Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:11:53 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./TePt.save/ file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 91 34 10 2583 593 96 Max 92 35 11 2585 611 99 Sum 3297 1259 369 93023 21699 3489 bravais-lattice index = 14 lattice parameter (alat) = 13.3076 a.u. unit-cell volume = 611.2931 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 433.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.307579 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.841650 celldm(5)= 0.841650 celldm(6)= 0.841650 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.841650 0.540023 0.000000 ) a(3) = ( 0.841650 0.246795 0.480330 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.558544 -0.951447 ) b(2) = ( 0.000000 1.851772 -0.951447 ) b(3) = ( 0.000000 0.000000 2.081901 ) PseudoPot. # 1 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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 Te 6.00 127.60000 Te( 1.00) Pt 10.00 195.08400 Pt( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 309 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032362 k( 2) = ( 0.0106383 -0.0165803 -0.0101218), wk = 0.0032362 k( 3) = ( 0.0212766 -0.0331605 -0.0202436), wk = 0.0032362 k( 4) = ( 0.0319149 -0.0497408 -0.0303653), wk = 0.0032362 k( 5) = ( 0.0425532 -0.0663210 -0.0404871), wk = 0.0032362 k( 6) = ( 0.0531915 -0.0829013 -0.0506089), wk = 0.0032362 k( 7) = ( 0.0638298 -0.0994816 -0.0607307), wk = 0.0032362 k( 8) = ( 0.0744681 -0.1160618 -0.0708524), wk = 0.0032362 k( 9) = ( 0.0851064 -0.1326421 -0.0809742), wk = 0.0032362 k( 10) = ( 0.0957447 -0.1492223 -0.0910960), wk = 0.0032362 k( 11) = ( 0.1063830 -0.1658026 -0.1012178), wk = 0.0032362 k( 12) = ( 0.1170213 -0.1823829 -0.1113395), wk = 0.0032362 k( 13) = ( 0.1276596 -0.1989631 -0.1214613), wk = 0.0032362 k( 14) = ( 0.1382979 -0.2155434 -0.1315831), wk = 0.0032362 k( 15) = ( 0.1489362 -0.2321236 -0.1417049), wk = 0.0032362 k( 16) = ( 0.1595745 -0.2487039 -0.1518266), wk = 0.0032362 k( 17) = ( 0.1702128 -0.2652842 -0.1619484), wk = 0.0032362 k( 18) = ( 0.1808511 -0.2818644 -0.1720702), wk = 0.0032362 k( 19) = ( 0.1914894 -0.2984447 -0.1821920), wk = 0.0032362 k( 20) = ( 0.2021277 -0.3150249 -0.1923137), wk = 0.0032362 k( 21) = ( 0.2127660 -0.3316052 -0.2024355), wk = 0.0032362 k( 22) = ( 0.2234043 -0.3481855 -0.2125573), wk = 0.0032362 k( 23) = ( 0.2340425 -0.3647657 -0.2226791), wk = 0.0032362 k( 24) = ( 0.2446809 -0.3813460 -0.2328008), wk = 0.0032362 k( 25) = ( 0.2553191 -0.3979262 -0.2429226), wk = 0.0032362 k( 26) = ( 0.2659574 -0.4145065 -0.2530444), wk = 0.0032362 k( 27) = ( 0.2765957 -0.4310867 -0.2631662), wk = 0.0032362 k( 28) = ( 0.2872340 -0.4476670 -0.2732879), wk = 0.0032362 k( 29) = ( 0.2978723 -0.4642473 -0.2834097), wk = 0.0032362 k( 30) = ( 0.3085106 -0.4808275 -0.2935315), wk = 0.0032362 k( 31) = ( 0.3191489 -0.4974078 -0.3036533), wk = 0.0032362 k( 32) = ( 0.3297872 -0.5139880 -0.3137750), wk = 0.0032362 k( 33) = ( 0.3404255 -0.5305683 -0.3238968), wk = 0.0032362 k( 34) = ( 0.3510638 -0.5471486 -0.3340186), wk = 0.0032362 k( 35) = ( 0.3617021 -0.5637288 -0.3441404), wk = 0.0032362 k( 36) = ( 0.3723404 -0.5803091 -0.3542621), wk = 0.0032362 k( 37) = ( 0.3829787 -0.5968893 -0.3643839), wk = 0.0032362 k( 38) = ( 0.3936170 -0.6134696 -0.3745057), wk = 0.0032362 k( 39) = ( 0.4042553 -0.6300499 -0.3846275), wk = 0.0032362 k( 40) = ( 0.4148936 -0.6466301 -0.3947492), wk = 0.0032362 k( 41) = ( 0.4255319 -0.6632104 -0.4048710), wk = 0.0032362 k( 42) = ( 0.4361702 -0.6797906 -0.4149928), wk = 0.0032362 k( 43) = ( 0.4468085 -0.6963709 -0.4251146), wk = 0.0032362 k( 44) = ( 0.4574468 -0.7129512 -0.4352363), wk = 0.0032362 k( 45) = ( 0.4680851 -0.7295314 -0.4453581), wk = 0.0032362 k( 46) = ( 0.4787234 -0.7461117 -0.4554799), wk = 0.0032362 k( 47) = ( 0.4893617 -0.7626919 -0.4656017), wk = 0.0032362 k( 48) = ( 0.5000000 -0.7792722 -0.4757234), wk = 0.0032362 k( 49) = ( 0.5000000 -0.7792722 -0.4757234), wk = 0.0032362 k( 50) = ( 0.5000000 -0.7677704 -0.4945643), wk = 0.0032362 k( 51) = ( 0.5000000 -0.7562685 -0.5134052), wk = 0.0032362 k( 52) = ( 0.5000000 -0.7447667 -0.5322461), wk = 0.0032362 k( 53) = ( 0.5000000 -0.7332649 -0.5510871), wk = 0.0032362 k( 54) = ( 0.5000000 -0.7217630 -0.5699279), wk = 0.0032362 k( 55) = ( 0.5000000 -0.7102612 -0.5887688), wk = 0.0032362 k( 56) = ( 0.5000000 -0.6987594 -0.6076098), wk = 0.0032362 k( 57) = ( 0.5000000 -0.6872575 -0.6264506), wk = 0.0032362 k( 58) = ( 0.5000000 -0.6757557 -0.6452916), wk = 0.0032362 k( 59) = ( 0.5000000 -0.6642539 -0.6641325), wk = 0.0032362 k( 60) = ( 0.5000000 -0.6527520 -0.6829733), wk = 0.0032362 k( 61) = ( 0.5000000 -0.6412502 -0.7018143), wk = 0.0032362 k( 62) = ( 0.5000000 -0.6297484 -0.7206552), wk = 0.0032362 k( 63) = ( 0.5000000 -0.6182465 -0.7394961), wk = 0.0032362 k( 64) = ( 0.5000000 -0.6067447 -0.7583370), wk = 0.0032362 k( 65) = ( 0.5000000 -0.5952429 -0.7771779), wk = 0.0032362 k( 66) = ( 0.5000000 -0.5837410 -0.7960188), wk = 0.0032362 k( 67) = ( 0.5000000 -0.5722392 -0.8148597), wk = 0.0032362 k( 68) = ( 0.5000000 -0.5607374 -0.8337006), wk = 0.0032362 k( 69) = ( 0.5000000 -0.5492355 -0.8525415), wk = 0.0032362 k( 70) = ( 0.5000000 -0.5377337 -0.8713824), wk = 0.0032362 k( 71) = ( 0.5000000 -0.5262319 -0.8902233), wk = 0.0032362 k( 72) = ( 0.5000000 -0.5147300 -0.9090642), wk = 0.0032362 k( 73) = ( 0.5000000 -0.5032282 -0.9279051), wk = 0.0032362 k( 74) = ( 0.5000000 -0.4917264 -0.9467460), wk = 0.0032362 k( 75) = ( 0.5000000 -0.4802245 -0.9655869), wk = 0.0032362 k( 76) = ( 0.5000000 -0.4687227 -0.9844278), wk = 0.0032362 k( 77) = ( 0.5000000 -0.4572209 -1.0032687), wk = 0.0032362 k( 78) = ( 0.5000000 -0.4457190 -1.0221096), wk = 0.0032362 k( 79) = ( 0.5000000 -0.4342172 -1.0409505), wk = 0.0032362 k( 80) = ( 0.8136623 -0.3422427 -0.8619432), wk = 0.0032362 k( 81) = ( 0.8073891 -0.3324655 -0.8429143), wk = 0.0032362 k( 82) = ( 0.8011158 -0.3226884 -0.8238854), wk = 0.0032362 k( 83) = ( 0.7948426 -0.3129113 -0.8048564), wk = 0.0032362 k( 84) = ( 0.7885693 -0.3031341 -0.7858275), wk = 0.0032362 k( 85) = ( 0.7822961 -0.2933570 -0.7667985), wk = 0.0032362 k( 86) = ( 0.7760228 -0.2835799 -0.7477696), wk = 0.0032362 k( 87) = ( 0.7697496 -0.2738027 -0.7287407), wk = 0.0032362 k( 88) = ( 0.7634763 -0.2640256 -0.7097117), wk = 0.0032362 k( 89) = ( 0.7572031 -0.2542485 -0.6906828), wk = 0.0032362 k( 90) = ( 0.7509298 -0.2444713 -0.6716539), wk = 0.0032362 k( 91) = ( 0.7446566 -0.2346942 -0.6526249), wk = 0.0032362 k( 92) = ( 0.7383833 -0.2249171 -0.6335960), wk = 0.0032362 k( 93) = ( 0.7321101 -0.2151399 -0.6145670), wk = 0.0032362 k( 94) = ( 0.7258369 -0.2053628 -0.5955381), wk = 0.0032362 k( 95) = ( 0.7195636 -0.1955857 -0.5765092), wk = 0.0032362 k( 96) = ( 0.7132904 -0.1858085 -0.5574802), wk = 0.0032362 k( 97) = ( 0.7070171 -0.1760314 -0.5384513), wk = 0.0032362 k( 98) = ( 0.7007439 -0.1662543 -0.5194224), wk = 0.0032362 k( 99) = ( 0.6944706 -0.1564772 -0.5003934), wk = 0.0032362 k( 100) = ( 0.6881974 -0.1467000 -0.4813645), wk = 0.0032362 k( 101) = ( 0.6819241 -0.1369229 -0.4623355), wk = 0.0032362 k( 102) = ( 0.6756509 -0.1271458 -0.4433066), wk = 0.0032362 k( 103) = ( 0.6693776 -0.1173686 -0.4242777), wk = 0.0032362 k( 104) = ( 0.6631044 -0.1075915 -0.4052488), wk = 0.0032362 k( 105) = ( 0.6568312 -0.0978144 -0.3862198), wk = 0.0032362 k( 106) = ( 0.6505579 -0.0880372 -0.3671909), wk = 0.0032362 k( 107) = ( 0.6442847 -0.0782601 -0.3481619), wk = 0.0032362 k( 108) = ( 0.6380114 -0.0684830 -0.3291330), wk = 0.0032362 k( 109) = ( 0.6317382 -0.0587058 -0.3101041), wk = 0.0032362 k( 110) = ( 0.6254649 -0.0489287 -0.2910751), wk = 0.0032362 k( 111) = ( 0.6191917 -0.0391516 -0.2720462), wk = 0.0032362 k( 112) = ( 0.6129184 -0.0293744 -0.2530172), wk = 0.0032362 k( 113) = ( 0.6066452 -0.0195973 -0.2339883), wk = 0.0032362 k( 114) = ( 0.6003719 -0.0098202 -0.2149594), wk = 0.0032362 k( 115) = ( 0.5940987 -0.0000430 -0.1959304), wk = 0.0032362 k( 116) = ( 0.5878254 0.0097341 -0.1769015), wk = 0.0032362 k( 117) = ( 0.5815522 0.0195112 -0.1578726), wk = 0.0032362 k( 118) = ( 0.5752789 0.0292884 -0.1388436), wk = 0.0032362 k( 119) = ( 0.5690057 0.0390655 -0.1198147), wk = 0.0032362 k( 120) = ( 0.5627325 0.0488426 -0.1007857), wk = 0.0032362 k( 121) = ( 0.5564592 0.0586198 -0.0817568), wk = 0.0032362 k( 122) = ( 0.5501860 0.0683969 -0.0627279), wk = 0.0032362 k( 123) = ( 0.5439127 0.0781740 -0.0436989), wk = 0.0032362 k( 124) = ( 0.5376395 0.0879511 -0.0246700), wk = 0.0032362 k( 125) = ( 0.5313662 0.0977283 -0.0056411), wk = 0.0032362 k( 126) = ( 0.5250930 0.1075054 0.0133879), wk = 0.0032362 k( 127) = ( 0.5188197 0.1172825 0.0324168), wk = 0.0032362 k( 128) = ( 0.5125465 0.1270597 0.0514458), wk = 0.0032362 k( 129) = ( 0.5062733 0.1368368 0.0704747), wk = 0.0032362 k( 130) = ( 0.5000000 0.1466140 0.0895036), wk = 0.0032362 k( 131) = ( 0.5000000 0.1466140 0.0895036), wk = 0.0032362 k( 132) = ( 0.4791667 0.1405050 0.0857743), wk = 0.0032362 k( 133) = ( 0.4583333 0.1343961 0.0820450), wk = 0.0032362 k( 134) = ( 0.4375000 0.1282872 0.0783157), wk = 0.0032362 k( 135) = ( 0.4166667 0.1221783 0.0745864), wk = 0.0032362 k( 136) = ( 0.3958333 0.1160694 0.0708570), wk = 0.0032362 k( 137) = ( 0.3750000 0.1099605 0.0671277), wk = 0.0032362 k( 138) = ( 0.3541667 0.1038515 0.0633984), wk = 0.0032362 k( 139) = ( 0.3333333 0.0977426 0.0596691), wk = 0.0032362 k( 140) = ( 0.3125000 0.0916337 0.0559398), wk = 0.0032362 k( 141) = ( 0.2916667 0.0855248 0.0522105), wk = 0.0032362 k( 142) = ( 0.2708333 0.0794159 0.0484811), wk = 0.0032362 k( 143) = ( 0.2500000 0.0733070 0.0447518), wk = 0.0032362 k( 144) = ( 0.2291667 0.0671981 0.0410225), wk = 0.0032362 k( 145) = ( 0.2083333 0.0610891 0.0372932), wk = 0.0032362 k( 146) = ( 0.1875000 0.0549802 0.0335639), wk = 0.0032362 k( 147) = ( 0.1666667 0.0488713 0.0298345), wk = 0.0032362 k( 148) = ( 0.1458333 0.0427624 0.0261052), wk = 0.0032362 k( 149) = ( 0.1250000 0.0366535 0.0223759), wk = 0.0032362 k( 150) = ( 0.1041667 0.0305446 0.0186466), wk = 0.0032362 k( 151) = ( 0.0833333 0.0244357 0.0149173), wk = 0.0032362 k( 152) = ( 0.0625000 0.0183267 0.0111880), wk = 0.0032362 k( 153) = ( 0.0416667 0.0122178 0.0074586), wk = 0.0032362 k( 154) = ( 0.0208333 0.0061089 0.0037293), wk = 0.0032362 k( 155) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032362 k( 156) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032362 k( 157) = ( 0.0062394 -0.0097244 -0.0189264), wk = 0.0032362 k( 158) = ( 0.0124789 -0.0194489 -0.0378528), wk = 0.0032362 k( 159) = ( 0.0187183 -0.0291733 -0.0567791), wk = 0.0032362 k( 160) = ( 0.0249577 -0.0388977 -0.0757055), wk = 0.0032362 k( 161) = ( 0.0311972 -0.0486222 -0.0946319), wk = 0.0032362 k( 162) = ( 0.0374366 -0.0583466 -0.1135582), wk = 0.0032362 k( 163) = ( 0.0436760 -0.0680710 -0.1324846), wk = 0.0032362 k( 164) = ( 0.0499155 -0.0777955 -0.1514110), wk = 0.0032362 k( 165) = ( 0.0561549 -0.0875199 -0.1703373), wk = 0.0032362 k( 166) = ( 0.0623943 -0.0972443 -0.1892637), wk = 0.0032362 k( 167) = ( 0.0686338 -0.1069688 -0.2081901), wk = 0.0032362 k( 168) = ( 0.0748732 -0.1166932 -0.2271165), wk = 0.0032362 k( 169) = ( 0.0811126 -0.1264177 -0.2460429), wk = 0.0032362 k( 170) = ( 0.0873521 -0.1361421 -0.2649692), wk = 0.0032362 k( 171) = ( 0.0935915 -0.1458665 -0.2838956), wk = 0.0032362 k( 172) = ( 0.0998309 -0.1555910 -0.3028220), wk = 0.0032362 k( 173) = ( 0.1060704 -0.1653154 -0.3217483), wk = 0.0032362 k( 174) = ( 0.1123098 -0.1750398 -0.3406747), wk = 0.0032362 k( 175) = ( 0.1185492 -0.1847643 -0.3596011), wk = 0.0032362 k( 176) = ( 0.1247887 -0.1944887 -0.3785274), wk = 0.0032362 k( 177) = ( 0.1310281 -0.2042131 -0.3974538), wk = 0.0032362 k( 178) = ( 0.1372675 -0.2139376 -0.4163802), wk = 0.0032362 k( 179) = ( 0.1435070 -0.2236620 -0.4353066), wk = 0.0032362 k( 180) = ( 0.1497464 -0.2333864 -0.4542330), wk = 0.0032362 k( 181) = ( 0.1559858 -0.2431109 -0.4731593), wk = 0.0032362 k( 182) = ( 0.1622253 -0.2528353 -0.4920857), wk = 0.0032362 k( 183) = ( 0.1684647 -0.2625597 -0.5110121), wk = 0.0032362 k( 184) = ( 0.1747041 -0.2722842 -0.5299384), wk = 0.0032362 k( 185) = ( 0.1809436 -0.2820086 -0.5488648), wk = 0.0032362 k( 186) = ( 0.1871830 -0.2917330 -0.5677912), wk = 0.0032362 k( 187) = ( 0.1934224 -0.3014575 -0.5867175), wk = 0.0032362 k( 188) = ( 0.1996619 -0.3111819 -0.6056439), wk = 0.0032362 k( 189) = ( 0.2059013 -0.3209063 -0.6245703), wk = 0.0032362 k( 190) = ( 0.2121407 -0.3306308 -0.6434967), wk = 0.0032362 k( 191) = ( 0.2183802 -0.3403552 -0.6624231), wk = 0.0032362 k( 192) = ( 0.2246196 -0.3500796 -0.6813494), wk = 0.0032362 k( 193) = ( 0.2308590 -0.3598041 -0.7002758), wk = 0.0032362 k( 194) = ( 0.2370985 -0.3695285 -0.7192022), wk = 0.0032362 k( 195) = ( 0.2433379 -0.3792529 -0.7381285), wk = 0.0032362 k( 196) = ( 0.2495774 -0.3889774 -0.7570549), wk = 0.0032362 k( 197) = ( 0.2558168 -0.3987018 -0.7759813), wk = 0.0032362 k( 198) = ( 0.2620562 -0.4084262 -0.7949076), wk = 0.0032362 k( 199) = ( 0.2682956 -0.4181507 -0.8138340), wk = 0.0032362 k( 200) = ( 0.2745351 -0.4278751 -0.8327604), wk = 0.0032362 k( 201) = ( 0.2807745 -0.4375995 -0.8516868), wk = 0.0032362 k( 202) = ( 0.2870140 -0.4473240 -0.8706132), wk = 0.0032362 k( 203) = ( 0.2932534 -0.4570484 -0.8895395), wk = 0.0032362 k( 204) = ( 0.2994928 -0.4667728 -0.9084659), wk = 0.0032362 k( 205) = ( 0.3057322 -0.4764973 -0.9273923), wk = 0.0032362 k( 206) = ( 0.3119717 -0.4862217 -0.9463186), wk = 0.0032362 k( 207) = ( 0.3182111 -0.4959462 -0.9652450), wk = 0.0032362 k( 208) = ( 0.3244506 -0.5056706 -0.9841714), wk = 0.0032362 k( 209) = ( 0.3306900 -0.5153950 -1.0030977), wk = 0.0032362 k( 210) = ( 0.3369294 -0.5251195 -1.0220241), wk = 0.0032362 k( 211) = ( 0.3431689 -0.5348439 -1.0409505), wk = 0.0032362 k( 212) = ( 0.6568312 -0.3882299 -0.9514469), wk = 0.0032362 k( 213) = ( 0.6505579 -0.3668362 -0.9514469), wk = 0.0032362 k( 214) = ( 0.6442847 -0.3454424 -0.9514469), wk = 0.0032362 k( 215) = ( 0.6380114 -0.3240487 -0.9514469), wk = 0.0032362 k( 216) = ( 0.6317382 -0.3026549 -0.9514469), wk = 0.0032362 k( 217) = ( 0.6254649 -0.2812612 -0.9514469), wk = 0.0032362 k( 218) = ( 0.6191917 -0.2598674 -0.9514469), wk = 0.0032362 k( 219) = ( 0.6129184 -0.2384737 -0.9514469), wk = 0.0032362 k( 220) = ( 0.6066452 -0.2170799 -0.9514469), wk = 0.0032362 k( 221) = ( 0.6003719 -0.1956862 -0.9514469), wk = 0.0032362 k( 222) = ( 0.5940987 -0.1742924 -0.9514469), wk = 0.0032362 k( 223) = ( 0.5878254 -0.1528986 -0.9514469), wk = 0.0032362 k( 224) = ( 0.5815522 -0.1315049 -0.9514469), wk = 0.0032362 k( 225) = ( 0.5752789 -0.1101111 -0.9514469), wk = 0.0032362 k( 226) = ( 0.5690057 -0.0887174 -0.9514469), wk = 0.0032362 k( 227) = ( 0.5627325 -0.0673236 -0.9514469), wk = 0.0032362 k( 228) = ( 0.5564592 -0.0459298 -0.9514469), wk = 0.0032362 k( 229) = ( 0.5501860 -0.0245361 -0.9514469), wk = 0.0032362 k( 230) = ( 0.5439127 -0.0031423 -0.9514469), wk = 0.0032362 k( 231) = ( 0.5376395 0.0182514 -0.9514469), wk = 0.0032362 k( 232) = ( 0.5313662 0.0396452 -0.9514469), wk = 0.0032362 k( 233) = ( 0.5250930 0.0610389 -0.9514469), wk = 0.0032362 k( 234) = ( 0.5188197 0.0824327 -0.9514469), wk = 0.0032362 k( 235) = ( 0.5125465 0.1038264 -0.9514469), wk = 0.0032362 k( 236) = ( 0.5062733 0.1252202 -0.9514469), wk = 0.0032362 k( 237) = ( 0.5000000 0.1466140 -0.9514469), wk = 0.0032362 k( 238) = ( 0.5000000 0.1466140 -0.9514469), wk = 0.0032362 k( 239) = ( 0.5174257 0.1517236 -0.9415020), wk = 0.0032362 k( 240) = ( 0.5348514 0.1568333 -0.9315572), wk = 0.0032362 k( 241) = ( 0.5522771 0.1619430 -0.9216123), wk = 0.0032362 k( 242) = ( 0.5697027 0.1670527 -0.9116675), wk = 0.0032362 k( 243) = ( 0.5871284 0.1721624 -0.9017226), wk = 0.0032362 k( 244) = ( 0.6045541 0.1772721 -0.8917778), wk = 0.0032362 k( 245) = ( 0.6219798 0.1823818 -0.8818329), wk = 0.0032362 k( 246) = ( 0.6394055 0.1874915 -0.8718881), wk = 0.0032362 k( 247) = ( 0.6568312 0.1926012 -0.8619432), wk = 0.0032362 k( 248) = ( 0.6568312 0.1926012 -0.8619432), wk = 0.0032362 k( 249) = ( 0.6532668 0.1915561 -0.8403194), wk = 0.0032362 k( 250) = ( 0.6497025 0.1905109 -0.8186956), wk = 0.0032362 k( 251) = ( 0.6461381 0.1894657 -0.7970719), wk = 0.0032362 k( 252) = ( 0.6425738 0.1884206 -0.7754481), wk = 0.0032362 k( 253) = ( 0.6390094 0.1873754 -0.7538243), wk = 0.0032362 k( 254) = ( 0.6354451 0.1863302 -0.7322005), wk = 0.0032362 k( 255) = ( 0.6318807 0.1852851 -0.7105767), wk = 0.0032362 k( 256) = ( 0.6283164 0.1842399 -0.6889529), wk = 0.0032362 k( 257) = ( 0.6247521 0.1831947 -0.6673291), wk = 0.0032362 k( 258) = ( 0.6211877 0.1821496 -0.6457053), wk = 0.0032362 k( 259) = ( 0.6176234 0.1811044 -0.6240815), wk = 0.0032362 k( 260) = ( 0.6140590 0.1800592 -0.6024577), wk = 0.0032362 k( 261) = ( 0.6104947 0.1790141 -0.5808339), wk = 0.0032362 k( 262) = ( 0.6069303 0.1779689 -0.5592101), wk = 0.0032362 k( 263) = ( 0.6033660 0.1769237 -0.5375864), wk = 0.0032362 k( 264) = ( 0.5998016 0.1758786 -0.5159626), wk = 0.0032362 k( 265) = ( 0.5962373 0.1748334 -0.4943388), wk = 0.0032362 k( 266) = ( 0.5926729 0.1737882 -0.4727150), wk = 0.0032362 k( 267) = ( 0.5891086 0.1727431 -0.4510912), wk = 0.0032362 k( 268) = ( 0.5855443 0.1716979 -0.4294674), wk = 0.0032362 k( 269) = ( 0.5819799 0.1706527 -0.4078436), wk = 0.0032362 k( 270) = ( 0.5784156 0.1696076 -0.3862198), wk = 0.0032362 k( 271) = ( 0.5748512 0.1685624 -0.3645960), wk = 0.0032362 k( 272) = ( 0.5712869 0.1675173 -0.3429722), wk = 0.0032362 k( 273) = ( 0.5677225 0.1664721 -0.3213484), wk = 0.0032362 k( 274) = ( 0.5641582 0.1654269 -0.2997246), wk = 0.0032362 k( 275) = ( 0.5605938 0.1643818 -0.2781008), wk = 0.0032362 k( 276) = ( 0.5570295 0.1633366 -0.2564771), wk = 0.0032362 k( 277) = ( 0.5534652 0.1622914 -0.2348532), wk = 0.0032362 k( 278) = ( 0.5499008 0.1612463 -0.2132295), wk = 0.0032362 k( 279) = ( 0.5463365 0.1602011 -0.1916057), wk = 0.0032362 k( 280) = ( 0.5427721 0.1591559 -0.1699819), wk = 0.0032362 k( 281) = ( 0.5392078 0.1581108 -0.1483581), wk = 0.0032362 k( 282) = ( 0.5356434 0.1570656 -0.1267343), wk = 0.0032362 k( 283) = ( 0.5320791 0.1560204 -0.1051105), wk = 0.0032362 k( 284) = ( 0.5285148 0.1549753 -0.0834867), wk = 0.0032362 k( 285) = ( 0.5249504 0.1539301 -0.0618629), wk = 0.0032362 k( 286) = ( 0.5213861 0.1528849 -0.0402391), wk = 0.0032362 k( 287) = ( 0.5178217 0.1518398 -0.0186153), wk = 0.0032362 k( 288) = ( 0.5142574 0.1507946 0.0030085), wk = 0.0032362 k( 289) = ( 0.5106930 0.1497494 0.0246323), wk = 0.0032362 k( 290) = ( 0.5071287 0.1487043 0.0462560), wk = 0.0032362 k( 291) = ( 0.5035643 0.1476591 0.0678798), wk = 0.0032362 k( 292) = ( 0.5000000 0.1466140 0.0895036), wk = 0.0032362 k( 293) = ( 0.5000000 -0.7792722 -0.4757234), wk = 0.0032362 k( 294) = ( 0.5196039 -0.7701088 -0.4701295), wk = 0.0032362 k( 295) = ( 0.5392078 -0.7609454 -0.4645355), wk = 0.0032362 k( 296) = ( 0.5588117 -0.7517821 -0.4589415), wk = 0.0032362 k( 297) = ( 0.5784156 -0.7426187 -0.4533475), wk = 0.0032362 k( 298) = ( 0.5980195 -0.7334553 -0.4477535), wk = 0.0032362 k( 299) = ( 0.6176234 -0.7242920 -0.4421596), wk = 0.0032362 k( 300) = ( 0.6372273 -0.7151286 -0.4365656), wk = 0.0032362 k( 301) = ( 0.6568312 -0.7059652 -0.4309716), wk = 0.0032362 k( 302) = ( 0.6764350 -0.6968018 -0.4253776), wk = 0.0032362 k( 303) = ( 0.6960389 -0.6876385 -0.4197837), wk = 0.0032362 k( 304) = ( 0.7156428 -0.6784751 -0.4141897), wk = 0.0032362 k( 305) = ( 0.7352467 -0.6693117 -0.4085957), wk = 0.0032362 k( 306) = ( 0.7548506 -0.6601484 -0.4030017), wk = 0.0032362 k( 307) = ( 0.7744545 -0.6509850 -0.3974078), wk = 0.0032362 k( 308) = ( 0.7940584 -0.6418216 -0.3918138), wk = 0.0032362 k( 309) = ( 0.8136623 -0.6326582 -0.3862198), wk = 0.0032362 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032362 k( 2) = ( 0.0106383 0.0000000 0.0000000), wk = 0.0032362 k( 3) = ( 0.0212766 0.0000000 0.0000000), wk = 0.0032362 k( 4) = ( 0.0319149 0.0000000 0.0000000), wk = 0.0032362 k( 5) = ( 0.0425532 0.0000000 0.0000000), wk = 0.0032362 k( 6) = ( 0.0531915 0.0000000 0.0000000), wk = 0.0032362 k( 7) = ( 0.0638298 0.0000000 0.0000000), wk = 0.0032362 k( 8) = ( 0.0744681 0.0000000 0.0000000), wk = 0.0032362 k( 9) = ( 0.0851064 0.0000000 0.0000000), wk = 0.0032362 k( 10) = ( 0.0957447 0.0000000 0.0000000), wk = 0.0032362 k( 11) = ( 0.1063830 0.0000000 0.0000000), wk = 0.0032362 k( 12) = ( 0.1170213 0.0000000 0.0000000), wk = 0.0032362 k( 13) = ( 0.1276596 0.0000000 0.0000000), wk = 0.0032362 k( 14) = ( 0.1382979 0.0000000 0.0000000), wk = 0.0032362 k( 15) = ( 0.1489362 0.0000000 0.0000000), wk = 0.0032362 k( 16) = ( 0.1595745 0.0000000 0.0000000), wk = 0.0032362 k( 17) = ( 0.1702128 0.0000000 0.0000000), wk = 0.0032362 k( 18) = ( 0.1808511 0.0000000 0.0000000), wk = 0.0032362 k( 19) = ( 0.1914894 0.0000000 0.0000000), wk = 0.0032362 k( 20) = ( 