Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:14:45 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./SiSe2.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 56 56 16 1252 1252 189 Max 57 57 18 1256 1256 192 Sum 2035 2035 581 45129 45129 6865 bravais-lattice index = 14 lattice parameter (alat) = 12.1295 a.u. unit-cell volume = 1143.8159 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 176.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.129483 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.597350 celldm(5)= -0.558716 celldm(6)= 0.156066 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.156066 0.987747 0.000000 ) a(3) = ( -0.558716 -0.516482 0.648909 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.158002 0.735252 ) b(2) = ( 0.000000 1.012405 0.805797 ) b(3) = ( 0.000000 0.000000 1.541049 ) PseudoPot. # 1 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Se 6.00 78.96000 Se( 1.00) Si 4.00 28.08550 Si( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 313 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031949 k( 2) = ( -0.0091101 0.0106625 0.0146818), wk = 0.0031949 k( 3) = ( -0.0182202 0.0213250 0.0293635), wk = 0.0031949 k( 4) = ( -0.0273303 0.0319876 0.0440453), wk = 0.0031949 k( 5) = ( -0.0364404 0.0426501 0.0587271), wk = 0.0031949 k( 6) = ( -0.0455505 0.0533126 0.0734088), wk = 0.0031949 k( 7) = ( -0.0546606 0.0639751 0.0880906), wk = 0.0031949 k( 8) = ( -0.0637706 0.0746376 0.1027724), wk = 0.0031949 k( 9) = ( -0.0728807 0.0853002 0.1174541), wk = 0.0031949 k( 10) = ( -0.0819908 0.0959627 0.1321359), wk = 0.0031949 k( 11) = ( -0.0911009 0.1066252 0.1468177), wk = 0.0031949 k( 12) = ( -0.1002110 0.1172877 0.1614994), wk = 0.0031949 k( 13) = ( -0.1093211 0.1279502 0.1761812), wk = 0.0031949 k( 14) = ( -0.1184312 0.1386128 0.1908630), wk = 0.0031949 k( 15) = ( -0.1275413 0.1492753 0.2055447), wk = 0.0031949 k( 16) = ( -0.1366514 0.1599378 0.2202265), wk = 0.0031949 k( 17) = ( -0.1457615 0.1706003 0.2349083), wk = 0.0031949 k( 18) = ( -0.1548715 0.1812628 0.2495901), wk = 0.0031949 k( 19) = ( -0.1639816 0.1919254 0.2642718), wk = 0.0031949 k( 20) = ( -0.1730917 0.2025879 0.2789536), wk = 0.0031949 k( 21) = ( -0.1822018 0.2132504 0.2936354), wk = 0.0031949 k( 22) = ( -0.1913119 0.2239129 0.3083171), wk = 0.0031949 k( 23) = ( -0.2004220 0.2345754 0.3229989), wk = 0.0031949 k( 24) = ( -0.2095321 0.2452380 0.3376807), wk = 0.0031949 k( 25) = ( -0.2186422 0.2559005 0.3523624), wk = 0.0031949 k( 26) = ( -0.2277523 0.2665630 0.3670442), wk = 0.0031949 k( 27) = ( -0.2368624 0.2772255 0.3817260), wk = 0.0031949 k( 28) = ( -0.2459725 0.2878881 0.3964077), wk = 0.0031949 k( 29) = ( -0.2550826 0.2985506 0.4110895), wk = 0.0031949 k( 30) = ( -0.2641926 0.3092131 0.4257713), wk = 0.0031949 k( 31) = ( -0.2733027 0.3198756 0.4404530), wk = 0.0031949 k( 32) = ( -0.2824128 0.3305381 0.4551348), wk = 0.0031949 k( 33) = ( -0.2915229 0.3412006 0.4698166), wk = 0.0031949 k( 34) = ( -0.3006330 0.3518632 0.4844983), wk = 0.0031949 k( 35) = ( -0.3097431 0.3625257 0.4991801), wk = 0.0031949 k( 36) = ( -0.3188532 0.3731882 0.5138619), wk = 0.0031949 k( 37) = ( -0.3279633 0.3838507 0.5285436), wk = 0.0031949 k( 38) = ( -0.3370734 0.3945133 0.5432254), wk = 0.0031949 k( 39) = ( -0.3370734 0.3945133 0.5432254), wk = 0.0031949 k( 40) = ( -0.3279809 0.3838713 0.5565959), wk = 0.0031949 k( 41) = ( -0.3188884 0.3732294 0.5699665), wk = 0.0031949 k( 42) = ( -0.3097959 0.3625875 0.5833370), wk = 0.0031949 k( 43) = ( -0.3007034 0.3519456 0.5967075), wk = 0.0031949 k( 44) = ( -0.2916110 0.3413037 0.6100780), wk = 0.0031949 k( 45) = ( -0.2825185 0.3306618 0.6234485), wk = 0.0031949 k( 46) = ( -0.2734260 0.3200199 0.6368191), wk = 0.0031949 k( 47) = ( -0.2643335 0.3093780 0.6501896), wk = 0.0031949 k( 48) = ( -0.2552410 0.2987361 0.6635601), wk = 0.0031949 k( 49) = ( -0.2461485 0.2880942 0.6769306), wk = 0.0031949 k( 50) = ( -0.2370561 0.2774522 0.6903012), wk = 0.0031949 k( 51) = ( -0.2279636 0.2668103 0.7036717), wk = 0.0031949 k( 52) = ( -0.2188711 0.2561684 0.7170422), wk = 0.0031949 k( 53) = ( -0.2097786 0.2455265 0.7304127), wk = 0.0031949 k( 54) = ( -0.2006862 0.2348846 0.7437833), wk = 0.0031949 k( 55) = ( -0.1915937 0.2242427 0.7571538), wk = 0.0031949 k( 56) = ( -0.1825012 0.2136008 0.7705243), wk = 0.0031949 k( 57) = ( -0.1825012 0.2136008 0.7705243), wk = 0.0031949 k( 58) = ( -0.1694654 0.1983436 0.7705243), wk = 0.0031949 k( 59) = ( -0.1564296 0.1830864 0.7705243), wk = 0.0031949 k( 60) = ( -0.1433938 0.1678292 0.7705243), wk = 0.0031949 k( 61) = ( -0.1303580 0.1525720 0.7705243), wk = 0.0031949 k( 62) = ( -0.1173222 0.1373148 0.7705243), wk = 0.0031949 k( 63) = ( -0.1042864 0.1220576 0.7705243), wk = 0.0031949 k( 64) = ( -0.0912506 0.1068004 0.7705243), wk = 0.0031949 k( 65) = ( -0.0782148 0.0915432 0.7705243), wk = 0.0031949 k( 66) = ( -0.0651790 0.0762860 0.7705243), wk = 0.0031949 k( 67) = ( -0.0521432 0.0610288 0.7705243), wk = 0.0031949 k( 68) = ( -0.0391074 0.0457716 0.7705243), wk = 0.0031949 k( 69) = ( -0.0260716 0.0305144 0.7705243), wk = 0.0031949 k( 70) = ( -0.0130358 0.0152572 0.7705243), wk = 0.0031949 k( 71) = ( 0.0000000 0.0000000 0.7705243), wk = 0.0031949 k( 72) = ( 0.0000000 0.0000000 0.7705243), wk = 0.0031949 k( 73) = ( 0.0147059 0.0125648 0.7705243), wk = 0.0031949 k( 74) = ( 0.0294118 0.0251295 0.7705243), wk = 0.0031949 k( 75) = ( 0.0441177 0.0376943 0.7705243), wk = 0.0031949 k( 76) = ( 0.0588235 0.0502590 0.7705243), wk = 0.0031949 k( 77) = ( 0.0735294 0.0628238 0.7705243), wk = 0.0031949 k( 78) = ( 0.0882353 0.0753885 0.7705243), wk = 0.0031949 k( 79) = ( 0.1029412 0.0879533 0.7705243), wk = 0.0031949 k( 80) = ( 0.1176471 0.1005180 0.7705243), wk = 0.0031949 k( 81) = ( 0.1323529 0.1130828 0.7705243), wk = 0.0031949 k( 82) = ( 0.1470588 0.1256475 0.7705243), wk = 0.0031949 k( 83) = ( 0.1617647 0.1382123 0.7705243), wk = 0.0031949 k( 84) = ( 0.1764706 0.1507770 0.7705243), wk = 0.0031949 k( 85) = ( 0.1911765 0.1633418 0.7705243), wk = 0.0031949 k( 86) = ( 0.2058823 0.1759065 0.7705243), wk = 0.0031949 k( 87) = ( 0.2205882 0.1884713 0.7705243), wk = 0.0031949 k( 88) = ( 0.2352941 0.2010360 0.7705243), wk = 0.0031949 k( 89) = ( 0.2500000 0.2136008 0.7705243), wk = 0.0031949 k( 90) = ( 0.2500000 0.2136008 0.7705243), wk = 0.0031949 k( 91) = ( 0.2407407 0.2244379 0.7569085), wk = 0.0031949 k( 92) = ( 0.2314815 0.2352750 0.7432928), wk = 0.0031949 k( 93) = ( 0.2222222 0.2461121 0.7296770), wk = 0.0031949 k( 94) = ( 0.2129630 0.2569492 0.7160612), wk = 0.0031949 k( 95) = ( 0.2037037 0.2677863 0.7024454), wk = 0.0031949 k( 96) = ( 0.1944444 0.2786234 0.6888297), wk = 0.0031949 k( 97) = ( 0.1851852 0.2894605 0.6752139), wk = 