.0895 0.9266 0.9941 1.5472 1.6149 2.4276 2.5147 2.5944 2.6929 3.8331 3.8596 4.0302 4.1999 4.2816 4.3127 4.4751 4.6018 4.7645 4.7922 6.0856 6.1794 7.4908 7.6110 7.9193 7.9848 9.3795 9.4433 10.9291 10.9491 k = 0.7804-0.2680-0.7307 ( 3328 PWs) bands (ev): -8.0032 -7.9967 -7.0133 -7.0118 -5.1174 -5.1022 -0.0998 -0.0590 0.9074 0.9792 1.5551 1.6281 2.4470 2.5317 2.6082 2.7016 3.8253 3.8669 4.0426 4.2050 4.2829 4.3161 4.4736 4.5902 4.7834 4.8164 6.0734 6.1666 7.4240 7.5416 7.8799 7.9459 9.3898 9.4549 10.8911 10.9127 k = 0.7740-0.2585-0.7120 ( 3324 PWs) bands (ev): -8.0379 -8.0318 -7.0057 -7.0040 -5.0876 -5.0728 -0.0654 -0.0252 0.8894 0.9652 1.5625 1.6410 2.4632 2.5401 2.6305 2.7130 3.8174 3.8733 4.0564 4.2064 4.2883 4.3208 4.4731 4.5791 4.8031 4.8417 6.0634 6.1565 7.3530 7.4676 7.8485 7.9134 9.3926 9.4590 10.8579 10.8810 k = 0.7676-0.2490-0.6933 ( 3322 PWs) bands (ev): -8.0754 -8.0698 -6.9988 -6.9969 -5.0536 -5.0391 -0.0280 0.0116 0.8727 0.9525 1.5694 1.6533 2.4762 2.5445 2.6567 2.7265 3.8095 3.8784 4.0712 4.2033 4.2986 4.3275 4.4739 4.5685 4.8238 4.8681 6.0557 6.1490 7.2789 7.3907 7.8235 7.8866 9.3890 9.4568 10.8294 10.8538 k = 0.7613-0.2394-0.6746 ( 3322 PWs) bands (ev): -8.1154 -8.1101 -6.9926 -6.9905 -5.0153 -5.0011 0.0123 0.0512 0.8575 0.9411 1.5759 1.6650 2.4864 2.5479 2.6837 2.7418 3.8014 3.8818 4.0862 4.1968 4.3115 4.3376 4.4764 4.5586 4.8456 4.8955 6.0502 6.1439 7.2027 7.3126 7.8039 7.8649 9.3801 9.4494 10.8050 10.8307 k = 0.7549-0.2299-0.6559 ( 3322 PWs) bands (ev): -8.1574 -8.1526 -6.9875 -6.9853 -4.9728 -4.9589 0.0552 0.0936 0.8438 0.9312 1.5820 1.6762 2.4943 2.5515 2.7100 2.7582 3.7933 3.8836 4.1003 4.1882 4.3246 4.3519 4.4812 4.5498 4.8687 4.9240 6.0465 6.1413 7.1252 7.2343 7.7887 7.8479 9.3671 9.4379 10.7843 10.8112 k = 0.7485-0.2204-0.6371 ( 3316 PWs) bands (ev): -8.2013 -8.1968 -6.9837 -6.9812 -4.9262 -4.9127 0.1006 0.1384 0.8317 0.9229 1.5879 1.6868 2.5005 2.5557 2.7351 2.7752 3.7851 3.8838 4.1123 4.1789 4.3380 4.3685 4.4899 4.5425 4.8933 4.9534 6.0444 6.1409 7.0473 7.1568 7.7775 7.8350 9.3509 9.4232 10.7667 10.7947 k = 0.7421-0.2108-0.6184 ( 3320 PWs) bands (ev): -8.2466 -8.2426 -6.9811 -6.9785 -4.8757 -4.8624 0.1480 0.1855 0.8214 0.9163 1.5935 1.6969 2.5056 2.5606 2.7587 2.7924 3.7767 3.8824 4.1209 4.1697 4.3523 4.3838 4.5038 4.5379 4.9194 4.9837 6.0436 6.1424 6.9695 7.0807 7.7699 7.8260 9.3323 9.4062 10.7516 10.7808 k = 0.7358-0.2013-0.5997 ( 3316 PWs) bands (ev): -8.2932 -8.2895 -6.9799 -6.9772 -4.8214 -4.8084 0.1973 0.2345 0.8128 0.9116 1.5991 1.7066 2.5101 2.5659 2.7806 2.8093 3.7684 3.8797 4.1252 4.1619 4.3671 4.3953 4.5230 4.5388 4.9472 5.0149 6.0436 6.1457 6.8924 7.0067 7.7656 7.8206 9.3120 9.3875 10.7385 10.7688 k = 0.7294-0.1917-0.5810 ( 3312 PWs) bands (ev): -8.3407 -8.3373 -6.9801 -6.9773 -4.7635 -4.7508 0.2481 0.2854 0.8061 0.9091 1.6046 1.7159 2.5143 2.5718 2.8007 2.8256 3.7599 3.8758 4.1246 4.1563 4.3802 4.4022 4.5383 4.5563 4.9766 5.0471 6.0439 6.1503 6.8166 6.9353 7.7645 7.8185 9.2903 9.3677 10.7267 10.7583 k = 0.7230-0.1822-0.5623 ( 3314 PWs) bands (ev): -8.3888 -8.3857 -6.9817 -6.9789 -4.7023 -4.6899 0.2999 0.3376 0.8016 0.9088 1.6103 1.7249 2.5185 2.5779 2.8189 2.8412 3.7514 3.8710 4.1198 4.1528 4.3894 4.4051 4.5534 4.5876 5.0075 5.0801 6.0438 6.1557 6.7427 6.8674 7.7662 7.8196 9.2676 9.3469 10.7159 10.7489 k = 0.7167-0.1727-0.5435 ( 3312 PWs) bands (ev): -8.4375 -8.4346 -6.9846 -6.9818 -4.6380 -4.6258 0.3522 0.3910 0.7996 0.9112 1.6162 1.7337 2.5230 2.5844 2.8354 2.8560 3.7429 3.8654 4.1127 4.1504 4.3936 4.4044 4.5766 4.6235 5.0400 5.1137 6.0426 6.1612 6.6717 6.8036 7.7705 7.8236 9.2440 9.3254 10.7056 10.7402 k = 0.7103-0.1631-0.5248 ( 3312 PWs) bands (ev): -8.4863 -8.4837 -6.9889 -6.9861 -4.5709 -4.5588 0.4044 0.4449 0.8005 0.9167 1.6224 1.7423 2.5277 2.5910 2.8500 2.8697 3.7344 3.8593 4.1049 4.1481 4.3936 4.4010 4.6074 4.6619 5.0737 5.1480 6.0396 6.1657 6.6049 6.7449 7.7773 7.8303 9.2194 9.3030 10.6956 10.7320 k = 0.7039-0.1536-0.5061 ( 3316 PWs) bands (ev): -8.5352 -8.5328 -6.9945 -6.9917 -4.5011 -4.4893 0.4554 0.4987 0.8049 0.9258 1.6289 1.7508 2.5328 2.5980 2.8629 2.8823 3.7261 3.8528 4.0970 4.1459 4.3898 4.3965 4.6436 4.7020 5.1083 5.1824 6.0337 6.1676 6.5440 6.6923 7.7862 7.8394 9.1935 9.2794 10.6859 10.7244 k = 0.6975-0.1440-0.4874 ( 3318 PWs) bands (ev): -8.5840 -8.5818 -7.0012 -6.9984 -4.4292 -4.4174 0.5044 0.5514 0.8140 0.9393 1.6358 1.7592 2.5383 2.6051 2.8741 2.8937 3.7180 3.8461 4.0894 4.1437 4.3828 4.3920 4.6835 4.7431 5.1435 5.2168 6.0244 6.1642 6.4919 6.6467 7.7970 7.8506 9.1660 9.2543 10.6764 10.7172 k = 0.6912-0.1345-0.4687 ( 3320 PWs) bands (ev): -8.6324 -8.6304 -7.0090 -7.0062 -4.3552 -4.3436 0.5503 0.6016 0.8294 0.9578 1.6431 1.7675 2.5443 2.6125 2.8837 2.9039 3.7102 3.8393 4.0823 4.1417 4.3738 4.3872 4.7259 4.7846 5.1787 5.2506 6.0108 6.1523 6.4523 6.6091 7.8093 7.8635 9.1364 9.2272 10.6675 10.7109 k = 0.6848-0.1250-0.4499 ( 3314 PWs) bands (ev): -8.6804 -8.6785 -7.0177 -7.0150 -4.2796 -4.2681 0.5920 0.6474 0.8528 0.9823 1.6507 1.7757 2.5508 2.6201 2.8918 2.9129 3.7029 3.8327 4.0757 4.1399 4.3640 4.3819 4.7697 4.8264 5.2131 5.2832 5.9930 6.1298 6.4278 6.5802 7.8226 7.8779 9.1042 9.1974 10.6594 10.7057 k = 0.6784-0.1154-0.4312 ( 3314 PWs) bands (ev): -8.7278 -8.7260 -7.0274 -7.0247 -4.2026 -4.1911 0.6287 0.6875 0.8859 1.0131 1.6587 1.7836 2.5579 2.6281 2.8985 2.9205 3.6960 3.8262 4.0698 4.1384 4.3537 4.3762 4.8143 4.8681 5.2457 5.3135 5.9714 6.0974 6.4183 6.5602 7.8365 7.8931 9.0691 9.1645 10.6524 10.7020 k = 0.6721-0.1059-0.4125 ( 3314 PWs) bands (ev): -8.7744 -8.7727 -7.0377 -7.0351 -4.1246 -4.1132 0.6606 0.7217 0.9284 1.0503 1.6668 1.7913 2.5657 2.6363 2.9038 2.9269 3.6896 3.8199 4.0645 4.1373 4.3431 4.3700 4.8592 4.9096 5.2753 5.3404 5.9474 6.0591 6.4211 6.5486 7.8505 7.9085 9.0308 9.1282 10.6469 10.7002 k = 0.6657-0.0963-0.3938 ( 3324 PWs) bands (ev): -8.8201 -8.8186 -7.0488 -7.0462 -4.0459 -4.0345 0.6882 0.7516 0.9786 1.0935 1.6751 1.7985 2.5741 2.6449 2.9079 2.9321 3.6838 3.8137 4.0598 4.1364 4.3325 4.3635 4.9039 4.9505 5.3004 5.3620 5.9231 6.0197 6.4325 6.5447 7.8637 7.9235 8.9893 9.0883 10.6428 10.7002 k = 0.6593-0.0868-0.3751 ( 3322 PWs) bands (ev): -8.8648 -8.8634 -7.0603 -7.0578 -3.9668 -3.9554 0.7131 0.7790 1.0339 1.1416 1.6835 1.8053 2.5832 2.6538 2.9109 2.9360 3.6786 3.8077 4.0557 4.1359 4.3219 4.3567 4.9480 4.9906 5.3194 5.3767 5.9009 5.9834 6.4501 6.5478 7.8755 7.9370 8.9453 9.0453 10.6395 10.7015 k = 0.6529-0.0773-0.3563 ( 3322 PWs) bands (ev): -8.9085 -8.9072 -7.0723 -7.0699 -3.8877 -3.8762 0.7366 0.8055 1.0924 1.1936 1.6919 1.8116 2.5931 2.6632 2.9128 2.9389 3.6739 3.8018 4.0522 4.1356 4.3114 4.3497 4.9908 5.0293 5.3310 5.3824 5.8836 5.9538 6.4724 6.5570 7.8847 7.9479 8.8996 8.9998 10.6354 10.7028 k = 0.6466-0.0677-0.3376 ( 3326 PWs) bands (ev): -8.9510 -8.9497 -7.0847 -7.0823 -3.8089 -3.7974 0.7602 0.8322 1.1527 1.2483 1.7002 1.8172 2.6038 2.6729 2.9139 2.9406 3.6697 3.7957 4.0492 4.1356 4.3011 4.3424 5.0314 5.0659 5.3346 5.3782 5.8732 5.9330 6.4982 6.5713 7.8904 7.9549 8.8537 8.9533 10.6278 10.7008 k = 0.6402-0.0582-0.3189 ( 3326 PWs) bands (ev): -8.9922 -8.9910 -7.0972 -7.0949 -3.7307 -3.7192 0.7849 0.8600 1.2135 1.3047 1.7083 1.8222 2.6153 2.6831 2.9143 2.9415 3.6658 3.7893 4.0468 4.1359 4.2910 4.3349 5.0676 5.0984 5.3314 5.3652 5.8705 5.9219 6.5273 6.5903 7.8913 7.9564 8.8097 8.9073 10.6128 10.6905 k = 0.6338-0.0487-0.3002 ( 3322 PWs) bands (ev): -9.0320 -9.0309 -7.1099 -7.1077 -3.6535 -3.6420 0.8115 0.8896 1.2742 1.3619 1.7163 1.8264 2.6276 2.6937 2.9139 2.9414 3.6620 3.7822 4.0449 4.1363 4.2811 4.3271 5.0954 5.1234 5.3257 5.3485 5.8751 5.9200 6.5591 6.6134 7.8863 7.9509 8.7698 8.8638 10.5859 10.6657 k = 0.6274-0.0391-0.2815 ( 3320 PWs) bands (ev): -9.0704 -9.0694 -7.1226 -7.1205 -3.5777 -3.5661 0.8405 0.9216 1.3340 1.4193 1.7241 1.8299 2.6406 2.7047 2.9130 2.9406 3.6582 3.7742 4.0434 4.1369 4.2715 4.3191 5.1078 5.1343 5.3235 5.3389 5.8853 5.9252 6.5936 6.6403 7.8744 7.9372 8.7360 8.8247 10.5444 10.6220 k = 0.6211-0.0296-0.2627 ( 3320 PWs) bands (ev): -9.1073 -9.1063 -7.1352 -7.1332 -3.5035 -3.4920 0.8724 0.9564 1.3923 1.4762 1.7320 1.8326 2.6543 2.7161 2.9118 2.9392 3.6538 3.7648 4.0423 4.1376 4.2622 4.3106 5.0991 5.1229 5.3315 5.3477 5.8992 5.9353 6.6304 6.6707 7.8552 7.9146 8.7098 8.7915 10.4882 10.5602 k = 0.6147-0.0200-0.2440 ( 3318 PWs) bands (ev): -9.1427 -9.1417 -7.1478 -7.1458 -3.4313 -3.4198 0.9076 0.9945 1.4485 1.5321 1.7401 1.8347 2.6685 2.7278 2.9102 2.9373 3.6487 3.7535 4.0416 4.1384 4.2531 4.3018 5.0716 5.0896 5.3544 5.3718 5.9151 5.9480 6.6696 6.7042 7.8288 7.8836 8.6919 8.7650 10.4199 10.4843 k = 0.6083-0.0105-0.2253 ( 3320 PWs) bands (ev): -9.1764 -9.1755 -7.1600 -7.1582 -3.3614 -3.3501 0.9463 1.0360 1.5017 1.5864 1.7490 1.8363 2.6833 2.7397 2.9084 2.9349 3.6422 3.7398 4.0412 4.1391 4.2444 4.2923 5.0317 5.0423 5.3880 