0.2021277 0.0000000 0.0000000), wk = 0.0032362 k( 21) = ( 0.2127660 0.0000000 0.0000000), wk = 0.0032362 k( 22) = ( 0.2234043 0.0000000 0.0000000), wk = 0.0032362 k( 23) = ( 0.2340425 0.0000000 0.0000000), wk = 0.0032362 k( 24) = ( 0.2446809 0.0000000 0.0000000), wk = 0.0032362 k( 25) = ( 0.2553191 0.0000000 0.0000000), wk = 0.0032362 k( 26) = ( 0.2659574 0.0000000 0.0000000), wk = 0.0032362 k( 27) = ( 0.2765957 0.0000000 0.0000000), wk = 0.0032362 k( 28) = ( 0.2872340 0.0000000 0.0000000), wk = 0.0032362 k( 29) = ( 0.2978723 0.0000000 0.0000000), wk = 0.0032362 k( 30) = ( 0.3085106 0.0000000 0.0000000), wk = 0.0032362 k( 31) = ( 0.3191489 0.0000000 0.0000000), wk = 0.0032362 k( 32) = ( 0.3297872 0.0000000 0.0000000), wk = 0.0032362 k( 33) = ( 0.3404255 0.0000000 0.0000000), wk = 0.0032362 k( 34) = ( 0.3510638 0.0000000 0.0000000), wk = 0.0032362 k( 35) = ( 0.3617021 0.0000000 0.0000000), wk = 0.0032362 k( 36) = ( 0.3723404 0.0000000 0.0000000), wk = 0.0032362 k( 37) = ( 0.3829787 0.0000000 0.0000000), wk = 0.0032362 k( 38) = ( 0.3936170 0.0000000 0.0000000), wk = 0.0032362 k( 39) = ( 0.4042553 0.0000000 0.0000000), wk = 0.0032362 k( 40) = ( 0.4148936 0.0000000 0.0000000), wk = 0.0032362 k( 41) = ( 0.4255319 0.0000000 0.0000000), wk = 0.0032362 k( 42) = ( 0.4361702 0.0000000 0.0000000), wk = 0.0032362 k( 43) = ( 0.4468085 0.0000000 0.0000000), wk = 0.0032362 k( 44) = ( 0.4574468 0.0000000 0.0000000), wk = 0.0032362 k( 45) = ( 0.4680851 0.0000000 0.0000000), wk = 0.0032362 k( 46) = ( 0.4787234 0.0000000 0.0000000), wk = 0.0032362 k( 47) = ( 0.4893617 0.0000000 0.0000000), wk = 0.0032362 k( 48) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0032362 k( 49) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0032362 k( 50) = ( 0.5000000 0.0062113 -0.0062113), wk = 0.0032362 k( 51) = ( 0.5000000 0.0124225 -0.0124225), wk = 0.0032362 k( 52) = ( 0.5000000 0.0186338 -0.0186338), wk = 0.0032362 k( 53) = ( 0.5000000 0.0248450 -0.0248450), wk = 0.0032362 k( 54) = ( 0.5000000 0.0310563 -0.0310563), wk = 0.0032362 k( 55) = ( 0.5000000 0.0372675 -0.0372675), wk = 0.0032362 k( 56) = ( 0.5000000 0.0434788 -0.0434788), wk = 0.0032362 k( 57) = ( 0.5000000 0.0496901 -0.0496900), wk = 0.0032362 k( 58) = ( 0.5000000 0.0559013 -0.0559013), wk = 0.0032362 k( 59) = ( 0.5000000 0.0621126 -0.0621126), wk = 0.0032362 k( 60) = ( 0.5000000 0.0683238 -0.0683238), wk = 0.0032362 k( 61) = ( 0.5000000 0.0745351 -0.0745351), wk = 0.0032362 k( 62) = ( 0.5000000 0.0807463 -0.0807463), wk = 0.0032362 k( 63) = ( 0.5000000 0.0869576 -0.0869576), wk = 0.0032362 k( 64) = ( 0.5000000 0.0931689 -0.0931688), wk = 0.0032362 k( 65) = ( 0.5000000 0.0993801 -0.0993801), wk = 0.0032362 k( 66) = ( 0.5000000 0.1055914 -0.1055914), wk = 0.0032362 k( 67) = ( 0.5000000 0.1118026 -0.1118026), wk = 0.0032362 k( 68) = ( 0.5000000 0.1180139 -0.1180139), wk = 0.0032362 k( 69) = ( 0.5000000 0.1242251 -0.1242251), wk = 0.0032362 k( 70) = ( 0.5000000 0.1304364 -0.1304364), wk = 0.0032362 k( 71) = ( 0.5000000 0.1366477 -0.1366476), wk = 0.0032362 k( 72) = ( 0.5000000 0.1428589 -0.1428589), wk = 0.0032362 k( 73) = ( 0.5000000 0.1490702 -0.1490702), wk = 0.0032362 k( 74) = ( 0.5000000 0.1552814 -0.1552814), wk = 0.0032362 k( 75) = ( 0.5000000 0.1614927 -0.1614927), wk = 0.0032362 k( 76) = ( 0.5000000 0.1677039 -0.1677039), wk = 0.0032362 k( 77) = ( 0.5000000 0.1739152 -0.1739152), wk = 0.0032362 k( 78) = ( 0.5000000 0.1801264 -0.1801264), wk = 0.0032362 k( 79) = ( 0.5000000 0.1863377 -0.1863377), wk = 0.0032362 k( 80) = ( 0.8136623 0.5000000 0.1863377), wk = 0.0032362 k( 81) = ( 0.8073891 0.5000000 0.1926110), wk = 0.0032362 k( 82) = ( 0.8011158 0.5000000 0.1988842), wk = 0.0032362 k( 83) = ( 0.7948426 0.5000000 0.2051574), wk = 0.0032362 k( 84) = ( 0.7885693 0.5000000 0.2114307), wk = 0.0032362 k( 85) = ( 0.7822961 0.5000000 0.2177039), wk = 0.0032362 k( 86) = ( 0.7760228 0.5000000 0.2239772), wk = 0.0032362 k( 87) = ( 0.7697496 0.5000000 0.2302504), wk = 0.0032362 k( 88) = ( 0.7634763 0.5000000 0.2365237), wk = 0.0032362 k( 89) = ( 0.7572031 0.5000000 0.2427969), wk = 0.0032362 k( 90) = ( 0.7509298 0.5000000 0.2490702), wk = 0.0032362 k( 91) = ( 0.7446566 0.5000000 0.2553434), wk = 0.0032362 k( 92) = ( 0.7383833 0.5000000 0.2616167), wk = 0.0032362 k( 93) = ( 0.7321101 0.5000000 0.2678899), wk = 0.0032362 k( 94) = ( 0.7258369 0.5000000 0.2741631), wk = 0.0032362 k( 95) = ( 0.7195636 0.5000000 0.2804364), wk = 0.0032362 k( 96) = ( 0.7132904 0.5000000 0.2867096), wk = 0.0032362 k( 97) = ( 0.7070171 0.5000000 0.2929829), wk = 0.0032362 k( 98) = ( 0.7007439 0.5000000 0.2992561), wk = 0.0032362 k( 99) = ( 0.6944706 0.5000000 0.3055294), wk = 0.0032362 k( 100) = ( 0.6881974 0.5000000 0.3118026), wk = 0.0032362 k( 101) = ( 0.6819241 0.5000000 0.3180759), wk = 0.0032362 k( 102) = ( 0.6756509 0.5000000 0.3243491), wk = 0.0032362 k( 103) = ( 0.6693776 0.5000000 0.3306224), wk = 0.0032362 k( 104) = ( 0.6631044 0.5000000 0.3368956), wk = 0.0032362 k( 105) = ( 0.6568312 0.5000000 0.3431689), wk = 0.0032362 k( 106) = ( 0.6505579 0.5000000 0.3494421), wk = 0.0032362 k( 107) = ( 0.6442847 0.5000000 0.3557153), wk = 0.0032362 k( 108) = ( 0.6380114 0.5000000 0.3619886), wk = 0.0032362 k( 109) = ( 0.6317382 0.5000000 0.3682618), wk = 0.0032362 k( 110) = ( 0.6254649 0.5000000 0.3745351), wk = 0.0032362 k( 111) = ( 0.6191917 0.5000000 0.3808083), wk = 0.0032362 k( 112) = ( 0.6129184 0.5000000 0.3870816), wk = 0.0032362 k( 113) = ( 0.6066452 0.5000000 0.3933548), wk = 0.0032362 k( 114) = ( 0.6003719 0.5000000 0.3996281), wk = 0.0032362 k( 115) = ( 0.5940987 0.5000000 0.4059013), wk = 0.0032362 k( 116) = ( 0.5878254 0.5000000 0.4121746), wk = 0.0032362 k( 117) = ( 0.5815522 0.5000000 0.4184478), wk = 0.0032362 k( 118) = ( 0.5752789 0.5000000 0.4247211), wk = 0.0032362 k( 119) = ( 0.5690057 0.5000000 0.4309943), wk = 0.0032362 k( 120) = ( 0.5627325 0.5000000 0.4372675), wk = 0.0032362 k( 121) = ( 0.5564592 0.5000000 0.4435408), wk = 0.0032362 k( 122) = ( 0.5501860 0.5000000 0.4498140), wk = 0.0032362 k( 123) = ( 0.5439127 0.5000000 0.4560873), wk = 0.0032362 k( 124) = ( 0.5376395 0.5000000 0.4623605), wk = 0.0032362 k( 125) = ( 0.5313662 0.5000000 0.4686338), wk = 0.0032362 k( 126) = ( 0.5250930 0.5000000 0.4749070), wk = 0.0032362 k( 127) = ( 0.5188197 0.5000000 0.4811803), wk = 0.0032362 k( 128) = ( 0.5125465 0.5000000 0.4874535), wk = 0.0032362 k( 129) = ( 0.5062733 0.5000000 0.4937267), wk = 0.0032362 k( 130) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032362 k( 131) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032362 k( 132) = ( 0.4791667 0.4791667 0.4791667), wk = 0.0032362 k( 133) = ( 0.4583333 0.4583333 0.4583333), wk = 0.0032362 k( 134) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0032362 k( 135) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0032362 k( 136) = ( 0.3958333 0.3958333 0.3958333), wk = 0.0032362 k( 137) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0032362 k( 138) = ( 0.3541667 0.3541667 0.3541667), wk = 0.0032362 k( 139) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0032362 k( 140) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0032362 k( 141) = ( 0.2916667 0.2916667 0.2916667), wk = 0.0032362 k( 142) = ( 0.2708333 0.2708333 0.2708333), wk = 0.0032362 k( 143) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0032362 k( 144) = ( 0.2291667 0.2291667 0.2291667), wk = 0.0032362 k( 145) = ( 0.2083333 0.2083333 0.2083333), wk = 0.0032362 k( 146) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0032362 k( 147) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0032362 k( 148) = ( 0.1458333 0.1458333 0.1458333), wk = 0.0032362 k( 149) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0032362 k( 150) = ( 0.1041667 0.1041667 0.1041667), wk = 0.0032362 k( 151) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0032362 k( 152) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0032362 k( 153) = ( 0.0416667 0.0416667 0.0416667), wk = 0.0032362 k( 154) = ( 0.0208333 0.0208333 0.0208333), wk = 0.0032362 k( 155) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032362 k( 156) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032362 k( 157) = ( 0.0062394 -0.0000000 -0.0062394), wk = 0.0032362 k( 158) = ( 0.0124789 0.0000000 -0.0124789), wk = 0.0032362 k( 159) = ( 0.0187183 0.0000000 -0.0187183), wk = 0.0032362 k( 160) = ( 0.0249577 0.0000000 -0.0249577), wk = 0.0032362 k( 161) = ( 0.0311972 0.0000000 -0.0311972), wk = 0.0032362 k( 162) = ( 0.0374366 0.0000000 -0.0374366), wk = 0.0032362 k( 163) = ( 0.0436760 0.0000000 -0.0436760), wk = 0.0032362 k( 164) = ( 0.0499155 0.0000000 -0.0499155), wk = 0.0032362 k( 165) = ( 0.0561549 0.0000000 -0.0561549), wk = 0.0032362 k( 166) = ( 0.0623943 0.0000000 -0.0623943), wk = 0.0032362 k( 167) = ( 0.0686338 0.0000000 -0.0686338), wk = 0.0032362 k( 168) = ( 0.0748732 0.0000000 -0.0748732), wk = 0.0032362 k( 169) = ( 0.0811126 0.0000000 -0.0811126), wk = 0.0032362 k( 170) = ( 0.0873521 0.0000000 -0.0873521), wk = 0.0032362 k( 171) = ( 0.0935915 0.0000000 -0.0935915), wk = 0.0032362 k( 172) = ( 0.0998309 0.0000000 -0.0998309), wk = 0.0032362 k( 173) = ( 0.1060704 0.0000000 -0.1060704), wk = 0.0032362 k( 174) = ( 0.1123098 0.0000000 -0.1123098), wk = 0.0032362 k( 175) = ( 0.1185492 0.0000000 -0.1185492), wk = 0.0032362 k( 176) = ( 0.1247887 0.0000000 -0.1247887), wk = 0.0032362 k( 177) = ( 0.1310281 0.0000000 -0.1310281), wk = 0.0032362 k( 178) = ( 0.1372675 0.0000000 -0.1372675), wk = 0.0032362 k( 179) = ( 0.1435070 0.0000000 -0.1435070), wk = 0.0032362 k( 180) = ( 0.1497464 0.0000000 -0.1497464), wk = 0.0032362 k( 181) = ( 0.1559858 0.0000000 -0.1559858), wk = 0.0032362 k( 182) = ( 0.1622253 0.0000000 -0.1622253), wk = 0.0032362 k( 183) = ( 0.1684647 0.0000000 -0.1684647), wk = 0.0032362 k( 184) = ( 0.1747041 0.0000000 -0.1747041), wk = 0.0032362 k( 185) = ( 0.1809436 0.0000000 -0.1809436), wk = 0.0032362 k( 186) = ( 0.1871830 0.0000000 -0.1871830), wk = 0.0032362 k( 187) = ( 0.1934224 0.0000000 -0.1934224), wk = 0.0032362 k( 188) = ( 0.1996619 0.0000000 -0.1996619), wk = 0.0032362 k( 189) = ( 0.2059013 0.0000000 -0.2059013), wk = 0.0032362 k( 190) = ( 0.2121407 0.0000000 -0.2121407), wk = 0.0032362 k( 191) = ( 0.2183802 0.0000000 -0.2183802), wk = 0.0032362 k( 192) = ( 0.2246196 0.0000000 -0.2246196), wk = 0.0032362 k( 193) = ( 0.2308590 0.0000000 -0.2308590), wk = 0.0032362 k( 194) = ( 0.2370985 0.0000000 -0.2370985), wk = 0.0032362 k( 195) = ( 0.2433379 0.0000000 -0.2433379), wk = 0.0032362 k( 196) = ( 0.2495774 0.0000000 -0.2495773), wk = 0.0032362 k( 197) = ( 0.2558168 0.0000000 -0.2558168), wk = 0.0032362 k( 198) = ( 0.2620562 0.0000000 -0.2620562), wk = 0.0032362 k( 199) = ( 0.2682956 0.0000000 -0.2682956), wk = 0.0032362 k( 200) = ( 0.2745351 0.0000000 -0.2745351), wk = 0.0032362 k( 201) = ( 0.2807745 0.0000000 -0.2807745), wk = 0.0032362 k( 202) = ( 0.2870140 0.0000000 -0.2870139), wk = 0.0032362 k( 203) = ( 0.2932534 0.0000000 -0.2932534), wk = 0.0032362 k( 204) = ( 0.2994928 0.0000000 -0.2994928), wk = 0.0032362 k( 205) = ( 0.3057322 0.0000000 -0.3057322), wk = 0.0032362 k( 206) = ( 0.3119717 0.0000000 -0.3119717), wk = 0.0032362 k( 207) = ( 0.3182111 0.0000000 -0.3182111), wk = 0.0032362 k( 208) = ( 0.3244506 0.0000000 -0.3244505), wk = 0.0032362 k( 209) = ( 0.3306900 0.0000000 -0.3306900), wk = 0.0032362 k( 210) = ( 0.3369294 0.0000000 -0.3369294), wk = 0.0032362 k( 211) = ( 0.3431689 0.0000000 -0.3431688), wk = 0.0032362 k( 212) = ( 0.6568312 0.3431689 0.0000000), wk = 0.0032362 k( 213) = ( 0.6505579 0.3494421 0.0000000), wk = 0.0032362 k( 214) = ( 0.6442847 0.3557153 0.0000000), wk = 0.0032362 k( 215) = ( 0.6380114 0.3619886 0.0000000), wk = 0.0032362 k( 216) = ( 0.6317382 0.3682618 0.0000000), wk = 0.0032362 k( 217) = ( 0.6254649 0.3745351 0.0000000), wk = 0.0032362 k( 218) = ( 0.6191917 0.3808083 0.0000000), wk = 0.0032362 k( 219) = ( 0.6129184 0.3870816 0.0000000), wk = 0.0032362 k( 220) = ( 0.6066452 0.3933548 0.0000000), wk = 0.0032362 k( 221) = ( 0.6003719 0.3996281 0.0000000), wk = 0.0032362 k( 222) = ( 0.5940987 0.4059013 0.0000000), wk = 0.0032362 k( 223) = ( 0.5878254 0.4121746 0.0000000), wk = 0.0032362 k( 224) = ( 0.5815522 0.4184478 0.0000000), wk = 0.0032362 k( 225) = ( 0.5752789 0.4247211 0.0000000), wk = 0.0032362 k( 226) = ( 0.5690057 0.4309943 0.0000000), wk = 0.0032362 k( 227) = ( 0.5627325 0.4372675 0.0000000), wk = 0.0032362 k( 228) = ( 0.5564592 0.4435408 0.0000000), wk = 0.0032362 k( 229) = ( 0.5501860 0.4498140 0.0000000), wk = 0.0032362 k( 230) = ( 0.5439127 0.4560873 0.0000000), wk = 0.0032362 k( 231) = ( 0.5376395 0.4623605 0.0000000), wk = 0.0032362 k( 232) = ( 0.5313662 0.4686338 0.0000000), wk = 0.0032362 k( 233) = ( 0.5250930 0.4749070 0.0000000), wk = 0.0032362 k( 234) = ( 0.5188197 0.4811803 0.0000000), wk = 0.0032362 k( 235) = ( 0.5125465 0.4874535 0.0000000), wk = 0.0032362 k( 236) = ( 0.5062733 0.4937268 0.0000000), wk = 0.0032362 k( 237) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0032362 k( 238) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0032362 k( 239) = ( 0.5174257 0.5174257 0.0207042), wk = 0.0032362 k( 240) = ( 0.5348514 0.5348514 0.0414084), wk = 0.0032362 k( 241) = ( 0.5522771 0.5522771 0.0621126), wk = 0.0032362 k( 242) = ( 0.5697027 0.5697027 0.0828168), wk = 0.0032362 k( 243) = ( 0.5871284 0.5871284 0.1035209), wk = 0.0032362 k( 244) = ( 0.6045541 0.6045541 0.1242251), wk = 0.0032362 k( 245) = ( 0.6219798 0.6219798 0.1449293), wk = 0.0032362 k( 246) = ( 0.6394055 0.6394055 0.1656335), wk = 0.0032362 k( 247) = ( 0.6568312 0.6568312 0.1863377), wk = 0.0032362 k( 248) = ( 0.6568312 0.6568312 0.1863377), wk = 0.0032362 k( 249) = ( 0.6532668 0.6532668 0.1934664), wk = 0.0032362 k( 250) = ( 0.6497025 0.6497025 0.2005951), wk = 0.0032362 k( 251) = ( 0.6461381 0.6461381 0.2077238), wk = 0.0032362 k( 252) = ( 0.6425738 0.6425738 0.2148524), wk = 0.0032362 k( 253) = ( 0.6390094 0.6390094 0.2219811), wk = 0.0032362 k( 254) = ( 0.6354451 0.6354451 0.2291098), wk = 0.0032362 k( 255) = ( 0.6318807 0.6318807 0.2362385), wk = 0.0032362 k( 256) = ( 0.6283164 0.6283164 0.2433672), wk = 0.0032362 k( 257) = ( 0.6247521 0.6247521 0.2504959), wk = 0.0032362 k( 258) = ( 0.6211877 0.6211877 0.2576246), wk = 0.0032362 k( 259) = ( 0.6176234 0.6176234 0.2647533), wk = 0.0032362 k( 260) = ( 0.6140590 0.6140590 0.2718820), wk = 0.0032362 k( 261) = ( 0.6104947 0.6104947 0.2790107), wk = 0.0032362 k( 262) = ( 0.6069303 0.6069303 0.2861393), wk = 0.0032362 k( 263) = ( 0.6033660 0.6033660 0.2932680), wk = 0.0032362 k( 264) = ( 0.5998016 0.5998016 0.3003967), wk = 0.0032362 k( 265) = ( 0.5962373 0.5962373 0.3075254), wk = 0.0032362 k( 266) = ( 0.5926729 0.5926730 0.3146541), wk = 0.0032362 k( 267) = ( 0.5891086 0.5891086 0.3217828), wk = 0.0032362 k( 268) = ( 0.5855443 0.5855443 0.3289115), wk = 0.0032362 k( 269) = ( 0.5819799 0.5819799 0.3360402), wk = 0.0032362 k( 270) = ( 0.5784156 0.5784156 0.3431689), wk = 0.0032362 k( 271) = ( 0.5748512 0.5748512 0.3502975), wk = 0.0032362 k( 272) = ( 0.5712869 0.5712869 0.3574262), wk = 0.0032362 k( 273) = ( 0.5677225 0.5677225 0.3645549), wk = 0.0032362 k( 274) = ( 0.5641582 0.5641582 0.3716836), wk = 0.0032362 k( 275) = ( 0.5605938 0.5605938 0.3788123), wk = 0.0032362 k( 276) = ( 0.5570295 0.5570295 0.3859410), wk = 0.0032362 k( 277) = ( 0.5534652 0.5534652 0.3930697), wk = 0.0032362 k( 278) = ( 0.5499008 0.5499008 0.4001984), wk = 0.0032362 k( 279) = ( 0.5463365 0.5463365 0.4073271), wk = 0.0032362 k( 280) = ( 0.5427721 0.5427721 0.4144557), wk = 0.0032362 k( 281) = ( 0.5392078 0.5392078 0.4215844), wk = 0.0032362 k( 282) = ( 0.5356434 0.5356434 0.4287131), wk = 0.0032362 k( 283) = ( 0.5320791 0.5320791 0.4358418), wk = 0.0032362 k( 284) = ( 0.5285148 0.5285148 0.4429705), wk = 0.0032362 k( 285) = ( 0.5249504 0.5249504 0.4500992), wk = 0.0032362 k( 286) = ( 0.5213861 0.5213861 0.4572279), wk = 0.0032362 k( 287) = ( 0.5178217 0.5178217 0.4643566), wk = 0.0032362 k( 288) = ( 0.5142574 0.5142574 0.4714853), wk = 0.0032362 k( 289) = ( 0.5106930 0.5106930 0.4786139), wk = 0.0032362 k( 290) = ( 0.5071287 0.5071287 0.4857426), wk = 0.0032362 k( 291) = ( 0.5035643 0.5035643 0.4928713), wk = 0.0032362 k( 292) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032362 k( 293) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0032362 k( 294) = ( 0.5196039 0.0214481 0.0214481), wk = 0.0032362 k( 295) = ( 0.5392078 0.0428961 0.0428961), wk = 0.0032362 k( 296) = ( 0.5588117 0.0643442 0.0643442), wk = 0.0032362 k( 297) = ( 0.5784156 0.0857922 0.0857922), wk = 0.0032362 k( 298) = ( 0.5980195 0.1072403 0.1072403), wk = 0.0032362 k( 299) = ( 0.6176234 0.1286883 0.1286883), wk = 0.0032362 k( 300) = ( 0.6372273 0.1501364 0.1501364), wk = 0.0032362 k( 301) = ( 0.6568312 0.1715844 0.1715844), wk = 0.0032362 k( 302) = ( 0.6764350 0.1930325 0.1930325), wk = 0.0032362 k( 303) = ( 0.6960389 0.2144805 0.2144805), wk = 0.0032362 k( 304) = ( 0.7156428 0.2359286 0.2359286), wk = 0.0032362 k( 305) = ( 0.7352467 0.2573766 0.2573766), wk = 0.0032362 k( 306) = ( 0.7548506 0.2788247 0.2788247), wk = 0.0032362 k( 307) = ( 0.7744545 0.3002727 0.3002727), wk = 0.0032362 k( 308) = ( 0.7940584 0.3217208 0.3217208), wk = 0.0032362 k( 309) = ( 0.8136623 0.3431689 0.3431689), wk = 0.0032362 Dense grid: 93023 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 21699 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 152, 40) NL pseudopotentials 0.16 Mb ( 76, 136) Each V/rho on FFT grid 0.37 Mb ( 24300) Each G-vector array 0.02 Mb ( 2584) G-vector shells 0.02 Mb ( 2097) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.37 Mb ( 152, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.17 Mb ( 136, 2, 40) The potential is recalculated from file : ./TePt.save/charge-density.dat Starting wfc are 52 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.3 secs Computing kpt #: 2 total cpu time spent up to now is 3.9 secs Computing kpt #: 3 total cpu time spent up to now is 4.5 secs Computing kpt #: 4 total cpu time spent up to now is 5.2 secs Computing kpt #: 5 total cpu time spent up to now is 5.8 secs Computing kpt #: 6 total cpu time spent up to now is 6.5 secs Computing kpt #: 7 total cpu time spent up to now is 7.1 secs Computing kpt #: 8 total cpu time spent up to now is 7.8 secs Computing kpt #: 9 total cpu time spent up to now is 8.5 secs Computing kpt #: 10 total cpu time spent up to now is 9.3 secs Computing kpt #: 11 total cpu time spent up to now is 10.1 secs Computing kpt #: 12 total cpu time spent up to now is 10.9 secs Computing kpt #: 13 total cpu time spent up to now is 11.7 secs Computing kpt #: 14 total cpu time spent up to now is 12.5 secs Computing kpt #: 15 total cpu time spent up to now is 13.3 secs Computing kpt #: 16 total cpu time spent up to now is 14.0 secs Computing kpt #: 17 total cpu time spent up to now is 14.7 secs Computing kpt #: 18 total cpu time spent up to now is 15.4 secs Computing kpt #: 19 total cpu time spent up to now is 16.0 secs Computing kpt #: 20 total cpu time spent up to now is 16.7 secs Computing kpt #: 21 total cpu time spent up to now is 17.3 secs Computing kpt #: 22 total cpu time spent up to now is 17.9 secs Computing kpt #: 23 total cpu time spent up to now is 18.6 secs Computing kpt #: 24 total cpu time spent up to now is 19.2 secs Computing kpt #: 25 total cpu time spent up to now is 19.8 secs Computing kpt #: 26 total cpu time spent up to now is 20.4 secs Computing kpt #: 27 total cpu time spent up to now is 21.0 secs Computing kpt #: 28 total cpu time spent up to now is 21.6 secs Computing kpt #: 29 total cpu time spent up to now is 22.2 secs Computing kpt #: 30 total cpu time spent up to now is 22.8 secs Computing kpt #: 31 total cpu time spent up to now is 23.4 secs Computing kpt #: 32 total cpu time spent up to now is 24.0 secs Computing kpt #: 33 total cpu time spent up to now is 24.5 secs Computing kpt #: 34 total cpu time spent up to now is 25.3 secs Computing kpt #: 35 total cpu time spent up to now is 25.9 secs Computing kpt #: 36 total cpu time spent up to now is 26.4 secs Computing kpt #: 37 total cpu time spent up to now is 27.0 secs Computing kpt #: 38 total cpu time spent up to now is 27.5 secs Computing kpt #: 39 total cpu time spent up to now is 28.0 secs Computing kpt #: 40 total cpu time spent up to now is 28.6 secs Computing kpt #: 41 total cpu time spent up to now is 29.1 secs Computing kpt #: 42 total cpu time spent up to now is 29.6 secs Computing kpt #: 43 total cpu time spent up to now is 30.2 secs Computing kpt #: 44 total cpu time spent up to now is 30.7 secs Computing kpt #: 45 total cpu time spent up to now is 31.2 secs Computing kpt #: 46 total cpu time spent up to now is 31.8 secs Computing kpt #: 47 total cpu time spent up to now is 32.3 secs