0.0031949 k( 98) = ( 0.1759259 0.3002976 0.6615981), wk = 0.0031949 k( 99) = ( 0.1666667 0.3111348 0.6479824), wk = 0.0031949 k( 100) = ( 0.1574074 0.3219719 0.6343666), wk = 0.0031949 k( 101) = ( 0.1481482 0.3328090 0.6207508), wk = 0.0031949 k( 102) = ( 0.1388889 0.3436461 0.6071351), wk = 0.0031949 k( 103) = ( 0.1296296 0.3544832 0.5935193), wk = 0.0031949 k( 104) = ( 0.1203704 0.3653203 0.5799035), wk = 0.0031949 k( 105) = ( 0.1111111 0.3761574 0.5662877), wk = 0.0031949 k( 106) = ( 0.1018518 0.3869945 0.5526720), wk = 0.0031949 k( 107) = ( 0.0925926 0.3978316 0.5390562), wk = 0.0031949 k( 108) = ( 0.0833333 0.4086687 0.5254404), wk = 0.0031949 k( 109) = ( 0.0740741 0.4195058 0.5118247), wk = 0.0031949 k( 110) = ( 0.0648148 0.4303430 0.4982089), wk = 0.0031949 k( 111) = ( 0.0555556 0.4411801 0.4845931), wk = 0.0031949 k( 112) = ( 0.0462963 0.4520172 0.4709774), wk = 0.0031949 k( 113) = ( 0.0370370 0.4628543 0.4573616), wk = 0.0031949 k( 114) = ( 0.0277778 0.4736914 0.4437458), wk = 0.0031949 k( 115) = ( 0.0185185 0.4845285 0.4301300), wk = 0.0031949 k( 116) = ( 0.0092593 0.4953656 0.4165143), wk = 0.0031949 k( 117) = ( 0.0000000 0.5062027 0.4028985), wk = 0.0031949 k( 118) = ( 0.0000000 0.5062027 0.4028985), wk = 0.0031949 k( 119) = ( 0.0177407 0.5120811 0.3955129), wk = 0.0031949 k( 120) = ( 0.0354814 0.5179595 0.3881272), wk = 0.0031949 k( 121) = ( 0.0532221 0.5238379 0.3807416), wk = 0.0031949 k( 122) = ( 0.0709628 0.5297163 0.3733560), wk = 0.0031949 k( 123) = ( 0.0887035 0.5355947 0.3659704), wk = 0.0031949 k( 124) = ( 0.1064442 0.5414731 0.3585847), wk = 0.0031949 k( 125) = ( 0.1241849 0.5473514 0.3511991), wk = 0.0031949 k( 126) = ( 0.1419256 0.5532298 0.3438135), wk = 0.0031949 k( 127) = ( 0.1596663 0.5591082 0.3364278), wk = 0.0031949 k( 128) = ( 0.1774070 0.5649866 0.3290422), wk = 0.0031949 k( 129) = ( 0.1951477 0.5708650 0.3216566), wk = 0.0031949 k( 130) = ( 0.2128884 0.5767434 0.3142710), wk = 0.0031949 k( 131) = ( 0.2306292 0.5826218 0.3068853), wk = 0.0031949 k( 132) = ( 0.2483699 0.5885002 0.2994997), wk = 0.0031949 k( 133) = ( 0.2661106 0.5943786 0.2921141), wk = 0.0031949 k( 134) = ( 0.2838513 0.6002570 0.2847285), wk = 0.0031949 k( 135) = ( 0.3015920 0.6061354 0.2773428), wk = 0.0031949 k( 136) = ( 0.3193327 0.6120138 0.2699572), wk = 0.0031949 k( 137) = ( 0.3370734 0.6178922 0.2625716), wk = 0.0031949 k( 138) = ( 0.3370734 0.6178922 0.2625716), wk = 0.0031949 k( 139) = ( 0.3461248 0.6072982 0.2479843), wk = 0.0031949 k( 140) = ( 0.3551763 0.5967043 0.2333970), wk = 0.0031949 k( 141) = ( 0.3642278 0.5861104 0.2188096), wk = 0.0031949 k( 142) = ( 0.3732793 0.5755165 0.2042223), wk = 0.0031949 k( 143) = ( 0.3823308 0.5649225 0.1896350), wk = 0.0031949 k( 144) = ( 0.3913822 0.5543286 0.1750477), wk = 0.0031949 k( 145) = ( 0.4004337 0.5437347 0.1604604), wk = 0.0031949 k( 146) = ( 0.4094852 0.5331408 0.1458731), wk = 0.0031949 k( 147) = ( 0.4185367 0.5225469 0.1312858), wk = 0.0031949 k( 148) = ( 0.4275882 0.5119529 0.1166985), wk = 0.0031949 k( 149) = ( 0.4366396 0.5013590 0.1021112), wk = 0.0031949 k( 150) = ( 0.4456911 0.4907651 0.0875239), wk = 0.0031949 k( 151) = ( 0.4547426 0.4801712 0.0729366), wk = 0.0031949 k( 152) = ( 0.4637941 0.4695773 0.0583492), wk = 0.0031949 k( 153) = ( 0.4728456 0.4589833 0.0437619), wk = 0.0031949 k( 154) = ( 0.4818970 0.4483894 0.0291746), wk = 0.0031949 k( 155) = ( 0.4909485 0.4377955 0.0145873), wk = 0.0031949 k( 156) = ( 0.5000000 0.4272016 -0.0000000), wk = 0.0031949 k( 157) = ( 0.5000000 0.4272016 -0.0000000), wk = 0.0031949 k( 158) = ( 0.4848485 0.4142561 -0.0000000), wk = 0.0031949 k( 159) = ( 0.4696970 0.4013106 -0.0000000), wk = 0.0031949 k( 160) = ( 0.4545455 0.3883651 -0.0000000), wk = 0.0031949 k( 161) = ( 0.4393939 0.3754196 -0.0000000), wk = 0.0031949 k( 162) = ( 0.4242424 0.3624741 -0.0000000), wk = 0.0031949 k( 163) = ( 0.4090909 0.3495286 -0.0000000), wk = 0.0031949 k( 164) = ( 0.3939394 0.3365831 -0.0000000), wk = 0.0031949 k( 165) = ( 0.3787879 0.3236376 -0.0000000), wk = 0.0031949 k( 166) = ( 0.3636364 0.3106921 -0.0000000), wk = 0.0031949 k( 167) = ( 0.3484849 0.2977466 -0.0000000), wk = 0.0031949 k( 168) = ( 0.3333333 0.2848010 -0.0000000), wk = 0.0031949 k( 169) = ( 0.3181818 0.2718555 -0.0000000), wk = 0.0031949 k( 170) = ( 0.3030303 0.2589100 -0.0000000), wk = 0.0031949 k( 171) = ( 0.2878788 0.2459645 -0.0000000), wk = 0.0031949 k( 172) = ( 0.2727273 0.2330190 -0.0000000), wk = 0.0031949 k( 173) = ( 0.2575758 0.2200735 -0.0000000), wk = 0.0031949 k( 174) = ( 0.2424242 0.2071280 -0.0000000), wk = 0.0031949 k( 175) = ( 0.2272727 0.1941825 -0.0000000), wk = 0.0031949 k( 176) = ( 0.2121212 0.1812370 -0.0000000), wk = 0.0031949 k( 177) = ( 0.1969697 0.1682915 -0.0000000), wk = 0.0031949 k( 178) = ( 0.1818182 0.1553460 -0.0000000), wk = 0.0031949 k( 179) = ( 0.1666667 0.1424005 -0.0000000), wk = 0.0031949 k( 180) = ( 0.1515151 0.1294550 -0.0000000), wk = 0.0031949 k( 181) = ( 0.1363636 0.1165095 -0.0000000), wk = 0.0031949 k( 182) = ( 0.1212121 0.1035640 -0.0000000), wk = 0.0031949 k( 183) = ( 0.1060606 0.0906185 -0.0000000), wk = 0.0031949 k( 184) = ( 0.0909091 0.0776730 -0.0000000), wk = 0.0031949 k( 185) = ( 0.0757576 0.0647275 -0.0000000), wk = 0.0031949 k( 186) = ( 0.0606061 0.0517820 -0.0000000), wk = 0.0031949 k( 187) = ( 0.0454546 0.0388365 -0.0000000), wk = 0.0031949 k( 188) = ( 0.0303030 0.0258910 -0.0000000), wk = 0.0031949 k( 189) = ( 0.0151515 0.0129455 -0.0000000), wk = 0.0031949 k( 190) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031949 k( 191) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031949 k( 192) = ( 0.0095952 -0.0112303 0.0141098), wk = 0.0031949 k( 193) = ( 0.0191904 -0.0224606 0.0282196), wk = 0.0031949 k( 194) = ( 0.0287856 -0.0336909 0.0423294), wk = 0.0031949 k( 195) = ( 0.0383809 -0.0449213 0.0564392), wk = 0.0031949 k( 196) = ( 0.0479761 -0.0561516 0.0705490), wk = 0.0031949 k( 197) = ( 0.0575713 -0.0673819 0.0846588), wk = 0.0031949 k( 198) = ( 0.0671665 -0.0786122 0.0987686), wk = 0.0031949 k( 199) = ( 0.0767617 -0.0898425 0.1128784), wk = 0.0031949 k( 200) = ( 0.0863570 -0.1010728 0.1269882), wk = 0.0031949 k( 201) = ( 0.0959522 -0.1123032 0.1410980), wk = 0.0031949 k( 202) = ( 0.1055474 -0.1235335 0.1552078), wk = 0.0031949 k( 203) = ( 0.1151426 -0.1347638 0.1693176), wk = 0.0031949 k( 204) = ( 0.1247378 -0.1459941 0.1834274), wk = 0.0031949 k( 205) = ( 0.1343330 -0.1572244 0.1975372), wk = 0.0031949 k( 206) = ( 0.1439283 -0.1684547 0.2116470), wk = 0.0031949 k( 207) = ( 0.1535235 -0.1796851 0.2257568), wk = 0.0031949 k( 208) = ( 0.1631187 -0.1909154 0.2398666), wk = 0.0031949 k( 209) = ( 0.1727139 -0.2021457 0.2539764), wk = 0.0031949 k( 210) = ( 