5.4049 5.9313 5.9617 6.7108 6.7408 7.7961 7.8455 8.6818 8.7453 10.3427 10.3992 k = 0.6020-0.0010-0.2066 ( 3320 PWs) bands (ev): -9.2084 -9.2076 -7.1720 -7.1703 -3.2942 -3.2830 0.9887 1.0813 1.5510 1.6388 1.7593 1.8375 2.6984 2.7518 2.9064 2.9322 3.6337 3.7230 4.0410 4.1397 4.2361 4.2823 4.9834 4.9889 5.4271 5.4431 5.9469 5.9749 6.7539 6.7800 7.7586 7.8025 8.6782 8.7318 10.2595 10.3084 k = 0.5956 0.0086-0.1879 ( 3318 PWs) bands (ev): -9.2387 -9.2380 -7.1836 -7.1820 -3.2298 -3.2188 1.0347 1.1305 1.5947 1.6887 1.7724 1.8387 2.7138 2.7640 2.9045 2.9293 3.6227 3.7024 4.0412 4.1402 4.2281 4.2715 4.9274 4.9362 5.4691 5.4843 5.9609 5.9867 6.7987 6.8217 7.7183 7.7567 8.6794 8.7233 10.1727 10.2143 k = 0.5892 0.0181-0.1691 ( 3320 PWs) bands (ev): -9.2673 -9.2666 -7.1948 -7.1933 -3.1686 -3.1579 1.0845 1.1836 1.6312 1.7353 1.7898 1.8404 2.7292 2.7761 2.9025 2.9263 3.6081 3.6772 4.0415 4.1403 4.2206 4.2599 4.8688 4.8842 5.5124 5.5274 5.9728 5.9964 6.8447 6.8654 7.6770 7.7104 8.6837 8.7184 10.0842 10.1188 k = 0.5828 0.0277-0.1504 ( 3316 PWs) bands (ev): -9.2940 -9.2934 -7.2055 -7.2040 -3.1109 -3.1005 1.1377 1.2405 1.6591 1.7772 1.8125 1.8445 2.7446 2.7881 2.9007 2.9232 3.5890 3.6469 4.0420 4.1399 4.2136 4.2476 4.8113 4.8329 5.5565 5.5717 5.9824 6.0038 6.8917 6.9108 7.6366 7.6654 8.6895 8.7156 9.9955 10.0232 k = 0.5765 0.0372-0.1317 ( 3320 PWs) bands (ev): -9.3189 -9.3183 -7.2156 -7.2142 -3.0568 -3.0468 1.1942 1.3012 1.6787 1.8096 1.8388 1.8573 2.7597 2.7998 2.8990 2.9200 3.5643 3.6107 4.0427 4.1388 4.2072 4.2348 4.7569 4.7836 5.6006 5.6164 5.9896 6.0086 6.9392 6.9572 7.5985 7.6233 8.6955 8.7136 9.9079 9.9290 k = 0.5701 0.0467-0.1130 ( 3320 PWs) bands (ev): -9.3419 -9.3414 -7.2251 -7.2238 -3.0065 -2.9971 1.2534 1.3653 1.6917 1.8252 1.8683 1.8849 2.7745 2.8111 2.8975 2.9170 3.5329 3.5685 4.0435 4.1365 4.2014 4.2220 4.7069 4.7372 5.6445 5.6611 5.9944 6.0110 6.9866 7.0040 7.5640 7.5852 8.7004 8.7114 9.8225 9.8371 k = 0.5637 0.0563-0.0943 ( 3320 PWs) bands (ev): -9.3631 -9.3625 -7.2339 -7.2328 -2.9602 -2.9513 1.3146 1.4322 1.7006 1.8318 1.9010 1.9177 2.7888 2.8220 2.8963 2.9140 3.4935 3.5203 4.0444 4.1326 4.1962 4.2101 4.6625 4.6947 5.6877 5.7051 5.9972 6.0113 7.0334 7.0503 7.5338 7.5518 8.7030 8.7083 9.7405 9.7490 k = 0.5574 0.0658-0.0755 ( 3322 PWs) bands (ev): -9.3822 -9.3817 -7.2420 -7.2410 -2.9180 -2.9098 1.3765 1.5009 1.7071 1.8373 1.9338 1.9503 2.8024 2.8322 2.8952 2.9111 3.4452 3.4670 4.0455 4.1268 4.1917 4.1999 4.6243 4.6567 5.7295 5.7477 5.9983 6.0099 7.0787 7.0951 7.5085 7.5236 8.7007 8.7056 9.6630 9.6658 k = 0.5510 0.0753-0.0568 ( 3324 PWs) bands (ev): -9.3994 -9.3990 -7.2494 -7.2485 -2.8800 -2.8725 1.4376 1.5697 1.7132 1.8443 1.9658 1.9812 2.8153 2.8416 2.8944 2.9084 3.3881 3.4092 4.0466 4.1191 4.1879 4.1920 4.5924 4.6233 5.7693 5.7881 5.9985 6.0074 7.1215 7.1372 7.4887 7.5011 8.6937 8.7025 9.5886 9.5911 k = 0.5446 0.0849-0.0381 ( 3316 PWs) bands (ev): -9.4147 -9.4143 -7.2560 -7.2551 -2.8464 -2.8396 1.4957 1.6337 1.7231 1.8543 1.9966 2.0104 2.8274 2.8504 2.8939 2.9058 3.3240 3.3469 4.0478 4.1102 4.1848 4.1866 4.5665 4.5947 5.8062 5.8254 5.9983 6.0046 7.1607 7.1754 7.4746 7.4844 8.6842 8.6966 9.5188 9.5256 k = 0.5382 0.0944-0.0194 ( 3316 PWs) bands (ev): -9.4279 -9.4276 -7.2617 -7.2610 -2.8170 -2.8111 1.5482 1.6777 1.7501 1.8684 2.0267 2.0383 2.8386 2.8581 2.8935 2.9034 3.2559 3.2805 4.0492 4.1009 4.1823 4.1831 4.5459 4.5707 5.8392 5.8583 5.9986 6.0023 7.1950 7.2082 7.4664 7.4737 8.6729 8.6879 9.4574 9.4674 k = 0.5319 0.1040-0.0007 ( 3314 PWs) bands (ev): -9.4391 -9.4388 -7.2666 -7.2660 -2.7921 -2.7871 1.5924 1.6931 1.8007 1.8869 2.0566 2.0656 2.8489 2.8651 2.8935 2.9011 3.1865 3.2114 4.0507 4.0921 4.1803 4.1807 4.5302 4.5509 5.8672 5.8854 6.0003 6.0018 7.2233 7.2345 7.4639 7.4689 8.6607 8.6768 9.4052 9.4170 k = 0.5255 0.1135 0.0181 ( 3316 PWs) bands (ev): -9.4483 -9.4481 -7.2707 -7.2702 -2.7716 -2.7675 1.6269 1.6973 1.8539 1.9085 2.0869 2.0931 2.8583 2.8711 2.8937 2.8992 3.1191 3.1425 4.0524 4.0841 4.1789 4.1791 4.5185 4.5350 5.8891 5.9053 6.0038 6.0040 7.2450 7.2538 7.4663 7.4692 8.6488 8.6642 9.3629 9.3749 k = 0.5191 0.1230 0.0368 ( 3310 PWs) bands (ev): -9.4555 -9.4553 -7.2738 -7.2734 -2.7555 -2.7524 1.6519 1.6978 1.8987 1.9298 2.1174 2.1208 2.8669 2.8765 2.8944 2.8977 3.0575 3.0774 4.0544 4.0773 4.1780 4.1781 4.5104 4.5227 5.9047 5.9176 6.0088 6.0092 7.2603 7.2666 7.4718 7.4731 8.6382 8.6515 9.3308 9.3413 k = 0.5127 0.1326 0.0555 ( 3310 PWs) bands (ev): -9.4606 -9.4605 -7.2760 -7.2758 -2.7438 -2.7418 1.6691 1.6965 1.9311 1.9471 2.1454 2.1468 2.8746 2.8812 2.8959 2.8973 3.0062 3.0207 4.0567 4.0715 4.1773 4.1774 4.5054 4.5136 5.9148 5.9235 6.0148 6.0150 7.2701 7.2741 7.4779 7.4783 8.6304 8.6402 9.3087 9.3166 k = 0.5064 0.1421 0.0742 ( 3312 PWs) bands (ev): -9.4636 -9.4636 -7.2774 -7.2772 -2.7366 -2.7356 1.6807 1.6934 1.9507 1.9573 2.1659 2.1661 2.8808 2.8843 2.8990 2.8993 2.9706 2.9783 4.0594 4.0667 4.1770 4.1770 4.5034 4.5074 5.9208 5.9252 6.0195 6.0196 7.2758 7.2777 7.4825 7.4826 8.6264 8.6316 9.2965 9.3007 k = 0.5000 0.1517 0.0929 ( 3308 PWs) bands (ev): -9.4646 -9.4646 -7.2778 -7.2778 -2.7339 -2.7339 1.6884 1.6884 1.9590 1.9590 2.1735 2.1735 2.8842 2.8842 2.9016 2.9016 2.9590 2.9590 4.0627 4.0627 4.1769 4.1769 4.5040 4.5040 5.9242 5.9242 6.0213 6.0213 7.2782 7.2782 7.4842 7.4842 8.6268 8.6268 9.2939 9.2939 k = 0.5000 0.1517 0.0929 ( 3308 PWs) bands (ev): -9.4646 -9.4646 -7.2778 -7.2778 -2.7339 -2.7339 1.6884 1.6884 1.9590 1.9590 2.1735 2.1735 2.8842 2.8842 2.9016 2.9016 2.9590 2.9590 4.0627 4.0627 4.1769 4.1769 4.5040 4.5040 5.9242 5.9242 6.0213 6.0213 7.2782 7.2782 7.4842 7.4842 8.6268 8.6268 9.2939 9.2939 k = 0.4792 0.1453 0.0891 ( 3308 PWs) bands (ev): -9.4649 -9.4649 -7.2768 -7.2768 -2.7360 -2.7360 1.6903 1.6903 1.9592 1.9592 2.1731 2.1741 2.8840 2.8840 2.9000 2.9028 2.9582 2.9582 4.0630 4.0630 4.1749 4.1785 4.5071 4.5071 5.9253 5.9253 6.0209 6.0243 7.2769 7.2769 7.4821 7.4837 8.6250 8.6250 9.2871 9.2871 k = 0.4583 0.1390 0.0852 ( 3305 PWs) bands (ev): -9.4658 -9.4658 -7.2740 -7.2740 -2.7422 -2.7422 1.6959 1.6959 1.9599 1.9599 2.1730 2.1750 2.8831 2.8831 2.8980 2.9035 2.9559 2.9559 4.0639 4.0639 4.1726 4.1798 4.5164 4.5164 5.9287 5.9287 6.0231 6.0298 7.2730 7.2730 7.4772 7.4804 8.6195 8.6195 9.2673 9.2673 k = 0.4375 0.1327 0.0813 ( 3305 PWs) bands (ev): -9.4673 -9.4673 -7.2693 -7.2693 -2.7525 -2.7525 1.7050 1.7050 1.9609 1.9609 2.1732 2.1761 2.8817 2.8817 2.8956 2.9038 2.9522 2.9522 4.0653 4.0653 4.1701 4.1807 4.5317 4.5317 5.9344 5.9344 6.0279 6.0378 7.2667 7.2667 7.4696 7.4744 8.6094 8.6094 9.2363 9.2363 k = 0.4167 0.1264 0.0774 ( 3305 PWs) bands (ev): -9.4693 -9.4693 -7.2629 -7.2629 -2.7666 -2.7666 1.7174 1.7174 1.9625 1.9625 2.1737 2.1775 2.8797 2.8797 2.8928 2.9035 2.9472 2.9472 4.0670 4.0670 4.1674 4.1812 4.5531 4.5531 5.9423 5.9423 6.0353 6.0482 7.2578 7.2578 7.4593 7.4657 8.5935 8.5935 9.1972 9.1972 k = 0.3958 0.1201 0.0736 ( 3306 PWs) bands (ev): -9.4717 -9.4717 -7.2548 -7.2548 -2.7842 -2.7842 1.7328 1.7328 1.9646 1.9646 2.1744 2.1791 2.8771 2.8771 2.8898 2.9028 2.9411 2.9411 4.0689 4.0689 4.1645 4.1813 4.5806 4.5806 5.9523 5.9523 6.0451 6.0609 7.2466 7.2466 7.4466 7.4545 8.5700 8.5700 9.1537 9.1537 k = 0.3750 0.1137 0.0697 ( 3309 PWs) bands (ev): -9.4747 -9.4747 -7.2452 -7.2452 -2.8050 -2.8050 1.7506 1.7506 1.9672 1.9672 2.1754 2.1809 2.8740 2.8740 2.8864 2.9016 2.9343 2.9343 4.0708 4.0708 4.1615 4.1809 4.6140 4.6140 5.9644 5.9644 6.0574 6.0759 7.2330 7.2330 7.4313 7.4407 8.5366 8.5366 9.1101 9.1101 k = 0.3542 0.1074 0.0658 ( 3315 PWs) bands (ev): -9.4780 -9.4780 -7.2342 -7.2342 -2.8286 -2.8286 1.7703 1.7703 1.9705 1.9705 2.1767 2.1828 2.8704 2.8704 2.8829 2.9000 2.9269 2.9269 4.0727 4.0727 4.1585 4.1801 4.6531 4.6531 5.9784 5.9784 6.0720 6.0930 7.2172 7.2172 7.4138 7.4247 8.4912 8.4912 9.0705 9.0705 k = 0.3333 0.1011 0.0620 ( 3321 PWs) bands (ev): -9.4817 -9.4817 -7.2220 -7.2220 -2.8545 -2.8545 1.7914 1.7914 1.9747 1.9747 2.1781 2.1849 2.8663 2.8663 2.8792 2.8979 2.9192 2.9192 4.0745 4.0745 4.1555 4.1790 4.6977 4.6977 5.9944 5.9944 6.0888 6.1120 7.1994 7.1994 7.3941 7.4063 8.4328 8.4328 9.0376 9.0376 k = 0.3125 0.0948 0.0581 ( 3321 PWs) bands (ev): -9.4856 -9.4856 -7.2088 -7.2088 -2.8823 -2.8823 1.8131 1.8131 1.9798 1.9798 2.1798 2.1871 2.8617 2.8617 2.8755 2.8954 2.9114 2.9114 4.0761 4.0761 4.1525 4.1775 4.7475 4.7475 6.0121 6.0121 6.1077 6.1329 7.1797 7.1797 7.3724 7.3860 8.3616 8.3616 9.0129 9.0129 k = 0.2917 0.0885 0.0542 ( 3333 PWs) bands (ev): -9.4898 -9.4898 -7.1948 -7.1948 -2.9115 -2.9115 1.8345 1.8345 1.9861 1.9861 2.1816 2.1893 2.8567 2.8567 2.8718 2.8926 2.9038 2.9038 4.0774 4.0774 4.1496 4.1756 4.8020 4.8020 6.0314 6.0314 6.1285 6.1554 7.1582 7.1582 7.3489 7.3637 8.2792 8.2792 8.9960 8.9960 k = 0.2708 0.0821 0.0503 ( 3327 PWs) bands (ev): -9.4940 -9.4940 -7.1802 -7.1802 -2.9416 -2.9416 1.8550 