Program PWSCF v.5.1.1 starts on 26May2015 at 1:49:37 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 68 26 7 1937 442 71 Max 69 27 8 1939 459 74 Sum 3297 1259 369 93023 21699 3489 bravais-lattice index = 14 lattice parameter (alat) = 13.3093 a.u. unit-cell volume = 611.3123 (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)= 13.309339 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.841712 celldm(5)= 0.841712 celldm(6)= 0.841712 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.841712 0.539927 0.000000 ) a(3) = ( 0.841712 0.246761 0.480240 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.558935 -0.951663 ) b(2) = ( 0.000000 1.852101 -0.951663 ) b(3) = ( 0.000000 0.000000 2.082292 ) PseudoPot. # 1 for Te read from file: /home/autes/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: /home/autes/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: E 1 i 2 -E -1 -i -2 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 -0.0165844 -0.0101241), wk = 0.0032362 k( 3) = ( 0.0212766 -0.0331688 -0.0202482), wk = 0.0032362 k( 4) = ( 0.0319149 -0.0497532 -0.0303722), wk = 0.0032362 k( 5) = ( 0.0425532 -0.0663377 -0.0404963), wk = 0.0032362 k( 6) = ( 0.0531915 -0.0829221 -0.0506204), wk = 0.0032362 k( 7) = ( 0.0638298 -0.0995065 -0.0607445), wk = 0.0032362 k( 8) = ( 0.0744681 -0.1160909 -0.0708686), wk = 0.0032362 k( 9) = ( 0.0851064 -0.1326753 -0.0809926), wk = 0.0032362 k( 10) = ( 0.0957447 -0.1492597 -0.0911167), wk = 0.0032362 k( 11) = ( 0.1063830 -0.1658441 -0.1012408), wk = 0.0032362 k( 12) = ( 0.1170213 -0.1824286 -0.1113649), wk = 0.0032362 k( 13) = ( 0.1276596 -0.1990130 -0.1214889), wk = 0.0032362 k( 14) = ( 0.1382979 -0.2155974 -0.1316130), wk = 0.0032362 k( 15) = ( 0.1489362 -0.2321818 -0.1417371), wk = 0.0032362 k( 16) = ( 0.1595745 -0.2487662 -0.1518612), wk = 0.0032362 k( 17) = ( 0.1702128 -0.2653506 -0.1619853), wk = 0.0032362 k( 18) = ( 0.1808511 -0.2819350 -0.1721093), wk = 0.0032362 k( 19) = ( 0.1914894 -0.2985194 -0.1822334), wk = 0.0032362 k( 20) = ( 0.2021277 -0.3151039 -0.1923575), wk = 0.0032362 k( 21) = ( 0.2127660 -0.3316883 -0.2024816), wk = 0.0032362 k( 22) = ( 0.2234043 -0.3482727 -0.2126057), wk = 0.0032362 k( 23) = ( 0.2340425 -0.3648571 -0.2227297), wk = 0.0032362 k( 24) = ( 0.2446809 -0.3814415 -0.2328538), wk = 0.0032362 k( 25) = ( 0.2553191 -0.3980259 -0.2429779), wk = 0.0032362 k( 26) = ( 0.2659574 -0.4146103 -0.2531020), wk = 0.0032362 k( 27) = ( 0.2765957 -0.4311947 -0.2632261), wk = 0.0032362 k( 28) = ( 0.2872340 -0.4477792 -0.2733501), wk = 0.0032362 k( 29) = ( 0.2978723 -0.4643636 -0.2834742), wk = 0.0032362 k( 30) = ( 0.3085106 -0.4809480 -0.2935983), wk = 0.0032362 k( 31) = ( 0.3191489 -0.4975324 -0.3037224), wk = 0.0032362 k( 32) = ( 0.3297872 -0.5141168 -0.3138465), wk = 0.0032362 k( 33) = ( 0.3404255 -0.5307012 -0.3239705), wk = 0.0032362 k( 34) = ( 0.3510638 -0.5472857 -0.3340946), wk = 0.0032362 k( 35) = ( 0.3617021 -0.5638701 -0.3442187), wk = 0.0032362 k( 36) = ( 0.3723404 -0.5804545 -0.3543428), wk = 0.0032362 k( 37) = ( 0.3829787 -0.5970389 -0.3644668), wk = 0.0032362 k( 38) = ( 0.3936170 -0.6136233 -0.3745909), wk = 0.0032362 k( 39) = ( 0.4042553 -0.6302077 -0.3847150), wk = 0.0032362 k( 40) = ( 0.4148936 -0.6467921 -0.3948391), wk = 0.0032362 k( 41) = ( 0.4255319 -0.6633765 -0.4049632), wk = 0.0032362 k( 42) = ( 0.4361702 -0.6799610 -0.4150872), wk = 0.0032362 k( 43) = ( 0.4468085 -0.6965454 -0.4252113), wk = 0.0032362 k( 44) = ( 0.4574468 -0.7131298 -0.4353354), wk = 0.0032362 k( 45) = ( 0.4680851 -0.7297142 -0.4454595), wk = 0.0032362 k( 46) = ( 0.4787234 -0.7462986 -0.4555836), wk = 0.0032362 k( 47) = ( 0.4893617 -0.7628830 -0.4657076), wk = 0.0032362 k( 48) = ( 0.5000000 -0.7794674 -0.4758317), wk = 0.0032362 k( 49) = ( 0.5000000 -0.7794674 -0.4758317), wk = 0.0032362 k( 50) = ( 0.5000000 -0.7679641 -0.4946755), wk = 0.0032362 k( 51) = ( 0.5000000 -0.7564608 -0.5135193), wk = 0.0032362 k( 52) = ( 0.5000000 -0.7449574 -0.5323632), wk = 0.0032362 k( 53) = ( 0.5000000 -0.7334540 -0.5512070), wk = 0.0032362 k( 54) = ( 0.5000000 -0.7219507 -0.5700508), wk = 0.0032362 k( 55) = ( 0.5000000 -0.7104474 -0.5888946), wk = 0.0032362 k( 56) = ( 0.5000000 -0.6989440 -0.6077384), wk = 0.0032362 k( 57) = ( 0.5000000 -0.6874407 -0.6265822), wk = 0.0032362 k( 58) = ( 0.5000000 -0.6759373 -0.6454261), wk = 0.0032362 k( 59) = ( 0.5000000 -0.6644340 -0.6642699), wk = 0.0032362 k( 60) = ( 0.5000000 -0.6529306 -0.6831137), wk = 0.0032362 k( 61) = ( 0.5000000 -0.6414273 -0.7019575), wk = 0.0032362 k( 62) = ( 0.5000000 -0.6299239 -0.7208013), wk = 0.0032362 k( 63) = ( 0.5000000 -0.6184206 -0.7396451), wk = 0.0032362 k( 64) = ( 0.5000000 -0.6069172 -0.7584889), wk = 0.0032362 k( 65) = ( 0.5000000 -0.5954139 -0.7773327), wk = 0.0032362 k( 66) = ( 0.5000000 -0.5839105 -0.7961766), wk = 0.0032362 k( 67) = ( 0.5000000 -0.5724072 -0.8150204), wk = 0.0032362 k( 68) = ( 0.5000000 -0.5609038 -0.8338642), wk = 0.0032362 k( 69) = ( 0.5000000 -0.5494005 -0.8527080), wk = 0.0032362 k( 70) = ( 0.5000000 -0.5378972 -0.8715518), wk = 0.0032362 k( 71) = ( 0.5000000 -0.5263938 -0.8903957), wk = 0.0032362 k( 72) = ( 0.5000000 -0.5148904 -0.9092395), wk = 0.0032362 k( 73) = ( 0.5000000 -0.5033871 -0.9280833), wk = 0.0032362 k( 74) = ( 0.5000000 -0.4918838 -0.9469271), wk = 0.0032362 k( 75) = ( 0.5000000 -0.4803804 -0.9657709), wk = 0.0032362 k( 76) = ( 0.5000000 -0.4688771 -0.9846147), wk = 0.0032362 k( 77) = ( 0.5000000 -0.4573737 -1.0034585), wk = 0.0032362 k( 78) = ( 0.5000000 -0.4458704 -1.0223023), wk = 0.0032362 k( 79) = ( 0.5000000 -0.4343670 -1.0411462), wk = 0.0032362 k( 80) = ( 0.8136708 -0.3424094 -0.8621807), wk = 0.0032362 k( 81) = ( 0.8073974 -0.3326295 -0.8431475), wk = 0.0032362 k( 82) = ( 0.8011240 -0.3228497 -0.8241142), wk = 0.0032362 k( 83) = ( 0.7948506 -0.3130698 -0.8050809), wk = 0.0032362 k( 84) = ( 0.7885772 -0.3032900 -0.7860477), wk = 0.0032362 k( 85) = ( 0.7823037 -0.2935101 -0.7670144), wk = 0.0032362 k( 86) = ( 0.7760303 -0.2837303 -0.7479811), wk = 0.0032362 k( 87) = ( 0.7697569 -0.2739504 -0.7289479), wk = 0.0032362 k( 88) = ( 0.7634835 -0.2641706 -0.7099146), wk = 0.0032362 k( 89) = ( 0.7572101 -0.2543907 -0.6908813), wk = 0.0032362 k( 90) = ( 0.7509367 -0.2446109 -0.6718480), wk = 0.0032362 k( 91) = ( 0.7446632 -0.2348310 -0.6528148), wk = 0.0032362 k( 92) = ( 0.7383898 -0.2250512 -0.6337815), wk = 0.0032362 k( 93) = ( 0.7321164 -0.2152713 -0.6147482), wk = 0.0032362 k( 94) = ( 0.7258430 -0.2054915 -0.5957150), wk = 0.0032362 k( 95) = ( 0.7195696 -0.1957117 -0.5766817), wk = 0.0032362 k( 96) = ( 0.7132962 -0.1859318 -0.5576484), wk = 0.0032362 k( 97) = ( 0.7070228 -0.1761519 -0.5386152), wk = 0.0032362 k( 98) = ( 0.7007493 -0.1663721 -0.5195819), wk = 0.0032362 k( 99) = ( 0.6944759 -0.1565923 -0.5005486), wk = 0.0032362 k( 100) = ( 0.6882025 -0.1468124 -0.4815153), wk = 0.0032362 k( 101) = ( 0.6819291 -0.1370326 -0.4624821), wk = 0.0032362 k( 102) = ( 0.6756557 -0.1272527 -0.4434488), wk = 0.0032362 k( 103) = ( 0.6693822 -0.1174729 -0.4244155), wk = 0.0032362 k( 104) = ( 0.6631088 -0.1076930 -0.4053823), wk = 0.0032362 k( 105) = ( 0.6568354 -0.0979132 -0.3863490), wk = 0.0032362 k( 106) = ( 0.6505620 -0.0881333 -0.3673157), wk = 0.0032362 k( 107) = ( 0.6442886 -0.0783535 -0.3482825), wk = 0.0032362 k( 108) = ( 0.6380152 -0.0685736 -0.3292492), wk = 0.0032362 k( 109) = ( 0.6317417 -0.0587938 -0.3102159), wk = 0.0032362 k( 110) = ( 0.6254683 -0.0490139 -0.2911827), wk = 0.0032362 k( 111) = ( 0.6191949 -0.0392341 -0.2721494), wk = 0.0032362 k( 112) = ( 0.6129215 -0.0294542 -0.2531161), wk = 0.0032362 k( 113) = ( 0.6066481 -0.0196744 -0.2340828), wk = 0.0032362 k( 114) = ( 0.6003747 -0.0098945 -0.2150496), wk = 0.0032362 k( 115) = ( 0.5941013 -0.0001147 -0.1960163), wk = 0.0032362 k( 116) = ( 0.5878278 0.0096652 -0.1769830), wk = 0.0032362 k( 117) = ( 0.5815544 0.0194450 -0.1579498), wk = 0.0032362 k( 118) = ( 0.5752810 0.0292249 -0.1389165), wk = 0.0032362 k( 119) = ( 0.5690076 0.0390047 -0.1198832), wk = 0.0032362 k( 120) = ( 0.5627342 0.0487846 -0.1008500), wk = 0.0032362 k( 121) = ( 0.5564607 0.0585644 -0.0818167), wk = 0.0032362 k( 122) = ( 0.5501873 0.0683443 -0.0627834), wk = 0.0032362 k( 123) = ( 0.5439139 0.0781241 -0.0437502), wk = 0.0032362 k( 124) = ( 0.5376405 0.0879040 -0.0247169), wk = 0.0032362 k( 125) = ( 0.5313671 0.0976838 -0.0056836), wk = 0.0032362 k( 126) = ( 0.5250937 0.1074636 0.0133496), wk = 0.0032362 k( 127) = ( 0.5188202 0.1172435 0.0323829), wk = 0.0032362 k( 128) = ( 0.5125468 0.1270233 0.0514162), wk = 0.0032362 k( 129) = ( 0.5062734 0.1368032 0.0704494), wk = 0.0032362 k( 130) = ( 0.5000000 0.1465830 0.0894827), wk = 0.0032362 k( 131) = ( 0.5000000 0.1465830 0.0894827), wk = 0.0032362 k( 132) = ( 0.4791667 0.1404754 0.0857543), wk = 0.0032362 k( 133) = ( 0.4583333 0.1343678 0.0820258), wk = 0.0032362 k( 134) = ( 0.4375000 0.1282602 0.0782974), wk = 0.0032362 k( 135) = ( 0.4166667 0.1221525 0.0745689), wk = 0.0032362 k( 136) = ( 0.3958333 0.1160449 0.0708405), wk = 0.0032362 k( 137) = ( 0.3750000 0.1099373 0.0671120), wk = 0.0032362 k( 138) = ( 0.3541667 0.1038297 0.0633836), wk = 0.0032362 k( 139) = ( 0.3333333 0.0977220 0.0596551), wk = 0.0032362 k( 140) = ( 0.3125000 0.0916144 0.0559267), wk = 0.0032362 k( 141) = ( 0.2916667 0.0855068 0.0521982), wk = 0.0032362 k( 142) = ( 0.2708333 0.0793991 0.0484698), wk = 0.0032362 k( 143) = ( 0.2500000 0.0732915 0.0447414), wk = 0.0032362 k( 144) = ( 0.2291667 0.0671839 0.0410129), wk = 0.0032362 k( 145) = ( 0.2083333 0.0610763 0.0372845), wk = 0.0032362 k( 146) = ( 0.1875000 0.0549686 0.0335560), wk = 0.0032362 k( 147) = ( 0.1666667 0.0488610 0.0298276), wk = 0.0032362 k( 148) = ( 0.1458333 0.0427534 0.0260991), wk = 0.0032362 k( 149) = ( 0.1250000 0.0366458 0.0223707), wk = 0.0032362 k( 150) = ( 0.1041667 0.0305381 0.0186422), wk = 0.0032362 k( 151) = ( 0.0833333 0.0244305 0.0149138), wk = 0.0032362 k( 152) = ( 0.0625000 0.0183229 0.0111853), wk = 0.0032362 k( 153) = ( 0.0416667 0.0122153 0.0074569), wk = 0.0032362 k( 154) = ( 0.0208333 0.0061076 0.0037284), 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 -0.0097268 -0.0189299), wk = 0.0032362 k( 158) = ( 0.0124787 -0.0194535 -0.0378599), wk = 0.0032362 k( 159) = ( 0.0187181 -0.0291803 -0.0567898), wk = 0.0032362 k( 160) = ( 0.0249574 -0.0389070 -0.0757197), wk = 0.0032362 k( 161) = ( 0.0311968 -0.0486337 -0.0946497), wk = 0.0032362 k( 162) = ( 0.0374361 -0.0583605 -0.1135796), wk = 0.0032362 k( 163) = ( 0.0436755 -0.0680872 -0.1325095), wk = 0.0032362 k( 164) = ( 0.0499148 -0.0778140 -0.1514394), wk = 0.0032362 k( 165) = ( 0.0561542 -0.0875407 -0.1703694), wk = 0.0032362 k( 166) = ( 0.0623936 -0.0972675 -0.1892993), wk = 0.0032362 k( 167) = ( 0.0686329 -0.1069943 -0.2082292), wk = 0.0032362 k( 168) = ( 0.0748723 -0.1167210 -0.2271592), wk = 0.0032362 k( 169) = ( 0.0811116 -0.1264477 -0.2460891), wk = 0.0032362 k( 170) = ( 0.0873510 -0.1361745 -0.2650190), wk = 0.0032362 k( 171) = ( 0.0935903 -0.1459012 -0.2839490), wk = 0.0032362 k( 172) = ( 0.0998297 -0.1556280 -0.3028789), wk = 0.0032362 k( 173) = ( 0.1060690 -0.1653547 -0.3218088), wk = 0.0032362 k( 174) = ( 0.1123084 -0.1750815 -0.3407387), wk = 0.0032362 k( 175) = ( 0.1185478 -0.1848082 -0.3596687), wk = 0.0032362 k( 176) = ( 0.1247871 -0.1945350 -0.3785986), wk = 0.0032362 k( 177) = ( 0.1310265 -0.2042618 -0.3975285), wk = 0.0032362 k( 178) = ( 0.1372658 -0.2139885 -0.4164585), wk = 0.0032362 k( 179) = ( 0.1435052 -0.2237152 -0.4353884), wk = 0.0032362 k( 180) = ( 0.1497445 -0.2334420 -0.4543183), wk = 0.0032362 k( 181) = ( 0.1559839 -0.2431687 -0.4732483), wk = 0.0032362 k( 182) = ( 0.1622233 -0.2528955 -0.4921782), wk = 0.0032362 k( 183) = ( 0.1684626 -0.2626222 -0.5111081), wk = 0.0032362 k( 184) = ( 0.1747020 -0.2723490 -0.5300380), wk = 0.0032362 k( 185) = ( 0.1809413 -0.2820757 -0.5489680), wk = 0.0032362 k( 186) = ( 0.1871807 -0.2918025 -0.5678979), wk = 0.0032362 k( 187) = ( 0.1934200 -0.3015292 -0.5868278), wk = 0.0032362 k( 188) = ( 0.1996594 -0.3112560 -0.6057578), wk = 0.0032362 k( 189) = ( 0.2058987 -0.3209827 -0.6246877), wk = 0.0032362 k( 190) = ( 0.2121381 -0.3307095 -0.6436176), wk = 0.0032362 k( 191) = ( 0.2183775 -0.3404362 -0.6625476), wk = 0.0032362 k( 192) = ( 0.2246168 -0.3501630 -0.6814775), wk = 0.0032362 k( 193) = ( 0.2308562 -0.3598897 -0.7004074), wk = 0.0032362 k( 194) = ( 0.2370955 -0.3696165 -0.7193373), wk = 0.0032362 k( 195) = ( 0.2433349 -0.3793432 -0.7382673), wk = 0.0032362 k( 196) = ( 0.2495742 -0.3890700 -0.7571972), wk = 0.0032362 k( 197) = ( 0.2558136 -0.3987967 -0.7761271), wk = 0.0032362 k( 198) = ( 0.2620530 -0.4085235 -0.7950571), wk = 0.0032362 k( 199) = ( 0.2682923 -0.4182502 -0.8139870), wk = 0.0032362 k( 200) = ( 0.2745317 -0.4279770 -0.8329169), wk = 0.0032362 k( 201) = ( 0.2807710 -0.4377037 -0.8518469), wk = 0.0032362 k( 202) = ( 0.2870104 -0.4474305 -0.8707768), wk = 0.0032362 k( 203) = ( 0.2932497 -0.4571572 -0.8897067), wk = 0.0032362 k( 204) = ( 0.2994891 -0.4668840 -0.9086366), wk = 0.0032362 k( 205) = ( 0.3057284 -0.4766107 -0.9275666), wk = 0.0032362 k( 206) = ( 0.3119678 -0.4863375 -0.9464965), wk = 0.0032362 k( 207) = ( 0.3182072 -0.4960642 -0.9654264), wk = 0.0032362 k( 208) = ( 0.3244465 -0.5057910 -0.9843564), wk = 0.0032362 k( 209) = ( 0.3306859 -0.5155177 -1.0032863), wk = 0.0032362 k( 210) = ( 0.3369252 -0.5252445 -1.0222162), wk = 0.0032362 k( 211) = ( 0.3431646 -0.5349712 -1.0411462), wk = 0.0032362 k( 212) = ( 0.6568354 -0.3883882 -0.9516634), wk = 0.0032362 k( 213) = ( 0.6505620 -0.3669893 -0.9516634), wk = 0.0032362 k( 214) = ( 0.6442886 -0.3455905 -0.9516634), wk = 0.0032362 k( 215) = ( 0.6380152 -0.3241917 -0.9516634), wk = 0.0032362 k( 216) = ( 0.6317417 -0.3027928 -0.9516634), wk = 0.0032362 k( 217) = ( 0.6254683 -0.2813940 -0.9516634), wk = 0.0032362 k( 218) = ( 0.6191949 -0.2599951 -0.9516634), wk = 0.0032362 k( 219) = ( 0.6129215 -0.2385962 -0.9516634), wk = 0.0032362 k( 220) = ( 0.6066481 -0.2171974 -0.9516634), wk = 0.0032362 k( 221) = ( 0.6003747 -0.1957986 -0.9516634), wk = 0.0032362 k( 222) = ( 0.5941013 -0.1743997 -0.9516634), wk = 0.0032362 k( 223) = ( 0.5878278 -0.1530008 -0.9516634), wk = 0.0032362 k( 224) = ( 0.5815544 -0.1316020 -0.9516634), wk = 0.0032362 k( 225) = ( 0.5752810 -0.1102032 -0.9516634), wk = 0.0032362 k( 226) = ( 0.5690076 -0.0888043 -0.9516634), wk = 0.0032362 k( 227) = ( 0.5627342 -0.0674055 -0.9516634), wk = 0.0032362 k( 228) = ( 0.5564607 -0.0460066 -0.9516634), wk = 0.0032362 k( 229) = ( 0.5501873 -0.0246077 -0.9516634), wk = 0.0032362 k( 230) = ( 0.5439139 -0.0032089 -0.9516634), wk = 0.0032362 k( 231) = ( 0.5376405 0.0181899 -0.9516634), wk = 0.0032362 k( 232) = ( 0.5313671 0.0395888 -0.9516634), wk = 0.0032362 k( 233) = ( 0.5250937 0.0609876 -0.9516634), wk = 0.0032362 k( 234) = ( 0.5188202 0.0823865 -0.9516634), wk = 0.0032362 k( 235) = ( 0.5125468 0.1037854 -0.9516634), wk = 0.0032362 k( 236) = ( 0.5062734 0.1251842 -0.9516634), wk = 0.0032362 k( 237) = ( 0.5000000 0.1465830 -0.9516634), wk = 0.0032362 k( 238) = ( 0.5000000 0.1465830 -0.9516634), wk = 0.0032362 k( 239) = ( 0.5174262 0.1516918 -0.9417209), wk = 0.0032362 k( 240) = ( 0.5348523 0.1568006 -0.9317784), wk = 0.0032362 k( 241) = ( 0.5522785 0.1619093 -0.9218359), wk = 0.0032362 k( 242) = ( 0.5697046 0.1670181 -0.9118934), wk = 0.0032362 k( 243) = ( 0.5871308 0.1721268 -0.9019508), wk = 0.0032362 k( 244) = ( 0.6045569 0.1772356 -0.8920083), wk = 0.0032362 k( 245) = ( 0.6219831 0.1823443 -0.8820658), wk = 0.0032362 k( 246) = ( 0.6394093 0.1874531 -0.8721233), wk = 0.0032362 k( 247) = ( 0.6568354 0.1925619 -0.8621807), wk = 0.0032362 k( 248) = ( 0.6568354 0.1925619 -0.8621807), wk = 0.0032362 k( 249) = ( 0.6532710 0.1915169 -0.8405520), wk = 0.0032362 k( 250) = ( 0.6497065 0.1904719 -0.8189233), wk = 0.0032362 k( 251) = ( 0.6461421 0.1894269 -0.7972946), wk = 0.0032362 k( 252) = ( 0.6425777 0.1883820 -0.7756659), wk = 0.0032362 k( 253) = ( 0.6390132 0.1873370 -0.7540371), wk = 0.0032362 k( 254) = ( 0.6354488 0.1862920 -0.7324084), wk = 0.0032362 k( 255) = ( 0.6318843 0.1852471 -0.7107797), wk = 0.0032362 k( 256) = ( 0.6283199 0.1842021 -0.6891510), wk = 0.0032362 k( 257) = ( 0.6247554 0.1831571 -0.6675223), wk = 0.0032362 k( 258) = ( 0.6211910 0.1821121 -0.6458936), wk = 0.0032362 k( 259) = ( 0.6176266 0.1810672 -0.6242649), wk = 0.0032362 k( 260) = ( 0.6140621 0.1800222 -0.6026362), wk = 0.0032362 k( 261) = ( 0.6104977 0.1789772 -0.5810074), wk = 0.0032362 k( 262) = ( 0.6069332 0.1779322 -0.5593787), wk = 0.0032362 k( 263) = ( 0.6033688 0.1768873 -0.5377500), wk = 0.0032362 k( 264) = ( 0.5998044 0.1758423 -0.5161213), wk = 0.0032362 k( 265) = ( 0.5962399 0.1747973 -0.4944926), wk = 0.0032362 k( 266) = ( 0.5926755 0.1737523 -0.4728639), wk = 0.0032362 k( 267) = ( 0.5891110 0.1727074 -0.4512352), wk = 0.0032362 k( 268) = ( 0.5855466 0.1716624 -0.4296064), wk = 0.0032362 k( 269) = ( 0.5819821 0.1706174 -0.4079777), wk = 0.0032362 k( 270) = ( 0.5784177 0.1695725 -0.3863490), wk = 0.0032362 k( 271) = ( 0.5748533 0.1685275 -0.3647203), wk = 0.0032362 k( 272) = ( 0.5712888 0.1674825 -0.3430916), wk = 0.0032362 k( 273) = ( 0.5677244 0.1664375 -0.3214629), wk = 0.0032362 k( 274) = ( 0.5641599 0.1653926 -0.2998341), wk = 0.0032362 k( 275) = ( 0.5605955 0.1643476 -0.2782054), wk = 0.0032362 k( 276) = ( 0.5570311 0.1633026 -0.2565767), wk = 0.0032362 k( 277) = ( 0.5534666 0.1622576 -0.2349480), wk = 0.0032362 k( 278) = ( 0.5499022 0.1612127 -0.2133193), wk = 0.0032362 k( 279) = ( 0.5463377 0.1601677 -0.1916906), wk = 0.0032362 k( 280) = ( 0.5427733 0.1591227 -0.1700619), wk = 0.0032362 k( 281) = ( 0.5392088 0.1580777 -0.1484331), wk = 0.0032362 k( 282) = ( 0.5356444 0.1570328 -0.1268044), wk = 0.0032362 k( 283) = ( 0.5320800 0.1559878 -0.1051757), wk = 0.0032362 k( 284) = ( 0.5285155 0.1549428 -0.0835470), wk = 0.0032362 k( 285) = ( 0.5249511 0.1538979 -0.0619183), wk = 0.0032362 k( 286) = ( 0.5213866 0.1528529 -0.0402896), wk = 0.0032362 k( 287) = ( 0.5178222 0.1518079 -0.0186609), wk = 0.0032362 k( 288) = ( 0.5142578 0.1507629 0.0029678), wk = 0.0032362 k( 289) = ( 0.5106933 0.1497180 0.0245966), wk = 0.0032362 k( 290) = ( 0.5071289 0.1486730 0.0462253), wk = 0.0032362 k( 291) = ( 0.5035644 0.1476280 0.0678540), wk = 0.0032362 k( 292) = ( 0.5000000 0.1465830 0.0894827), wk = 0.0032362 k( 293) = ( 0.5000000 -0.7794674 -0.4758317), wk = 0.0032362 k( 294) = ( 0.5196044 -0.7703060 -0.4702391), wk = 0.0032362 k( 295) = ( 0.5392088 -0.7611446 -0.4646464), wk = 0.0032362 k( 296) = ( 0.5588133 -0.7519831 -0.4590537), wk = 0.0032362 k( 297) = ( 0.5784177 -0.7428217 -0.4534610), wk = 0.0032362 k( 298) = ( 0.5980221 -0.7336602 -0.4478684), wk = 0.0032362 k( 299) = ( 0.6176266 -0.7244988 -0.4422757), wk = 0.0032362 k( 300) = ( 0.6372310 -0.7153374 -0.4366830), wk = 0.0032362 k( 301) = ( 0.6568354 -0.7061759 -0.4310904), wk = 0.0032362 k( 302) = ( 0.6764398 -0.6970145 -0.4254977), wk = 0.0032362 k( 303) = ( 0.6960443 -0.6878530 -0.4199050), wk = 0.0032362 k( 304) = ( 0.7156487 -0.6786916 -0.4143124), wk = 0.0032362 k( 305) = ( 0.7352531 -0.6695302 -0.4087197), wk = 0.0032362 k( 306) = ( 0.7548576 -0.6603687 -0.4031270), wk = 0.0032362 k( 307) = ( 0.7744620 -0.6512073 -0.3975343), wk = 0.0032362 k( 308) = ( 0.7940664 -0.6420458 -0.3919417), wk = 0.0032362 k( 309) = ( 0.8136708 -0.6328844 -0.3863490), 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 0.0062110 -0.0062110), wk = 0.0032362 k( 51) = ( 0.5000000 0.0124219 -0.0124219), wk = 0.0032362 k( 52) = ( 0.5000000 0.0186329 -0.0186329), wk = 0.0032362 k( 53) = ( 0.5000000 0.0248439 -0.0248439), wk = 0.0032362 k( 54) = ( 0.5000000 0.0310549 -0.0310549), wk = 0.0032362 k( 55) = ( 0.5000000 0.0372658 -0.0372658), wk = 0.0032362 k( 56) = ( 0.5000000 0.0434768 -0.0434768), wk = 0.0032362 k( 57) = ( 0.5000000 0.0496878 -0.0496878), wk = 0.0032362 k( 58) = ( 0.5000000 0.0558987 -0.0558987), wk = 0.0032362 k( 59) = ( 0.5000000 0.0621097 -0.0621097), wk = 0.0032362 k( 60) = ( 0.5000000 0.0683207 -0.0683207), wk = 0.0032362 k( 61) = ( 0.5000000 0.0745317 -0.0745317), wk = 0.0032362 k( 62) = ( 0.5000000 0.0807426 -0.0807426), wk = 0.0032362 k( 63) = ( 0.5000000 0.0869536 -0.0869536), wk = 0.0032362 k( 64) = ( 0.5000000 0.0931646 -0.0931646), wk = 0.0032362 k( 65) = ( 0.5000000 0.0993755 -0.0993756), wk = 0.0032362 k( 66) = ( 0.5000000 0.1055865 -0.1055865), wk = 0.0032362 k( 67) = ( 0.5000000 0.1117975 -0.1117975), wk = 0.0032362 k( 68) = ( 0.5000000 0.1180085 -0.1180085), wk = 0.0032362 k( 69) = ( 0.5000000 0.1242194 -0.1242194), wk = 0.0032362 k( 70) = ( 0.5000000 0.1304304 -0.1304304), wk = 0.0032362 k( 71) = ( 0.5000000 0.1366414 -0.1366414), wk = 0.0032362 k( 72) = ( 0.5000000 0.1428524 -0.1428524), wk = 0.0032362 k( 73) = ( 0.5000000 0.1490633 -0.1490633), wk = 0.0032362 k( 74) = ( 0.5000000 0.1552743 -0.1552743), wk = 0.0032362 k( 75) = ( 0.5000000 0.1614853 -0.1614853), wk = 0.0032362 k( 76) = ( 0.5000000 0.1676962 -0.1676962), wk = 0.0032362 k( 77) = ( 0.5000000 0.1739072 -0.1739072), wk = 0.0032362 k( 78) = ( 0.5000000 0.1801182 -0.1801182), wk = 0.0032362 k( 79) = ( 0.5000000 0.1863292 -0.1863292), wk = 0.0032362 k( 80) = ( 0.8136708 0.5000000 0.1863292), wk = 0.0032362 k( 81) = ( 0.8073974 0.5000000 0.1926026), wk = 0.0032362 k( 82) = ( 0.8011240 0.5000000 0.1988760), wk = 0.0032362 k( 83) = ( 0.7948506 0.5000000 0.2051494), wk = 0.0032362 k( 84) = ( 0.7885772 0.5000000 0.2114228), wk = 0.0032362 k( 85) = ( 0.7823037 0.5000000 0.2176963), wk = 0.0032362 k( 86) = ( 0.7760303 0.5000000 0.2239697), wk = 0.0032362 k( 87) = ( 0.7697569 0.5000000 0.2302431), wk = 0.0032362 k( 88) = ( 0.7634835 0.5000000 0.2365165), wk = 0.0032362 k( 89) = ( 0.7572101 0.5000000 0.2427899), wk = 0.0032362 k( 90) = ( 0.7509367 0.5000000 0.2490633), wk = 0.0032362 k( 91) = ( 0.7446632 0.5000000 0.2553368), wk = 0.0032362 k( 92) = ( 0.7383898 0.5000000 0.2616102), wk = 0.0032362 k( 93) = ( 0.7321164 0.5000000 0.2678836), wk = 0.0032362 k( 94) = ( 0.7258430 0.5000000 0.2741570), wk = 0.0032362 k( 95) = ( 0.7195696 0.5000000 0.2804304), wk = 0.0032362 k( 96) = ( 0.7132962 0.5000000 0.2867038), wk = 0.0032362 k( 97) = ( 0.7070228 0.5000000 0.2929772), wk = 0.0032362 k( 98) = ( 0.7007493 0.5000000 0.2992507), wk = 0.0032362 k( 99) = ( 0.6944759 0.5000000 0.3055241), wk = 0.0032362 k( 100) = ( 0.6882025 0.5000000 0.3117975), wk = 0.0032362 k( 101) = ( 0.6819291 0.5000000 0.3180709), wk = 0.0032362 k( 102) = ( 0.6756557 0.5000000 0.3243443), wk = 0.0032362 k( 103) = ( 0.6693822 0.5000000 0.3306178), wk = 0.0032362 k( 104) = ( 0.6631088 0.5000000 0.3368912), wk = 0.0032362 k( 105) = ( 0.6568354 0.5000000 0.3431646), wk = 0.0032362 k( 106) = ( 0.6505620 0.5000000 0.3494380), wk = 0.0032362 k( 107) = ( 0.6442886 0.5000000 0.3557114), wk = 0.0032362 k( 108) = ( 0.6380152 0.5000000 0.3619848), wk = 0.0032362 k( 109) = ( 0.6317417 0.5000000 0.3682582), wk = 0.0032362 k( 110) = ( 0.6254683 0.5000000 0.3745317), wk = 0.0032362 k( 111) = ( 0.6191949 0.5000000 0.3808051), wk = 0.0032362 k( 112) = ( 0.6129215 0.5000000 0.3870785), wk = 0.0032362 k( 113) = ( 0.6066481 0.5000000 0.3933519), wk = 0.0032362 k( 114) = ( 0.6003747 0.5000000 0.3996253), wk = 0.0032362 k( 115) = ( 0.5941013 0.5000000 0.4058987), wk = 0.0032362 k( 116) = ( 0.5878278 0.5000000 0.4121722), wk = 0.0032362 k( 117) = ( 0.5815544 0.5000000 0.4184456), wk = 0.0032362 k( 118) = ( 0.5752810 0.5000000 0.4247190), wk = 0.0032362 k( 119) = ( 0.5690076 0.5000000 0.4309924), wk = 0.0032362 k( 120) = ( 0.5627342 0.5000000 0.4372658), wk = 0.0032362 k( 121) = ( 0.5564607 0.5000000 0.4435393), wk = 0.0032362 k( 122) = ( 0.5501873 0.5000000 0.4498127), wk = 0.0032362 k( 123) = ( 0.5439139 0.5000000 0.4560861), wk = 0.0032362 k( 124) = ( 0.5376405 0.5000000 0.4623595), wk = 0.0032362 k( 125) = ( 0.5313671 0.5000000 0.4686329), wk = 0.0032362 k( 126) = ( 0.5250937 0.5000000 0.4749063), wk = 0.0032362 k( 127) = ( 0.5188202 0.5000000 0.4811798), wk = 0.0032362 k( 128) = ( 0.5125468 0.5000000 0.4874532), wk = 0.0032362 k( 129) = ( 0.5062734 0.5000000 0.4937266), 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) = ( 0.0124787 -0.0000000 -0.0124787), wk = 0.0032362 k( 159) = ( 0.0187181 0.0000000 -0.0187181), wk = 0.0032362 k( 160) = ( 0.0249574 -0.0000000 -0.0249574), wk = 0.0032362 k( 161) = ( 0.0311968 0.0000000 -0.0311968), wk = 0.0032362 k( 162) = ( 0.0374361 0.0000000 -0.0374361), wk = 0.0032362 k( 163) = ( 0.0436755 0.0000000 -0.0436755), wk = 0.0032362 k( 164) = ( 0.0499148 0.0000000 -0.0499149), wk = 0.0032362 k( 165) = ( 0.0561542 0.0000000 -0.0561542), wk = 0.0032362 k( 166) = ( 0.0623936 0.0000000 -0.0623936), wk = 0.0032362 k( 167) = ( 0.0686329 0.0000000 -0.0686329), wk = 0.0032362 k( 168) = ( 0.0748723 0.0000000 -0.0748723), wk = 0.0032362 k( 169) = ( 0.0811116 -0.0000000 -0.0811116), wk = 0.0032362 k( 170) = ( 0.0873510 0.0000000 -0.0873510), wk = 0.0032362 k( 171) = ( 0.0935903 0.0000000 -0.0935903), wk = 0.0032362 k( 172) = ( 0.0998297 0.0000000 -0.0998297), wk = 0.0032362 k( 173) = ( 0.1060690 0.0000000 -0.1060690), wk = 0.0032362 k( 174) = ( 0.1123084 0.0000000 -0.1123084), wk = 0.0032362 k( 175) = ( 0.1185478 0.0000000 -0.1185478), wk = 0.0032362 k( 176) = ( 0.1247871 0.0000000 -0.1247871), wk = 0.0032362 k( 177) = ( 0.1310265 0.0000000 -0.1310265), wk = 0.0032362 k( 178) = ( 0.1372658 0.0000000 -0.1372658), wk = 0.0032362 k( 179) = ( 0.1435052 0.0000000 -0.1435052), wk = 0.0032362 k( 180) = ( 0.1497445 0.0000000 -0.1497445), wk = 0.0032362 k( 181) = ( 0.1559839 0.0000000 -0.1559839), wk = 0.0032362 k( 182) = ( 0.1622233 -0.0000000 -0.1622233), wk = 0.0032362 k( 183) = ( 0.1684626 -0.0000000 -0.1684626), wk = 0.0032362 k( 184) = ( 0.1747020 0.0000000 -0.1747020), wk = 0.0032362 k( 185) = ( 0.1809413 0.0000000 -0.1809413), wk = 0.0032362 k( 186) = ( 0.1871807 0.0000000 -0.1871807), wk = 0.0032362 k( 187) = ( 0.1934200 0.0000000 -0.1934200), wk = 0.0032362 k( 188) = ( 0.1996594 0.0000000 -0.1996594), wk = 0.0032362 k( 189) = ( 0.2058987 0.0000000 -0.2058988), wk = 0.0032362 k( 190) = ( 0.2121381 0.0000000 -0.2121381), wk = 0.0032362 k( 191) = ( 0.2183775 0.0000000 -0.2183775), wk = 0.0032362 k( 192) = ( 0.2246168 0.0000000 -0.2246168), wk = 0.0032362 k( 193) = ( 0.2308562 0.0000000 -0.2308562), wk = 0.0032362 k( 194) = ( 0.2370955 0.0000000 -0.2370955), wk = 0.0032362 k( 195) = ( 0.2433349 -0.0000000 -0.2433349), wk = 0.0032362 k( 196) = ( 0.2495742 0.0000000 -0.2495742), wk = 0.0032362 k( 197) = ( 0.2558136 -0.0000000 -0.2558136), wk = 0.0032362 k( 198) = ( 0.2620530 0.0000000 -0.2620530), wk = 0.0032362 k( 199) = ( 0.2682923 0.0000000 -0.2682923), wk = 0.0032362 k( 200) = ( 0.2745317 0.0000000 -0.2745317), wk = 0.0032362 k( 201) = ( 0.2807710 -0.0000000 -0.2807710), wk = 0.0032362 k( 202) = ( 0.2870104 0.0000000 -0.2870104), wk = 0.0032362 k( 203) = ( 0.2932497 0.0000000 -0.2932497), wk = 0.0032362 k( 204) = ( 0.2994891 0.0000000 -0.2994891), wk = 0.0032362 k( 205) = ( 0.3057284 0.0000000 -0.3057284), wk = 0.0032362 k( 206) = ( 0.3119678 0.0000000 -0.3119678), wk = 0.0032362 k( 207) = ( 0.3182072 0.0000000 -0.3182072), wk = 0.0032362 k( 208) = ( 0.3244465 0.0000000 -0.3244465), wk = 0.0032362 k( 209) = ( 0.3306859 0.0000000 -0.3306859), wk = 0.0032362 k( 210) = ( 0.3369252 -0.0000000 -0.3369252), wk = 0.0032362 k( 211) = ( 0.3431646 -0.0000000 -0.3431646), wk = 0.0032362 k( 212) = ( 0.6568354 0.3431646 -0.0000000), wk = 0.0032362 k( 213) = ( 0.6505620 0.3494380 0.0000000), wk = 0.0032362 k( 214) = ( 0.6442886 0.3557114 0.0000000), wk = 0.0032362 k( 215) = ( 0.6380152 0.3619848 -0.0000000), wk = 0.0032362 k( 216) = ( 0.6317417 0.3682583 0.0000000), wk = 0.0032362 k( 217) = ( 0.6254683 0.3745317 0.0000000), wk = 0.0032362 k( 218) = ( 0.6191949 0.3808051 -0.0000000), wk = 0.0032362 k( 219) = ( 0.6129215 0.3870785 -0.0000000), wk = 0.0032362 k( 220) = ( 0.6066481 0.3933519 0.0000000), wk = 0.0032362 k( 221) = ( 0.6003747 0.3996253 -0.0000000), wk = 0.0032362 k( 222) = ( 0.5941013 0.4058988 0.0000000), wk = 0.0032362 k( 223) = ( 0.5878278 0.4121722 0.0000000), wk = 0.0032362 k( 224) = ( 0.5815544 0.4184456 0.0000000), wk = 0.0032362 k( 225) = ( 0.5752810 0.4247190 -0.0000000), wk = 0.0032362 k( 226) = ( 0.5690076 0.4309924 0.0000000), wk = 0.0032362 k( 227) = ( 0.5627342 0.4372658 0.0000000), wk = 0.0032362 k( 228) = ( 0.5564607 0.4435392 -0.0000000), wk = 0.0032362 k( 229) = ( 0.5501873 0.4498127 0.0000000), wk = 0.0032362 k( 230) = ( 0.5439139 0.4560861 -0.0000000), wk = 0.0032362 k( 231) = ( 0.5376405 0.4623595 0.0000000), wk = 0.0032362 k( 232) = ( 0.5313671 0.4686329 0.0000000), wk = 0.0032362 k( 233) = ( 0.5250937 0.4749063 0.0000000), wk = 0.0032362 k( 234) = ( 0.5188202 0.4811798 0.0000000), wk = 0.0032362 k( 235) = ( 0.5125468 0.4874532 0.0000000), wk = 0.0032362 k( 236) = ( 0.5062734 0.4937266 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) = ( 0.5174262 0.5174262 0.0207032), wk = 0.0032362 k( 240) = ( 0.5348523 0.5348523 0.0414065), wk = 0.0032362 k( 241) = ( 0.5522785 0.5522785 0.0621097), wk = 0.0032362 k( 242) = ( 0.5697046 0.5697046 0.0828130), wk = 0.0032362 k( 243) = ( 0.5871308 0.5871308 0.1035162), wk = 0.0032362 k( 244) = ( 0.6045569 0.6045569 0.1242194), wk = 0.0032362 k( 245) = ( 0.6219831 0.6219831 0.1449227), wk = 0.0032362 k( 246) = ( 0.6394093 0.6394093 0.1656259), wk = 0.0032362 k( 247) = ( 0.6568354 0.6568354 0.1863292), wk = 0.0032362 k( 248) = ( 0.6568354 0.6568354 0.1863292), wk = 0.0032362 k( 249) = ( 0.6532710 0.6532710 0.1934580), wk = 0.0032362 k( 250) = ( 0.6497065 0.6497065 0.2005869), wk = 0.0032362 k( 251) = ( 0.6461421 0.6461421 0.2077158), wk = 0.0032362 k( 252) = ( 0.6425777 0.6425777 0.2148447), wk = 0.0032362 k( 253) = ( 0.6390132 0.6390132 0.2219736), wk = 0.0032362 k( 254) = ( 0.6354488 0.6354488 0.2291025), wk = 0.0032362 k( 255) = ( 0.6318843 0.6318843 0.2362313), wk = 0.0032362 k( 256) = ( 0.6283199 0.6283199 0.2433602), wk = 0.0032362 k( 257) = ( 0.6247554 0.6247554 0.2504891), wk = 0.0032362 k( 258) = ( 0.6211910 0.6211910 0.2576180), wk = 0.0032362 k( 259) = ( 0.6176266 0.6176266 0.2647469), wk = 0.0032362 k( 260) = ( 0.6140621 0.6140621 0.2718758), wk = 0.0032362 k( 261) = ( 0.6104977 0.6104977 0.2790046), wk = 0.0032362 k( 262) = ( 0.6069332 0.6069332 0.2861335), wk = 0.0032362 k( 263) = ( 0.6033688 0.6033688 0.2932624), wk = 0.0032362 k( 264) = ( 0.5998044 0.5998044 0.3003913), wk = 0.0032362 k( 265) = ( 0.5962399 0.5962399 0.3075202), wk = 0.0032362 k( 266) = ( 0.5926755 0.5926755 0.3146490), wk = 0.0032362 k( 267) = ( 0.5891110 0.5891110 0.3217779), wk = 0.0032362 k( 268) = ( 0.5855466 0.5855466 0.3289068), wk = 0.0032362 k( 269) = ( 0.5819821 0.5819821 0.3360357), wk = 0.0032362 k( 270) = ( 0.5784177 0.5784177 0.3431646), wk = 0.0032362 k( 271) = ( 0.5748533 0.5748533 0.3502935), wk = 0.0032362 k( 272) = ( 0.5712888 0.5712888 0.3574223), wk = 0.0032362 k( 273) = ( 0.5677244 0.5677244 0.3645512), wk = 0.0032362 k( 274) = ( 0.5641599 0.5641599 0.3716801), wk = 0.0032362 k( 275) = ( 0.5605955 0.5605955 0.3788090), wk = 0.0032362 k( 276) = ( 0.5570311 0.5570311 0.3859379), wk = 0.0032362 k( 277) = ( 0.5534666 0.5534666 0.3930668), wk = 0.0032362 k( 278) = ( 0.5499022 0.5499022 0.4001956), wk = 0.0032362 k( 279) = ( 0.5463377 0.5463377 0.4073245), wk = 0.0032362 k( 280) = ( 0.5427733 0.5427733 0.4144534), wk = 0.0032362 k( 281) = ( 0.5392088 0.5392088 0.4215823), wk = 0.0032362 k( 282) = ( 0.5356444 0.5356444 0.4287112), wk = 0.0032362 k( 283) = ( 0.5320800 0.5320800 0.4358401), wk = 0.0032362 k( 284) = ( 0.5285155 0.5285155 0.4429689), wk = 0.0032362 k( 285) = ( 0.5249511 0.5249511 0.4500978), wk = 0.0032362 k( 286) = ( 0.5213866 0.5213866 0.4572267), wk = 0.0032362 k( 287) = ( 0.5178222 0.5178222 0.4643556), wk = 0.0032362 k( 288) = ( 0.5142578 0.5142578 0.4714845), wk = 0.0032362 k( 289) = ( 0.5106933 0.5106933 0.4786134), wk = 0.0032362 k( 290) = ( 0.5071289 0.5071289 0.4857422), wk = 0.0032362 k( 291) = ( 0.5035644 0.5035644 0.4928711), 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) = ( 0.5196044 0.0214478 0.0214478), wk = 0.0032362 k( 295) = ( 0.5392088 0.0428956 0.0428956), wk = 0.0032362 k( 296) = ( 0.5588133 0.0643434 0.0643434), wk = 0.0032362 k( 297) = ( 0.5784177 0.0857911 0.0857912), wk = 0.0032362 k( 298) = ( 0.5980221 0.1072389 0.1072389), wk = 0.0032362 k( 299) = ( 0.6176266 0.1286867 0.1286867), wk = 0.0032362 k( 300) = ( 0.6372310 0.1501345 0.1501345), wk = 0.0032362 k( 301) = ( 0.6568354 0.1715823 0.1715823), wk = 0.0032362 k( 302) = ( 0.6764398 0.1930301 0.1930301), wk = 0.0032362 k( 303) = ( 0.6960443 0.2144779 0.2144779), wk = 0.0032362 k( 304) = ( 0.7156487 0.2359256 0.2359256), wk = 0.0032362 k( 305) = ( 0.7352531 0.2573734 0.2573734), wk = 0.0032362 k( 306) = ( 0.7548576 0.2788212 0.2788212), wk = 0.0032362 k( 307) = ( 0.7744620 0.3002690 0.3002690), wk = 0.0032362 k( 308) = ( 0.7940664 0.3217168 0.3217168), wk = 0.0032362 k( 309) = ( 0.8136708 0.3431646 0.3431646), 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 0.07 Mb ( 122, 40) NL pseudopotentials 0.13 Mb ( 61, 136) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.01 Mb ( 1939) G-vector shells 0.01 Mb ( 1684) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.30 Mb ( 122, 160) Each subspace H/S matrix 0.39 Mb ( 160, 160) 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 44.6 secs Computing kpt #: 2 total cpu time spent up to now is 47.0 secs Computing kpt #: 3 total cpu time spent up to now is 49.1 secs Computing kpt #: 4 total cpu time spent up to now is 51.4 secs Computing kpt #: 5 total cpu time spent up to now is 53.6 secs Computing kpt #: 6 total cpu time spent up to now is 55.9 secs Computing kpt #: 7 total cpu time spent up to now is 58.3 secs Computing kpt #: 8 total cpu time spent up to now is 60.6 secs Computing kpt #: 9 total cpu time spent up to now is 63.0 secs Computing kpt #: 10 total cpu time spent up to now is 65.4 secs Computing kpt #: 11 total cpu time spent up to now is 68.3 secs Computing kpt #: 12 total cpu time spent up to now is 71.1 secs Computing kpt #: 13 total cpu time spent up to now is 73.9 secs Computing kpt #: 14 total cpu time spent up to now is 76.8 secs Computing kpt #: 15 total cpu time spent up to now is 79.2 secs Computing kpt #: 16 total cpu time spent up to now is 81.6 secs Computing kpt #: 17 total cpu time spent up to now is 84.0 secs Computing kpt #: 18 total cpu time spent up to now is 86.3 secs Computing kpt #: 19 total cpu time spent up to now is 88.6 secs Computing kpt #: 20 total cpu time spent up to now is 90.8 secs Computing kpt #: 21 total cpu time spent up to now is 93.1 secs Computing kpt #: 22 total cpu time spent up to now is 95.2 secs Computing kpt #: 23 total cpu time spent up to now is 97.3 secs Computing kpt #: 24 total cpu time spent up to now is 99.4 secs Computing kpt #: 25 total cpu time spent up to now is 101.4 secs Computing kpt #: 26 total cpu time spent up to now is 103.5 secs Computing kpt #: 27 total cpu time spent up to now is 105.5 secs Computing kpt #: 28 total cpu time spent up to now is 107.6 secs Computing kpt #: 29 total cpu time spent up to now is 109.6 secs Computing kpt #: 30 total cpu time spent up to now is 111.7 secs Computing kpt #: 31 total cpu time spent up to now is 113.7 secs Computing kpt #: 32 total cpu time spent up to now is 115.8 secs Computing kpt #: 33 total cpu time spent up to now is 117.8 secs Computing kpt #: 34 total cpu time spent up to now is 119.8 secs Computing kpt #: 35 total cpu time spent up to now is 121.8 secs Computing kpt #: 36 total cpu time spent up to now is 123.9 secs Computing kpt #: 37 total cpu time spent up to now is 125.9 secs Computing kpt #: 38 total cpu time spent up to now is 127.9 secs Computing kpt #: 39 total cpu time spent up to now is 129.9 secs Computing kpt #: 40 total cpu time spent up to now is 131.9 secs Computing kpt #: 41 total cpu time spent up to now is 134.0 secs Computing kpt #: 42 total cpu time spent up to now is 136.0 secs Computing kpt #: 43 total cpu time spent up to now is 138.0 secs Computing kpt #: 44 total cpu time spent up to now is 140.0 secs Computing kpt #: 45 total cpu time spent up to now is 142.0 secs Computing kpt #: 46 total cpu time spent up to now is 143.9 secs Computing kpt #: 47 total cpu time spent up to now is 145.9 secs Computing kpt #: 48 total cpu time spent up to now is 147.9 secs Computing kpt #: 49 total cpu time spent up to now is 149.8 secs Computing kpt #: 50 total cpu time spent up to now is 151.8 secs Computing kpt #: 51 total cpu time spent up to now is 153.8 secs Computing kpt #: 52 total cpu time spent up to now is 155.9 secs Computing kpt #: 53 total cpu time spent up to now is 158.0 secs Computing kpt #: 54 total cpu time spent up to now is 160.0 secs Computing kpt #: 55 total cpu time spent up to now is 162.1 secs Computing kpt #: 56 total cpu time spent up to now is 164.3 secs Computing kpt #: 57 total cpu time spent up to now is 166.5 secs Computing kpt #: 58 total cpu time spent up to now is 168.5 secs Computing kpt #: 59 total cpu time spent up to now is 170.7 secs Computing kpt #: 60 total cpu time spent up to now is 173.1 secs Computing kpt #: 61 total cpu time spent up to now is 175.3 secs Computing kpt #: 62 total cpu time spent up to now is 177.6 secs Computing kpt #: 63 total cpu time spent up to now is 179.9 secs Computing kpt #: 64 total cpu time spent up to now is 182.2 secs Computing kpt #: 65 total cpu time spent up to now is 184.5 secs Computing kpt #: 66 total cpu time spent up to now is 186.7 secs Computing kpt #: 67 total cpu time spent up to now is 188.9 secs Computing kpt #: 68 total cpu time spent up to now is 190.9 secs Computing kpt #: 69 total cpu time spent up to now is 192.9 secs Computing kpt #: 70 total cpu time spent up to now is 194.9 secs Computing kpt #: 71 total cpu time spent up to now is 196.8 secs Computing kpt #: 72 total cpu time spent up to now is 198.6 secs Computing kpt #: 73 total cpu time spent up to now is 200.5 secs Computing kpt #: 74 total cpu time spent up to now is 202.4 secs Computing kpt #: 75 total cpu time spent up to now is 204.2 secs Computing kpt #: 76 total cpu time spent up to now is 206.1 secs Computing kpt #: 77 total cpu time spent up to now is 207.9 secs Computing kpt #: 78 total cpu time spent up to now is 209.6 secs Computing kpt #: 79 total cpu time spent up to now is 211.4 secs Computing kpt #: 80 total cpu time spent up to now is 213.2 secs Computing kpt #: 81 total cpu time spent up to now is 215.0 secs Computing kpt #: 82 total cpu time spent up to now is 216.7 secs Computing kpt #: 83 total cpu time spent up to now is 218.5 secs Computing kpt #: 84 total cpu time spent up to now is 220.3 secs Computing kpt #: 85 total cpu time spent up to now is 222.1 secs Computing kpt #: 86 total cpu time spent up to now is 223.9 secs Computing kpt #: 87 total cpu time spent up to now is 225.7 secs Computing kpt #: 88 total cpu time spent up to now is 227.5 secs Computing kpt #: 89 total cpu time spent up to now is 229.3 secs Computing kpt #: 90 total cpu time spent up to now is 231.2 secs Computing kpt #: 91 total cpu time spent up to now is 233.1 secs Computing kpt #: 92 total cpu time spent up to now is 234.9 secs Computing kpt #: 93 total cpu time spent up to now is 236.8 secs Computing kpt #: 94 total cpu time spent up to now is 238.7 secs Computing kpt #: 95 total cpu time spent up to now is 240.5 secs Computing kpt #: 96 total cpu time spent up to now is 242.4 secs Computing kpt #: 97 total cpu time spent up to now is 244.3 secs Computing kpt #: 98 total cpu time spent up to now is 246.2 secs Computing kpt #: 99 total cpu time spent up to now is 248.1 secs Computing kpt #: 100 total cpu time spent up to now is 250.0 secs Computing kpt #: 101 total cpu time spent up to now is 251.9 secs Computing kpt #: 102 total cpu time spent up to now is 253.8 secs Computing kpt #: 103 total cpu time spent up to now is 255.7 secs Computing kpt #: 104 total cpu time spent up to now is 257.7 secs Computing kpt #: 105 total cpu time spent up to now is 259.6 secs Computing kpt #: 106 total cpu time spent up to now is 261.7 secs Computing kpt #: 107 total cpu time spent up to now is 263.6 secs Computing kpt #: 108 total cpu time spent up to now is 