0.1823091 -0.2133760 0.2680862), wk = 0.0031949 k( 211) = ( 0.1919043 -0.2246063 0.2821959), wk = 0.0031949 k( 212) = ( 0.2014996 -0.2358366 0.2963057), wk = 0.0031949 k( 213) = ( 0.2110948 -0.2470669 0.3104156), wk = 0.0031949 k( 214) = ( 0.2206900 -0.2582973 0.3245254), wk = 0.0031949 k( 215) = ( 0.2302852 -0.2695276 0.3386351), wk = 0.0031949 k( 216) = ( 0.2398804 -0.2807579 0.3527449), wk = 0.0031949 k( 217) = ( 0.2494756 -0.2919882 0.3668547), wk = 0.0031949 k( 218) = ( 0.2590709 -0.3032185 0.3809645), wk = 0.0031949 k( 219) = ( 0.2686661 -0.3144488 0.3950743), wk = 0.0031949 k( 220) = ( 0.2782613 -0.3256792 0.4091841), wk = 0.0031949 k( 221) = ( 0.2878565 -0.3369095 0.4232939), wk = 0.0031949 k( 222) = ( 0.2974517 -0.3481398 0.4374037), wk = 0.0031949 k( 223) = ( 0.3070469 -0.3593701 0.4515135), wk = 0.0031949 k( 224) = ( 0.3166422 -0.3706004 0.4656233), wk = 0.0031949 k( 225) = ( 0.3262374 -0.3818307 0.4797331), wk = 0.0031949 k( 226) = ( 0.3358326 -0.3930611 0.4938429), wk = 0.0031949 k( 227) = ( 0.3454278 -0.4042914 0.5079527), wk = 0.0031949 k( 228) = ( 0.3454278 -0.4042914 0.5079527), wk = 0.0031949 k( 229) = ( 0.3535632 -0.3871708 0.5005671), wk = 0.0031949 k( 230) = ( 0.3616986 -0.3700503 0.4931815), wk = 0.0031949 k( 231) = ( 0.3698340 -0.3529297 0.4857958), wk = 0.0031949 k( 232) = ( 0.3779693 -0.3358092 0.4784102), wk = 0.0031949 k( 233) = ( 0.3861047 -0.3186887 0.4710246), wk = 0.0031949 k( 234) = ( 0.3942401 -0.3015681 0.4636390), wk = 0.0031949 k( 235) = ( 0.4023755 -0.2844476 0.4562533), wk = 0.0031949 k( 236) = ( 0.4105108 -0.2673271 0.4488677), wk = 0.0031949 k( 237) = ( 0.4186462 -0.2502065 0.4414821), wk = 0.0031949 k( 238) = ( 0.4267816 -0.2330860 0.4340964), wk = 0.0031949 k( 239) = ( 0.4349170 -0.2159654 0.4267108), wk = 0.0031949 k( 240) = ( 0.4430523 -0.1988449 0.4193252), wk = 0.0031949 k( 241) = ( 0.4511877 -0.1817244 0.4119396), wk = 0.0031949 k( 242) = ( 0.4593231 -0.1646038 0.4045539), wk = 0.0031949 k( 243) = ( 0.4674585 -0.1474833 0.3971683), wk = 0.0031949 k( 244) = ( 0.4755939 -0.1303627 0.3897827), wk = 0.0031949 k( 245) = ( 0.4837292 -0.1132422 0.3823971), wk = 0.0031949 k( 246) = ( 0.4918646 -0.0961217 0.3750114), wk = 0.0031949 k( 247) = ( 0.5000000 -0.0790011 0.3676258), wk = 0.0031949 k( 248) = ( 0.5000000 -0.0790011 0.3676258), wk = 0.0031949 k( 249) = ( 0.4910714 -0.0685511 0.3820150), wk = 0.0031949 k( 250) = ( 0.4821429 -0.0581010 0.3964043), wk = 0.0031949 k( 251) = ( 0.4732143 -0.0476509 0.4107935), wk = 0.0031949 k( 252) = ( 0.4642857 -0.0372009 0.4251827), wk = 0.0031949 k( 253) = ( 0.4553571 -0.0267508 0.4395720), wk = 0.0031949 k( 254) = ( 0.4464286 -0.0163007 0.4539612), wk = 0.0031949 k( 255) = ( 0.4375000 -0.0058506 0.4683504), wk = 0.0031949 k( 256) = ( 0.4285714 0.0045994 0.4827397), wk = 0.0031949 k( 257) = ( 0.4196429 0.0150495 0.4971289), wk = 0.0031949 k( 258) = ( 0.4107143 0.0254996 0.5115181), wk = 0.0031949 k( 259) = ( 0.4017857 0.0359496 0.5259074), wk = 0.0031949 k( 260) = ( 0.3928571 0.0463997 0.5402966), wk = 0.0031949 k( 261) = ( 0.3839286 0.0568498 0.5546858), wk = 0.0031949 k( 262) = ( 0.3750000 0.0672998 0.5690750), wk = 0.0031949 k( 263) = ( 0.3660714 0.0777499 0.5834643), wk = 0.0031949 k( 264) = ( 0.3571429 0.0882000 0.5978535), wk = 0.0031949 k( 265) = ( 0.3482143 0.0986500 0.6122427), wk = 0.0031949 k( 266) = ( 0.3392857 0.1091001 0.6266320), wk = 0.0031949 k( 267) = ( 0.3303571 0.1195502 0.6410212), wk = 0.0031949 k( 268) = ( 0.3214286 0.1300002 0.6554104), wk = 0.0031949 k( 269) = ( 0.3125000 0.1404503 0.6697997), wk = 0.0031949 k( 270) = ( 0.3035714 0.1509004 0.6841889), wk = 0.0031949 k( 271) = ( 0.2946429 0.1613504 0.6985781), wk = 0.0031949 k( 272) = ( 0.2857143 0.1718005 0.7129674), wk = 0.0031949 k( 273) = ( 0.2767857 0.1822506 0.7273566), wk = 0.0031949 k( 274) = ( 0.2678571 0.1927007 0.7417458), wk = 0.0031949 k( 275) = ( 0.2589286 0.2031507 0.7561351), wk = 0.0031949 k( 276) = ( 0.2500000 0.2136008 0.7705243), wk = 0.0031949 k( 277) = ( 0.1825012 -0.2136008 0.7705243), wk = 0.0031949 k( 278) = ( 0.1915527 -0.2241947 0.7559370), wk = 0.0031949 k( 279) = ( 0.2006042 -0.2347886 0.7413497), wk = 0.0031949 k( 280) = ( 0.2096556 -0.2453826 0.7267624), wk = 0.0031949 k( 281) = ( 0.2187071 -0.2559765 0.7121751), wk = 0.0031949 k( 282) = ( 0.2277586 -0.2665704 0.6975877), wk = 0.0031949 k( 283) = ( 0.2368101 -0.2771643 0.6830004), wk = 0.0031949 k( 284) = ( 0.2458615 -0.2877582 0.6684131), wk = 0.0031949 k( 285) = ( 0.2549130 -0.2983522 0.6538258), wk = 0.0031949 k( 286) = ( 0.2639645 -0.3089461 0.6392385), wk = 0.0031949 k( 287) = ( 0.2730160 -0.3195400 0.6246512), wk = 0.0031949 k( 288) = ( 0.2820675 -0.3301339 0.6100639), wk = 0.0031949 k( 289) = ( 0.2911189 -0.3407278 0.5954766), wk = 0.0031949 k( 290) = ( 0.3001704 -0.3513218 0.5808893), wk = 0.0031949 k( 291) = ( 0.3092219 -0.3619157 0.5663020), wk = 0.0031949 k( 292) = ( 0.3182734 -0.3725096 0.5517147), wk = 0.0031949 k( 293) = ( 0.3273249 -0.3831035 0.5371273), wk = 0.0031949 k( 294) = ( 0.3363763 -0.3936974 0.5225400), wk = 0.0031949 k( 295) = ( 0.3454278 -0.4042914 0.5079527), wk = 0.0031949 k( 296) = ( 0.6545722 0.2462891 0.2272989), wk = 0.0031949 k( 297) = ( 0.6454797 0.2569310 0.2139284), wk = 0.0031949 k( 298) = ( 0.6363872 0.2675729 0.2005578), wk = 0.0031949 k( 299) = ( 0.6272947 0.2782148 0.1871873), wk = 0.0031949 k( 300) = ( 0.6182023 0.2888567 0.1738168), wk = 0.0031949 k( 301) = ( 0.6091098 0.2994987 0.1604463), wk = 0.0031949 k( 302) = ( 0.6000173 0.3101406 0.1470757), wk = 0.0031949 k( 303) = ( 0.5909248 0.3207825 0.1337052), wk = 0.0031949 k( 304) = ( 0.5818323 0.3314244 0.1203347), wk = 0.0031949 k( 305) = ( 0.5727399 0.3420663 0.1069642), wk = 0.0031949 k( 306) = ( 0.5636474 0.3527082 0.0935937), wk = 0.0031949 k( 307) = ( 0.5545549 0.3633501 0.0802231), wk = 0.0031949 k( 308) = ( 0.5454624 0.3739920 0.0668526), wk = 0.0031949 k( 309) = ( 0.5363699 0.3846339 0.0534821), wk = 0.0031949 k( 310) = ( 0.5272774 0.3952759 0.0401116), wk = 0.0031949 k( 311) = ( 0.5181850 0.4059178 0.0267410), wk = 0.0031949 k( 312) = ( 0.5090925 0.4165597 0.0133705), wk = 0.0031949 k( 313) = ( 0.5000000 0.4272016 -0.0000000), wk = 0.0031949 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031949 k( 2) = ( -0.0091101 0.0091101 0.0091101), wk = 0.0031949 k( 3) = ( -0.0182202 0.0182202 0.0182202), wk = 0.0031949 k( 4) = ( -0.0273303 0.0273303 0.0273303), wk = 0.0031949 k( 5) = ( -0.0364404 0.0364404 0.0364404), wk = 0.0031949 k( 6) = ( -0.0455505 0.0455505 0.0455505), wk = 0.0031949 k( 7) = ( -0.0546606 0.0546606 0.0546605), wk = 0.0031949 k( 8) = ( -0.0637706 0.0637706 0.0637706), wk = 0.0031949 k( 9) = ( -0.0728807 0.0728807 0.0728807), wk = 0.0031949 k( 10) = ( -0.0819908 0.0819908 0.0819908), wk = 0.0031949 k( 11) = ( -0.0911009 0.0911009 0.0911009), wk = 0.0031949 k( 12) = ( -0.1002110 0.1002110 0.1002110), wk = 0.0031949 k( 13) = ( -0.1093211 0.1093211 0.1093211), wk = 0.0031949 k( 14) = ( -0.1184312 0.1184312 0.1184312), wk = 0.0031949 k( 15) = ( -0.1275413 0.1275413 0.1275413), wk = 0.0031949 k( 16) = ( -0.1366514 0.1366514 0.1366514), wk = 0.0031949 k( 17) = ( -0.1457615 0.1457615 0.1457615), wk = 0.0031949 k( 18) = ( -0.1548715 0.1548715 0.1548715), wk = 0.0031949 k( 19) = ( -0.1639816 0.1639816 0.1639816), wk = 0.0031949 k( 20) = ( -0.1730917 0.1730917 0.1730917), wk = 0.0031949 k( 21) = ( -0.1822018 0.1822018 0.1822018), wk = 0.0031949 k( 22) = ( -0.1913119 0.1913119 0.1913119), wk = 0.0031949 k( 23) = ( -0.2004220 0.2004220 0.2004220), wk = 0.0031949 k( 24) = ( -0.2095321 0.2095321 0.2095321), wk = 0.0031949 k( 25) = ( -0.2186422 0.2186422 0.2186422), wk = 0.0031949 k( 26) = ( -0.2277523 0.2277523 0.2277523), wk = 0.0031949 k( 27) = ( -0.2368624 0.2368624 0.2368624), wk = 0.0031949 k( 28) = ( -0.2459725 0.2459725 0.2459725), wk = 0.0031949 k( 29) = ( -0.2550826 0.2550826 0.2550826), wk = 0.0031949 k( 30) = ( -0.2641926 0.2641926 0.2641926), wk = 0.0031949 k( 31) = ( -0.2733027 0.2733027 0.2733027), wk = 0.0031949 k( 32) = ( -0.2824128 0.2824128 0.2824128), wk = 0.0031949 k( 33) = ( -0.2915229 0.2915229 0.2915229), wk = 0.0031949 k( 34) = ( -0.3006330 0.3006330 0.3006330), wk = 0.0031949 k( 35) = ( -0.3097431 0.3097431 0.3097431), wk = 0.0031949 k( 36) = ( -0.3188532 0.3188532 0.3188532), wk = 0.0031949 k( 37) = ( -0.3279633 0.3279633 0.3279633), wk = 0.0031949 k( 38) = ( -0.3370734 0.3370734 0.3370734), wk = 0.0031949 k( 39) = ( -0.3370734 0.3370734 0.3370734), wk = 0.0031949 k( 40) = ( -0.3279809 0.3279809 0.3461659), wk = 0.0031949 k( 41) = ( -0.3188884 0.3188884 0.3552583), wk = 0.0031949 k( 42) = ( -0.3097959 0.3097959 0.3643508), wk = 0.0031949 k( 43) = ( -0.3007034 0.3007034 0.3734433), wk = 0.0031949 k( 44) = ( -0.2916110 0.2916110 0.3825358), wk = 0.0031949 k( 45) = ( -0.2825185 0.2825185 0.3916283), wk = 0.0031949 k( 46) = ( -0.2734260 0.2734260 0.4007207), wk = 0.0031949 k( 47) = ( -0.2643335 0.2643335 0.4098132), wk = 0.0031949 k( 48) = ( -0.2552410 0.2552410 0.4189057), wk = 0.0031949 k( 49) = ( -0.2461485 0.2461486 0.4279982), wk = 0.0031949 k( 50) = ( -0.2370561 0.2370561 0.4370907), wk = 0.0031949 k( 51) = ( -0.2279636 0.2279636 0.4461831), wk = 0.0031949 k( 52) = ( -0.2188711 0.2188711 0.4552756), wk = 0.0031949 k( 53) = ( -0.2097786 0.2097786 0.4643681), wk = 0.0031949 k( 54) = ( -0.2006862 0.2006862 0.4734606), wk = 0.0031949 k( 55) = ( -0.1915937 0.1915937 0.4825531), wk = 0.0031949 k( 56) = ( -0.1825012 0.1825012 0.4916455), wk = 0.0031949 k( 57) = ( -0.1825012 0.1825012 0.4916455), wk = 0.0031949 k( 58) = ( -0.1694654 0.1694654 0.4922423), wk = 0.0031949 k( 59) = ( -0.1564296 0.1564296 0.4928390), wk = 0.0031949 k( 60) = ( -0.1433938 0.1433938 0.4934358), wk = 0.0031949 k( 61) = ( -0.1303580 0.1303580 0.4940325), wk = 0.0031949 k( 62) = ( -0.1173222 0.1173222 0.4946293), wk = 0.0031949 k( 63) = ( -0.1042864 0.1042864 0.4952260), wk = 0.0031949 k( 64) = ( -0.0912506 0.0912506 0.4958228), wk = 0.0031949 k( 65) = ( -0.0782148 0.0782148 0.4964195), wk = 0.0031949 k( 66) = ( -0.0651790 0.0651790 0.4970163), wk = 0.0031949 k( 67) = ( -0.0521432 0.0521432 0.4976130), wk = 0.0031949 k( 68) = ( -0.0391074 0.0391074 0.4982098), wk = 0.0031949 k( 69) = ( -0.0260716 0.0260716 0.4988065), wk = 0.0031949 k( 70) = ( -0.0130358 0.0130358 0.4994033), wk = 0.0031949 k( 71) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0031949 k( 72) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0031949 k( 73) = ( 0.0147059 0.0147059 0.4852941), wk = 0.0031949 k( 74) = ( 0.0294118 0.0294118 0.4705882), wk = 0.0031949 k( 75) = ( 0.0441177 0.0441177 0.4558823), wk = 0.0031949 k( 76) = ( 0.0588235 0.0588235 0.4411765), wk = 0.0031949 k( 77) = ( 0.0735294 0.0735294 0.4264706), wk = 0.0031949 k( 78) = ( 0.0882353 0.0882353 0.4117647), wk = 0.0031949 k( 79) = ( 0.1029412 0.1029412 0.3970588), wk = 0.0031949 k( 80) = ( 0.1176471 0.1176471 0.3823529), wk = 0.0031949 k( 81) = ( 0.1323529 0.1323529 0.3676471), wk = 0.0031949 k( 82) = ( 0.1470588 0.1470588 0.3529412), wk = 0.0031949 k( 83) = ( 0.1617647 0.1617647 0.3382353), wk = 0.0031949 k( 84) = ( 0.1764706 0.1764706 0.3235294), wk = 0.0031949 k( 85) = ( 0.1911765 0.1911765 0.3088235), wk = 0.0031949 k( 86) = ( 0.2058823 0.2058823 0.2941177), wk = 0.0031949 k( 87) = ( 0.2205882 0.2205882 0.2794118), wk = 0.0031949 k( 88) = ( 0.2352941 0.2352941 0.2647059), wk = 0.0031949 k( 89) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0031949 k( 90) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0031949 k( 91) = ( 0.2407407 0.2592593 0.2407407), wk = 0.0031949 k( 92) = ( 0.2314815 0.2685185 0.2314815), wk = 0.0031949 k( 93) = ( 0.2222222 0.2777778 0.2222222), wk = 0.0031949 k( 94) = ( 0.2129630 0.2870370 0.2129630), wk = 0.0031949 k( 95) = ( 0.2037037 0.2962963 0.2037037), wk = 0.0031949 k( 96) = ( 0.1944444 0.3055556 0.1944444), wk = 0.0031949 k( 97) = ( 0.1851852 0.3148148 0.1851852), wk = 0.0031949 k( 98) = ( 0.1759259 0.3240741 0.1759259), wk = 0.0031949 k( 99) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0031949 k( 100) = ( 0.1574074 0.3425926 0.1574074), wk = 0.0031949 k( 101) = ( 0.1481482 0.3518519 0.1481482), wk = 0.0031949 k( 102) = ( 0.1388889 0.3611111 0.1388889), wk = 0.0031949 k( 103) = ( 0.1296296 0.3703704 0.1296296), wk = 0.0031949 k( 104) = ( 0.1203704 0.3796296 0.1203704), wk = 0.0031949 k( 105) = ( 0.1111111 0.3888889 0.1111111), wk = 0.0031949 k( 106) = ( 0.1018518 0.3981482 0.1018518), wk = 0.0031949 k( 107) = ( 0.0925926 0.4074074 0.0925926), wk = 0.0031949 k( 108) = ( 0.0833333 0.4166667 0.0833333), wk = 0.0031949 k( 109) = ( 0.0740741 0.4259259 0.0740741), wk = 0.0031949 k( 110) = ( 0.0648148 0.4351852 0.0648148), wk = 0.0031949 k( 111) = ( 0.0555556 0.4444444 0.0555556), wk = 0.0031949 k( 112) = ( 0.0462963 0.4537037 0.0462963), wk = 0.0031949 k( 113) = ( 0.0370370 0.4629630 0.0370370), wk = 0.0031949 k( 114) = ( 0.0277778 0.4722222 0.0277778), wk = 0.0031949 k( 115) = ( 0.0185185 0.4814815 0.0185185), wk = 0.0031949 k( 116) = ( 0.0092593 0.4907407 0.0092593), wk = 0.0031949 k( 117) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0031949 k( 118) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0031949 k( 119) = ( 0.0177407 0.5085751 -0.0177407), wk = 0.0031949 k( 120) = ( 0.0354814 0.5171502 -0.0354814), wk = 0.0031949 k( 121) = ( 0.0532221 0.5257253 -0.0532221), wk = 0.0031949 k( 122) = ( 0.0709628 0.5343003 -0.0709628), wk = 0.0031949 k( 123) = ( 0.0887035 0.5428754 -0.0887035), wk = 0.0031949 k( 124) = ( 0.1064442 0.5514505 -0.1064442), wk = 0.0031949 k( 125) = ( 0.1241849 0.5600256 -0.1241849), wk = 0.0031949 k( 126) = ( 0.1419256 0.5686007 -0.1419256), wk = 0.0031949 k( 127) = ( 0.1596663 0.5771758 -0.1596663), wk = 0.0031949 k( 128) = ( 0.1774070 0.5857509 -0.1774070), wk = 0.0031949 k( 129) = ( 0.1951477 0.5943259 -0.1951477), wk = 0.0031949 k( 130) = ( 0.2128884 0.6029010 -0.2128884), wk = 0.0031949 k( 131) = ( 0.2306292 0.6114761 -0.2306292), wk = 0.0031949 k( 132) = ( 0.2483699 0.6200512 -0.2483699), wk = 0.0031949 k( 133) = ( 0.2661106 0.6286263 -0.2661106), wk = 0.0031949 k( 134) = ( 0.2838513 0.6372014 -0.2838513), wk = 0.0031949 k( 135) = ( 0.3015920 0.6457765 -0.3015920), wk = 0.0031949 k( 136) = ( 0.3193327 0.6543516 -0.3193327), wk = 0.0031949 k( 137) = ( 0.3370734 0.6629266 -0.3370734), wk = 0.0031949 k( 138) = ( 0.3370734 0.6629266 -0.3370734), wk = 0.0031949 k( 139) = ( 0.3461248 0.6538752 -0.3461249), wk = 0.0031949 k( 140) = ( 0.3551763 0.6448237 -0.3551763), wk = 0.0031949 k( 141) = ( 0.3642278 0.6357722 -0.3642278), wk = 0.0031949 k( 142) = ( 0.3732793 0.6267207 -0.3732793), wk = 0.0031949 k( 143) = ( 0.3823308 0.6176692 -0.3823308), wk = 0.0031949 k( 144) = ( 0.3913822 0.6086178 -0.3913822), wk = 0.0031949 k( 145) = ( 0.4004337 0.5995663 -0.4004337), wk = 0.0031949 k( 146) = ( 0.4094852 0.5905148 -0.4094852), wk = 0.0031949 k( 147) = ( 0.4185367 0.5814633 -0.4185367), wk = 0.0031949 k( 148) = ( 0.4275882 0.5724118 -0.4275882), wk = 0.0031949 k( 149) = ( 0.4366396 0.5633604 -0.4366396), wk = 0.0031949 k( 150) = ( 0.4456911 0.5543089 -0.4456911), wk = 0.0031949 k( 151) = ( 0.4547426 0.5452574 -0.4547426), wk = 0.0031949 k( 152) = ( 0.4637941 0.5362059 -0.4637941), wk = 0.0031949 k( 153) = ( 0.4728456 0.5271544 -0.4728456), wk = 0.0031949 k( 154) = ( 0.4818970 0.5181030 -0.4818970), wk = 0.0031949 k( 155) = ( 0.4909485 0.5090515 -0.4909485), wk = 0.0031949 k( 156) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0031949 k( 157) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0031949 k( 158) = ( 0.4848485 0.4848485 -0.4848485), wk = 0.0031949 k( 159) = ( 0.4696970 0.4696970 -0.4696970), wk = 0.0031949 k( 160) = ( 0.4545455 0.4545455 -0.4545455), wk = 0.0031949 k( 161) = ( 0.4393939 0.4393939 -0.4393939), wk = 0.0031949 k( 162) = ( 0.4242424 0.4242424 -0.4242424), wk = 0.0031949 k( 163) = ( 0.4090909 0.4090909 -0.4090909), wk = 0.0031949 k( 164) = ( 0.3939394 0.3939394 -0.3939394), wk = 0.0031949 k( 165) = ( 0.3787879 0.3787879 -0.3787879), wk = 0.0031949 k( 166) = ( 0.3636364 0.3636364 -0.3636364), wk = 0.0031949 k( 167) = ( 0.3484849 0.3484849 -0.3484849), wk = 0.0031949 k( 168) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0031949 k( 169) = ( 0.3181818 0.3181818 -0.3181818), wk = 0.0031949 k( 170) = ( 0.3030303 0.3030303 -0.3030303), wk = 0.0031949 k( 171) = ( 0.2878788 0.2878788 -0.2878788), wk = 0.0031949 k( 172) = ( 0.2727273 0.2727273 -0.2727273), wk = 0.0031949 k( 173) = ( 0.2575758 0.2575758 -0.2575758), wk = 0.0031949 k( 174) = ( 0.2424242 0.2424242 -0.2424242), wk = 0.0031949 k( 175) = ( 0.2272727 0.2272727 -0.2272727), wk = 0.0031949 k( 176) = ( 0.2121212 0.2121212 -0.2121212), wk = 0.0031949 k( 177) = ( 0.1969697 0.1969697 -0.1969697), wk = 0.0031949 k( 178) = ( 0.1818182 0.1818182 -0.1818182), wk = 0.0031949 k( 179) = ( 0.1666667 0.1666667 -0.1666667), wk = 0.0031949 k( 180) = ( 0.1515151 0.1515151 -0.1515151), wk = 0.0031949 k( 181) = ( 0.1363636 0.1363636 -0.1363636), wk = 0.0031949 k( 182) = ( 0.1212121 0.1212121 -0.1212121), wk = 0.0031949 k( 183) = ( 0.1060606 0.1060606 -0.1060606), wk = 0.0031949 k( 184) = ( 0.0909091 0.0909091 -0.0909091), wk = 0.0031949 k( 185) = ( 0.0757576 0.0757576 -0.0757576), wk = 0.0031949 k( 186) = ( 0.0606061 0.0606061 -0.0606061), wk = 0.0031949 k( 187) = ( 0.0454546 0.0454546 -0.0454546), wk = 0.0031949 k( 188) = ( 0.0303030 0.0303030 -0.0303030), wk = 0.0031949 k( 189) = ( 0.0151515 0.0151515 -0.0151515), wk = 0.0031949 k( 190) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031949 k( 191) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031949 k( 192) = ( 0.0095952 -0.0095952 0.0095952), wk = 0.0031949 k( 193) = ( 0.0191904 -0.0191904 0.0191904), wk = 0.0031949 k( 194) = ( 0.0287856 -0.0287856 0.0287856), wk = 0.0031949 k( 195) = ( 0.0383809 -0.0383809 0.0383809), wk = 0.0031949 k( 196) = ( 0.0479761 -0.0479761 0.0479761), wk = 0.0031949 k( 197) = ( 0.0575713 -0.0575713 0.0575713), wk = 0.0031949 k( 198) = ( 0.0671665 -0.0671665 0.0671665), wk = 0.0031949 k( 199) = ( 0.0767617 -0.0767617 0.0767617), wk = 0.0031949 k( 200) = ( 0.0863570 -0.0863570 0.0863570), wk = 0.0031949 k( 201) = ( 0.0959522 -0.0959522 0.0959522), wk = 0.0031949 k( 202) = ( 0.1055474 -0.1055474 0.1055474), wk = 0.0031949 k( 203) = ( 0.1151426 -0.1151426 0.1151426), wk = 0.0031949 k( 204) = ( 0.1247378 -0.1247378 0.1247378), wk = 0.0031949 k( 205) = ( 0.1343330 -0.1343330 0.1343330), wk = 0.0031949 k( 206) = ( 0.1439283 -0.1439283 0.1439283), wk = 0.0031949 k( 207) = ( 0.1535235 -0.1535235 0.1535235), wk = 0.0031949 k( 208) = ( 0.1631187 -0.1631187 0.1631187), wk = 0.0031949 k( 209) = ( 0.1727139 -0.1727139 0.1727139), wk = 0.0031949 k( 210) = ( 0.1823091 -0.1823091 0.1823091), wk = 0.0031949 k( 211) = ( 0.1919043 -0.1919043 0.1919043), wk = 0.0031949 k( 212) = ( 0.2014996 -0.2014996 0.2014996), wk = 0.0031949 k( 213) = ( 0.2110948 -0.2110948 0.2110948), wk = 0.0031949 k( 214) = ( 0.2206900 -0.2206900 0.2206900), wk = 0.0031949 k( 215) = ( 0.2302852 -0.2302852 0.2302852), wk = 0.0031949 k( 216) = ( 0.2398804 -0.2398804 0.2398804), wk = 0.0031949 k( 217) = ( 0.2494756 -0.2494757 0.2494757), wk = 0.0031949 k( 218) = ( 0.2590709 -0.2590709 0.2590709), wk = 0.0031949 k( 219) = ( 0.2686661 -0.2686661 0.2686661), wk = 0.0031949 k( 220) = ( 0.2782613 -0.2782613 0.2782613), wk = 0.0031949 k( 221) = ( 0.2878565 -0.2878565 0.2878565), wk = 0.0031949 k( 222) = ( 0.2974517 -0.2974517 0.2974517), wk = 0.0031949 k( 223) = ( 0.3070469 -0.3070470 0.3070470), wk = 0.0031949 k( 224) = ( 0.3166422 -0.3166422 0.3166422), wk = 0.0031949 k( 225) = ( 0.3262374 -0.3262374 0.3262374), wk = 0.0031949 k( 226) = ( 0.3358326 -0.3358326 0.3358326), wk = 0.0031949 k( 227) = ( 0.3454278 -0.3454278 0.3454278), wk = 0.0031949 k( 228) = ( 0.3454278 -0.3454278 0.3454278), wk = 0.0031949 k( 229) = ( 0.3535632 -0.3272474 0.3272474), wk = 0.0031949 k( 230) = ( 0.3616986 -0.3090670 0.3090670), wk = 0.0031949 k( 231) = ( 0.3698340 -0.2908866 0.2908866), wk = 0.0031949 k( 232) = ( 0.3779693 -0.2727062 0.2727062), wk = 0.0031949 k( 233) = ( 0.3861047 -0.2545258 