1.8550 1.9940 1.9940 2.1836 2.1916 2.8514 2.8514 2.8681 2.8895 2.8965 2.8965 4.0786 4.0786 4.1471 4.1735 4.8609 4.8609 6.0522 6.0522 6.1511 6.1793 7.1352 7.1352 7.3238 7.3397 8.1881 8.1881 8.9857 8.9857 k = 0.2500 0.0758 0.0465 ( 3324 PWs) bands (ev): -9.4983 -9.4983 -7.1653 -7.1653 -2.9720 -2.9720 1.8736 1.8736 2.0038 2.0038 2.1857 2.1939 2.8459 2.8459 2.8645 2.8862 2.8897 2.8897 4.0795 4.0795 4.1447 4.1712 4.9238 4.9238 6.0742 6.0742 6.1752 6.2043 7.1109 7.1109 7.2974 7.3143 8.0907 8.0907 8.9807 8.9807 k = 0.2292 0.0695 0.0426 ( 3324 PWs) bands (ev): -9.5025 -9.5025 -7.1503 -7.1503 -3.0023 -3.0023 1.8897 1.8897 2.0155 2.0155 2.1879 2.1961 2.8405 2.8405 2.8610 2.8826 2.8834 2.8834 4.0803 4.0803 4.1425 4.1686 4.9898 4.9898 6.0972 6.0972 6.2005 6.2302 7.0855 7.0855 7.2701 7.2878 7.9893 7.9893 8.9797 8.9797 k = 0.2083 0.0632 0.0387 ( 3321 PWs) bands (ev): -9.5066 -9.5066 -7.1355 -7.1355 -3.0319 -3.0319 1.9031 1.9031 2.0290 2.0290 2.1902 2.1982 2.8351 2.8351 2.8578 2.8775 2.8775 2.8789 4.0809 4.0809 4.1406 4.1659 5.0586 5.0586 6.1208 6.1208 6.2268 6.2568 7.0594 7.0594 7.2420 7.2603 7.8859 7.8859 8.9816 8.9816 k = 0.1875 0.0569 0.0348 ( 3324 PWs) bands (ev): -9.5106 -9.5106 -7.1211 -7.1211 -3.0603 -3.0603 1.9137 1.9137 2.0438 2.0438 2.1925 2.2002 2.8301 2.8301 2.8549 2.8722 2.8722 2.8751 4.0813 4.0813 4.1390 4.1631 5.1290 5.1290 6.1449 6.1449 6.2538 6.2835 7.0328 7.0328 7.2137 7.2324 7.7823 7.7823 8.9854 8.9854 k = 0.1667 0.0506 0.0310 ( 3330 PWs) bands (ev): -9.5143 -9.5143 -7.1074 -7.1074 -3.0872 -3.0872 1.9221 1.9221 2.0590 2.0590 2.1947 2.2021 2.8255 2.8255 2.8523 2.8673 2.8673 2.8713 4.0816 4.0816 4.1377 4.1602 5.2003 5.2003 6.1691 6.1691 6.2810 6.3100 7.0062 7.0062 7.1856 7.2043 7.6803 7.6803 8.9905 8.9905 k = 0.1458 0.0442 0.0271 ( 3330 PWs) bands (ev): -9.5178 -9.5178 -7.0946 -7.0946 -3.1120 -3.1120 1.9287 1.9287 2.0740 2.0740 2.1969 2.2037 2.8215 2.8215 2.8501 2.8630 2.8630 2.8675 4.0818 4.0818 4.1368 4.1573 5.2711 5.2711 6.1928 6.1928 6.3081 6.3358 6.9801 6.9801 7.1582 7.1766 7.5817 7.5817 8.9963 8.9963 k = 0.1250 0.0379 0.0232 ( 3330 PWs) bands (ev): -9.5209 -9.5209 -7.0830 -7.0830 -3.1343 -3.1343 1.9337 1.9337 2.0881 2.0881 2.1989 2.2051 2.8180 2.8180 2.8484 2.8592 2.8592 2.8639 4.0819 4.0819 4.1363 4.1545 5.3401 5.3401 6.2156 6.2156 6.3343 6.3603 6.9548 6.9548 7.1322 7.1499 7.4885 7.4885 9.0023 9.0023 k = 0.1042 0.0316 0.0194 ( 3345 PWs) bands (ev): -9.5235 -9.5235 -7.0728 -7.0728 -3.1539 -3.1539 1.9377 1.9377 2.1007 2.1007 2.2009 2.2062 2.8151 2.8151 2.8470 2.8558 2.8558 2.8604 4.0820 4.0820 4.1361 4.1517 5.4052 5.4052 6.2368 6.2368 6.3592 6.3826 6.9311 6.9311 7.1083 7.1246 7.4027 7.4027 9.0081 9.0081 k = 0.0833 0.0253 0.0155 ( 3345 PWs) bands (ev): -9.5258 -9.5258 -7.0642 -7.0642 -3.1703 -3.1703 1.9407 1.9407 2.1114 2.1114 2.2026 2.2070 2.8129 2.8129 2.8462 2.8530 2.8530 2.8572 4.0820 4.0820 4.1362 4.1490 5.4644 5.4644 6.2557 6.2557 6.3820 6.4021 6.9097 6.9097 7.0874 7.1017 7.3269 7.3269 9.0133 9.0133 k = 0.0625 0.0190 0.0116 ( 3342 PWs) bands (ev): -9.5276 -9.5276 -7.0572 -7.0572 -3.1834 -3.1834 1.9429 1.9429 2.1200 2.1200 2.2042 2.2075 2.8112 2.8112 2.8459 2.8508 2.8508 2.8543 4.0820 4.0820 4.1368 4.1465 5.5149 5.5149 6.2716 6.2716 6.4018 6.4179 6.8914 6.8914 7.0703 7.0820 7.2637 7.2637 9.0177 9.0177 k = 0.0417 0.0126 0.0077 ( 3339 PWs) bands (ev): -9.5289 -9.5289 -7.0522 -7.0522 -3.1929 -3.1929 1.9444 1.9444 2.1262 2.1262 2.2055 2.2078 2.8101 2.8101 2.8461 2.8492 2.8492 2.8518 4.0820 4.0820 4.1376 4.1442 5.5539 5.5539 6.2838 6.2838 6.4178 6.4290 6.8773 6.8773 7.0581 7.0663 7.2160 7.2160 9.0210 9.0210 k = 0.0208 0.0063 0.0039 ( 3339 PWs) bands (ev): -9.5297 -9.5297 -7.0492 -7.0492 -3.1987 -3.1987 1.9453 1.9453 2.1300 2.1300 2.2065 2.2077 2.8094 2.8094 2.8467 2.8482 2.8482 2.8496 4.0821 4.0821 4.1389 4.1422 5.5786 5.5786 6.2913 6.2913 6.4290 6.4348 6.8682 6.8682 7.0513 7.0556 7.1861 7.1861 9.0230 9.0230 k = 0.0000 0.0000 0.0000 ( 3345 PWs) bands (ev): -9.5300 -9.5300 -7.0481 -7.0481 -3.2006 -3.2006 1.9456 1.9456 2.1313 2.1313 2.2072 2.2072 2.8092 2.8092 2.8478 2.8478 2.8479 2.8479 4.0821 4.0821 4.1404 4.1404 5.5871 5.5871 6.2939 6.2939 6.4348 6.4348 6.8651 6.8651 7.0504 7.0504 7.1760 7.1760 9.0237 9.0237 k = 0.0000 0.0000 0.0000 ( 3345 PWs) bands (ev): -9.5300 -9.5300 -7.0481 -7.0481 -3.2006 -3.2006 1.9456 1.9456 2.1313 2.1313 2.2072 2.2072 2.8092 2.8092 2.8478 2.8478 2.8479 2.8479 4.0821 4.0821 4.1404 4.1404 5.5871 5.5871 6.2939 6.2939 6.4348 6.4348 6.8651 6.8651 7.0504 7.0504 7.1760 7.1760 9.0237 9.0237 k = 0.0064-0.0095-0.0187 ( 3341 PWs) bands (ev): -9.5289 -9.5289 -7.0479 -7.0476 -3.2025 -3.2014 1.9106 1.9236 2.1085 2.1087 2.2487 2.2517 2.8024 2.8157 2.8328 2.8448 2.8547 2.8716 4.0797 4.0846 4.1404 4.1405 5.5846 5.5855 6.2901 6.2915 6.4295 6.4301 6.8637 6.8678 7.0499 7.0502 7.1782 7.1862 9.0266 9.0338 k = 0.0127-0.0191-0.0374 ( 3333 PWs) bands (ev): -9.5259 -9.5258 -7.0468 -7.0464 -3.2072 -3.2049 1.8341 1.8564 2.0850 2.0869 2.3141 2.3249 2.7956 2.8133 2.8308 2.8433 2.8704 2.9065 4.0775 4.0873 4.1406 4.1407 5.5782 5.5799 6.2787 6.2829 6.4134 6.4179 6.8637 6.8721 7.0494 7.0513 7.1914 7.2065 9.0424 9.0566 k = 0.0191-0.0286-0.0561 ( 3333 PWs) bands (ev): -9.5207 -9.5206 -7.0450 -7.0443 -3.2145 -3.2111 1.7391 1.7671 2.0681 2.0708 2.3744 2.3943 2.7875 2.8032 2.8356 2.8429 2.9017 2.9549 4.0755 4.0901 4.1408 4.1412 5.5677 5.5704 6.2570 6.2676 6.3885 6.4019 6.8651 6.8786 7.0519 7.0563 7.2120 7.2332 9.0707 9.0915 k = 0.0255-0.0381-0.0748 ( 3329 PWs) bands (ev): -9.5135 -9.5134 -7.0425 -7.0415 -3.2247 -3.2201 1.6373 1.6694 2.0517 2.0549 2.4233 2.4506 2.7777 2.7918 2.8395 2.8433 2.9518 3.0179 4.0738 4.0931 4.1410 4.1420 5.5532 5.5570 6.2236 6.2433 6.3592 6.3846 6.8687 6.8875 7.0597 7.0666 7.2367 7.2632 9.1108 9.1375 k = 0.0318-0.0477-0.0935 ( 3321 PWs) bands (ev): -9.5043 -9.5042 -7.0392 -7.0380 -3.2376 -3.2319 1.5338 1.5689 2.0333 2.0370 2.4599 2.4913 2.7657 2.7790 2.8423 2.8449 3.0199 3.0939 4.0723 4.0964 4.1412 4.1433 5.5348 5.5397 6.1793 6.2069 6.3306 6.3667 6.8757 6.8986 7.0744 7.0822 7.2635 7.2947 9.1618 9.1938 k = 0.0382-0.0572-0.1122 ( 3325 PWs) bands (ev): -9.4931 -9.4929 -7.0352 -7.0338 -3.2534 -3.2467 1.4310 1.4684 2.0119 2.0161 2.4858 2.5182 2.7515 2.7645 2.8442 2.8476 3.1019 3.1799 4.0710 4.1001 4.1414 4.1451 5.5125 5.5187 6.1262 6.1580 6.3053 6.3474 6.8870 6.9113 7.0968 7.1031 7.2912 7.3264 9.2225 9.2590 k = 0.0446-0.0667-0.1310 ( 3327 PWs) bands (ev): -9.4798 -9.4795 -7.0305 -7.0289 -3.2722 -3.2644 1.3303 1.3695 1.9872 1.9920 2.5031 2.5346 2.7350 2.7483 2.8460 2.8508 3.1932 3.2725 4.0702 4.1043 4.1416 4.1476 5.4864 5.4941 6.0668 6.0997 6.2824 6.3261 6.9020 6.9255 7.1264 7.1302 7.3190 7.3579 9.2918 9.3320 k = 0.0509-0.0763-0.1497 ( 3335 PWs) bands (ev): -9.4645 -9.4642 -7.0251 -7.0233 -3.2939 -3.2851 1.2326 1.2733 1.9590 1.9644 2.5140 2.5438 2.7162 2.7303 2.8482 2.8542 3.2892 3.3684 4.0696 4.1094 4.1418 4.1512 5.4569 5.4661 6.0031 6.0351 6.2602 6.3024 6.9193 6.9415 7.1595 7.1675 7.3467 7.3891 9.3683 9.4116 k = 0.0573-0.0858-0.1684 ( 3339 PWs) bands (ev): -9.4472 -9.4469 -7.0191 -7.0171 -3.3187 -3.3090 1.1387 1.1806 1.9273 1.9334 2.5200 2.5480 2.6953 2.7105 2.8507 2.8579 3.3867 3.4648 4.0693 4.1157 4.1423 4.1562 5.4240 5.4349 5.9367 5.9670 6.2376 6.2763 6.9367 6.9600 7.1978 7.2140 7.3743 7.4203 9.4507 9.4965 k = 0.0637-0.0953-0.1871 ( 3337 PWs) bands (ev): -9.4280 -9.4276 -7.0126 -7.0103 -3.3467 -3.3361 1.0492 1.0920 1.8922 1.8990 2.5221 2.5487 2.6723 2.6892 2.8535 2.8617 3.4829 3.5595 4.0695 4.1235 4.1434 4.1634 5.3881 5.4008 5.8690 5.8969 6.2139 6.2480 6.9531 6.9809 7.2424 7.2680 7.4020 7.4521 9.5380 9.5857 k = 0.0700-0.1049-0.2058 ( 3337 PWs) bands (ev): -9.4068 -9.4064 -7.0055 -7.0030 -3.3778 -3.3664 0.9644 1.0080 1.8536 1.8612 2.5208 2.5467 2.6475 2.6665 2.8567 2.8658 3.5754 3.6503 4.0697 4.1317 4.1471 4.1738 5.3495 5.3640 5.8010 5.8263 6.1890 6.2178 6.9687 7.0030 7.2930 7.3280 7.4307 7.4855 9.6289 9.6781 k = 0.0764-0.1144-0.2245 ( 3337 PWs) bands (ev): -9.3836 -9.3833 -6.9979 -6.9952 -3.4122 -3.4000 0.8848 0.9291 1.8117 1.8200 2.5163 2.5425 2.6209 2.6428 2.8602 2.8700 3.6615 3.7349 4.0701 4.1363 4.1585 4.1895 5.3086 5.3249 5.7334 5.7559 6.1626 6.1859 6.9842 7.0252 7.3478 7.3910 7.4630 7.5223 9.7225 9.7728 k = 0.0828-0.1239-0.2432 ( 3339 PWs) bands (ev): -9.3586 -9.3582 -6.9899 -6.9870 -3.4497 -3.4369 0.8107 0.8554 1.7666 1.7757 2.5084 2.5362 2.5933 2.6187 2.8638 2.8744 3.7383 3.8113 4.0705 4.1376 4.1779 4.2136 5.2657 5.2839 5.6670 5.6866 6.1347 6.1526 7.0000 7.0472 7.4034 7.4471 7.5081 7.5656 9.8180 9.8690 k = 0.0892-0.1335-0.2619 ( 3337 PWs) bands (ev): -9.3317 -9.3313 -6.9816 -6.9785 -3.4905 -3.4770 0.7423 0.7874 1.7185 1.7283 2.4966 2.5271 2.5657 2.5949 2.8678 2.8788 3.8026 3.8775 4.0706 4.1379 4.2040 4.2491 5.2214 5.2413 5.6021 5.6189 6.1054 6.1179 7.0165 7.0692 7.4552 7.4864 7.5753 