265.6 secs Computing kpt #: 109 total cpu time spent up to now is 267.8 secs Computing kpt #: 110 total cpu time spent up to now is 269.8 secs Computing kpt #: 111 total cpu time spent up to now is 271.9 secs Computing kpt #: 112 total cpu time spent up to now is 274.0 secs Computing kpt #: 113 total cpu time spent up to now is 276.2 secs Computing kpt #: 114 total cpu time spent up to now is 278.5 secs Computing kpt #: 115 total cpu time spent up to now is 280.9 secs Computing kpt #: 116 total cpu time spent up to now is 283.4 secs Computing kpt #: 117 total cpu time spent up to now is 286.0 secs Computing kpt #: 118 total cpu time spent up to now is 288.8 secs Computing kpt #: 119 total cpu time spent up to now is 291.6 secs Computing kpt #: 120 total cpu time spent up to now is 294.3 secs Computing kpt #: 121 total cpu time spent up to now is 296.9 secs Computing kpt #: 122 total cpu time spent up to now is 299.4 secs Computing kpt #: 123 total cpu time spent up to now is 301.9 secs Computing kpt #: 124 total cpu time spent up to now is 304.3 secs Computing kpt #: 125 total cpu time spent up to now is 306.7 secs Computing kpt #: 126 total cpu time spent up to now is 309.1 secs Computing kpt #: 127 total cpu time spent up to now is 311.3 secs Computing kpt #: 128 total cpu time spent up to now is 313.5 secs Computing kpt #: 129 total cpu time spent up to now is 315.7 secs Computing kpt #: 130 total cpu time spent up to now is 317.8 secs Computing kpt #: 131 total cpu time spent up to now is 320.0 secs Computing kpt #: 132 total cpu time spent up to now is 322.2 secs Computing kpt #: 133 total cpu time spent up to now is 324.3 secs Computing kpt #: 134 total cpu time spent up to now is 326.6 secs Computing kpt #: 135 total cpu time spent up to now is 328.8 secs Computing kpt #: 136 total cpu time spent up to now is 331.0 secs Computing kpt #: 137 total cpu time spent up to now is 333.1 secs Computing kpt #: 138 total cpu time spent up to now is 335.3 secs Computing kpt #: 139 total cpu time spent up to now is 337.4 secs Computing kpt #: 140 total cpu time spent up to now is 339.5 secs Computing kpt #: 141 total cpu time spent up to now is 341.6 secs Computing kpt #: 142 total cpu time spent up to now is 343.7 secs Computing kpt #: 143 total cpu time spent up to now is 345.8 secs Computing kpt #: 144 total cpu time spent up to now is 347.9 secs Computing kpt #: 145 total cpu time spent up to now is 350.1 secs Computing kpt #: 146 total cpu time spent up to now is 352.1 secs Computing kpt #: 147 total cpu time spent up to now is 354.4 secs Computing kpt #: 148 total cpu time spent up to now is 356.5 secs Computing kpt #: 149 total cpu time spent up to now is 358.6 secs Computing kpt #: 150 total cpu time spent up to now is 360.8 secs Computing kpt #: 151 total cpu time spent up to now is 362.9 secs Computing kpt #: 152 total cpu time spent up to now is 365.2 secs Computing kpt #: 153 total cpu time spent up to now is 367.3 secs Computing kpt #: 154 total cpu time spent up to now is 369.4 secs Computing kpt #: 155 total cpu time spent up to now is 371.5 secs Computing kpt #: 156 total cpu time spent up to now is 373.5 secs Computing kpt #: 157 total cpu time spent up to now is 375.6 secs Computing kpt #: 158 total cpu time spent up to now is 377.9 secs Computing kpt #: 159 total cpu time spent up to now is 380.1 secs Computing kpt #: 160 total cpu time spent up to now is 382.4 secs Computing kpt #: 161 total cpu time spent up to now is 384.7 secs Computing kpt #: 162 total cpu time spent up to now is 387.0 secs Computing kpt #: 163 total cpu time spent up to now is 389.2 secs Computing kpt #: 164 total cpu time spent up to now is 391.7 secs Computing kpt #: 165 total cpu time spent up to now is 394.1 secs Computing kpt #: 166 total cpu time spent up to now is 396.6 secs Computing kpt #: 167 total cpu time spent up to now is 399.4 secs Computing kpt #: 168 total cpu time spent up to now is 402.3 secs Computing kpt #: 169 total cpu time spent up to now is 405.2 secs Computing kpt #: 170 total cpu time spent up to now is 408.1 secs Computing kpt #: 171 total cpu time spent up to now is 410.9 secs Computing kpt #: 172 total cpu time spent up to now is 413.4 secs Computing kpt #: 173 total cpu time spent up to now is 416.0 secs Computing kpt #: 174 total cpu time spent up to now is 418.5 secs Computing kpt #: 175 total cpu time spent up to now is 420.9 secs Computing kpt #: 176 total cpu time spent up to now is 423.2 secs Computing kpt #: 177 total cpu time spent up to now is 425.6 secs Computing kpt #: 178 total cpu time spent up to now is 428.1 secs Computing kpt #: 179 total cpu time spent up to now is 430.6 secs Computing kpt #: 180 total cpu time spent up to now is 433.1 secs Computing kpt #: 181 total cpu time spent up to now is 436.1 secs Computing kpt #: 182 total cpu time spent up to now is 438.8 secs Computing kpt #: 183 total cpu time spent up to now is 441.4 secs Computing kpt #: 184 total cpu time spent up to now is 444.1 secs Computing kpt #: 185 total cpu time spent up to now is 446.6 secs Computing kpt #: 186 total cpu time spent up to now is 449.1 secs Computing kpt #: 187 total cpu time spent up to now is 451.4 secs Computing kpt #: 188 total cpu time spent up to now is 453.7 secs Computing kpt #: 189 total cpu time spent up to now is 455.9 secs Computing kpt #: 190 total cpu time spent up to now is 458.0 secs Computing kpt #: 191 total cpu time spent up to now is 460.1 secs Computing kpt #: 192 total cpu time spent up to now is 462.2 secs Computing kpt #: 193 total cpu time spent up to now is 464.2 secs Computing kpt #: 194 total cpu time spent up to now is 466.2 secs Computing kpt #: 195 total cpu time spent up to now is 468.4 secs Computing kpt #: 196 total cpu time spent up to now is 470.4 secs Computing kpt #: 197 total cpu time spent up to now is 472.3 secs Computing kpt #: 198 total cpu time spent up to now is 474.2 secs Computing kpt #: 199 total cpu time spent up to now is 476.2 secs Computing kpt #: 200 total cpu time spent up to now is 478.1 secs Computing kpt #: 201 total cpu time spent up to now is 480.0 secs Computing kpt #: 202 total cpu time spent up to now is 481.9 secs Computing kpt #: 203 total cpu time spent up to now is 483.8 secs Computing kpt #: 204 total cpu time spent up to now is 485.6 secs Computing kpt #: 205 total cpu time spent up to now is 487.4 secs Computing kpt #: 206 total cpu time spent up to now is 489.2 secs Computing kpt #: 207 total cpu time spent up to now is 491.0 secs Computing kpt #: 208 total cpu time spent up to now is 492.8 secs Computing kpt #: 209 total cpu time spent up to now is 494.6 secs Computing kpt #: 210 total cpu time spent up to now is 496.4 secs Computing kpt #: 211 total cpu time spent up to now is 498.2 secs Computing kpt #: 212 total cpu time spent up to now is 500.0 secs Computing kpt #: 213 total cpu time spent up to now is 501.8 secs Computing kpt #: 214 total cpu time spent up to now is 503.6 secs Computing kpt #: 215 total cpu time spent up to now is 505.4 secs Computing kpt #: 216 total cpu time spent up to now is 507.2 secs Computing kpt #: 217 total cpu time spent up to now is 509.0 secs Computing kpt #: 218 total cpu time spent up to now is 510.8 secs Computing kpt #: 219 total cpu time spent up to now is 512.8 secs Computing kpt #: 220 total cpu time spent up to now is 514.6 secs Computing kpt #: 221 total cpu time spent up to now is 516.5 secs Computing kpt #: 222 total cpu time spent up to now is 518.3 secs Computing kpt #: 223 total cpu time spent up to now is 520.3 secs Computing kpt #: 224 total cpu time spent up to now is 522.2 secs Computing kpt #: 225 total cpu time spent up to now is 524.1 secs Computing kpt #: 226 total cpu time spent up to now is 526.1 secs Computing kpt #: 227 total cpu time spent up to now is 528.1 secs Computing kpt #: 228 total cpu time spent up to now is 530.1 secs Computing kpt #: 229 total cpu time spent up to now is 532.1 secs Computing kpt #: 230 total cpu time spent up to now is 534.2 secs Computing kpt #: 231 total cpu time spent up to now is 536.3 secs Computing kpt #: 232 total cpu time spent up to now is 538.6 secs Computing kpt #: 233 total cpu time spent up to now is 540.8 secs Computing kpt #: 234 total cpu time spent up to now is 543.0 secs Computing kpt #: 235 total cpu time spent up to now is 545.2 secs Computing kpt #: 236 total cpu time spent up to now is 547.5 secs Computing kpt #: 237 total cpu time spent up to now is 549.5 secs Computing kpt #: 238 total cpu time spent up to now is 551.6 secs Computing kpt #: 239 total cpu time spent up to now is 553.7 secs Computing kpt #: 240 total cpu time spent up to now is 555.8 secs Computing kpt #: 241 total cpu time spent up to now is 557.9 secs Computing kpt #: 242 total cpu time spent up to now is 560.2 secs Computing kpt #: 243 total cpu time spent up to now is 562.4 secs Computing kpt #: 244 total cpu time spent up to now is 564.7 secs Computing kpt #: 245 total cpu time spent up to now is 567.0 secs Computing kpt #: 246 total cpu time spent up to now is 569.2 secs Computing kpt #: 247 total cpu time spent up to now is 571.5 secs Computing kpt #: 248 total cpu time spent up to now is 573.8 secs Computing kpt #: 249 total cpu time spent up to now is 576.1 secs Computing kpt #: 250 total cpu time spent up to now is 578.3 secs Computing kpt #: 251 total cpu time spent up to now is 580.7 secs Computing kpt #: 252 total cpu time spent up to now is 583.0 secs Computing kpt #: 253 total cpu time spent up to now is 585.3 secs Computing kpt #: 254 total cpu time spent up to now is 587.6 secs Computing kpt #: 255 total cpu time spent up to now is 589.9 secs Computing kpt #: 256 total cpu time spent up to now is 592.2 secs Computing kpt #: 257 total cpu time spent up to now is 594.4 secs Computing kpt #: 258 total cpu time spent up to now is 596.7 secs Computing kpt #: 259 total cpu time spent up to now is 598.9 secs Computing kpt #: 260 total cpu time spent up to now is 601.2 secs Computing kpt #: 261 total cpu time spent up to now is 603.4 secs Computing kpt #: 262 total cpu time spent up to now is 605.6 secs Computing kpt #: 263 total cpu time spent up to now is 607.9 secs Computing kpt #: 264 total cpu time spent up to now is 610.0 secs Computing kpt #: 265 total cpu time spent up to now is 612.1 secs Computing kpt #: 266 total cpu time spent up to now is 614.1 secs Computing kpt #: 267 total cpu time spent up to now is 616.2 secs Computing kpt #: 268 total cpu time spent up to now is 618.2 secs Computing kpt #: 269 total cpu time spent up to now is 620.3 secs Computing kpt #: 270 total cpu time spent up to now is 622.4 secs Computing kpt #: 271 total cpu time spent up to now is 624.5 secs Computing kpt #: 272 total cpu time spent up to now is 626.6 secs Computing kpt #: 273 total cpu time spent up to now is 628.7 secs Computing kpt #: 274 total cpu time spent up to now is 630.8 secs Computing kpt #: 275 total cpu time spent up to now is 632.8 secs Computing kpt #: 276 total cpu time spent up to now is 635.1 secs Computing kpt #: 277 total cpu time spent up to now is 637.4 secs Computing kpt #: 278 total cpu time spent up to now is 639.7 secs Computing kpt #: 279 total cpu time spent up to now is 642.1 secs Computing kpt #: 280 total cpu time spent up to now is 644.5 secs Computing kpt #: 281 total cpu time spent up to now is 647.0 secs Computing kpt #: 282 total cpu time spent up to now is 649.5 secs Computing kpt #: 283 total cpu time spent up to now is 652.1 secs Computing kpt #: 284 total cpu time spent up to now is 654.6 secs Computing kpt #: 285 total cpu time spent up to now is 657.1 secs Computing kpt #: 286 total cpu time spent up to now is 659.5 secs Computing kpt #: 287 total cpu time spent up to now is 661.9 secs Computing kpt #: 288 total cpu time spent up to now is 664.2 secs Computing kpt #: 289 total cpu time spent up to now is 666.8 secs Computing kpt #: 290 total cpu time spent up to now is 669.0 secs Computing kpt #: 291 total cpu time spent up to now is 671.3 secs Computing kpt #: 292 total cpu time spent up to now is 673.5 secs Computing kpt #: 293 total cpu time spent up to now is 675.4 secs Computing kpt #: 294 total cpu time spent up to now is 677.4 secs Computing kpt #: 295 total cpu time spent up to now is 679.4 secs Computing kpt #: 296 total cpu time spent up to now is 681.5 secs Computing kpt #: 297 total cpu time spent up to now is 683.5 secs Computing kpt #: 298 total cpu time spent up to now is 685.5 secs Computing kpt #: 299 total cpu time spent up to now is 687.6 secs Computing kpt #: 300 total cpu time spent up to now is 689.7 secs Computing kpt #: 301 total cpu time spent up to now is 691.8 secs Computing kpt #: 302 total cpu time spent up to now is 693.9 secs Computing kpt #: 303 total cpu time spent up to now is 696.0 secs Computing kpt #: 304 total cpu time spent up to now is 698.1 secs Computing kpt #: 305 total cpu time spent up to now is 700.3 secs Computing kpt #: 306 total cpu time spent up to now is 702.6 secs Computing kpt #: 307 total cpu time spent up to now is 704.8 secs Computing kpt #: 308 total cpu time spent up to now is 707.1 secs Computing kpt #: 309 total cpu time spent up to now is 709.3 secs ethr = 3.13E-11, avg # of iterations = 39.4 total cpu time spent up to now is 709.5 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2749 PWs) bands (ev): -2.6581 -2.6581 -1.1159 -1.1159 3.8391 3.8391 5.0066 5.0066 5.0665 5.0665 5.4501 5.4501 5.8806 5.8806 6.2174 6.2174 7.3678 7.3678 7.9435 7.9435 8.3698 8.3698 8.6139 8.6139 9.2854 9.2854 10.9206 10.9206 11.5634 11.5634 11.6762 11.6762 12.1155 12.1155 13.4795 13.4795 13.6804 13.6804 15.3034 15.3034 k = 0.0106-0.0166-0.0101 ( 2751 PWs) bands (ev): -2.6569 -2.6569 -1.1155 -1.1155 3.8404 3.8404 5.0071 5.0071 5.0668 5.0668 5.4504 5.4504 5.8809 5.8809 6.2169 6.2169 7.3659 7.3659 7.9376 7.9376 8.3728 8.3728 8.6137 8.6137 9.2862 9.2862 10.9120 10.9120 11.5276 11.5276 11.7154 11.7154 12.1199 12.1199 13.4729 13.4729 13.6720 13.6720 15.3092 15.3092 k = 0.0213-0.0332-0.0202 ( 2753 PWs) bands (ev): -2.6534 -2.6534 -1.1143 -1.1143 3.8441 3.8441 5.0087 5.0087 5.0677 5.0677 5.4511 5.4511 5.8821 5.8821 6.2156 6.2156 7.3602 7.3602 7.9205 7.9205 8.3812 8.3812 8.6133 8.6133 9.2884 9.2884 10.8862 10.8862 11.4698 11.4698 11.7825 11.7825 12.1341 12.1341 13.4520 13.4520 13.6485 13.6485 15.3264 15.3264 k = 0.0319-0.0498-0.0304 ( 2750 PWs) bands (ev): -2.6475 -2.6475 -1.1123 -1.1123 3.8504 3.8504 5.0112 5.0112 5.0693 5.0693 5.4520 5.4520 5.8840 5.8840 6.2133 6.2133 7.3508 7.3508 7.8940 7.8940 8.3935 8.3935 8.6124 8.6124 9.2919 9.2919 10.8435 10.8435 11.4162 11.4162 11.8477 11.8477 12.1613 12.1613 13.4145 13.4145 13.6136 13.6136 15.3550 15.3550 k = 0.0426-0.0663-0.0405 ( 2744 PWs) bands (ev): -2.6392 -2.6392 -1.1094 -1.1094 3.8590 3.8590 5.0147 5.0147 5.0715 5.0715 5.4530 5.4530 5.8868 5.8868 6.2102 6.2102 7.3382 7.3382 7.8601 7.8601 8.4081 8.4081 8.6112 8.6112 9.2963 9.2963 10.7850 10.7850 11.3714 11.3714 11.9011 11.9011 12.2052 12.2052 13.3576 13.3576 13.5725 13.5725 15.3947 15.3947 k = 0.0532-0.0829-0.0506 ( 2738 PWs) bands (ev): -2.6286 -2.6286 -1.1057 -1.1057 3.8701 3.8701 5.0190 5.0190 5.0745 5.0745 5.4538 5.4538 5.8908 5.8908 6.2064 6.2064 7.3226 7.3226 7.8206 7.8206 8.4236 8.4236 8.6095 8.6095 9.3012 9.3012 10.7130 10.7130 11.3351 11.3351 11.9390 11.9390 12.2670 12.2670 13.2804 13.2804 13.5291 13.5291 15.4449 15.4449 k = 0.0638-0.0995-0.0607 ( 2740 PWs) bands (ev): -2.6158 -2.6158 -1.1012 -1.1012 3.8834 3.8834 5.0239 5.0239 5.0782 5.0782 5.4539 5.4539 5.8961 5.8961 6.2019 6.2019 7.3045 7.3045 7.7773 7.7773 8.4387 8.4387 8.6074 8.6074 9.3060 9.3060 10.6307 10.6307 11.3055 11.3055 11.9628 11.9628 12.3428 12.3428 13.1853 13.1853 13.4847 13.4847 15.5050 15.5050 k = 0.0745-0.1161-0.0709 ( 2741 PWs) bands (ev): -2.6006 -2.6006 -1.0959 -1.0959 3.8989 3.8989 5.0294 5.0294 5.0826 5.0826 5.4530 5.4530 5.9030 5.9030 6.1969 6.1969 7.2846 7.2846 7.7316 7.7316 8.4526 8.4526 8.6049 8.6049 9.3102 9.3102 10.5409 10.5409 11.2807 11.2807 11.9758 11.9758 12.4267 12.4267 13.0770 13.0770 13.4390 13.4390 15.5741 15.5741 k = 0.0851-0.1327-0.0810 ( 2736 PWs) bands (ev): -2.5832 -2.5832 -1.0898 -1.0898 3.9164 3.9164 5.0352 5.0352 5.0876 5.0876 5.4509 5.4509 5.9118 5.9118 6.1914 6.1914 7.2634 7.2634 7.6844 7.6844 8.4647 8.4647 8.6020 8.6020 9.3134 9.3134 10.4461 10.4461 11.2586 11.2586 11.9800 11.9800 12.5119 12.5119 12.9627 12.9627 13.3913 13.3913 15.6508 15.6508 k = 0.0957-0.1493-0.0911 ( 2733 PWs) bands (ev): -2.5636 -2.5636 -1.0829 -1.0829 3.9358 3.9358 5.0414 5.0414 5.0929 5.0929 5.4474 5.4474 5.9227 5.9227 6.1857 6.1857 7.2414 7.2414 7.6366 7.6366 8.4743 8.4743 8.5989 8.5989 9.3150 9.3150 10.3482 10.3482 11.2381 11.2381 11.9753 11.9753 12.5848 12.5848 12.8583 12.8583 13.3417 13.3417 15.7332 15.7332 k = 0.1064-0.1658-0.1012 ( 2733 PWs) bands (ev): -2.5419 -2.5419 -1.0752 -1.0752 3.9569 3.9569 5.0479 5.0479 5.0979 5.0979 5.4426 5.4426 5.9359 5.9359 6.1799 6.1799 7.2195 7.2195 7.5889 7.5889 8.4811 8.4811 8.5959 8.5959 9.3145 9.3145 10.2486 10.2486 11.2178 11.2178 11.9596 11.9596 12.5963 12.5963 12.8160 12.8160 13.2907 13.2907 15.8176 15.8176 k = 0.1170-0.1824-0.1114 ( 2728 PWs) bands (ev): -2.5180 -2.5180 -1.0667 -1.0667 3.9795 3.9795 5.0546 5.0546 5.1016 5.1016 5.4371 5.4371 5.9514 5.9514 6.1743 6.1743 7.1979 7.1979 7.5421 7.5421 8.4845 8.4845 8.5932 8.5932 9.3115 9.3115 10.1484 10.1484 11.1970 11.1970 11.9285 11.9285 12.5203 12.5203 12.8662 12.8662 13.2403 13.2403 15.8972 15.8972 k = 0.1277-0.1990-0.1215 ( 2726 PWs) bands (ev): -2.4921 -2.4921 -1.0574 -1.0574 4.0035 4.0035 5.0613 5.0613 5.1031 5.1031 5.4319 5.4319 5.9691 5.9691 6.1694 6.1694 7.1773 7.1773 7.4965 7.4965 8.4843 8.4843 8.5909 8.5909 9.3055 9.3055 10.0486 10.0486 11.1747 11.1747 11.8762 11.8762 12.4269 12.4269 12.9403 12.9403 13.1965 13.1965 15.9547 15.9547 k = 0.1383-0.2156-0.1316 ( 2728 PWs) bands (ev): -2.4642 -2.4642 -1.0473 -1.0473 4.0284 4.0284 5.0675 5.0675 5.1013 5.1013 5.4285 5.4285 5.9885 5.9885 6.1657 6.1657 7.1576 7.1576 7.4529 7.4529 8.4804 8.4804 8.5889 8.5889 9.2960 9.2960 9.9502 9.9502 11.1502 11.1502 11.7979 11.7979 12.3470 12.3470 12.9925 12.9925 13.1804 13.1804 15.9638 15.9638 k = 0.1489-0.2322-0.1417 ( 2723 PWs) bands (ev): -2.4343 -2.4343 -1.0365 -1.0365 4.0541 4.0541 5.0709 5.0709 5.0970 5.0970 5.4287 5.4287 6.0086 6.0086 6.1644 6.1644 7.1390 7.1390 7.4119 7.4119 8.4731 8.4731 8.5872 8.5872 9.2823 9.2823 9.8540 9.8540 11.1220 11.1220 11.6949 11.6949 12.2867 12.2867 12.9856 12.9856 13.2242 13.2242 15.9264 15.9264 k = 0.1596-0.2488-0.1519 ( 2717 PWs) bands (ev): -2.4026 -2.4026 -1.0249 -1.0249 4.0803 4.0803 5.0635 5.0635 5.0968 5.0968 5.4341 5.4341 6.0279 6.0279 6.1672 6.1672 7.1208 7.1208 7.3742 7.3742 8.4626 8.4626 8.5852 8.5852 9.2638 9.2638 9.7613 9.7613 11.0881 11.0881 11.5751 11.5751 12.2425 12.2425 12.9408 12.9408 13.3047 13.3047 15.8655 15.8655 k = 0.1702-0.2654-0.1620 ( 2713 PWs) bands (ev): -2.3692 -2.3692 -1.0127 -1.0127 4.1065 4.1065 5.0426 5.0426 5.1032 5.1032 5.4454 5.4454 6.0440 6.0440 6.1764 6.1764 7.1024 7.1024 7.3411 7.3411 8.4492 8.4492 8.5826 8.5826 9.2391 9.2391 9.6735 9.6735 11.0446 11.0446 11.4494 11.4494 12.2082 12.2082 12.8840 12.8840 13.3952 13.3952 15.7933 15.7933 k = 0.1809-0.2819-0.1721 ( 2712 PWs) bands (ev): -2.3340 -2.3340 -0.9998 -0.9998 4.1326 4.1326 5.0123 5.0123 5.1123 5.1123 5.4628 5.4628 6.0551 6.0551 6.1937 6.1937 7.0825 7.0825 7.3135 7.3135 8.4332 8.4332 8.5791 8.5791 9.2072 9.2072 9.5922 9.5922 10.9853 10.9853 11.3301 11.3301 12.1792 12.1792 12.8233 12.8233 13.4870 13.4870 15.7142 15.7142 k = 0.1915-0.2985-0.1822 ( 2716 PWs) bands (ev): -2.2973 -2.2973 -0.9863 -0.9863 4.1581 4.1581 4.9751 4.9751 5.1229 5.1229 5.4860 5.4860 6.0612 6.0612 6.2194 6.2194 7.0602 7.0602 7.2923 7.2923 8.4148 8.4148 8.5743 8.5743 9.1666 9.1666 9.5192 9.5192 10.9023 10.9023 11.2289 11.2289 12.1523 12.1523 12.7612 12.7612 13.5771 13.5771 15.6300 15.6300 k = 0.2021-0.3151-0.1924 ( 2711 PWs) bands (ev): -2.2591 -2.2591 -0.9722 -0.9722 4.1825 4.1825 4.9325 4.9325 5.1344 5.1344 5.5142 5.5142 6.0639 6.0639 6.2517 6.2517 7.0347 7.0347 