0.2545258), wk = 0.0031949 k( 234) = ( 0.3942401 -0.2363454 0.2363454), wk = 0.0031949 k( 235) = ( 0.4023755 -0.2181649 0.2181649), wk = 0.0031949 k( 236) = ( 0.4105108 -0.1999845 0.1999845), wk = 0.0031949 k( 237) = ( 0.4186462 -0.1818041 0.1818041), wk = 0.0031949 k( 238) = ( 0.4267816 -0.1636237 0.1636237), wk = 0.0031949 k( 239) = ( 0.4349170 -0.1454433 0.1454433), wk = 0.0031949 k( 240) = ( 0.4430523 -0.1272629 0.1272629), wk = 0.0031949 k( 241) = ( 0.4511877 -0.1090825 0.1090825), wk = 0.0031949 k( 242) = ( 0.4593231 -0.0909021 0.0909021), wk = 0.0031949 k( 243) = ( 0.4674585 -0.0727216 0.0727217), wk = 0.0031949 k( 244) = ( 0.4755939 -0.0545412 0.0545412), wk = 0.0031949 k( 245) = ( 0.4837292 -0.0363608 0.0363608), wk = 0.0031949 k( 246) = ( 0.4918646 -0.0181804 0.0181804), wk = 0.0031949 k( 247) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0031949 k( 248) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0031949 k( 249) = ( 0.4910714 0.0089286 0.0089286), wk = 0.0031949 k( 250) = ( 0.4821429 0.0178571 0.0178571), wk = 0.0031949 k( 251) = ( 0.4732143 0.0267857 0.0267857), wk = 0.0031949 k( 252) = ( 0.4642857 0.0357143 0.0357143), wk = 0.0031949 k( 253) = ( 0.4553571 0.0446429 0.0446429), wk = 0.0031949 k( 254) = ( 0.4464286 0.0535714 0.0535714), wk = 0.0031949 k( 255) = ( 0.4375000 0.0625000 0.0625000), wk = 0.0031949 k( 256) = ( 0.4285714 0.0714286 0.0714286), wk = 0.0031949 k( 257) = ( 0.4196429 0.0803571 0.0803571), wk = 0.0031949 k( 258) = ( 0.4107143 0.0892857 0.0892857), wk = 0.0031949 k( 259) = ( 0.4017857 0.0982143 0.0982143), wk = 0.0031949 k( 260) = ( 0.3928571 0.1071429 0.1071429), wk = 0.0031949 k( 261) = ( 0.3839286 0.1160714 0.1160714), wk = 0.0031949 k( 262) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0031949 k( 263) = ( 0.3660714 0.1339286 0.1339286), wk = 0.0031949 k( 264) = ( 0.3571429 0.1428571 0.1428571), wk = 0.0031949 k( 265) = ( 0.3482143 0.1517857 0.1517857), wk = 0.0031949 k( 266) = ( 0.3392857 0.1607143 0.1607143), wk = 0.0031949 k( 267) = ( 0.3303571 0.1696429 0.1696429), wk = 0.0031949 k( 268) = ( 0.3214286 0.1785714 0.1785714), wk = 0.0031949 k( 269) = ( 0.3125000 0.1875000 0.1875000), wk = 0.0031949 k( 270) = ( 0.3035714 0.1964286 0.1964286), wk = 0.0031949 k( 271) = ( 0.2946429 0.2053571 0.2053571), wk = 0.0031949 k( 272) = ( 0.2857143 0.2142857 0.2142857), wk = 0.0031949 k( 273) = ( 0.2767857 0.2232143 0.2232143), wk = 0.0031949 k( 274) = ( 0.2678571 0.2321429 0.2321429), wk = 0.0031949 k( 275) = ( 0.2589286 0.2410714 0.2410714), wk = 0.0031949 k( 276) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0031949 k( 277) = ( 0.1825012 -0.1825012 0.5083545), wk = 0.0031949 k( 278) = ( 0.1915527 -0.1915527 0.4993030), wk = 0.0031949 k( 279) = ( 0.2006042 -0.2006042 0.4902515), wk = 0.0031949 k( 280) = ( 0.2096556 -0.2096556 0.4812000), wk = 0.0031949 k( 281) = ( 0.2187071 -0.2187071 0.4721485), wk = 0.0031949 k( 282) = ( 0.2277586 -0.2277586 0.4630971), wk = 0.0031949 k( 283) = ( 0.2368101 -0.2368101 0.4540456), wk = 0.0031949 k( 284) = ( 0.2458615 -0.2458615 0.4449941), wk = 0.0031949 k( 285) = ( 0.2549130 -0.2549130 0.4359426), wk = 0.0031949 k( 286) = ( 0.2639645 -0.2639645 0.4268911), wk = 0.0031949 k( 287) = ( 0.2730160 -0.2730160 0.4178397), wk = 0.0031949 k( 288) = ( 0.2820675 -0.2820675 0.4087882), wk = 0.0031949 k( 289) = ( 0.2911189 -0.2911189 0.3997367), wk = 0.0031949 k( 290) = ( 0.3001704 -0.3001704 0.3906852), wk = 0.0031949 k( 291) = ( 0.3092219 -0.3092219 0.3816337), wk = 0.0031949 k( 292) = ( 0.3182734 -0.3182734 0.3725823), wk = 0.0031949 k( 293) = ( 0.3273249 -0.3273249 0.3635308), wk = 0.0031949 k( 294) = ( 0.3363763 -0.3363763 0.3544793), wk = 0.0031949 k( 295) = ( 0.3454278 -0.3454278 0.3454278), wk = 0.0031949 k( 296) = ( 0.6545722 0.3454278 -0.3454278), wk = 0.0031949 k( 297) = ( 0.6454797 0.3545203 -0.3545203), wk = 0.0031949 k( 298) = ( 0.6363872 0.3636128 -0.3636128), wk = 0.0031949 k( 299) = ( 0.6272947 0.3727053 -0.3727053), wk = 0.0031949 k( 300) = ( 0.6182023 0.3817977 -0.3817977), wk = 0.0031949 k( 301) = ( 0.6091098 0.3908902 -0.3908902), wk = 0.0031949 k( 302) = ( 0.6000173 0.3999827 -0.3999827), wk = 0.0031949 k( 303) = ( 0.5909248 0.4090752 -0.4090752), wk = 0.0031949 k( 304) = ( 0.5818323 0.4181677 -0.4181677), wk = 0.0031949 k( 305) = ( 0.5727399 0.4272602 -0.4272602), wk = 0.0031949 k( 306) = ( 0.5636474 0.4363526 -0.4363526), wk = 0.0031949 k( 307) = ( 0.5545549 0.4454451 -0.4454451), wk = 0.0031949 k( 308) = ( 0.5454624 0.4545376 -0.4545376), wk = 0.0031949 k( 309) = ( 0.5363699 0.4636301 -0.4636301), wk = 0.0031949 k( 310) = ( 0.5272774 0.4727226 -0.4727226), wk = 0.0031949 k( 311) = ( 0.5181850 0.4818150 -0.4818150), wk = 0.0031949 k( 312) = ( 0.5090925 0.4909075 -0.4909075), wk = 0.0031949 k( 313) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0031949 Dense grid: 45129 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 320, 40) NL pseudopotentials 0.30 Mb ( 160, 124) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1253) G-vector shells 0.01 Mb ( 1100) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.78 Mb ( 320, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.15 Mb ( 124, 2, 40) The potential is recalculated from file : ./SiSe2.save/charge-density.dat Starting wfc are 48 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.3 secs Computing kpt #: 2 total cpu time spent up to now is 2.8 secs Computing kpt #: 3 total cpu time spent up to now is 3.2 secs Computing kpt #: 4 total cpu time spent up to now is 3.7 secs Computing kpt #: 5 total cpu time spent up to now is 4.2 secs Computing kpt #: 6 total cpu time spent up to now is 4.7 secs Computing kpt #: 7 total cpu time spent up to now is 5.2 secs Computing kpt #: 8 total cpu time spent up to now is 5.7 secs Computing kpt #: 9 total cpu time spent up to now is 6.2 secs Computing kpt #: 10 total cpu time spent up to now is 6.8 secs Computing kpt #: 11 total cpu time spent up to now is 7.3 secs Computing kpt #: 12 total cpu time spent up to now is 7.8 secs Computing kpt #: 13 total cpu time spent up to now is 8.3 secs Computing kpt #: 14 total cpu time spent up to now is 8.8 secs Computing kpt #: 15 total cpu time spent up to now is 9.2 secs Computing kpt #: 16 total cpu time spent up to now is 9.8 secs Computing kpt #: 17 total cpu time spent up to now is 10.2 secs Computing kpt #: 18 total cpu time spent up to now is 10.7 secs Computing kpt #: 19 total cpu time spent up to now is 11.1 secs Computing kpt #: 20 total cpu time spent up to now is 11.5 secs Computing kpt #: 21 total cpu time spent up to now is 11.9 secs Computing kpt #: 22 total cpu time spent up to now is 12.4 secs Computing kpt #: 23 total cpu time