7.6190 9.9145 9.9661 k = 0.0955-0.1430-0.2806 ( 3329 PWs) bands (ev): -9.3030 -9.3026 -6.9729 -6.9696 -3.5344 -3.5204 0.6798 0.7252 1.6675 1.6780 2.4802 2.5117 2.5419 2.5725 2.8718 2.8833 3.8525 3.9321 4.0706 4.1379 4.2382 4.2966 5.1761 5.1976 5.5393 5.5536 6.0747 6.0820 7.0338 7.0913 7.5002 7.5169 7.6558 7.6847 10.0115 10.0634 k = 0.1019-0.1525-0.2993 ( 3327 PWs) bands (ev): -9.2725 -9.2720 -6.9640 -6.9605 -3.5813 -3.5669 0.6233 0.6689 1.6138 1.6251 2.4588 2.4864 2.5258 2.5520 2.8760 2.8878 3.8887 3.9745 4.0702 4.1376 4.2815 4.3536 5.1301 5.1532 5.4787 5.4911 6.0425 6.0451 7.0522 7.1139 7.5387 7.5448 7.7425 7.7614 10.1085 10.1606 k = 0.1083-0.1620-0.3180 ( 3327 PWs) bands (ev): -9.2403 -9.2398 -6.9550 -6.9513 -3.6312 -3.6164 0.5728 0.6187 1.5577 1.5696 2.4327 2.4553 2.5135 2.5332 2.8802 2.8923 3.9141 4.0053 4.0695 4.1373 4.3329 4.4165 5.0840 5.1084 5.4208 5.4324 6.0066 6.0095 7.0719 7.1374 7.5719 7.5728 7.8328 7.8458 10.2049 10.2571 k = 0.1146-0.1716-0.3367 ( 3323 PWs) bands (ev): -9.2063 -9.2058 -6.9459 -6.9420 -3.6839 -3.6688 0.5285 0.5744 1.4994 1.5120 2.4026 2.4221 2.5016 2.5157 2.8844 2.8966 3.9319 4.0273 4.0684 4.1369 4.3890 4.4817 5.0381 5.0636 5.3660 5.3785 5.9675 5.9749 7.0931 7.1619 7.5991 7.6041 7.9251 7.9347 10.3004 10.3528 k = 0.1210-0.1811-0.3554 ( 3327 PWs) bands (ev): -9.1707 -9.1701 -6.9368 -6.9327 -3.7392 -3.7238 0.4901 0.5361 1.4392 1.4523 2.3696 2.3878 2.4891 2.4986 2.8886 2.9008 3.9446 4.0430 4.0671 4.1364 4.4457 4.5459 4.9929 5.0191 5.3154 5.3304 5.9275 5.9391 7.1157 7.1876 7.6263 7.6340 8.0182 8.0256 10.3948 10.4473 k = 0.1274-0.1906-0.3741 ( 3317 PWs) bands (ev): -9.1335 -9.1329 -6.9278 -6.9235 -3.7968 -3.7813 0.4575 0.5038 1.3773 1.3910 2.3348 2.3530 2.4754 2.4816 2.8927 2.9047 3.9538 4.0542 4.0657 4.1359 4.4994 4.6062 4.9487 4.9752 5.2705 5.2896 5.8866 5.9024 7.1399 7.2149 7.6539 7.6632 8.1109 8.1165 10.4878 10.5403 k = 0.1337-0.2002-0.3929 ( 3312 PWs) bands (ev): -9.0947 -9.0940 -6.9191 -6.9146 -3.8566 -3.8409 0.4306 0.4771 1.3141 1.3282 2.2987 2.3179 2.4597 2.4646 2.8966 2.9084 3.9607 4.0604 4.0663 4.1354 4.5465 4.6594 4.9058 4.9321 5.2335 5.2585 5.8450 5.8647 7.1657 7.2437 7.6819 7.6921 8.2017 8.2059 10.5791 10.6318 k = 0.1401-0.2097-0.4116 ( 3308 PWs) bands (ev): -9.0545 -9.0538 -6.9106 -6.9060 -3.9182 -3.9025 0.4092 0.4560 1.2497 1.2645 2.2620 2.2828 2.4417 2.4478 2.9002 2.9117 3.9660 4.0596 4.0718 4.1350 4.5835 4.7019 4.8644 4.8901 5.2071 5.2400 5.8028 5.8262 7.1932 7.2742 7.7104 7.7211 8.2892 8.2923 10.6685 10.7215 k = 0.1465-0.2192-0.4303 ( 3306 PWs) bands (ev): -9.0129 -9.0120 -6.9026 -6.8978 -3.9813 -3.9655 0.3929 0.4403 1.1846 1.2000 2.2250 2.2479 2.4216 2.4304 2.9036 2.9146 3.9701 4.0571 4.0771 4.1347 4.6076 4.7300 4.8245 4.8494 5.1945 5.2369 5.7600 5.7871 7.2222 7.3064 7.7395 7.7504 8.3719 8.3748 10.7558 10.8091 k = 0.1528-0.2288-0.4490 ( 3306 PWs) bands (ev): -8.9699 -8.9690 -6.8951 -6.8901 -4.0456 -4.0299 0.3813 0.4296 1.1190 1.1354 2.1882 2.2134 2.4000 2.4119 2.9065 2.9171 3.9733 4.0540 4.0814 4.1347 4.6173 4.7409 4.7862 4.8106 5.1981 5.2503 5.7168 5.7474 7.2528 7.3402 7.7693 7.7803 8.4486 8.4523 10.8407 10.8945 k = 0.1592-0.2383-0.4677 ( 3310 PWs) bands (ev): -8.9257 -8.9247 -6.8882 -6.8831 -4.1108 -4.0951 0.3739 0.4237 1.0533 1.0710 2.1518 2.1796 2.3767 2.3921 2.9090 2.9189 3.9759 4.0506 4.0846 4.1351 4.6133 4.7347 4.7494 4.7746 5.2177 5.2788 5.6733 5.7073 7.2848 7.3756 7.7999 7.8110 8.5184 8.5235 10.9229 10.9774 k = 0.1656-0.2478-0.4864 ( 3306 PWs) bands (ev): -8.8802 -8.8792 -6.8821 -6.8769 -4.1765 -4.1608 0.3702 0.4221 0.9879 1.0075 2.1161 2.1468 2.3518 2.3709 2.9110 2.9203 3.9781 4.0470 4.0867 4.1361 4.5980 4.7132 4.7155 4.7423 5.2503 5.3191 5.6298 5.6670 7.3181 7.4125 7.8313 7.8428 8.5807 8.5875 11.0019 11.0574 k = 0.1719-0.2574-0.5051 ( 3314 PWs) bands (ev): -8.8338 -8.8326 -6.8769 -6.8715 -4.2423 -4.2267 0.3695 0.4243 0.9233 0.9458 2.0813 2.1152 2.3253 2.3483 2.9122 2.9210 3.9797 4.0430 4.0875 4.1377 4.5742 4.6796 4.6876 4.7120 5.2921 5.3673 5.5865 5.6269 7.3525 7.4507 7.8635 7.8758 8.6350 8.6435 11.0773 11.1341 k = 0.1783-0.2669-0.5238 ( 3318 PWs) bands (ev): -8.7863 -8.7850 -6.8726 -6.8672 -4.3080 -4.2925 0.3705 0.4296 0.8599 0.8869 2.0476 2.0850 2.2972 2.3243 2.9128 2.9212 3.9810 4.0387 4.0871 4.1402 4.5447 4.6471 4.6585 4.6817 5.3391 5.4198 5.5444 5.5874 7.3878 7.4899 7.8969 7.9104 8.6809 8.6912 11.1485 11.2070 k = 0.1847-0.2764-0.5425 ( 3316 PWs) bands (ev): -8.7380 -8.7366 -6.8695 -6.8640 -4.3732 -4.3577 0.3718 0.4370 0.7990 0.8323 2.0151 2.0564 2.2675 2.2990 2.9125 2.9208 3.9819 4.0341 4.0854 4.1436 4.5116 4.6156 4.6304 4.6516 5.3870 5.4666 5.5115 5.5506 7.4238 7.5300 7.9314 7.9466 8.7182 8.7304 11.2153 11.2755 k = 0.1910-0.2860-0.5612 ( 3314 PWs) bands (ev): -8.6890 -8.6874 -6.8676 -6.8620 -4.4375 -4.4221 0.3714 0.4447 0.7423 0.7841 1.9839 2.0296 2.2361 2.2724 2.9112 2.9197 3.9823 4.0293 4.0827 4.1477 4.4767 4.5843 4.6046 4.6229 5.4220 5.4560 5.5192 5.5476 7.4603 7.5707 7.9675 7.9847 8.7472 8.7611 11.2775 11.3391 k = 0.1974-0.2955-0.5799 ( 3320 PWs) bands (ev): -8.6394 -8.6375 -6.8670 -6.8614 -4.5006 -4.4853 0.3664 0.4492 0.6930 0.7449 1.9542 2.0048 2.2033 2.2448 2.9088 2.9181 3.9822 4.0242 4.0790 4.1524 4.4413 4.5528 4.5815 4.5964 5.4006 5.4394 5.5329 5.6032 7.4971 7.6116 8.0051 8.0247 8.7680 8.7838 11.3356 11.3975 k = 0.2038-0.3050-0.5986 ( 3320 PWs) bands (ev): -8.5893 -8.5872 -6.8678 -6.8622 -4.5622 -4.5469 0.3540 0.4446 0.6573 0.7177 1.9260 1.9820 2.1692 2.2163 2.9054 2.9158 3.9814 4.0190 4.0745 4.1576 4.4067 4.5214 4.5607 4.5727 5.3602 5.4073 5.5789 5.6619 7.5340 7.6525 8.0446 8.0667 8.7812 8.7989 11.3905 11.4510 k = 0.2101-0.3146-0.6173 ( 3320 PWs) bands (ev): -8.5389 -8.5366 -6.8702 -6.8645 -4.6220 -4.6067 0.3322 0.4245 0.6415 0.7042 1.8991 1.9612 2.1341 2.1873 2.9009 2.9128 3.9796 4.0139 4.0693 4.1633 4.3734 4.4904 4.5418 4.5522 5.3183 5.3697 5.6318 5.7207 7.5707 7.6931 8.0859 8.1107 8.7873 8.8071 11.4430 11.5008 k = 0.2165-0.3241-0.6360 ( 3318 PWs) bands (ev): -8.4883 -8.4858 -6.8740 -6.8684 -4.6797 -4.6644 0.3013 0.3889 0.6454 0.7042 1.8733 1.9422 2.0983 2.1581 2.8953 2.9090 3.9764 4.0090 4.0637 4.1694 4.3421 4.4605 4.5241 4.5354 5.2763 5.3309 5.6857 5.7786 7.6072 7.7332 8.1290 8.1565 8.7871 8.8092 11.4940 11.5482 k = 0.2229-0.3336-0.6548 ( 3316 PWs) bands (ev): -8.4378 -8.4351 -6.8795 -6.8740 -4.7350 -4.7197 0.2633 0.3438 0.6630 0.7153 1.8485 1.9246 2.0626 2.1293 2.8887 2.9044 3.9716 4.0047 4.0577 4.1758 4.3132 4.4318 4.5074 4.5221 5.2347 5.2920 5.7392 5.8351 7.6433 7.7727 8.1736 8.2039 8.7815 8.8063 11.5439 11.5936 k = 0.2293-0.3432-0.6735 ( 3310 PWs) bands (ev): -8.3875 -8.3845 -6.8866 -6.8812 -4.7878 -4.7724 0.2208 0.2946 0.6890 0.7351 1.8242 1.9074 2.0283 2.1016 2.8810 2.8988 3.9650 4.0008 4.0515 4.1824 4.2871 4.4047 4.4923 4.5118 5.1936 5.2533 5.7915 5.8899 7.6791 7.8115 8.2192 8.2525 8.7714 8.7996 11.5929 11.6328 k = 0.2356-0.3527-0.6922 ( 3300 PWs) bands (ev): -8.3377 -8.3344 -6.8953 -6.8900 -4.8377 -4.8223 0.1761 0.2443 0.7201 0.7611 1.7998 1.8885 1.9977 2.0758 2.8723 2.8924 3.9568 3.9971 4.0454 4.1893 4.2641 4.3792 4.4790 4.5040 5.1532 5.2151 5.8420 5.9426 7.7144 7.8496 8.2648 8.3018 8.7580 8.7903 11.6399 11.6452 k = 0.2420-0.3622-0.7109 ( 3298 PWs) bands (ev): -8.2887 -8.2850 -6.9055 -6.9003 -4.8846 -4.8691 0.1307 0.1945 0.7547 0.7917 1.7747 1.8650 1.9740 2.0527 2.8626 2.8850 3.9473 3.9934 4.0391 4.1961 4.2444 4.3555 4.4675 4.4984 5.1134 5.1774 5.8904 5.9928 7.7494 7.8871 8.3092 8.3506 8.7425 8.7802 11.6344 11.6746 k = 0.2484-0.3718-0.7296 ( 3300 PWs) bands (ev): -8.2405 -8.2365 -6.9171 -6.9121 -4.9284 -4.9129 0.0858 0.1462 0.7917 0.8256 1.7483 1.8351 1.9594 2.0334 2.8520 2.8767 3.9369 3.9893 4.0330 4.2025 4.2286 4.3336 4.4579 4.4948 5.0745 5.1404 5.9364 6.0403 7.7839 7.9241 8.3503 8.3975 8.7268 8.7714 11.6082 11.6600 k = 0.2547-0.3813-0.7483 ( 3306 PWs) bands (ev): -8.1937 -8.1892 -6.9299 -6.9252 -4.9690 -4.9533 0.0421 0.0998 0.8304 0.8618 1.7200 1.7997 1.9533 2.0185 2.8404 2.8675 3.9260 3.9846 4.0269 4.2052 4.2197 4.3136 4.4502 4.4932 5.0364 5.1041 5.9795 6.0847 7.8179 7.9605 8.3854 8.4397 8.7137 8.7668 11.5703 11.6198 k = 0.2611-0.3908-0.7670 ( 3306 PWs) bands (ev): -8.1484 -8.1435 -6.9438 -6.9394 -5.0062 -4.9905 0.0004 0.0558 0.8702 0.8996 1.6896 1.7608 1.9539 2.0086 2.8280 2.8574 3.9147 3.9793 4.0210 4.1997 4.2224 4.2956 4.4445 4.4933 4.9993 5.0686 6.0196 6.1257 7.8512 7.9963 8.4114 8.4730 8.7076 8.7693 11.5250 11.5710 k = 0.2675-0.4004-0.7857 ( 3300 PWs) bands (ev): -8.1050 -8.0997 -6.9584 -6.9544 -5.0401 -5.0243 -0.0391 0.0146 0.9104 0.9381 1.6573 1.7204 1.9598 2.0039 2.8148 2.8466 3.9035 3.9735 4.0153 4.1932 4.2287 4.2800 4.4406 4.4952 4.9632 5.0339 6.0564 6.1631 7.8836 8.0312 8.4258 8.4919 8.7138 8.7814 11.4758 11.5184 k = 0.2738-0.4099-0.8044 ( 3304 PWs) bands (ev): -8.0639 -8.0581 -6.9735 -6.9699 -5.0707 -5.0548 -0.0758 -0.0236 