Computing kpt #: 48 total cpu time spent up to now is 32.8 secs Computing kpt #: 49 total cpu time spent up to now is 33.3 secs Computing kpt #: 50 total cpu time spent up to now is 33.8 secs Computing kpt #: 51 total cpu time spent up to now is 34.3 secs Computing kpt #: 52 total cpu time spent up to now is 34.9 secs Computing kpt #: 53 total cpu time spent up to now is 35.4 secs Computing kpt #: 54 total cpu time spent up to now is 35.9 secs Computing kpt #: 55 total cpu time spent up to now is 36.4 secs Computing kpt #: 56 total cpu time spent up to now is 37.0 secs Computing kpt #: 57 total cpu time spent up to now is 37.6 secs Computing kpt #: 58 total cpu time spent up to now is 38.2 secs Computing kpt #: 59 total cpu time spent up to now is 38.8 secs Computing kpt #: 60 total cpu time spent up to now is 39.5 secs Computing kpt #: 61 total cpu time spent up to now is 40.1 secs Computing kpt #: 62 total cpu time spent up to now is 40.8 secs Computing kpt #: 63 total cpu time spent up to now is 41.5 secs Computing kpt #: 64 total cpu time spent up to now is 42.1 secs Computing kpt #: 65 total cpu time spent up to now is 42.7 secs Computing kpt #: 66 total cpu time spent up to now is 43.4 secs Computing kpt #: 67 total cpu time spent up to now is 44.0 secs Computing kpt #: 68 total cpu time spent up to now is 44.6 secs Computing kpt #: 69 total cpu time spent up to now is 45.2 secs Computing kpt #: 70 total cpu time spent up to now is 45.8 secs Computing kpt #: 71 total cpu time spent up to now is 46.3 secs Computing kpt #: 72 total cpu time spent up to now is 46.8 secs Computing kpt #: 73 total cpu time spent up to now is 47.3 secs Computing kpt #: 74 total cpu time spent up to now is 47.8 secs Computing kpt #: 75 total cpu time spent up to now is 48.3 secs Computing kpt #: 76 total cpu time spent up to now is 48.8 secs Computing kpt #: 77 total cpu time spent up to now is 49.3 secs Computing kpt #: 78 total cpu time spent up to now is 49.7 secs Computing kpt #: 79 total cpu time spent up to now is 50.2 secs Computing kpt #: 80 total cpu time spent up to now is 50.7 secs Computing kpt #: 81 total cpu time spent up to now is 51.2 secs Computing kpt #: 82 total cpu time spent up to now is 51.7 secs Computing kpt #: 83 total cpu time spent up to now is 52.2 secs Computing kpt #: 84 total cpu time spent up to now is 52.7 secs Computing kpt #: 85 total cpu time spent up to now is 53.2 secs Computing kpt #: 86 total cpu time spent up to now is 53.7 secs Computing kpt #: 87 total cpu time spent up to now is 54.1 secs Computing kpt #: 88 total cpu time spent up to now is 54.6 secs Computing kpt #: 89 total cpu time spent up to now is 55.1 secs Computing kpt #: 90 total cpu time spent up to now is 55.6 secs Computing kpt #: 91 total cpu time spent up to now is 56.2 secs Computing kpt #: 92 total cpu time spent up to now is 56.7 secs Computing kpt #: 93 total cpu time spent up to now is 57.2 secs Computing kpt #: 94 total cpu time spent up to now is 57.7 secs Computing kpt #: 95 total cpu time spent up to now is 58.2 secs Computing kpt #: 96 total cpu time spent up to now is 58.7 secs Computing kpt #: 97 total cpu time spent up to now is 59.2 secs Computing kpt #: 98 total cpu time spent up to now is 59.7 secs Computing kpt #: 99 total cpu time spent up to now is 60.2 secs Computing kpt #: 100 total cpu time spent up to now is 60.7 secs Computing kpt #: 101 total cpu time spent up to now is 61.2 secs Computing kpt #: 102 total cpu time spent up to now is 61.7 secs Computing kpt #: 103 total cpu time spent up to now is 62.2 secs Computing kpt #: 104 total cpu time spent up to now is 62.7 secs Computing kpt #: 105 total cpu time spent up to now is 63.2 secs Computing kpt #: 106 total cpu time spent up to now is 63.8 secs Computing kpt #: 107 total cpu time spent up to now is 64.3 secs Computing kpt #: 108 total cpu time spent up to now is 64.8 secs Computing kpt #: 109 total cpu time spent up to now is 65.3 secs Computing kpt #: 110 total cpu time spent up to now is 65.9 secs Computing kpt #: 111 total cpu time spent up to now is 66.5 secs Computing kpt #: 112 total cpu time spent up to now is 67.1 secs Computing kpt #: 113 total cpu time spent up to now is 67.7 secs Computing kpt #: 114 total cpu time spent up to now is 68.3 secs Computing kpt #: 115 total cpu time spent up to now is 69.0 secs Computing kpt #: 116 total cpu time spent up to now is 69.7 secs Computing kpt #: 117 total cpu time spent up to now is 70.5 secs Computing kpt #: 118 total cpu time spent up to now is 71.3 secs Computing kpt #: 119 total cpu time spent up to now is 72.2 secs Computing kpt #: 120 total cpu time spent up to now is 73.0 secs Computing kpt #: 121 total cpu time spent up to now is 74.0 secs Computing kpt #: 122 total cpu time spent up to now is 74.9 secs Computing kpt #: 123 total cpu time spent up to now is 75.7 secs Computing kpt #: 124 total cpu time spent up to now is 76.5 secs Computing kpt #: 125 total cpu time spent up to now is 77.3 secs Computing kpt #: 126 total cpu time spent up to now is 78.0 secs Computing kpt #: 127 total cpu time spent up to now is 78.7 secs Computing kpt #: 128 total cpu time spent up to now is 79.3 secs Computing kpt #: 129 total cpu time spent up to now is 79.9 secs Computing kpt #: 130 total cpu time spent up to now is 80.6 secs Computing kpt #: 131 total cpu time spent up to now is 81.2 secs Computing kpt #: 132 total cpu time spent up to now is 81.8 secs Computing kpt #: 133 total cpu time spent up to now is 82.5 secs Computing kpt #: 134 total cpu time spent up to now is 83.2 secs Computing kpt #: 135 total cpu time spent up to now is 83.8 secs Computing kpt #: 136 total cpu time spent up to now is 84.5 secs Computing kpt #: 137 total cpu time spent up to now is 85.1 secs Computing kpt #: 138 total cpu time spent up to now is 85.8 secs Computing kpt #: 139 total cpu time spent up to now is 87.1 secs Computing kpt #: 140 total cpu time spent up to now is 87.8 secs Computing kpt #: 141 total cpu time spent up to now is 88.4 secs Computing kpt #: 142 total cpu time spent up to now is 89.1 secs Computing kpt #: 143 total cpu time spent up to now is 89.7 secs Computing kpt #: 144 total cpu time spent up to now is 90.4 secs Computing kpt #: 145 total cpu time spent up to now is 91.0 secs Computing kpt #: 146 total cpu time spent up to now is 91.6 secs Computing kpt #: 147 total cpu time spent up to now is 92.3 secs Computing kpt #: 148 total cpu time spent up to now is 92.9 secs Computing kpt #: 149 total cpu time spent up to now is 93.6 secs Computing kpt #: 150 total cpu time spent up to now is 94.2 secs Computing kpt #: 151 total cpu time spent up to now is 94.8 secs Computing kpt #: 152 total cpu time spent up to now is 95.4 secs Computing kpt #: 153 total cpu time spent up to now is 96.1 secs Computing kpt #: 154 total cpu time spent up to now is 96.7 secs Computing kpt #: 155 total cpu time spent up to now is 97.3 secs Computing kpt #: 156 total cpu time spent up to now is 97.9 secs Computing kpt #: 157 total cpu time spent up to now is 98.6 secs Computing kpt #: 158 total cpu time spent up to now is 99.2 secs Computing kpt #: 159 total cpu time spent up to now is 99.8 secs Computing kpt #: 160 total cpu time spent up to now is 100.5 secs Computing kpt #: 161 total cpu time spent up to now is 101.1 secs Computing kpt #: 162 total cpu time spent up to now is 101.8 secs Computing kpt #: 163 total cpu time spent up to now is 102.5 secs Computing kpt #: 164 total cpu time spent up to now is 103.2 secs Computing kpt #: 165 total cpu time spent up to now is 104.0 secs Computing kpt #: 166 total cpu time spent up to now is 104.8 secs Computing kpt #: 167 total cpu time spent up to now is 105.6 secs Computing kpt #: 168 total cpu time spent up to now is 106.5 secs Computing kpt #: 169 total cpu time spent up to now is 107.5 secs Computing kpt #: 170 total cpu time spent up to now is 108.3 secs Computing kpt #: 171 total cpu time spent up to now is 109.1 secs Computing kpt #: 172 total cpu time spent up to now is 109.9 secs Computing kpt #: 173 total cpu time spent up to now is 110.6 secs Computing kpt #: 174 total cpu time spent up to now is 111.4 secs Computing kpt #: 175 total cpu time spent up to now is 112.0 secs Computing kpt #: 176 total cpu time spent up to now is 112.7 secs Computing kpt #: 177 total cpu time spent up to now is 113.4 secs Computing kpt #: 178 total cpu time spent up to now is 114.1 secs Computing kpt #: 179 total cpu time spent up to now is 114.8 secs Computing kpt #: 180 total cpu time spent up to now is 115.6 secs Computing kpt #: 181 total cpu time spent up to now is 116.4 secs Computing kpt #: 182 total cpu time spent up to now is 117.3 secs Computing kpt #: 183 total cpu time spent up to now is 118.1 secs Computing kpt #: 184 total cpu time spent up to now is 118.9 secs Computing kpt #: 185 total cpu time spent up to now is 119.8 secs Computing kpt #: 186 total cpu time spent up to now is 120.6 secs Computing kpt #: 187 total cpu time spent up to now is 121.4 secs Computing kpt #: 188 total cpu time spent up to now is 122.1 secs Computing kpt #: 189 total cpu time spent up to now is 122.8 secs Computing kpt #: 190 total cpu time spent up to now is 123.5 secs Computing kpt #: 191 total cpu time spent up to now is 124.1 secs Computing kpt #: 192 total cpu time spent up to now is 124.7 secs Computing kpt #: 193 total cpu time spent up to now is 125.3 secs Computing kpt #: 194 total cpu time spent up to now is 125.9 secs Computing kpt #: 195 total cpu time spent up to now is 126.4 secs Computing kpt #: 196 total cpu time spent up to now is 127.0 secs Computing kpt #: 197 total cpu time spent up to now is 127.5 secs Computing kpt #: 198 total cpu time spent up to now is 128.0 secs Computing kpt #: 199 total cpu time spent up to now is 128.5 secs Computing kpt #: 200 total cpu time spent up to now is 129.0 secs Computing kpt #: 201 total cpu time spent up to now is 129.5 secs Computing kpt #: 202 total cpu time spent up to now is 130.0 secs Computing kpt #: 203 total cpu time spent up to now is 130.5 secs Computing kpt #: 204 total cpu time spent up to now is 131.0 secs Computing kpt #: 205 total cpu time spent up to now is 131.5 secs Computing kpt #: 206 total cpu time spent up to now is 132.0 secs Computing kpt #: 207 total cpu time spent up to now is 132.5 secs Computing kpt #: 208 total cpu time spent up to now is 133.0 secs Computing kpt #: 209 total cpu time spent up to now is 133.5 secs Computing kpt #: 210 total cpu time spent up to now is 134.0 secs Computing kpt #: 211 total cpu time spent up to now is 134.5 secs Computing kpt #: 212 total cpu time spent up to now is 135.0 secs Computing kpt #: 213 total cpu time spent up to now is 135.5 secs Computing kpt #: 214 total cpu time spent up to now is 136.0 secs Computing kpt #: 215 total cpu time spent up to now is 136.5 secs Computing kpt #: 216 total cpu time spent up to now is 137.0 secs Computing kpt #: 217 total cpu time spent up to now is 137.5 secs Computing kpt #: 218 total cpu time spent up to now is 138.0 secs Computing kpt #: 219 total cpu time spent up to now is 138.4 secs Computing kpt #: 220 total cpu time spent up to now is 138.9 secs Computing kpt #: 221 total cpu time spent up to now is 139.4 secs Computing kpt #: 222 total cpu time spent up to now is 139.9 secs Computing kpt #: 223 total cpu time spent up to now is 140.4 secs Computing kpt #: 224 total cpu time spent up to now is 140.9 secs Computing kpt #: 225 total cpu time spent up to now is 141.4 secs Computing kpt #: 226 total cpu time spent up to now is 142.0 secs Computing kpt #: 227 total cpu time spent up to now is 142.5 secs Computing kpt #: 228 total cpu time spent up to now is 143.1 secs Computing kpt #: 229 total cpu time spent up to now is 143.7 secs Computing kpt #: 230 total cpu time spent up to now is 144.3 secs Computing kpt #: 231 total cpu time spent up to now is 145.0 secs Computing kpt #: 232 total cpu time spent up to now is 145.6 secs Computing kpt #: 233 total cpu time spent up to now is 146.3 secs Computing kpt #: 234 total cpu time spent up to now is 146.9 secs Computing kpt #: 235 total cpu time spent up to now is 147.7 secs Computing kpt #: 236 total cpu time spent up to now is 148.4 secs Computing kpt #: 237 total cpu time spent up to now is 149.1 secs Computing kpt #: 238 total cpu time spent up to now is 149.7 secs Computing kpt #: 239 total cpu time spent up to now is 150.4 secs Computing kpt #: 240 total cpu time spent up to now is 151.0 secs Computing kpt #: 241 total cpu time spent up to now is 151.7 secs Computing kpt #: 242 total cpu time spent up to now is 152.4 secs Computing kpt #: 243 total cpu time spent up to now is 153.1 secs Computing kpt #: 244 total cpu time spent up to now is 153.8 secs Computing kpt #: 245 total cpu time spent up to now is 154.5 secs Computing kpt #: 246 total cpu time spent up to now is 155.3 secs Computing kpt #: 247 total cpu time spent up to now is 156.0 secs Computing kpt #: 248 total cpu time spent up to now is 156.6 secs Computing kpt #: 249 total cpu time spent up to now is 157.3 secs Computing kpt #: 250 total cpu time spent up to now is 158.0 secs Computing kpt #: 251 total cpu time spent up to now is 158.6 secs Computing kpt #: 252 total cpu time spent up to now is 159.3 secs Computing kpt #: 253 total cpu time spent up to now is 160.0 secs Computing kpt #: 254 total cpu time spent up to now is 160.7 secs Computing kpt #: 255 total cpu time spent up to now is 161.4 secs Computing kpt #: 256 total cpu time spent up to now is 162.0 secs Computing kpt #: 257 total cpu time spent up to now is 162.7 secs Computing kpt #: 258 total cpu time spent up to now is 163.3 secs Computing kpt #: 259 total cpu time spent up to now is 164.0 secs Computing kpt #: 260 total cpu time spent up to now is 164.6 secs Computing kpt #: 261 total cpu time spent up to now is 165.2 secs Computing kpt #: 262 total cpu time spent up to now is 165.9 secs Computing kpt #: 263 total cpu time spent up to now is 166.5 secs Computing kpt #: 264 total cpu time spent up to now is 167.2 secs Computing kpt #: 265 total cpu time spent up to now is 167.8 secs Computing kpt #: 266 total cpu time spent up to now is 168.4 secs Computing kpt #: 267 total cpu time spent up to now is 169.0 secs Computing kpt #: 268 total cpu time spent up to now is 169.6 secs Computing kpt #: 269 total cpu time spent up to now is 170.3 secs Computing kpt #: 270 total cpu time spent up to now is 170.9 secs Computing kpt #: 271 total cpu time spent up to now is 171.5 secs Computing kpt #: 272 total cpu time spent up to now is 172.1 secs Computing kpt #: 273 total cpu time spent up to now is 172.7 secs Computing kpt #: 274 total cpu time spent up to now is 173.4 secs Computing kpt #: 275 total cpu time spent up to now is 174.0 secs Computing kpt #: 276 total cpu time spent up to now is 174.7 secs Computing kpt #: 277 total cpu time spent up to now is 175.3 secs Computing kpt #: 278 total cpu time spent up to now is 176.0 secs Computing kpt #: 279 total cpu time spent up to now is 176.7 secs Computing kpt #: 280 total cpu time spent up to now is 177.5 secs Computing kpt #: 281 total cpu time spent up to now is 178.4 secs Computing kpt #: 282 total cpu time spent up to now is 179.2 secs Computing kpt #: 283 total cpu time spent up to now is 180.1 secs Computing kpt #: 284 total cpu time spent up to now is 181.0 secs Computing kpt #: 285 total cpu time spent up to now is 181.8 secs Computing kpt #: 286 total cpu time spent up to now is 182.6 secs Computing kpt #: 287 total cpu time spent up to now is 183.5 secs Computing kpt #: 288 total cpu time spent up to now is 184.2 secs Computing kpt #: 289 total cpu time spent up to now is 184.8 secs Computing kpt #: 290 total cpu time spent up to now is 185.5 secs Computing kpt #: 291 total cpu time spent up to now is 186.1 secs Computing kpt #: 292 total cpu time spent up to now is 186.7 secs Computing kpt #: 293 total cpu time spent up to now is 187.2 secs Computing kpt #: 294 total cpu time spent up to now is 187.8 secs Computing kpt #: 295 total cpu time spent up to now is 188.3 secs Computing kpt #: 296 total cpu time spent up to now is 188.9 secs Computing kpt #: 297 total cpu time spent up to now is 189.5 secs Computing kpt #: 298 total cpu time spent up to now is 190.1 secs Computing kpt #: 299 total cpu time spent up to now is 190.7 secs Computing kpt #: 300 total cpu time spent up to now is 191.3 secs Computing kpt #: 301 total cpu time spent up to now is 191.9 secs Computing kpt #: 302 total cpu time spent up to now is 192.6 secs Computing kpt #: 303 total cpu time spent up to now is 193.2 secs Computing kpt #: 304 total cpu time spent up to now is 194.1 secs Computing kpt #: 305 total cpu time spent up to now is 194.8 secs Computing kpt #: 306 total cpu time spent up to now is 195.4 secs Computing kpt #: 307 total cpu time spent up to now is 196.1 secs Computing kpt #: 308 total cpu time spent up to now is 196.8 secs Computing kpt #: 309 total cpu time spent up to now is 197.5 secs ethr = 3.13E-08, avg # of iterations = 27.4 total cpu time spent up to now is 197.5 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2749 PWs) bands (ev): -2.6526 -2.6526 -1.1039 -1.1039 3.8294 3.8294 5.0043 5.0043 5.0637 5.0637 5.4510 5.4510 5.8769 5.8769 6.2255 6.2255 7.3702 7.3702 7.9503 7.9503 8.3936 8.3936 8.6392 8.6392 9.3049 9.3049 10.8994 10.8994 11.5557 11.5557 11.6612 11.6612 12.0942 12.0942 13.4681 13.4681 13.6696 13.6696 15.3078 15.3078 k = 0.0106-0.0166-0.0101 ( 2751 PWs) bands (ev): -2.6514 -2.6514 -1.1035 -1.1035 3.8307 3.8307 5.0048 5.0048 5.0640 5.0640 5.4512 5.4512 5.8773 5.8773 6.2251 6.2251 7.3683 7.3683 7.9445 7.9445 8.3964 8.3964 8.6391 8.6391 9.3057 9.3057 10.8910 10.8910 11.5183 11.5183 11.7019 11.7019 12.0987 12.0987 13.4615 13.4615 13.6615 13.6615 15.3136 15.3136 k = 0.0213-0.0332-0.0202 ( 2753 PWs) bands (ev): -2.6478 -2.6478 -1.1023 -1.1023 3.8345 3.8345 5.0064 5.0064 5.0649 5.0649 5.4519 5.4519 5.8784 5.8784 6.2237 6.2237 7.3624 7.3624 7.9278 7.9278 8.4043 8.4043 8.6385 8.6385 9.3077 9.3077 10.8660 10.8660 11.4591 11.4591 11.7696 11.7696 12.1133 12.1133 13.4409 13.4409 13.6383 13.6383 15.3309 15.3309 k = 0.0319-0.0497-0.0304 ( 2750 PWs) bands (ev): -2.6419 -2.6419 -1.1003 -1.1003 3.8408 3.8408 5.0090 5.0090 5.0665 5.0665 5.4530 5.4530 5.8804 5.8804 6.2215 6.2215 7.3530 7.3530 7.9017 7.9017 8.4159 8.4159 8.6375 8.6375 9.3110 9.3110 10.8242 10.8242 11.4046 11.4046 11.8346 11.8346 12.1412 12.1412 13.4041 13.4041 13.6038 13.6038 15.3595 15.3595 k = 0.0426-0.0663-0.0405 ( 2744 PWs) bands (ev): -2.6337 -2.6337 -1.0975 -1.0975 3.8495 3.8495 5.0125 5.0125 5.0688 5.0688 5.4542 5.4542 5.8834 5.8834 6.2184 6.2184 7.3401 7.3401 7.8682 7.8682 8.4297 8.4297 8.6361 8.6361 9.3150 9.3150 10.7669 10.7669 11.3589 11.3589 11.8874 11.8874 12.1863 12.1863 13.3483 13.3483 13.5631 13.5631 15.3992 15.3992 k = 0.0532-0.0829-0.0506 ( 2736 PWs) bands (ev): -2.6231 -2.6231 -1.0939 -1.0939 3.8605 3.8605 5.0167 5.0167 5.0718 5.0718 5.4551 5.4551 5.8875 5.8875 6.2145 6.2145 7.3242 7.3242 7.8292 7.8292 8.4444 8.4444 8.6342 8.6342 9.3193 9.3193 10.6962 10.6962 11.3218 11.3218 11.9246 11.9246 12.2494 12.2494 13.2724 13.2724 13.5201 13.5201 15.4494 15.4494 k = 0.0638-0.0995-0.0607 ( 2740 PWs) bands (ev): -2.6102 -2.6102 -1.0895 -1.0895 3.8739 3.8739 5.0217 5.0217 5.0756 5.0756 5.4555 5.4555 5.8929 5.8929 6.2100 6.2100 7.3058 7.3058 7.7862 7.7862 8.4588 8.4588 8.6318 8.6318 9.3236 9.3236 10.6150 10.6150 11.2918 11.2918 11.9479 11.9479 12.3264 12.3264 13.1786 13.1786 13.4761 13.4761 15.5095 15.5095 k = 0.0745-0.1161-0.0709 ( 2741 PWs) bands (ev): -2.5950 -2.5950 -1.0842 -1.0842 3.8894 3.8894 5.0271 5.0271 5.0802 5.0802 5.4549 5.4549 5.9000 5.9000 6.2048 6.2048 7.2855 7.2855 7.7406 7.7406 8.4720 8.4720 8.6289 8.6289 9.3272 9.3272 10.5262 10.5262 11.2666 11.2666 11.9607 11.9607 12.4113 12.4113 13.0718 13.0718 13.4308 13.4308 15.5786 15.5786 k = 0.0851-0.1326-0.0810 ( 2736 PWs) bands (ev): -2.5776 -2.5776 -1.0782 -1.0782 3.9070 3.9070 5.0329 5.0329 5.0854 5.0854 5.4532 5.4532 5.9090 5.9090 6.1991 6.1991 7.2638 7.2638 7.6935 7.6935 8.4833 8.4833 8.6256 8.6256 9.3296 9.3296 10.4322 10.4322 11.2445 11.2445 11.9650 11.9650 12.4975 12.4975 12.9589 12.9589 13.3836 13.3836 15.6552 15.6552 k = 0.0957-0.1492-0.0911 ( 2733 PWs) bands (ev): -2.5580 -2.5580 -1.0713 -1.0713 3.9265 3.9265 5.0390 5.0390 5.0910 5.0910 5.4501 5.4501 5.9201 5.9201 6.1931 6.1931 7.2414 7.2414 7.6458 7.6458 8.4923 8.4923 8.6221 8.6221 9.3305 9.3305 10.3349 10.3349 11.2239 11.2239 11.9606 11.9606 12.5720 12.5720 12.8551 12.8551 13.3346 13.3346 15.7375 15.7375 k = 0.1064-0.1658-0.1012 ( 2733 PWs) bands (ev): -2.5362 -2.5362 -1.0637 -1.0637 3.9477 