spent up to now is 12.8 secs Computing kpt #: 24 total cpu time spent up to now is 13.2 secs Computing kpt #: 25 total cpu time spent up to now is 13.7 secs Computing kpt #: 26 total cpu time spent up to now is 14.1 secs Computing kpt #: 27 total cpu time spent up to now is 14.5 secs Computing kpt #: 28 total cpu time spent up to now is 14.9 secs Computing kpt #: 29 total cpu time spent up to now is 15.4 secs Computing kpt #: 30 total cpu time spent up to now is 15.8 secs Computing kpt #: 31 total cpu time spent up to now is 16.2 secs Computing kpt #: 32 total cpu time spent up to now is 16.7 secs Computing kpt #: 33 total cpu time spent up to now is 17.1 secs Computing kpt #: 34 total cpu time spent up to now is 17.5 secs Computing kpt #: 35 total cpu time spent up to now is 17.9 secs Computing kpt #: 36 total cpu time spent up to now is 18.4 secs Computing kpt #: 37 total cpu time spent up to now is 18.8 secs Computing kpt #: 38 total cpu time spent up to now is 19.2 secs Computing kpt #: 39 total cpu time spent up to now is 19.6 secs Computing kpt #: 40 total cpu time spent up to now is 20.0 secs Computing kpt #: 41 total cpu time spent up to now is 20.4 secs Computing kpt #: 42 total cpu time spent up to now is 20.9 secs Computing kpt #: 43 total cpu time spent up to now is 21.3 secs Computing kpt #: 44 total cpu time spent up to now is 21.7 secs Computing kpt #: 45 total cpu time spent up to now is 22.2 secs Computing kpt #: 46 total cpu time spent up to now is 22.6 secs Computing kpt #: 47 total cpu time spent up to now is 23.0 secs Computing kpt #: 48 total cpu time spent up to now is 23.4 secs Computing kpt #: 49 total cpu time spent up to now is 23.9 secs Computing kpt #: 50 total cpu time spent up to now is 24.3 secs Computing kpt #: 51 total cpu time spent up to now is 24.7 secs Computing kpt #: 52 total cpu time spent up to now is 25.1 secs Computing kpt #: 53 total cpu time spent up to now is 25.6 secs Computing kpt #: 54 total cpu time spent up to now is 26.0 secs Computing kpt #: 55 total cpu time spent up to now is 26.4 secs Computing kpt #: 56 total cpu time spent up to now is 26.9 secs Computing kpt #: 57 total cpu time spent up to now is 27.3 secs Computing kpt #: 58 total cpu time spent up to now is 27.7 secs Computing kpt #: 59 total cpu time spent up to now is 28.2 secs Computing kpt #: 60 total cpu time spent up to now is 28.6 secs Computing kpt #: 61 total cpu time spent up to now is 29.0 secs Computing kpt #: 62 total cpu time spent up to now is 29.5 secs Computing kpt #: 63 total cpu time spent up to now is 29.9 secs Computing kpt #: 64 total cpu time spent up to now is 30.3 secs Computing kpt #: 65 total cpu time spent up to now is 30.7 secs Computing kpt #: 66 total cpu time spent up to now is 31.2 secs Computing kpt #: 67 total cpu time spent up to now is 31.6 secs Computing kpt #: 68 total cpu time spent up to now is 32.0 secs Computing kpt #: 69 total cpu time spent up to now is 32.5 secs Computing kpt #: 70 total cpu time spent up to now is 32.9 secs Computing kpt #: 71 total cpu time spent up to now is 33.3 secs Computing kpt #: 72 total cpu time spent up to now is 33.7 secs Computing kpt #: 73 total cpu time spent up to now is 34.1 secs Computing kpt #: 74 total cpu time spent up to now is 34.6 secs Computing kpt #: 75 total cpu time spent up to now is 35.0 secs Computing kpt #: 76 total cpu time spent up to now is 35.4 secs Computing kpt #: 77 total cpu time spent up to now is 35.8 secs Computing kpt #: 78 total cpu time spent up to now is 36.3 secs Computing kpt #: 79 total cpu time spent up to now is 36.8 secs Computing kpt #: 80 total cpu time spent up to now is 37.2 secs Computing kpt #: 81 total cpu time spent up to now is 37.6 secs Computing kpt #: 82 total cpu time spent up to now is 38.1 secs Computing kpt #: 83 total cpu time spent up to now is 38.5 secs Computing kpt #: 84 total cpu time spent up to now is 38.9 secs Computing kpt #: 85 total cpu time spent up to now is 39.3 secs Computing kpt #: 86 total cpu time spent up to now is 39.7 secs Computing kpt #: 87 total cpu time spent up to now is 40.1 secs Computing kpt #: 88 total cpu time spent up to now is 40.5 secs Computing kpt #: 89 total cpu time spent up to now is 41.0 secs Computing kpt #: 90 total cpu time spent up to now is 41.4 secs Computing kpt #: 91 total cpu time spent up to now is 41.8 secs Computing kpt #: 92 total cpu time spent up to now is 42.2 secs Computing kpt #: 93 total cpu time spent up to now is 42.6 secs Computing kpt #: 94 total cpu time spent up to now is 43.0 secs Computing kpt #: 95 total cpu time spent up to now is 43.4 secs Computing kpt #: 96 total cpu time spent up to now is 43.9 secs Computing kpt #: 97 total cpu time spent up to now is 44.3 secs Computing kpt #: 98 total cpu time spent up to now is 44.7 secs Computing kpt #: 99 total cpu time spent up to now is 45.1 secs Computing kpt #: 100 total cpu time spent up to now is 45.5 secs Computing kpt #: 101 total cpu time spent up to now is 46.0 secs Computing kpt #: 102 total cpu time spent up to now is 46.4 secs Computing kpt #: 103 total cpu time spent up to now is 46.8 secs Computing kpt #: 104 total cpu time spent up to now is 47.2 secs Computing kpt #: 105 total cpu time spent up to now is 47.7 secs Computing kpt #: 106 total cpu time spent up to now is 48.1 secs Computing kpt #: 107 total cpu time spent up to now is 48.5 secs Computing kpt #: 108 total cpu time spent up to now is 49.0 secs Computing kpt #: 109 total cpu time spent up to now is 49.4 secs Computing kpt #: 110 total cpu time spent up to now is 49.8 secs Computing kpt #: 111 total cpu time spent up to now is 50.3 secs Computing kpt #: 112 total cpu time spent up to now is 50.7 secs Computing kpt #: 113 total cpu time spent up to now is 51.1 secs Computing kpt #: 114 total cpu time spent up to now is 51.6 secs Computing kpt #: 115 total cpu time spent up to now is 52.0 secs Computing kpt #: 116 total cpu time spent up to now is 52.4 secs Computing kpt #: 117 total cpu time spent up to now is 52.9 secs Computing kpt #: 118 total cpu time spent up to now is 53.3 secs Computing kpt #: 119 total cpu time spent up to now is 53.7 secs Computing kpt #: 120 total cpu time spent up to now is 54.2 secs Computing kpt #: 121 total cpu time spent up to now is 54.6 secs Computing kpt #: 122 total cpu time spent up to now is 55.1 secs Computing kpt #: 123 total cpu time spent up to now is 55.5 secs Computing kpt #: 124 total cpu time spent up to now is 55.9 secs Computing kpt #: 125 total cpu time spent up to now is 56.4 secs Computing kpt #: 126 total cpu time spent up to now is 56.8 secs Computing kpt #: 127 total cpu time spent up to now