0.9505 0.9766 1.6236 1.6798 1.9703 2.0044 2.8008 2.8349 3.8924 3.9670 4.0097 4.1887 4.2346 4.2674 4.4386 4.4987 4.9281 5.0001 6.0897 6.1967 7.9144 8.0647 8.4284 8.4945 8.7341 8.8032 11.4260 11.4651 k = 0.2802-0.4194-0.8231 ( 3304 PWs) bands (ev): -8.0254 -8.0192 -6.9887 -6.9854 -5.0980 -5.0819 -0.1096 -0.0585 0.9898 1.0143 1.5890 1.6400 1.9846 2.0098 2.7862 2.8226 3.8817 3.9600 4.0044 4.1861 4.2370 4.2609 4.4383 4.5037 4.8943 4.9673 6.1192 6.2263 7.9429 8.0958 8.4216 8.4847 8.7647 8.8325 11.3780 11.4134 k = 0.2866-0.4289-0.8418 ( 3298 PWs) bands (ev): -7.9901 -7.9833 -7.0035 -7.0006 -5.1220 -5.1058 -0.1400 -0.0900 1.0271 1.0501 1.5547 1.6025 2.0025 2.0201 2.7710 2.8098 3.8716 3.9526 3.9994 4.1850 4.2334 4.2631 4.4396 4.5101 4.8617 4.9354 6.1449 6.2518 7.9679 8.1229 8.4092 8.4683 8.7997 8.8663 11.3337 11.3653 k = 0.2929-0.4385-0.8605 ( 3302 PWs) bands (ev): -7.9583 -7.9511 -7.0174 -7.0150 -5.1428 -5.1265 -0.1670 -0.1179 1.0613 1.0827 1.5221 1.5686 2.0233 2.0350 2.7553 2.7965 3.8620 3.9449 3.9949 4.1846 4.2283 4.2700 4.4425 4.5179 4.8304 4.9044 6.1666 6.2731 7.9876 8.1429 8.3959 8.4500 8.8349 8.9014 11.2948 11.3221 k = 0.2993-0.4480-0.8792 ( 3306 PWs) bands (ev): -7.9304 -7.9228 -7.0301 -7.0281 -5.1606 -5.1442 -0.1903 -0.1419 1.0904 1.1102 1.4930 1.5403 2.0460 2.0551 2.7392 2.7829 3.8530 3.9368 3.9910 4.1839 4.2256 4.2784 4.4468 4.5271 4.8007 4.8745 6.1842 6.2902 7.9997 8.1517 8.3867 8.4331 8.8678 8.9357 11.2624 11.2850 k = 0.3057-0.4575-0.8980 ( 3322 PWs) bands (ev): -7.9069 -7.8988 -7.0410 -7.0394 -5.1755 -5.1590 -0.2097 -0.1620 1.1117 1.1304 1.4702 1.5199 2.0695 2.0808 2.7228 2.7691 3.8445 3.9286 3.9876 4.1823 4.2263 4.2875 4.4521 4.5375 4.7727 4.8457 6.1976 6.3030 8.0018 8.1454 8.3855 8.4203 8.8970 8.9675 11.2370 11.2547 k = 0.3120-0.4671-0.9167 ( 3326 PWs) bands (ev): -7.8881 -7.8797 -7.0498 -7.0486 -5.1876 -5.1711 -0.2251 -0.1779 1.1224 1.1410 1.4567 1.5095 2.0947 2.1106 2.7063 2.7554 3.8367 3.9202 3.9850 4.1801 4.2307 4.2972 4.4584 4.5491 4.7468 4.8180 6.2069 6.3115 7.9917 8.1230 8.3921 8.4137 8.9219 8.9958 11.2188 11.2313 k = 0.3184-0.4766-0.9354 ( 3324 PWs) bands (ev): -7.8742 -7.8654 -7.0561 -7.0552 -5.1972 -5.1805 -0.2363 -0.1896 1.1208 1.1403 1.4547 1.5103 2.1220 2.1435 2.6897 2.7419 3.8294 3.9116 3.9832 4.1779 4.2380 4.3074 4.4651 4.5620 4.7234 4.7915 6.2120 6.3157 7.9682 8.0868 8.4016 8.4154 8.9427 9.0202 11.2069 11.2142 k = 0.3248-0.4861-0.9541 ( 3328 PWs) bands (ev): -7.8652 -7.8563 -7.0598 -7.0590 -5.2042 -5.1876 -0.2432 -0.1970 1.1077 1.1286 1.4641 1.5214 2.1514 2.1788 2.6732 2.7289 3.8225 3.9028 3.9823 4.1762 4.2473 4.3180 4.4715 4.5760 4.7030 4.7662 6.2128 6.3158 7.9312 8.0393 8.4087 8.4260 8.9599 9.0407 11.1987 11.2019 k = 0.3311-0.4957-0.9728 ( 3328 PWs) bands (ev): -7.8611 -7.8521 -7.0609 -7.0601 -5.2091 -5.1924 -0.2457 -0.1999 1.0857 1.1081 1.4824 1.5404 2.1825 2.2161 2.6570 2.7167 3.8158 3.8938 3.9821 4.1754 4.2585 4.3291 4.4771 4.5909 4.6865 4.7424 6.2093 6.3115 7.8818 7.9821 8.4155 8.4387 8.9745 9.0576 11.1899 11.1930 k = 0.3375-0.5052-0.9915 ( 3326 PWs) bands (ev): -7.8617 -7.8527 -7.0593 -7.0585 -5.2118 -5.1952 -0.2438 -0.1984 1.0576 1.0818 1.5065 1.5645 2.2146 2.2551 2.6412 2.7057 3.8093 3.8847 3.9829 4.1756 4.2712 4.3407 4.4808 4.6067 4.6748 4.7201 6.2015 6.3029 7.8212 7.9162 8.4227 8.4497 8.9873 9.0713 11.1780 11.1826 k = 0.3439-0.5147-1.0102 ( 3324 PWs) bands (ev): -7.8665 -7.8576 -7.0555 -7.0546 -5.2127 -5.1961 -0.2374 -0.1923 1.0259 1.0520 1.5337 1.5916 2.2472 2.2953 2.6262 2.6961 3.8028 3.8753 3.9845 4.1768 4.2853 4.3526 4.4819 4.6227 4.6687 4.7002 6.1892 6.2898 7.7509 7.8422 8.4295 8.4582 8.9991 9.0823 11.1626 11.1666 k = 0.6561-0.3631-0.9173 ( 3324 PWs) bands (ev): -7.8665 -7.8576 -7.0555 -7.0546 -5.2127 -5.1961 -0.2374 -0.1923 1.0259 1.0520 1.5337 1.5916 2.2472 2.2953 2.6262 2.6961 3.8028 3.8753 3.9845 4.1768 4.2853 4.3526 4.4819 4.6227 4.6687 4.7002 6.1892 6.2898 7.7509 7.8422 8.4295 8.4582 8.9991 9.0823 11.1626 11.1666 k = 0.6499-0.3425-0.9173 ( 3320 PWs) bands (ev): -7.8749 -7.8662 -7.0499 -7.0489 -5.2119 -5.1954 -0.2268 -0.1819 0.9928 1.0212 1.5619 1.6195 2.2790 2.3352 2.6124 2.6888 3.7963 3.8658 3.9870 4.1789 4.3001 4.3646 4.4807 4.6369 4.6683 4.6848 6.1725 6.2725 7.6737 7.7623 8.4353 8.4643 9.0098 9.0907 11.1446 11.1459 k = 0.6436-0.3219-0.9173 ( 3320 PWs) bands (ev): -7.8863 -7.8779 -7.0428 -7.0416 -5.2097 -5.1934 -0.2119 -0.1672 0.9590 0.9898 1.5903 1.6476 2.3097 2.3750 2.6003 2.6841 3.7895 3.8559 3.9901 4.1818 4.3157 4.3762 4.4780 4.6421 4.6733 4.6809 6.1511 6.2503 7.5901 7.6763 8.4400 8.4689 9.0195 9.0968 11.1232 11.1261 k = 0.6374-0.3013-0.9173 ( 3328 PWs) bands (ev): -7.9003 -7.8922 -7.0345 -7.0332 -5.2062 -5.1901 -0.1928 -0.1482 0.9251 0.9587 1.6182 1.6752 2.3383 2.4132 2.5909 2.6827 3.7822 3.8456 3.9939 4.1853 4.3315 4.3866 4.4762 4.6341 4.6838 4.6919 6.1247 6.2231 7.5015 7.5855 8.4439 8.4729 9.0275 9.1004 11.1017 11.1098 k = 0.6311-0.2807-0.9173 ( 3330 PWs) bands (ev): -7.9163 -7.9085 -7.0256 -7.0241 -5.2017 -5.1859 -0.1697 -0.1251 0.8919 0.9284 1.6452 1.7016 2.3638 2.4473 2.5863 2.6854 3.7745 3.8348 3.9984 4.1892 4.3464 4.3949 4.4782 4.6227 4.6976 4.7095 6.0929 6.1902 7.4100 7.4916 8.4475 8.4771 9.0333 9.1011 11.0840 11.0978 k = 0.6249-0.2601-0.9173 ( 3332 PWs) bands (ev): -7.9338 -7.9264 -7.0162 -7.0146 -5.1963 -5.1807 -0.1429 -0.0981 0.8598 0.8995 1.6708 1.7266 2.3853 2.4730 2.5909 2.6928 3.7660 3.8234 4.0034 4.1933 4.3582 4.4011 4.4867 4.6125 4.7138 4.7293 6.0553 6.1512 7.3176 7.3964 8.4512 8.4820 9.0362 9.0987 11.0709 11.0908 k = 0.6187-0.2396-0.9173 ( 3336 PWs) bands (ev): -7.9524 -7.9454 -7.0068 -7.0050 -5.1901 -5.1750 -0.1125 -0.0673 0.8292 0.8724 1.6949 1.7499 2.4024 2.4860 2.6084 2.7052 3.7568 3.8113 4.0087 4.1972 4.3634 4.4082 4.5021 4.6053 4.7318 4.7501 6.0117 6.1057 7.2265 7.3021 8.4558 8.4881 9.0356 9.0930 11.0623 11.0886 k = 0.6124-0.2190-0.9173 ( 3334 PWs) bands (ev): -7.9717 -7.9650 -6.9974 -6.9955 -5.1834 -5.1687 -0.0789 -0.0331 0.8005 0.8475 1.7173 1.7714 2.4148 2.4881 2.6369 2.7224 3.7467 3.7984 4.0144 4.2009 4.3617 4.4175 4.5233 4.6023 4.7509 4.7715 5.9618 6.0533 7.1386 7.2105 8.4617 8.4957 9.0315 9.0837 11.0568 11.0899 k = 0.6062-0.1984-0.9173 ( 3332 PWs) bands (ev): -7.9913 -7.9850 -6.9884 -6.9864 -5.1762 -5.1620 -0.0428 0.0040 0.7741 0.8252 1.7379 1.7907 2.4231 2.4845 2.6708 2.7436 3.7354 3.7845 4.0202 4.2040 4.3560 4.4263 4.5488 4.6045 4.7706 4.7933 5.9059 5.9941 7.0557 7.1233 8.4692 8.5049 9.0236 9.0709 11.0523 11.0925 k = 0.5999-0.1778-0.9173 ( 3334 PWs) bands (ev): -8.0109 -8.0050 -6.9797 -6.9777 -5.1688 -5.1552 -0.0047 0.0435 0.7505 0.8062 1.7566 1.8081 2.4281 2.4784 2.7065 2.7677 3.7228 3.7695 4.0259 4.2063 4.3488 4.4323 4.5775 4.6127 4.7905 4.8152 5.8442 5.9286 6.9791 7.0420 8.4784 8.5157 9.0120 9.0549 11.0455 11.0930 k = 0.5937-0.1572-0.9173 ( 3336 PWs) bands (ev): -8.0302 -8.0248 -6.9716 -6.9695 -5.1613 -5.1483 0.0346 0.0845 0.7303 0.7908 1.7735 1.8233 2.4307 2.4715 2.7422 2.7935 3.7087 3.7533 4.0317 4.2077 4.3415 4.4349 4.6079 4.6270 4.8102 4.8373 5.7780 5.8579 6.9095 6.9674 8.4894 8.5281 8.9970 9.0358 11.0332 11.0875 k = 0.5874-0.1366-0.9173 ( 3332 PWs) bands (ev): -8.0491 -8.0441 -6.9641 -6.9620 -5.1538 -5.1414 0.0741 0.1261 0.7143 0.7797 1.7886 1.8366 2.4314 2.4646 2.7769 2.8202 3.6931 3.7358 4.0373 4.2081 4.3348 4.4345 4.6359 4.6491 4.8295 4.8594 5.7085 5.7839 6.8471 6.8999 8.5022 8.5421 8.9791 9.0141 11.0120 11.0720 k = 0.5812-0.1160-0.9173 ( 3332 PWs) bands (ev): -8.0674 -8.0627 -6.9571 -6.9551 -5.1464 -5.1348 0.1127 0.1670 0.7033 0.7737 1.8019 1.8478 2.4310 2.4578 2.8099 2.8468 3.6756 3.7168 4.0429 4.2074 4.3290 4.4318 4.6581 4.6790 4.8480 4.8818 5.6381 5.7089 6.7916 6.8394 8.5165 8.5575 8.9585 8.9903 10.9799 11.0435 k = 0.5749-0.0954-0.9173 ( 3330 PWs) bands (ev): -8.0848 -8.0805 -6.9508 -6.9488 -5.1393 -5.1283 0.1493 0.2056 0.6986 0.7733 1.8135 1.8573 2.4297 2.4514 2.8411 2.8727 3.6563 3.6962 4.0483 4.2057 4.3242 4.4276 4.6778 4.7094 4.8658 4.9044 5.5692 5.6358 6.7423 6.7855 8.5322 8.5740 8.9357 8.9647 10.9369 11.0016 k = 0.5687-0.0748-0.9173 ( 3334 PWs) bands (ev): -8.1012 -8.0973 -6.9452 -6.9432 -5.1324 -5.1222 0.1826 0.2401 0.7014 0.7791 1.8236 1.8649 2.4277 2.4456 2.8700 2.8974 3.6350 3.6741 4.0536 4.2030 4.3204 4.4225 4.6947 4.7361 4.8833 4.9271 5.5048 5.5678 6.6985 6.7377 8.5488 8.5914 8.9114 8.9381 10.8849 10.9485 k = 0.5624-0.0542-0.9173 ( 3328 PWs) bands (ev): -8.1165 -8.1130 -6.9401 -6.9383 -5.1258 -5.1165 0.2117 0.2688 0.7127 0.7913 1.8323 1.8710 2.4251 2.4402 2.8967 2.9206 3.6119 3.6503 4.0590 4.1995 4.3176 4.4169 4.7073 4.7558 4.9013 4.9498 5.4480 5.5081 6.6596 6.6952 8.5661 8.6092 8.8859 8.9109 10.8270 10.8877 k = 0.5562-0.0337-0.9173 ( 3336 PWs) bands (ev): -8.1306 -8.1275 -6.9356 -6.9339 -5.1197 -5.1112 0.2361 0.2908 0.7326 0.8097 1.8397 1.8756 2.4221 2.4353 2.9209 2.9420 3.5872 3.6250 4.0643 4.1952 