7.2781 7.2781 8.3941 8.3941 8.5681 8.5681 9.1169 9.1169 9.4555 9.4555 10.7935 10.7935 11.1502 11.1502 12.1257 12.1257 12.6989 12.6989 13.6635 13.6635 15.5415 15.5415 k = 0.2128-0.3317-0.2025 ( 2713 PWs) bands (ev): -2.2195 -2.2195 -0.9576 -0.9576 4.2055 4.2055 4.8861 4.8861 5.1468 5.1468 5.5469 5.5469 6.0651 6.0651 6.2889 6.2889 7.0062 7.0062 7.2702 7.2702 8.3712 8.3712 8.5601 8.5601 9.0591 9.0591 9.4008 9.4008 10.6667 10.6667 11.0882 11.0882 12.0984 12.0984 12.6373 12.6373 13.7447 13.7447 15.4491 15.4491 k = 0.2234-0.3483-0.2126 ( 2715 PWs) bands (ev): -2.1786 -2.1786 -0.9425 -0.9425 4.2265 4.2265 4.8372 4.8372 5.1600 5.1600 5.5835 5.5835 6.0662 6.0662 6.3296 6.3296 6.9753 6.9753 7.2675 7.2675 8.3459 8.3459 8.5501 8.5501 8.9957 8.9957 9.3532 9.3532 10.5314 10.5314 11.0344 11.0344 12.0698 12.0698 12.5771 12.5771 13.8193 13.8193 15.3534 15.3534 k = 0.2340-0.3649-0.2227 ( 2715 PWs) bands (ev): -2.1365 -2.1365 -0.9271 -0.9271 4.2450 4.2450 4.7870 4.7870 5.1741 5.1741 5.6235 5.6235 6.0681 6.0681 6.3727 6.3727 6.9429 6.9429 7.2686 7.2686 8.3184 8.3184 8.5377 8.5377 8.9301 8.9301 9.3105 9.3105 10.3941 10.3941 10.9834 10.9834 12.0395 12.0395 12.5187 12.5187 13.8860 13.8860 15.2550 15.2550 k = 0.2447-0.3814-0.2329 ( 2711 PWs) bands (ev): -2.0935 -2.0935 -0.9114 -0.9114 4.2605 4.2605 4.7368 4.7368 5.1889 5.1889 5.6662 5.6662 6.0718 6.0718 6.4174 6.4174 6.9099 6.9099 7.2718 7.2718 8.2884 8.2884 8.5226 8.5226 8.8657 8.8657 9.2706 9.2706 10.2589 10.2589 10.9322 10.9322 12.0073 12.0073 12.4627 12.4627 13.9431 13.9431 15.1549 15.1549 k = 0.2553-0.3980-0.2430 ( 2711 PWs) bands (ev): -2.0495 -2.0495 -0.8956 -0.8956 4.2721 4.2721 4.6878 4.6878 5.2044 5.2044 5.7110 5.7110 6.0779 6.0779 6.4626 6.4626 6.8774 6.8774 7.2757 7.2757 8.2561 8.2561 8.5045 8.5045 8.8052 8.8052 9.2317 9.2317 10.1281 10.1281 10.8791 10.8791 11.9730 11.9730 12.4098 12.4098 13.9890 13.9890 15.0549 15.0549 k = 0.2660-0.4146-0.2531 ( 2709 PWs) bands (ev): -2.0048 -2.0048 -0.8796 -0.8796 4.2790 4.2790 4.6416 4.6416 5.2206 5.2206 5.7573 5.7573 6.0871 6.0871 6.5068 6.5068 6.8467 6.8467 7.2788 7.2788 8.2217 8.2217 8.4831 8.4831 8.7508 8.7508 9.1929 9.1929 10.0034 10.0034 10.8232 10.8232 11.9363 11.9363 12.3603 12.3603 14.0215 14.0215 14.9575 14.9575 k = 0.2766-0.4312-0.2632 ( 2711 PWs) bands (ev): -1.9594 -1.9594 -0.8637 -0.8637 4.2802 4.2802 4.5995 4.5995 5.2374 5.2374 5.8039 5.8039 6.1005 6.1005 6.5476 6.5476 6.8200 6.8200 7.2796 7.2796 8.1858 8.1858 8.4589 8.4589 8.7038 8.7038 9.1533 9.1533 9.8862 9.8862 10.7643 10.7643 11.8971 11.8971 12.3149 12.3149 14.0381 14.0381 14.8660 14.8660 k = 0.2872-0.4478-0.2734 ( 2711 PWs) bands (ev): -1.9136 -1.9136 -0.8480 -0.8480 4.2747 4.2747 4.5631 4.5631 5.2548 5.2548 5.8495 5.8495 6.1190 6.1190 6.5803 6.5803 6.8015 6.8015 7.2769 7.2769 8.1494 8.1494 8.4328 8.4328 8.6640 8.6640 9.1125 9.1125 9.7772 9.7772 10.7020 10.7020 11.8552 11.8552 12.2740 12.2740 14.0358 14.0358 14.7843 14.7843 k = 0.2979-0.4644-0.2835 ( 2710 PWs) bands (ev): -1.8675 -1.8675 -0.8326 -0.8326 4.2622 4.2622 4.5331 4.5331 5.2728 5.2728 5.8928 5.8928 6.1438 6.1438 6.5978 6.5978 6.7973 6.7973 7.2701 7.2701 8.1139 8.1139 8.4062 8.4062 8.6303 8.6303 9.0703 9.0703 9.6771 9.6771 10.6367 10.6367 11.8105 11.8105 12.2380 12.2380 14.0119 14.0119 14.7163 14.7163 k = 0.3085-0.4809-0.2936 ( 2710 PWs) bands (ev): -1.8213 -1.8213 -0.8176 -0.8176 4.2429 4.2429 4.5096 4.5096 5.2912 5.2912 5.9322 5.9322 6.1758 6.1758 6.5956 6.5956 6.8108 6.8108 7.2593 7.2593 8.0808 8.0808 8.3804 8.3804 8.6013 8.6013 9.0271 9.0271 9.5862 9.5862 10.5684 10.5684 11.7631 11.7631 12.2068 12.2068 13.9658 13.9658 14.6641 14.6641 k = 0.3191-0.4975-0.3037 ( 2709 PWs) bands (ev): -1.7752 -1.7752 -0.8033 -0.8033 4.2186 4.2186 4.4915 4.4915 5.3100 5.3100 5.9669 5.9669 6.2150 6.2150 6.5778 6.5778 6.8359 6.8359 7.2462 7.2462 8.0511 8.0511 8.3564 8.3564 8.5752 8.5752 8.9834 8.9834 9.5045 9.5045 10.4975 10.4975 11.7135 11.7135 12.1802 12.1802 13.8998 13.8998 14.6270 14.6270 k = 0.3298-0.5141-0.3138 ( 2705 PWs) bands (ev): -1.7293 -1.7293 -0.7896 -0.7896 4.1913 4.1913 4.4771 4.4771 5.3290 5.3290 5.9971 5.9971 6.2602 6.2602 6.5513 6.5513 6.8629 6.8629 7.2344 7.2344 8.0253 8.0253 8.3346 8.3346 8.5510 8.5510 8.9405 8.9405 9.4316 9.4316 10.4244 10.4244 11.6621 11.6621 12.1580 12.1580 13.8184 13.8184 14.6017 14.6017 k = 0.3404-0.5307-0.3240 ( 2707 PWs) bands (ev): -1.6838 -1.6838 -0.7769 -0.7769 4.1630 4.1630 4.4648 4.4648 5.3482 5.3482 6.0235 6.0235 6.3086 6.3086 6.5207 6.5207 6.8839 6.8839 7.2295 7.2295 8.0030 8.0030 8.3148 8.3148 8.5275 8.5275 8.8997 8.8997 9.3667 9.3667 10.3497 10.3497 11.6096 11.6096 12.1397 12.1397 13.7268 13.7268 14.5848 14.5848 k = 0.3511-0.5473-0.3341 ( 2703 PWs) bands (ev): -1.6391 -1.6391 -0.7652 -0.7652 4.1354 4.1354 4.4533 4.4533 5.3675 5.3675 6.0472 6.0472 6.3551 6.3551 6.4906 6.4906 6.8941 6.8941 7.2367 7.2367 7.9835 7.9835 8.2965 8.2965 8.5043 8.5043 8.8627 8.8627 9.3090 9.3090 10.2738 10.2738 11.5567 11.5567 12.1248 12.1248 13.6294 13.6294 14.5731 14.5731 k = 0.3617-0.5639-0.3442 ( 2701 PWs) bands (ev): -1.5952 -1.5952 -0.7547 -0.7547 4.1096 4.1096 4.4418 4.4418 5.3868 5.3868 6.0686 6.0686 6.3855 6.3855 6.4726 6.4726 6.8945 6.8945 7.2581 7.2581 7.9659 7.9659 8.2789 8.2789 8.4809 8.4809 8.8313 8.8313 9.2575 9.2575 10.1973 10.1973 11.5040 11.5040 12.1127 12.1127 13.5296 13.5296 14.5646 14.5646 k = 0.3723-0.5805-0.3543 ( 2707 PWs) bands (ev): -1.5524 -1.5524 -0.7454 -0.7454 4.0865 4.0865 4.4297 4.4297 5.4058 5.4058 6.0881 6.0881 6.3757 6.3757 6.4876 6.4876 6.8918 6.8918 7.2910 7.2910 7.9491 7.9491 8.2614 8.2614 8.4568 8.4568 8.8069 8.8069 9.2114 9.2114 10.1208 10.1208 11.4523 11.4523 12.1032 12.1032 13.4301 13.4301 14.5578 14.5578 k = 0.3830-0.5970-0.3645 ( 2705 PWs) bands (ev): -1.5110 -1.5110 -0.7375 -0.7375 4.0665 4.0665 4.4169 4.4169 5.4246 5.4246 6.1055 6.1055 6.3427 6.3427 6.5145 6.5145 6.8950 6.8950 7.3314 7.3314 7.9325 7.9325 8.2436 8.2436 8.4319 8.4319 8.7902 8.7902 9.1701 9.1701 10.0450 10.0450 11.4021 11.4021 12.0957 12.0957 13.3329 13.3329 14.5522 14.5522 k = 0.3936-0.6136-0.3746 ( 2712 PWs) bands (ev): -1.4713 -1.4713 -0.7309 -0.7309 4.0501 4.0501 4.4031 4.4031 5.4428 5.4428 6.1197 6.1197 6.3047 6.3047 6.5327 6.5327 6.9116 6.9116 7.3754 7.3754 7.9154 7.9154 8.2257 8.2257 8.4059 8.4059 8.7813 8.7813 9.1330 9.1330 9.9705 9.9705 11.3541 11.3541 12.0899 12.0899 13.2395 13.2395 14.5471 14.5471 k = 0.4043-0.6302-0.3847 ( 2709 PWs) bands (ev): -1.4336 -1.4336 -0.7258 -0.7258 4.0374 4.0374 4.3884 4.3884 5.4604 5.4604 6.1286 6.1286 6.2684 6.2684 6.5385 6.5385 6.9438 6.9438 7.4202 7.4202 7.8975 7.8975 8.2084 8.2084 8.3786 8.3786 8.7796 8.7796 9.0997 9.0997 9.8981 9.8981 11.3088 11.3088 12.0855 12.0855 13.1511 13.1511 14.5426 14.5426 k = 0.4149-0.6468-0.3948 ( 2708 PWs) bands (ev): -1.3982 -1.3982 -0.7220 -0.7220 4.0283 4.0283 4.3728 4.3728 5.4772 5.4772 6.1273 6.1273 6.2404 6.2404 6.5348 6.5348 6.9888 6.9888 7.4639 7.4639 7.8785 7.8785 8.1929 8.1929 8.3502 8.3502 8.7838 8.7838 9.0699 9.0699 9.8287 9.8287 11.2668 11.2668 12.0822 12.0822 13.0690 13.0690 14.5384 14.5384 k = 0.4255-0.6634-0.4050 ( 2712 PWs) bands (ev): -1.3655 -1.3655 -0.7194 -0.7194 4.0227 4.0227 4.3567 4.3567 5.4929 5.4929 6.1110 6.1110 6.2267 6.2267 6.5260 6.5260 7.0417 7.0417 7.5046 7.5046 7.8582 7.8582 8.1803 8.1803 8.3213 8.3213 8.7924 8.7924 9.0435 9.0435 9.7632 9.7632 11.2285 11.2285 12.0799 12.0799 12.9940 12.9940 14.5345 14.5345 k = 0.4362-0.6800-0.4151 ( 2715 PWs) bands (ev): -1.3359 -1.3359 -0.7180 -0.7180 4.0202 4.0202 4.3404 4.3404 5.5074 5.5074 6.0835 6.0835 6.2249 6.2249 6.5156 6.5156 7.0983 7.0983 7.5414 7.5414 7.8364 7.8364 8.1713 8.1713 8.2925 8.2925 8.8037 8.8037 9.0203 9.0203 9.7027 9.7027 11.1944 11.1944 12.0783 12.0783 12.9270 12.9270 14.5311 14.5311 k = 0.4468-0.6965-0.4252 ( 2706 PWs) bands (ev): -1.3098 -1.3098 -0.7175 -0.7175 4.0204 4.0204 4.3244 4.3244 5.5203 5.5203 6.0528 6.0528 6.2281 6.2281 6.5057 6.5057 7.1550 7.1550 7.5734 7.5734 7.8132 7.8132 8.1657 8.1657 8.2653 8.2653 8.8162 8.8162 9.0004 9.0004 9.6483 9.6483 11.1648 11.1648 12.0773 12.0773 12.8688 12.8688 14.5280 14.5280 k = 0.4574-0.7131-0.4353 ( 2707 PWs) bands (ev): -1.2876 -1.2876 -0.7176 -0.7176 4.0226 4.0226 4.3092 4.3092 5.5315 5.5315 6.0240 6.0240 6.2322 6.2322 6.4975 6.4975 7.2090 7.2090 7.6004 7.6004 7.7891 7.7891 8.1626 8.1626 8.2416 8.2416 8.8285 8.8285 8.9837 8.9837 9.6014 9.6014 11.1401 11.1401 12.0768 12.0768 12.8201 12.8201 14.5254 14.5254 k = 0.4681-0.7297-0.4455 ( 2709 PWs) bands (ev): -1.2697 -1.2697 -0.7181 -0.7181 4.0259 4.0259 4.2959 4.2959 5.5406 5.5406 5.9997 5.9997 6.2359 6.2359 6.4912 6.4912 7.2572 7.2572 7.6227 7.6227 7.7646 7.7646 8.1600 8.1600 8.2236 8.2236 8.8394 8.8394 8.9703 8.9703 9.5631 9.5631 11.1206 11.1206 12.0765 12.0765 12.7815 12.7815 14.5234 14.5234 k = 0.4787-0.7463-0.4556 ( 2711 PWs) bands (ev): -1.2567 -1.2567 -0.7188 -0.7188 4.0294 4.0294 4.2853 4.2853 5.5474 5.5474 5.9813 5.9813 6.2385 6.2385 6.4869 6.4869 7.2960 7.2960 7.6409 7.6409 7.7413 7.7413 8.1563 8.1563 8.2128 8.2128 8.8480 8.8480 8.9605 8.9605 9.5347 9.5347 11.1065 11.1065 12.0764 12.0764 12.7536 12.7536 14.5219 14.5219 k = 0.4894-0.7629-0.4657 ( 2715 PWs) bands (ev): -1.2487 -1.2487 -0.7192 -0.7192 4.0320 4.0320 4.2785 4.2785 5.5516 5.5516 5.9700 5.9700 6.2401 6.2401 6.4844 6.4844 7.3217 7.3217 7.6552 7.6552 7.7220 7.7220 8.1522 8.1522 8.2083 8.2083 8.8535 8.8535 8.9544 8.9544 9.5172 9.5172 11.0979 11.0979 12.0763 12.0763 12.7367 12.7367 14.5210 14.5210 k = 0.5000-0.7795-0.4758 ( 2712 PWs) bands (ev): -1.2460 -1.2460 -0.7194 -0.7194 4.0330 4.0330 4.2761 4.2761 5.5530 5.5530 5.9662 5.9662 6.2406 6.2406 6.4836 6.4836 7.3308 7.3308 7.6617 7.6617 7.7134 7.7134 8.1505 8.1505 8.2072 8.2072 8.8553 8.8553 8.9524 8.9524 9.5113 9.5113 11.0951 11.0951 12.0763 12.0763 12.7310 12.7310 14.5207 14.5207 k = 0.5000-0.7795-0.4758 ( 2712 PWs) bands (ev): -1.2460 -1.2460 -0.7194 -0.7194 4.0330 4.0330 4.2761 4.2761 5.5530 5.5530 5.9662 5.9662 6.2406 6.2406 6.4836 6.4836 7.3308 7.3308 7.6617 7.6617 7.7134 7.7134 8.1505 8.1505 8.2072 8.2072 8.8553 8.8553 8.9524 8.9524 9.5113 9.5113 11.0951 11.0951 12.0763 12.0763 12.7310 12.7310 14.5207 14.5207 k = 0.5000-0.7680-0.4947 ( 2714 PWs) bands (ev): -1.2455 -1.2455 -0.7191 -0.7191 4.0341 4.0341 4.2771 4.2771 5.5544 5.5544 5.9634 5.9634 6.2313 6.2313 6.4924 6.4924 7.3270 7.3270 7.6413 7.6413 7.7384 7.7384 8.1478 8.1478 8.2113 8.2113 8.8520 8.8520 8.9556 8.9556 9.5055 9.5055 11.0782 11.0782 12.0864 12.0864 12.7357 12.7357 14.5321 14.5321 k = 0.5000-0.7565-0.5135 ( 2716 PWs) bands (ev): -1.2441 -1.2441 -0.7182 -0.7182 4.0376 4.0376 4.2802 4.2802 5.5585 5.5585 5.9550 5.9550 6.2073 6.2073 6.5149 6.5149 7.3164 7.3164 7.6117 7.6117 7.7811 7.7811 8.1417 8.1417 8.2219 8.2219 8.8426 8.8426 8.9642 8.9642 9.4886 9.4886 11.0303 11.0303 12.1137 12.1137 12.7503 12.7503 14.5663 14.5663 k = 0.5000-0.7450-0.5324 ( 2704 PWs) bands (ev): -1.2417 -1.2417 -0.7167 -0.7167 4.0435 4.0435 4.2854 4.2854 5.5654 5.5654 5.9403 5.9403 6.1760 6.1760 6.5442 6.5442 7.3000 7.3000 7.5859 7.5859 7.8263 7.8263 8.1351 8.1351 8.2370 8.2370 8.8286 8.8286 8.9765 8.9765 9.4620 9.4620 10.9577 10.9577 12.1511 12.1511 12.7754 12.7754 14.6222 14.6222 k = 0.5000-0.7335-0.5512 ( 2704 PWs) bands (ev): -1.2384 -1.2384 -0.7146 -0.7146 4.0516 4.0516 4.2926 4.2926 5.5749 5.5749 5.9184 5.9184 6.1431 6.1431 6.5749 6.5749 7.2803 7.2803 7.5649 7.5649 7.8693 7.8693 8.1306 8.1306 8.2561 8.2561 8.8105 8.8105 8.9907 8.9907 9.4278 9.4278 10.8673 10.8673 12.1909 12.1909 12.8120 12.8120 14.6986 14.6986 k = 0.5000-0.7220-0.5701 ( 2708 PWs) bands (ev): -1.2341 -1.2341 -0.7120 -0.7120 4.0621 4.0621 4.3019 4.3019 5.5870 5.5870 5.8888 5.8888 6.1119 6.1119 6.6034 6.6034 7.2601 7.2601 7.5478 7.5478 7.9055 7.9055 8.1307 8.1307 8.2798 8.2798 8.7879 8.7879 9.0057 9.0057 9.3889 9.3889 10.7650 10.7650 12.2274 12.2274 12.8600 12.8600 14.7936 14.7936 k = 0.5000-0.7104-0.5889 ( 2704 PWs) bands (ev): -1.2289 -1.2289 -0.7089 -0.7089 4.0748 4.0748 4.3132 4.3132 5.6015 5.6015 5.8519 5.8519 6.0837 6.0837 6.6272 6.6272 7.2422 7.2422 7.5332 7.5332 7.9305 7.9305 8.1373 8.1373 8.3094 8.3094 8.7602 8.7602 9.0205 9.0205 9.3491 9.3491 10.6551 10.6551 12.2572 12.2572 12.9187 12.9187 14.9054 14.9054 k = 0.5000-0.6989-0.6077 ( 2702 PWs) bands (ev): -1.2229 -1.2229 -0.7054 -0.7054 4.0898 4.0898 4.3266 4.3266 5.6183 5.6183 5.8090 5.8090 6.0583 6.0583 6.6443 6.6443 7.2292 7.2292 7.5200 7.5200 7.9423 7.9423 8.1499 8.1499 8.3464 8.3464 8.7268 8.7268 9.0338 9.0338 9.3120 9.3120 10.5409 10.5409 12.2794 12.2794 12.9861 12.9861 15.0319 15.0319 k = 0.5000-0.6874-0.6266 ( 2702 PWs) bands (ev): -1.2160 -1.2160 -0.7015 -0.7015 4.1071 4.1071 4.3421 4.3421 5.6366 5.6366 5.7623 5.7623 6.0348 6.0348 6.6534 6.6534 7.2230 7.2230 7.5073 7.5073 7.9425 7.9425 8.1652 8.1652 8.3910 8.3910 8.6877 8.6877 9.0445 9.0445 9.2815 9.2815 10.4249 10.4249 12.2943 12.2943 13.0595 13.0595 15.1710 15.1710 k = 0.5000-0.6759-0.6454 ( 2706 PWs) bands (ev): -1.2082 -1.2082 -0.6975 -0.6975 4.1266 4.1266 4.3596 4.3596 5.6539 5.6539 5.7160 5.7160 6.0121 6.0121 6.6542 6.6542 7.2241 7.2241 7.4944 7.4944 7.9342 7.9342 8.1795 8.1795 8.4404 8.4404 8.6458 8.6458 9.0511 9.0511 9.2601 9.2601 10.3093 10.3093 12.3030 12.3030 13.1364 13.1364 15.3203 15.3203 k = 0.5000-0.6644-0.6643 ( 2708 PWs) bands (ev): -1.1997 -1.1997 -0.6932 -0.6932 4.1483 4.1483 4.3791 4.3791 5.6445 5.6445 5.6966 5.6966 5.9891 5.9891 6.6471 6.6471 7.2317 7.2317 7.4809 7.4809 7.9200 7.9200 8.1906 8.1906 8.4832 8.4832 8.6129 8.6129 9.0529 9.0529 9.2488 9.2488 10.1961 10.1961 12.3063 12.3063 13.2146 13.2146 15.4777 15.4777 k = 0.5000-0.6529-0.6831 ( 2702 PWs) bands (ev): -1.1904 -1.1904 -0.6889 -0.6889 4.1721 4.1721 4.4006 4.4006 5.5984 5.5984 5.7152 5.7152 5.9653 5.9653 6.6335 6.6335 7.2436 7.2436 7.4673 7.4673 7.9014 7.9014 8.1972 8.1972 8.4850 8.4850 8.6246 8.6246 9.0503 9.0503 9.2464 9.2464 10.0871 10.0871 12.3054 12.3054 13.2923 13.2923 15.6402 15.6402 k = 0.5000-0.6414-0.7020 ( 2700 PWs) bands (ev): -1.1804 -1.1804 -0.6847 -0.6847 4.1979 4.1979 4.4241 4.4241 5.5475 5.5475 5.7402 5.7402 5.9402 5.9402 6.6152 6.6152 7.2556 7.2556 7.4552 7.4552 7.8794 7.8794 8.1986 8.1986 8.4492 8.4492 8.6797 8.6797 9.0442 9.0442 9.2501 9.2501 9.9845 9.9845 12.3007 12.3007 13.3683 13.3683 15.8041 15.8041 k = 0.5000-0.6299-0.7208 ( 2698 PWs) bands (ev): -1.1697 -1.1697 -0.6807 -0.6807 4.2258 4.2258 4.4496 4.4496 5.4967 5.4967 5.7667 5.7667 5.9135 5.9135 6.5937 6.5937 7.2618 7.2618 7.4480 7.4480 7.8547 7.8547 8.1939 8.1939 8.4083 8.4083 8.7476 8.7476 9.0357 9.0357 9.2574 9.2574 9.8904 9.8904 12.2929 12.2929 13.4416 13.4416 15.9623 15.9623 k = 0.5000-0.6184-0.7396 ( 2704 PWs) bands (ev): -1.1584 -1.1584 -0.6769 -0.6769 4.2557 4.2557 4.4771 4.4771 5.4473 5.4473 5.7928 5.7928 5.8858 5.8858 6.5708 6.5708 7.2553 7.2553 7.4500 7.4500 7.8283 7.8283 8.1824 8.1824 8.3731 8.3731 8.8171 8.8171 9.0270 9.0270 9.2662 9.2662 9.8071 9.8071 12.2822 12.2822 13.5115 13.5115 16.0988 16.0988 k = 0.5000-0.6069-0.7585 ( 2700 PWs) bands (ev): -1.1467 -1.1467 -0.6737 -0.6737 4.2873 4.2873 4.5065 4.5065 5.3999 5.3999 5.8133 5.8133 5.8610 5.8610 6.5478 6.5478 7.2329 7.2329 7.4623 7.4623 7.8020 7.8020 8.1650 8.1650 8.3458 8.3458 8.8779 8.8779 9.0251 9.0251 9.2755 9.2755 9.7367 9.7367 12.2689 12.2689 13.5777 13.5777 16.1736 16.1736 k = 0.5000-0.5954-0.7773 ( 2696 PWs) bands (ev): -1.1344 -1.1344 -0.6710 -0.6710 4.3207 4.3207 4.5378 4.5378 5.3552 5.3552 5.8046 5.8046 5.8616 5.8616 6.5260 6.5260 7.1966 7.1966 7.4805 7.4805 7.7783 7.7783 8.1435 8.1435 8.3252 8.3252 8.9074 8.9074 9.0511 9.0511 9.2849 9.2849 9.6803 9.6803 12.2532 12.2532 13.6400 13.6400 16.1400 16.1400 k = 0.5000-0.5839-0.7962 ( 2702 PWs) bands (ev): -1.1217 -1.1217 -0.6690 -0.6690 4.3557 4.3557 4.5710 4.5710 5.3135 5.3135 5.7718 5.7718 5.8811 5.8811 6.5066 6.5066 7.1502 7.1502 7.4985 7.4985 7.7610 7.7610 8.1197 8.1197 8.3085 8.3085 8.8991 8.8991 9.1109 9.1109 9.2951 9.2951 9.6381 9.6381 12.2352 12.2352 13.6980 13.6980 16.0250 16.0250 k = 0.5000-0.5724-0.8150 ( 2704 PWs) bands (ev): -1.1088 -1.1088 -0.6679 -0.6679 4.3922 4.3922 4.6060 4.6060 5.2753 5.2753 5.7324 5.7324 5.9005 5.9005 6.4907 6.4907 7.0970 7.0970 7.5102 7.5102 7.7544 7.7544 8.0939 8.0939 8.2940 8.2940 8.8744 8.8744 9.1828 9.1828 9.3083 9.3083 9.6086 9.6086 12.2151 12.2151 13.7519 13.7519 15.8769 15.8769 k = 0.5000-0.5609-0.8339 ( 2702 PWs) bands (ev): -1.0956 -1.0956 -0.6677 -0.6677 4.4298 4.4298 4.6428 4.6428 5.2412 5.2412 5.6888 5.6888 5.9157 5.9157 6.4795 6.4795 7.0400 7.0400 7.5116 7.5116 7.7614 7.7614 8.0649 8.0649 8.2814 8.2814 8.8454 8.8454 9.2498 9.2498 9.3320 9.3320 9.5897 9.5897 12.1930 12.1930 13.8016 13.8016 15.7173 15.7173 k = 0.5000-0.5494-0.8527 ( 2700 PWs) bands (ev): -1.0823 -1.0823 -0.6687 -0.6687 4.4684 4.4684 4.6812 4.6812 5.2116 5.2116 5.6415 5.6415 5.9251 5.9251 6.4739 6.4739 6.9817 6.9817 7.5028 7.5028 7.7808 7.7808 8.0313 8.0313 8.2713 8.2713 8.8176 8.8176 9.2918 9.2918 9.3820 9.3820 9.5803 9.5803 12.1689 12.1689 13.8471 13.8471 15.5542 15.5542 k = 0.5000-0.5379-0.8716 ( 2700 PWs) bands (ev): -1.0690 -1.0690 -0.6710 -0.6710 4.5076 4.5076 4.7212 4.7212 5.1869 5.1869 5.5905 5.5905 5.9275 5.9275 6.4743 6.4743 6.9242 6.9242 7.4868 7.4868 7.8077 7.8077 7.9929 7.9929 8.2650 8.2650 8.7940 8.7940 9.3136 9.3136 9.4473 9.4473 9.5831 9.5831 12.1430 12.1430 13.8887 13.8887 15.3911 15.3911 k = 0.5000-0.5264-0.8904 ( 2698 PWs) bands (ev): -1.0557 -1.0557 -0.6747 -0.6747 4.5471 4.5471 4.7626 4.7626 5.1676 5.1676 5.5360 5.5360 5.9230 5.9230 6.4802 6.4802 6.8692 6.8692 7.4666 7.4666 7.8343 7.8343 7.9538 7.9538 8.2633 8.2633 8.7760 8.7760 9.3301 9.3301 9.4959 9.4959 9.6127 9.6127 12.1155 12.1155 13.9263 13.9263 15.2298 15.2298 k = 0.5000-0.5149-0.9092 ( 2698 PWs) bands (ev): -1.0427 -1.0427 -0.6799 -0.6799 4.5863 4.5863 4.8053 4.8053 5.1539 5.1539 5.4783 5.4783 5.9120 5.9120 6.4903 6.4903 6.8178 6.8178 7.4442 7.4442 7.8399 7.8399 7.9334 7.9334 8.2665 8.2665 8.7639 8.7639 9.3457 9.3457 9.5127 9.5127 9.6780 9.6780 12.0864 12.0864 13.9602 13.9602 15.0713 15.0713 k = 0.5000-0.5034-0.9281 ( 2702 PWs) bands (ev): -1.0300 -1.0300 -0.6866 -0.6866 4.6248 4.6248 4.8488 4.8488 5.1461 5.1461 5.4185 5.4185 5.8960 5.8960 6.5025 6.5025 6.7711 6.7711 7.4201 7.4201 7.8065 7.8065 7.9507 7.9507 8.2743 8.2743 8.7576 8.7576 9.3611 9.3611 9.5146 9.5146 9.7600 9.7600 12.0560 12.0560 13.9906 13.9906 14.9164 14.9164 k = 0.5000-0.4919-0.9469 ( 2702 PWs) bands (ev): -1.0177 -1.0177 -0.6951 -0.6951 4.6621 4.6621 4.8930 4.8930 5.1433 5.1433 5.3583 5.3583 5.8762 5.8762 6.5146 6.5146 6.7293 6.7293 7.3941 7.3941 7.7594 7.7594 7.9829 7.9829 8.2864 8.2864 8.7565 8.7565 9.3762 9.3762 9.5119 9.5119 9.8477 9.8477 12.0244 12.0244 14.0178 14.0178 14.7657 14.7657 k = 0.5000-0.4804-0.9658 ( 2708 PWs) bands (ev): -1.0061 -1.0061 -0.7053 -0.7053 4.6975 4.6975 4.9372 4.9372 5.1417 5.1417 5.3031 5.3031 5.8543 5.8543 6.5239 6.5239 6.6929 6.6929 7.3646 7.3646 7.7147 7.7147 8.0173 8.0173 8.3020 8.3020 8.7600 8.7600 9.3906 9.3906 9.5078 9.5078 9.9378 9.9378 11.9919 11.9919 14.0418 14.0418 14.6199 14.6199 k = 0.5000-0.4689-0.9846 ( 2710 PWs) bands (ev): -0.9952 -0.9952 -0.7173 -0.7173 4.7307 4.7307 4.9805 4.9805 5.1297 5.1297 5.2662 5.2662 5.8314 5.8314 6.5282 6.5282 6.6620 6.6620 7.3297 7.3297 7.6796 7.6796 8.0506 8.0506 8.3206 8.3206 8.7679 8.7679 9.4032 9.4032 9.5042 9.5042 10.0289 10.0289 11.9587 11.9587 14.0624 14.0624 14.4799 14.4799 k = 0.5000-0.4574-1.0035 ( 2702 PWs) bands (ev): -0.9852 -0.9852 -0.7311 -0.7311 4.7613 4.7613 5.0192 5.0192 5.0960 5.0960 5.2634 5.2634 5.8087 5.8087 6.5259 6.5259 6.6363 6.6363 7.2875 7.2875 7.6587 7.6587 8.0818 8.0818 8.3411 8.3411 8.7797 8.7797 9.4127 9.4127 9.5031 9.5031 10.1207 10.1207 11.9251 11.9251 14.0783 14.0783 14.3480 14.3480 k = 0.5000-0.4459-1.0223 ( 2698 PWs) bands (ev): -0.9763 -0.9763 -0.7468 -0.7468 4.7887 4.7887 5.0172 5.0172 5.0846 5.0846 5.2875 5.2875 5.7870 5.7870 6.5166 6.5166 6.6148 6.6148 7.2383 7.2383 7.6532 7.6532 8.1104 8.1104 8.3625 8.3625 8.7951 8.7951 9.4177 9.4177 9.5065 9.5065 10.2127 10.2127 11.8914 11.8914 14.0811 14.0811 14.2330 14.2330 k = 0.5000-0.4344-1.0411 ( 2700 PWs) bands (ev): -0.9687 -0.9687 -0.7642 -0.7642 4.8102 4.8102 4.9662 4.9662 5.1189 5.1189 5.3263 5.3263 5.7672 5.7672 6.5012 6.5012 6.5959 6.5959 7.1838 