3.9477 5.0453 5.0453 5.0962 5.0962 5.4459 5.4459 5.9336 5.9336 6.1869 6.1869 7.2189 7.2189 7.5982 7.5982 8.4985 8.4985 8.6186 8.6186 9.3292 9.3292 10.2359 10.2359 11.2039 11.2039 11.9455 11.9455 12.5883 12.5883 12.8100 12.8100 13.2843 13.2843 15.8219 15.8219 k = 0.1170-0.1824-0.1113 ( 2728 PWs) bands (ev): -2.5123 -2.5123 -1.0553 -1.0553 3.9704 3.9704 5.0518 5.0518 5.1003 5.1003 5.4410 5.4410 5.9494 5.9494 6.1808 6.1808 7.1969 7.1969 7.5512 7.5512 8.5014 8.5014 8.6153 8.6153 9.3255 9.3255 10.1361 10.1361 11.1834 11.1834 11.9153 11.9153 12.5165 12.5165 12.8577 12.8577 13.2345 13.2345 15.9014 15.9014 k = 0.1277-0.1990-0.1215 ( 2726 PWs) bands (ev): -2.4864 -2.4864 -1.0461 -1.0461 3.9944 3.9944 5.0583 5.0583 5.1021 5.1021 5.4365 5.4365 5.9673 5.9673 6.1753 6.1753 7.1758 7.1758 7.5056 7.5056 8.5007 8.5007 8.6124 8.6124 9.3187 9.3187 10.0367 10.0367 11.1616 11.1616 11.8645 11.8645 12.4242 12.4242 12.9319 12.9319 13.1912 13.1912 15.9589 15.9589 k = 0.1383-0.2155-0.1316 ( 2728 PWs) bands (ev): -2.4584 -2.4584 -1.0361 -1.0361 4.0194 4.0194 5.0645 5.0645 5.1006 5.1006 5.4339 5.4339 5.9869 5.9869 6.1710 6.1710 7.1559 7.1559 7.4618 7.4618 8.4964 8.4964 8.6097 8.6097 9.3085 9.3085 9.9386 9.9386 11.1376 11.1376 11.7882 11.7882 12.3441 12.3441 12.9856 12.9856 13.1752 13.1752 15.9676 15.9676 k = 0.1489-0.2321-0.1417 ( 2723 PWs) bands (ev): -2.4285 -2.4285 -1.0254 -1.0254 4.0453 4.0453 5.0681 5.0681 5.0963 5.0963 5.4348 5.4348 6.0072 6.0072 6.1690 6.1690 7.1370 7.1370 7.4204 7.4204 8.4886 8.4886 8.6072 8.6072 9.2940 9.2940 9.8427 9.8427 11.1102 11.1102 11.6873 11.6873 12.2831 12.2831 12.9805 12.9805 13.2189 13.2189 15.9295 15.9295 k = 0.1596-0.2487-0.1518 ( 2717 PWs) bands (ev): -2.3968 -2.3968 -1.0140 -1.0140 4.0716 4.0716 5.0622 5.0622 5.0950 5.0950 5.4409 5.4409 6.0264 6.0264 6.1710 6.1710 7.1189 7.1189 7.3823 7.3823 8.4776 8.4776 8.6045 8.6045 9.2746 9.2746 9.7504 9.7504 11.0772 11.0772 11.5693 11.5693 12.2382 12.2382 12.9368 12.9368 13.3002 13.3002 15.8681 15.8681 k = 0.1702-0.2653-0.1619 ( 2715 PWs) bands (ev): -2.3633 -2.3633 -1.0019 -1.0019 4.0980 4.0980 5.0425 5.0425 5.1006 5.1006 5.4528 5.4528 6.0424 6.0424 6.1796 6.1796 7.1007 7.1007 7.3484 7.3484 8.4637 8.4637 8.6012 8.6012 9.2491 9.2491 9.6631 9.6631 11.0353 11.0353 11.4446 11.4446 12.2036 12.2036 12.8808 12.8808 13.3920 13.3920 15.7953 15.7953 k = 0.1809-0.2819-0.1721 ( 2711 PWs) bands (ev): -2.3282 -2.3282 -0.9891 -0.9891 4.1243 4.1243 5.0130 5.0130 5.1093 5.1093 5.4708 5.4708 6.0531 6.0531 6.1965 6.1965 7.0814 7.0814 7.3198 7.3198 8.4471 8.4471 8.5970 8.5970 9.2159 9.2159 9.5827 9.5827 10.9783 10.9783 11.3253 11.3253 12.1744 12.1744 12.8206 12.8206 13.4853 13.4853 15.7156 15.7156 k = 0.1915-0.2984-0.1822 ( 2715 PWs) bands (ev): -2.2914 -2.2914 -0.9757 -0.9757 4.1500 4.1500 4.9763 4.9763 5.1196 5.1196 5.4946 5.4946 6.0586 6.0586 6.2219 6.2219 7.0599 7.0599 7.2975 7.2975 8.4280 8.4280 8.5916 8.5916 9.1739 9.1739 9.5108 9.5108 10.8983 10.8983 11.2230 11.2230 12.1475 12.1475 12.7590 12.7590 13.5769 13.5769 15.6308 15.6308 k = 0.2021-0.3150-0.1923 ( 2713 PWs) bands (ev): -2.2531 -2.2531 -0.9617 -0.9617 4.1747 4.1747 4.9343 4.9343 5.1310 5.1310 5.5234 5.5234 6.0606 6.0606 6.2542 6.2542 7.0354 7.0354 7.2819 7.2819 8.4065 8.4065 8.5845 8.5845 9.1227 9.1227 9.4486 9.4486 10.7926 10.7926 11.1430 11.1430 12.1212 12.1212 12.6972 12.6972 13.6649 13.6649 15.5417 15.5417 k = 0.2128-0.3316-0.2024 ( 2713 PWs) bands (ev): -2.2135 -2.2135 -0.9472 -0.9472 4.1980 4.1980 4.8882 4.8882 5.1433 5.1433 5.5566 5.5566 6.0610 6.0610 6.2914 6.2914 7.0077 7.0077 7.2727 7.2727 8.3827 8.3827 8.5757 8.5757 9.0634 9.0634 9.3954 9.3954 10.6682 10.6682 11.0803 11.0803 12.0942 12.0942 12.6360 12.6360 13.7477 13.7477 15.4487 15.4487 k = 0.2234-0.3482-0.2126 ( 2715 PWs) bands (ev): -2.1725 -2.1725 -0.9323 -0.9323 4.2194 4.2194 4.8395 4.8395 5.1565 5.1565 5.5937 5.5937 6.0612 6.0612 6.3323 6.3323 6.9776 6.9776 7.2689 7.2689 8.3566 8.3566 8.5646 8.5646 8.9991 8.9991 9.3492 9.3492 10.5347 10.5347 11.0264 11.0264 12.0659 12.0659 12.5761 12.5761 13.8240 13.8240 15.3523 15.3523 k = 0.2340-0.3648-0.2227 ( 2715 PWs) bands (ev): -2.1304 -2.1304 -0.9170 -0.9170 4.2384 4.2384 4.7894 4.7894 5.1704 5.1704 5.6341 5.6341 6.0624 6.0624 6.3756 6.3756 6.9457 6.9457 7.2690 7.2690 8.3281 8.3281 8.5510 8.5510 8.9331 8.9331 9.3077 9.3077 10.3990 10.3990 10.9756 10.9756 12.0361 12.0361 12.5181 12.5181 13.8922 13.8922 15.2532 15.2532 k = 0.2447-0.3813-0.2328 ( 2711 PWs) bands (ev): -2.0873 -2.0873 -0.9014 -0.9014 4.2545 4.2545 4.7392 4.7392 5.1852 5.1852 5.6771 5.6771 6.0655 6.0655 6.4205 6.4205 6.9130 6.9130 7.2714 7.2714 8.2971 8.2971 8.5344 8.5344 8.8690 8.8690 9.2686 9.2686 10.2650 10.2650 10.9247 10.9247 12.0044 12.0044 12.4624 12.4624 13.9508 13.9508 15.1524 15.1524 k = 0.2553-0.3979-0.2429 ( 2711 PWs) bands (ev): -2.0433 -2.0433 -0.8857 -0.8857 4.2667 4.2667 4.6902 4.6902 5.2006 5.2006 5.7220 5.7220 6.0712 6.0712 6.4659 6.4659 6.8806 6.8806 7.2745 7.2745 8.2638 8.2638 8.5144 8.5144 8.8095 8.8095 9.2304 9.2304 10.1354 10.1354 10.8720 10.8720 11.9706 11.9706 12.4096 12.4096 13.9980 13.9980 15.0517 15.0517 k = 0.2660-0.4145-0.2530 ( 2707 PWs) bands (ev): -1.9985 -1.9985 -0.8698 -0.8698 4.2744 4.2744 4.6436 4.6436 5.2168 5.2168 5.7680 5.7680 6.0804 6.0804 6.5104 6.5104 6.8499 6.8499 7.2769 7.2769 8.2282 8.2282 8.4911 8.4911 8.7565 8.7565 9.1920 9.1920 10.0119 10.0119 10.8166 10.8166 11.9346 11.9346 12.3604 12.3604 14.0318 14.0318 14.9534 14.9534 k = 0.2766-0.4311-0.2632 ( 2711 PWs) bands (ev): -1.9531 -1.9531 -0.8540 -0.8540 4.2765 4.2765 4.6011 4.6011 5.2336 5.2336 5.8139 5.8139 6.0942 6.0942 6.5513 6.5513 6.8232 6.8232 7.2770 7.2770 8.1912 8.1912 8.4650 8.4650 8.7111 8.7111 9.1528 9.1528 9.8957 9.8957 10.7580 10.7580 11.8960 11.8960 12.3151 12.3151 14.0492 14.0492 14.8611 14.8611 k = 0.2872-0.4477-0.2733 ( 2711 PWs) bands (ev): -1.9073 -1.9073 -0.8384 -0.8384 4.2721 4.2721 4.5641 4.5641 5.2511 5.2511 5.8582 5.8582 6.1138 6.1138 6.5841 6.5841 6.8045 6.8045 7.2737 7.2737 8.1536 8.1536 8.4373 8.4373 8.6727 8.6727 9.1124 9.1124 9.7878 9.7878 10.6962 10.6962 11.8547 11.8547 12.2743 12.2743 14.0473 14.0473 14.7789 14.7789 k = 0.2979-0.4642-0.2834 ( 2710 PWs) bands (ev): -1.8611 -1.8611 -0.8231 -0.8231 4.2606 4.2606 4.5335 4.5335 5.2690 5.2690 5.8993 5.8993 6.1405 6.1405 6.6015 6.6015 6.8004 6.8004 7.2663 7.2663 8.1171 8.1171 8.4096 8.4096 8.6400 8.6400 9.0707 9.0707 9.6888 9.6888 10.6312 10.6312 11.8107 11.8107 12.2383 12.2383 14.0233 14.0233 14.7108 14.7108 k = 0.3085-0.4808-0.2935 ( 2710 PWs) bands (ev): -1.8149 -1.8149 -0.8082 -0.8082 4.2423 4.2423 4.5095 4.5095 5.2875 5.2875 5.9360 5.9360 6.1749 6.1749 6.5990 6.5990 6.8141 6.8141 7.2550 7.2550 8.0830 8.0830 8.3833 8.3833 8.6113 8.6113 9.0280 9.0280 9.5989 9.5989 10.5633 10.5633 11.7641 11.7641 12.2071 12.2071 13.9763 13.9763 14.6590 14.6590 k = 0.3191-0.4974-0.3037 ( 2709 PWs) bands (ev): -1.7687 -1.7687 -0.7939 -0.7939 4.2188 4.2188 4.4911 4.4911 5.3063 5.3063 5.9679 5.9679 6.2166 6.2166 6.5807 6.5807 6.8394 6.8394 7.2416 7.2416 8.0524 8.0524 8.3591 8.3591 8.5852 8.5852 8.9850 8.9850 9.5183 9.5183 10.4926 10.4926 11.7152 11.7152 12.1805 12.1805 13.9089 13.9089 14.6225 14.6225 k = 0.3298-0.5140-0.3138 ( 2705 PWs) bands (ev): -1.7227 -1.7227 -0.7804 -0.7804 4.1920 4.1920 4.4766 4.4766 5.3254 5.3254 5.9956 5.9956 6.2637 6.2637 6.5539 6.5539 6.8662 6.8662 7.2299 7.2299 8.0257 8.0257 8.3374 8.3374 8.5606 8.5606 8.9427 8.9427 9.4463 9.4463 10.4198 10.4198 11.6646 11.6646 12.1583 12.1583 13.8258 13.8258 14.5980 14.5980 k = 0.3404-0.5306-0.3239 ( 2707 PWs) bands (ev): -1.6772 -1.6772 -0.7677 -0.7677 4.1640 4.1640 4.4643 4.4643 5.3447 5.3447 6.0201 6.0201 6.3129 6.3129 6.5235 6.5235 6.8866 6.8866 7.2257 7.2257 8.0027 8.0027 8.3179 8.3179 8.5366 8.5366 8.9025 8.9025 9.3823 9.3823 10.3452 10.3452 11.6128 11.6128 12.1399 12.1399 13.7324 13.7324 14.5817 14.5817 k = 0.3511-0.5471-0.3340 ( 2703 PWs) bands (ev): -1.6323 -1.6323 -0.7561 -0.7561 4.1365 4.1365 4.4531 4.4531 5.3641 5.3641 6.0425 6.0425 6.3579 6.3579 6.4949 6.4949 6.8961 6.8961 7.2341 7.2341 7.9824 7.9824 8.3001 8.3001 8.5129 8.5129 8.8662 8.8662 9.3256 9.3256 10.2694 10.2694 11.5606 11.5606 12.1249 12.1249 13.6334 13.6334 14.5704 14.5704 k = 0.3617-0.5637-0.3441 ( 2701 PWs) bands (ev): -1.5884 -1.5884 -0.7456 -0.7456 4.1108 4.1108 4.4418 4.4418 5.3835 5.3835 6.0633 6.0633 6.3826 6.3826 6.4818 6.4818 6.8960 6.8960 7.2567 7.2567 7.9639 7.9639 8.2831 8.2831 8.4891 8.4891 8.8353 8.8353 9.2750 9.2750 10.1929 10.1929 11.5086 11.5086 12.1128 12.1128 13.5322 13.5322 14.5620 14.5620 k = 0.3723-0.5803-0.3543 ( 2703 PWs) bands (ev): -1.5456 -1.5456 -0.7364 -0.7364 4.0876 4.0876 4.4302 4.4302 5.4026 5.4026 6.0827 6.0827 6.3689 6.3689 6.4984 6.4984 6.8936 6.8936 7.2907 7.2907 7.9463 7.9463 8.2662 8.2662 8.4650 8.4650 8.8110 8.8110 9.2300 9.2300 10.1164 10.1164 11.4574 11.4574 12.1032 12.1032 13.4313 13.4313 14.5553 14.5553 k = 0.3830-0.5969-0.3644 ( 2705 PWs) bands (ev): -1.5041 -1.5041 -0.7285 -0.7285 4.0676 4.0676 4.4177 4.4177 5.4215 5.4215 6.1006 6.1006 6.3349 6.3349 6.5227 6.5227 6.8983 6.8983 7.3317 7.3317 7.9290 7.9290 8.2490 8.2490 8.4402 8.4402 8.7943 8.7943 9.1897 9.1897 10.0404 10.0404 11.4078 11.4078 12.0957 12.0957 13.3328 13.3328 14.5495 14.5495 k = 0.3936-0.6135-0.3745 ( 2712 PWs) bands (ev): -1.4644 -1.4644 -0.7220 -0.7220 4.0511 4.0511 4.4042 4.4042 5.4399 5.4399 6.1160 6.1160 6.2957 6.2957 6.5374 6.5374 6.9172 6.9172 7.3760 7.3760 7.9115 7.9115 8.2316 8.2316 8.4146 8.4146 8.7853 8.7853 9.1536 9.1536 9.9657 9.9657 11.3604 11.3604 12.0898 12.0898 13.2382 13.2382 14.5443 14.5443 k = 0.4043-0.6300-0.3846 ( 2709 PWs) bands (ev): -1.4266 -1.4266 -0.7169 -0.7169 4.0383 4.0383 4.3899 4.3899 5.4576 5.4576 6.1267 6.1267 6.2576 6.2576 6.5396 6.5396 6.9517 6.9517 7.4208 7.4208 7.8933 7.8933 8.2148 8.2148 8.3877 8.3877 8.7833 8.7833 9.1213 9.1213 9.8930 9.8930 11.3156 11.3156 12.0854 12.0854 13.1488 13.1488 14.5395 14.5395 k = 0.4149-0.6466-0.3947 ( 2706 PWs) bands (ev): -1.3911 -1.3911 -0.7132 -0.7132 4.0290 4.0290 4.3747 4.3747 5.4745 5.4745 6.1273 6.1273 6.2280 6.2280 6.5328 6.5328 6.9984 6.9984 7.4641 7.4641 7.8744 7.8744 8.1999 8.1999 8.3597 8.3597 8.7873 8.7873 9.0925 9.0925 9.8233 9.8233 11.2740 11.2740 12.0821 12.0821 13.0656 13.0656 14.5350 14.5350 k = 0.4255-0.6632-0.4049 ( 2711 PWs) bands (ev): -1.3584 -1.3584 -0.7107 -0.7107 4.0233 4.0233 4.3590 4.3590 5.4904 5.4904 6.1110 6.1110 6.2151 6.2151 6.5214 6.5214 7.0523 7.0523 7.5042 7.5042 7.8546 7.8546 8.1880 8.1880 8.3309 8.3309 8.7957 8.7957 9.0670 9.0670 9.7574 9.7574 11.2361 11.2361 12.0798 12.0798 12.9897 12.9897 14.5309 14.5309 k = 0.4362-0.6798-0.4150 ( 2714 PWs) bands (ev): -1.3287 -1.3287 -0.7093 -0.7093 4.0206 4.0206 4.3430 4.3430 5.5049 5.5049 6.0819 6.0819 6.2157 6.2157 6.5087 6.5087 7.1093 7.1093 7.5400 7.5400 7.8337 7.8337 8.1797 8.1797 8.3022 8.3022 8.8069 8.8069 9.0447 9.0447 9.6965 9.6965 11.2023 11.2023 12.0782 12.0782 12.9219 12.9219 14.5272 14.5272 k = 0.4468-0.6964-0.4251 ( 2705 PWs) bands (ev): -1.3025 -1.3025 -0.7089 -0.7089 4.0207 4.0207 4.3273 4.3273 5.5180 5.5180 6.0499 6.0499 6.2213 6.2213 6.4968 6.4968 7.1661 7.1661 7.5709 7.5709 7.8119 7.8119 8.1750 8.1750 8.2749 8.2749 8.8194 8.8194 9.0255 9.0255 9.6417 9.6417 11.1730 11.1730 12.0772 12.0772 12.8630 12.8630 14.5239 14.5239 k = 0.4574-0.7130-0.4352 ( 2708 PWs) bands (ev): -1.2803 -1.2803 -0.7090 -0.7090 4.0227 4.0227 4.3125 4.3125 5.5293 5.5293 6.0201 6.0201 6.2275 6.2275 6.4867 6.4867 7.2198 7.2198 7.5966 7.5966 7.7893 7.7893 8.1730 8.1730 8.2507 8.2507 8.8317 8.8317 9.0093 9.0093 9.5943 9.5943 11.1485 11.1485 12.0766 12.0766 12.8137 12.8137 14.5211 14.5211 k = 0.4681-0.7295-0.4454 ( 2709 PWs) bands (ev): -1.2624 -1.2624 -0.7096 -0.7096 4.0258 4.0258 4.2994 4.2994 5.5385 5.5385 5.9952 5.9952 6.2328 6.2328 6.4789 6.4789 7.2673 7.2673 7.6178 7.6178 7.7665 7.7665 8.1717 8.1717 8.2320 8.2320 8.8427 8.8427 8.9963 8.9963 9.5556 9.5556 11.1291 11.1291 12.0763 12.0763 12.7746 12.7746 14.5189 14.5189 k = 0.4787-0.7461-0.4555 ( 2711 PWs) bands (ev): -1.2493 -1.2493 -0.7102 -0.7102 4.0291 4.0291 4.2891 4.2891 5.5453 5.5453 5.9765 5.9765 6.2366 6.2366 6.4734 6.4734 7.3053 7.3053 7.6350 7.6350 7.7449 7.7449 8.1690 8.1690 8.2206 8.2206 8.8514 8.8514 8.9868 8.9868 9.5269 9.5269 11.1151 11.1151 12.0762 12.0762 12.7463 12.7463 14.5173 14.5173 k = 0.4894-0.7627-0.4656 ( 2714 PWs) bands (ev): -1.2413 -1.2413 -0.7107 -0.7107 4.0316 4.0316 4.2824 4.2824 5.5496 5.5496 5.9649 5.9649 6.2389 6.2389 6.4702 6.4702 7.3303 7.3303 7.6481 7.6481 7.7274 7.7274 8.1656 8.1656 8.2159 8.2159 8.8569 8.8569 8.9808 8.9808 9.5092 9.5092 11.1067 11.1067 12.0762 12.0762 12.7292 12.7292 14.5163 14.5163 k = 0.5000-0.7793-0.4757 ( 2712 PWs) bands (ev): -1.2386 -1.2386 -0.7109 -0.7109 4.0325 4.0325 4.2801 4.2801 5.5510 5.5510 5.9610 5.9610 6.2397 6.2397 6.4692 6.4692 7.3391 7.3391 7.6537 7.6537 7.7199 7.7199 8.1639 8.1639 8.2148 8.2148 8.8588 8.8588 8.9788 8.9788 9.5032 9.5032 11.1038 11.1038 12.0762 12.0762 12.7234 12.7234 14.5159 14.5159 k = 0.5000-0.7793-0.4757 ( 2712 PWs) bands (ev): -1.2386 -1.2386 -0.7109 -0.7109 4.0325 4.0325 4.2801 4.2801 5.5510 5.5510 5.9610 5.9610 6.2397 6.2397 6.4692 6.4692 7.3391 7.3391 7.6537 7.6537 7.7199 7.7199 8.1639 8.1639 8.2148 8.2148 8.8588 8.8588 8.9788 8.9788 9.5032 9.5032 11.1038 11.1038 12.0762 12.0762 12.7234 12.7234 14.5159 14.5159 k = 0.5000-0.7678-0.4946 ( 2714 PWs) bands (ev): -1.2381 -1.2381 -0.7106 -0.7106 4.0337 4.0337 4.2811 4.2811 5.5524 5.5524 5.9584 5.9584 6.2297 6.2297 6.4787 6.4787 7.3354 7.3354 7.6351 7.6351 7.7432 7.7432 8.1607 8.1607 8.2193 8.2193 8.8559 8.8559 8.9816 8.9816 9.4974 9.4974 11.0867 11.0867 12.0867 12.0867 12.7280 12.7280 14.5274 14.5274 k = 0.5000-0.7563-0.5134 ( 2716 PWs) bands (ev): -1.2367 -1.2367 -0.7097 -0.7097 4.0372 4.0372 4.2841 4.2841 5.5566 5.5566 5.9503 5.9503 6.2042 6.2042 6.5026 6.5026 7.3246 7.3246 7.6057 7.6057 7.7860 7.7860 8.1534 8.1534 8.2306 8.2306 8.8475 8.8475 8.9893 8.9893 9.4803 9.4803 11.0382 11.0382 12.1151 12.1151 12.7422 12.7422 14.5616 14.5616 k = 0.5000-0.7448-0.5322 ( 2704 PWs) bands (ev): -1.2343 -1.2343 -0.7081 -0.7081 4.0430 4.0430 4.2892 4.2892 5.5637 5.5637 5.9360 5.9360 6.1713 6.1713 6.5334 6.5334 7.3080 7.3080 7.5795 7.5795 7.8322 7.8322 8.1456 8.1456 8.2462 8.2462 8.8343 8.8343 9.0006 9.0006 9.4534 9.4534 10.9649 10.9649 12.1541 12.1541 12.7667 12.7667 14.6176 14.6176 k = 0.5000-0.7333-0.5511 ( 2704 PWs) bands (ev): -1.2310 -1.2310 -0.7061 -0.7061 4.0512 4.0512 4.2963 4.2963 5.5734 5.5734 5.9147 5.9147 6.1370 6.1370 6.5655 6.5655 7.2876 7.2876 7.5582 7.5582 7.8767 7.8767 8.1399 8.1399 8.2656 8.2656 8.8168 8.8168 9.0140 9.0140 9.4188 9.4188 10.8739 10.8739 12.1956 12.1956 12.8026 12.8026 14.6941 14.6941 k = 0.5000-0.7218-0.5699 ( 2708 PWs) bands (ev): -1.2267 -1.2267 -0.7034 -0.7034 4.0616 4.0616 4.3055 4.3055 5.5858 5.5858 5.8858 5.8858 6.1046 6.1046 6.5953 6.5953 7.2663 7.2663 7.5410 7.5410 7.9148 7.9148 8.1385 8.1385 8.2894 8.2894 8.7946 8.7946 9.0282 9.0282 9.3796 9.3796 10.7711 10.7711 12.2336 12.2336 12.8501 12.8501 14.7893 14.7893 k = 0.5000-0.7103-0.5888 ( 2704 PWs) bands (ev): -1.2215 -1.2215 -0.7003 -0.7003 4.0744 4.0744 4.3167 4.3167 5.6007 5.6007 5.8494 5.8494 6.0755 6.0755 6.6205 6.6205 7.2469 7.2469 7.5267 7.5267 7.9419 7.9419 8.1437 8.1437 8.3189 8.3189 8.7669 8.7669 9.0422 9.0422 9.3395 9.3395 10.6609 10.6609 12.2647 12.2647 12.9085 12.9085 14.9012 14.9012 k = 0.5000-0.6988-0.6076 ( 2702 PWs) bands (ev): -1.2155 -1.2155 -0.6968 -0.6968 4.0895 4.0895 4.3299 4.3299 5.6178 5.6178 5.8069 5.8069 6.0495 6.0495 6.6392 6.6392 7.2321 7.2321 7.5140 7.5140 7.9552 7.9552 8.1554 8.1554 8.3556 8.3556 8.7332 8.7332 9.0545 9.0545 9.3025 9.3025 10.5466 10.5466 12.2879 12.2879 12.9758 12.9758 15.0279 15.0279 k = 0.5000-0.6873-0.6265 ( 2702 PWs) bands (ev): -1.2086 -1.2086 -0.6930 -0.6930 4.1068 4.1068 4.3451 4.3451 5.6366 5.6366 5.7604 5.7604 6.0256 6.0256 6.6498 6.6498 7.2238 7.2238 7.5019 7.5019 7.9562 7.9562 8.1705 8.1705 8.3999 8.3999 8.6936 8.6936 9.0635 9.0635 9.2726 9.2726 10.4308 10.4308 12.3036 12.3036 13.0495 13.0495 15.1671 15.1671 k = 0.5000-0.6758-0.6453 ( 2706 PWs) bands (ev): -1.2008 -1.2008 -0.6889 -0.6889 4.1263 4.1263 4.3624 4.3624 5.6539 5.6539 5.7147 5.7147 6.0026 6.0026 6.6520 6.6520 7.2228 7.2228 7.4898 7.4898 7.9483 7.9483 8.1849 8.1849 8.4491 8.4491 8.6508 8.6508 9.0677 9.0677 9.2526 9.2526 10.3156 10.3156 12.3129 12.3129 13.1267 13.1267 15.3166 15.3166 k = 0.5000-0.6643-0.6641 ( 2708 PWs) bands (ev): -1.1923 -1.1923 -0.6847 -0.6847 4.1480 4.1480 4.3817 4.3817 5.6431 5.6431 5.6975 5.6975 5.9795 5.9795 6.6461 6.6461 7.2284 7.2284 7.4775 7.4775 7.9344 7.9344 8.1959 8.1959 8.4915 8.4915 8.6172 8.6172 9.0665 9.0665 9.2432 9.2432 10.2031 10.2031 12.3169 12.3169 13.2054 13.2054 15.4741 15.4741 k = 0.5000-0.6528-0.6830 ( 2702 PWs) bands (ev): -1.1830 -1.1830 -0.6804 -0.6804 4.1718 4.1718 4.4029 4.4029 5.5968 5.5968 5.7171 5.7171 5.9557 5.9557 6.6333 6.6333 7.2383 7.2383 7.4652 7.4652 7.9161 7.9161 8.2023 8.2023 8.4914 8.4914 8.6300 8.6300 9.0606 9.0606 9.2424 9.2424 10.0953 10.0953 12.3165 12.3165 13.2836 13.2836 15.6367 15.6368 k = 0.5000-0.6413-0.7018 ( 2700 PWs) bands (ev): -1.1730 -1.1730 -0.6761 -0.6761 4.1977 4.1977 4.4262 4.4262 5.5459 5.5459 5.7428 5.7428 5.9305 5.9305 6.6154 6.6154 7.2485 7.2485 7.4547 7.4547 7.8944 7.8944 8.2030 8.2030 8.4542 8.4542 8.6859 8.6859 9.0517 9.0517 9.2470 9.2470 9.9942 9.9942 12.3125 12.3125 13.3601 13.3601 15.8007 15.8007 k = 0.5000-0.6297-0.7207 ( 2700 PWs) bands (ev): -1.1623 -1.1623 -0.6721 -0.6721 4.2257 4.2257 4.4515 4.4515 5.4952 5.4952 5.7701 5.7701 5.9039 5.9039 6.5941 6.5941 7.2533 7.2533 7.4490 7.4490 7.8699 7.8699 8.1968 8.1968 8.4131 8.4131 8.7538 8.7538 9.0409 9.0409 9.2543 9.2543 9.9022 9.9022 12.3053 12.3053 13.4340 13.4340 15.9588 15.9588 k = 0.5000-0.6182-0.7395 ( 2704 PWs) bands (ev): -1.1511 -1.1511 -0.6684 -0.6684 4.2556 4.2556 4.4787 4.4787 5.4458 5.4458 5.7969 5.7969 5.8764 5.8764 6.5710 6.5710 7.2463 7.2463 7.4521 7.4521 7.8436 7.8436 8.1835 8.1835 8.3785 8.3785 8.8226 8.8226 9.0307 9.0307 9.2624 9.2624 9.8213 9.8213 12.2952 12.2952 13.5046 13.5046 16.0945 16.0945 k = 0.5000-0.6067-0.7583 ( 2704 PWs) bands (ev): -1.1393 -1.1393 -0.6651 -0.6651 4.2873 4.2873 4.5079 4.5079 5.3985 5.3985 5.8157 5.8157 5.8542 5.8542 6.5476 6.5476 7.2245 7.2245 7.4647 7.4647 7.8170 7.8170 8.1640 8.1640 8.3524 8.3524 8.8805 8.8805 9.0295 9.0295 9.2705 9.2705 9.7536 9.7536 12.2826 12.2826 13.5714 13.5714 16.1669 16.1669 k = 0.5000-0.5952-0.7772 ( 2696 PWs) bands (ev): -1.1270 -1.1270 -0.6624 -0.6624 4.3207 4.3207 4.5389 4.5389 5.3539 5.3539 5.7992 5.7992 5.8636 5.8636 6.5251 6.5251 7.1893 7.1893 7.4833 7.4833 7.7925 7.7925 8.1408 8.1408 8.3327 8.3327 8.9042 8.9042 9.0593 9.0593 9.2787 9.2787 9.6998 9.6998 12.2677 12.2677 13.6342 13.6342 16.1302 16.1302 k = 0.5000-0.5837-0.7960 ( 2702 PWs) bands (ev): -1.1144 -1.1144 -0.6604 -0.6604 4.3558 4.3558 4.5719 4.5719 5.3123 5.3123 5.7647 5.7647 5.8858 5.8858 6.5048 6.5048 7.1440 7.1440 7.5022 7.5022 7.7736 7.7736 8.1158 8.1158 8.3167 8.3167 8.8918 8.8918 9.1217 9.1217 9.2876 9.2876 9.6595 9.6595 12.2505 12.2505 13.6929 13.6929 16.0134 16.0134 k = 0.5000-0.5722-0.8149 ( 2704 PWs) bands (ev): -1.1014 -1.1014 -0.6593 -0.6593 4.3923 4.3923 4.6067 4.6067 5.2743 5.2743 5.7251 5.7251 5.9064 5.9064 6.4880 6.4880 7.0920 7.0920 7.5158 7.5158 7.7647 7.7647 8.0894 8.0894 8.3024 8.3024 8.8646 8.8646 9.1959 9.1959 9.2993 9.2993 9.6311 9.6311 12.2311 12.2311 13.7473 13.7473 15.8645 15.8645 k = 0.5000-0.5607-0.8337 ( 2702 PWs) bands (ev): -1.0882 -1.0882 -0.6592 -0.6592 4.4300 4.4300 4.6433 4.6433 5.2403 5.2403 5.6818 5.6818 5.9223 5.9223 6.4759 6.4759 7.0360 7.0360 7.5196 7.5196 7.7689 7.7689 8.0602 8.0602 8.2895 8.2895 8.8341 8.8341 9.2647 9.2647 9.3221 9.3221 9.6124 9.6124 12.2097 12.2097 13.7974 13.7974 15.7045 15.7045 k = 0.5000-0.5492-0.8525 ( 2700 PWs) bands (ev): -1.0749 -1.0749 -0.6602 -0.6602 4.4687 4.4687 4.6815 4.6815 5.2108 5.2108 5.6348 5.6348 5.9320 5.9320 6.4694 6.4694 6.9787 6.9787 7.5129 7.5129 7.7858 7.7858 8.0268 8.0268 8.2788 8.2788 8.8054 8.8054 9.3005 9.3005 9.3798 9.3798 9.6021 9.6021 12.1864 12.1864 13.8434 13.8434 15.5411 15.5411 k = 0.5000-0.5377-0.8714 ( 2700 PWs) bands (ev): -1.0616 -1.0616 -0.6625 -0.6625 4.5080 4.5080 4.7214 4.7214 5.1862 5.1862 5.5842 5.5842 5.9344 5.9344 6.4689 6.4689 6.9222 6.9222 7.4982 7.4982 7.8110 7.8110 7.9888 7.9888 8.2717 8.2717 8.7815 8.7815 9.3184 9.3184 9.4523 9.4523 9.6018 9.6018 12.1613 12.1613 13.8852 13.8852 15.3777 15.3777 k = 0.5000-0.5262-0.8902 ( 2700 PWs) bands (ev): -1.0483 -1.0483 -0.6662 -0.6662 4.5475 4.5475 4.7627 4.7627 5.1669 5.1669 5.5302 5.5302 5.9295 5.9295 6.4739 6.4739 6.8682 6.8682 7.4787 7.4787 7.8364 7.8364 7.9502 7.9502 8.2692 8.2692 8.7635 8.7635 9.3340 9.3340 9.5088 9.5088 9.6244 9.6244 12.1344 12.1344 13.9230 13.9230 15.2162 15.2162 k = 0.5000-0.5147-0.9091 ( 2696 PWs) bands (ev): -1.0353 -1.0353 -0.6713 -0.6713 4.5869 4.5869 4.8053 4.8053 5.1533 5.1533 5.4731 5.4731 5.9179 5.9179 6.4831 6.4831 6.8181 6.8181 7.4563 7.4563 7.8404 7.8404 7.9313 7.9313 8.2719 8.2719 8.7517 8.7517 9.3497 9.3497 9.5305 9.5305 9.6846 9.6846 12.1060 12.1060 13.9570 13.9570 15.0576 15.0576 k = 0.5000-0.5032-0.9279 ( 2702 PWs) bands (ev): -1.0225 -1.0225 -0.6781 -0.6781 4.6256 4.6256 4.8489 4.8489 5.1455 5.1455 5.4139 5.4139 5.9009 5.9009 6.4943 6.4943 6.7727 6.7727 7.4318 7.4318 7.8060 7.8060 7.9500 7.9500 8.2794 8.2794 8.7458 8.7458 9.3656 9.3656 9.5329 9.5329 9.7654 9.7654 12.0761 12.0761 13.9873 13.9873 14.9026 14.9026 k = 0.5000-0.4917-0.9467 ( 2702 PWs) bands (ev): -1.0103 -1.0103 -0.6866 -0.6866 4.6629 4.6629 4.8930 4.8930 5.1426 5.1426 5.3545 5.3545 5.8802 5.8802 6.5050 6.5050 6.7326 6.7326 7.4047 7.4047 7.7596 7.7596 7.9823 7.9823 8.2914 8.2914 8.7450 8.7450 9.3815 9.3815 9.5294 9.5294 9.8527 9.8527 12.0450 12.0450 14.0143 14.0143 14.7519 14.7519 k = 0.5000-0.4802-0.9656 ( 2708 PWs) bands (ev): -0.9986 -0.9986 -0.6968 -0.6968 4.6986 4.6986 4.9373 4.9373 5.1406 5.1406 5.3002 5.3002 5.8572 5.8572 6.5126 6.5126 6.6982 6.6982 7.3734 7.3734 7.7167 7.7167 8.0167 8.0167 8.3072 8.3072 8.7491 8.7491 9.3969 9.3969 9.5241 9.5241 9.9427 9.9427 12.0128 12.0128 14.0379 14.0379 14.6061 14.6061 k = 0.5000-0.4687-0.9844 ( 2710 PWs) bands (ev): -0.9877 -0.9877 -0.7089 -0.7089 4.7320 4.7320 4.9805 4.9805 5.1278 5.1278 5.2647 5.2647 5.8334 5.8334 6.5151 6.5151 6.6691 6.6691 7.3359 7.3359 7.6841 7.6841 8.0499 8.0499 8.3260 8.3260 8.7574 8.7574 9.4107 9.4107 9.5191 9.5191 10.0338 10.0338 11.9798 11.9798 14.0581 14.0581 14.4662 14.4662 k = 0.5000-0.4572-1.0033 ( 2700 PWs) bands (ev): -0.9777 -0.9777 -0.7227 -0.7227 4.7629 4.7629 5.0187 5.0187 5.0941 5.0941 5.2630 5.2630 5.8098 5.8098 6.5115 6.5115 6.6446 6.6446 7.2910 7.2910 7.6659 7.6659 8.0811 8.0811 8.3467 8.3467 8.7698 8.7698 9.4215 9.4215 9.5164 9.5164 10.1254 10.1254 11.9463 11.9463 14.0730 14.0730 14.3348 14.3348 k = 0.5000-0.4457-1.0221 ( 2698 PWs) bands (ev): -0.9688 -0.9688 -0.7384 -0.7384 4.7905 4.7905 5.0146 5.0146 5.0850 5.0850 5.2874 5.2874 5.7874 5.7874 6.5020 6.5020 6.6229 6.6229 7.2395 7.2395 7.6630 7.6630 8.1097 8.1097 8.3681 8.3681 8.7859 8.7859 9.4275 9.4275 9.5186 9.5186 10.2173 10.2173 11.9125 11.9125 14.0734 14.0734 14.2218 14.2218 k = 0.5000-0.4342-1.0410 ( 2700 PWs) bands (ev): -0.9611 -0.9611 -0.7559 -0.7559 4.8120 4.8120 4.9639 4.9639 5.1196 5.1196 5.3264 5.3264 5.7670 5.7670 6.4879 6.4879 6.6022 6.6022 7.1833 7.1833 7.6738 7.6738 8.1360 8.1360 8.3890 8.3890 8.8053 8.8053 9.4285 9.4285 9.5266 9.5266 10.3090 10.3090 11.8787 11.8787 14.0211 14.0211 14.1663 14.1663 k = 0.8137-0.3422-0.8619 ( 2700 PWs) bands (ev): -0.9611 -0.9611 -0.7559 -0.7559 4.8120 4.8120 4.9639 4.9639 5.1196 5.1196 5.3264 5.3264 5.7670 5.7670 6.4879 6.4879 6.6022 6.6022 7.1833 7.1833 7.6738 7.6738 8.1360 8.1360 8.3890 8.3890 8.8053 8.8053 9.4285 9.4285 9.5266 9.5266 10.3090 10.3090 11.8787 11.8787 14.0211 14.0211 14.1663 14.1663 k = 0.8074-0.3325-0.8429 ( 2692 PWs) bands (ev): -0.9548 -0.9548 -0.7754 -0.7754 4.8147 4.8147 4.9238 4.9238 5.1585 5.1585 5.3750 5.3750 5.7492 5.7492 6.4697 6.4697 6.5815 6.5815 7.1241 7.1241 7.6963 7.6963 8.1601 8.1601 8.4085 8.4085 8.8277 8.8277 9.4264 9.4264 9.5396 9.5396 10.4014 10.4014 11.8450 11.8450 13.9188 13.9188 14.1652 14.1652 k = 0.8011-0.3227-0.8239 ( 2694 PWs) bands (ev): -0.9502 -0.9502 -0.7966 -0.7966 4.7787 4.7787 4.9220 4.9220 5.1961 5.1961 5.4302 5.4302 5.7349 5.7349 6.4471 6.4471 6.5620 6.5620 7.0646 7.0646 7.7275 7.7275 8.1821 8.1821 8.4258 8.4258 8.8517 8.8517 9.4243 9.4243 9.5560 9.5560 10.4932 10.4932 11.8120 11.8120 13.8092 13.8092 14.1778 14.1778 k = 0.7948-0.3129-0.8049 ( 2700 PWs) bands (ev): -0.9476 -0.9476 -0.8192 -0.8192 4.7219 4.7219 4.9433 4.9433 5.2307 5.2307 5.4901 5.4901 5.7250 5.7250 6.4191 6.4191 6.5458 6.5458 7.0061 7.0061 7.7649 7.7649 8.2018 8.2018 8.4407 8.4407 8.8759 8.8759 9.4249 9.4249 9.5746 9.5746 10.5842 10.5842 11.7802 11.7802 13.7027 13.7027 14.1943 14.1943 k = 0.7886-0.3031-0.7858 ( 2702 PWs) bands (ev): -0.9473 -0.9473 -0.8431 -0.8431 4.6612 4.6612 4.9723 4.9723 5.2613 5.2613 5.5528 5.5528 5.7208 5.7208 6.3850 6.3850 6.5349 6.5349 6.9494 6.9494 7.8058 7.8058 8.2187 8.2187 8.4541 8.4541 8.8988 8.8988 9.4304 9.4304 9.5947 9.5947 10.6742 10.6742 11.7500 11.7500 13.6018 13.6018 14.2129 14.2129 k = 0.7823-0.2934-0.7668 ( 2700 PWs) bands (ev): -0.9500 -0.9500 -0.8677 -0.8677 4.6016 4.6016 5.0047 5.0047 5.2870 5.2870 5.6147 5.6147 5.7252 5.7252 6.3455 6.3455 6.5301 6.5301 6.8952 6.8952 7.8478 7.8478 8.2319 8.2319 8.4675 8.4675 8.9188 8.9188 9.4426 9.4426 9.6161 9.6161 10.7630 10.7630 11.7218 11.7218 13.5075 13.5075 14.2334 14.2334 k = 0.7760-0.2836-0.7478 ( 2700 PWs) bands (ev): -0.9567 -0.9567 -0.8919 -0.8919 4.5450 4.5450 5.0394 5.0394 5.3072 5.3072 5.6656 5.6656 5.7476 5.7476 6.3022 6.3022 6.5313 6.5313 6.8441 6.8441 7.8889 7.8889 8.2396 8.2396 8.4830 8.4830 8.9351 8.9351 9.4621 9.4621 9.6388 9.6388 10.8502 10.8502 11.6964 11.6964 13.4202 13.4202 14.2556 14.2556 k = 0.7697-0.2738-0.7287 ( 2700 PWs) bands (ev): -0.9692 -0.9692 -0.9139 -0.9139 4.4922 4.4922 5.0756 5.0756 5.3219 5.3219 5.6931 5.6931 5.7990 5.7990 6.2569 6.2569 6.5376 6.5376 6.7971 6.7971 7.9271 7.9271 8.2402 8.2402 8.5031 8.5031 8.9475 8.9475 9.4889 9.4889 9.6630 9.6630 10.9355 10.9355 11.6742 11.6742 13.3404 13.3404 14.2799 14.2799 k = 0.7635-0.2640-0.7097 ( 2700 PWs) bands (ev): -0.9891 -0.9891 -0.9321 -0.9321 4.4439 4.4439 5.1126 5.1126 5.3316 5.3316 5.7078 5.7078 5.8669 5.8669 6.2115 6.2115 6.5472 6.5472 6.7562 6.7562 7.9609 7.9609 8.2327 8.2327 8.5292 8.5292 8.9565 8.9565 9.5219 9.5219 9.6890 9.6890 11.0184 11.0184 11.6561 11.6561 13.2684 13.2684 14.3062 14.3062 k = 0.7572-0.2542-0.6907 ( 2700 PWs) bands (ev): -1.0154 -1.0154 -0.9474 -0.9474 4.4005 4.4005 5.1496 5.1496 5.3374 5.3374 5.7188 5.7188 5.9394 5.9394 6.1685 6.1685 6.5555 6.5555 6.7262 6.7262 7.9894 7.9894 8.2171 8.2171 8.5616 8.5616 8.9631 8.9631 9.5597 9.5597 9.7170 9.7170 11.0985 11.0985 11.6429 11.6429 13.2046 13.2046 14.3346 14.3346 k = 0.7509-0.2445-0.6717 ( 2702 PWs) bands (ev): -1.0458 -1.0458 -0.9622 -0.9622 4.3623 4.3623 5.1855 5.1855 5.3404 5.3404 5.7275 5.7275 6.0092 6.0092 6.1327 6.1327 6.5542 6.5542 6.7155 6.7155 8.0120 8.0120 8.1946 8.1946 8.5989 8.5989 8.9684 8.9684 9.6006 9.6006 9.7472 9.7472 11.1751 11.1751 11.6357 11.6357 13.1493 13.1493 14.3654 14.3654 k = 0.7447-0.2347-0.6526 ( 2702 PWs) bands (ev): -1.0786 -1.0786 -0.9779 -0.9779 4.3295 4.3295 5.2185 5.2185 5.3419 5.3419 5.7339 5.7339 6.0494 6.0494 6.1306 6.1306 6.5387 6.5387 6.7295 6.7295 8.0283 8.0283 8.1673 8.1673 8.6394 8.6394 8.9732 8.9732 9.6433 9.6433 9.7795 9.7795 11.2475 11.2475 11.6356 11.6356 13.1026 13.1026 14.3985 14.3985 k = 0.7384-0.2249-0.6336 ( 2702 PWs) bands (ev): -1.1131 -1.1131 -0.9953 -0.9953 4.3024 4.3024 5.2466 5.2466 5.3434 5.3434 5.7376 5.7376 6.0354 6.0354 6.1855 6.1855 6.5155 6.5155 6.7631 6.7631 8.0372 8.0372 8.1382 8.1382 8.6810 8.6810 8.9784 8.9784 9.6868 9.6868 9.8138 9.8138 11.3146 11.3146 11.6439 11.6439 13.0649 13.0649 14.4340 14.4340 k = 0.7321-0.2151-0.6146 ( 2702 PWs) bands (ev): -1.1487 -1.1487 -1.0145 -1.0145 4.2809 4.2809 5.2672 5.2672 5.3462 5.3462 5.7390 5.7390 6.0136 6.0136 6.2471 6.2471 6.4954 6.4954 6.8096 6.8096 8.0355 8.0355 8.1127 8.1127 8.7217 8.7217 8.9847 8.9847 9.7304 9.7304 9.8495 9.8495 11.3759 11.3759 11.6618 11.6618 13.0364 13.0364 14.4718 14.4718 k = 0.7258-0.2054-0.5955 ( 2698 PWs) bands (ev): -1.1851 -1.1851 -1.0358 -1.0358 4.2652 4.2652 5.2789 5.2789 5.3504 5.3504 5.7383 5.7383 5.9972 5.9972 6.2917 6.2917 6.4928 6.4928 6.8650 6.8650 8.0192 8.0192 8.0971 8.0971 8.7597 8.7597 8.9927 8.9927 9.7733 9.7733 9.8863 9.8863 11.4312 11.4312 11.6897 11.6897 13.0171 13.0171 14.5121 14.5121 k = 0.7196-0.1956-0.5765 ( 2704 PWs) bands (ev): -1.2221 -1.2221 -1.0592 -1.0592 4.2553 4.2553 5.2829 5.2829 5.3537 5.3537 5.7363 5.7363 5.9886 5.9886 6.3048 6.3048 6.5208 6.5208 6.9272 6.9272 7.9916 7.9916 8.0904 8.0904 8.7935 8.7935 9.0029 9.0029 9.8145 9.8145 9.9242 9.9242 11.4818 11.4818 11.7268 11.7268 13.0073 13.0073 14.5548 14.5548 k = 0.7133-0.1858-0.5575 ( 2712 PWs) bands (ev): -1.2595 -1.2595 -1.0846 -1.0846 4.2510 4.2510 5.2817 5.2817 5.3528 5.3528 5.7334 5.7334 5.9879 5.9879 6.2935 6.2935 6.5719 6.5719 6.9951 6.9951 7.9607 7.9607 8.0869 8.0869 8.8223 8.8223 9.0156 9.0156 9.8525 9.8525 9.9639 9.9639 11.5299 11.5299 11.7709 11.7709 13.0069 13.0069 14.5997 14.5997 k = 0.7070-0.1760-0.5385 ( 2708 PWs) bands (ev): -1.2972 -1.2972 -1.1120 -1.1120 4.2522 4.2522 5.2770 5.2770 5.3467 5.3467 5.7295 5.7295 5.9936 5.9936 6.2736 6.2736 6.6301 6.6301 7.0679 7.0679 7.9315 7.9315 8.0843 8.0843 8.8458 8.8458 9.0310 9.0310 9.8851 9.8851 10.0064 10.0064 11.5779 11.5779 11.8195 11.8195 13.0158 13.0158 14.6470 14.6470 k = 0.7007-0.1663-0.5194 ( 2700 PWs) bands (ev): -1.3350 -1.3350 -1.1411 -1.1411 4.2589 4.2589 5.2693 5.2693 5.3361 5.3361 5.7244 5.7244 6.0025 6.0025 6.2548 6.2548 6.6860 6.6860 7.1449 7.1449 7.9069 7.9069 8.0822 8.0822 8.8642 8.8642 9.0486 9.0486 9.9112 9.9112 10.0523 10.0523 11.6279 11.6279 11.8707 11.8707 13.0339 13.0339 14.6964 14.6964 k = 0.6945-0.1565-0.5004 ( 2702 PWs) bands (ev): -1.3727 -1.3727 -1.1718 -1.1718 4.2708 4.2708 5.2581 5.2581 5.3236 5.3236 5.7180 5.7180 6.0093 6.0093 6.2433 6.2433 6.7350 6.7350 7.2255 7.2255 7.8887 7.8887 8.0815 8.0815 8.8784 8.8784 9.0679 9.0679 9.9306 9.9306 10.1010 10.1010 11.6809 11.6809 11.9231 11.9231 13.0608 13.0608 14.7481 14.7481 k = 0.6882-0.1467-0.4814 ( 2710 PWs) bands (ev): -1.4103 -1.4103 -1.2040 -1.2040 4.2877 4.2877 5.2426 5.2426 5.3116 5.3116 5.7101 5.7101 6.0089 6.0089 6.2438 6.2438 6.7744 6.7744 7.3089 7.3089 7.8778 7.8778 8.0837 8.0837 8.8894 8.8894 9.0885 9.0885 9.9440 9.9440 10.1515 10.1515 11.7373 11.7373 11.9758 11.9758 13.0961 13.0961 14.8018 14.8018 k = 0.6819-0.1369-0.4623 ( 2710 PWs) bands (ev): -1.4476 -1.4476 -1.2375 -1.2375 4.3093 4.3093 5.2227 5.2227 5.3017 5.3017 5.7008 5.7008 5.9988 5.9988 6.2572 6.2572 6.8031 6.8031 7.3936 7.3936 7.8745 7.8745 8.0909 8.0909 8.8981 8.8981 9.1099 9.1099 9.9524 9.9524 10.2026 10.2026 11.7969 11.7969 12.0286 12.0286 13.1393 13.1393 14.8577 14.8577 k = 0.6757-0.1271-0.4433 ( 2710 PWs) bands (ev): -1.4845 -1.4845 -1.2720 -1.2720 4.3355 4.3355 5.1997 5.1997 5.2939 5.2939 5.6902 5.6902 5.9805 5.9805 6.2801 6.2801 6.8217 6.8217 7.4772 7.4772 7.8782 7.8782 8.1052 8.1052 8.9053 8.9053 9.1320 9.1320 9.9569 9.9569 10.2533 10.2533 11.8590 11.8590 12.0814 12.0814 13.1897 13.1897 14.9157 14.9157 k = 0.6694-0.1174-0.4243 ( 2710 PWs) bands (ev): -1.5209 -1.5209 -1.3075 -1.3075 4.3658 4.3658 5.1749 5.1749 5.2878 5.2878 5.6785 5.6785 5.9573 5.9573 6.3074 6.3074 6.8320 6.8320 7.5556 7.5556 7.8895 7.8895 8.1288 8.1288 8.9115 8.9115 9.1549 9.1549 9.9586 9.9586 10.3028 10.3028 11.9229 11.9229 12.1343 12.1343 13.2467 13.2467 14.9758 14.9758 k = 0.6631-0.1076-0.4052 ( 2710 PWs) bands (ev): -1.5567 -1.5567 -1.3436 -1.3436 4.3999 4.3999 5.1495 5.1495 5.2827 5.2827 5.6657 5.6657 5.9316 5.9316 6.3344 6.3344 6.8372 6.8372 7.6226 7.6226 7.9112 7.9112 8.1625 8.1625 8.9173 8.9173 9.1789 9.1789 9.9585 9.9585 10.3509 10.3509 11.9874 11.9874 12.1873 12.1873 13.3094 13.3094 15.0381 15.0381 k = 0.6568-0.0978-0.3862 ( 2712 PWs) bands (ev): -1.5918 -1.5918 -1.3801 -1.3801 4.4375 4.4375 5.1243 5.1243 5.2784 5.2784 5.6518 5.6518 5.9052 5.9052 6.3569 6.3569 6.8412 6.8412 7.6707 7.6707 7.9482 7.9482 8.2060 8.2060 8.9232 8.9232 9.2040 9.2040 9.9577 9.9577 10.3973 10.3973 12.0516 12.0516 12.2407 12.2407 13.3772 13.3772 15.1027 15.1027 k = 0.6506-0.0880-0.3672 ( 2714 PWs) bands (ev): -1.6261 -1.6261 -1.4169 -1.4169 4.4781 4.4781 5.1000 5.1000 5.2747 5.2747 5.6368 5.6368 5.8791 5.8791 6.3718 6.3718 6.8476 6.8476 7.6972 7.6972 8.0012 8.0012 8.2577 8.2577 8.9296 8.9296 9.2305 9.2305 9.9574 9.9574 10.4423 10.4423 12.1143 12.1143 12.2945 12.2945 13.4491 13.4491 15.1698 15.1698 k = 0.6443-0.0783-0.3482 ( 2714 PWs) bands (ev): -1.6596 -1.6596 -1.4538 -1.4538 4.5213 4.5213 5.0769 5.0769 5.2715 5.2715 5.6207 5.6207 5.8541 5.8541 6.3769 6.3769 6.8595 6.8595 7.7072 7.7072 8.0640 8.0640 8.3157 8.3157 8.9371 8.9371 9.2584 9.2584 9.9590 9.9590 10.4862 10.4862 12.1745 12.1745 12.3485 12.3485 13.5243 13.5243 15.2394 15.2394 k = 0.6380-0.0685-0.3291 ( 2716 PWs) bands (ev): -1.6921 -1.6921 -1.4905 -1.4905 4.5666 4.5666 5.0552 5.0552 5.2687 5.2687 5.6034 5.6034 5.8306 5.8306 6.3716 6.3716 6.8779 6.8779 7.7072 7.7072 8.1291 8.1291 8.3775 8.3775 8.9463 8.9463 9.2875 9.2875 9.9637 9.9637 10.5298 10.5298 12.2316 12.2316 12.4026 12.4026 13.6016 13.6016 15.3117 15.3117 k = 0.6317-0.0587-0.3101 ( 2716 PWs) bands (ev): -1.7237 -1.7237 -1.5269 -1.5269 4.6136 4.6136 5.0353 5.0353 5.2665 5.2665 5.5849 5.5849 5.8089 5.8089 6.3571 6.3571 6.9024 6.9024 7.7023 7.7023 8.1914 8.1914 8.4402 8.4402 8.9583 8.9583 9.3174 9.3174 9.9731 9.9731 10.5740 10.5740 12.2849 12.2849 12.4562 12.4562 13.6800 13.6800 15.3869 15.3869 k = 0.6255-0.0489-0.2911 ( 2722 PWs) bands (ev): -1.7541 -1.7541 -1.5628 -1.5628 4.6615 4.6615 5.0172 5.0172 5.2649 5.2649 5.5652 5.5652 5.7892 5.7892 6.3355 6.3355 6.9312 6.9312 7.6954 7.6954 8.2483 8.2483 8.5001 8.5001 8.9737 8.9737 9.3474 9.3474 9.9889 9.9889 10.6199 10.6199 12.3342 12.3342 12.5087 12.5087 13.7583 13.7583 15.4650 15.4650 k = 0.6192-0.0392-0.2720 ( 2718 PWs) bands (ev): -1.7835 -1.7835 -1.5979 -1.5979 4.7097 4.7097 5.0010 5.0010 5.2640 5.2640 5.5445 5.5445 5.7713 5.7713 6.3090 6.3090 6.9625 6.9625 7.6885 7.6885 8.2990 8.2990 8.5534 8.5534 8.9932 8.9932 9.3767 9.3767 10.0128 10.0128 10.6688 10.6688 12.3797 12.3797 12.5591 12.5591 13.8351 13.8351 15.5460 15.5460 k = 0.6129-0.0294-0.2530 ( 2712 PWs) bands (ev): -1.8116 -1.8116 -1.6322 -1.6322 4.7574 4.7574 4.9870 4.9870 5.2641 5.2641 5.5230 5.5230 5.7551 5.7551 6.2797 6.2797 6.9942 6.9942 7.6830 7.6830 8.3437 8.3437 8.5973 8.5973 9.0167 9.0167 9.4042 9.4042 10.0466 10.0466 10.7219 10.7219 12.4214 12.4214 12.6068 12.6068 13.9089 13.9089 15.6296 15.6296 k = 0.6066-0.0196-0.2340 ( 2706 PWs) bands (ev): -1.8385 -1.8385 -1.6655 -1.6655 4.8037 4.8037 4.9751 4.9751 5.2654 5.2654 5.5009 5.5009 5.7406 5.7406 6.2492 6.2492 7.0247 7.0247 7.6800 7.6800 8.3827 8.3827 8.6303 8.6303 9.0428 9.0428 9.4289 9.4289 10.0916 10.0916 10.7805 10.7805 12.4594 12.4594 12.6510 12.6510 13.9786 13.9786 15.7153 15.7153 k = 0.6004-0.0098-0.2150 ( 2706 PWs) bands (ev): -1.8640 -1.8640 -1.6977 -1.6977 4.8474 4.8474 4.9658 4.9658 5.2683 5.2683 5.4785 5.4785 5.7276 5.7276 6.2187 6.2187 7.0530 7.0530 7.6803 7.6803 8.4167 8.4167 8.6527 8.6527 9.0692 9.0692 9.4499 9.4499 10.1487 10.1487 10.8455 10.8455 12.4941 12.4941 12.6910 12.6910 14.0426 14.0426 15.8018 15.8018 k = 0.5941-0.0000-0.1959 ( 2710 PWs) bands (ev): -1.8882 -1.8882 -1.7286 -1.7286 4.8867 4.8867 4.9597 4.9597 5.2728 5.2728 5.4563 5.4563 5.7159 5.7159 6.1893 6.1893 7.0779 7.0779 7.6844 7.6844 8.4463 8.4463 8.6659 8.6659 9.0934 9.0934 9.4662 9.4662 10.2179 10.2179 10.9175 10.9175 12.5255 12.5255 12.7265 12.7265 14.0999 14.0999 15.8867 15.8867 k = 0.5878 0.0097-0.1769 ( 2714 PWs) bands (ev): -1.9111 -1.9111 -1.7580 -1.7580 4.9178 4.9178 4.9595 4.9595 5.2788 5.2788 5.4349 5.4349 5.7057 5.7057 6.1616 6.1616 7.0990 7.0990 7.6929 7.6929 8.4723 8.4723 8.6717 8.6717 9.1139 9.1139 9.4775 9.4775 10.2983 10.2983 10.9967 10.9967 12.5538 12.5538 12.7571 12.7571 14.1497 14.1497 15.9642 15.9642 k = 0.5816 0.0195-0.1579 ( 2710 PWs) bands (ev): -1.9325 -1.9325 -1.7859 -1.7859 4.9327 4.9327 4.9726 4.9726 5.2856 5.2856 5.4154 5.4154 5.6971 5.6971 6.1360 6.1360 7.1162 7.1162 7.7055 7.7055 8.4951 8.4951 8.6716 8.6716 9.1300 9.1300 9.4834 9.4834 10.3884 10.3884 11.0832 11.0832 12.5792 12.5792 12.7826 12.7826 14.1915 14.1915 16.0222 16.0222 k = 0.5753 0.0293-0.1388 ( 2708 PWs) bands (ev): -1.9524 -1.9524 -1.8122 -1.8122 4.9362 4.9362 4.9935 4.9935 5.2909 5.2909 5.3996 5.3996 5.6905 5.6905 6.1129 6.1129 7.1294 7.1294 7.7222 7.7222 8.5151 8.5151 8.6667 8.6667 9.1419 9.1419 9.4840 9.4840 10.4862 10.4862 11.1763 11.1763 12.6017 12.6017 12.8028 12.8028 14.2253 14.2253 16.0434 16.0434 k = 0.5690 0.0391-0.1198 ( 2704 PWs) bands (ev): -1.9709 -1.9709 -1.8367 -1.8367 4.9381 4.9381 5.0124 5.0124 5.2910 5.2910 5.3905 5.3905 5.6866 5.6866 6.0923 6.0923 7.1393 7.1393 7.7423 7.7423 8.5328 8.5328 8.6580 8.6580 9.1504 9.1504 9.4797 9.4797 10.5893 10.5893 11.2754 11.2754 12.6215 12.6215 12.8174 12.8174 14.2514 14.2514 16.0241 16.0241 k = 0.5627 0.0488-0.1008 ( 2706 PWs) bands (ev): -1.9878 -1.9878 -1.8594 -1.8594 4.9410 4.9410 5.0273 5.0273 5.2829 5.2829 5.3895 5.3895 5.6858 5.6858 6.0742 6.0742 7.1463 7.1463 7.7652 7.7652 8.5484 8.5484 8.6463 8.6463 9.1563 9.1563 9.4712 9.4712 10.6953 10.6953 11.3795 11.3795 12.6386 12.6386 12.8264 12.8264 14.2706 14.2706 15.9735 15.9735 k = 0.5565 0.0586-0.0818 ( 2706 PWs) bands (ev): -2.0031 -2.0031 -1.8802 -1.8802 4.9454 4.9454 5.0384 5.0384 5.2679 5.2679 5.3943 5.3943 5.6889 5.6889 6.0584 6.0584 7.1510 7.1510 7.7901 7.7901 8.5616 8.5616 8.6325 8.6325 9.1608 9.1608 9.4589 9.4589 10.8018 10.8018 11.4875 11.4875 12.6532 12.6532 12.8296 12.8296 14.2836 14.2836 15.8988 15.8988 k = 0.5502 0.0684-0.0627 ( 2702 PWs) bands (ev): -2.0169 -2.0169 -1.8990 -1.8990 4.9515 4.9515 5.0464 5.0464 5.2487 5.2487 5.4006 5.4006 5.6959 5.6959 6.0447 6.0447 7.1541 7.1541 7.8162 7.8162 8.5714 8.5714 8.6182 8.6182 9.1646 9.1646 9.4439 9.4439 10.9064 10.9064 11.5981 11.5981 12.6652 12.6652 12.8268 12.8268 14.2917 14.2917 15.8056 15.8056 k = 0.5439 0.0782-0.0437 ( 2692 PWs) bands (ev): -2.0291 -2.0291 -1.9158 -1.9158 4.9592 4.9592 5.0520 5.0520 5.2274 5.2274 5.4061 5.4061 5.7064 5.7064 6.0327 6.0327 7.1560 7.1560 7.8428 7.8428 8.5736 8.5736 8.6086 8.6086 9.1685 9.1685 9.4267 9.4267 11.0068 11.0068 11.7101 11.7101 12.6745 12.6745 12.8177 12.8177 14.2957 14.2957 15.7026 15.7026 k = 0.5376 0.0880-0.0247 ( 2692 PWs) bands (ev): -2.0397 -2.0397 -1.9304 -1.9304 4.9685 4.9685 5.0560 5.0560 5.2052 5.2052 5.4096 5.4096 5.7196 5.7196 6.0224 6.0224 7.1572 7.1572 7.8691 7.8691 8.5632 8.5632 8.6091 8.6091 9.1730 9.1730 9.4084 9.4084 11.1006 11.1006 11.8219 11.8219 12.6807 12.6807 12.8025 12.8025 14.2969 14.2969 15.5986 15.5986 k = 0.5314 0.0977-0.0056 ( 2686 PWs) bands (ev): -2.0487 -2.0487 -1.9429 -1.9429 4.9792 4.9792 5.0589 5.0589 5.1828 5.1828 5.4114 5.4114 5.7341 5.7341 6.0134 6.0134 7.1578 7.1578 7.8941 7.8941 8.5464 8.5464 8.6145 8.6145 9.1782 9.1782 9.3897 9.3897 11.1853 11.1853 11.9318 11.9318 12.6830 12.6830 12.7821 12.7821 14.2963 14.2963 15.5008 15.5008 k = 0.5251 0.1075 0.0134 ( 2686 PWs) bands (ev): -2.0561 -2.0561 -1.9531 -1.9531 4.9910 4.9910 5.0614 5.0614 5.1606 5.1606 5.4118 5.4118 5.7484 5.7484 6.0058 6.0058 7.1582 7.1582 7.9169 7.9169 8.5287 8.5287 8.6204 8.6204 9.1843 9.1843 9.3714 9.3714 11.2588 11.2588 12.0378 12.0378 12.6783 12.6783 12.7593 12.7593 14.2946 14.2946 15.4141 15.4141 k = 0.5188 0.1173 0.0324 ( 2688 PWs) bands (ev): -2.0618 -2.0618 -1.9612 -1.9612 5.0032 5.0032 5.0639 5.0639 5.1392 5.1392 5.4114 5.4114 5.7613 5.7613 5.9995 5.9995 7.1584 7.1584 7.9365 7.9365 8.5125 8.5125 8.6254 8.6254 9.1909 9.1909 9.3547 9.3547 11.3187 11.3187 12.1372 12.1372 12.6607 12.6607 12.7410 12.7410 14.2927 14.2927 15.3423 15.3423 k = 0.5125 0.1271 0.0514 ( 2694 PWs) bands (ev): -2.0659 -2.0659 -1.9669 -1.9669 5.0147 5.0147 5.0676 5.0676 5.1190 5.1190 5.4108 5.4108 5.7715 5.7715 5.9948 5.9948 7.1585 7.1585 7.9517 7.9517 8.4995 8.4995 8.6291 8.6291 9.1971 9.1971 9.3409 9.3409 11.3631 11.3631 12.2255 12.2255 12.6284 12.6285 12.7317 12.7317 14.2911 14.2911 15.2885 15.2885 k = 0.5063 0.1368 0.0705 ( 2690 PWs) bands (ev): -2.0684 -2.0684 -1.9704 -1.9704 5.0234 5.0234 5.0741 5.0741 5.1008 5.1008 5.4103 5.4103 5.7781 5.7781 5.9918 5.9918 7.1586 7.1586 7.9613 7.9613 8.4910 8.4910 8.6313 8.6313 9.2018 9.2018 9.3315 9.3315 11.3905 11.3905 12.2935 12.2935 12.5926 12.5926 12.7282 12.7282 14.2900 14.2900 15.2551 15.2551 k = 0.5000 0.1466 0.0895 ( 2690 PWs) bands (ev): -2.0692 -2.0692 -1.9715 -1.9715 5.0267 5.0267 5.0828 5.0828 5.0878 5.0878 5.4101 5.4101 5.7803 5.7803 5.9908 5.9908 7.1586 7.1586 7.9646 7.9646 8.4881 8.4881 8.6321 8.6321 9.2036 9.2036 9.3281 9.3281 11.3997 11.3997 12.3215 12.3215 12.5751 12.5751 12.7273 12.7273 14.2896 14.2896 15.2438 15.2438 k = 0.5000 0.1466 0.0895 ( 2690 PWs) bands (ev): -2.0692 -2.0692 -1.9715 -1.9715 5.0267 5.0267 5.0828 5.0828 5.0878 5.0878 5.4101 5.4101 5.7803 5.7803 5.9908 5.9908 7.1586 7.1586 7.9646 7.9646 8.4881 8.4881 8.6321 8.6321 9.2036 9.2036 9.3281 9.3281 11.3997 11.3997 12.3215 12.3215 12.5751 12.5751 12.7273 12.7273 14.2896 14.2896 15.2438 15.2438 k = 0.4792 0.1405 0.0858 ( 2690 PWs) bands (ev): -2.0881 -2.0881 -1.9515 -1.9515 5.0266 5.0266 5.0738 5.0738 5.0878 5.0878 5.4103 5.4103 5.7821 5.7821 5.9931 5.9931 7.1603 7.1603 7.9645 7.9645 8.4873 8.4873 8.6322 8.6322 9.2100 9.2100 9.3284 9.3284 11.3969 