4.3156 4.4108 4.7140 4.7658 4.9204 4.9716 5.4018 5.4594 6.6249 6.6574 8.5837 8.6272 8.8599 8.8838 10.7666 10.8232 k = 0.5500-0.0131-0.9173 ( 3336 PWs) bands (ev): -8.1435 -8.1407 -6.9317 -6.9301 -5.1141 -5.1065 0.2555 0.3060 0.7604 0.8335 1.8460 1.8790 2.4187 2.4308 2.9427 2.9614 3.5615 3.5984 4.0699 4.1903 4.3145 4.4043 4.7142 4.7651 4.9404 4.9916 5.3685 5.4235 6.5940 6.6237 8.6009 8.6448 8.8339 8.8575 10.7065 10.7584 k = 0.5437 0.0075-0.9173 ( 3330 PWs) bands (ev): -8.1550 -8.1525 -6.9283 -6.9269 -5.1090 -5.1023 0.2705 0.3153 0.7940 0.8609 1.8513 1.8811 2.4151 2.4266 2.9620 2.9786 3.5354 3.5710 4.0758 4.1848 4.3141 4.3975 4.7082 4.7552 4.9601 5.0086 5.3490 5.4007 6.5667 6.5936 8.6173 8.6615 8.8086 8.8327 10.6495 10.6959 k = 0.5375 0.0281-0.9173 ( 3332 PWs) bands (ev): -8.1650 -8.1629 -6.9254 -6.9242 -5.1045 -5.0987 0.2817 0.3200 0.8309 0.8902 1.8558 1.8822 2.4116 2.4225 2.9788 2.9935 3.5098 3.5434 4.0821 4.1786 4.3146 4.3903 4.6974 4.7388 4.9784 5.0217 5.3425 5.3894 6.5427 6.5669 8.6323 8.6768 8.7848 8.8103 10.5973 10.6380 k = 0.5312 0.0487-0.9173 ( 3328 PWs) bands (ev): -8.1735 -8.1718 -6.9230 -6.9220 -5.1005 -5.0957 0.2900 0.3216 0.8685 0.9192 1.8597 1.8825 2.4083 2.4185 2.9933 3.0061 3.4858 3.5164 4.0888 4.1717 4.3160 4.3826 4.6842 4.7192 4.9945 5.0310 5.3461 5.3868 6.5223 6.5434 8.6454 8.6898 8.7637 8.7910 10.5517 10.5863 k = 0.5250 0.0693-0.9173 ( 3336 PWs) bands (ev): -8.1806 -8.1792 -6.9211 -6.9202 -5.0972 -5.0933 0.2962 0.3210 0.9042 0.9456 1.8631 1.8819 2.4055 2.4146 3.0054 3.0161 3.4647 3.4911 4.0959 4.1641 4.3185 4.3743 4.6708 4.6991 5.0080 5.0370 5.3561 5.3894 6.5055 6.5232 8.6559 8.6989 8.7470 8.7754 10.5138 10.5419 k = 0.5187 0.0899-0.9173 ( 3340 PWs) bands (ev): -8.1860 -8.1850 -6.9196 -6.9189 -5.0945 -5.0915 0.3009 0.3192 0.9358 0.9674 1.8662 1.8807 2.4034 2.4108 3.0151 3.0236 3.4477 3.4688 4.1036 4.1560 4.3222 4.3658 4.6594 4.6809 5.0190 5.0405 5.3689 5.3941 6.4926 6.5064 8.6639 8.7008 8.7383 8.7638 10.4843 10.5057 k = 0.5125 0.1105-0.9173 ( 3342 PWs) bands (ev): -8.1899 -8.1892 -6.9185 -6.9180 -5.0924 -5.0904 0.3047 0.3168 0.9615 0.9828 1.8691 1.8789 2.4021 2.4075 3.0226 3.0284 3.4358 3.4506 4.1118 4.1473 4.3271 4.3571 4.6514 4.6660 5.0277 5.0418 5.3813 5.3983 6.4838 6.4933 8.6698 8.6950 8.7385 8.7559 10.4639 10.4783 k = 0.5062 0.1311-0.9173 ( 3336 PWs) bands (ev): -8.1922 -8.1918 -6.9178 -6.9175 -5.0909 -5.0899 0.3080 0.3140 0.9797 0.9904 1.8718 1.8768 2.4020 2.4048 3.0277 3.0307 3.4300 3.4376 4.1205 4.1384 4.3333 4.3486 4.6479 4.6552 5.0342 5.0412 5.3914 5.3999 6.4795 6.4843 8.6748 8.6871 8.7421 8.7504 10.4530 10.4603 k = 0.5000 0.1517-0.9173 ( 3336 PWs) bands (ev): -8.1928 -8.1928 -6.9175 -6.9175 -5.0901 -5.0901 0.3110 0.3110 0.9895 0.9895 1.8744 1.8744 2.4029 2.4029 3.0305 3.0305 3.4306 3.4306 4.1294 4.1294 4.3405 4.3405 4.6491 4.6491 5.0387 5.0387 5.3977 5.3977 6.4797 6.4797 8.6802 8.6802 8.7461 8.7461 10.4518 10.4518 k = 0.5000 0.1517-0.9173 ( 3336 PWs) bands (ev): -8.1928 -8.1928 -6.9175 -6.9175 -5.0901 -5.0901 0.3110 0.3110 0.9895 0.9895 1.8744 1.8744 2.4029 2.4029 3.0305 3.0305 3.4306 3.4306 4.1294 4.1294 4.3405 4.3405 4.6491 4.6491 5.0387 5.0387 5.3977 5.3977 6.4797 6.4797 8.6802 8.6802 8.7461 8.7461 10.4518 10.4518 k = 0.5173 0.1569-0.9069 ( 3334 PWs) bands (ev): -8.1929 -8.1928 -6.9181 -6.9181 -5.0891 -5.0890 0.3116 0.3130 0.9895 0.9897 1.8659 1.8769 2.3963 2.4071 3.0300 3.0313 3.4311 3.4346 4.1290 4.1298 4.3387 4.3423 4.6395 4.6524 5.0400 5.0419 5.3958 5.3975 6.4806 6.4826 8.6822 8.6854 8.7485 8.7496 10.4500 10.4501 k = 0.5347 0.1622-0.8966 ( 3334 PWs) bands (ev): -8.1932 -8.1931 -6.9199 -6.9199 -5.0862 -5.0859 0.3148 0.3176 0.9898 0.9901 1.8516 1.8734 2.3874 2.4088 3.0300 3.0325 3.4362 3.4431 4.1287 4.1302 4.3367 4.3439 4.6242 4.6495 5.0457 5.0490 5.3918 5.3952 6.4853 6.4892 8.6912 8.6973 8.7566 8.7591 10.4448 10.4448 k = 0.5520 0.1674-0.8863 ( 3331 PWs) bands (ev): -8.1937 -8.1935 -6.9230 -6.9229 -5.0812 -5.0809 0.3205 0.3248 0.9904 0.9908 1.8321 1.8640 2.3766 2.4076 3.0303 3.0340 3.4455 3.4559 4.1283 4.1305 4.3346 4.3453 4.6042 4.6409 5.0554 5.0594 5.3858 5.3909 6.4939 6.4997 8.7068 8.7147 8.7706 8.7755 10.4362 10.4364 k = 0.5694 0.1727-0.8760 ( 3331 PWs) bands (ev): -8.1945 -8.1942 -6.9270 -6.9269 -5.0744 -5.0740 0.3287 0.3345 0.9912 0.9917 1.8078 1.8488 2.3640 2.4037 3.0310 3.0358 3.4589 3.4727 4.1280 4.1309 4.3325 4.3466 4.5805 4.6278 5.0680 5.0721 5.3780 5.3846 6.5061 6.5137 8.7282 8.7364 8.7911 8.7998 10.4247 10.4250 k = 0.5867 0.1780-0.8656 ( 3327 PWs) bands (ev): -8.1955 -8.1951 -6.9321 -6.9319 -5.0659 -5.0653 0.3392 0.3467 0.9923 0.9929 1.7793 1.8283 2.3497 2.3969 3.0319 3.0379 3.4759 3.4931 4.1278 4.1312 4.3301 4.3476 4.5544 4.6111 5.0827 5.0862 5.3684 5.3765 6.5220 6.5312 8.7538 8.7609 8.8188 8.8328 10.4108 10.4113 k = 0.6041 0.1832-0.8553 ( 3322 PWs) bands (ev): -8.1967 -8.1963 -6.9379 -6.9378 -5.0557 -5.0549 0.3521 0.3613 0.9936 0.9943 1.7472 1.8031 2.3339 2.3873 3.0331 3.0401 3.4960 3.5164 4.1275 4.1315 4.3276 4.3481 4.5268 4.5921 5.0986 5.1012 5.3574 5.3668 6.5413 6.5520 8.7823 8.7873 8.8547 8.8745 10.3948 10.3956 k = 0.6214 0.1885-0.8450 ( 3324 PWs) bands (ev): -8.1984 -8.1979 -6.9443 -6.9442 -5.0440 -5.0431 0.3672 0.3782 0.9951 0.9960 1.7122 1.7740 2.3165 2.3750 3.0346 3.0425 3.5186 3.5422 4.1273 4.1318 4.3248 4.3480 4.4986 4.5716 5.1150 5.1165 5.3452 5.3557 6.5640 6.5760 8.8125 8.8156 8.8989 8.9243 10.3776 10.3786 k = 0.6388 0.1937-0.8347 ( 3328 PWs) bands (ev): -8.2004 -8.1998 -6.9512 -6.9511 -5.0310 -5.0299 0.3843 0.3973 0.9968 0.9978 1.6748 1.7416 2.2978 2.3602 3.0362 3.0450 3.5435 3.5700 4.1272 4.1319 4.3217 4.3468 4.4710 4.5505 5.1313 5.1318 5.3320 5.3434 6.5897 6.6029 8.8440 8.8457 8.9507 8.9810 10.3597 10.3610 k = 0.6561 0.1990-0.8243 ( 3331 PWs) bands (ev): -8.2029 -8.2023 -6.9583 -6.9583 -5.0169 -5.0156 0.4032 0.4184 0.9988 0.9998 1.6356 1.7067 2.2777 2.3430 3.0379 3.0475 3.5699 3.5992 4.1271 4.1320 4.3183 4.3440 4.4451 4.5295 5.1469 5.1470 5.3183 5.3301 6.6182 6.6324 8.8768 8.8775 9.0089 9.0437 10.3418 10.3436 k = 0.6561 0.1990-0.8243 ( 3331 PWs) bands (ev): -8.2029 -8.2023 -6.9583 -6.9583 -5.0169 -5.0156 0.4032 0.4184 0.9988 0.9998 1.6356 1.7067 2.2777 2.3430 3.0379 3.0475 3.5699 3.5992 4.1271 4.1320 4.3183 4.3440 4.4451 4.5295 5.1469 5.1470 5.3183 5.3301 6.6182 6.6324 8.8768 8.8775 9.0089 9.0437 10.3418 10.3436 k = 0.6524 0.1979-0.8025 ( 3331 PWs) bands (ev): -8.2193 -8.2187 -6.9616 -6.9613 -4.9929 -4.9909 0.4108 0.4287 1.0049 1.0066 1.6300 1.7052 2.2877 2.3568 3.0364 3.0479 3.5639 3.5986 4.1224 4.1354 4.3196 4.3458 4.4447 4.5335 5.1522 5.1526 5.3239 5.3382 6.6098 6.6235 8.8732 8.8736 9.0138 9.0505 10.3441 10.3468 k = 0.6487 0.1967-0.7807 ( 3323 PWs) bands (ev): -8.2409 -8.2402 -6.9643 -6.9637 -4.9629 -4.9602 0.4192 0.4397 1.0131 1.0154 1.6249 1.7039 2.2997 2.3721 3.0346 3.0479 3.5580 3.5982 4.1175 4.1390 4.3206 4.3458 4.4486 4.5399 5.1576 5.1585 5.3320 5.3488 6.6053 6.6186 8.8666 8.8668 9.0190 9.0579 10.3468 10.3505 k = 0.6450 0.1956-0.7588 ( 3319 PWs) bands (ev): -8.2672 -8.2664 -6.9667 -6.9658 -4.9270 -4.9237 0.4283 0.4515 1.0231 1.0261 1.6202 1.7028 2.3132 2.3885 3.0323 3.0474 3.5523 3.5980 4.1124 4.1425 4.3209 4.3440 4.4569 4.5488 5.1630 5.1646 5.3425 5.3618 6.6047 6.6176 8.8569 8.8569 9.0243 9.0658 10.3500 10.3546 k = 0.6413 0.1945-0.7370 ( 3317 PWs) bands (ev): -8.2977 -8.2968 -6.9689 -6.9677 -4.8855 -4.8816 0.4381 0.4641 1.0350 1.0388 1.6163 1.7022 2.3279 2.4059 3.0296 3.0465 3.5469 3.5981 4.1071 4.1460 4.3208 4.3406 4.4692 4.5603 5.1686 5.1710 5.3553 5.3770 6.6078 6.6205 8.8438 8.8441 9.0294 9.0736 10.3534 10.3591 k = 0.6375 0.1934-0.7151 ( 3313 PWs) bands (ev): -8.3317 -8.3308 -6.9713 -6.9699 -4.8387 -4.8342 0.4486 0.4775 1.0488 1.0533 1.6132 1.7022 2.3434 2.4238 3.0266 3.0451 3.5420 3.5985 4.1019 4.1492 4.3201 4.3363 4.4848 4.5743 5.1747 5.1779 5.3704 5.3943 6.6145 6.6270 8.8274 8.8279 9.0337 9.0809 10.3569 10.3639 k = 0.6338 0.1922-0.6933 ( 3311 PWs) bands (ev): -8.3689 -8.3679 -6.9741 -6.9725 -4.7870 -4.7819 0.4598 0.4915 1.0644 1.0697 1.6112 1.7031 2.3595 2.4419 3.0231 3.0433 3.5376 3.5993 4.0966 4.1520 4.3191 4.3313 4.5033 4.5909 5.1815 5.1854 5.3877 5.4135 6.6244 6.6368 8.8076 8.8083 9.0366 9.0872 10.3604 10.3687 k = 0.6301 0.1911-0.6715 ( 3314 PWs) bands (ev): -8.4086 -8.4076 -6.9775 -6.9757 -4.7306 -4.7249 0.4717 0.5064 1.0818 1.0880 1.6102 1.7049 2.3758 2.4601 3.0193 3.0410 3.5339 3.6005 4.0915 4.1545 4.3177 4.3259 4.5240 4.6095 5.1890 5.1936 5.4069 5.4346 6.6372 6.6496 8.7844 8.7852 9.0373 9.0916 10.3636 10.3734 k = 0.6264 0.1900-0.6496 ( 3325 PWs) bands (ev): -8.4503 -8.4493 -6.9816 -6.9797 -4.6699 -4.6638 0.4843 0.5219 1.1009 1.1080 1.6105 1.7078 2.3922 2.4781 3.0152 3.0383 3.5310 3.6022 4.0865 4.1564 4.3160 4.3203 4.5468 4.6301 5.1977 5.2029 5.4281 5.4573 6.6524 6.6650 8.7576 8.7586 9.0352 9.0934 10.3662 10.3777 k = 0.6227 0.1889-0.6278 ( 3329 PWs) bands (ev): -8.4937 -8.4926 -6.9866 -6.9846 -4.6053 -4.5987 0.4976 0.5382 1.1218 1.1298 1.6121 1.7118 2.4084 2.4957 3.0108 3.0352 3.5292 3.6045 4.0816 4.1578 4.3143 4.3147 4.5712 4.6524 5.2077 5.2134 5.4510 5.4815 6.6696 6.6823 8.7271 8.7283 9.0293 9.0915 10.3680 10.3816 k = 0.6190 0.1877-0.6059 ( 3329 PWs) bands (ev): -8.5382 -8.5372 -6.9926 -6.9904 -4.5373 -4.5302 0.5116 0.5552 1.1443 1.1533 1.6149 1.7170 2.4243 2.5128 3.0062 3.0317 3.5283 3.6076 4.0771 4.1588 4.3090 4.3124 4.5968 4.6759 5.2193 5.2254 5.4755 5.5070 6.6880 6.7011 8.6931 8.6944 9.0187 9.0850 10.3688 10.3848 k = 0.6152 0.1866-0.5841 ( 3326 PWs) bands (ev): -8.5836 -8.5825 -6.9994 -6.9972 -4.4661 -4.4586 0.5265 0.5730 1.1684 1.1784 1.6191 1.7232 2.4398 2.5293 3.0013 3.0279 3.5287 3.6114 4.0728 4.1593 4.3033 4.3106 4.6234 4.7002 5.2326 5.2392 5.5013 5.5338 6.7071 6.7205 8.6553 8.6568 9.0028 9.0731 10.3687 10.3876 k = 0.6115 0.1855-0.5623 ( 3321 PWs) bands (ev): -8.6294 -8.6284 -7.0072 -7.0049 -4.3923 -4.3843 0.5422 0.5917 1.1940 1.2051 1.6246 1.7304 2.4549 2.5452 2.9962 3.0237 3.5301 3.6160 4.0688 4.1595 4.2976 4.3088 4.6506 4.7248 5.2477 5.2548 5.5285 5.5615 6.7262 6.7398 8.6140 8.6157 8.9812 9.0551 10.3679 10.3901 k = 0.6078 0.1843-0.5404 ( 3318 PWs) bands (ev): -8.6755 -8.6744 -7.0159 -7.0136 -4.3162 -4.3078 0.5590 0.6114 1.2211 1.2333 1.6312 1.7385 2.4697 2.5604 2.9909 3.0192 3.5327 3.6213 4.0650 4.1593 4.2920 4.3070 4.6781 4.7495 5.2648 5.2725 5.5566 5.5901 6.7446 6.7584 8.5692 8.5710 8.9539 9.0307 10.3672 10.3929 k = 0.6041 0.1832-0.5186 ( 3314 PWs) bands (ev): -8.7214 -8.7204 -7.0253 -7.0230 -4.2383 -4.2296 0.5769 0.6322 1.2495 1.2630 1.6389 1.7472 2.4841 2.5751 2.9855 3.0144 3.5365 3.6273 4.0616 4.1589 4.2863 4.3052 4.7055 4.7737 5.2838 5.2921 5.5856 5.6193 6.7614 6.7753 8.5210 8.5230 8.9216 9.0005 10.3673 10.3967 k = 0.6004 0.1821-0.4967 ( 3310 PWs) bands (ev): -8.7671 -8.7660 -7.0356 -7.0332 -4.1590 -4.1498 0.5961 0.6543 1.2791 1.2940 1.6474 1.7564 2.4983 2.5892 2.9799 3.0093 3.5413 3.6339 4.0585 4.1582 4.2806 4.3034 4.7326 4.7972 5.3044 5.3135 5.6152 5.6490 6.7760 6.7898 8.4696 8.4718 8.8854 8.9654 10.3689 10.4021 k = 0.5966 0.1810-0.4749 ( 3320 PWs) bands (ev): -8.8122 -8.8112 -7.0465 -7.0441 -4.0787 -4.0692 0.6168 0.6778 1.3099 1.3262 1.6568 1.7659 2.5125 2.6029 2.9742 3.0039 3.5470 3.6410 4.0557 4.1574 4.2749 4.3015 4.7589 4.8196 5.3265 5.3363 5.6452 5.6789 6.7879 6.8013 8.4153 8.4176 8.8470 8.9271 10.3725 10.4091 k = 0.5929 0.1798-0.4531 ( 3320 PWs) bands (ev): -8.8567 -8.8556 -7.0579 -7.0556 -3.9977 -3.9879 0.6392 0.7029 1.3417 1.3596 1.6667 1.7753 2.5268 2.6163 2.9685 2.9984 3.5535 3.6484 4.0532 4.1564 4.2692 4.2995 4.7844 4.8407 5.3497 5.3602 5.6754 5.7089 6.7966 6.8094 8.3585 8.3609 8.8085 8.8874 10.3774 10.4174 k = 0.5892 0.1787-0.4312 ( 3320 PWs) bands (ev): -8.9003 -8.8992 -7.0698 -7.0676 -3.9166 -3.9065 0.6635 0.7300 1.3743 1.3940 1.6770 1.7844 2.5413 2.6296 2.9628 2.9927 3.5605 3.6558 4.0510 4.1554 4.2635 4.2973 4.8086 4.8603 5.3733 5.3845 5.7056 5.7387 6.8021 6.8140 8.2995 8.3019 8.7717 8.8485 10.3824 10.4256 k = 0.5855 0.1776-0.4094 ( 3320 PWs) bands (ev): -8.9429 -8.9418 -7.0821 -7.0799 -3.8357 -3.8252 0.6900 0.7591 1.4076 1.4294 1.6876 1.7931 2.5563 2.6427 2.9571 2.9869 3.5679 3.6630 4.0491 4.1544 4.2578 4.2950 4.8311 4.8779 5.3969 5.4084 5.7355 5.7681 6.8046 6.8154 8.2388 8.2412 8.7386 8.8123 10.3855 10.4316 k = 0.5818 0.1765-0.3875 ( 3326 PWs) bands (ev): -8.9843 -8.9833 -7.0947 -7.0925 -3.7553 -3.7447 0.7189 0.7906 1.4412 1.4655 1.6984 1.8012 2.5717 2.6559 2.9514 2.9809 3.5753 3.6696 4.0475 4.1534 4.2522 4.2924 4.8515 4.8931 5.4198 5.4313 5.7648 5.7968 6.8048 6.8143 8.1769 8.1791 8.7106 8.7804 10.3843 10.4328 k = 0.5781 0.1753-0.3657 ( 3330 PWs) bands (ev): -9.0245 -9.0235 -7.1074 -7.1053 -3.6760 -3.6651 0.7503 0.8247 1.4750 1.5023 1.7094 1.8084 2.5876 2.6693 2.9459 2.9750 3.5825 3.6753 4.0461 4.1525 4.2465 4.2894 4.8689 4.9052 5.4417 5.4525 5.7934 5.8247 6.8038 6.8121 8.1143 8.1163 8.6885 8.7537 10.3762 10.4265 k = 0.5743 0.1742-0.3439 ( 3328 PWs) bands (ev): -9.0633 -9.0624 -7.1202 -7.1181 -3.5980 -3.5870 0.7847 0.8617 1.5086 1.5395 1.7206 1.8148 2.6042 2.6828 2.9405 2.9690 3.5891 3.6796 4.0449 4.1515 4.2409 4.2861 4.8827 4.9135 5.4621 5.4717 5.8210 5.8513 6.8031 6.8103 8.0516 8.0534 8.6728 8.7327 10.3593 10.4104 k = 0.5706 0.1731-0.3220 ( 3320 PWs) bands (ev): -9.1007 -9.0998 -7.1329 -7.1309 -3.5217 -3.5106 0.8220 0.9017 1.5414 1.5771 1.7323 1.8202 2.6213 2.6965 2.9353 2.9632 3.5947 3.6821 4.0441 4.1507 4.2354 4.2822 4.8918 4.9168 5.4813 5.4889 5.8472 5.8766 6.8043 6.8109 7.9894 7.9908 8.6631 8.7174 10.3323 10.3830 k = 0.5669 0.1719-0.3002 ( 3318 PWs) bands (ev): -9.1366 -9.1357 -7.1456 -7.1436 -3.4476 -3.4364 0.8626 0.9450 1.5729 1.6148 1.7448 1.8248 2.6390 2.7104 2.9303 2.9573 3.5989 3.6821 4.0434 4.1498 4.2300 4.2777 4.8949 4.9139 5.4997 5.5048 5.8719 5.9000 6.8092 6.8155 7.9283 7.9293 8.6589 8.7074 10.2947 10.3438 k = 0.5632 0.1708-0.2783 ( 3317 PWs) bands (ev): -9.1708 -9.1700 -7.1580 -7.1561 -3.3758 -3.3647 0.9064 0.9917 1.6021 1.6523 1.7587 1.8286 2.6570 2.7244 2.9255 2.9516 3.6011 3.6790 4.0429 4.1489 4.2247 4.2725 4.8911 4.9037 5.5183 5.5205 5.8946 5.9215 6.8189 6.8255 7.8690 7.8695 8.6594 8.7019 10.2469 10.2932 k = 0.5595 0.1697-0.2565 ( 3311 PWs) bands (ev): -9.2034 -9.2026 -7.1701 -7.1684 -3.3068 -3.2958 0.9538 1.0420 1.6282 1.6894 1.7748 1.8318 2.6753 2.7386 2.9210 2.9461 3.6008 3.6721 4.0427 4.1480 4.2194 4.2665 4.8796 4.8854 5.5373 5.5382 5.9153 5.9407 6.8345 6.8417 7.8119 7.8120 8.6634 8.7000 10.1899 10.2324 k = 0.5558 0.1686-0.2347 ( 3313 PWs) bands (ev): -9.2343 -9.2335 -7.1819 -7.1802 -3.2409 -3.2300 1.0045 1.0959 1.6503 1.7256 1.7939 1.8350 2.6938 2.7526 2.9167 2.9407 3.5971 3.6606 4.0426 4.1469 4.2143 4.2595 4.8591 4.8603 5.5565 5.5606 5.9337 5.9574 6.8561 6.8644 7.7573 7.7578 8.6700 8.7005 10.1248 10.1628 k = 0.5520 0.1674-0.2128 ( 3315 PWs) bands (ev): -9.2633 -9.2626 -7.1933 -7.1917 -3.1782 -3.1675 1.0586 1.1535 1.6679 1.7600 1.8160 1.8389 2.7121 2.7666 2.9127 2.9355 3.5895 3.6438 4.0427 4.1456 4.2094 4.2514 4.8255 4.8339 5.5789 5.5860 5.9496 5.9714 6.8837 6.8932 7.7061 7.7071 8.6779 8.7023 10.0535 10.0862 k = 0.5483 0.1663-0.1910 ( 3314 PWs) bands (ev): -9.2906 -9.2899 -7.2041 -7.2026 -3.1191 -3.1087 1.1158 1.2146 1.6813 1.7904 1.8410 1.8459 2.7302 2.7803 2.9091 2.9306 3.5768 3.6207 4.0430 4.1439 4.2047 4.2422 4.7866 4.8018 5.6051 5.6149 5.9629 5.9828 6.9166 6.9273 7.6588 7.6603 8.6861 8.7046 9.9776 10.0047 k = 0.5446 0.1652-0.1691 ( 3309 PWs) bands (ev): -9.3160 -9.3153 -7.2144 -7.2130 -3.0637 -3.0537 1.1760 1.2792 1.6913 1.8118 1.8609 1.8679 2.7479 2.7935 2.9059 2.9259 3.5581 3.5906 4.0434 4.1417 4.2003 4.2321 4.7446 4.7659 5.6347 5.6470 5.9737 5.9915 6.9538 6.9657 7.6158 7.6179 8.6937 8.7062 9.8990 9.9202 k = 0.5409 0.1641-0.1473 ( 3308 PWs) bands (ev): -9.3394 -9.3389 -7.2240 -7.2228 -3.0123 -3.0028 1.2384 1.3468 1.6988 1.8228 1.8858 1.8958 2.7650 2.8062 2.9030 2.9215 3.5323 3.5530 4.0440 4.1384 4.1961 4.2214 4.7023 4.7284 5.6673 5.6817 5.9819 5.9975 6.9941 7.0071 7.5776 7.5802 8.6998 8.7065 9.8197 9.8348 k = 0.5372 0.1629-0.1255 ( 3316 PWs) bands (ev): -9.3610 -9.3604 -7.2330 -7.2319 -2.9650 -2.9560 1.3025 1.4168 1.7045 1.8291 1.9150 1.9240 2.7813 2.8183 2.9005 2.9174 3.4986 3.5076 4.0448 4.1338 4.1924 4.2109 4.6619 4.6912 5.7019 5.7181 5.9878 6.0010 7.0363 7.0501 7.5445 7.5476 8.7036 8.7047 9.7415 9.7505 k = 0.5335 0.1618-0.1036 ( 3318 PWs) bands (ev): -9.3805 -9.3800 -7.2413 -7.2403 -2.9218 -2.9136 1.3670 1.4885 1.7092 1.8350 1.9450 1.9520 2.7967 2.8295 2.8985 2.9136 3.4547 3.4564 4.0456 4.1276 4.1890 4.2014 4.6255 4.6560 5.7377 5.7552 5.9917 6.0025 7.0789 7.0931 7.5168 7.5203 8.7006 8.7046 9.6659 9.6692 k = 0.5297 0.1607-0.0818 ( 3318 PWs) bands (ev): -9.3981 -9.3977 -7.2488 -7.2479 -2.8831 -2.8755 1.4303 1.5600 1.7142 1.8423 1.9746 1.9794 2.8111 2.8398 2.8968 2.9100 3.3950 3.4057 4.0467 4.1197 4.1861 4.1936 4.5940 4.6239 5.7734 5.7919 5.9941 6.0025 7.1204 7.1346 7.4948 7.4985 8.6938 8.7025 9.5927 9.5947 k = 0.5260 0.1595-0.0599 ( 3317 PWs) bands (ev): -9.4136 -9.4132 -7.2555 -7.2547 -2.8487 -2.8419 1.4904 1.6270 1.7227 1.8525 2.0036 2.0064 2.8244 2.8491 2.8955 2.9068 3.3296 3.3472 4.0478 4.1107 4.1837 4.1878 4.5679 4.5958 5.8077 5.8268 5.9957 6.0015 7.1592 7.1729 7.4788 7.4824 8.6846 8.6971 9.5226 9.5291 k = 0.5223 0.1584-0.0381 ( 3316 PWs) bands (ev): -9.4271 -9.4268 -7.2614 -7.2607 -2.8187 -2.8128 1.5446 1.6751 1.7474 1.8668 2.0321 2.0331 2.8366 2.8574 2.8946 2.9039 3.2606 3.2825 4.0491 4.1014 4.1817 4.1838 4.5470 4.5717 5.8393 5.8585 5.9972 6.0006 7.1936 7.2062 7.4690 7.4722 8.6735 8.6885 9.4606 9.4704 k = 0.5186 0.1573-0.0163 ( 3315 PWs) bands (ev): -9.4386 -9.4383 -7.2664 -7.2658 -2.7933 -2.7882 1.5902 1.6926 1.7975 1.8855 2.0601 2.0607 2.8476 2.8646 2.8942 2.9013 