7.1838 7.6621 7.6621 8.1363 8.1363 8.3836 8.3836 8.8137 8.8137 9.4183 9.4183 9.5152 9.5152 10.3046 10.3046 11.8579 11.8579 14.0337 14.0337 14.1730 14.1730 k = 0.8137-0.3424-0.8622 ( 2700 PWs) bands (ev): -0.9687 -0.9687 -0.7642 -0.7642 4.8102 4.8102 4.9662 4.9662 5.1189 5.1189 5.3263 5.3263 5.7672 5.7672 6.5012 6.5012 6.5959 6.5959 7.1838 7.1838 7.6621 7.6621 8.1363 8.1363 8.3836 8.3836 8.8137 8.8137 9.4183 9.4183 9.5152 9.5152 10.3046 10.3046 11.8579 11.8579 14.0337 14.0337 14.1730 14.1730 k = 0.8074-0.3326-0.8431 ( 2692 PWs) bands (ev): -0.9624 -0.9624 -0.7836 -0.7836 4.8140 4.8140 4.9242 4.9242 5.1578 5.1578 5.3749 5.3749 5.7497 5.7497 6.4804 6.4804 6.5785 6.5785 7.1257 7.1257 7.6832 7.6832 8.1600 8.1600 8.4036 8.4036 8.8348 8.8348 9.4166 9.4166 9.5283 9.5283 10.3972 10.3972 11.8246 11.8246 13.9329 13.9329 14.1709 14.1709 k = 0.8011-0.3228-0.8241 ( 2694 PWs) bands (ev): -0.9579 -0.9579 -0.8047 -0.8047 4.7798 4.7798 4.9201 4.9201 5.1954 5.1954 5.4300 5.4300 5.7356 5.7356 6.4547 6.4547 6.5632 6.5632 7.0666 7.0666 7.7136 7.7136 8.1813 8.1813 8.4216 8.4216 8.8573 8.8573 9.4153 9.4153 9.5443 9.5443 10.4892 10.4892 11.7921 11.7921 13.8233 13.8233 14.1838 14.1838 k = 0.7949-0.3131-0.8051 ( 2700 PWs) bands (ev): -0.9553 -0.9553 -0.8273 -0.8273 4.7235 4.7235 4.9403 4.9403 5.2302 5.2302 5.4898 5.4898 5.7258 5.7258 6.4236 6.4236 6.5513 6.5513 7.0081 7.0081 7.7505 7.7505 8.2001 8.2001 8.4376 8.4376 8.8798 8.8798 9.4170 9.4170 9.5622 9.5622 10.5805 10.5805 11.7610 11.7610 13.7167 13.7167 14.2008 14.2008 k = 0.7886-0.3033-0.7860 ( 2702 PWs) bands (ev): -0.9550 -0.9550 -0.8512 -0.8512 4.6628 4.6628 4.9685 4.9685 5.2612 5.2612 5.5523 5.5523 5.7214 5.7214 6.3874 6.3874 6.5439 6.5439 6.9512 6.9512 7.7913 7.7913 8.2158 8.2158 8.4522 8.4522 8.9008 8.9008 9.4239 9.4239 9.5816 9.5816 10.6708 10.6708 11.7316 11.7316 13.6155 13.6155 14.2199 14.2199 k = 0.7823-0.2935-0.7670 ( 2700 PWs) bands (ev): -0.9578 -0.9578 -0.8756 -0.8756 4.6032 4.6032 5.0003 5.0003 5.2874 5.2874 5.6140 5.6140 5.7255 5.7255 6.3469 6.3469 6.5415 6.5415 6.8966 6.8966 7.8335 7.8335 8.2276 8.2276 8.4668 8.4668 8.9189 8.9189 9.4373 9.4373 9.6025 9.6025 10.7599 10.7599 11.7044 11.7044 13.5208 13.5208 14.2408 14.2408 k = 0.7760-0.2837-0.7480 ( 2700 PWs) bands (ev): -0.9645 -0.9645 -0.8997 -0.8997 4.5464 4.5464 5.0343 5.0343 5.3082 5.3082 5.6643 5.6643 5.7476 5.7476 6.3036 6.3036 6.5440 6.5440 6.8453 6.8453 7.8749 7.8749 8.2338 8.2338 8.4835 8.4835 8.9333 8.9333 9.4580 9.4580 9.6247 9.6247 10.8474 10.8474 11.6800 11.6800 13.4330 13.4330 14.2635 14.2635 k = 0.7698-0.2740-0.7289 ( 2700 PWs) bands (ev): -0.9772 -0.9772 -0.9215 -0.9215 4.4935 4.4935 5.0700 5.0700 5.3236 5.3236 5.6912 5.6912 5.7987 5.7987 6.2590 6.2590 6.5505 6.5505 6.7984 6.7984 7.9138 7.9138 8.2331 8.2331 8.5043 8.5043 8.9441 8.9441 9.4857 9.4857 9.6487 9.6487 10.9330 10.9330 11.6590 11.6590 13.3527 13.3527 14.2881 14.2881 k = 0.7635-0.2642-0.7099 ( 2698 PWs) bands (ev): -0.9972 -0.9972 -0.9395 -0.9395 4.4451 4.4451 5.1064 5.1064 5.3341 5.3341 5.7053 5.7053 5.8661 5.8661 6.2147 6.2147 6.5590 6.5590 6.7586 6.7586 7.9486 7.9486 8.2246 8.2246 8.5305 8.5305 8.9518 8.9518 9.5191 9.5191 9.6747 9.6747 11.0162 11.0162 11.6421 11.6421 13.2800 13.2800 14.3147 14.3147 k = 0.7572-0.2544-0.6909 ( 2700 PWs) bands (ev): -1.0236 -1.0236 -0.9548 -0.9548 4.4015 4.4015 5.1429 5.1429 5.3405 5.3405 5.7157 5.7157 5.9378 5.9378 6.1732 6.1732 6.5639 6.5639 6.7314 6.7314 7.9782 7.9782 8.2084 8.2084 8.5623 8.5623 8.9574 8.9574 9.5568 9.5568 9.7031 9.7031 11.0966 11.0966 11.6302 11.6302 13.2154 13.2154 14.3435 14.3435 k = 0.7509-0.2446-0.6718 ( 2700 PWs) bands (ev): -1.0540 -1.0540 -0.9696 -0.9696 4.3632 4.3632 5.1784 5.1784 5.3440 5.3440 5.7241 5.7241 6.0060 6.0060 6.1399 6.1399 6.5574 6.5574 6.7254 6.7254 8.0020 8.0020 8.1856 8.1856 8.5988 8.5988 8.9619 8.9619 9.5973 9.5973 9.7340 9.7340 11.1733 11.1733 11.6244 11.6244 13.1592 13.1592 14.3745 14.3745 k = 0.7447-0.2348-0.6528 ( 2702 PWs) bands (ev): -1.0868 -1.0868 -0.9853 -0.9853 4.3303 4.3303 5.2113 5.2113 5.3456 5.3456 5.7304 5.7304 6.0465 6.0465 6.1381 6.1381 6.5376 6.5376 6.7431 6.7431 8.0194 8.0194 8.1581 8.1581 8.6382 8.6382 8.9663 8.9663 9.6394 9.6394 9.7674 9.7674 11.2457 11.2457 11.6257 11.6257 13.1115 13.1115 14.4078 14.4078 k = 0.7384-0.2251-0.6338 ( 2702 PWs) bands (ev): -1.1212 -1.1212 -1.0026 -1.0026 4.3031 4.3031 5.2399 5.2399 5.3466 5.3466 5.7343 5.7343 6.0372 6.0372 6.1883 6.1883 6.5124 6.5124 6.7783 6.7783 8.0294 8.0294 8.1290 8.1290 8.6786 8.6786 8.9712 8.9712 9.6823 9.6823 9.8028 9.8028 11.3128 11.3128 11.6357 11.6357 13.0727 13.0727 14.4435 14.4435 k = 0.7321-0.2153-0.6147 ( 2702 PWs) bands (ev): -1.1568 -1.1568 -1.0218 -1.0218 4.2815 4.2815 5.2621 5.2621 5.3481 5.3481 5.7359 5.7359 6.0175 6.0175 6.2467 6.2467 6.4924 6.4924 6.8250 6.8250 8.0286 8.0286 8.1038 8.1038 8.7180 8.7180 8.9773 8.9773 9.7255 9.7255 9.8395 9.8395 11.3738 11.3738 11.6553 11.6553 13.0429 13.0429 14.4815 14.4815 k = 0.7258-0.2055-0.5957 ( 2698 PWs) bands (ev): -1.1932 -1.1932 -1.0431 -1.0431 4.2656 4.2656 5.2762 5.2762 5.3503 5.3503 5.7356 5.7356 6.0022 6.0022 6.2872 6.2872 6.4920 6.4920 6.8800 6.8800 8.0123 8.0123 8.0892 8.0892 8.7548 8.7548 8.9851 8.9851 9.7687 9.7687 9.8769 9.8769 11.4287 11.4287 11.6850 11.6850 13.0223 13.0223 14.5219 14.5219 k = 0.7196-0.1957-0.5767 ( 2702 PWs) bands (ev): -1.2302 -1.2302 -1.0664 -1.0664 4.2555 4.2555 5.2824 5.2824 5.3519 5.3519 5.7340 5.7340 5.9941 5.9941 6.2961 6.2961 6.5228 6.5228 6.9416 6.9416 7.9844 7.9844 8.0837 8.0837 8.7874 8.7874 8.9953 8.9953 9.8111 9.8111 9.9148 9.9148 11.4789 11.4789 11.7236 11.7236 13.0111 13.0111 14.5646 14.5646 k = 0.7133-0.1859-0.5576 ( 2710 PWs) bands (ev): -1.2677 -1.2677 -1.0917 -1.0917 4.2510 4.2510 5.2827 5.2827 5.3505 5.3505 5.7313 5.7313 5.9936 5.9936 6.2821 6.2821 6.5752 6.5752 7.0086 7.0086 7.9535 7.9535 8.0814 8.0814 8.8151 8.8151 9.0080 9.0080 9.8511 9.8511 9.9538 9.9538 11.5267 11.5267 11.7690 11.7690 13.0093 13.0093 14.6096 14.6096 k = 0.7070-0.1762-0.5386 ( 2710 PWs) bands (ev): -1.3054 -1.3054 -1.1190 -1.1190 4.2521 4.2521 5.2787 5.2787 5.3450 5.3450 5.7277 5.7277 5.9993 5.9993 6.2604 6.2604 6.6338 6.6338 7.0803 7.0803 7.9244 7.9244 8.0796 8.0796 8.8374 8.8374 9.0232 9.0232 9.8864 9.8864 9.9953 9.9953 11.5747 11.5747 11.8187 11.8187 13.0169 13.0169 14.6569 14.6569 k = 0.7007-0.1664-0.5196 ( 2702 PWs) bands (ev): -1.3432 -1.3432 -1.1480 -1.1480 4.2587 4.2587 5.2709 5.2709 5.3360 5.3360 5.7229 5.7229 6.0080 6.0080 6.2401 6.2401 6.6898 6.6898 7.1562 7.1562 7.9000 7.9000 8.0785 8.0785 8.8549 8.8549 9.0407 9.0407 9.9151 9.9151 10.0403 10.0403 11.6248 11.6248 11.8706 11.8706 13.0336 13.0336 14.7063 14.7063 k = 0.6945-0.1566-0.5005 ( 2702 PWs) bands (ev): -1.3809 -1.3809 -1.1787 -1.1787 4.2704 4.2704 5.2591 5.2591 5.3254 5.3254 5.7167 5.7167 6.0143 6.0143 6.2276 6.2276 6.7387 6.7387 7.2357 7.2357 7.8820 7.8820 8.0787 8.0787 8.8684 8.8684 9.0600 9.0600 9.9366 9.9366 10.0887 10.0887 11.6780 11.6780 11.9234 11.9234 13.0592 13.0592 14.7579 14.7579 k = 0.6882-0.1468-0.4815 ( 2710 PWs) bands (ev): -1.4185 -1.4185 -1.2108 -1.2108 4.2872 4.2872 5.2429 5.2429 5.3153 5.3153 5.7091 5.7091 6.0125 6.0125 6.2279 6.2279 6.7779 6.7779 7.3180 7.3180 7.8713 7.8713 8.0818 8.0818 8.8787 8.8787 9.0804 9.0804 9.9517 9.9517 10.1394 10.1394 11.7347 11.7347 11.9764 11.9764 13.0933 13.0933 14.8116 14.8116 k = 0.6819-0.1370-0.4625 ( 2712 PWs) bands (ev): -1.4558 -1.4558 -1.2442 -1.2442 4.3087 4.3087 5.2228 5.2228 5.3068 5.3068 5.7000 5.7000 6.0005 6.0005 6.2417 6.2417 6.8064 6.8064 7.4016 7.4016 7.8681 7.8681 8.0899 8.0899 8.8869 8.8869 9.1018 9.1018 9.9615 9.9615 10.1910 10.1910 11.7947 11.7947 12.0293 12.0293 13.1354 13.1354 14.8673 14.8673 k = 0.6757-0.1273-0.4434 ( 2710 PWs) bands (ev): -1.4928 -1.4928 -1.2787 -1.2787 4.3347 4.3347 5.1998 5.1998 5.2998 5.2998 5.6896 5.6896 5.9804 5.9804 6.2652 6.2652 6.8246 6.8246 7.4841 7.4841 7.8719 7.8719 8.1051 8.1051 8.8936 8.8936 9.1240 9.1240 9.9672 9.9672 10.2423 10.2423 11.8573 11.8573 12.0821 12.0821 13.1848 13.1848 14.9251 14.9251 k = 0.6694-0.1175-0.4244 ( 2710 PWs) bands (ev): -1.5292 -1.5292 -1.3140 -1.3140 4.3649 4.3649 5.1754 5.1754 5.2941 5.2941 5.6781 5.6781 5.9557 5.9557 6.2929 6.2929 6.8347 6.8347 7.5614 7.5614 7.8833 7.8833 8.1295 8.1295 8.8994 8.8994 9.1471 9.1471 9.9699 9.9699 10.2926 10.2926 11.9216 11.9216 12.1349 12.1349 13.2409 13.2409 14.9849 14.9849 k = 0.6631-0.1077-0.4054 ( 2710 PWs) bands (ev): -1.5651 -1.5651 -1.3501 -1.3501 4.3989 4.3989 5.1504 5.1504 5.2892 5.2892 5.6653 5.6653 5.9291 5.9291 6.3200 6.3200 6.8397 6.8397 7.6267 7.6267 7.9055 7.9055 8.1638 8.1638 8.9049 8.9049 9.1713 9.1713 9.9708 9.9708 10.3414 10.3414 11.9868 11.9868 12.1879 12.1879 13.3030 13.3030 15.0469 15.0469 k = 0.6568-0.0979-0.3863 ( 2710 PWs) bands (ev): -1.6003 -1.6003 -1.3865 -1.3865 4.4364 4.4364 5.1257 5.1257 5.2849 5.2849 5.6514 5.6514 5.9022 5.9022 6.3427 6.3427 6.8435 6.8435 7.6728 7.6728 7.9432 7.9432 8.2076 8.2076 8.9105 8.9105 9.1968 9.1968 9.9709 9.9709 10.3886 10.3886 12.0515 12.0515 12.2412 12.2412 13.3702 13.3702 15.1111 15.1111 k = 0.6506-0.0881-0.3673 ( 2714 PWs) bands (ev): -1.6346 -1.6346 -1.4233 -1.4233 4.4770 4.4770 5.1018 5.1018 5.2811 5.2811 5.6362 5.6362 5.8761 5.8761 6.3579 6.3579 6.8496 6.8496 7.6974 7.6974 7.9967 7.9967 8.2595 8.2595 8.9167 8.9167 9.2237 9.2237 9.9714 9.9714 10.4343 10.4343 12.1149 12.1149 12.2949 12.2949 13.4417 13.4417 15.1777 15.1777 k = 0.6443-0.0784-0.3483 ( 2714 PWs) bands (ev): -1.6682 -1.6682 -1.4600 -1.4600 4.5202 4.5202 5.0790 5.0790 5.2776 5.2776 5.6198 5.6198 5.8512 5.8512 6.3635 6.3635 6.8609 6.8609 7.7059 7.7059 8.0593 8.0593 8.3173 8.3173 8.9243 8.9243 9.2521 9.2521 9.9737 9.9737 10.4790 10.4790 12.1758 12.1758 12.3490 12.3490 13.5166 13.5166 15.2468 15.2468 k = 0.6380-0.0686-0.3292 ( 2716 PWs) bands (ev): -1.7008 -1.7008 -1.4967 -1.4967 4.5655 4.5655 5.0577 5.0577 5.2746 5.2746 5.6020 5.6020 5.8282 5.8282 6.3592 6.3592 6.8787 6.8787 7.7050 7.7050 8.1236 8.1236 8.3788 8.3788 8.9340 8.9340 9.2816 9.2816 9.9789 9.9789 10.5234 10.5234 12.2335 12.2335 12.4033 12.4033 13.5939 13.5939 15.3186 15.3186 k = 0.6317-0.0588-0.3102 ( 2716 PWs) bands (ev): -1.7324 -1.7324 -1.5330 -1.5330 4.6125 4.6125 5.0380 5.0380 5.2721 5.2721 5.5828 5.5828 5.8072 5.8072 6.3458 6.3458 6.9024 6.9024 7.6994 7.6994 8.1846 8.1846 8.4405 8.4405 8.9467 8.9467 9.3120 9.3120 9.9888 9.9888 10.5684 10.5684 12.2875 12.2875 12.4572 12.4572 13.6725 13.6725 15.3932 15.3932 k = 0.6255-0.0490-0.2912 ( 2718 PWs) bands (ev): -1.7629 -1.7629 -1.5688 -1.5688 4.6605 4.6605 5.0200 5.0200 5.2701 5.2701 5.5625 5.5625 5.7882 5.7882 6.3253 6.3253 6.9306 6.9306 7.6920 7.6920 8.2400 8.2400 8.4990 8.4990 8.9634 8.9634 9.3424 9.3424 10.0048 10.0048 10.6153 10.6153 12.3374 12.3374 12.5100 12.5100 13.7511 13.7511 15.4707 15.4707 k = 0.6192-0.0392-0.2721 ( 2718 PWs) bands (ev): -1.7923 -1.7923 -1.6039 -1.6039 4.7088 4.7088 5.0040 5.0040 5.2687 5.2687 5.5410 5.5410 5.7712 5.7712 6.3000 6.3000 6.9613 6.9613 7.6846 7.6846 8.2893 8.2893 8.5502 8.5502 8.9847 8.9847 9.3721 9.3721 10.0289 10.0289 10.6653 10.6653 12.3835 12.3835 12.5611 12.5611 13.8284 13.8284 15.5511 15.5511 k = 0.6129-0.0295-0.2531 ( 2712 PWs) bands (ev): -1.8204 -1.8204 -1.6381 -1.6381 4.7568 4.7568 4.9901 4.9901 5.2683 5.2683 5.5188 5.5188 5.7559 5.7559 6.2718 6.2718 6.9927 6.9927 7.6786 7.6786 8.3326 8.3326 8.5916 8.5916 9.0103 9.0103 9.3999 9.3999 10.0625 10.0625 10.7196 10.7196 12.4257 12.4257 12.6094 12.6094 13.9031 13.9031 15.6341 15.6341 k = 0.6066-0.0197-0.2341 ( 2706 PWs) bands (ev): -1.8474 -1.8474 -1.6713 -1.6713 4.8033 4.8033 4.9782 4.9782 5.2691 5.2691 5.4960 5.4960 5.7423 5.7423 6.2423 6.2423 7.0232 7.0232 7.6751 7.6751 8.3703 8.3703 8.6219 8.6219 9.0385 9.0385 9.4248 9.4248 10.1073 10.1073 10.7795 10.7795 12.4642 12.4642 12.6542 12.6542 13.9738 13.9738 15.7191 15.7191 k = 0.6004-0.0099-0.2150 ( 2706 PWs) bands (ev): -1.8730 -1.8730 -1.7034 -1.7034 4.8474 4.8474 4.9688 4.9688 5.2712 5.2712 5.4732 5.4732 5.7301 5.7301 6.2128 6.2128 7.0515 7.0515 7.6748 7.6748 8.4031 8.4031 8.6419 8.6419 9.0668 9.0668 9.4457 9.4457 10.1640 10.1640 10.8459 10.8459 12.4994 12.4994 12.6950 12.6950 14.0391 14.0391 15.8050 15.8050 k = 0.5941-0.0001-0.1960 ( 2710 PWs) bands (ev): -1.8973 -1.8973 -1.7342 -1.7342 4.8873 4.8873 4.9625 4.9625 5.2749 5.2749 5.4506 5.4506 5.7192 5.7192 6.1843 6.1843 7.0766 7.0766 7.6785 7.6785 8.4316 8.4316 8.6530 8.6530 9.0927 9.0927 9.4619 9.4619 10.2328 10.2328 10.9194 10.9194 12.5312 12.5312 12.7312 12.7312 14.0978 14.0978 15.8889 15.8889 k = 0.5878 0.0097-0.1770 ( 2714 PWs) bands (ev): -1.9202 -1.9202 -1.7636 -1.7636 4.9193 4.9193 4.9618 4.9618 5.2800 5.2800 5.4291 5.4291 5.7098 5.7098 6.1574 6.1574 7.0980 7.0980 7.6864 7.6864 8.4565 8.4565 8.6570 8.6570 9.1144 9.1144 9.4728 9.4728 10.3130 10.3130 11.0001 11.0001 12.5599 12.5599 12.7626 12.7626 14.1492 14.1492 15.9649 15.9649 k = 0.5816 0.0194-0.1579 ( 2708 PWs) bands (ev): -1.9416 -1.9416 -1.7915 -1.7915 4.9352 4.9352 4.9742 4.9742 5.2855 5.2855 5.4098 5.4098 5.7019 5.7019 6.1326 6.1326 7.1154 7.1154 7.6986 7.6986 8.4783 8.4783 8.6555 8.6555 9.1315 9.1315 9.4782 9.4782 10.4029 10.4029 11.0879 11.0879 12.5857 12.5857 12.7888 12.7888 14.1928 14.1928 16.0199 16.0199 k = 0.5753 0.0292-0.1389 ( 2706 PWs) bands (ev): -1.9616 -1.9616 -1.8177 -1.8177 4.9388 4.9388 4.9952 4.9952 5.2891 5.2891 5.3948 5.3948 5.6961 5.6961 6.1101 6.1101 7.1289 7.1289 7.7148 7.7148 8.4974 8.4974 8.6494 8.6494 9.1441 9.1441 9.4782 9.4782 10.5006 10.5006 11.1824 11.1824 12.6086 12.6086 12.8096 12.8096 14.2283 14.2283 16.0367 16.0367 k = 0.5690 0.0390-0.1199 ( 2704 PWs) bands (ev): -1.9801 -1.9801 -1.8422 -1.8422 4.9406 4.9406 5.0146 5.0146 5.2872 5.2872 5.3869 5.3869 5.6930 5.6930 6.0900 6.0900 7.1390 7.1390 7.7347 7.7347 8.5142 8.5142 8.6397 8.6397 9.1532 9.1532 9.4733 9.4733 10.6037 10.6037 11.2827 11.2827 12.6288 12.6288 12.8250 12.8250 14.2562 14.2562 16.0141 16.0141 k = 0.5627 0.0488-0.1008 ( 2706 PWs) bands (ev): -1.9970 -1.9970 -1.8648 -1.8648 4.9432 4.9432 5.0298 5.0298 5.2775 5.2775 5.3872 5.3872 5.6931 5.6931 6.0723 6.0723 7.1462 7.1462 7.7574 7.7574 8.5289 8.5289 8.6270 8.6270 9.1598 9.1598 9.4639 9.4639 10.7098 10.7098 11.3878 11.3878 12.6463 12.6463 12.8346 12.8346 14.2770 14.2770 15.9618 15.9618 k = 0.5565 0.0586-0.0818 ( 2708 PWs) bands (ev): -2.0124 -2.0124 -1.8856 -1.8856 4.9474 4.9474 5.0411 5.0411 5.2615 5.2615 5.3925 5.3925 5.6970 5.6970 6.0567 6.0567 7.1510 7.1510 7.7823 7.7823 8.5414 8.5414 8.6122 8.6122 9.1649 9.1649 9.4509 9.4509 10.8165 10.8165 11.4967 11.4967 12.6613 12.6613 12.8384 12.8384 14.2917 14.2917 15.8870 15.8870 k = 0.5502 0.0683-0.0628 ( 2702 PWs) bands (ev): -2.0263 -2.0263 -1.9044 -1.9044 4.9531 4.9531 5.0492 5.0492 5.2420 5.2420 5.3990 5.3990 5.7050 5.7050 6.0430 6.0430 7.1541 7.1541 7.8085 7.8085 8.5507 8.5507 8.5970 8.5970 9.1693 9.1693 9.4350 9.4350 10.9214 10.9214 11.6082 11.6082 12.6736 12.6736 12.8360 12.8360 14.3013 14.3013 15.7952 15.7952 k = 0.5439 0.0781-0.0438 ( 2692 PWs) bands (ev): -2.0385 -2.0385 -1.9211 -1.9211 4.9605 4.9605 5.0548 5.0548 5.2208 5.2208 5.4045 5.4045 5.7165 5.7165 6.0309 6.0309 7.1560 7.1560 7.8353 7.8353 8.5526 8.5526 8.5862 8.5862 9.1739 9.1739 9.4170 9.4170 11.0222 11.0222 11.7208 11.7208 12.6833 12.6833 12.8274 12.8274 14.3067 14.3067 15.6939 15.6939 k = 0.5376 0.0879-0.0247 ( 2692 PWs) bands (ev): -2.0492 -2.0492 -1.9357 -1.9357 4.9695 4.9695 5.0587 5.0587 5.1988 5.1988 5.4080 5.4080 5.7307 5.7307 6.0202 6.0202 7.1571 7.1571 7.8618 7.8618 8.5416 8.5416 8.5859 8.5859 9.1792 9.1792 9.3977 9.3977 11.1164 11.1164 11.8331 11.8331 12.6900 12.6900 12.8126 12.8126 14.3092 14.3092 15.5914 15.5914 k = 0.5314 0.0977-0.0057 ( 2686 PWs) bands (ev): -2.0582 -2.0582 -1.9481 -1.9481 4.9800 4.9800 5.0614 5.0614 5.1769 5.1769 5.4098 5.4098 5.7463 5.7463 6.0107 6.0107 7.1577 7.1577 7.8872 7.8872 8.5240 8.5240 8.5908 8.5908 9.1855 9.1855 9.3778 9.3778 11.2016 11.2016 11.9435 11.9435 12.6928 12.6928 12.7923 12.7923 14.3097 14.3097 15.4946 15.4946 k = 0.5251 0.1075 0.0133 ( 2686 PWs) bands (ev): -2.0656 -2.0656 -1.9584 -1.9584 4.9915 4.9915 5.0634 5.0634 5.1553 5.1553 5.4102 5.4102 5.7618 5.7618 6.0024 6.0024 7.1580 7.1580 7.9105 7.9105 8.5055 8.5055 8.5961 8.5961 9.1929 9.1929 9.3582 9.3582 11.2754 11.2754 12.0500 12.0500 12.6887 12.6887 12.7695 12.7695 14.3090 14.3090 15.4085 15.4085 k = 0.5188 0.1172 0.0324 ( 2688 PWs) bands (ev): -2.0713 -2.0713 -1.9664 -1.9664 5.0038 5.0038 5.0652 5.0652 5.1346 5.1346 5.4098 5.4098 5.7758 5.7758 5.9954 5.9954 7.1581 7.1581 7.9305 7.9305 8.4887 8.4887 8.6007 8.6007 9.2011 9.2011 9.3398 9.3398 11.3357 11.3357 12.1497 12.1497 12.6718 12.6718 12.7509 12.7509 14.3079 14.3079 15.3371 15.3371 k = 0.5125 0.1270 0.0514 ( 2694 PWs) bands (ev): -2.0754 -2.0754 -1.9721 -1.9721 5.0158 5.0158 5.0674 5.0674 5.1154 5.1154 5.4092 5.4092 5.7870 5.7870 5.9899 5.9899 7.1582 7.1582 7.9460 7.9460 8.4751 8.4751 8.6041 8.6041 9.2094 9.2094 9.3239 9.3239 11.3804 11.3804 12.2383 12.2383 12.6400 12.6400 12.7414 12.7414 14.3068 14.3068 15.2835 15.2835 k = 0.5063 0.1368 0.0704 ( 2690 PWs) bands (ev): -2.0779 -2.0779 -1.9756 -1.9756 5.0255 5.0255 5.0709 5.0709 5.0992 5.0992 5.4087 5.4087 5.7943 5.7943 5.9864 5.9864 7.1582 7.1582 7.9560 7.9560 8.4663 8.4663 8.6062 8.6062 9.2161 9.2161 9.3125 9.3125 11.4079 11.4079 12.3066 12.3066 12.6041 12.6041 12.7380 12.7380 14.3061 14.3061 15.2503 15.2503 k = 0.5000 0.1466 0.0895 ( 2690 PWs) bands (ev): -2.0787 -2.0787 -1.9767 -1.9767 5.0294 5.0294 5.0743 5.0743 5.0909 5.0909 5.4085 5.4085 5.7968 5.7968 5.9851 5.9851 7.1582 7.1582 7.9594 7.9594 8.4632 8.4632 8.6069 8.6069 9.2188 9.2188 9.3082 9.3082 11.4172 11.4172 12.3348 12.3348 12.5865 12.5865 12.7371 12.7371 14.3059 14.3059 15.2390 15.2390 k = 0.5000 0.1466 0.0895 ( 2690 PWs) bands (ev): -2.0787 -2.0787 -1.9767 -1.9767 5.0294 5.0294 5.0743 5.0743 5.0909 5.0909 5.4085 5.4085 5.7968 5.7968 5.9851 5.9851 7.1582 7.1582 7.9594 7.9594 8.4632 8.4632 8.6069 8.6069 9.2188 9.2188 9.3082 9.3082 11.4172 11.4172 12.3348 12.3348 12.5865 12.5865 12.7371 12.7371 14.3059 14.3059 15.2390 15.2390 k = 0.4792 0.1405 0.0858 ( 2690 PWs) bands (ev): -2.0969 -2.0969 -1.9574 -1.9574 5.0293 5.0293 5.0657 5.0657 5.0908 5.0908 5.4087 5.4087 5.7981 5.7981 5.9876 5.9876 7.1600 7.1600 7.9593 7.9593 8.4625 8.4625 8.6070 8.6070 9.2251 9.2251 9.3085 9.3085 11.4144 11.4144 12.3261 12.3261 12.5907 12.5907 12.7468 12.7468 14.2978 14.2978 15.2286 15.2286 k = 0.4583 0.1344 0.0820 ( 2690 PWs) bands (ev): -2.1334 -2.1334 -1.9177 -1.9177 5.0289 5.0289 5.0408 5.0408 5.0905 5.0905 5.4093 5.4093 5.8018 5.8018 5.9948 5.9948 7.1652 7.1652 7.9590 7.9590 8.4602 8.4602 8.6072 8.6072 9.2435 9.2435 9.3097 9.3097 11.4063 11.4063 12.3024 12.3024 12.6031 12.6031 12.7738 12.7738 14.2740 14.2740 15.2047 15.2047 k = 0.4375 0.1283 0.0783 ( 2684 PWs) bands (ev): -2.1740 -2.1740 -1.8719 -1.8719 5.0014 5.0014 5.0284 5.0284 5.0900 5.0900 5.4102 5.4102 5.8069 5.8069 6.0060 6.0060 7.1735 7.1735 7.9586 7.9586 8.4567 8.4567 8.6075 8.6075 9.2710 9.2710 9.3145 9.3145 11.3933 11.3933 12.2683 12.2683 12.6231 12.6231 12.8132 12.8132 14.2354 14.2354 15.1784 15.1784 k = 0.4167 0.1222 0.0746 ( 2696 PWs) bands (ev): -2.2149 -2.2149 -1.8236 -1.8236 4.9499 4.9499 5.0277 5.0277 5.0892 5.0892 5.4115 5.4115 5.8128 5.8128 6.0204 6.0204 7.1844 7.1844 7.9580 7.9580 8.4522 8.4522 8.6078 8.6078 9.2927 9.2927 9.3373 9.3373 11.3761 11.3761 12.2281 12.2281 12.6500 12.6500 12.8606 12.8606 14.1834 14.1834 15.1556 15.1556 k = 0.3958 0.1160 0.0708 ( 2696 PWs) bands (ev): -2.2551 -2.2551 -1.7741 -1.7741 4.8890 4.8890 5.0268 5.0268 5.0883 5.0883 5.4131 5.4131 5.8187 5.8187 6.0369 6.0369 7.1974 7.1974 7.9572 7.9572 8.4470 8.4470 8.6083 8.6083 9.2984 9.2984 9.3877 9.3877 11.3555 11.3555 12.1849 12.1849 12.6828 12.6828 12.9131 12.9131 14.1200 14.1200 15.1384 15.1384 k = 0.3750 0.1099 0.0671 ( 2708 PWs) bands (ev): -2.2941 -2.2941 -1.7240 -1.7240 4.8209 4.8209 5.0257 5.0257 5.0872 5.0872 5.4150 5.4150 5.8244 5.8244 6.0543 6.0543 7.2119 7.2119 7.9564 7.9564 8.4413 8.4413 8.6088 8.6088 9.2996 9.2996 9.4535 9.4535 11.3324 11.3324 12.1405 12.1405 12.7204 12.7204 12.9686 12.9686 14.0470 14.0470 15.1270 15.1270 k = 0.3542 0.1038 0.0634 ( 2708 PWs) bands (ev): -2.3315 -2.3315 -1.6738 -1.6738 4.7477 4.7477 5.0245 5.0245 5.0859 5.0859 5.4171 5.4171 5.8298 5.8298 6.0718 6.0718 7.2272 7.2272 7.9554 7.9554 8.4353 8.4353 8.6094 8.6094 9.2996 9.2996 9.5307 9.5307 11.3075 11.3075 12.0960 12.0960 12.7617 12.7617 13.0257 13.0257 13.9663 13.9663 15.1211 15.1211 k = 0.3333 0.0977 0.0597 ( 2723 PWs) bands (ev): -2.3674 -2.3674 -1.6237 -1.6237 4.6712 4.6712 5.0232 5.0232 5.0845 5.0845 5.4195 5.4195 5.8350 5.8350 6.0889 6.0889 7.2427 7.2427 7.9544 7.9544 8.4293 8.4293 8.6100 8.6100 9.2992 9.2992 9.6178 9.6178 11.2818 11.2818 12.0524 12.0524 12.8054 12.8054 13.0836 13.0836 13.8798 13.8798 15.1198 15.1198 k = 0.3125 0.0916 0.0559 ( 2717 PWs) bands (ev): -2.4014 -2.4014 -1.5740 -1.5740 4.5930 4.5930 5.0218 5.0218 5.0830 5.0830 5.4220 5.4220 5.8399 5.8399 6.1052 6.1052 7.2581 7.2581 7.9533 7.9533 8.4233 8.4233 8.6106 8.6106 9.2985 9.2985 9.7136 9.7136 11.2559 11.2559 12.0102 12.0102 12.8501 12.8501 13.1416 13.1416 13.7891 13.7891 15.1227 15.1227 k = 0.2917 0.0855 0.0522 ( 2723 PWs) bands (ev): -2.4336 -2.4336 -1.5251 -1.5251 4.5142 4.5142 5.0203 5.0203 5.0815 5.0815 5.4246 5.4246 5.8445 5.8445 6.1203 6.1203 7.2729 7.2729 7.9522 7.9522 8.4174 8.4174 8.6112 8.6112 9.2976 9.2976 9.8172 9.8172 11.2305 11.2305 11.9696 11.9696 12.8941 12.8941 13.1989 13.1989 13.6959 13.6959 15.1289 15.1289 k = 0.2708 0.0794 0.0485 ( 2720 PWs) bands (ev): -2.4638 -2.4638 -1.4774 -1.4774 4.4361 4.4361 5.0188 5.0188 5.0799 5.0799 5.4273 5.4273 5.8490 5.8490 6.1343 6.1343 7.2868 7.2868 7.9511 7.9511 8.4117 8.4117 8.6117 8.6117 9.2966 9.2966 9.9276 9.9276 11.2061 11.2061 11.9311 11.9311 12.9352 12.9352 13.2551 13.2551 13.6024 13.6024 15.1381 15.1381 k = 0.2500 0.0733 0.0447 ( 2726 PWs) bands (ev): -2.4920 -2.4920 -1.4310 -1.4310 4.3597 4.3597 5.0173 5.0173 5.0783 5.0783 5.4300 5.4300 5.8532 5.8532 6.1471 6.1471 7.2996 7.2996 7.9501 7.9501 8.4062 8.4062 8.6122 8.6122 9.2955 9.2955 10.0436 10.0436 11.1834 11.1834 11.8948 11.8948 12.9694 12.9694 13.3097 13.3097 13.5124 13.5124 15.1498 15.1498 k = 0.2292 0.0672 0.0410 ( 2744 PWs) bands (ev): -2.5181 -2.5181 -1.3865 -1.3865 4.2859 4.2859 5.0159 5.0159 5.0767 5.0767 5.4327 5.4327 5.8572 5.8572 6.1587 6.1587 7.3113 7.3113 7.9491 7.9491 8.4009 8.4009 8.6126 8.6126 9.2943 9.2943 10.1640 10.1640 11.1630 11.1630 11.8609 11.8609 12.9899 12.9899 13.3622 13.3622 13.4323 13.4323 15.1634 15.1634 k = 0.2083 0.0611 0.0373 ( 2744 PWs) bands (ev): -2.5421 -2.5421 -1.3442 -1.3442 4.2155 4.2155 5.0144 5.0144 5.0752 5.0752 5.4353 5.4353 5.8609 5.8609 6.1691 6.1691 7.3218 7.3218 7.9481 7.9481 8.3960 8.3960 8.6130 8.6130 9.2931 9.2931 10.2873 10.2873 11.1458 11.1458 11.8296 11.8296 12.9851 12.9851 13.3733 13.3733 13.4121 13.4121 15.1786 15.1786 k = 0.1875 0.0550 0.0336 ( 2756 PWs) bands (ev): -2.5639 -2.5639 -1.3043 -1.3043 4.1494 4.1494 5.0131 5.0131 5.0737 5.0737 5.4379 5.4379 5.8645 5.8645 6.1784 6.1784 7.3311 7.3311 7.9472 7.9472 8.3914 8.3914 8.6133 8.6133 9.2919 9.2919 10.4116 10.4116 11.1328 11.1328 11.8010 11.8010 12.9445 12.9445 13.3457 13.3457 13.4590 13.4590 15.1949 15.1949 k = 0.1667 0.0489 0.0298 ( 2755 PWs) bands (ev): -2.5835 -2.5835 -1.2674 -1.2674 4.0881 4.0881 5.0118 5.0118 5.0723 5.0723 5.4402 5.4402 5.8677 5.8677 6.1867 6.1867 7.3393 7.3393 7.9464 7.9464 8.3871 8.3871 8.6135 8.6135 9.2908 9.2908 10.5341 10.5341 11.1262 11.1262 11.7751 11.7751 12.8705 12.8705 13.3466 13.3466 13.5025 13.5025 15.2118 15.2118 k = 0.1458 0.0428 0.0261 ( 2755 PWs) bands (ev): -2.6009 -2.6009 -1.2337 -1.2337 4.0324 4.0324 5.0107 5.0107 5.0710 5.0710 5.4424 5.4424 5.8706 5.8706 6.1940 6.1940 7.3463 7.3463 7.9457 7.9457 8.3833 8.3833 8.6137 8.6137 9.2897 9.2897 10.6503 10.6503 11.1295 11.1295 11.7522 11.7522 12.7752 12.7752 13.3637 13.3637 13.5421 13.5421 15.2289 15.2289 k = 0.1250 0.0366 0.0224 ( 2755 PWs) bands (ev): -2.6160 -2.6160 -1.2037 -1.2037 3.9829 3.9829 5.0096 5.0096 5.0699 5.0699 5.4444 5.4444 5.8732 5.8732 6.2002 6.2002 7.3522 7.3522 7.9451 7.9451 8.3798 8.3798 8.6138 8.6138 9.2886 9.2886 10.7523 10.7523 11.1494 11.1494 11.7322 11.7322 12.6682 12.6682 13.3873 13.3873 13.5774 13.5774 15.2456 15.2456 k = 0.1042 0.0305 0.0186 ( 2749 PWs) bands (ev): -2.6288 -2.6288 -1.1776 -1.1776 3.9400 3.9400 5.0087 5.0087 5.0689 5.0689 5.4461 5.4461 5.8754 5.8754 6.2055 6.2055 7.3571 7.3571 7.9446 7.9446 8.3769 8.3769 8.6138 8.6138 9.2877 9.2877 10.8298 10.8298 11.1949 11.1949 11.7152 11.7152 12.5555 12.5555 13.4119 13.4119 13.6080 13.6080 15.2613 15.2613 k = 0.0833 0.0244 0.0149 ( 2761 PWs) bands (ev): -2.6394 -2.6394 -1.1558 -1.1558 3.9042 3.9042 5.0080 5.0080 5.0681 5.0681 5.4475 5.4475 5.8772 5.8772 6.2098 6.2098 7.3610 7.3610 7.9442 7.9442 8.3744 8.3744 8.6139 8.6139 9.2869 9.2869 10.8775 10.8775 11.2691 11.2691 11.7012 11.7012 12.4409 12.4409 13.4345 13.4345 13.6336 13.6336 15.2753 15.2753 k = 0.0625 0.0183 0.0112 ( 2743 PWs) bands (ev): -2.6476 -2.6476 -1.1385 -1.1385 3.8760 3.8760 5.0074 5.0074 5.0674 5.0674 5.4487 5.4487 5.8787 5.8787 6.2131 6.2131 7.3640 7.3640 7.9439 7.9439 8.3724 8.3724 8.6139 8.6139 9.2863 9.2863 10.9023 10.9023 11.3617 11.3617 11.6903 11.6903 12.3288 12.3288 13.4535 13.4535 13.6539 13.6539 15.2871 15.2871 k = 0.0417 0.0122 0.0075 ( 2746 PWs) bands (ev): -2.6534 -2.6534 -1.1260 -1.1260 3.8556 3.8556 5.0069 5.0069 5.0669 5.0669 5.4495 5.4495 5.8797 5.8797 6.2155 6.2155 7.3661 7.3661 7.9436 7.9436 8.3710 8.3710 8.6139 8.6139 9.2858 9.2858 10.9140 10.9140 11.4563 11.4563 11.6825 11.6825 12.2262 12.2262 13.4678 13.4678 13.6685 13.6685 15.2960 15.2960 k = 0.0208 0.0061 0.0037 ( 2740 PWs) bands (ev): -2.6569 -2.6569 -1.1185 -1.1185 3.8432 3.8432 5.0067 5.0067 5.0666 5.0666 5.4500 5.4500 5.8804 5.8804 6.2169 6.2169 7.3674 7.3674 7.9435 7.9435 8.3701 8.3701 8.6139 8.6139 9.2855 9.2855 10.9191 10.9191 11.5324 11.5324 11.6778 11.6778 12.1471 12.1471 13.4766 13.4766 13.6774 13.6774 15.3015 15.3015 k = 0.0000 0.0000 0.0000 ( 2749 PWs) bands (ev): -2.6581 -2.6581 -1.1159 -1.1159 3.8391 3.8391 5.0066 5.0066 5.0665 5.0665 5.4501 5.4501 5.8806 5.8806 6.2174 6.2174 7.3678 7.3678 7.9435 7.9435 8.3698 8.3698 8.6139 8.6139 9.2854 9.2854 10.9206 10.9206 11.5634 11.5634 11.6762 11.6762 12.1155 12.1155 13.4795 13.4795 13.6804 13.6804 15.3034 15.3034 k = 0.0000 0.0000 0.0000 ( 2749 PWs) bands (ev): -2.6581 -2.6581 -1.1159 -1.1159 3.8391 3.8391 5.0066 5.0066 5.0665 5.0665 5.4501 5.4501 5.8806 5.8806 6.2174 6.2174 7.3678 7.3678 7.9435 7.9435 8.3698 8.3698 8.6139 8.6139 9.2854 9.2854 10.9206 10.9206 11.5634 11.5634 11.6762 11.6762 12.1155 12.1155 13.4795 13.4795 13.6804 13.6804 15.3034 15.3034 k = 0.0062-0.0097-0.0189 ( 2751 PWs) bands (ev): -2.6569 -2.6569 -1.1154 -1.1154 3.8403 3.8403 5.0071 5.0071 5.0668 5.0668 5.4504 5.4504 5.8810 5.8810 6.2169 6.2169 7.3658 7.3658 7.9374 7.9374 8.3729 8.3729 8.6137 8.6137 9.2862 9.2862 10.9117 10.9117 11.5274 11.5274 11.7168 11.7168 12.1189 12.1189 13.4728 13.4728 13.6718 13.6718 15.3094 15.3094 k = 0.0125-0.0195-0.0379 ( 2747 PWs) bands (ev): -2.6534 -2.6534 -1.1139 -1.1139 3.8438 3.8438 5.0087 5.0087 5.0678 5.0678 5.4511 5.4511 5.8821 5.8821 6.2156 6.2156 7.3600 7.3600 7.9198 7.9198 8.3815 8.3815 8.6133 8.6133 9.2885 9.2885 10.8849 10.8849 11.4702 11.4702 11.7880 11.7880 12.1294 12.1294 13.4521 13.4521 13.6472 13.6472 15.3274 15.3274 k = 0.0187-0.0292-0.0568 ( 2747 PWs) bands (ev): -2.6474 -2.6474 -1.1115 -1.1115 3.8496 3.8496 5.0114 5.0114 5.0693 5.0693 5.4521 5.4521 5.8841 5.8841 6.2134 6.2134 7.3504 7.3504 7.8924 7.8924 8.3941 8.3941 8.6124 8.6124 9.2921 9.2921 10.8395 10.8395 11.4184 11.4184 11.8632 11.8632 12.1471 12.1471 13.4165 13.4165 13.6090 13.6090 15.3572 15.3572 k = 0.0250-0.0389-0.0757 ( 2747 PWs) bands (ev): -2.6392 -2.6392 -1.1080 -1.1080 3.8578 3.8578 5.0150 5.0150 5.0715 5.0715 5.4532 5.4532 5.8871 5.8871 6.2104 6.2104 7.3374 7.3374 7.8572 7.8572 8.4091 8.4091 8.6111 8.6111 9.2967 9.2967 10.7765 10.7765 11.3766 11.3766 11.9367 11.9367 12.1724 12.1724 13.3645 13.3645 13.5607 13.5607 15.3985 15.3985 k = 0.0312-0.0486-0.0946 ( 2735 PWs) bands (ev): -2.6286 -2.6286 -1.1036 -1.1036 3.8682 3.8682 5.0193 5.0193 5.0745 5.0745 5.4541 5.4541 5.8913 5.8913 6.2067 6.2067 7.3214 7.3214 7.8162 7.8162 8.4249 8.4249 8.6094 8.6094 9.3017 9.3017 10.6982 10.6982 11.3437 11.3437 12.0067 12.0067 12.2050 12.2050 13.2957 13.2957 13.5060 13.5060 15.4508 15.4508 k = 0.0374-0.0584-0.1136 ( 2741 PWs) bands (ev): -2.6156 -2.6156 -1.0982 -1.0982 3.8809 3.8809 5.0243 5.0243 5.0783 5.0783 5.4544 5.4544 5.8969 5.8969 6.2025 6.2025 7.3028 7.3028 7.7707 7.7707 8.4406 8.4406 8.6071 8.6071 9.3067 9.3067 10.6084 10.6084 11.3170 11.3170 12.0723 12.0723 12.2442 12.2442 13.2106 13.2106 13.4472 13.4472 15.5136 15.5136 k = 0.0437-0.0681-0.1325 ( 2741 PWs) bands (ev): -2.6004 -2.6004 -1.0919 -1.0919 3.8957 3.8957 5.0296 5.0296 5.0831 5.0831 5.4537 5.4537 5.9042 5.9042 6.1979 6.1979 7.2822 7.2822 7.7221 7.7221 8.4552 8.4552 8.6043 8.6043 9.3113 9.3113 10.5104 10.5104 11.2931 11.2931 12.1332 12.1332 12.2892 12.2892 13.1118 13.1118 13.3855 13.3855 15.5860 15.5860 k = 0.0499-0.0778-0.1514 ( 2739 PWs) bands (ev): -2.5830 -2.5830 -1.0846 -1.0846 3.9126 3.9126 5.0346 5.0346 5.0891 5.0891 5.4516 5.4516 5.9136 5.9136 6.1930 6.1930 7.2603 7.2603 7.6712 7.6712 8.4684 8.4684 8.6010 8.6010 9.3150 9.3150 10.4073 10.4073 11.2694 11.2694 12.1875 12.1875 12.3401 12.3401 13.0019 13.0019 13.3220 13.3220 15.6671 15.6671 k = 0.0562-0.0875-0.1704 ( 2739 PWs) bands (ev): -2.5633 -2.5633 -1.0765 -1.0765 3.9315 3.9315 5.0389 5.0389 5.0967 5.0967 5.4478 5.4478 5.9253 5.9253 6.1880 6.1880 7.2375 7.2375 7.6186 7.6186 8.4796 8.4796 8.5972 8.5972 9.3173 9.3173 10.3012 10.3012 11.2439 11.2439 12.2308 12.2308 12.3987 12.3987 12.8839 12.8839 13.2586 13.2586 15.7557 15.7557 k = 0.0624-0.0973-0.1893 ( 2733 PWs) bands (ev): -2.5414 -2.5414 -1.0674 -1.0674 3.9523 3.9523 5.0417 5.0417 5.1061 5.1061 5.4423 5.4423 5.9397 5.9397 6.1831 6.1831 7.2145 7.2145 7.5651 7.5651 8.4884 8.4884 8.5931 8.5931 9.3180 9.3180 10.1939 10.1939 11.2154 11.2154 12.2571 12.2571 12.4668 12.4668 12.7606 12.7606 13.1983 13.1983 15.8504 15.8504 k = 0.0686-0.1070-0.2082 ( 2733 PWs) bands (ev): -2.5174 -2.5174 -1.0576 -1.0576 3.9750 3.9750 5.0423 5.0423 5.1175 5.1175 5.4353 5.4353 5.9571 5.9571 6.1782 6.1782 7.1916 7.1916 7.5112 7.5112 8.4943 8.4943 8.5891 8.5891 9.3167 9.3167 10.0867 10.0867 11.1828 11.1828 12.2616 12.2616 12.5385 12.5385 12.6404 12.6404 13.1450 13.1450 15.9488 15.9488 k = 0.0749-0.1167-0.2272 ( 2729 PWs) bands (ev): -2.4913 -2.4913 -1.0469 -1.0469 3.9993 3.9993 5.0402 5.0402 5.1307 5.1307 5.4272 5.4272 5.9774 5.9774 6.1734 6.1734 7.1690 7.1690 7.4577 7.4577 8.4967 8.4967 8.5854 8.5854 9.3133 9.3133 9.9806 9.9806 11.1457 11.1457 12.2412 12.2412 12.4899 12.4899 12.6475 12.6475 13.1034 13.1034 16.0466 16.0466 k = 0.0811-0.1264-0.2461 ( 2725 PWs) bands (ev): -2.4632 -2.4632 -1.0354 -1.0354 4.0252 4.0252 5.0344 5.0344 5.1458 5.1458 5.4188 5.4188 6.0007 6.0007 6.1688 6.1688 7.1467 7.1467 7.4055 7.4055 8.4951 8.4951 8.5825 8.5825 9.3074 9.3074 9.8767 9.8767 11.1038 11.1038 12.1935 12.1935 12.3644 12.3644 12.7382 12.7382 13.0774 13.0774 16.1315 16.1315 k = 0.0874-0.1362-0.2650 ( 2727 PWs) bands (ev): -2.4331 -2.4331 -1.0232 -1.0232 4.0524 4.0524 5.0244 5.0244 5.1625 5.1625 5.4113 5.4113 6.0266 6.0266 6.1645 6.1645 7.1243 7.1243 7.3559 7.3559 8.4891 8.4891 8.5803 8.5803 9.2987 9.2987 9.7760 9.7760 11.0567 11.0567 12.1168 12.1168 12.2401 12.2401 12.8325 12.8325 13.0718 13.0718 16.1768 16.1768 k = 0.0936-0.1459-0.2839 ( 2729 PWs) bands (ev): -2.4011 -2.4011 -1.0102 -1.0102 4.0809 4.0809 5.0094 5.0094 5.1807 5.1807 5.4057 5.4057 6.0541 6.0541 6.1611 6.1611 7.1008 7.1008 7.3106 7.3106 8.4790 8.4790 8.5785 8.5785 9.2869 9.2869 9.6795 9.6795 11.0042 11.0042 12.0126 12.0126 12.1227 12.1227 12.9151 12.9151 13.0960 13.0960 16.1879 16.1879 k = 0.0998-0.1556-0.3029 ( 2727 PWs) bands (ev): -2.3673 -2.3673 -0.9966 -0.9966 4.1105 4.1105 4.9889 4.9889 5.2002 5.2002 5.4031 5.4031 6.0806 6.0806 6.1608 6.1608 7.0748 7.0748 7.2717 7.2717 8.4650 8.4650 8.5763 8.5763 9.2709 9.2709 9.5887 9.5887 10.9461 10.9461 11.8893 11.8893 12.0092 12.0092 12.9678 12.9678 13.1642 13.1642 16.1896 16.1896 k = 0.1061-0.1654-0.3218 ( 2727 PWs) bands (ev): -2.3317 -2.3317 -0.9825 -0.9825 4.1409 4.1409 4.9628 4.9628 5.2209 5.2209 5.4043 5.4043 6.0994 6.0994 6.1697 6.1697 7.0452 7.0452 7.2412 7.2412 8.4475 8.4475 8.5731 8.5731 9.2494 9.2494 9.5058 9.5058 10.8822 10.8822 11.7563 11.7563 11.8949 11.8949 12.9962 12.9962 13.2669 13.2669 16.1904 16.1904 k = 0.1123-0.1751-0.3407 ( 2729 PWs) bands (ev): -2.2945 -2.2945 -0.9677 -0.9677 4.1721 4.1721 4.9315 4.9315 5.2426 5.2426 5.4094 5.4094 6.1033 6.1033 6.1942 6.1942 7.0120 7.0120 7.2200 7.2200 8.4267 8.4267 8.5681 8.5681 9.2198 9.2198 9.4339 9.4339 10.8122 10.8122 11.6189 11.6189 11.7793 11.7793 13.0155 13.0155 13.3855 13.3855 16.1925 16.1925 k = 0.1185-0.1848-0.3597 ( 2727 PWs) bands (ev): -2.2558 -2.2558 -0.9525 -0.9525 4.2037 4.2037 4.8957 4.8957 5.2651 5.2651 5.4185 5.4185 6.0964 6.0964 6.2297 6.2297 6.9766 6.9766 7.2072 7.2072 8.4028 8.4028 8.5606 8.5606 9.1800 9.1800 9.3760 9.3760 10.7359 10.7359 11.4790 11.4790 11.6636 11.6636 13.0318 13.0318 13.5113 13.5113 16.1965 16.1965 k = 0.1248-0.1945-0.3786 ( 2729 PWs) bands (ev): -2.2155 -2.2155 -0.9368 -0.9368 4.2356 4.2356 4.8561 4.8561 5.2883 5.2883 5.4312 5.4312 6.0833 6.0833 6.2709 6.2709 6.9414 6.9414 7.2015 7.2015 8.3759 8.3759 8.5498 8.5498 9.1305 9.1305 9.3324 9.3324 10.6531 10.6531 11.3374 11.3374 11.5499 11.5499 13.0464 13.0464 13.6407 13.6407 16.2021 16.2021 k = 0.1310-0.2043-0.3975 ( 2731 PWs) bands (ev): -2.1740 -2.1740 -0.9208 -0.9208 4.2675 4.2675 4.8137 4.8137 5.3120 5.3120 5.4470 5.4470 6.0659 6.0659 6.3153 6.3153 6.9085 6.9085 7.2014 7.2014 8.3463 8.3463 8.5349 8.5349 9.0759 9.0759 9.2993 9.2993 10.5639 10.5639 11.1945 11.1945 11.4399 11.4399 13.0596 13.0596 13.7716 13.7716 16.2089 16.2089 k = 0.1373-0.2140-0.4165 ( 2731 PWs) bands (ev): -2.1312 -2.1312 -0.9045 -0.9045 4.2993 4.2993 4.7693 4.7693 5.3358 5.3358 5.4654 5.4654 6.0449 6.0449 6.3621 6.3621 6.8797 6.8797 7.2054 7.2054 8.3140 8.3140 8.5150 8.5150 9.0215 9.0215 9.2726 9.2726 10.4685 10.4685 11.0508 11.0508 11.3348 11.3348 13.0711 13.0711 13.9023 13.9023 16.2160 16.2160 k = 0.1435-0.2237-0.4354 ( 2731 PWs) bands (ev): -2.0872 -2.0872 -0.8879 -0.8879 4.3307 4.3307 4.7239 4.7239 5.3595 5.3595 5.4857 5.4857 6.0210 6.0210 6.4105 6.4105 6.8562 6.8562 7.2127 7.2127 8.2793 8.2793 8.4897 8.4897 8.9711 8.9711 9.2491 9.2491 10.3673 10.3673 10.9069 10.9069 11.2352 11.2352 13.0808 13.0808 14.0311 14.0311 16.2223 16.2223 k = 0.1497-0.2334-0.4543 ( 2725 PWs) bands (ev): -2.0423 -2.0423 -0.8712 -0.8712 4.3616 4.3616 4.6782 4.6782 5.3824 5.3824 5.5071 5.5071 5.9954 5.9954 6.4600 6.4600 6.8389 6.8389 7.2223 7.2223 8.2425 8.2425 8.4586 8.4586 8.9266 8.9266 9.2273 9.2273 10.2611 10.2611 10.7631 10.7631 11.1413 11.1413 13.0886 13.0886 14.1560 14.1560 16.2261 16.2261 k = 0.1560-0.2432-0.4732 ( 2725 PWs) bands (ev): -1.9966 -1.9966 -0.8544 -0.8544 4.3916 4.3916 4.6329 4.6329 5.4037 5.4037 5.5288 5.5288 5.9697 5.9697 6.5098 6.5098 6.8285 6.8285 7.2332 7.2332 8.2040 8.2040 8.4222 8.4222 8.8888 8.8888 9.2061 9.2061 10.1509 10.1509 10.6202 10.6202 11.0528 11.0528 13.0942 13.0942 14.2749 14.2749 16.2254 16.2254 k = 0.1622-0.2529-0.4922 ( 2725 PWs) bands (ev): -1.9502 -1.9502 -0.8377 -0.8377 4.4205 4.4205 4.5889 4.5889 5.4220 5.4220 5.5500 5.5500 5.9466 5.9466 6.5591 6.5591 6.8256 6.8256 7.2445 7.2445 8.1643 8.1643 8.3817 8.3817 8.8574 8.8574 9.1852 9.1852 10.0377 10.0377 10.4789 10.4789 10.9691 10.9691 13.0974 13.0974 14.3853 14.3853 16.2187 16.2187 k = 0.1685-0.2626-0.5111 ( 2723 PWs) bands (ev): -1.9032 -1.9032 -0.8211 -0.8211 4.4471 4.4471 4.5476 4.5476 5.4350 5.4350 5.5702 5.5702 5.9288 5.9288 6.6065 6.6065 6.8307 6.8307 7.2549 7.2549 8.1242 8.1242 8.3385 8.3385 8.8316 8.8316 9.1639 9.1639 9.9227 9.9227 10.3396 10.3396 10.8897 10.8897 13.0982 13.0982 14.4841 14.4841 16.2071 16.2071 k = 0.1747-0.2723-0.5300 ( 2719 PWs) bands (ev): -1.8558 -1.8558 -0.8047 -0.8047 4.4658 4.4658 4.5152 4.5152 5.4401 5.4401 5.5897 5.5897 5.9195 5.9195 6.6499 6.6499 6.8450 6.8450 7.2632 7.2632 8.0845 8.0845 8.2947 8.2947 8.8103 8.8103 9.1420 9.1420 9.8071 9.8071 10.2031 10.2031 10.8141 10.8141 13.0965 13.0965 14.5682 14.5682 16.1944 16.1944 k = 0.1809-0.2821-0.5490 ( 2717 PWs) bands (ev): -1.8082 -1.8082 -0.7886 -0.7886 4.4521 4.4521 4.5165 4.5165 5.4345 5.4345 5.6095 5.6095 5.9205 5.9205 6.6871 6.6871 6.8696 6.8696 7.2678 7.2678 8.0461 8.0461 8.2522 8.2522 8.7925 8.7925 9.1191 9.1191 9.6921 9.6921 10.0699 10.0699 10.7418 10.7418 13.0920 13.0920 14.6345 14.6345 16.1830 16.1830 k = 0.1872-0.2918-0.5679 ( 2710 PWs) bands (ev): -1.7605 -1.7605 -0.7729 -0.7729 4.4201 4.4201 4.5377 4.5377 5.4178 5.4178 5.6304 5.6304 5.9320 5.9320 6.7165 6.7165 6.9049 6.9049 7.2671 7.2671 8.0100 8.0100 8.2131 8.2131 8.7774 8.7774 9.0946 9.0946 9.5789 9.5789 9.9409 9.9409 10.6722 10.6722 13.0848 13.0848 14.6810 14.6810 16.1706 16.1706 k = 0.1934-0.3015-0.5868 ( 2710 PWs) bands (ev): -1.7130 -1.7130 -0.7577 -0.7577 4.3880 4.3880 4.5611 4.5611 5.3913 5.3913 5.6528 5.6528 5.9524 5.9524 6.7384 6.7384 6.9491 6.9491 7.2597 7.2597 7.9768 7.9768 8.1796 8.1796 8.7643 8.7643 9.0677 9.0677 9.4689 9.4689 9.8168 9.8168 10.6049 10.6049 13.0747 13.0747 14.7070 14.7070 16.1514 16.1514 k = 0.1997-0.3113-0.6058 ( 2710 PWs) bands (ev): -1.6658 -1.6658 -0.7431 -0.7431 4.3585 4.3585 4.5843 4.5843 5.3579 5.3579 5.6761 5.6761 5.9797 5.9797 6.7535 6.7535 6.9996 6.9996 7.2447 7.2447 7.9468 7.9468 8.1537 8.1537 8.7528 8.7528 9.0370 9.0370 9.3638 9.3638 9.6987 9.6987 10.5397 10.5397 13.0616 13.0616 14.7138 14.7138 16.1212 16.1212 k = 0.2059-0.3210-0.6247 ( 2708 PWs) bands (ev): -1.6190 -1.6190 -0.7293 -0.7293 4.3325 4.3325 4.6067 4.6067 5.3201 5.3201 5.6999 5.6999 6.0120 6.0120 6.7621 6.7621 7.0539 7.0539 7.2219 7.2219 7.9201 7.9201 8.1366 8.1366 8.7427 8.7427 9.0005 9.0005 9.2657 9.2657 9.5881 9.5881 10.4762 10.4762 13.0455 13.0455 14.7036 14.7036 16.0792 16.0792 k = 0.2121-0.3307-0.6436 ( 2706 PWs) bands (ev): -1.5729 -1.5729 -0.7162 -0.7162 4.3102 4.3102 4.6284 4.6284 5.2800 5.2800 5.7235 5.7235 6.0476 6.0476 6.7638 6.7638 7.1089 7.1089 7.1938 7.1938 7.8968 7.8968 8.1288 8.1288 8.7338 8.7338 8.9555 8.9555 9.1771 9.1771 9.4869 9.4869 10.4143 10.4143 13.0263 13.0263 14.6798 14.6798 16.0270 16.0270 k = 0.2184-0.3404-0.6625 ( 2704 PWs) bands (ev): -1.5277 -1.5277 -0.7040 -0.7040 4.2922 4.2922 4.6493 4.6493 5.2394 5.2394 5.7465 5.7465 6.0852 6.0852 6.7570 6.7570 7.1389 7.1389 7.1866 7.1866 7.8773 7.8773 8.1290 8.1290 8.7259 8.7259 8.9002 8.9002 9.0999 9.0999 9.3974 9.3974 10.3537 10.3537 13.0038 13.0038 14.6453 14.6453 15.9665 15.9665 k = 0.2246-0.3502-0.6815 ( 2704 PWs) bands (ev): -1.4834 -1.4834 -0.6929 -0.6929 4.2785 4.2785 4.6693 4.6693 5.1995 5.1995 5.7686 5.7686 6.1237 6.1237 6.7404 6.7404 7.1077 7.1077 7.2381 7.2381 7.8620 7.8620 8.1346 8.1346 8.7185 8.7185 8.8363 8.8363 9.0334 9.0334 9.3220 9.3220 10.2942 10.2942 12.9780 12.9780 14.6030 14.6030 15.8997 15.8997 k = 0.2309-0.3599-0.7004 ( 2700 PWs) bands (ev): -1.4404 -1.4404 -0.6829 -0.6829 4.2695 4.2695 4.6886 4.6886 5.1611 5.1611 5.7895 5.7895 6.1620 6.1620 6.7129 6.7129 7.0678 7.0678 7.2974 7.2974 7.8513 7.8513 8.1420 8.1420 8.7079 8.7079 8.7723 8.7723 8.9751 8.9751 9.2620 9.2620 10.2357 10.2357 12.9488 12.9488 14.5552 14.5552 15.8284 15.8284 k = 0.2371-0.3696-0.7193 ( 2702 PWs) bands (ev): -1.3986 -1.3986 -0.6740 -0.6740 4.2653 4.2653 4.7073 4.7073 5.1250 5.1250 5.8089 5.8089 6.1987 6.1987 6.6748 6.6748 7.0274 7.0274 7.3574 7.3574 7.8449 7.8449 8.1467 8.1467 8.6722 8.6722 8.7353 8.7353 8.9246 8.9246 9.2172 9.2172 10.1781 10.1781 12.9162 12.9162 14.5037 14.5037 15.7543 15.7543 k = 0.2433-0.3793-0.7383 ( 2700 PWs) bands (ev): -1.3584 -1.3584 -0.6664 -0.6664 4.2661 4.2661 4.7253 4.7253 5.0918 5.0918 5.8267 5.8267 6.2317 6.2317 6.6280 6.6280 6.9881 6.9881 7.4165 7.4165 7.8416 7.8416 8.1446 8.1446 8.6108 8.6108 8.7292 8.7292 8.8855 8.8855 9.1856 9.1856 10.1213 10.1213 12.8800 12.8800 14.4498 14.4498 15.6785 15.6785 k = 0.2496-0.3891-0.7572 ( 2706 PWs) bands (ev): -1.3199 -1.3199 -0.6601 -0.6601 4.2719 4.2719 4.7427 4.7427 5.0618 5.0618 5.8424 5.8424 6.2571 6.2571 6.5776 6.5776 6.9505 6.9505 7.4739 7.4739 7.8396 