11.3969 12.3129 12.3129 12.5793 12.5793 12.7370 12.7370 14.2816 14.2816 15.2342 15.2342 k = 0.4583 0.1344 0.0820 ( 2690 PWs) bands (ev): -2.1254 -2.1254 -1.9110 -1.9110 5.0263 5.0263 5.0480 5.0480 5.0875 5.0875 5.4108 5.4108 5.7869 5.7869 6.0001 6.0001 7.1655 7.1655 7.9643 7.9643 8.4850 8.4850 8.6324 8.6324 9.2288 9.2288 9.3292 9.3292 11.3887 11.3887 12.2892 12.2892 12.5917 12.5917 12.7638 12.7638 14.2580 14.2580 15.2118 15.2118 k = 0.4375 0.1283 0.0783 ( 2684 PWs) bands (ev): -2.1664 -2.1664 -1.8647 -1.8647 5.0073 5.0073 5.0258 5.0258 5.0869 5.0869 5.4117 5.4117 5.7936 5.7936 6.0111 6.0111 7.1738 7.1738 7.9639 7.9639 8.4813 8.4813 8.6326 8.6326 9.2587 9.2587 9.3317 9.3317 11.3757 11.3757 12.2552 12.2552 12.6117 12.6117 12.8031 12.8031 14.2196 14.2196 15.1866 15.1866 k = 0.4167 0.1222 0.0746 ( 2690 PWs) bands (ev): -2.2076 -2.2076 -1.8160 -1.8160 4.9543 4.9543 5.0251 5.0251 5.0862 5.0862 5.4130 5.4130 5.8012 5.8012 6.0253 6.0253 7.1848 7.1848 7.9633 7.9633 8.4766 8.4766 8.6330 8.6330 9.2931 9.2931 9.3419 9.3419 11.3583 11.3583 12.2150 12.2150 12.6387 12.6387 12.8505 12.8505 14.1679 14.1679 15.1645 15.1645 k = 0.3958 0.1161 0.0709 ( 2696 PWs) bands (ev): -2.2480 -2.2480 -1.7662 -1.7662 4.8919 4.8919 5.0242 5.0242 5.0852 5.0852 5.4146 5.4146 5.8087 5.8087 6.0417 6.0417 7.1979 7.1979 7.9627 7.9627 8.4711 8.4711 8.6335 8.6335 9.3120 9.3120 9.3793 9.3793 11.3376 11.3376 12.1717 12.1717 12.6715 12.6715 12.9029 12.9029 14.1047 14.1047 15.1475 15.1475 k = 0.3750 0.1100 0.0671 ( 2708 PWs) bands (ev): -2.2872 -2.2872 -1.7158 -1.7158 4.8223 4.8223 5.0231 5.0231 5.0841 5.0841 5.4164 5.4164 5.8158 5.8158 6.0591 6.0591 7.2124 7.2124 7.9619 7.9619 8.4652 8.4652 8.6340 8.6340 9.3166 9.3166 9.4418 9.4418 11.3143 11.3143 12.1273 12.1273 12.7091 12.7091 12.9584 12.9584 14.0320 14.0320 15.1362 15.1362 k = 0.3542 0.1039 0.0634 ( 2708 PWs) bands (ev): -2.3249 -2.3249 -1.6653 -1.6653 4.7478 4.7478 5.0219 5.0219 5.0829 5.0829 5.4185 5.4185 5.8224 5.8224 6.0769 6.0769 7.2278 7.2278 7.9610 7.9610 8.4591 8.4591 8.6346 8.6346 9.3177 9.3177 9.5180 9.5180 11.2894 11.2894 12.0828 12.0828 12.7504 12.7504 13.0155 13.0155 13.9516 13.9516 15.1302 15.1302 k = 0.3333 0.0977 0.0597 ( 2723 PWs) bands (ev): -2.3608 -2.3608 -1.6149 -1.6149 4.6701 4.6701 5.0206 5.0206 5.0815 5.0815 5.4208 5.4208 5.8284 5.8284 6.0942 6.0942 7.2434 7.2434 7.9601 7.9601 8.4530 8.4530 8.6352 8.6352 9.3177 9.3177 9.6046 9.6046 11.2635 11.2635 12.0390 12.0390 12.7941 12.7941 13.0734 13.0734 13.8653 13.8653 15.1287 15.1287 k = 0.3125 0.0916 0.0559 ( 2717 PWs) bands (ev): -2.3950 -2.3950 -1.5649 -1.5649 4.5907 4.5907 5.0193 5.0193 5.0800 5.0800 5.4233 5.4233 5.8340 5.8340 6.1108 6.1108 7.2589 7.2589 7.9591 7.9591 8.4469 8.4469 8.6358 8.6358 9.3173 9.3173 9.7002 9.7002 11.2374 11.2374 11.9966 11.9966 12.8388 12.8388 13.1313 13.1313 13.7747 13.7747 15.1313 15.1313 k = 0.2917 0.0855 0.0522 ( 2723 PWs) bands (ev): -2.4273 -2.4273 -1.5158 -1.5158 4.5110 4.5110 5.0178 5.0178 5.0785 5.0785 5.4259 5.4259 5.8392 5.8392 6.1262 6.1262 7.2738 7.2738 7.9581 7.9581 8.4409 8.4409 8.6364 8.6364 9.3166 9.3166 9.8037 9.8037 11.2118 11.2118 11.9559 11.9559 12.8828 12.8828 13.1886 13.1886 13.6816 13.6816 15.1374 15.1374 k = 0.2708 0.0794 0.0485 ( 2726 PWs) bands (ev): -2.4576 -2.4576 -1.4677 -1.4677 4.4320 4.4320 5.0164 5.0164 5.0769 5.0769 5.4285 5.4285 5.8440 5.8440 6.1405 6.1405 7.2879 7.2879 7.9571 7.9571 8.4352 8.4352 8.6369 8.6369 9.3157 9.3157 9.9139 9.9139 11.1873 11.1873 11.9172 11.9172 12.9238 12.9238 13.2448 13.2448 13.5882 13.5882 15.1463 15.1463 k = 0.2500 0.0733 0.0448 ( 2726 PWs) bands (ev): -2.4859 -2.4859 -1.4212 -1.4212 4.3547 4.3547 5.0149 5.0149 5.0754 5.0754 5.4312 5.4312 5.8486 5.8486 6.1536 6.1536 7.3009 7.3009 7.9562 7.9562 8.4297 8.4297 8.6374 8.6374 9.3147 9.3147 10.0297 10.0297 11.1645 11.1645 11.8808 11.8808 12.9578 12.9578 13.2993 13.2993 13.4983 13.4983 15.1576 15.1576 k = 0.2292 0.0672 0.0410 ( 2744 PWs) bands (ev): -2.5121 -2.5121 -1.3764 -1.3764 4.2802 4.2802 5.0135 5.0135 5.0738 5.0738 5.4338 5.4338 5.8528 5.8528 6.1654 6.1654 7.3128 7.3128 7.9552 7.9552 8.4244 8.4244 8.6379 8.6379 9.3136 9.3136 10.1500 10.1500 11.1441 11.1441 11.8468 11.8468 12.9779 12.9779 13.3518 13.3518 13.4185 13.4185 15.1709 15.1709 k = 0.2083 0.0611 0.0373 ( 2744 PWs) bands (ev): -2.5362 -2.5362 -1.3337 -1.3337 4.2091 4.2091 5.0120 5.0120 5.0723 5.0723 5.4364 5.4364 5.8568 5.8568 6.1761 6.1761 7.3234 7.3234 7.9544 7.9544 8.4195 8.4195 8.6382 8.6382 9.3125 9.3125 10.2731 10.2731 11.1268 11.1268 11.8153 11.8153 12.9724 12.9724 13.3601 13.3601 13.4017 13.4017 15.1857 15.1857 k = 0.1875 0.0550 0.0336 ( 2756 PWs) bands (ev): -2.5581 -2.5581 -1.2937 -1.2937 4.1424 4.1424 5.0107 5.0107 5.0708 5.0708 5.4389 5.4389 5.8604 5.8604 6.1857 6.1857 7.3329 7.3329 7.9536 7.9536 8.4150 8.4150 8.6385 8.6385 9.3113 9.3113 10.3972 10.3972 11.1140 11.1140 11.7866 11.7866 12.9308 12.9308 13.3332 13.3332 13.4485 13.4485 15.2017 15.2017 k = 0.1667 0.0489 0.0298 ( 2755 PWs) bands (ev): -2.5778 -2.5778 -1.2565 -1.2565 4.0806 4.0806 5.0095 5.0095 5.0694 5.0694 5.4412 5.4412 5.8638 5.8638 6.1941 6.1941 7.3411 7.3411 7.9529 7.9529 8.4107 8.4107 8.6388 8.6388 9.3102 9.3102 10.5193 10.5193 11.1077 11.1077 11.7607 11.7607 12.8559 12.8559 13.3346 13.3346 13.4920 13.4920 15.2183 15.2183 k = 0.1458 0.0428 0.0261 ( 2755 PWs) bands (ev): -2.5952 -2.5952 -1.2226 -1.2226 4.0244 4.0244 5.0083 5.0083 5.0682 5.0682 5.4434 5.4434 5.8667 5.8667 6.2016 6.2016 7.3482 7.3482 7.9523 7.9523 8.4069 8.4069 8.6389 8.6389 9.3091 9.3091 10.6348 10.6348 11.1117 11.1117 11.7376 11.7376 12.7599 12.7599 13.3520 13.3520 13.5315 13.5315 15.2350 15.2350 k = 0.1250 0.0367 0.0224 ( 2755 PWs) bands (ev): -2.6103 -2.6103 -1.1923 -1.1923 3.9744 3.9744 5.0073 5.0073 5.0670 5.0670 5.4453 5.4453 5.8694 5.8694 6.2079 6.2079 7.3543 7.3543 7.9517 7.9517 8.4035 8.4035 8.6391 8.6391 9.3081 9.3081 10.7356 10.7356 11.1329 11.1329 11.7175 11.7175 12.6524 12.6524 13.3757 13.3757 13.5668 13.5668 15.2514 15.2514 k = 0.1042 0.0305 0.0186 ( 2749 PWs) bands (ev): -2.6232 -2.6232 -1.1661 -1.1661 3.9311 3.9311 5.0064 5.0064 5.0661 5.0661 5.4470 5.4470 5.8716 5.8716 6.2133 6.2133 7.3593 7.3593 7.9513 7.9513 8.4006 8.4006 8.6392 8.6392 9.3072 9.3072 10.8115 10.8115 11.1802 11.1802 11.7004 11.7004 12.5390 12.5390 13.4004 13.4004 13.5974 13.5974 15.2667 15.2667 k = 0.0833 0.0244 0.0149 ( 2755 PWs) bands (ev): -2.6338 -2.6338 -1.1441 -1.1441 3.8951 3.8951 5.0057 5.0057 5.0652 5.0652 5.4484 5.4484 5.8735 5.8735 6.2177 6.2177 7.3633 7.3633 7.9509 7.9509 8.3981 8.3981 8.6392 8.6392 9.3064 9.3064 10.8578 10.8578 11.2562 11.2562 11.6863 11.6863 12.4238 12.4238 13.4230 13.4230 13.6229 13.6229 15.2804 15.2804 k = 0.0625 0.0183 0.0112 ( 2749 PWs) bands (ev): -2.6420 -2.6420 -1.1267 -1.1267 3.8666 3.8666 5.0051 5.0051 5.0646 5.0646 5.4495 5.4495 5.8750 5.8750 6.2211 6.2211 7.3663 7.3663 7.9506 7.9506 8.3962 8.3962 8.6392 8.6392 9.3058 9.3058 10.8817 10.8817 11.3504 11.3504 11.6754 11.6754 12.3108 12.3108 13.4420 13.4420 13.6432 13.6432 15.2919 15.2919 k = 0.0417 0.0122 0.0075 ( 2746 PWs) bands (ev): -2.6479 -2.6479 -1.1141 -1.1141 3.8460 3.8460 5.0046 5.0046 5.0641 5.0641 5.4503 5.4503 5.8760 5.8760 6.2236 6.2236 7.3685 7.3685 7.9504 7.9504 8.3947 8.3947 8.6392 8.6392 9.3053 9.3053 10.8931 10.8931 11.4463 11.4463 11.6675 11.6675 12.2071 12.2071 13.4563 13.4563 13.6578 13.6578 15.3006 15.3006 k = 0.0208 0.0061 0.0037 ( 2740 PWs) bands (ev): -2.6514 -2.6514 -1.1065 -1.1065 3.8336 3.8336 5.0044 5.0044 5.0638 5.0638 5.4508 5.4508 5.8767 5.8767 6.2250 6.2250 7.3698 7.3698 7.9503 7.9503 8.3939 8.3939 8.6392 8.6392 9.3050 9.3050 10.8980 10.8980 11.5240 11.5240 11.6628 11.6628 12.1266 12.1266 13.4651 13.4651 13.6667 13.6667 15.3060 15.3060 k = 0.0000 0.0000 0.0000 ( 2749 PWs) bands (ev): -2.6526 -2.6526 -1.1039 -1.1039 3.8294 3.8294 5.0043 5.0043 5.0637 5.0637 5.4510 5.4510 5.8769 5.8769 6.2255 6.2255 7.3702 7.3702 7.9503 7.9503 8.3936 8.3936 8.6392 8.6392 9.3049 9.3049 10.8994 10.8994 11.5557 11.5557 11.6612 11.6612 12.0942 12.0942 13.4681 13.4681 13.6696 13.6696 15.3078 15.3078 k = 0.0000 0.0000 0.0000 ( 2749 PWs) bands (ev): -2.6526 -2.6526 -1.1039 -1.1039 3.8294 3.8294 5.0043 5.0043 5.0637 5.0637 5.4510 5.4510 5.8769 5.8769 6.2255 6.2255 7.3702 7.3702 7.9503 7.9503 8.3936 8.3936 8.6392 8.6392 9.3049 9.3049 10.8994 10.8994 11.5557 11.5557 11.6612 11.6612 12.0942 12.0942 13.4681 13.4681 13.6696 13.6696 15.3078 15.3078 k = 0.0062-0.0097-0.0189 ( 2751 PWs) bands (ev): -2.6514 -2.6514 -1.1034 -1.1034 3.8306 3.8306 5.0048 5.0048 5.0640 5.0640 5.4512 5.4512 5.8773 5.8773 6.2251 6.2251 7.3682 7.3682 7.9443 7.9443 8.3965 8.3965 8.6391 8.6391 9.3057 9.3057 10.8908 10.8908 11.5181 11.5181 11.7033 11.7033 12.0977 12.0977 13.4614 13.4614 13.6612 13.6612 15.3139 15.3139 k = 0.0125-0.0194-0.0379 ( 2747 PWs) bands (ev): -2.6478 -2.6478 -1.1020 -1.1020 3.8342 3.8342 5.0065 5.0065 5.0650 5.0650 5.4520 5.4520 5.8785 5.8785 6.2237 6.2237 7.3623 7.3623 7.9271 7.9271 8.4045 8.4045 8.6385 8.6385 9.3078 9.3078 10.8646 10.8646 11.4594 11.4594 11.7753 11.7753 12.1084 12.1084 13.4411 13.4411 13.6370 13.6370 15.3319 15.3319 k = 0.0187-0.0292-0.0568 ( 2749 PWs) bands (ev): -2.6419 -2.6419 -1.0995 -1.0995 3.8400 3.8400 5.0091 5.0091 5.0665 5.0665 5.4531 5.4531 5.8806 5.8806 6.2215 6.2215 7.3525 7.3525 7.9002 7.9002 8.4165 8.4165 8.6375 8.6375 9.3111 9.3111 10.8203 10.8203 11.4067 11.4067 11.8507 11.8507 12.1266 12.1266 13.4061 13.4061 13.5992 13.5992 15.3617 15.3617 k = 0.0250-0.0389-0.0757 ( 2747 PWs) bands (ev): -2.6336 -2.6336 -1.0961 -1.0961 3.8482 3.8482 5.0127 5.0127 5.0688 5.0688 5.4544 5.4544 5.8837 5.8837 6.2185 6.2185 7.3393 7.3393 7.8654 7.8654 8.4306 8.4306 8.6360 8.6360 9.3153 9.3153 10.7585 10.7585 11.3639 11.3639 11.9242 11.9242 12.1524 12.1524 13.3551 13.3551 13.5515 13.5515 15.4029 15.4029 k = 0.0312-0.0486-0.0946 ( 2737 PWs) bands (ev): -2.6230 -2.6230 -1.0917 -1.0917 3.8587 3.8587 5.0171 5.0171 5.0718 5.0718 5.4555 5.4555 5.8880 5.8880 6.2148 6.2148 7.3230 7.3230 7.8248 7.8248 8.4457 8.4457 8.6340 8.6340 9.3198 9.3198 10.6815 10.6815 11.3302 11.3302 11.9941 11.9941 12.1857 12.1857 13.2874 13.2874 13.4973 13.4973 15.4553 15.4553 k = 0.0374-0.0583-0.1136 ( 2739 PWs) bands (ev): -2.6101 -2.6101 -1.0864 -1.0864 3.8714 3.8714 5.0221 5.0221 5.0757 5.0757 5.4560 5.4560 5.8937 5.8937 6.2106 6.2106 7.3040 7.3040 7.7796 7.7796 8.4605 8.4605 8.6315 8.6315 9.3243 9.3243 10.5928 10.5928 11.3028 11.3028 12.0598 12.0598 12.2258 12.2258 13.2037 13.2037 13.4390 13.4390 15.5181 15.5181 k = 0.0437-0.0681-0.1325 ( 2741 PWs) bands (ev): -2.5948 -2.5948 -1.0801 -1.0801 3.8862 3.8862 5.0273 5.0273 5.0807 5.0807 5.4556 5.4556 5.9012 5.9012 6.2059 6.2059 7.2831 7.2831 7.7312 7.7312 8.4744 8.4744 8.6284 8.6284 9.3282 9.3282 10.4959 10.4959 11.2785 11.2785 12.1209 12.1209 12.2716 12.2716 13.1063 13.1063 13.3778 13.3778 15.5905 15.5905 k = 0.0499-0.0778-0.1514 ( 2739 PWs) bands (ev): -2.5773 -2.5773 -1.0729 -1.0729 3.9032 3.9032 5.0322 5.0322 5.0871 5.0871 5.4538 5.4538 5.9108 5.9108 6.2009 6.2009 7.2606 7.2606 7.6803 7.6803 8.4868 8.4868 8.6247 8.6247 9.3312 9.3312 10.3936 10.3936 11.2545 11.2545 12.1755 12.1755 12.3235 12.3235 12.9978 12.9978 13.3150 13.3150 15.6716 15.6716 k = 0.0562-0.0875-0.1703 ( 2737 PWs) bands (ev): -2.5576 -2.5576 -1.0649 -1.0649 3.9221 3.9221 5.0363 5.0363 5.0950 5.0950 5.4504 5.4504 5.9228 5.9228 6.1956 6.1956 7.2373 7.2373 7.6278 7.6278 8.4972 8.4972 8.6206 8.6206 9.3328 9.3328 10.2882 10.2882 11.2290 11.2290 12.2189 12.2189 12.3833 12.3833 12.8811 12.8811 13.2522 13.2522 15.7602 15.7602 k = 0.0624-0.0972-0.1893 ( 2733 PWs) bands (ev): -2.5357 -2.5357 -1.0559 -1.0559 3.9430 3.9430 5.0389 5.0389 5.1049 5.1049 5.4454 5.4454 5.9376 5.9376 6.1903 6.1903 7.2137 7.2137 7.5742 7.5742 8.5052 8.5052 8.6161 8.6161 9.3328 9.3328 10.1815 10.1815 11.2004 11.2004 12.2454 12.2454 12.4529 12.4529 12.7590 12.7590 13.1925 13.1925 15.8547 15.8547 k = 0.0686-0.1070-0.2082 ( 2733 PWs) bands (ev): -2.5117 -2.5117 -1.0461 -1.0461 3.9657 3.9657 5.0393 5.0393 5.1167 5.1167 5.4387 5.4387 5.9553 5.9553 6.1850 6.1850 7.1902 7.1902 7.5202 7.5202 8.5103 8.5103 8.6117 8.6117 9.3308 9.3308 10.0749 10.0749 11.1679 11.1679 12.2503 12.2503 12.5275 12.5275 12.6388 12.6388 13.1396 13.1396 15.9530 15.9530 k = 0.0749-0.1167-0.2271 ( 2729 PWs) bands (ev): -2.4856 -2.4856 -1.0355 -1.0355 3.9901 3.9901 5.0371 5.0371 5.1304 5.1304 5.4310 5.4310 5.9760 5.9760 6.1797 6.1797 7.1671 7.1671 7.4665 7.4665 8.5120 8.5120 8.6076 8.6076 9.3266 9.3266 9.9695 9.9695 11.1310 11.1310 12.2307 12.2307 12.4902 12.4902 12.6371 12.6371 13.0982 13.0982 16.0505 16.0505 k = 0.0811-0.1264-0.2460 ( 2725 PWs) bands (ev): -2.4574 -2.4574 -1.0242 -1.0242 4.0161 4.0161 5.0314 5.0314 5.1459 5.1459 5.4229 5.4229 5.9998 5.9998 6.1745 6.1745 7.1444 7.1444 7.4140 7.4140 8.5097 8.5097 8.6041 8.6041 9.3200 9.3200 9.8662 9.8662 11.0893 11.0893 12.1842 12.1842 12.3659 12.3659 12.7286 12.7286 13.0724 13.0724 16.1339 16.1339 k = 0.0874-0.1361-0.2650 ( 2725 PWs) bands (ev): -2.4273 -2.4273 -1.0121 -1.0121 4.0435 4.0435 5.0215 5.0215 5.1631 5.1631 5.4156 5.4156 6.0262 6.0262 6.1695 6.1695 7.1216 7.1216 7.3639 7.3639 8.5032 8.5032 8.6012 8.6012 9.3107 9.3107 9.7661 9.7661 11.0426 11.0426 12.1095 12.1095 12.2419 12.2419 12.8242 12.8242 13.0666 13.0666 16.1757 16.1757 k = 0.0936-0.1459-0.2839 ( 2729 PWs) bands (ev): -2.3953 -2.3953 -0.9992 -0.9992 4.0721 4.0721 5.0068 5.0068 5.1817 5.1817 5.4101 5.4101 6.0544 6.0544 6.1651 6.1651 7.0979 7.0979 7.3179 7.3179 8.4925 8.4925 8.5985 8.5985 9.2981 9.2981 9.6703 9.6703 10.9906 10.9906 12.0080 12.0080 12.1238 12.1238 12.9082 12.9082 13.0908 13.0908 16.1845 16.1845 k = 0.0998-0.1556-0.3028 ( 2727 PWs) bands (ev): -2.3614 -2.3614 -0.9858 -0.9858 4.1018 4.1018 4.9868 4.9868 5.2016 5.2016 5.4075 5.4075 6.0822 6.0822 6.1633 6.1633 7.0721 7.0721 7.2780 7.2780 8.4778 8.4778 8.5955 8.5955 9.2813 9.2813 9.5805 9.5805 10.9332 10.9332 11.8870 11.8870 12.0097 12.0097 12.9620 12.9620 13.1593 13.1593 16.1849 16.1849 k = 0.1061-0.1653-0.3217 ( 2731 PWs) bands (ev): -2.3258 -2.3258 -0.9717 -0.9717 4.1324 4.1324 4.9613 4.9613 5.2227 5.2227 5.4086 5.4086 6.1026 6.1026 6.1703 6.1703 7.0430 7.0430 7.2461 7.2461 8.4596 8.4596 8.5914 8.5914 9.2585 9.2585 9.4990 9.4990 10.8701 10.8701 11.7555 11.7555 11.8956 11.8956 12.9910 12.9910 13.2628 13.2628 16.1848 16.1848 k = 0.1123-0.1750-0.3407 ( 2729 PWs) bands (ev): -2.2886 -2.2886 -0.9571 -0.9571 4.1637 4.1637 4.9306 4.9306 5.2448 5.2448 5.4136 5.4136 6.1074 6.1074 6.1937 6.1937 7.0104 7.0104 7.2233 7.2233 8.4381 8.4381 8.5854 8.5854 9.2272 9.2272 9.4292 9.4292 10.8011 10.8011 11.6189 11.6189 11.7804 11.7804 13.0109 13.0109 13.3823 13.3823 16.1862 16.1862 k = 0.1185-0.1848-0.3596 ( 2727 PWs) bands (ev): -2.2498 -2.2498 -0.9420 -0.9420 4.1955 4.1955 4.8953 4.8953 5.2677 5.2677 5.4225 5.4225 6.1001 6.1001 6.2293 6.2293 6.9755 6.9755 7.2091 7.2091 8.4134 8.4134 8.5769 8.5769 9.1851 9.1851 9.3742 9.3742 10.7259 10.7259 11.4795 11.4795 11.6652 11.6652 13.0277 13.0277 13.5092 13.5092 16.1894 16.1894 k = 0.1248-0.1945-0.3785 ( 2727 PWs) bands (ev): -2.2095 -2.2095 -0.9264 -0.9264 4.2275 4.2275 4.8562 4.8562 5.2912 5.2912 5.4351 5.4351 6.0865 6.0865 6.2707 6.2707 6.9406 6.9406 7.2022 7.2022 8.3857 8.3857 8.5649 8.5649 9.1336 9.1336 9.3333 9.3333 10.6444 10.6444 11.3383 11.3383 11.5520 11.5520 13.0430 13.0430 13.6396 13.6396 16.1945 16.1945 k = 0.1310-0.2042-0.3975 ( 2731 PWs) bands (ev): -2.1679 -2.1679 -0.9105 -0.9105 4.2596 4.2596 4.8142 4.8142 5.3152 5.3152 5.4510 5.4510 6.0685 6.0685 6.3155 6.3155 6.9077 6.9077 7.2010 7.2010 8.3551 8.3551 8.5487 8.5487 9.0780 9.0780 9.3023 9.3023 10.5566 10.5566 11.1958 11.1958 11.4422 11.4422 13.0569 13.0569 13.7716 13.7716 16.2007 16.2007 k = 0.1373-0.2139-0.4164 ( 2731 PWs) bands (ev): -2.1251 -2.1251 -0.8943 -0.8943 4.2916 4.2916 4.7702 4.7702 5.3394 5.3394 5.4695 5.4695 6.0469 6.0469 6.3625 6.3625 6.8786 6.8786 7.2042 7.2042 8.3219 8.3219 8.5274 8.5274 9.0236 9.0236 9.2767 9.2767 10.4626 10.4626 11.0525 11.0525 11.3373 11.3373 13.0693 13.0693 13.9034 13.9034 16.2074 16.2074 k = 0.1435-0.2237-0.4353 ( 2731 PWs) bands (ev): -2.0811 -2.0811 -0.8779 -0.8779 4.3233 4.3233 4.7250 4.7250 5.3635 5.3635 5.4899 5.4899 6.0224 6.0224 6.4111 6.4111 6.8548 6.8548 7.2108 7.2108 8.2862 8.2862 8.5004 8.5004 8.9739 8.9739 9.2539 9.2539 10.3629 10.3629 10.9089 10.9089 11.2377 11.2377 13.0800 13.0800 14.0332 14.0332 16.2132 16.2132 k = 0.1497-0.2334-0.4542 ( 2725 PWs) bands (ev): -2.0361 -2.0361 -0.8613 -0.8613 4.3544 4.3544 4.6795 4.6795 5.3869 5.3869 5.5115 5.5115 5.9962 5.9962 6.4608 6.4608 6.8371 6.8371 7.2198 7.2198 8.2484 8.2484 8.4677 8.4677 8.9305 8.9305 9.2324 9.2324 10.2582 10.2582 10.7656 10.7656 11.1436 11.1436 13.0887 13.0887 14.1593 14.1593 16.2166 16.2166 k = 0.1560-0.2431-0.4732 ( 2723 PWs) bands (ev): -1.9903 -1.9903 -0.8447 -0.8447 4.3847 4.3847 4.6343 4.6343 5.4089 5.4089 5.5332 5.5332 5.9700 5.9700 6.5108 6.5108 6.8263 6.8263 7.2301 7.2301 8.2089 8.2089 8.4299 8.4299 8.8938 8.8938 9.2114 9.2114 10.1493 10.1493 10.6232 10.6232 11.0550 11.0550 13.0954 13.0954 14.2794 14.2794 16.2155 16.2155 k = 0.1622-0.2528-0.4921 ( 2725 PWs) bands (ev): -1.9438 -1.9438 -0.8280 -0.8280 4.4139 4.4139 4.5902 4.5902 5.4280 5.4280 5.5542 5.5542 5.9463 5.9463 6.5601 6.5601 6.8228 6.8228 7.2408 7.2408 8.1682 8.1682 8.3882 8.3882 8.8636 8.8636 9.1905 9.1905 10.0374 10.0374 10.4823 10.4823 10.9712 10.9712 13.0998 13.0998 14.3909 14.3909 16.2084 16.2084 k = 0.1685-0.2626-0.5110 ( 2721 PWs) bands (ev): -1.8968 -1.8968 -0.8115 -0.8115 4.4411 4.4411 4.5486 4.5486 5.4420 5.4420 5.5740 5.5740 5.9283 5.9283 6.6074 6.6074 6.8276 6.8276 7.2507 7.2507 8.1271 8.1271 8.3442 8.3442 8.8387 8.8387 9.1692 9.1692 9.9234 9.9234 10.3436 10.3436 10.8919 10.8919 13.1018 13.1018 14.4909 14.4909 16.1963 16.1963 k = 0.1747-0.2723-0.5299 ( 2719 PWs) bands (ev): -1.8494 -1.8494 -0.7952 -0.7952 4.4621 4.4621 4.5142 4.5142 5.4479 5.4479 5.5927 5.5927 5.9190 5.9190 6.6505 6.6505 6.8418 6.8418 7.2585 7.2585 8.0863 8.0863 8.3001 8.3001 8.8181 8.8181 9.1472 9.1472 9.8087 9.8087 10.2076 10.2076 10.8164 10.8164 13.1013 13.1013 14.5760 14.5760 16.1826 16.1826 k = 0.1809-0.2820-0.5489 ( 2717 PWs) bands (ev): -1.8017 -1.8017 -0.7792 -0.7792 4.4529 4.4529 4.5111 4.5111 5.4429 5.4429 5.6118 5.6118 5.9204 5.9204 6.6869 6.6869 6.8667 6.8667 7.2626 7.2626 8.0467 8.0467 8.2577 8.2577 8.8008 8.8008 9.1241 9.1241 9.6943 9.6943 10.0749 10.0749 10.7442 10.7442 13.0981 13.0981 14.6433 14.6433 16.1701 16.1701 k = 0.1872-0.2917-0.5678 ( 2710 PWs) bands (ev): -1.7540 -1.7540 -0.7636 -0.7636 4.4216 4.4216 4.5319 4.5319 5.4261 5.4261 5.6324 5.6324 5.9325 5.9325 6.7153 6.7153 6.9024 6.9024 7.2614 7.2614 8.0093 8.0093 8.2192 8.2192 8.7860 8.7860 9.0994 9.0994 9.5816 9.5816 9.9463 9.9463 10.6750 10.6750 13.0922 13.0922 14.6904 14.6904 16.1565 16.1565 k = 0.1934-0.3015-0.5867 ( 2710 PWs) bands (ev): -1.7064 -1.7064 -0.7485 -0.7485 4.3895 4.3895 4.5554 4.5554 5.3991 5.3991 5.6547 5.6547 5.9538 5.9538 6.7361 6.7361 6.9472 6.9472 7.2536 7.2536 7.9747 7.9747 8.1866 8.1866 8.7730 8.7730 9.0722 9.0722 9.4719 9.4719 9.8226 9.8226 10.6081 10.6081 13.0835 13.0835 14.7166 14.7166 16.1363 16.1363 k = 0.1997-0.3112-0.6056 ( 2710 PWs) bands (ev): -1.6591 -1.6591 -0.7340 -0.7340 4.3599 4.3599 4.5788 4.5788 5.3650 5.3650 5.6781 5.6781 5.9819 5.9819 6.7502 6.7502 6.9982 6.9982 7.2380 7.2380 7.9433 7.9433 8.1617 8.1617 8.7615 8.7615 9.0413 9.0413 9.3670 9.3670 9.7049 9.7049 10.5435 10.5435 13.0718 13.0718 14.7232 14.7232 16.1051 16.1051 k = 0.2059-0.3209-0.6246 ( 2708 PWs) bands (ev): -1.6123 -1.6123 -0.7202 -0.7202 4.3337 4.3337 4.6015 4.6015 5.3265 5.3265 5.7021 5.7021 6.0149 6.0149 6.7581 6.7581 7.0530 7.0530 7.2147 7.2147 7.9155 7.9155 8.1458 8.1458 8.7511 8.7511 9.0046 9.0046 9.2689 9.2689 9.5944 9.5944 10.4806 10.4806 13.0570 13.0570 14.7125 14.7125 16.0623 16.0623 k = 0.2121-0.3306-0.6435 ( 2706 PWs) bands (ev): -1.5661 -1.5661 -0.7072 -0.7072 4.3113 4.3113 4.6234 4.6234 5.2858 5.2858 5.7261 5.7261 6.0511 6.0511 6.7592 6.7592 7.1088 7.1088 7.1855 7.1855 7.8915 7.8915 8.1391 8.1391 8.7419 8.7419 8.9594 8.9594 9.1803 9.1803 9.4933 9.4933 10.4193 10.4193 13.0391 13.0391 14.6878 14.6878 16.0093 16.0093 k = 0.2184-0.3404-0.6624 ( 2704 PWs) bands (ev): -1.5208 -1.5208 -0.6951 -0.6951 4.2931 4.2931 4.6445 4.6445 5.2445 5.2445 5.7495 5.7495 6.0892 6.0892 6.7521 6.7521 7.1361 7.1361 7.1806 7.1806 7.8716 7.8716 8.1402 8.1402 8.7334 8.7334 8.9039 8.9039 9.1032 9.1032 9.4036 9.4036 10.3594 10.3594 13.0180 13.0180 14.6524 14.6524 15.9482 15.9482 k = 0.2246-0.3501-0.6813 ( 2704 PWs) bands (ev): -1.4765 -1.4765 -0.6840 -0.6840 4.2793 4.2793 4.6648 4.6648 5.2040 5.2040 5.7720 5.7720 6.1280 6.1280 6.7355 6.7355 7.1011 7.1011 7.2352 7.2352 7.8563 7.8563 8.1467 8.1467 8.7252 8.7252 8.8397 8.8397 9.0368 9.0368 9.3278 9.3278 10.3007 10.3007 12.9935 12.9935 14.6091 14.6091 15.8809 