3.1903 3.2141 4.0506 4.0925 4.1801 4.1811 4.5309 4.5517 5.8667 5.8850 5.9995 6.0009 7.2223 7.2332 7.4652 7.4679 8.6613 8.6774 9.4076 9.4192 k = 0.5149 0.1562 0.0056 ( 3316 PWs) bands (ev): -9.4480 -9.4477 -7.2705 -7.2700 -2.7723 -2.7682 1.6256 1.6972 1.8517 1.9074 2.0883 2.0898 2.8576 2.8709 2.8941 2.8991 3.1219 3.1450 4.0523 4.0844 4.1788 4.1792 4.5189 4.5356 5.8886 5.9049 6.0035 6.0035 7.2443 7.2531 7.4668 7.4685 8.6492 8.6648 9.3645 9.3764 k = 0.5112 0.1550 0.0274 ( 3311 PWs) bands (ev): -9.4553 -9.4551 -7.2737 -7.2734 -2.7559 -2.7528 1.6512 1.6978 1.8975 1.9291 2.1175 2.1190 2.8665 2.8763 2.8947 2.8975 3.0593 3.0792 4.0543 4.0775 4.1780 4.1781 4.5106 4.5230 5.9043 5.9174 6.0086 6.0089 7.2599 7.2663 7.4719 7.4727 8.6385 8.6519 9.3316 9.3422 k = 0.5074 0.1539 0.0493 ( 3307 PWs) bands (ev): -9.4605 -9.4604 -7.2760 -7.2758 -2.7440 -2.7419 1.6688 1.6965 1.9306 1.9468 2.1452 2.1460 2.8745 2.8811 2.8962 2.8971 3.0071 3.0217 4.0566 4.0717 4.1774 4.1774 4.5055 4.5137 5.9146 5.9235 6.0147 6.0149 7.2700 7.2740 7.4779 7.4782 8.6306 8.6404 9.3090 9.3170 k = 0.5037 0.1528 0.0711 ( 3313 PWs) bands (ev): -9.4636 -9.4635 -7.2774 -7.2772 -2.7367 -2.7356 1.6806 1.6935 1.9506 1.9573 2.1658 2.1659 2.8808 2.8843 2.8991 2.8991 2.9708 2.9786 4.0594 4.0667 4.1770 4.1770 4.5034 4.5075 5.9208 5.9252 6.0195 6.0195 7.2757 7.2777 7.4825 7.4826 8.6264 8.6316 9.2966 9.3008 k = 0.5000 0.1517 0.0929 ( 3308 PWs) bands (ev): -9.4646 -9.4646 -7.2778 -7.2778 -2.7339 -2.7339 1.6884 1.6884 1.9590 1.9590 2.1735 2.1735 2.8842 2.8842 2.9016 2.9016 2.9590 2.9590 4.0627 4.0627 4.1769 4.1769 4.5040 4.5040 5.9242 5.9242 6.0213 6.0213 7.2782 7.2782 7.4842 7.4842 8.6268 8.6268 9.2939 9.2939 k = 0.5000-0.7484-0.4586 ( 3322 PWs) bands (ev): -8.1684 -8.1684 -7.0221 -7.0221 -4.9369 -4.9369 0.6574 0.6574 0.9968 0.9968 1.4329 1.4329 1.7055 1.7055 3.0715 3.0715 3.9278 3.9278 4.0989 4.0989 4.2410 4.2410 4.3216 4.3216 5.0956 5.0956 5.3050 5.3050 7.3471 7.3471 9.3624 9.3624 9.8552 9.8552 10.2732 10.2732 k = 0.5184-0.7395-0.4532 ( 3320 PWs) bands (ev): -8.1685 -8.1684 -7.0218 -7.0218 -4.9373 -4.9373 0.6544 0.6587 0.9963 0.9973 1.4176 1.4429 1.7016 1.7223 3.0709 3.0718 3.9230 3.9302 4.0985 4.1004 4.2356 4.2463 4.3206 4.3236 5.0954 5.0978 5.3034 5.3052 7.3410 7.3437 9.3598 9.3601 9.8495 9.8542 10.2704 10.2781 k = 0.5367-0.7306-0.4477 ( 3320 PWs) bands (ev): -8.1689 -8.1688 -7.0210 -7.0210 -4.9386 -4.9385 0.6496 0.6582 0.9957 0.9976 1.3999 1.4461 1.7117 1.7490 3.0701 3.0718 3.9160 3.9297 4.0996 4.1025 4.2302 4.2513 4.3207 4.3264 5.0974 5.1020 5.3005 5.3042 7.3255 7.3309 9.3523 9.3528 9.8372 9.8470 10.2696 10.2840 k = 0.5551-0.7217-0.4422 ( 3318 PWs) bands (ev): -8.1695 -8.1693 -7.0197 -7.0196 -4.9408 -4.9406 0.6431 0.6555 0.9951 0.9977 1.3828 1.4442 1.7342 1.7827 3.0690 3.0716 3.9069 3.9262 4.1024 4.1050 4.2250 4.2560 4.3223 4.3296 5.1013 5.1082 5.2964 5.3019 7.3012 7.3090 9.3400 9.3407 9.8186 9.8338 10.2694 10.2891 k = 0.5735-0.7128-0.4368 ( 3319 PWs) bands (ev): -8.1704 -8.1701 -7.0179 -7.0177 -4.9437 -4.9434 0.6346 0.6505 0.9946 0.9977 1.3686 1.4401 1.7660 1.8214 3.0677 3.0711 3.8957 3.9195 4.1070 4.1077 4.2204 4.2604 4.3255 4.3332 5.1072 5.1164 5.2911 5.2984 7.2689 7.2789 9.3231 9.3241 9.7941 9.8151 10.2684 10.2911 k = 0.5918-0.7038-0.4313 ( 3326 PWs) bands (ev): -8.1715 -8.1712 -7.0155 -7.0153 -4.9474 -4.9470 0.6241 0.6429 0.9942 0.9976 1.3589 1.4369 1.8039 1.8633 3.0661 3.0703 3.8825 3.9094 4.1102 4.1132 4.2167 4.2646 4.3305 4.3370 5.1150 5.1263 5.2846 5.2937 7.2295 7.2416 9.3019 9.3031 9.7635 9.7905 10.2655 10.2888 k = 0.6102-0.6949-0.4258 ( 3330 PWs) bands (ev): -8.1728 -8.1725 -7.0126 -7.0124 -4.9517 -4.9513 0.6115 0.6324 0.9940 0.9975 1.3547 1.4366 1.8456 1.9074 3.0643 3.0692 3.8672 3.8962 4.1126 4.1205 4.2147 4.2687 4.3373 4.3410 5.1245 5.1380 5.2769 5.2878 7.1843 7.1980 9.2768 9.2781 9.7265 9.7594 10.2608 10.2823 k = 0.6286-0.6860-0.4204 ( 3331 PWs) bands (ev): -8.1744 -8.1740 -7.0093 -7.0090 -4.9566 -4.9562 0.5969 0.6193 0.9941 0.9973 1.3565 1.4405 1.8894 1.9527 3.0624 3.0680 3.8497 3.8799 4.1148 4.1279 4.2150 4.2728 4.3450 4.3460 5.1354 5.1513 5.2683 5.2810 7.1343 7.1494 9.2482 9.2496 9.6824 9.7207 10.2551 10.2733 k = 0.6469-0.6771-0.4149 ( 3329 PWs) bands (ev): -8.1762 -8.1758 -7.0055 -7.0053 -4.9621 -4.9615 0.5803 0.6035 0.9944 0.9972 1.3645 1.4491 1.9343 1.9984 3.0603 3.0665 3.8299 3.8606 4.1169 4.1342 4.2190 4.2770 4.3491 4.3566 5.1477 5.1660 5.2587 5.2734 7.0810 7.0971 9.2165 9.2180 9.6310 9.6738 10.2501 10.2641 k = 0.6653-0.6681-0.4094 ( 3330 PWs) bands (ev): -8.1782 -8.1778 -7.0014 -7.0011 -4.9679 -4.9673 0.5622 0.5855 0.9948 0.9971 1.3785 1.4627 1.9792 2.0439 3.0580 3.0648 3.8079 3.8387 4.1188 4.1384 4.2273 4.2814 4.3534 4.3692 5.1607 5.1818 5.2482 5.2654 7.0253 7.0422 9.1823 9.1838 9.5725 9.6183 10.2474 10.2572 k = 0.6837-0.6592-0.4040 ( 3332 PWs) bands (ev): -8.1805 -8.1800 -6.9968 -6.9965 -4.9741 -4.9735 0.5427 0.5656 0.9954 0.9972 1.3981 1.4813 2.0235 2.0886 3.0556 3.0630 3.7836 3.8143 4.1206 4.1402 4.2400 4.2858 4.3578 4.3838 5.1737 5.1986 5.2372 5.2576 6.9685 6.9859 9.1460 9.1475 9.5077 9.5551 10.2480 10.2543 k = 0.7020-0.6503-0.3985 ( 3327 PWs) bands (ev): -8.1830 -8.1825 -6.9919 -6.9917 -4.9805 -4.9798 0.5224 0.5446 0.9960 0.9972 1.4227 1.5045 2.0666 2.1321 3.0532 3.0610 3.7571 3.7877 4.1223 4.1402 4.2563 4.2904 4.3628 4.4003 5.1851 5.2149 5.2270 5.2516 6.9117 6.9292 9.1081 9.1096 9.4379 9.4857 10.2526 10.2561 k = 0.7204-0.6414-0.3930 ( 3327 PWs) bands (ev): -8.1858 -8.1852 -6.9868 -6.9865 -4.9870 -4.9862 0.5016 0.5228 0.9966 0.9973 1.4517 1.5318 2.1081 2.1738 3.0507 3.0589 3.7287 3.7590 4.1240 4.1388 4.2749 4.2950 4.3686 4.4186 5.1917 5.2114 5.2366 5.2503 6.8557 6.8733 9.0693 9.0706 9.3648 9.4119 10.2611 10.2625 k = 0.7388-0.6325-0.3876 ( 3325 PWs) bands (ev): -8.1888 -8.1882 -6.9814 -6.9811 -4.9935 -4.9926 0.4807 0.5007 0.9973 0.9975 1.4843 1.5626 2.1474 2.2133 3.0481 3.0567 3.6985 3.7286 4.1257 4.1368 4.2941 4.2997 4.3761 4.4386 5.1907 5.1992 5.2551 5.2567 6.8016 6.8189 9.0299 9.0311 9.2903 9.3359 10.2731 10.2732 k = 0.7571-0.6235-0.3821 ( 3325 PWs) bands (ev): -8.1920 -8.1914 -6.9758 -6.9756 -4.9998 -4.9988 0.4601 0.4789 0.9977 0.9979 1.5199 1.5964 2.1843 2.2503 3.0455 3.0545 3.6671 3.6969 4.1273 4.1344 4.3043 4.3121 4.3867 4.4601 5.1834 5.1863 5.2691 5.2741 6.7501 6.7668 8.9906 8.9915 9.2159 9.2594 10.2873 10.2881 k = 0.7755-0.6146-0.3766 ( 3332 PWs) bands (ev): -8.1954 -8.1948 -6.9700 -6.9699 -5.0059 -5.0048 0.4401 0.4577 0.9980 0.9985 1.5575 1.6322 2.2184 2.2844 3.0429 3.0521 3.6348 3.6644 4.1289 4.1319 4.3090 4.3267 4.4017 4.4827 5.1728 5.1732 5.2846 5.2932 6.7019 6.7180 8.9518 8.9523 9.1433 9.1843 10.3040 10.3053 k = 0.7939-0.6057-0.3712 ( 3334 PWs) bands (ev): -8.1990 -8.1984 -6.9642 -6.9641 -5.0116 -5.0104 0.4210 0.4375 0.9984 0.9992 1.5964 1.6693 2.2496 2.3154 3.0404 3.0498 3.6022 3.6316 4.1294 4.1304 4.3136 4.3371 4.4215 4.5059 5.1601 5.1604 5.3013 5.3119 6.6577 6.6729 8.9140 8.9140 9.0739 9.1119 10.3224 10.3240 k = 0.8122-0.5968-0.3657 ( 3331 PWs) bands (ev): -8.2029 -8.2023 -6.9583 -6.9583 -5.0169 -5.0156 0.4032 0.4184 0.9988 0.9998 1.6356 1.7067 2.2777 2.3430 3.0379 3.0475 3.5699 3.5992 4.1271 4.1320 4.3183 4.3440 4.4451 4.5295 5.1469 5.1470 5.3183 5.3301 6.6182 6.6324 8.8768 8.8775 9.0089 9.0437 10.3418 10.3436 Writing output data file CuAsSe2.save init_run : 3.35s CPU 11.35s WALL ( 1 calls) electrons : 364.56s CPU 372.14s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.37s CPU 1.58s WALL ( 1 calls) Called by electrons: c_bands : 364.54s CPU 371.80s WALL ( 1 calls) v_of_rho : 0.17s CPU 1.01s WALL ( 1 calls) v_h : 0.04s CPU 0.04s WALL ( 1 calls) v_xc : 0.12s CPU 0.63s WALL ( 1 calls) newd : 0.26s CPU 0.49s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.11s WALL ( 305 calls) cegterg : 331.95s CPU 335.54s WALL ( 536 calls) Called by sum_band: Called by *egterg: h_psi : 243.74s CPU 249.61s WALL ( 8088 calls) s_psi : 5.18s CPU 5.55s WALL ( 8088 calls) g_psi : 0.27s CPU 0.31s WALL ( 7247 calls) cdiaghg : 66.68s CPU 65.44s WALL ( 7552 calls) cegterg:over : 18.48s CPU 16.69s WALL ( 7247 calls) cegterg:upda : 2.30s CPU 4.11s WALL ( 7247 calls) cegterg:last : 2.41s CPU 2.99s WALL ( 1451 calls) Called by h_psi: h_psi:vloc : 230.71s CPU 235.95s WALL ( 8088 calls) h_psi:vnl : 12.91s CPU 13.27s WALL ( 8088 calls) add_vuspsi : 2.49s CPU 4.67s WALL ( 8088 calls) General routines calbec : 10.39s CPU 8.49s WALL ( 8088 calls) fft : 0.58s CPU 1.54s WALL ( 19 calls) ffts : 0.01s CPU 0.06s WALL ( 4 calls) fftw : 216.28s CPU 219.51s WALL ( 657012 calls) interpolate : 0.03s CPU 0.10s WALL ( 4 calls) davcio : 0.05s CPU 2.06s WALL ( 610 calls) Parallel routines fft_scatter : 104.32s CPU 104.50s WALL ( 657035 calls) PWSCF : 6m39.63s CPU 7m50.40s WALL This run was terminated on: 22:32:27 8Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=