7.8396 8.1326 8.1326 8.5478 8.5478 8.7306 8.7306 8.8636 8.8636 9.1652 9.1652 10.0652 10.0652 12.8403 12.8403 14.3946 14.3946 15.6023 15.6023 k = 0.2558-0.3988-0.7761 ( 2710 PWs) bands (ev): -1.2831 -1.2831 -0.6553 -0.6553 4.2829 4.2829 4.7597 4.7597 5.0355 5.0355 5.8560 5.8560 6.2676 6.2676 6.5323 6.5323 6.9144 6.9144 7.5282 7.5282 7.8360 7.8360 8.1114 8.1114 8.4879 8.4879 8.7333 8.7333 8.8636 8.8636 9.1549 9.1549 10.0097 10.0097 12.7970 12.7970 14.3389 14.3389 15.5265 15.5265 k = 0.2621-0.4085-0.7951 ( 2710 PWs) bands (ev): -1.2482 -1.2482 -0.6519 -0.6519 4.2990 4.2990 4.7762 4.7762 5.0131 5.0131 5.8671 5.8671 6.2524 6.2524 6.5044 6.5044 6.8802 6.8802 7.5777 7.5777 7.8277 7.8277 8.0851 8.0851 8.4322 8.4322 8.7357 8.7357 8.8861 8.8861 9.1540 9.1540 9.9547 9.9547 12.7501 12.7501 14.2835 14.2835 15.4519 15.4519 k = 0.2683-0.4183-0.8140 ( 2706 PWs) bands (ev): -1.2153 -1.2153 -0.6499 -0.6499 4.3202 4.3202 4.7924 4.7924 4.9949 4.9949 5.8751 5.8751 6.2074 6.2074 6.4989 6.4989 6.8485 6.8485 7.6188 7.6188 7.8135 7.8135 8.0594 8.0594 8.3816 8.3816 8.7384 8.7384 8.9268 8.9268 9.1628 9.1628 9.9002 9.9002 12.6995 12.6995 14.2288 14.2288 15.3791 15.3791 k = 0.2745-0.4280-0.8329 ( 2708 PWs) bands (ev): -1.1845 -1.1845 -0.6495 -0.6495 4.3463 4.3463 4.8083 4.8083 4.9810 4.9810 5.8792 5.8792 6.1421 6.1421 6.5074 6.5074 6.8199 6.8199 7.6441 7.6441 7.7983 7.7983 8.0375 8.0375 8.3377 8.3377 8.7418 8.7418 8.9811 8.9811 9.1819 9.1819 9.8463 9.8463 12.6455 12.6455 14.1754 14.1754 15.3088 15.3088 k = 0.2808-0.4377-0.8518 ( 2702 PWs) bands (ev): -1.1557 -1.1557 -0.6505 -0.6505 4.3772 4.3772 4.8241 4.8241 4.9715 4.9715 5.8777 5.8777 6.0680 6.0680 6.5200 6.5200 6.7954 6.7954 7.6417 7.6417 7.7951 7.7951 8.0191 8.0191 8.3025 8.3025 8.7457 8.7457 9.0452 9.0452 9.2120 9.2120 9.7931 9.7931 12.5880 12.5880 14.1236 14.1236 15.2413 15.2413 k = 0.2870-0.4474-0.8708 ( 2696 PWs) bands (ev): -1.1291 -1.1291 -0.6531 -0.6531 4.4126 4.4126 4.8400 4.8400 4.9666 4.9666 5.8651 5.8651 5.9960 5.9960 6.5311 6.5311 6.7757 6.7757 7.6119 7.6119 7.8066 7.8066 8.0017 8.0017 8.2777 8.2777 8.7493 8.7493 9.1159 9.1159 9.2534 9.2534 9.7407 9.7407 12.5273 12.5273 14.0737 14.0737 15.1768 15.1768 k = 0.2932-0.4572-0.8897 ( 2700 PWs) bands (ev): -1.1047 -1.1047 -0.6572 -0.6572 4.4520 4.4520 4.8562 4.8562 4.9661 4.9661 5.8275 5.8275 5.9426 5.9426 6.5384 6.5384 6.7604 6.7604 7.5688 7.5688 7.8215 7.8215 7.9836 7.9836 8.2643 8.2643 8.7523 8.7523 9.1905 9.1905 9.3062 9.3062 9.6896 9.6896 12.4636 12.4636 14.0263 14.0263 15.1158 15.1158 k = 0.2995-0.4669-0.9086 ( 2698 PWs) bands (ev): -1.0824 -1.0824 -0.6627 -0.6627 4.4947 4.4947 4.8732 4.8732 4.9702 4.9702 5.7596 5.7596 5.9151 5.9151 6.5415 6.5415 6.7481 6.7481 7.5228 7.5228 7.8314 7.8314 7.9655 7.9655 8.2615 8.2615 8.7548 8.7548 9.2664 9.2664 9.3697 9.3697 9.6411 9.6411 12.3972 12.3972 13.9816 13.9816 15.0583 15.0583 k = 0.3057-0.4766-0.9276 ( 2690 PWs) bands (ev): -1.0622 -1.0622 -0.6696 -0.6696 4.5399 4.5399 4.8915 4.8915 4.9786 4.9786 5.6780 5.6780 5.8980 5.8980 6.5416 6.5416 6.7363 6.7363 7.4793 7.4793 7.8324 7.8324 7.9499 7.9499 8.2676 8.2676 8.7569 8.7569 9.3395 9.3395 9.4408 9.4408 9.5995 9.5995 12.3286 12.3286 13.9402 13.9402 15.0045 15.0045 k = 0.3120-0.4863-0.9465 ( 2692 PWs) bands (ev): -1.0441 -1.0441 -0.6779 -0.6779 4.5861 4.5861 4.9118 4.9118 4.9914 4.9914 5.5926 5.5926 5.8825 5.8825 6.5403 6.5403 6.7224 6.7224 7.4411 7.4411 7.8241 7.8241 7.9384 7.9384 8.2799 8.2799 8.7591 8.7591 9.3990 9.3990 9.5082 9.5082 9.5847 9.5847 12.2582 12.2582 13.9023 13.9023 14.9544 14.9544 k = 0.3182-0.4961-0.9654 ( 2698 PWs) bands (ev): -1.0281 -1.0281 -0.6874 -0.6874 4.6315 4.6315 4.9351 4.9351 5.0085 5.0085 5.5073 5.5073 5.8662 5.8662 6.5390 6.5390 6.7045 6.7045 7.4097 7.4097 7.8092 7.8092 7.9302 7.9302 8.2960 8.2960 8.7618 8.7618 9.4135 9.4135 9.5592 9.5592 9.6384 9.6384 12.1867 12.1867 13.8685 13.8685 14.9080 14.9080 k = 0.3244-0.5058-0.9844 ( 2696 PWs) bands (ev): -1.0139 -1.0139 -0.6981 -0.6981 4.6739 4.6739 4.9620 4.9620 5.0298 5.0298 5.4244 5.4244 5.8486 5.8486 6.5380 6.5380 6.6826 6.6826 7.3849 7.3849 7.7918 7.7918 7.9234 7.9234 8.3138 8.3138 8.7654 8.7654 9.3842 9.3842 9.6271 9.6271 9.7235 9.7235 12.1151 12.1151 13.8394 13.8394 14.8652 14.8652 k = 0.3307-0.5155-1.0033 ( 2692 PWs) bands (ev): -1.0016 -1.0016 -0.7099 -0.7099 4.7109 4.7109 4.9917 4.9917 5.0560 5.0560 5.3464 5.3464 5.8299 5.8299 6.5362 6.5362 6.6585 6.6585 7.3660 7.3660 7.7751 7.7751 7.9169 7.9169 8.3317 8.3317 8.7702 8.7702 9.3411 9.3411 9.7053 9.7053 9.8142 9.8142 12.0442 12.0442 13.8156 13.8156 14.8261 14.8261 k = 0.3369-0.5252-1.0222 ( 2692 PWs) bands (ev): -0.9911 -0.9911 -0.7226 -0.7226 4.7407 4.7407 5.0186 5.0186 5.0883 5.0883 5.2789 5.2789 5.8108 5.8108 6.5301 6.5301 6.6374 6.6374 7.3511 7.3511 7.7614 7.7614 7.9102 7.9102 8.3483 8.3483 8.7761 8.7761 9.2946 9.2946 9.7861 9.7861 9.9051 9.9051 11.9754 11.9754 13.7979 13.7979 14.7903 14.7903 k = 0.3432-0.5350-1.0411 ( 2696 PWs) bands (ev): -0.9822 -0.9822 -0.7362 -0.7362 4.7627 4.7627 5.0274 5.0274 5.1287 5.1287 5.2352 5.2352 5.7917 5.7917 6.5140 6.5140 6.6268 6.6268 7.3383 7.3383 7.7518 7.7518 7.9032 7.9032 8.3629 8.3629 8.7832 8.7832 9.2477 9.2477 9.8665 9.8665 9.9937 9.9937 11.9104 11.9104 13.7869 13.7869 14.7579 14.7579 k = 0.6568-0.3884-0.9517 ( 2696 PWs) bands (ev): -0.9822 -0.9822 -0.7362 -0.7362 4.7627 4.7627 5.0274 5.0274 5.1287 5.1287 5.2352 5.2352 5.7917 5.7917 6.5140 6.5140 6.6268 6.6268 7.3383 7.3383 7.7518 7.7518 7.9032 7.9032 8.3629 8.3629 8.7832 8.7832 9.2477 9.2477 9.8665 9.8665 9.9937 9.9937 11.9104 11.9104 13.7869 13.7869 14.7579 14.7579 k = 0.6506-0.3670-0.9517 ( 2690 PWs) bands (ev): -0.9748 -0.9748 -0.7506 -0.7506 4.7771 4.7771 5.0019 5.0019 5.1738 5.1738 5.2336 5.2336 5.7734 5.7734 6.4865 6.4865 6.6297 6.6297 7.3260 7.3260 7.7473 7.7473 7.8964 7.8964 8.3750 8.3750 8.7908 8.7908 9.2016 9.2016 9.9442 9.9442 10.0787 10.0787 11.8507 11.8507 13.7835 13.7835 14.7284 14.7284 k = 0.6443-0.3456-0.9517 ( 2694 PWs) bands (ev): -0.9688 -0.9688 -0.7656 -0.7656 4.7835 4.7835 4.9515 4.9515 5.2159 5.2159 5.2711 5.2711 5.7568 5.7568 6.4529 6.4529 6.6430 6.6430 7.3129 7.3129 7.7478 7.7478 7.8898 7.8898 8.3843 8.3843 8.7978 8.7978 9.1579 9.1579 10.0163 10.0163 10.1580 10.1580 11.7993 11.7993 13.7887 13.7887 14.7020 14.7020 k = 0.6380-0.3242-0.9517 ( 2696 PWs) bands (ev): -0.9641 -0.9641 -0.7811 -0.7811 4.7795 4.7795 4.8963 4.8963 5.2570 5.2570 5.3258 5.3258 5.7429 5.7429 6.4181 6.4181 6.6638 6.6638 7.2984 7.2984 7.7532 7.7532 7.8841 7.8841 8.3909 8.3909 8.8026 8.8026 9.1182 9.1182 10.0795 10.0795 10.2303 10.2303 11.7589 11.7589 13.8035 13.8035 14.6783 14.6783 k = 0.6317-0.3028-0.9517 ( 2692 PWs) bands (ev): -0.9607 -0.9607 -0.7970 -0.7970 4.7568 4.7568 4.8535 4.8535 5.2998 5.2998 5.3835 5.3835 5.7331 5.7331 6.3855 6.3855 6.6906 6.6906 7.2825 7.2825 7.7627 7.7627 7.8794 7.8794 8.3948 8.3948 8.8027 8.8027 9.0849 9.0849 10.1303 10.1303 10.2948 10.2948 11.7325 11.7325 13.8288 13.8288 14.6573 14.6573 k = 0.6255-0.2814-0.9517 ( 2690 PWs) bands (ev): -0.9583 -0.9583 -0.8130 -0.8130 4.7107 4.7107 4.8313 4.8313 5.3440 5.3440 5.4375 5.4375 5.7290 5.7290 6.3575 6.3575 6.7231 6.7231 7.2653 7.2653 7.7754 7.7754 7.8762 7.8762 8.3966 8.3966 8.7955 8.7955 9.0604 9.0604 10.1651 10.1651 10.3512 10.3512 11.7229 11.7229 13.8653 13.8653 14.6388 14.6388 k = 0.6192-0.2600-0.9517 ( 2690 PWs) bands (ev): -0.9569 -0.9569 -0.8291 -0.8291 4.6533 4.6533 4.8194 4.8194 5.3879 5.3879 5.4833 5.4833 5.7327 5.7327 6.3363 6.3363 6.7610 6.7610 7.2472 7.2472 7.7902 7.7902 7.8751 7.8751 8.3963 8.3963 8.7790 8.7790 9.0462 9.0462 10.1813 10.1813 10.3989 10.3989 11.7320 11.7320 13.9137 13.9137 14.6225 14.6225 k = 0.6129-0.2386-0.9517 ( 2688 PWs) bands (ev): -0.9564 -0.9564 -0.8450 -0.8450 4.5936 4.5936 4.8099 4.8099 5.4290 5.4290 5.5185 5.5185 5.7459 5.7459 6.3235 6.3235 6.8046 6.8046 7.2287 7.2287 7.8060 7.8060 7.8768 7.8768 8.3944 8.3944 8.7536 8.7536 9.0419 9.0419 10.1783 10.1783 10.4372 10.4372 11.7605 11.7605 13.9745 13.9745 14.6084 14.6084 k = 0.6066-0.2172-0.9517 ( 2688 PWs) bands (ev): -0.9567 -0.9567 -0.8608 -0.8608 4.5348 4.5348 4.8004 4.8004 5.4641 5.4641 5.5434 5.5434 5.7687 5.7687 6.3205 6.3205 6.8536 6.8536 7.2103 7.2103 7.8216 7.8216 7.8822 7.8822 8.3912 8.3912 8.7215 8.7215 9.0450 9.0450 10.1574 10.1574 10.4650 10.4650 11.8075 11.8075 14.0478 14.0478 14.5964 14.5964 k = 0.6004-0.1958-0.9517 ( 2694 PWs) bands (ev): -0.9578 -0.9578 -0.8761 -0.8761 4.4780 4.4780 4.7903 4.7903 5.4900 5.4900 5.5614 5.5614 5.7998 5.7998 6.3273 6.3273 6.9075 6.9075 7.1927 7.1927 7.8361 7.8361 7.8920 7.8920 8.3867 8.3867 8.6854 8.6854 9.0528 9.0528 10.1210 10.1210 10.4816 10.4816 11.8712 11.8712 14.1334 14.1334 14.5865 14.5865 k = 0.5941-0.1744-0.9517 ( 2694 PWs) bands (ev): -0.9596 -0.9596 -0.8907 -0.8907 4.4239 4.4239 4.7796 4.7796 5.5055 5.5055 5.5744 5.5744 5.8381 5.8381 6.3429 6.3429 6.9648 6.9648 7.1773 7.1773 7.8493 7.8493 7.9063 7.9063 8.3814 8.3814 8.6476 8.6476 9.0633 9.0633 10.0725 10.0725 10.4861 10.4861 11.9489 11.9489 14.2304 14.2304 14.5789 14.5789 k = 0.5878-0.1530-0.9517 ( 2700 PWs) bands (ev): -0.9621 -0.9621 -0.9045 -0.9045 4.3727 4.3727 4.7682 4.7682 5.5128 5.5128 5.5817 5.5817 5.8831 5.8831 6.3655 6.3655 7.0207 7.0207 7.1681 7.1681 7.8619 7.8619 7.9245 7.9245 8.3754 8.3754 8.6098 8.6098 9.0748 9.0748 10.0151 10.0151 10.4785 10.4785 12.0381 12.0381 14.3368 14.3368 14.5751 14.5751 k = 0.5816-0.1316-0.9517 ( 2700 PWs) bands (ev): -0.9656 -0.9656 -0.9171 -0.9171 4.3246 4.3246 4.7565 4.7565 5.5152 5.5152 5.5826 5.5826 5.9337 5.9337 6.3928 6.3928 7.0617 7.0617 7.1773 7.1773 7.8748 7.8748 7.9458 7.9458 8.3689 8.3689 8.5734 8.5734 9.0863 9.0863 9.9516 9.9516 10.4589 10.4589 12.1361 12.1361 14.4447 14.4447 14.5816 14.5816 k = 0.5753-0.1102-0.9517 ( 2704 PWs) bands (ev): -0.9701 -0.9701 -0.9283 -0.9283 4.2798 4.2798 4.7447 4.7447 5.5148 5.5148 5.5781 5.5781 5.9885 5.9885 6.4229 6.4229 7.0725 7.0725 7.2185 7.2185 7.8881 7.8881 7.9700 7.9700 8.3626 8.3626 8.5396 8.5396 9.0971 9.0971 9.8849 9.8849 10.4276 10.4276 12.2407 12.2407 14.5151 14.5151 14.6361 14.6361 k = 0.5690-0.0888-0.9517 ( 2706 PWs) bands (ev): -0.9758 -0.9758 -0.9375 -0.9375 4.2383 4.2383 4.7329 4.7329 5.5126 5.5126 5.5699 5.5699 6.0458 6.0458 6.4544 6.4544 7.0646 7.0646 7.2779 7.2779 7.9011 7.9011 7.9973 7.9973 8.3571 8.3571 8.5098 8.5098 9.1065 9.1065 9.8172 9.8172 10.3854 10.3854 12.3497 12.3497 14.5298 14.5298 14.7553 14.7553 k = 0.5627-0.0674-0.9517 ( 2708 PWs) bands (ev): -0.9826 -0.9826 -0.9449 -0.9449 4.2003 4.2003 4.7215 4.7215 5.5089 5.5089 5.5600 5.5600 6.1039 6.1039 6.4864 6.4864 7.0505 7.0505 7.3409 7.3409 7.9124 7.9124 8.0277 8.0277 8.3537 8.3537 8.4852 8.4852 9.1141 9.1141 9.7507 9.7507 10.3330 10.3330 12.4612 12.4612 14.5310 14.5310 14.8945 14.8945 k = 0.5565-0.0460-0.9517 ( 2708 PWs) bands (ev): -0.9902 -0.9902 -0.9505 -0.9505 4.1658 4.1658 4.7105 4.7105 5.5036 5.5036 5.5502 5.5502 6.1613 6.1613 6.5184 6.5184 7.0342 7.0342 7.4017 7.4017 7.9202 7.9202 8.0598 8.0598 8.3541 8.3541 8.4681 8.4681 9.1195 9.1195 9.6875 9.6875 10.2714 10.2714 12.5732 12.5732 14.5298 14.5298 15.0396 15.0396 k = 0.5502-0.0246-0.9517 ( 2712 PWs) bands (ev): -0.9981 -0.9981 -0.9549 -0.9549 4.1348 4.1348 4.7003 4.7003 5.4966 5.4966 5.5417 5.5417 6.2165 6.2165 6.5503 6.5503 7.0168 7.0168 7.4578 7.4578 7.9232 7.9232 8.0904 8.0904 8.3584 8.3584 8.4624 8.4624 9.1226 9.1226 9.6296 9.6296 10.2016 10.2016 12.6839 12.6839 14.5280 14.5280 15.1835 15.1835 k = 0.5439-0.0032-0.9517 ( 2720 PWs) bands (ev): -1.0057 -1.0057 -0.9583 -0.9583 4.1074 4.1074 4.6908 4.6908 5.4881 5.4881 5.5353 5.5353 6.2681 6.2681 6.5821 6.5821 6.9987 6.9987 7.5086 7.5086 7.9206 7.9206 8.1158 8.1158 8.3628 8.3628 8.4752 8.4752 9.1233 9.1233 9.5788 9.5788 10.1249 10.1249 12.7911 12.7911 14.5262 14.5262 15.3168 15.3168 k = 0.5376 0.0182-0.9517 ( 2716 PWs) bands (ev): -1.0127 -1.0127 -0.9611 -0.9611 4.0836 4.0836 4.6824 4.6824 5.4789 5.4789 5.5307 5.5307 6.3149 6.3149 6.6140 6.6140 6.9799 6.9799 7.5541 7.5541 7.9119 7.9119 8.1344 8.1344 8.3625 8.3625 8.5103 8.5103 9.1225 9.1225 9.5365 9.5365 10.0426 10.0426 12.8926 12.8926 14.5244 14.5244 15.4243 15.4243 k = 0.5314 0.0396-0.9517 ( 2716 PWs) bands (ev): -1.0188 -1.0188 -0.9633 -0.9633 4.0634 4.0634 4.6751 4.6751 5.4699 5.4699 5.5275 5.5275 6.3556 6.3556 6.6461 6.6461 6.9604 6.9604 7.5953 7.5953 7.8975 7.8975 8.1474 8.1474 8.3585 8.3585 8.5615 8.5615 9.1219 9.1219 9.5039 9.5039 9.9565 9.9565 12.9859 12.9859 14.5229 14.5229 15.4901 15.4901 k = 0.5251 0.0610-0.9517 ( 2714 PWs) bands (ev): -1.0240 -1.0240 -0.9651 -0.9651 4.0468 4.0468 4.6689 4.6689 5.4618 5.4618 5.5253 5.5253 6.3894 6.3894 6.6780 6.6780 6.9403 6.9403 7.6329 7.6329 7.8784 7.8784 8.1566 8.1566 8.3533 8.3533 8.6184 8.6184 9.1239 9.1239 9.4815 9.4815 9.8687 9.8687 13.0681 13.0681 14.5215 14.5215 15.5148 15.5148 k = 0.5188 0.0824-0.9517 ( 2712 PWs) bands (ev): -1.0282 -1.0282 -0.9664 -0.9664 4.0339 4.0339 4.6641 4.6641 5.4551 5.4551 5.5238 5.5238 6.4157 6.4157 6.7089 6.7089 6.9197 6.9197 7.6677 7.6677 7.8557 7.8557 8.1635 8.1635 8.3483 8.3483 8.6713 8.6713 9.1311 9.1311 9.4699 9.4699 9.7824 9.7824 13.1364 13.1364 14.5204 14.5204 15.5158 15.5158 k = 0.5125 0.1038-0.9517 ( 2712 PWs) bands (ev): -1.0312 -1.0312 -0.9674 -0.9674 4.0247 4.0247 4.6606 4.6606 5.4502 5.4502 5.5228 5.5228 6.4343 6.4343 6.7372 6.7372 6.8997 6.8997 7.7000 7.7000 7.8308 7.8308 8.1683 8.1683 8.3443 8.3443 8.7125 8.7125 9.1439 9.1439 9.4697 9.4697 9.7025 9.7025 13.1878 13.1878 14.5195 14.5195 15.5089 15.5089 k = 0.5063 0.1252-0.9517 ( 2712 PWs) bands (ev): -1.0330 -1.0330 -0.9679 -0.9679 4.0192 4.0192 4.6584 4.6584 5.4471 5.4471 5.5223 5.5223 6.4455 6.4455 6.7592 6.7592 6.8831 6.8831 7.7286 7.7286 7.8061 7.8061 8.1714 8.1714 8.3418 8.3418 8.7379 8.7379 9.1575 9.1575 9.4798 9.4798 9.6381 9.6381 13.2198 13.2198 14.5189 14.5189 15.5023 15.5023 k = 0.5000 0.1466-0.9517 ( 2708 PWs) bands (ev): -1.0336 -1.0336 -0.9681 -0.9681 4.0173 4.0173 4.6577 4.6577 5.4461 5.4461 5.5221 5.5221 6.4492 6.4492 6.7682 6.7682 6.8760 6.8760 7.7441 7.7441 7.7918 7.7918 8.1724 8.1724 8.3409 8.3409 8.7463 8.7463 9.1635 9.1635 9.4886 9.4886 9.6097 9.6097 13.2307 13.2307 14.5187 14.5187 15.4997 15.4997 k = 0.5000 0.1466-0.9517 ( 2708 PWs) bands (ev): -1.0336 -1.0336 -0.9681 -0.9681 4.0173 4.0173 4.6577 4.6577 5.4461 5.4461 5.5221 5.5221 6.4492 6.4492 6.7682 6.7682 6.8760 6.8760 7.7441 7.7441 7.7918 7.7918 8.1724 8.1724 8.3409 8.3409 8.7463 8.7463 9.1635 9.1635 9.4886 9.4886 9.6097 9.6097 13.2307 13.2307 14.5187 14.5187 15.4997 15.4997 k = 0.5174 0.1517-0.9417 ( 2709 PWs) bands (ev): -1.0357 -1.0357 -0.9661 -0.9661 4.0166 4.0166 4.6576 4.6576 5.4461 5.4461 5.5238 5.5238 6.4484 6.4484 6.7573 6.7573 6.8860 6.8860 7.7407 7.7407 7.7948 7.7948 8.1741 8.1741 8.3408 8.3408 8.7478 8.7478 9.1637 9.1637 9.4818 9.4818 9.6190 9.6190 13.2269 13.2269 14.4961 14.4961 15.5015 15.5015 k = 0.5349 0.1568-0.9318 ( 2705 PWs) bands (ev): -1.0416 -1.0416 -0.9608 -0.9608 4.0144 4.0144 4.6572 4.6572 5.4462 5.4462 5.5289 5.5289 6.4462 6.4462 6.7322 6.7322 6.9087 6.9087 7.7325 7.7325 7.8021 7.8021 8.1791 8.1791 8.3405 8.3405 8.7523 8.7523 9.1644 9.1644 9.4653 9.4653 9.6427 9.6427 13.2156 13.2156 14.4325 14.4325 15.5055 15.5055 k = 0.5523 0.1619-0.9218 ( 2709 PWs) bands (ev): -1.0500 -1.0500 -0.9532 -0.9532 4.0109 4.0109 4.6565 4.6565 5.4462 5.4462 5.5372 5.5372 6.4423 6.4423 6.7017 6.7017 6.9353 6.9353 7.7221 7.7221 7.8109 7.8109 8.1871 8.1871 8.3403 8.3403 8.7597 8.7597 9.1655 9.1655 9.4450 9.4450 9.6750 9.6750 13.1971 13.1971 14.3374 14.3374 15.5096 15.5096 k = 0.5697 0.1670-0.9119 ( 2707 PWs) bands (ev): -1.0600 -1.0600 -0.9444 -0.9444 4.0061 4.0061 4.6553 4.6553 5.4464 5.4464 5.5488 5.5488 6.4368 6.4368 6.6699 6.6699 6.9622 6.9622 7.7112 7.7112 7.8198 7.8198 8.1972 8.1972 8.3407 8.3407 8.7699 8.7699 9.1671 9.1671 9.4239 9.4239 9.7129 9.7129 13.1717 13.1717 14.2212 14.2212 15.5120 15.5120 k = 0.5871 0.1721-0.9020 ( 2711 PWs) bands (ev): -1.0711 -1.0711 -0.9349 -0.9349 4.0003 4.0003 4.6536 4.6536 5.4466 5.4466 5.5634 5.5634 6.4294 6.4294 6.6386 6.6386 6.9878 6.9878 7.7004 7.7004 7.8283 7.8283 8.2086 8.2086 8.3421 8.3421 8.7826 8.7826 9.1692 9.1692 9.4032 9.4032 9.7553 9.7553 13.1401 13.1401 14.0924 14.0924 15.5121 15.5121 k = 0.6046 0.1772-0.8920 ( 2711 PWs) bands (ev): -1.0829 -1.0829 -0.9249 -0.9249 3.9937 3.9937 4.6511 4.6511 5.4468 5.4468 5.5810 5.5810 6.4199 6.4199 6.6091 6.6091 7.0114 7.0114 7.6902 7.6902 7.8360 7.8360 8.2199 8.2199 8.3455 8.3455 8.7976 8.7976 9.1717 9.1717 9.3834 9.3834 9.8015 9.8015 13.1027 13.1027 13.9571 13.9571 15.5092 15.5092 k = 0.6220 0.1823-0.8821 ( 2713 PWs) bands (ev): -1.0954 -1.0954 -0.9146 -0.9146 3.9865 3.9865 4.6478 4.6478 5.4471 5.4471 5.6012 5.6012 6.4081 6.4081 6.5822 6.5822 7.0326 7.0326 7.6808 7.6808 7.8429 7.8429 8.2299 8.2299 8.3515 8.3515 8.8146 8.8146 9.1747 9.1747 9.3650 9.3650 9.8513 9.8513 13.0603 13.0603 13.8197 13.8197 15.5026 15.5026 k = 0.6394 0.1875-0.8721 ( 2712 PWs) bands (ev): -1.1084 -1.1084 -0.9042 -0.9042 3.9789 3.9789 4.6434 4.6434 5.4475 5.4475 5.6240 5.6240 6.3940 6.3940 6.5587 6.5587 7.0512 7.0512 7.6723 7.6723 7.8489 7.8489 8.2375 8.2375 8.3604 8.3604 8.8333 8.8333 9.1779 9.1779 9.3483 9.3483 9.9044 9.9044 13.0136 13.0136 13.6833 13.6833 15.4912 15.4912 k = 0.6568 0.1926-0.8622 ( 2710 PWs) bands (ev): -1.1219 -1.1219 -0.8936 -0.8936 3.9713 3.9713 4.6378 4.6378 5.4480 5.4480 5.6491 5.6491 6.3779 6.3779 6.5387 6.5387 7.0670 7.0670 7.6648 7.6648 7.8542 7.8542 8.2425 8.2425 8.3720 8.3720 8.8532 8.8532 9.1811 9.1811 9.3340 9.3340 9.9607 9.9607 12.9632 12.9632 13.5505 13.5505 15.4728 15.4728 k = 0.6568 0.1926-0.8622 ( 2710 PWs) bands (ev): -1.1219 -1.1219 -0.8936 -0.8936 3.9713 3.9713 4.6378 4.6378 5.4480 5.4480 5.6491 5.6491 6.3779 6.3779 6.5387 6.5387 7.0670 7.0670 7.6648 7.6648 7.8542 7.8542 8.2425 8.2425 8.3720 8.3720 8.8532 8.8532 9.1811 9.1811 9.3340 9.3340 9.9607 9.9607 12.9632 12.9632 13.5505 13.5505 15.4728 15.4728 k = 0.6533 0.1915-0.8406 ( 2711 PWs) bands (ev): -1.1273 -1.1273 -0.9068 -0.9068 3.9680 3.9680 4.6618 4.6618 5.4382 5.4382 5.6609 5.6609 6.3481 6.3481 6.5308 6.5308 7.0586 7.0586 7.6535 7.6535 7.8580 7.8580 8.2615 8.2615 8.3975 8.3975 8.8955 8.8955 9.1987 9.1987 9.4047 9.4047 9.8943 9.8943 12.9775 12.9775 13.4668 13.4668 15.4862 15.4862 k = 0.6497 0.1905-0.8189 ( 2710 PWs) bands (ev): -1.1371 -1.1371 -0.9210 -0.9210 3.9672 3.9672 4.6887 4.6887 5.4273 5.4273 5.6760 5.6760 6.3106 6.3106 6.5312 6.5312 7.0431 7.0431 7.6362 7.6362 7.8604 7.8604 8.2686 8.2686 8.4426 8.4426 8.9456 8.9456 9.2215 9.2215 9.4711 9.4711 9.8412 9.8412 12.9917 12.9917 13.3851 13.3851 15.4992 15.4992 k = 0.6461 0.1894-0.7973 ( 2708 PWs) bands (ev): -1.1508 -1.1508 -0.9364 -0.9364 3.9693 3.9693 4.7178 4.7178 5.4155 5.4155 5.6933 5.6933 6.2713 6.2713 6.5358 6.5358 7.0223 7.0223 7.6112 7.6112 7.8621 7.8621 8.2718 8.2718 8.4986 8.4986 9.0013 9.0013 9.2504 9.2504 9.5228 9.5228 9.8114 9.8114 13.0057 13.0057 13.3060 13.3060 15.5114 15.5114 k = 0.6426 0.1884-0.7757 ( 2712 PWs) bands (ev): -1.1682 -1.1682 -0.9531 -0.9531 3.9744 3.9744 4.7485 4.7485 5.4029 5.4029 5.7114 5.7114 6.2351 6.2351 6.5418 6.5418 6.9979 6.9979 7.5782 7.5782 7.8642 7.8642 8.2761 8.2761 8.5578 8.5578 9.0606 9.0606 9.2852 9.2852 9.5473 9.5473 9.8190 9.8190 13.0196 13.0196 13.2305 13.2305 15.5230 15.5230 k = 0.6390 0.1873-0.7540 ( 2705 PWs) bands (ev): -1.1888 -1.1888 -0.9715 -0.9715 3.9828 3.9828 4.7800 4.7800 5.3897 5.3897 5.7276 5.7276 6.2063 6.2063 6.5477 6.5477 6.9717 6.9717 7.5377 7.5377 7.8671 7.8671 8.2828 8.2828 8.6153 8.6153 9.1219 9.1219 9.3239 9.3239 9.5478 9.5478 9.8640 9.8640 13.0330 13.0330 13.1596 13.1596 15.5337 15.5337 k = 0.6354 0.1863-0.7324 ( 2705 PWs) bands (ev): -1.2122 -1.2122 -0.9915 -0.9915 3.9945 3.9945 4.8115 4.8115 5.3760 5.3760 5.7389 5.7389 6.1890 6.1890 6.5524 6.5524 6.9451 6.9451 7.4914 7.4914 7.8710 7.8710 8.2916 8.2916 8.6681 8.6681 9.1816 9.1816 9.3626 9.3626 9.5476 9.5476 9.9305 9.9305 13.0435 13.0435 13.0965 13.0965 15.5435 15.5435 k = 0.6319 0.1852-0.7108 ( 2706 PWs) bands (ev): -1.2379 -1.2379 -1.0134 -1.0134 4.0097 4.0097 4.8425 4.8425 5.3617 5.3617 5.7418 5.7418 6.1867 6.1867 6.5551 6.5551 6.9197 6.9197 7.4410 7.4410 7.8758 7.8758 8.3018 8.3018 8.7143 8.7143 9.2312 9.2312 9.3999 9.3999 9.5674 9.5674 10.0063 