15.8809 k = 0.2309-0.3598-0.7003 ( 2702 PWs) bands (ev): -1.4334 -1.4334 -0.6740 -0.6740 4.2702 4.2702 4.6844 4.6844 5.1651 5.1651 5.7933 5.7933 6.1663 6.1663 6.7085 6.7085 7.0597 7.0597 7.2950 7.2950 7.8460 7.8460 8.1551 8.1551 8.7131 8.7131 8.7756 8.7756 8.9787 8.9787 9.2674 9.2674 10.2430 10.2430 12.9656 12.9656 14.5602 14.5602 15.8093 15.8093 k = 0.2371-0.3695-0.7192 ( 2702 PWs) bands (ev): -1.3916 -1.3916 -0.6652 -0.6652 4.2658 4.2658 4.7032 4.7032 5.1285 5.1285 5.8131 5.8131 6.2026 6.2026 6.6714 6.6714 7.0180 7.0180 7.3550 7.3550 7.8401 7.8401 8.1608 8.1608 8.6752 8.6752 8.7388 8.7388 8.9285 8.9285 9.2222 9.2222 10.1863 10.1863 12.9342 12.9342 14.5076 14.5076 15.7349 15.7349 k = 0.2433-0.3793-0.7381 ( 2700 PWs) bands (ev): -1.3514 -1.3514 -0.6576 -0.6576 4.2665 4.2665 4.7215 4.7215 5.0948 5.0948 5.8312 5.8312 6.2347 6.2347 6.6263 6.6263 6.9776 6.9776 7.4142 7.4142 7.8377 7.8377 8.1594 8.1594 8.6134 8.6134 8.7307 8.7307 8.8899 8.8899 9.1903 9.1903 10.1303 10.1303 12.8992 12.8992 14.4526 14.4526 15.6590 15.6590 k = 0.2496-0.3890-0.7571 ( 2706 PWs) bands (ev): -1.3128 -1.3128 -0.6514 -0.6514 4.2722 4.2722 4.7392 4.7392 5.0645 5.0645 5.8474 5.8474 6.2583 6.2583 6.5784 6.5784 6.9388 6.9388 7.4716 7.4716 7.8367 7.8367 8.1478 8.1478 8.5506 8.5506 8.7290 8.7290 8.8687 8.8687 9.1700 9.1700 10.0751 10.0751 12.8605 12.8605 14.3963 14.3963 15.5827 15.5827 k = 0.2558-0.3987-0.7760 ( 2710 PWs) bands (ev): -1.2760 -1.2760 -0.6465 -0.6465 4.2831 4.2831 4.7564 4.7564 5.0378 5.0378 5.8613 5.8613 6.2659 6.2659 6.5367 6.5367 6.9019 6.9019 7.5260 7.5260 7.8344 7.8344 8.1260 8.1260 8.4914 8.4914 8.7285 8.7285 8.8694 8.8694 9.1598 9.1598 10.0204 10.0204 12.8182 12.8182 14.3396 14.3396 15.5069 15.5069 k = 0.2621-0.4084-0.7949 ( 2710 PWs) bands (ev): -1.2410 -1.2410 -0.6431 -0.6431 4.2991 4.2991 4.7731 4.7731 5.0151 5.0151 5.8726 5.8726 6.2475 6.2475 6.5122 6.5122 6.8672 6.8672 7.5759 7.5759 7.8277 7.8277 8.0982 8.0982 8.4363 8.4363 8.7288 8.7288 8.8917 8.8917 9.1593 9.1593 9.9663 9.9663 12.7721 12.7721 14.2831 14.2831 15.4326 15.4326 k = 0.2683-0.4182-0.8138 ( 2706 PWs) bands (ev): -1.2081 -1.2081 -0.6412 -0.6412 4.3202 4.3202 4.7896 4.7896 4.9966 4.9966 5.8807 5.8807 6.2012 6.2012 6.5081 6.5081 6.8353 6.8353 7.6181 7.6181 7.8147 7.8147 8.0700 8.0700 8.3864 8.3864 8.7303 8.7303 8.9315 8.9315 9.1687 9.1687 9.9128 9.9128 12.7223 12.7223 14.2274 14.2274 15.3602 15.3602 k = 0.2745-0.4279-0.8328 ( 2708 PWs) bands (ev): -1.1772 -1.1772 -0.6408 -0.6408 4.3463 4.3463 4.8057 4.8057 4.9824 4.9824 5.8847 5.8847 6.1362 6.1362 6.5159 6.5159 6.8073 6.8073 7.6460 7.6460 7.7993 7.7993 8.0456 8.0456 8.3430 8.3430 8.7330 8.7330 8.9846 8.9846 9.1885 9.1885 9.8598 9.8598 12.6689 12.6689 14.1729 14.1729 15.2903 15.2903 k = 0.2808-0.4376-0.8517 ( 2702 PWs) bands (ev): -1.1484 -1.1484 -0.6419 -0.6419 4.3772 4.3772 4.8218 4.8218 4.9727 4.9727 5.8824 5.8824 6.0634 6.0634 6.5265 6.5265 6.7842 6.7842 7.6479 7.6479 7.7939 7.7939 8.0249 8.0249 8.3081 8.3081 8.7363 8.7363 9.0475 9.0475 9.2191 9.2191 9.8075 9.8075 12.6119 12.6119 14.1201 14.1201 15.2233 15.2233 k = 0.2870-0.4473-0.8706 ( 2696 PWs) bands (ev): -1.1218 -1.1218 -0.6445 -0.6445 4.4126 4.4126 4.8379 4.8379 4.9675 4.9675 5.8675 5.8675 5.9942 5.9942 6.5348 6.5348 6.7667 6.7667 7.6212 7.6212 7.8037 7.8037 8.0056 8.0056 8.2837 8.2837 8.7395 8.7395 9.1172 9.1172 9.2610 9.2610 9.7562 9.7562 12.5516 12.5516 14.0694 14.0694 15.1596 15.1596 k = 0.2933-0.4570-0.8895 ( 2700 PWs) bands (ev): -1.0973 -1.0973 -0.6486 -0.6486 4.4520 4.4520 4.8544 4.8544 4.9669 4.9669 5.8257 5.8257 5.9455 5.9455 6.5387 6.5387 6.7543 6.7543 7.5797 7.5797 7.8184 7.8184 7.9860 7.9860 8.2704 8.2704 8.7422 8.7422 9.1910 9.1910 9.3139 9.3139 9.7062 9.7062 12.4881 12.4881 14.0210 14.0210 15.0994 15.0994 k = 0.2995-0.4668-0.9085 ( 2698 PWs) bands (ev): -1.0750 -1.0750 -0.6541 -0.6541 4.4949 4.4949 4.8716 4.8716 4.9707 4.9707 5.7556 5.7556 5.9203 5.9203 6.5384 6.5384 6.7450 6.7450 7.5343 7.5343 7.8289 7.8289 7.9665 7.9665 8.2677 8.2677 8.7445 8.7445 9.2662 9.2662 9.3768 9.3768 9.6592 9.6592 12.4217 12.4217 13.9754 13.9754 15.0429 15.0429 k = 0.3057-0.4765-0.9274 ( 2690 PWs) bands (ev): -1.0548 -1.0548 -0.6611 -0.6611 4.5401 4.5401 4.8901 4.8901 4.9789 4.9789 5.6737 5.6737 5.9035 5.9035 6.5355 6.5355 6.7359 6.7359 7.4910 7.4910 7.8312 7.8312 7.9494 7.9494 8.2737 8.2737 8.7466 8.7466 9.3387 9.3387 9.4474 9.4474 9.6192 9.6192 12.3530 12.3530 13.9331 13.9331 14.9901 14.9901 k = 0.3120-0.4862-0.9463 ( 2692 PWs) bands (ev): -1.0367 -1.0367 -0.6693 -0.6693 4.5865 4.5865 4.9107 4.9107 4.9915 4.9915 5.5885 5.5885 5.8876 5.8876 6.5319 6.5319 6.7244 6.7244 7.4526 7.4526 7.8245 7.8245 7.9364 7.9364 8.2859 8.2859 8.7488 8.7488 9.3978 9.3978 9.5171 9.5171 9.6027 9.6027 12.2825 12.2825 13.8944 13.8944 14.9411 14.9411 k = 0.3182-0.4959-0.9652 ( 2698 PWs) bands (ev): -1.0206 -1.0206 -0.6789 -0.6789 4.6321 4.6321 4.9342 4.9342 5.0083 5.0083 5.5036 5.5036 5.8706 5.8706 6.5286 6.5286 6.7086 6.7086 7.4207 7.4207 7.8110 7.8110 7.9271 7.9271 8.3019 8.3019 8.7516 8.7516 9.4168 9.4168 9.5735 9.5735 9.6469 9.6469 12.2107 12.2107 13.8599 13.8599 14.8959 14.8959 k = 0.3245-0.5057-0.9842 ( 2696 PWs) bands (ev): -1.0065 -1.0065 -0.6896 -0.6896 4.6748 4.6748 4.9613 4.9613 5.0294 5.0294 5.4211 5.4211 5.8521 5.8521 6.5259 6.5259 6.6885 6.6885 7.3952 7.3952 7.7948 7.7948 7.9197 7.9197 8.3197 8.3197 8.7554 8.7554 9.3929 9.3929 9.6401 9.6401 9.7281 9.7281 12.1386 12.1386 13.8301 13.8301 14.8544 14.8544 k = 0.3307-0.5154-1.0031 ( 2692 PWs) bands (ev): -0.9942 -0.9942 -0.7014 -0.7014 4.7121 4.7121 4.9912 4.9912 5.0553 5.0553 5.3437 5.3437 5.8325 5.8325 6.5225 6.5225 6.6663 6.6663 7.3751 7.3751 7.7793 7.7793 7.9127 7.9127 8.3375 8.3375 8.7605 8.7605 9.3527 9.3527 9.7176 9.7176 9.8169 9.8169 12.0672 12.0672 13.8057 13.8057 14.8165 14.8165 k = 0.3369-0.5251-1.0220 ( 2692 PWs) bands (ev): -0.9836 -0.9836 -0.7142 -0.7142 4.7422 4.7422 5.0177 5.0177 5.0876 5.0876 5.2771 5.2771 5.8124 5.8124 6.5153 6.5153 6.6464 6.6464 7.3589 7.3589 7.7667 7.7667 7.9057 7.9057 8.3541 8.3541 8.7669 8.7669 9.3077 9.3077 9.7984 9.7984 9.9065 9.9065 11.9977 11.9977 13.7873 13.7873 14.7821 14.7821 k = 0.3432-0.5348-1.0410 ( 2696 PWs) bands (ev): -0.9747 -0.9747 -0.7278 -0.7278 4.7644 4.7644 5.0254 5.0254 5.1284 5.1284 5.2348 5.2348 5.7923 5.7923 6.5000 6.5000 6.6350 6.6350 7.3445 7.3445 7.7584 7.7584 7.8987 7.8987 8.3686 8.3686 8.7746 8.7746 9.2617 9.2617 9.8790 9.8790 9.9941 9.9941 11.9319 11.9319 13.7758 13.7758 14.7511 14.7511 k = 0.6568-0.3882-0.9514 ( 2696 PWs) bands (ev): -0.9747 -0.9747 -0.7278 -0.7278 4.7644 4.7644 5.0254 5.0254 5.1284 5.1284 5.2348 5.2348 5.7923 5.7923 6.5000 6.5000 6.6350 6.6350 7.3445 7.3445 7.7584 7.7584 7.8987 7.8987 8.3686 8.3686 8.7746 8.7746 9.2617 9.2617 9.8790 9.8790 9.9941 9.9941 11.9319 11.9319 13.7758 13.7758 14.7511 14.7511 k = 0.6506-0.3668-0.9514 ( 2694 PWs) bands (ev): -0.9672 -0.9672 -0.7423 -0.7423 4.7789 4.7789 4.9990 4.9990 5.1744 5.1744 5.2341 5.2341 5.7730 5.7730 6.4749 6.4749 6.6356 6.6356 7.3305 7.3305 7.7551 7.7551 7.8917 7.8917 8.3806 8.3806 8.7831 8.7831 9.2160 9.2160 9.9573 9.9573 10.0782 10.0782 11.8713 11.8713 13.7720 13.7720 14.7230 14.7230 k = 0.6443-0.3454-0.9514 ( 2694 PWs) bands (ev): -0.9612 -0.9612 -0.7573 -0.7573 4.7853 4.7853 4.9486 4.9486 5.2169 5.2169 5.2721 5.2721 5.7555 5.7555 6.4434 6.4434 6.6468 6.6468 7.3157 7.3157 7.7570 7.7570 7.8851 7.8851 8.3898 8.3898 8.7914 8.7914 9.1724 9.1724 10.0301 10.0301 10.1564 10.1564 11.8188 11.8188 13.7768 13.7768 14.6979 14.6979 k = 0.6380-0.3240-0.9514 ( 2696 PWs) bands (ev): -0.9566 -0.9566 -0.7729 -0.7729 4.7809 4.7809 4.8942 4.8942 5.2579 5.2579 5.3278 5.3278 5.7407 5.7407 6.4098 6.4098 6.6660 6.6660 7.2996 7.2996 7.7635 7.7635 7.8794 7.8794 8.3962 8.3962 8.7978 8.7978 9.1324 9.1324 10.0943 10.0943 10.2277 10.2277 11.7773 11.7773 13.7914 13.7914 14.6756 14.6756 k = 0.6317-0.3027-0.9514 ( 2692 PWs) bands (ev): -0.9531 -0.9531 -0.7888 -0.7888 4.7567 4.7567 4.8533 4.8533 5.3005 5.3005 5.3866 5.3866 5.7300 5.7300 6.3779 6.3779 6.6916 6.6916 7.2822 7.2822 7.7738 7.7738 7.8750 7.8750 8.4001 8.4001 8.8000 8.8000 9.0982 9.0982 10.1461 10.1461 10.2912 10.2912 11.7497 11.7497 13.8164 13.8164 14.6559 14.6559 k = 0.6255-0.2813-0.9514 ( 2690 PWs) bands (ev): -0.9507 -0.9507 -0.8048 -0.8048 4.7093 4.7093 4.8329 4.8329 5.3443 5.3443 5.4418 5.4418 5.7251 5.7251 6.3502 6.3502 6.7231 6.7231 7.2637 7.2637 7.7870 7.7870 7.8723 7.8723 8.4016 8.4016 8.7955 8.7955 9.0721 9.0721 10.1818 10.1818 10.3466 10.3466 11.7388 11.7388 13.8528 13.8528 14.6387 14.6387 k = 0.6192-0.2599-0.9514 ( 2690 PWs) bands (ev): -0.9492 -0.9492 -0.8210 -0.8210 4.6514 4.6514 4.8218 4.8218 5.3876 5.3876 5.4889 5.4889 5.7282 5.7282 6.3292 6.3292 6.7602 6.7602 7.2445 7.2445 7.8019 7.8019 7.8721 7.8721 8.4012 8.4012 8.7819 8.7819 9.0561 9.0561 10.1985 10.1985 10.3937 10.3937 11.7468 11.7468 13.9012 13.9012 14.6237 14.6237 k = 0.6129-0.2385-0.9514 ( 2692 PWs) bands (ev): -0.9487 -0.9487 -0.8370 -0.8370 4.5916 4.5916 4.8129 4.8129 5.4278 5.4278 5.5252 5.5252 5.7411 5.7411 6.3167 6.3167 6.8029 6.8029 7.2249 7.2249 7.8171 7.8171 7.8753 7.8753 8.3992 8.3992 8.7593 8.7593 9.0501 9.0501 10.1957 10.1957 10.4316 10.4316 11.7742 11.7742 13.9621 13.9621 14.6108 14.6108 k = 0.6066-0.2171-0.9514 ( 2690 PWs) bands (ev): -0.9490 -0.9490 -0.8527 -0.8527 4.5328 4.5328 4.8037 4.8037 5.4619 5.4619 5.5510 5.5510 5.7641 5.7641 6.3140 6.3140 6.8510 6.8510 7.2055 7.2055 7.8311 7.8311 7.8831 7.8831 8.3957 8.3957 8.7293 8.7293 9.0522 9.0522 10.1746 10.1746 10.4592 10.4592 11.8203 11.8203 14.0355 14.0355 14.5999 14.5999 k = 0.6004-0.1957-0.9514 ( 2696 PWs) bands (ev): -0.9500 -0.9500 -0.8681 -0.8681 4.4760 4.4760 4.7939 4.7939 5.4867 5.4867 5.5691 5.5691 5.7957 5.7957 6.3213 6.3213 6.9041 6.9041 7.1871 7.1871 7.8434 7.8434 7.8961 7.8961 8.3911 8.3911 8.6947 8.6947 9.0596 9.0596 10.1378 10.1378 10.4756 10.4756 11.8832 11.8832 14.1213 14.1213 14.5910 14.5910 k = 0.5941-0.1743-0.9514 ( 2694 PWs) bands (ev): -0.9517 -0.9517 -0.8828 -0.8828 4.4220 4.4220 4.7833 4.7833 5.5016 5.5016 5.5815 5.5815 5.8347 5.8347 6.3378 6.3378 6.9606 6.9606 7.1709 7.1709 7.8548 7.8548 7.9132 7.9132 8.3856 8.3856 8.6579 8.6579 9.0702 9.0702 10.0887 10.0887 10.4800 10.4800 11.9603 11.9603 14.2187 14.2187 14.5844 14.5844 k = 0.5878-0.1529-0.9514 ( 2700 PWs) bands (ev): -0.9542 -0.9542 -0.8967 -0.8967 4.3708 4.3708 4.7722 4.7722 5.5090 5.5090 5.5874 5.5874 5.8803 5.8803 6.3613 6.3613 7.0159 7.0159 7.1606 7.1606 7.8667 7.8667 7.9332 7.9332 8.3793 8.3793 8.6206 8.6206 9.0822 9.0822 10.0303 10.0303 10.4723 10.4723 12.0489 12.0489 14.3258 14.3258 14.5811 14.5811 k = 0.5816-0.1315-0.9514 ( 2700 PWs) bands (ev): -0.9576 -0.9576 -0.9093 -0.9093 4.3228 4.3228 4.7606 4.7606 5.5117 5.5117 5.5867 5.5867 5.9315 5.9315 6.3895 6.3895 7.0567 7.0567 7.1687 7.1687 7.8799 7.8799 7.9554 7.9554 8.3725 8.3725 8.5845 8.5845 9.0945 9.0945 9.9657 9.9657 10.4527 10.4527 12.1465 12.1465 14.4362 14.4362 14.5863 14.5863 k = 0.5753-0.1101-0.9514 ( 2704 PWs) bands (ev): -0.9621 -0.9621 -0.9205 -0.9205 4.2781 4.2781 4.7489 4.7489 5.5117 5.5117 5.5805 5.5805 5.9868 5.9868 6.4205 6.4205 7.0667 7.0667 7.2094 7.2094 7.8943 7.8943 7.9797 7.9797 8.3658 8.3658 8.5509 8.5509 9.1064 9.1064 9.8976 9.8976 10.4215 10.4215 12.2507 12.2507 14.5170 14.5170 14.6317 14.6317 k = 0.5690-0.0887-0.9514 ( 2706 PWs) bands (ev): -0.9677 -0.9677 -0.9298 -0.9298 4.2367 4.2367 4.7373 4.7373 5.5100 5.5100 5.5705 5.5705 6.0445 6.0445 6.4527 6.4527 7.0580 7.0580 7.2687 7.2687 7.9089 7.9089 8.0066 8.0066 8.3597 8.3597 8.5211 8.5211 9.1171 9.1171 9.8283 9.8283 10.3795 10.3795 12.3594 12.3594 14.5375 14.5375 14.7462 14.7462 k = 0.5627-0.0673-0.9514 ( 2708 PWs) bands (ev): -0.9745 -0.9745 -0.9372 -0.9372 4.1988 4.1988 4.7260 4.7260 5.5072 5.5072 5.5588 5.5588 6.1029 6.1029 6.4851 6.4851 7.0434 7.0434 7.3318 7.3318 7.9218 7.9218 8.0365 8.0365 8.3557 8.3557 8.4964 8.4964 9.1263 9.1263 9.7599 9.7599 10.3274 10.3274 12.4706 12.4706 14.5405 14.5405 14.8848 14.8848 k = 0.5565-0.0459-0.9514 ( 2708 PWs) bands (ev): -0.9821 -0.9821 -0.9428 -0.9428 4.1643 4.1643 4.7152 4.7152 5.5030 5.5030 5.5470 5.5470 6.1605 6.1605 6.5174 6.5174 7.0266 7.0266 7.3929 7.3929 7.9312 7.9312 8.0682 8.0682 8.3556 8.3556 8.4789 8.4789 9.1335 9.1335 9.6946 9.6946 10.2662 10.2662 12.5823 12.5823 14.5402 14.5402 15.0302 15.0302 k = 0.5502-0.0245-0.9514 ( 2712 PWs) bands (ev): -0.9900 -0.9900 -0.9472 -0.9472 4.1333 4.1333 4.7050 4.7050 5.4971 5.4971 5.5367 5.5367 6.2160 6.2160 6.5493 6.5493 7.0088 7.0088 7.4498 7.4498 7.9351 7.9351 8.0989 8.0989 8.3600 8.3600 8.4719 8.4719 9.1385 9.1385 9.6342 9.6342 10.1969 10.1969 12.6927 12.6927 14.5392 14.5392 15.1746 15.1746 k = 0.5439-0.0031-0.9514 ( 2720 PWs) bands (ev): -0.9976 -0.9976 -0.9506 -0.9506 4.1059 4.1059 4.6957 4.6957 5.4893 5.4893 5.5290 5.5290 6.2679 6.2679 6.5811 6.5811 6.9903 6.9903 7.5016 7.5016 7.9328 7.9328 8.1249 8.1249 8.3657 8.3657 8.4820 8.4820 9.1412 9.1412 9.5808 9.5808 10.1207 10.1207 12.7997 12.7997 14.5380 14.5380 15.3089 15.3089 k = 0.5376 0.0183-0.9514 ( 2716 PWs) bands (ev): -1.0047 -1.0047 -0.9533 -0.9533 4.0822 4.0822 4.6873 4.6873 5.4802 5.4802 5.5238 5.5238 6.3149 6.3149 6.6128 6.6128 6.9711 6.9711 7.5486 7.5486 7.9237 7.9237 8.1446 8.1446 8.3673 8.3673 8.5140 8.5140 9.1422 9.1422 9.5360 9.5360 10.0391 10.0391 12.9010 12.9010 14.5368 14.5368 15.4179 15.4179 k = 0.5314 0.0396-0.9514 ( 2716 PWs) bands (ev): -1.0109 -1.0109 -0.9555 -0.9555 4.0620 4.0620 4.6801 4.6801 5.4710 5.4710 5.5204 5.5204 6.3558 6.3558 6.6447 6.6447 6.9512 6.9512 7.5912 7.5912 7.9085 7.9085 8.1588 8.1588 8.3646 8.3646 8.5631 8.5631 9.1425 9.1425 9.5011 9.5011 9.9538 9.9538 12.9941 12.9941 14.5357 14.5357 15.4852 15.4852 k = 0.5251 0.0610-0.9514 ( 2714 PWs) bands (ev): -1.0161 -1.0161 -0.9572 -0.9572 4.0455 4.0455 4.6740 4.6740 5.4626 5.4626 5.5182 5.5182 6.3898 6.3898 6.6765 6.6765 6.9305 6.9305 7.6305 7.6305 7.8882 7.8882 8.1694 8.1694 8.3598 8.3598 8.6191 8.6191 9.1445 9.1445 9.4771 9.4771 9.8670 9.8670 13.0762 13.0762 14.5347 14.5347 15.5106 15.5106 k = 0.5188 0.0824-0.9514 ( 2712 PWs) bands (ev): -1.0202 -1.0202 -0.9586 -0.9586 4.0326 4.0326 4.6692 4.6692 5.4556 5.4556 5.5167 5.5167 6.4163 6.4163 6.7076 6.7076 6.9093 6.9093 7.6671 7.6671 7.8640 7.8640 8.1775 8.1775 8.3550 8.3550 8.6722 8.6722 9.1503 9.1503 9.4644 9.4644 9.7819 9.7819 13.1443 13.1443 14.5338 14.5338 15.5117 15.5117 k = 0.5125 0.1038-0.9514 ( 2714 PWs) bands (ev): -1.0232 -1.0232 -0.9595 -0.9595 4.0234 4.0234 4.6657 4.6657 5.4505 5.4505 5.5157 5.5157 6.4351 6.4351 6.7364 6.7364 6.8883 6.8883 7.7012 7.7012 7.8375 7.8375 8.1834 8.1834 8.3509 8.3509 8.7144 8.7144 9.1605 9.1605 9.4637 9.4637 9.7032 9.7032 13.1957 13.1957 14.5332 14.5332 15.5047 15.5047 k = 0.5063 0.1252-0.9514 ( 2712 PWs) bands (ev): -1.0251 -1.0251 -0.9601 -0.9601 4.0179 4.0179 4.6636 4.6636 5.4473 5.4473 5.5152 5.5152 6.4463 6.4463 6.7596 6.7596 6.8702 6.8702 7.7319 7.7319 7.8108 7.8108 8.1872 8.1872 8.3482 8.3482 8.7409 8.7409 9.1714 9.1714 9.4734 9.4734 9.6404 9.6404 13.2276 13.2276 14.5327 14.5327 15.4980 15.4980 k = 0.5000 0.1466-0.9514 ( 2708 PWs) bands (ev): -1.0257 -1.0257 -0.9603 -0.9603 4.0160 4.0160 4.6629 4.6629 5.4462 5.4462 5.5150 5.5150 6.4501 6.4501 6.7695 6.7695 6.8621 6.8621 7.7492 7.7492 7.7948 7.7948 8.1884 8.1884 8.3473 8.3473 8.7498 8.7498 9.1762 9.1762 9.4816 9.4816 9.6132 9.6132 13.2385 13.2385 14.5326 14.5326 15.4954 15.4954 k = 0.5000 0.1466-0.9514 ( 2708 PWs) bands (ev): -1.0257 -1.0257 -0.9603 -0.9603 4.0160 4.0160 4.6629 4.6629 5.4462 5.4462 5.5150 5.5150 6.4501 6.4501 6.7695 6.7695 6.8621 6.8621 7.7492 7.7492 7.7948 7.7948 8.1884 8.1884 8.3473 8.3473 8.7498 8.7498 9.1762 9.1762 9.4816 9.4816 9.6132 9.6132 13.2385 13.2385 14.5326 14.5326 15.4954 15.4954 k = 0.5174 0.1517-0.9415 ( 2711 PWs) bands (ev): -1.0278 -1.0278 -0.9583 -0.9583 4.0153 4.0153 4.6628 4.6628 5.4462 5.4462 5.5167 5.5167 6.4493 6.4493 6.7570 6.7570 6.8739 6.8739 7.7456 7.7456 7.7980 7.7980 8.1901 8.1901 8.3471 8.3471 8.7514 8.7514 9.1763 9.1763 9.4756 9.4756 9.6217 9.6217 13.2347 13.2347 14.5094 14.5094 15.4972 15.4972 k = 0.5349 0.1568-0.9316 ( 2705 PWs) bands (ev): -1.0337 -1.0337 -0.9529 -0.9529 4.0131 4.0131 4.6624 4.6624 5.4462 5.4462 5.5218 5.5218 6.4469 6.4469 6.7298 6.7298 6.8989 6.8989 7.7371 7.7371 7.8055 7.8055 8.1952 8.1952 8.3467 8.3467 8.7561 8.7561 9.1767 9.1767 9.4608 9.4608 9.6439 9.6439 13.2233 13.2233 14.4442 14.4442 15.5014 15.5014 k = 0.5523 0.1619-0.9216 ( 2709 PWs) bands (ev): -1.0422 -1.0422 -0.9453 -0.9453 4.0096 4.0096 4.6616 4.6616 5.4463 5.4463 5.5301 5.5301 6.4427 6.4427 6.6981 6.6981 6.9273 6.9273 7.7265 7.7265 7.8145 7.8145 8.2030 8.2030 8.3464 8.3464 8.7639 8.7639 9.1774 9.1774 9.4421 9.4421 9.6749 9.6749 13.2045 13.2045 14.3471 14.3471 15.5054 15.5054 k = 0.5697 0.1671-0.9117 ( 2707 PWs) bands (ev): -1.0522 -1.0522 -0.9365 -0.9365 4.0049 4.0049 4.6604 4.6604 5.4464 5.4464 5.5417 5.5417 6.4368 6.4368 6.6656 6.6656 6.9555 6.9555 7.7154 7.7154 7.8236 7.8236 8.2131 8.2131 8.3465 8.3465 8.7745 8.7745 9.1783 9.1783 9.4224 9.4224 9.7119 9.7119 13.1789 13.1789 14.2289 14.2289 15.5079 15.5079 k = 0.5871 0.1722-0.9017 ( 2711 PWs) bands (ev): -1.0633 -1.0633 -0.9269 -0.9269 3.9991 3.9991 4.6586 4.6586 5.4465 5.4465 5.5564 5.5564 6.4287 6.4287 6.6341 6.6341 6.9824 6.9824 7.7043 7.7043 7.8322 7.8322 8.2241 8.2241 8.3479 8.3479 8.7878 8.7878 9.1796 9.1796 9.4029 9.4029 9.7536 9.7536 13.1469 13.1469 14.0982 14.0982 15.5078 15.5078 k = 0.6046 0.1773-0.8918 ( 2711 PWs) bands (ev): -1.0752 -1.0752 -0.9168 -0.9168 3.9925 3.9925 4.6561 4.6561 5.4467 5.4467 5.5739 5.5739 6.4184 6.4184 6.6048 6.6048 7.0071 7.0071 7.6938 7.6938 7.8401 7.8401 8.2349 8.2349 8.3514 8.3514 8.8035 8.8035 9.1811 9.1811 9.3842 9.3842 9.7994 9.7994 13.1092 13.1092 13.9612 13.9612 15.5050 15.5050 k = 0.6220 0.1824-0.8818 ( 2713 PWs) bands (ev): -1.0877 -1.0877 -0.9065 -0.9065 3.9854 3.9854 4.6526 4.6526 5.4470 5.4470 5.5942 5.5942 6.4056 6.4056 6.5784 6.5784 7.0294 7.0294 7.6841 7.6841 7.8472 7.8472 8.2440 8.2440 8.3578 8.3578 8.8214 8.8214 9.1829 9.1829 9.3668 9.3668 9.8489 9.8489 13.0664 13.0664 13.8224 13.8224 15.4985 15.4985 k = 0.6394 0.1875-0.8719 ( 2712 PWs) bands (ev): -1.1008 -1.1008 -0.8960 -0.8960 3.9779 3.9779 4.6481 4.6481 5.4473 5.4473 5.6170 5.6170 6.3903 6.3903 6.5555 6.5555 7.0491 7.0491 7.6752 7.6752 7.8535 7.8535 8.2504 8.2504 8.3675 8.3675 8.8410 8.8410 9.1849 9.1849 9.3510 9.3510 9.9019 9.9019 13.0193 13.0193 13.6848 13.6848 15.4874 15.4874 k = 0.6568 0.1926-0.8619 ( 2710 PWs) bands (ev): -1.1143 -1.1143 -0.8854 -0.8854 3.9703 3.9703 4.6424 4.6424 5.4477 5.4477 5.6421 5.6421 6.3729 6.3729 6.5363 6.5363 7.0659 7.0659 7.6673 7.6673 7.8590 7.8590 8.2539 8.2539 8.3800 8.3800 8.8620 8.8620 9.1868 9.1868 9.3374 9.3374 9.9581 9.9581 12.9686 12.9686 13.5508 13.5508 15.4695 15.4695 k = 0.6568 0.1926-0.8619 ( 2710 PWs) bands (ev): -1.1143 -1.1143 -0.8854 -0.8854 3.9703 3.9703 4.6424 4.6424 5.4477 5.4477 5.6421 5.6421 6.3729 6.3729 6.5363 6.5363 7.0659 7.0659 7.6673 7.6673 7.8590 7.8590 8.2539 8.2539 8.3800 8.3800 8.8620 8.8620 9.1868 9.1868 9.3374 9.3374 9.9581 9.9581 12.9686 12.9686 13.5508 13.5508 15.4695 15.4695 k = 0.6533 0.1916-0.8403 ( 2711 PWs) bands (ev): -1.1197 -1.1197 -0.8986 -0.8986 3.9671 3.9671 4.6662 4.6662 5.4378 5.4378 5.6543 5.6543 6.3413 6.3413 6.5300 6.5300 7.0583 7.0583 7.6559 7.6559 7.8643 7.8643 8.2699 8.2699 8.4069 8.4069 8.9055 8.9055 9.2038 9.2038 9.4081 9.4081 9.8904 9.8904 12.9830 12.9830 13.4666 13.4666 15.4830 15.4830 k = 0.6497 0.1905-0.8187 ( 2710 PWs) bands (ev): -1.1295 -1.1295 -0.9128 -0.9128 3.9664 3.9664 4.6930 4.6930 5.4267 5.4267 5.6699 5.6699 6.3026 6.3026 6.5314 6.5314 7.0437 7.0437 7.6387 7.6387 7.8676 7.8676 8.2744 8.2744 8.4533 8.4533 8.9573 8.9573 9.2254 9.2254 9.4747 9.4747 9.8359 9.8359 12.9972 12.9972 13.3844 13.3844 15.4959 15.4959 k = 0.6461 0.1895-0.7971 ( 2708 PWs) bands (ev): -1.1433 -1.1433 -0.9282 -0.9282 3.9686 3.9686 4.7219 4.7219 5.4148 5.4148 5.6878 5.6878 6.2624 6.2624 6.5365 6.5365 7.0238 7.0238 7.6139 7.6139 7.8698 7.8698 8.2760 8.2760 8.5102 8.5102 9.0146 9.0146 9.2527 9.2527 9.5263 9.5263 9.8051 9.8051 13.0114 13.0114 13.3051 13.3051 15.5082 15.5082 k = 0.6426 0.1884-0.7754 ( 2712 PWs) bands (ev): -1.1606 -1.1606 -0.9451 -0.9451 3.9738 3.9738 4.7524 4.7524 5.4021 5.4021 5.7065 5.7065 6.2255 6.2255 6.5429 6.5429 7.0004 7.0004 7.5812 7.5812 7.8717 7.8717 8.2795 8.2795 8.5701 8.5701 9.0753 9.0753 9.2858 9.2858 9.5492 9.5492 9.8131 9.8131 13.0252 13.0252 13.2294 13.2294 15.5198 15.5198 k = 0.6390 0.1874-0.7538 ( 2705 PWs) bands (ev): -1.1812 -1.1812 -0.9634 -0.9634 3.9824 3.9824 4.7836 4.7836 5.3887 5.3887 5.7235 5.7235 6.1961 6.1961 6.5490 6.5490 6.9752 6.9752 7.5411 7.5411 7.8742 7.8742 8.2860 8.2860 8.6284 8.6284 9.1369 9.1369 9.3232 9.3232 9.5476 9.5476 9.8594 9.8594 13.0386 13.0386 13.1584 13.1584 15.5306 15.5306 k = 0.6354 0.1863-0.7322 ( 2705 PWs) bands (ev): -1.2045 -1.2045 -0.9836 -0.9836 3.9942 3.9942 4.8148 4.8148 5.3748 5.3748 5.7354 5.7354 6.1785 6.1785 6.5538 6.5538 6.9497 6.9497 7.4949 7.4949 7.8776 7.8776 8.2951 8.2951 8.6820 8.6820 9.1952 9.1952 9.3616 9.3616 9.5459 9.5459 9.9268 9.9268 13.0483 13.0483 13.0962 13.0962 15.5404 15.5404 k = 0.6319 0.1853-0.7106 ( 2706 PWs) bands (ev): -1.2302 -1.2302 -1.0055 -1.0055 4.0096 4.0096 4.8455 4.8455 5.3604 5.3604 5.7387 5.7387 6.1763 6.1763 6.5566 6.5566 6.9253 6.9253 7.4443 7.4443 7.8820 7.8820 8.3058 8.3058 8.7289 8.7289 9.2402 9.2402 9.4009 9.4009 9.5655 9.5655 10.0031 10.0031 13.0212 13.0212 13.0765 13.0765 15.5493 15.5493 k = 0.6283 0.1842-0.6890 ( 2705 PWs) bands (ev): -1.2578 -1.2578 -1.0294 -1.0294 4.0285 4.0285 4.8750 4.8750 5.3456 5.3456 5.7316 5.7316 6.1909 6.1909 6.5569 6.5569 6.9035 6.9035 7.3911 7.3911 7.8871 7.8871 8.3174 8.3174 8.7684 8.7684 9.2604 9.2604 9.4514 9.4514 9.6114 9.6114 10.0831 10.0831 12.9699 12.9699 13.0880 13.0880 15.5570 15.5570 k = 0.6248 0.1832-0.6673 ( 2702 PWs) bands (ev): -1.2870 -1.2870 -1.0551 -1.0551 4.0508 4.0508 4.9031 4.9031 5.3305 5.3305 5.7152 5.7152 6.2199 6.2199 6.5550 6.5550 6.8856 6.8856 7.3368 7.3368 7.8925 7.8925 8.3293 8.3293 8.8007 8.8007 9.2595 9.2595 9.5169 9.5169 9.6759 9.6759 10.1643 10.1643 12.9235 12.9235 13.1023 13.1023 15.5636 15.5636 k = 0.6212 0.1821-0.6457 ( 2708 PWs) bands (ev): -1.3175 -1.3175 -1.0828 -1.0828 4.0767 4.0767 4.9292 4.9292 5.3151 5.3151 5.6921 5.6921 6.2575 6.2575 6.5527 6.5527 6.8727 6.8727 7.2828 7.2828 7.8978 7.8978 8.3414 8.3414 8.8264 8.8264 9.2501 9.2501 9.5907 9.5907 9.7514 9.7514 10.2457 10.2457 12.8852 12.8852 13.1174 13.1174 15.5690 15.5690 k = 0.6176 0.1811-0.6241 ( 2714 PWs) bands (ev): -1.3490 -1.3490 -1.1121 -1.1121 4.1059 4.1059 4.9533 4.9533 5.2996 5.2996 5.6655 5.6655 6.2946 6.2946 6.5545 6.5545 6.8655 6.8655 7.2308 7.2308 7.9027 7.9027 8.3536 8.3536 8.8463 8.8463 9.2403 9.2403 9.6672 9.6672 9.8330 9.8330 10.3269 10.3269 12.8563 12.8563 13.1329 13.1329 15.5730 15.5730 k = 0.6141 0.1801-0.6025 ( 2716 PWs) bands (ev): -1.3813 -1.3813 -1.1431 -1.1431 4.1383 4.1383 4.9749 4.9749 5.2839 5.2839 5.6376 5.6376 6.3200 6.3200 6.5670 6.5670 6.8649 6.8649 7.1822 7.1822 7.9070 7.9070 8.3664 8.3664 8.8612 8.8612 9.2335 9.2335 9.7435 9.7435 9.9172 9.9172 10.4079 10.4079 12.8379 12.8379 13.1489 13.1489 15.5757 15.5757 k = 0.6105 0.1790-0.5808 ( 2714 PWs) bands (ev): -1.4142 -1.4142 -1.1755 -1.1755 4.1739 4.1739 4.9939 4.9939 5.2682 5.2682 5.6103 5.6103 6.3254 6.3254 6.5928 6.5928 6.8733 6.8733 7.1392 7.1392 7.9106 7.9106 8.3800 8.3800 8.8717 8.8717 9.2310 9.2310 9.8183 9.8183 10.0007 10.0007 10.4891 10.4891 12.8310 12.8310 13.1653 13.1653 15.5769 15.5769 k = 0.6069 0.1780-0.5592 ( 2726 PWs) bands (ev): -1.4474 -1.4474 -1.2091 -1.2091 4.2124 4.2124 5.0102 5.0102 5.2527 5.2527 5.5847 5.5847 6.3123 6.3123 6.6221 6.6221 6.8950 6.8950 7.1039 7.1039 7.9139 7.9139 8.3947 8.3947 8.8789 8.8789 9.2329 9.2329 9.8905 9.8905 10.0809 10.0809 10.5712 10.5712 12.8363 12.8363 13.1820 13.1820 15.5768 15.5768 k = 0.6034 0.1769-0.5376 ( 2726 PWs) bands (ev): -1.4808 -1.4808 -1.2439 -1.2439 4.2536 4.2536 5.0236 5.0236 5.2373 5.2373 5.5617 5.5617 6.2868 6.2868 6.6403 6.6403 6.9342 6.9342 7.0795 7.0795 7.9174 7.9174 8.4109 8.4109 8.8834 8.8834 9.2387 9.2387 9.9593 9.9593 10.1556 10.1556 10.6552 10.6552 12.8542 12.8542 13.1991 13.1991 15.5754 15.5754 k = 0.5998 0.1759-0.5160 ( 2716 PWs) bands (ev): -1.5142 -1.5142 -1.2795 -1.2795 4.2973 4.2973 5.0340 5.0340 5.2224 5.2224 5.5417 5.5417 6.2538 6.2538 6.6399 6.6399 6.9845 6.9845 7.0730 7.0730 7.9221 7.9221 8.4286 8.4286 8.8864 8.8864 9.2476 9.2476 10.0236 10.0236 10.2239 10.2239 10.7416 10.7416 12.8848 12.8848 13.2167 13.2167 15.5730 15.5730 k = 0.5962 0.1748-0.4943 ( 2716 PWs) bands (ev): -1.5475 -1.5475 -1.3158 -1.3158 4.3433 4.3433 5.0412 5.0412 5.2080 5.2080 5.5251 5.5251 6.2163 6.2163 6.6232 6.6232 7.0163 7.0163 7.1073 7.1073 7.9295 7.9295 8.4479 8.4479 8.8886 8.8886 9.2587 9.2587 10.0820 10.0820 10.2863 10.2863 10.8310 10.8310 12.9272 12.9272 13.2351 13.2351 15.5696 15.5696 k = 0.5927 0.1738-0.4727 ( 2708 PWs) bands (ev): -1.5805 -1.5805 -1.3526 -1.3526 4.3911 4.3911 5.0455 5.0455 5.1944 5.1944 5.5119 5.5119 6.1760 6.1760 6.5952 6.5952 7.0252 7.0252 7.1775 7.1775 7.9412 7.9412 8.4687 8.4687 8.8907 8.8907 9.2714 9.2714 10.1324 10.1324 10.3446 10.3446 10.9230 10.9230 12.9800 12.9800 13.2550 13.2550 15.5658 15.5658 k = 0.5891 0.1727-0.4511 ( 2710 PWs) bands (ev): -1.6131 -1.6131 -1.3896 -1.3896 4.4406 4.4406 5.0470 5.0470 5.1817 5.1817 5.5020 5.5020 6.1340 6.1340 6.5603 6.5603 7.0317 7.0317 7.2552 7.2552 7.9595 7.9595 8.4907 8.4907 8.8935 8.8935 9.2848 9.2848 10.1731 10.1731 10.4015 10.4015 11.0174 11.0174 13.0401 13.0401 13.2783 13.2783 15.5619 15.5619 k = 0.5855 0.1717-0.4295 ( 2708 PWs) bands (ev): -1.6451 -1.6451 -1.4267 -1.4267 4.4913 4.4913 5.0460 5.0460 5.1700 5.1700 5.4951 5.4951 6.0912 6.0912 6.5215 6.5215 7.0400 7.0400 7.3296 7.3296 7.9865 7.9865 8.5136 8.5136 8.8978 8.8978 9.2985 9.2985 10.2032 10.2032 10.4594 10.4594 11.1134 11.1134 13.1018 13.1018 13.3089 13.3089 15.5587 15.5587 k = 0.5820 0.1707-0.4078 ( 2706 PWs) bands (ev): -1.6765 -1.6765 -1.4637 -1.4637 4.5428 4.5428 5.0432 5.0432 5.1595 5.1595 5.4906 5.4906 6.0480 6.0480 6.4807 6.4807 7.0499 7.0499 7.3957 7.3957 8.0237 8.0237 8.5373 8.5373 8.9043 8.9043 9.3123 9.3123 10.2234 10.2234 10.5195 10.5195 11.2103 11.2103 13.1559 13.1559 13.3539 13.3539 15.5567 15.5567 k = 0.5784 0.1696-0.3862 ( 2705 PWs) bands (ev): -1.7072 -1.7072 -1.5004 -1.5004 4.5946 4.5946 5.0393 5.0393 5.1501 5.1501 5.4880 5.4880 6.0050 6.0050 6.4392 6.4392 7.0610 7.0610 7.4510 7.4510 8.0712 8.0712 8.5613 8.5613 8.9139 8.9139 9.3258 9.3258 10.2358 10.2358 10.5820 10.5820 11.3075 11.3075 13.1944 13.1944 13.4191 13.4191 15.5570 15.5570 k = 0.5749 0.1686-0.3646 ( 2708 PWs) bands (ev): -1.7370 -1.7370 -1.5366 -1.5366 4.6460 4.6460 5.0352 5.0352 5.1418 5.1418 5.4867 5.4867 5.9626 5.9626 6.3981 6.3981 7.0726 7.0726 7.4954 7.4954 8.1268 8.1268 8.5850 8.5850 8.9277 8.9277 9.3392 9.3392 10.2426 10.2426 10.6465 10.6465 11.4047 11.4047 13.2172 13.2172 13.5019 13.5019 15.5606 15.5606 k = 0.5713 0.1675-0.3430 ( 2702 PWs) bands (ev): -1.7660 -1.7660 -1.5721 -1.5721 4.6961 4.6961 5.0315 5.0315 5.1349 5.1349 5.4860 5.4860 5.9214 5.9214 6.3579 6.3579 7.0842 7.0842 7.5305 7.5305 8.1867 8.1867 8.6076 8.6076 8.9466 8.9466 9.3526 9.3526 10.2468 10.2468 10.7128 10.7128 11.5013 11.5013 13.2291 13.2291 13.5948 13.5948 15.5686 15.5686 k = 0.5677 0.1665-0.3213 ( 2701 PWs) bands (ev): -1.7939 -1.7939 -1.6069 -1.6069 4.7440 4.7440 5.0294 5.0294 5.1295 5.1295 5.4852 5.4852 5.8817 5.8817 6.3190 6.3190 7.0955 7.0955 7.5589 7.5589 8.2465 8.2465 8.6282 8.6282 8.9710 8.9710 9.3666 9.3666 10.2511 10.2511 10.7807 10.7807 11.5972 11.5972 13.2333 13.2333 13.6918 13.6918 15.5825 15.5825 k = 0.5642 0.1654-0.2997 ( 2703 PWs) bands (ev): -1.8208 -1.8208 -1.6407 -1.6407 4.7881 4.7881 5.0297 5.0297 5.1261 5.1261 5.4837 5.4837 5.8440 5.8440 6.2820 6.2820 7.1061 7.1061 7.5830 7.5830 8.3025 8.3025 8.6456 8.6456 9.0005 9.0005 9.3815 9.3815 10.2583 10.2583 10.8499 10.8499 11.6920 11.6920 13.2314 13.2314 13.7883 13.7883 15.6035 15.6035 k = 0.5606 0.1644-0.2781 ( 2711 PWs) bands (ev): -1.8465 -1.8465 -1.6735 -1.6735 4.8265 4.8265 5.0331 5.0331 5.1256 5.1256 5.4809 5.4809 5.8091 5.8091 6.2470 6.2470 7.1157 7.1157 7.6047 7.6047 8.3524 8.3524 8.6591 8.6591 9.0329 9.0329 9.3978 9.3978 10.2716 10.2716 10.9207 10.9207 11.7856 11.7856 13.2242 13.2242 13.8807 13.8807 15.6328 15.6328 k = 0.5570 0.1633-0.2565 ( 2713 PWs) bands (ev): -1.8711 -1.8711 -1.7050 -1.7050 4.8577 4.8577 5.0393 5.0393 5.1296 5.1296 5.4762 5.4762 5.7775 5.7775 6.2143 6.2143 7.1243 7.1243 7.6257 7.6257 8.3955 8.3955 8.6683 8.6683 9.0652 9.0652 9.4154 9.4154 10.2942 10.2942 10.9930 10.9930 11.8777 11.8777 13.2119 13.2119 13.9662 13.9662 15.6710 15.6710 k = 0.5535 0.1623-0.2349 ( 2713 PWs) bands (ev): -1.8943 -1.8943 -1.7353 -1.7353 4.8809 4.8809 5.0466 5.0466 5.1400 5.1400 5.4691 5.4691 5.7499 5.7499 6.1841 6.1841 7.1318 7.1318 7.6467 7.6467 8.4320 8.4320 8.6733 8.6733 9.0939 9.0939 9.4334 9.4334 10.3290 10.3290 11.0670 11.0670 11.9679 11.9679 13.1948 13.1948 14.0425 14.0425 15.7180 15.7180 k = 0.5499 0.1612-0.2132 ( 2711 PWs) bands (ev): -1.9163 -1.9163 -1.7640 -1.7640 4.8973 4.8973 5.0524 5.0524 5.1575 5.1575 5.4597 5.4597 5.7269 5.7269 6.1564 6.1564 7.1380 7.1380 7.6683 7.6683 8.4628 8.4628 8.6743 8.6743 9.1170 9.1170 9.4498 9.4498 10.3783 10.3783 11.1429 11.1429 12.0560 12.0560 13.1730 13.1730 14.1081 14.1081 15.7719 15.7719 k = 0.5463 0.1602-0.1916 ( 2703 PWs) bands (ev): -1.9370 -1.9370 -1.7913 -1.7913 4.9088 4.9088 5.0558 5.0558 5.1798 5.1798 5.4481 5.4481 5.7090 5.7090 6.1314 6.1314 7.1432 7.1432 7.6910 7.6910 8.4889 8.4889 8.6716 8.6716 9.1340 9.1340 9.4622 9.4622 10.4428 10.4428 11.2209 11.2209 12.1416 12.1416 13.1466 13.1466 14.1624 14.1624 15.8282 15.8282 k = 0.5428 0.1592-0.1700 ( 2703 PWs) bands (ev): -1.9562 -1.9562 -1.8169 -1.8169 4.9176 4.9176 5.0574 5.0574 5.2029 5.2029 5.4355 5.4355 5.6964 5.6964 6.1090 6.1090 7.1473 7.1473 7.7149 7.7149 8.5112 8.5112 8.6656 8.6656 9.1457 9.1457 9.4690 9.4690 10.5214 10.5214 11.3014 11.3014 12.2240 12.2240 13.1160 13.1160 14.2055 14.2055 15.8787 15.8787 k = 0.5392 0.1581-0.1484 ( 2705 PWs) bands (ev): -1.9740 -1.9740 -1.8407 -1.8407 4.9252 4.9252 5.0580 5.0580 5.2224 5.2224 5.4237 5.4237 5.6891 5.6891 6.0891 6.0891 7.1505 7.1505 7.7397 7.7397 8.5303 8.5303 8.6565 8.6565 9.1534 9.1534 9.4695 9.4695 10.6116 10.6116 11.3845 11.3845 12.3027 12.3027 13.0813 13.0813 14.2384 14.2384 15.9097 15.9097 k = 0.5356 0.1571-0.1267 ( 2701 PWs) bands (ev): -1.9904 -1.9904 -1.8628 -1.8628 4.9325 4.9325 5.0582 5.0582 5.2346 5.2346 5.4146 5.4146 5.6869 5.6869 6.0717 6.0717 7.1529 7.1529 7.7656 7.7656 8.5466 8.5466 8.6449 8.6449 9.1586 9.1586 9.4643 9.4643 10.7098 10.7098 11.4707 11.4707 12.3768 12.3768 13.0430 13.0430 14.2622 14.2622 15.9041 15.9041 k = 0.5321 0.1560-0.1051 ( 2700 PWs) bands (ev): -2.0052 -2.0052 -1.8830 -1.8830 4.9402 4.9402 5.0584 5.0584 5.2374 5.2374 5.4097 5.4097 5.6897 5.6897 6.0564 6.0564 7.1547 7.1547 7.7920 7.7920 8.5602 8.5602 8.6314 8.6314 9.1624 9.1624 9.4542 9.4542 10.8122 10.8122 11.5602 11.5602 12.4453 12.4453 13.0017 13.0017 14.2784 14.2784 15.8549 15.8549 k = 0.5285 0.1550-0.0835 ( 2699 PWs) bands (ev): -2.0186 -2.0186 -1.9012 -1.9012 4.9486 4.9486 5.0586 5.0586 5.2308 5.2308 5.4087 5.4087 5.6968 5.6968 6.0431 6.0431 7.1560 7.1560 7.8188 7.8188 8.5698 8.5698 8.6179 8.6179 9.1657 9.1657 9.4404 9.4404 10.9148 10.9148 11.6531 11.6531 12.5071 12.5071 12.9578 12.9578 14.2885 14.2885 15.7749 15.7749 k = 0.5250 0.1539-0.0619 ( 2695 PWs) bands (ev): -2.0304 -2.0304 -1.9175 -1.9175 4.9580 4.9580 5.0591 5.0591 5.2174 5.2174 5.4098 5.4098 5.7076 5.7076 6.0316 6.0316 7.1569 7.1569 7.8455 7.8455 8.5714 8.5714 8.6092 8.6092 9.1693 9.1693 9.4241 9.4241 11.0142 11.0142 11.7493 11.7493 12.5607 12.5607 12.9122 12.9122 14.2939 14.2939 15.6811 15.6811 k = 0.5214 0.1529-0.0402 ( 2691 PWs) bands (ev): -2.0407 -2.0407 -1.9317 -1.9317 4.9683 4.9683 5.0598 5.0598 5.1996 5.1996 5.4111 5.4111 5.7208 5.7208 6.0215 6.0215 7.1575 7.1575 7.8714 7.8714 8.5611 8.5611 8.6099 8.6099 9.1736 9.1736 9.4064 9.4064 11.1071 11.1071 11.8481 11.8481 12.6048 12.6048 12.8656 12.8656 14.2960 14.2960 15.5843 15.5843 k = 0.5178 0.1518-0.0186 ( 2687 PWs) bands (ev): -2.0494 -2.0494 -1.9438 -1.9438 4.9795 4.9795 5.0607 5.0607 5.1796 5.1796 5.4118 5.4118 5.7352 5.7352 6.0128 6.0128 7.1580 7.1580 7.8960 7.8960 8.5448 8.5448 8.6151 8.6151 9.1787 9.1787 9.3881 9.3881 11.1907 11.1907 11.9483 11.9483 12.6375 12.6375 12.8196 12.8196 14.2958 14.2958 15.4917 15.4917 k = 0.5143 0.1508 0.0030 ( 2691 PWs) bands (ev): -2.0565 -2.0565 -1.9537 -1.9537 4.9915 4.9915 5.0621 5.0621 5.1588 5.1588 5.4119 5.4119 5.7493 5.7493 6.0054 6.0054 7.1582 7.1582 7.9183 7.9183 8.5275 8.5275 8.6207 8.6207 9.1847 9.1847 9.3703 9.3703 11.2627 11.2627 12.0476 12.0476 12.6559 12.6559 12.7770 12.7770 14.2944 14.2944 15.4085 15.4085 k = 0.5107 0.1497 0.0246 ( 2691 PWs) bands (ev): -2.0621 -2.0621 -1.9615 -1.9615 5.0037 5.0037 5.0642 5.0642 5.1381 5.1381 5.4114 5.4114 5.7619 5.7619 5.9993 5.9993 7.1584 7.1584 7.9373 7.9373 8.5118 8.5118 8.6256 8.6256 9.1912 9.1912 9.3540 9.3540 11.3211 11.3211 12.1426 12.1426 12.6534 12.6534 12.7456 12.7456 14.2926 14.2926 15.3392 15.3392 k = 0.5071 0.1487 0.0463 ( 2692 PWs) bands (ev): -2.0660 -2.0660 -1.9671 -1.9671 5.0151 5.0151 5.0678 5.0678 5.1184 5.1184 5.4108 5.4108 5.7718 5.7718 5.9947 5.9947 7.1585 7.1585 7.9521 7.9521 8.4991 8.4991 8.6292 8.6292 9.1973 9.1973 9.3405 9.3405 11.3643 11.3643 12.2282 12.2282 12.6267 12.6267 12.7320 12.7320 14.2910 14.2910 15.2871 15.2871 k = 0.5036 0.1477 0.0679 ( 2690 PWs) bands (ev): -2.0684 -2.0684 -1.9704 -1.9704 5.0235 5.0235 5.0742 5.0742 5.1006 5.1006 5.4103 5.4103 5.7781 5.7781 5.9917 5.9917 7.1586 7.1586 7.9614 7.9614 8.4909 8.4909 8.6314 8.6314 9.2019 9.2019 9.3314 9.3314 11.3907 11.3907 12.2943 12.2943 12.5921 12.5921 12.7282 12.7282 14.2900 14.2900 15.2548 15.2548 k = 0.5000 0.1466 0.0895 ( 2690 PWs) bands (ev): -2.0692 -2.0692 -1.9715 -1.9715 5.0267 5.0267 5.0828 5.0828 5.0878 5.0878 5.4101 5.4101 5.7803 5.7803 5.9908 5.9908 7.1586 7.1586 7.9646 7.9646 8.4881 8.4881 8.6321 8.6321 9.2036 9.2036 9.3281 9.3281 11.3997 11.3997 12.3215 12.3215 12.5751 12.5751 12.7273 12.7273 14.2896 14.2896 15.2438 15.2438 k = 0.5000-0.7793-0.4757 ( 2712 PWs) bands (ev): -1.2386 -1.2386 -0.7109 -0.7109 4.0325 4.0325 4.2801 4.2801 5.5510 5.5510 5.9610 5.9610 6.2397 6.2397 6.4692 6.4692 7.3391 7.3391 7.6537 7.6537 7.7199 7.7199 8.1639 8.1639 8.2148 8.2148 8.8588 8.8588 8.9788 8.9788 9.5032 9.5032 11.1038 11.1038 12.0762 12.0762 12.7234 12.7234 14.5159 14.5159 k = 0.5196-0.7701-0.4701 ( 2714 PWs) bands (ev): -1.2381 -1.2381 -0.7117 -0.7117 4.0304 4.0304 4.2837 4.2837 5.5502 5.5502 5.9595 5.9595 6.2407 6.2407 6.4687 6.4687 7.3372 7.3372 7.6507 7.6507 7.7250 7.7250 8.1644 8.1644 8.2165 8.2165 8.8586 8.8586 8.9798 8.9798 9.5002 9.5002 11.0975 11.0975 12.0818 12.0818 12.7258 12.7258 14.5226 14.5226 k = 0.5392-0.7609-0.4645 ( 2710 PWs) bands (ev): -1.2365 -1.2365 -0.7140 -0.7140 4.0247 4.0247 4.2942 4.2942 5.5477 5.5477 5.9549 5.9549 6.2438 6.2438 6.4671 6.4671 7.3314 7.3314 7.6441 7.6441 7.7377 7.7377 8.1659 8.1659 8.2217 8.2217 8.8581 8.8581 8.9826 8.9826 9.4914 9.4914 11.0787 11.0787 12.0983 12.0983 12.7330 12.7330 14.5424 14.5424 k = 0.5588-0.7518-0.4589 ( 2708 PWs) bands (ev): -1.2339 -1.2339 -0.7179 -0.7179 4.0164 4.0164 4.3105 4.3105 5.5438 5.5438 5.9472 5.9472 6.2488 6.2488 6.4648 6.4648 7.3219 7.3219 7.6374 7.6374 7.7539 7.7539 8.1682 8.1682 8.2305 8.2305 8.8575 8.8575 8.9871 8.9871 9.4772 9.4772 11.0478 11.0478 12.1253 12.1253 12.7456 12.7456 14.5747 14.5747 k = 0.5784-0.7426-0.4533 ( 2702 PWs) bands (ev): -1.2302 -1.2302 -0.7232 -0.7232 4.0066 4.0066 4.3312 4.3312 5.5385 5.5385 5.9362 5.9362 6.2557 6.2557 6.4622 6.4622 7.3092 7.3092 7.6325 7.6325 7.7711 7.7711 8.1712 8.1712 8.2425 8.2425 8.8570 8.8570 8.9931 8.9931 9.4583 9.4583 11.0054 11.0054 12.1619 12.1619 12.7641 12.7641 14.6184 14.6184 k = 0.5980-0.7335-0.4478 ( 2705 PWs) bands (ev): -1.2255 -1.2255 -0.7301 -0.7301 3.9964 3.9964 4.3552 4.3552 5.5320 5.5320 5.9218 5.9218 6.2644 6.2644 6.4597 6.4597 7.2936 7.2936 7.6298 7.6298 7.7880 7.7880 8.1750 8.1750 8.2577 8.2577 8.8571 8.8571 9.0005 9.0005 9.4356 9.4356 10.9523 10.9523 12.2071 12.2071 12.7892 12.7892 14.6724 14.6724 k = 0.6176-0.7243-0.4422 ( 2711 PWs) bands (ev): -1.2198 -1.2198 -0.7384 -0.7384 3.9866 3.9866 4.3816 4.3816 5.5247 5.5247 5.9042 5.9042 6.2746 6.2746 6.4578 6.4578 7.2757 7.2757 7.6293 7.6293 7.8036 7.8036 8.1795 8.1795 8.2754 8.2754 8.8578 8.8578 9.0091 9.0091 9.4100 9.4100 10.8894 10.8894 12.2600 12.2600 12.8215 12.8215 14.7352 14.7352 k = 0.6372-0.7151-0.4366 ( 2714 PWs) bands (ev): -1.2131 -1.2131 -0.7480 -0.7480 3.9777 3.9777 4.4094 4.4094 5.5167 5.5167 5.8836 5.8836 6.2859 6.2859 6.4571 6.4571 7.2561 7.2561 7.6307 7.6307 7.8174 7.8174 8.1845 8.1845 8.2949 8.2949 8.8596 8.8596 9.0190 9.0190 9.3830 9.3830 10.8178 10.8178 12.3194 12.3194 12.8613 12.8613 14.8054 14.8054 k = 0.6568-0.7060-0.4310 ( 2714 PWs) bands (ev): -1.2054 -1.2054 -0.7591 -0.7591 3.9701 3.9701 4.4380 4.4380 5.5083 5.5083 5.8603 5.8603 6.2978 6.2978 6.4581 6.4581 7.2352 7.2352 7.6334 7.6334 7.8293 7.8293 8.1902 8.1902 8.3150 8.3150 8.8623 8.8623 9.0306 9.0306 9.3556 9.3556 10.7386 10.7386 12.3842 12.3842 12.9090 12.9090 14.8816 14.8816 k = 0.6764-0.6968-0.4254 ( 2712 PWs) bands (ev): -1.1968 -1.1968 -0.7714 -0.7714 3.9641 3.9641 4.4670 4.4670 5.4997 5.4997 5.8348 5.8348 6.3097 6.3097 6.4612 6.4612 7.2136 7.2136 7.6372 7.6372 7.8392 7.8392 8.1964 8.1964 8.3346 8.3346 8.8657 8.8657 9.0442 9.0442 9.3294 9.3294 10.6528 10.6528 12.4534 12.4534 12.9645 12.9645 14.9625 14.9625 k = 0.6960-0.6876-0.4198 ( 2706 PWs) bands (ev): -1.1873 -1.1873 -0.7848 -0.7848 3.9599 3.9599 4.4958 4.4958 5.4910 5.4910 5.8076 5.8076 6.3211 6.3211 6.4666 6.4666 7.1917 7.1917 7.6415 7.6415 7.8471 7.8471 8.2032 8.2032 8.3523 8.3523 8.8694 8.8694 9.0607 9.0607 9.3056 9.3056 10.5617 10.5617 12.5260 12.5260 13.0279 13.0279 15.0466 15.0466 k = 0.7156-0.6785-0.4142 ( 2706 PWs) bands (ev): -1.1769 -1.1769 -0.7994 -0.7994 3.9574 3.9574 4.5239 4.5239 5.4826 5.4826 5.7793 5.7793 6.3318 6.3318 6.4744 6.4744 7.1697 7.1697 7.6461 7.6461 7.8531 7.8531 8.2105 8.2105 8.3671 8.3671 8.8723 8.8723 9.0810 9.0810 9.2857 9.2857 10.4662 10.4662 12.6008 12.6008 13.0987 13.0987 15.1323 15.1323 k = 0.7352-0.6693-0.4086 ( 2705 PWs) bands (ev): -1.1657 -1.1657 -0.8151 -0.8151 3.9567 3.9567 4.5510 4.5510 5.4745 5.4745 5.7506 5.7506 6.3414 6.3414 6.4844 6.4844 7.1479 7.1479 7.6508 7.6508 7.8573 7.8573 8.2183 8.2183 8.3782 8.3782 8.8737 8.8737 9.1054 9.1054 9.2713 9.2713 10.3675 10.3675 12.6767 12.6767 13.1767 13.1767 15.2174 15.2174 k = 0.7549-0.6601-0.4030 ( 2708 PWs) bands (ev): -1.1538 -1.1538 -0.8316 -0.8316 3.9578 3.9578 4.5767 4.5767 5.4668 5.4668 5.7220 5.7220 6.3502 6.3502 6.4961 6.4961 7.1265 7.1265 7.6553 7.6553 7.8599 7.8599 8.2266 8.2266 8.3849 8.3849 8.8730 8.8730 9.1328 9.1328 9.2647 9.2647 10.2664 10.2664 12.7527 12.7527 13.2615 13.2615 15.2988 15.2988 k = 0.7745-0.6510-0.3974 ( 2709 PWs) bands (ev): -1.1412 -1.1412 -0.8489 -0.8489 3.9605 3.9605 4.6007 4.6007 5.4598 5.4598 5.6940 5.6940 6.3582 6.3582 6.5091 6.5091 7.1056 7.1056 7.6596 7.6596 7.8610 7.8610 8.2353 8.2353 8.3873 8.3873 8.8704 8.8704 9.1591 9.1591 9.2705 9.2705 10.1639 10.1639 12.8275 12.8275 13.3525 13.3525 15.3715 15.3715 k = 0.7941-0.6418-0.3918 ( 2713 PWs) bands (ev): -1.1280 -1.1280 -0.8669 -0.8669 3.9647 3.9647 4.6227 4.6227 5.4534 5.4534 5.6673 5.6673 6.3657 6.3657 6.5227 6.5227 7.0854 7.0854 7.6636 7.6636 7.8606 7.8606 8.2445 8.2445 8.3855 8.3855 8.8664 8.8664 9.1775 9.1775 9.2947 9.2947 10.0609 10.0609 12.8999 12.8999 13.4492 13.4492 15.4294 15.4294 k = 0.8137-0.6327-0.3862 ( 2710 PWs) bands (ev): -1.1143 -1.1143 -0.8854 -0.8854 3.9703 3.9703 4.6424 4.6424 5.4477 5.4477 5.6421 5.6421 6.3729 6.3729 6.5363 6.5363 7.0659 7.0659 7.6673 7.6673 7.8590 7.8590 8.2539 8.2539 8.3800 8.3800 8.8620 8.8620 9.1868 9.1868 9.3374 9.3374 9.9581 9.9581 12.9686 12.9686 13.5508 13.5508 15.4695 15.4695 Writing output data file TePt.save init_run : 0.40s CPU 0.56s WALL ( 1 calls) electrons : 192.52s CPU 194.86s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.06s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 192.52s CPU 194.85s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.02s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.10s CPU 0.13s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 309 calls) cegterg : 177.58s CPU 179.52s WALL ( 562 calls) Called by sum_band: Called by *egterg: h_psi : 132.69s CPU 134.35s WALL ( 9351 calls) s_psi : 4.40s CPU 4.36s WALL ( 9351 calls) g_psi : 0.13s CPU 0.14s WALL ( 8480 calls) cdiaghg : 42.16s CPU 42.61s WALL ( 8789 calls) cegterg:over : 3.67s CPU 3.63s WALL ( 8480 calls) cegterg:upda : 2.84s CPU 2.98s WALL ( 8480 calls) cegterg:last : 1.50s CPU 1.54s WALL ( 1489 calls) cdiaghg:chol : 2.32s CPU 2.38s WALL ( 8789 calls) cdiaghg:inve : 1.15s CPU 1.28s WALL ( 8789 calls) cdiaghg:para : 2.47s CPU 2.42s WALL ( 17578 calls) Called by h_psi: h_psi:vloc : 122.99s CPU 124.70s WALL ( 9351 calls) h_psi:vnl : 9.55s CPU 9.50s WALL ( 9351 calls) add_vuspsi : 5.00s CPU 5.07s WALL ( 9351 calls) General routines calbec : 4.52s CPU 4.41s WALL ( 9351 calls) fft : 0.00s CPU 0.02s WALL ( 19 calls) ffts : 0.01s CPU 0.00s WALL ( 4 calls) fftw : 109.49s CPU 111.06s WALL ( 748396 calls) interpolate : 0.01s CPU 0.01s WALL ( 4 calls) davcio : 0.12s CPU 0.16s WALL ( 618 calls) Parallel routines fft_scatter : 26.64s CPU 26.91s WALL ( 748419 calls) PWSCF : 3m22.97s CPU 3m43.80s WALL This run was terminated on: 21:15:37 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=