10.0063 13.0216 13.0216 13.0717 13.0717 15.5524 15.5524 k = 0.6283 0.1842-0.6892 ( 2705 PWs) bands (ev): -1.2655 -1.2655 -1.0371 -1.0371 4.0284 4.0284 4.8724 4.8724 5.3471 5.3471 5.7347 5.7347 6.2007 6.2007 6.5553 6.5553 6.8970 6.8970 7.3880 7.3880 7.8812 7.8812 8.3127 8.3127 8.7531 8.7531 9.2584 9.2584 9.4466 9.4466 9.6127 9.6127 10.0860 10.0860 12.9707 12.9707 13.0825 13.0825 15.5601 15.5601 k = 0.6248 0.1832-0.6675 ( 2704 PWs) bands (ev): -1.2947 -1.2947 -1.0628 -1.0628 4.0506 4.0506 4.9009 4.9009 5.3322 5.3322 5.7185 5.7185 6.2285 6.2285 6.5534 6.5534 6.8784 6.8784 7.3341 7.3341 7.8869 7.8869 8.3240 8.3240 8.7849 8.7849 9.2628 9.2628 9.5102 9.5102 9.6762 9.6762 10.1671 10.1671 12.9241 12.9241 13.0968 13.0968 15.5666 15.5666 k = 0.6212 0.1821-0.6459 ( 2708 PWs) bands (ev): -1.3253 -1.3253 -1.0903 -1.0903 4.0762 4.0762 4.9274 4.9274 5.3170 5.3170 5.6958 5.6958 6.2644 6.2644 6.5511 6.5511 6.8651 6.8651 7.2806 7.2806 7.8923 7.8923 8.3353 8.3353 8.8103 8.8103 9.2567 9.2567 9.5844 9.5844 9.7505 9.7505 10.2484 10.2484 12.8854 12.8854 13.1121 13.1121 15.5719 15.5719 k = 0.6176 0.1811-0.6243 ( 2714 PWs) bands (ev): -1.3569 -1.3569 -1.1195 -1.1195 4.1052 4.1052 4.9519 4.9519 5.3016 5.3016 5.6696 5.6696 6.2992 6.2992 6.5530 6.5530 6.8580 6.8580 7.2292 7.2292 7.8972 7.8972 8.3470 8.3470 8.8300 8.8300 9.2488 9.2488 9.6622 9.6622 9.8311 9.8311 10.3295 10.3295 12.8560 12.8560 13.1278 13.1278 15.5759 15.5759 k = 0.6141 0.1800-0.6026 ( 2716 PWs) bands (ev): -1.3892 -1.3892 -1.1504 -1.1504 4.1375 4.1375 4.9739 4.9739 5.2861 5.2861 5.6421 5.6421 6.3217 6.3217 6.5654 6.5654 6.8583 6.8583 7.1813 7.1813 7.9015 7.9015 8.3593 8.3593 8.8449 8.8449 9.2432 9.2432 9.7401 9.7401 9.9146 9.9146 10.4101 10.4101 12.8370 12.8370 13.1440 13.1440 15.5785 15.5785 k = 0.6105 0.1790-0.5810 ( 2714 PWs) bands (ev): -1.4222 -1.4222 -1.1827 -1.1827 4.1729 4.1729 4.9934 4.9934 5.2707 5.2707 5.6151 5.6151 6.3246 6.3246 6.5900 6.5900 6.8685 6.8685 7.1388 7.1388 7.9050 7.9050 8.3725 8.3725 8.8556 8.8556 9.2414 9.2414 9.8163 9.8163 9.9981 9.9981 10.4907 10.4907 12.8295 12.8295 13.1607 13.1607 15.5797 15.5797 k = 0.6069 0.1779-0.5594 ( 2726 PWs) bands (ev): -1.4554 -1.4554 -1.2162 -1.2162 4.2112 4.2112 5.0101 5.0101 5.2553 5.2553 5.5897 5.5897 6.3096 6.3096 6.6167 6.6167 6.8930 6.8930 7.1041 7.1041 7.9082 7.9082 8.3869 8.3869 8.8631 8.8631 9.2435 9.2435 9.8897 9.8897 10.0788 10.0788 10.5720 10.5720 12.8341 12.8341 13.1777 13.1777 15.5796 15.5796 k = 0.6034 0.1769-0.5378 ( 2726 PWs) bands (ev): -1.4889 -1.4889 -1.2509 -1.2509 4.2522 4.2522 5.0238 5.0238 5.2401 5.2401 5.5668 5.5668 6.2827 6.2827 6.6319 6.6319 6.9348 6.9348 7.0802 7.0802 7.9117 7.9117 8.4028 8.4028 8.8681 8.8681 9.2492 9.2492 9.9596 9.9596 10.1545 10.1545 10.6550 10.6550 12.8514 12.8514 13.1951 13.1951 15.5782 15.5782 k = 0.5998 0.1758-0.5161 ( 2720 PWs) bands (ev): -1.5224 -1.5224 -1.2864 -1.2864 4.2958 4.2958 5.0346 5.0346 5.2253 5.2253 5.5468 5.5468 6.2488 6.2488 6.6299 6.6299 6.9855 6.9855 7.0749 7.0749 7.9165 7.9165 8.4203 8.4203 8.8716 8.8716 9.2578 9.2578 10.0248 10.0248 10.2240 10.2240 10.7404 10.7404 12.8814 12.8814 13.2131 13.2131 15.5758 15.5758 k = 0.5962 0.1748-0.4945 ( 2716 PWs) bands (ev): -1.5557 -1.5557 -1.3225 -1.3225 4.3416 4.3416 5.0422 5.0422 5.2111 5.2111 5.5302 5.5302 6.2106 6.2106 6.6129 6.6129 7.0154 7.0154 7.1111 7.1111 7.9239 7.9239 8.4394 8.4394 8.8743 8.8743 9.2686 9.2686 10.0840 10.0840 10.2876 10.2876 10.8288 10.8288 12.9234 12.9234 13.2319 13.2319 15.5725 15.5725 k = 0.5927 0.1738-0.4729 ( 2710 PWs) bands (ev): -1.5888 -1.5888 -1.3592 -1.3592 4.3893 4.3893 5.0468 5.0468 5.1976 5.1976 5.5169 5.5169 6.1698 6.1698 6.5853 6.5853 7.0235 7.0235 7.1813 7.1813 7.9358 7.9358 8.4599 8.4599 8.8769 8.8769 9.2807 9.2807 10.1352 10.1352 10.3470 10.3470 10.9201 10.9201 12.9759 12.9759 13.2522 13.2522 15.5687 15.5687 k = 0.5891 0.1727-0.4512 ( 2710 PWs) bands (ev): -1.6214 -1.6214 -1.3961 -1.3961 4.4387 4.4387 5.0486 5.0486 5.1850 5.1850 5.5069 5.5069 6.1276 6.1276 6.5510 6.5510 7.0296 7.0296 7.2581 7.2581 7.9543 7.9543 8.4816 8.4816 8.8803 8.8803 9.2936 9.2936 10.1767 10.1767 10.4048 10.4048 11.0139 11.0139 13.0359 13.0359 13.2756 13.2756 15.5649 15.5649 k = 0.5855 0.1717-0.4296 ( 2708 PWs) bands (ev): -1.6535 -1.6535 -1.4331 -1.4331 4.4893 4.4893 5.0479 5.0479 5.1734 5.1734 5.4997 5.4997 6.0845 6.0845 6.5129 6.5129 7.0376 7.0376 7.3313 7.3313 7.9816 7.9816 8.5043 8.5043 8.8851 8.8851 9.3068 9.3068 10.2075 10.2075 10.4634 10.4634 11.1097 11.1097 13.0981 13.0981 13.3060 13.3060 15.5617 15.5617 k = 0.5820 0.1706-0.4080 ( 2706 PWs) bands (ev): -1.6850 -1.6850 -1.4700 -1.4700 4.5408 4.5408 5.0454 5.0454 5.1629 5.1629 5.4949 5.4949 6.0414 6.0414 6.4728 6.4728 7.0473 7.0473 7.3960 7.3960 8.0190 8.0190 8.5278 8.5278 8.8922 8.8922 9.3199 9.3199 10.2284 10.2284 10.5240 10.5240 11.2066 11.2066 13.1535 13.1535 13.3502 13.3502 15.5598 15.5598 k = 0.5784 0.1696-0.3863 ( 2705 PWs) bands (ev): -1.7158 -1.7158 -1.5066 -1.5066 4.5926 4.5926 5.0416 5.0416 5.1535 5.1535 5.4920 5.4920 5.9985 5.9985 6.4320 6.4320 7.0584 7.0584 7.4499 7.4499 8.0663 8.0663 8.5515 8.5515 8.9026 8.9026 9.3329 9.3329 10.2411 10.2411 10.5870 10.5870 11.3042 11.3042 13.1936 13.1936 13.4144 13.4144 15.5601 15.5601 k = 0.5749 0.1685-0.3647 ( 2708 PWs) bands (ev): -1.7457 -1.7457 -1.5427 -1.5427 4.6442 4.6442 5.0374 5.0374 5.1453 5.1453 5.4903 5.4903 5.9565 5.9565 6.3914 6.3914 7.0701 7.0701 7.4929 7.4929 8.1214 8.1214 8.5748 8.5748 8.9173 8.9173 9.3457 9.3457 10.2484 10.2484 10.6521 10.6521 11.4017 11.4017 13.2179 13.2179 13.4966 13.4966 15.5636 15.5636 k = 0.5713 0.1675-0.3431 ( 2702 PWs) bands (ev): -1.7747 -1.7747 -1.5782 -1.5782 4.6946 4.6946 5.0337 5.0337 5.1383 5.1383 5.4890 5.4890 5.9158 5.9158 6.3518 6.3518 7.0819 7.0819 7.5269 7.5269 8.1803 8.1803 8.5970 8.5970 8.9373 8.9373 9.3585 9.3585 10.2528 10.2528 10.7189 10.7189 11.4989 11.4989 13.2309 13.2309 13.5895 13.5895 15.5715 15.5715 k = 0.5677 0.1664-0.3215 ( 2699 PWs) bands (ev): -1.8027 -1.8027 -1.6129 -1.6129 4.7428 4.7428 5.0314 5.0314 5.1328 5.1328 5.4876 5.4876 5.8768 5.8768 6.3135 6.3135 7.0934 7.0934 7.5543 7.5543 8.2387 8.2387 8.6170 8.6170 8.9632 8.9632 9.3716 9.3716 10.2574 10.2574 10.7872 10.7872 11.5954 11.5954 13.2361 13.2361 13.6867 13.6867 15.5851 15.5851 k = 0.5642 0.1654-0.2998 ( 2703 PWs) bands (ev): -1.8296 -1.8296 -1.6466 -1.6466 4.7874 4.7874 5.0313 5.0313 5.1291 5.1291 5.4854 5.4854 5.8401 5.8401 6.2770 6.2770 7.1043 7.1043 7.5776 7.5776 8.2930 8.2930 8.6337 8.6337 8.9943 8.9943 9.3857 9.3857 10.2651 10.2651 10.8570 10.8570 11.6910 11.6910 13.2352 13.2352 13.7838 13.7838 15.6057 15.6057 k = 0.5606 0.1643-0.2782 ( 2711 PWs) bands (ev): -1.8554 -1.8554 -1.6793 -1.6793 4.8267 4.8267 5.0343 5.0343 5.1282 5.1282 5.4817 5.4817 5.8063 5.8063 6.2425 6.2425 7.1142 7.1142 7.5987 7.5987 8.3411 8.3411 8.6464 8.6464 9.0284 9.0284 9.4009 9.4009 10.2789 10.2789 10.9283 10.9283 11.7853 11.7853 13.2289 13.2289 13.8771 13.8771 15.6343 15.6343 k = 0.5570 0.1633-0.2566 ( 2713 PWs) bands (ev): -1.8800 -1.8800 -1.7108 -1.7108 4.8587 4.8587 5.0403 5.0403 5.1313 5.1313 5.4759 5.4759 5.7761 5.7761 6.2104 6.2104 7.1232 7.1232 7.6191 7.6191 8.3825 8.3825 8.6547 8.6547 9.0623 9.0623 9.4172 9.4172 10.3022 10.3022 11.0011 11.0011 11.8781 11.8781 13.2175 13.2175 13.9637 13.9637 15.6717 15.6717 k = 0.5535 0.1623-0.2349 ( 2713 PWs) bands (ev): -1.9034 -1.9034 -1.7409 -1.7409 4.8828 4.8828 5.0478 5.0478 5.1405 5.1405 5.4678 5.4678 5.7500 5.7500 6.1806 6.1806 7.1309 7.1309 7.6396 7.6396 8.4175 8.4175 8.6587 8.6587 9.0925 9.0925 9.4337 9.4337 10.3380 10.3380 11.0756 11.0756 11.9692 11.9692 13.2012 13.2012 14.0413 14.0413 15.7175 15.7175 k = 0.5499 0.1612-0.2133 ( 2715 PWs) bands (ev): -1.9254 -1.9254 -1.7696 -1.7696 4.8997 4.8997 5.0541 5.0541 5.1565 5.1565 5.4574 5.4574 5.7286 5.7286 6.1534 6.1534 7.1374 7.1374 7.6610 7.6610 8.4470 8.4470 8.6588 8.6588 9.1169 9.1169 9.4484 9.4484 10.3882 10.3882 11.1519 11.1519 12.0581 12.0581 13.1801 13.1801 14.1085 14.1085 15.7698 15.7698 k = 0.5463 0.1602-0.1917 ( 2703 PWs) bands (ev): -1.9461 -1.9461 -1.7968 -1.7968 4.9115 4.9115 5.0581 5.0581 5.1775 5.1775 5.4451 5.4451 5.7122 5.7122 6.1288 6.1288 7.1428 7.1428 7.6834 7.6834 8.4719 8.4719 8.6552 8.6552 9.1350 9.1350 9.4592 9.4592 10.4537 10.4537 11.2304 11.2304 12.1445 12.1445 13.1544 13.1544 14.1644 14.1644 15.8243 15.8243 k = 0.5428 0.1591-0.1701 ( 2705 PWs) bands (ev): -1.9654 -1.9654 -1.8224 -1.8224 4.9203 4.9203 5.0600 5.0600 5.1995 5.1995 5.4321 5.4321 5.7010 5.7010 6.1068 6.1068 7.1471 7.1471 7.7070 7.7070 8.4931 8.4931 8.6483 8.6483 9.1476 9.1476 9.4645 9.4645 10.5332 10.5332 11.3113 11.3113 12.2278 12.2278 13.1244 13.1244 14.2092 14.2092 15.8724 15.8724 k = 0.5392 0.1581-0.1484 ( 2705 PWs) bands (ev): -1.9832 -1.9832 -1.8462 -1.8462 4.9277 4.9277 5.0609 5.0609 5.2180 5.2180 5.4202 5.4202 5.6950 5.6950 6.0873 6.0873 7.1504 7.1504 7.7318 7.7318 8.5113 8.5113 8.6383 8.6383 9.1562 9.1562 9.4637 9.4637 10.6242 10.6242 11.3948 11.3948 12.3073 12.3073 13.0903 13.0903 14.2438 14.2438 15.9003 15.9003 k = 0.5356 0.1570-0.1268 ( 2701 PWs) bands (ev): -1.9996 -1.9996 -1.8682 -1.8682 4.9349 4.9349 5.0612 5.0612 5.2293 5.2293 5.4116 5.4116 5.6940 5.6940 6.0700 6.0700 7.1529 7.1529 7.7576 7.7576 8.5268 8.5268 8.6258 8.6258 9.1620 9.1620 9.4573 9.4573 10.7232 10.7232 11.4814 11.4814 12.3822 12.3822 13.0525 13.0525 14.2692 14.2692 15.8919 15.8919 k = 0.5321 0.1560-0.1052 ( 2700 PWs) bands (ev): -2.0146 -2.0146 -1.8884 -1.8884 4.9423 4.9423 5.0614 5.0614 5.2312 5.2312 5.4073 5.4073 5.6978 5.6978 6.0548 6.0548 7.1548 7.1548 7.7841 7.7841 8.5396 8.5396 8.6114 8.6114 9.1665 9.1665 9.4462 9.4462 10.8262 10.8262 11.5711 11.5711 12.4515 12.4515 13.0116 13.0116 14.2869 14.2869 15.8421 15.8421 k = 0.5285 0.1549-0.0835 ( 2699 PWs) bands (ev): -2.0279 -2.0279 -1.9066 -1.9066 4.9503 4.9503 5.0616 5.0616 5.2243 5.2243 5.4067 5.4067 5.7060 5.7060 6.0415 6.0415 7.1561 7.1561 7.8110 7.8110 8.5487 8.5487 8.5968 8.5968 9.1705 9.1705 9.4316 9.4316 10.9295 10.9295 11.6643 11.6643 12.5140 12.5140 12.9680 12.9680 14.2984 14.2984 15.7637 15.7637 k = 0.5250 0.1539-0.0619 ( 2695 PWs) bands (ev): -2.0398 -2.0398 -1.9228 -1.9228 4.9593 4.9593 5.0620 5.0620 5.2108 5.2108 5.4080 5.4080 5.7178 5.7178 6.0297 6.0297 7.1569 7.1569 7.8379 7.8379 8.5501 8.5501 8.5869 8.5869 9.1748 9.1748 9.4144 9.4144 11.0294 11.0294 11.7608 11.7608 12.5685 12.5685 12.9227 12.9227 14.3052 14.3052 15.6719 15.6719 k = 0.5214 0.1529-0.0403 ( 2691 PWs) bands (ev): -2.0501 -2.0501 -1.9370 -1.9370 4.9693 4.9693 5.0625 5.0625 5.1933 5.1933 5.4094 5.4094 5.7321 5.7321 6.0193 6.0193 7.1575 7.1575 7.8642 7.8642 8.5393 8.5393 8.5867 8.5867 9.1799 9.1799 9.3956 9.3956 11.1229 11.1229 11.8599 11.8599 12.6133 12.6133 12.8763 12.8763 14.3084 14.3084 15.5768 15.5768 k = 0.5178 0.1518-0.0187 ( 2687 PWs) bands (ev): -2.0588 -2.0588 -1.9490 -1.9490 4.9803 4.9803 5.0632 5.0632 5.1737 5.1737 5.4102 5.4102 5.7475 5.7475 6.0101 6.0101 7.1578 7.1578 7.8891 7.8891 8.5223 8.5223 8.5913 8.5913 9.1861 9.1861 9.3762 9.3762 11.2070 11.2070 11.9603 11.9603 12.6468 12.6468 12.8302 12.8302 14.3093 14.3093 15.4854 15.4854 k = 0.5143 0.1508 0.0030 ( 2689 PWs) bands (ev): -2.0660 -2.0660 -1.9590 -1.9590 4.9921 4.9921 5.0641 5.0641 5.1534 5.1534 5.4103 5.4103 5.7627 5.7627 6.0020 6.0020 7.1580 7.1580 7.9118 7.9118 8.5044 8.5044 8.5965 8.5965 9.1934 9.1934 9.3570 9.3570 11.2794 11.2794 12.0598 12.0598 12.6660 12.6660 12.7875 12.7875 14.3088 14.3088 15.4030 15.4030 k = 0.5107 0.1497 0.0246 ( 2691 PWs) bands (ev): -2.0715 -2.0715 -1.9667 -1.9667 5.0044 5.0044 5.0654 5.0654 5.1335 5.1335 5.4098 5.4098 5.7764 5.7764 5.9951 5.9951 7.1581 7.1581 7.9313 7.9313 8.4879 8.4879 8.6009 8.6009 9.2015 9.2015 9.3390 9.3390 11.3381 11.3381 12.1551 12.1551 12.6644 12.6644 12.7557 12.7557 14.3078 14.3078 15.3340 15.3340 k = 0.5071 0.1487 0.0462 ( 2692 PWs) bands (ev): -2.0755 -2.0755 -1.9723 -1.9723 5.0162 5.0162 5.0675 5.0675 5.1148 5.1148 5.4092 5.4092 5.7873 5.7873 5.9898 5.9898 7.1582 7.1582 7.9464 7.9464 8.4748 8.4748 8.6042 8.6042 9.2097 9.2097 9.3235 9.3235 11.3815 11.3815 12.2410 12.2410 12.6382 12.6382 12.7418 12.7418 14.3068 14.3068 15.2821 15.2821 k = 0.5036 0.1476 0.0679 ( 2690 PWs) bands (ev): -2.0779 -2.0779 -1.9756 -1.9756 5.0256 5.0256 5.0710 5.0710 5.0990 5.0990 5.4087 5.4087 5.7943 5.7943 5.9863 5.9863 7.1582 7.1582 7.9561 7.9561 8.4662 8.4662 8.6062 8.6062 9.2162 9.2162 9.3124 9.3124 11.4082 11.4082 12.3074 12.3074 12.6036 12.6036 12.7379 12.7379 14.3061 14.3061 15.2499 15.2499 k = 0.5000 0.1466 0.0895 ( 2690 PWs) bands (ev): -2.0787 -2.0787 -1.9767 -1.9767 5.0294 5.0294 5.0743 5.0743 5.0909 5.0909 5.4085 5.4085 5.7968 5.7968 5.9851 5.9851 7.1582 7.1582 7.9594 7.9594 8.4632 8.4632 8.6069 8.6069 9.2188 9.2188 9.3082 9.3082 11.4172 11.4172 12.3348 12.3348 12.5865 12.5865 12.7371 12.7371 14.3059 14.3059 15.2390 15.2390 k = 0.5000-0.7795-0.4758 ( 2712 PWs) bands (ev): -1.2460 -1.2460 -0.7194 -0.7194 4.0330 4.0330 4.2761 4.2761 5.5530 5.5530 5.9662 5.9662 6.2406 6.2406 6.4836 6.4836 7.3308 7.3308 7.6617 7.6617 7.7134 7.7134 8.1505 8.1505 8.2072 8.2072 8.8553 8.8553 8.9524 8.9524 9.5113 9.5113 11.0951 11.0951 12.0763 12.0763 12.7310 12.7310 14.5207 14.5207 k = 0.5196-0.7703-0.4702 ( 2714 PWs) bands (ev): -1.2455 -1.2455 -0.7202 -0.7202 4.0309 4.0309 4.2797 4.2797 5.5522 5.5522 5.9647 5.9647 6.2416 6.2416 6.4829 6.4829 7.3288 7.3288 7.6580 7.6580 7.7193 7.7193 8.1511 8.1511 8.2088 8.2088 8.8549 8.8549 8.9536 8.9536 9.5083 9.5083 11.0888 11.0888 12.0819 12.0819 12.7333 12.7333 14.5273 14.5273 k = 0.5392-0.7611-0.4646 ( 2710 PWs) bands (ev): -1.2439 -1.2439 -0.7225 -0.7225 4.0251 4.0251 4.2903 4.2903 5.5497 5.5497 5.9603 5.9603 6.2446 6.2446 6.4811 6.4811 7.3229 7.3229 7.6504 7.6504 7.7332 7.7332 8.1528 8.1528 8.2137 8.2137 8.8538 8.8538 8.9571 8.9571 9.4994 9.4994 11.0703 11.0703 12.0983 12.0983 12.7405 12.7405 14.5470 14.5470 k = 0.5588-0.7520-0.4591 ( 2708 PWs) bands (ev): -1.2413 -1.2413 -0.7264 -0.7264 4.0167 4.0167 4.3066 4.3066 5.5456 5.5456 5.9529 5.9529 6.2496 6.2496 6.4784 6.4784 7.3135 7.3135 7.6431 7.6431 7.7504 7.7504 8.1554 8.1554 8.2219 8.2219 8.8522 8.8522 8.9626 8.9626 9.4852 9.4852 11.0398 11.0398 12.1251 12.1251 12.7528 12.7528 14.5791 14.5791 k = 0.5784-0.7428-0.4535 ( 2702 PWs) bands (ev): -1.2376 -1.2376 -0.7317 -0.7317 4.0069 4.0069 4.3274 4.3274 5.5402 5.5402 5.9422 5.9422 6.2566 6.2566 6.4751 6.4751 7.3008 7.3008 7.6377 7.6377 7.7685 7.7685 8.1589 8.1589 8.2333 8.2333 8.8507 8.8507 8.9700 8.9700 9.4662 9.4662 10.9980 10.9980 12.1615 12.1615 12.7711 12.7711 14.6225 14.6225 k = 0.5980-0.7337-0.4479 ( 2705 PWs) bands (ev): -1.2329 -1.2329 -0.7386 -0.7386 3.9967 3.9967 4.3515 4.3515 5.5337 5.5337 5.9282 5.9282 6.2653 6.2653 6.4718 6.4718 7.2855 7.2855 7.6346 7.6346 7.7859 7.7859 8.1631 8.1631 8.2479 8.2479 8.8495 8.8495 8.9788 8.9788 9.4433 9.4433 10.9456 10.9456 12.2065 12.2065 12.7958 12.7958 14.6762 14.6762 k = 0.6176-0.7245-0.4423 ( 2711 PWs) bands (ev): -1.2272 -1.2272 -0.7468 -0.7468 3.9869 3.9869 4.3778 4.3778 5.5262 5.5262 5.9109 5.9109 6.2757 6.2757 6.4690 6.4690 7.2681 7.2681 7.6335 7.6335 7.8020 7.8020 8.1680 8.1680 8.2652 8.2652 8.8491 8.8491 8.9891 8.9891 9.4175 9.4175 10.8835 10.8835 12.2591 12.2591 12.8277 12.8277 14.7386 14.7386 k = 0.6372-0.7153-0.4367 ( 2714 PWs) bands (ev): -1.2205 -1.2205 -0.7565 -0.7565 3.9780 3.9780 4.4056 4.4056 5.5181 5.5181 5.8905 5.8905 6.2873 6.2873 6.4673 6.4673 7.2491 7.2491 7.6342 7.6342 7.8162 7.8162 8.1733 8.1733 8.2843 8.2843 8.8497 8.8497 9.0009 9.0009 9.3900 9.3900 10.8127 10.8127 12.3182 12.3182 12.8671 12.8671 14.8084 14.8084 k = 0.6568-0.7062-0.4311 ( 2714 PWs) bands (ev): -1.2129 -1.2129 -0.7675 -0.7675 3.9705 3.9705 4.4342 4.4342 5.5095 5.5095 5.8674 5.8674 6.2996 6.2996 6.4672 6.4672 7.2290 7.2290 7.6362 7.6362 7.8282 7.8282 8.1793 8.1793 8.3042 8.3042 8.8514 8.8514 9.0145 9.0145 9.3620 9.3620 10.7344 10.7344 12.3827 12.3827 12.9142 12.9142 14.8843 14.8843 k = 0.6764-0.6970-0.4255 ( 2712 PWs) bands (ev): -1.2043 -1.2043 -0.7798 -0.7798 3.9646 3.9646 4.4631 4.4631 5.5007 5.5007 5.8420 5.8420 6.3121 6.3121 6.4690 6.4690 7.2083 7.2083 7.6391 7.6391 7.8380 7.8380 8.1857 8.1857 8.3238 8.3238 8.8539 8.8539 9.0303 9.0303 9.3348 9.3348 10.6496 10.6496 12.4515 12.4515 12.9692 12.9692 14.9649 14.9649 k = 0.6960-0.6879-0.4199 ( 2706 PWs) bands (ev): -1.1948 -1.1948 -0.7932 -0.7932 3.9604 3.9604 4.4918 4.4918 5.4920 5.4920 5.8149 5.8149 6.3242 6.3242 6.4732 6.4732 7.1873 7.1873 7.6426 7.6426 7.8457 7.8457 8.1925 8.1925 8.3417 8.3417 8.8569 8.8569 9.0492 9.0492 9.3098 9.3098 10.5593 10.5593 12.5237 12.5237 13.0320 13.0320 15.0487 15.0487 k = 0.7156-0.6787-0.4143 ( 2706 PWs) bands (ev): -1.1844 -1.1844 -0.8078 -0.8078 3.9580 3.9580 4.5199 4.5199 5.4834 5.4834 5.7866 5.7866 6.3355 6.3355 6.4798 6.4798 7.1663 7.1663 7.6464 7.6464 7.8513 7.8513 8.1999 8.1999 8.3567 8.3567 8.8596 8.8596 9.0717 9.0717 9.2882 9.2882 10.4648 10.4648 12.5980 12.5980 13.1022 13.1022 15.1341 15.1341 k = 0.7353-0.6695-0.4087 ( 2707 PWs) bands (ev): -1.1732 -1.1732 -0.8234 -0.8234 3.9574 3.9574 4.5469 4.5469 5.4752 5.4752 5.7579 5.7579 6.3458 6.3458 6.4887 6.4887 7.1454 7.1454 7.6504 7.6504 7.8550 7.8550 8.2077 8.2077 8.3680 8.3680 8.8612 8.8612 9.0983 9.0983 9.2719 9.2719 10.3669 10.3669 12.6735 12.6735 13.1795 13.1795 15.2191 15.2191 k = 0.7549-0.6604-0.4031 ( 2707 PWs) bands (ev): -1.1613 -1.1613 -0.8399 -0.8399 3.9585 3.9585 4.5725 4.5725 5.4674 5.4674 5.7292 5.7292 6.3550 6.3550 6.4996 6.4996 7.1250 7.1250 7.6542 7.6542 7.8571 7.8571 8.2159 8.2159 8.3752 8.3752 8.8612 8.8612 9.1276 9.1276 9.2632 9.2632 10.2667 10.2667 12.7489 12.7489 13.2636 13.2636 15.3004 15.3004 k = 0.7745-0.6512-0.3975 ( 2709 PWs) bands (ev): -1.1487 -1.1487 -0.8572 -0.8572 3.9613 3.9613 4.5963 4.5963 5.4603 5.4603 5.7012 5.7012 6.3633 6.3633 6.5119 6.5119 7.1050 7.1050 7.6580 7.6580 7.8575 7.8575 8.2244 8.2244 8.3780 8.3780 8.8596 8.8596 9.1550 9.1550 9.2672 9.2672 10.1650 10.1650 12.8232 12.8232 13.3539 13.3539 15.3733 15.3733 k = 0.7941-0.6420-0.3919 ( 2713 PWs) bands (ev): -1.1355 -1.1355 -0.8752 -0.8752 3.9656 3.9656 4.6182 4.6182 5.4538 5.4538 5.6743 5.6743 6.3708 6.3708 6.5252 6.5252 7.0857 7.0857 7.6615 7.6615 7.8565 7.8565 8.2333 8.2333 8.3768 8.3768 8.8567 8.8567 9.1732 9.1732 9.2908 9.2908 10.0627 10.0627 12.8950 12.8950 13.4497 13.4497 15.4319 15.4319 k = 0.8137-0.6329-0.3863 ( 2710 PWs) bands (ev): -1.1219 -1.1219 -0.8936 -0.8936 3.9713 3.9713 4.6378 4.6378 5.4480 5.4480 5.6491 5.6491 6.3779 6.3779 6.5387 6.5387 7.0670 7.0670 7.6648 7.6648 7.8542 7.8542 8.2425 8.2425 8.3720 8.3720 8.8532 8.8532 9.1811 9.1811 9.3340 9.3340 9.9607 9.9607 12.9632 12.9632 13.5505 13.5505 15.4728 15.4728 Writing output data file TePt.save init_run : 4.68s CPU 13.86s WALL ( 1 calls) electrons : 663.40s CPU 669.69s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.51s CPU 1.55s WALL ( 1 calls) Called by electrons: c_bands : 663.37s CPU 669.44s WALL ( 1 calls) v_of_rho : 0.18s CPU 1.03s WALL ( 1 calls) v_h : 0.01s CPU 0.01s WALL ( 1 calls) v_xc : 0.16s CPU 0.65s WALL ( 1 calls) newd : 0.66s CPU 0.73s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.13s WALL ( 309 calls) cegterg : 628.45s CPU 632.24s WALL ( 752 calls) Called by sum_band: Called by *egterg: h_psi : 435.66s CPU 443.62s WALL ( 13230 calls) s_psi : 26.01s CPU 26.54s WALL ( 13230 calls) g_psi : 0.43s CPU 0.45s WALL ( 12169 calls) cdiaghg : 128.03s CPU 125.54s WALL ( 12478 calls) cegterg:over : 33.98s CPU 31.01s WALL ( 12169 calls) cegterg:upda : 3.86s CPU 6.52s WALL ( 12169 calls) cegterg:last : 4.37s CPU 5.30s WALL ( 2297 calls) Called by h_psi: h_psi:vloc : 387.32s CPU 394.08s WALL ( 13230 calls) h_psi:vnl : 48.20s CPU 49.11s WALL ( 13230 calls) add_vuspsi : 16.98s CPU 20.19s WALL ( 13230 calls) General routines calbec : 31.17s CPU 28.83s WALL ( 13230 calls) fft : 0.47s CPU 1.48s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 352.07s CPU 355.36s WALL ( 1120832 calls) interpolate : 0.07s CPU 0.07s WALL ( 4 calls) davcio : 0.02s CPU 0.61s WALL ( 618 calls) Parallel routines fft_scatter : 162.95s CPU 162.16s WALL ( 1120855 calls) PWSCF : 11m41.74s CPU 12m52.73s WALL This run was terminated on: 2: 2:30 26May2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=