is 57.2 secs Computing kpt #: 128 total cpu time spent up to now is 57.7 secs Computing kpt #: 129 total cpu time spent up to now is 58.1 secs Computing kpt #: 130 total cpu time spent up to now is 58.5 secs Computing kpt #: 131 total cpu time spent up to now is 59.0 secs Computing kpt #: 132 total cpu time spent up to now is 59.4 secs Computing kpt #: 133 total cpu time spent up to now is 59.8 secs Computing kpt #: 134 total cpu time spent up to now is 60.2 secs Computing kpt #: 135 total cpu time spent up to now is 60.7 secs Computing kpt #: 136 total cpu time spent up to now is 61.1 secs Computing kpt #: 137 total cpu time spent up to now is 61.5 secs Computing kpt #: 138 total cpu time spent up to now is 61.9 secs Computing kpt #: 139 total cpu time spent up to now is 62.3 secs Computing kpt #: 140 total cpu time spent up to now is 62.7 secs Computing kpt #: 141 total cpu time spent up to now is 63.1 secs Computing kpt #: 142 total cpu time spent up to now is 63.6 secs Computing kpt #: 143 total cpu time spent up to now is 64.1 secs Computing kpt #: 144 total cpu time spent up to now is 64.7 secs Computing kpt #: 145 total cpu time spent up to now is 65.2 secs Computing kpt #: 146 total cpu time spent up to now is 65.7 secs Computing kpt #: 147 total cpu time spent up to now is 66.3 secs Computing kpt #: 148 total cpu time spent up to now is 66.8 secs Computing kpt #: 149 total cpu time spent up to now is 67.3 secs Computing kpt #: 150 total cpu time spent up to now is 67.8 secs Computing kpt #: 151 total cpu time spent up to now is 68.4 secs Computing kpt #: 152 total cpu time spent up to now is 68.9 secs Computing kpt #: 153 total cpu time spent up to now is 69.4 secs Computing kpt #: 154 total cpu time spent up to now is 70.0 secs Computing kpt #: 155 total cpu time spent up to now is 70.5 secs Computing kpt #: 156 total cpu time spent up to now is 71.2 secs Computing kpt #: 157 total cpu time spent up to now is 71.8 secs Computing kpt #: 158 total cpu time spent up to now is 72.4 secs Computing kpt #: 159 total cpu time spent up to now is 72.9 secs Computing kpt #: 160 total cpu time spent up to now is 73.4 secs Computing kpt #: 161 total cpu time spent up to now is 74.0 secs Computing kpt #: 162 total cpu time spent up to now is 74.5 secs Computing kpt #: 163 total cpu time spent up to now is 75.0 secs Computing kpt #: 164 total cpu time spent up to now is 75.4 secs Computing kpt #: 165 total cpu time spent up to now is 76.0 secs Computing kpt #: 166 total cpu time spent up to now is 76.5 secs Computing kpt #: 167 total cpu time spent up to now is 77.0 secs Computing kpt #: 168 total cpu time spent up to now is 77.6 secs Computing kpt #: 169 total cpu time spent up to now is 78.1 secs Computing kpt #: 170 total cpu time spent up to now is 78.6 secs Computing kpt #: 171 total cpu time spent up to now is 79.1 secs Computing kpt #: 172 total cpu time spent up to now is 79.5 secs Computing kpt #: 173 total cpu time spent up to now is 79.9 secs Computing kpt #: 174 total cpu time spent up to now is 80.4 secs Computing kpt #: 175 total cpu time spent up to now is 80.8 secs Computing kpt #: 176 total cpu time spent up to now is 81.2 secs Computing kpt #: 177 total cpu time spent up to now is 81.7 secs Computing kpt #: 178 total cpu time spent up to now is 82.1 secs Computing kpt #: 179 total cpu time spent up to now is 82.5 secs Computing kpt #: 180 total cpu time spent up to now is 83.0 secs Computing kpt #: 181 total cpu time spent up to now is 83.4 secs Computing kpt #: 182 total cpu time spent up to now is 83.8 secs Computing kpt #: 183 total cpu time spent up to now is 84.2 secs Computing kpt #: 184 total cpu time spent up to now is 84.7 secs Computing kpt #: 185 total cpu time spent up to now is 85.1 secs Computing kpt #: 186 total cpu time spent up to now is 85.6 secs Computing kpt #: 187 total cpu time spent up to now is 86.1 secs Computing kpt #: 188 total cpu time spent up to now is 86.6 secs Computing kpt #: 189 total cpu time spent up to now is 87.0 secs Computing kpt #: 190 total cpu time spent up to now is 87.5 secs Computing kpt #: 191 total cpu time spent up to now is 87.9 secs Computing kpt #: 192 total cpu time spent up to now is 88.4 secs Computing kpt #: 193 total cpu time spent up to now is 88.9 secs Computing kpt #: 194 total cpu time spent up to now is 89.4 secs Computing kpt #: 195 total cpu time spent up to now is 89.9 secs Computing kpt #: 196 total cpu time spent up to now is 90.3 secs Computing kpt #: 197 total cpu time spent up to now is 90.8 secs Computing kpt #: 198 total cpu time spent up to now is 91.3 secs Computing kpt #: 199 total cpu time spent up to now is 91.7 secs Computing kpt #: 200 total cpu time spent up to now is 92.2 secs Computing kpt #: 201 total cpu time spent up to now is 92.7 secs Computing kpt #: 202 total cpu time spent up to now is 93.1 secs Computing kpt #: 203 total cpu time spent up to now is 93.6 secs Computing kpt #: 204 total cpu time spent up to now is 94.0 secs Computing kpt #: 205 total cpu time spent up to now is 94.5 secs Computing kpt #: 206 total cpu time spent up to now is 94.9 secs Computing kpt #: 207 total cpu time spent up to now is 95.4 secs Computing kpt #: 208 total cpu time spent up to now is 95.8 secs Computing kpt #: 209 total cpu time spent up to now is 96.3 secs Computing kpt #: 210 total cpu time spent up to now is 96.7 secs Computing kpt #: 211 total cpu time spent up to now is 97.2 secs Computing kpt #: 212 total cpu time spent up to now is 97.6 secs Computing kpt #: 213 total cpu time spent up to now is 98.1 secs Computing kpt #: 214 total cpu time spent up to now is 98.5 secs Computing kpt #: 215 total cpu time spent up to now is 98.9 secs Computing kpt #: 216 total cpu time spent up to now is 99.4 secs Computing kpt #: 217 total cpu time spent up to now is 99.9 secs Computing kpt #: 218 total cpu time spent up to now is 100.3 secs Computing kpt #: 219 total cpu time spent up to now is 100.9 secs Computing kpt #: 220 total cpu time spent up to now is 101.4 secs Computing kpt #: 221 total cpu time spent up to now is 102.0 secs Computing kpt #: 222 total cpu time spent up to now is 102.5 secs Computing kpt #: 223 total cpu time spent up to now is 103.1 secs Computing kpt #: 224 total cpu time spent up to now is 103.6 secs Computing kpt #: 225 total cpu time spent up to now is 104.2 secs Computing kpt #: 226 total cpu time spent up to now is 104.7 secs Computing kpt #: 227 total cpu time spent up to now is 105.3 secs Computing kpt #: 228 total cpu time spent up to now is 105.8 secs Computing kpt #: 229 total cpu time spent up to now is 106.9 secs Computing kpt #: 230 total cpu time spent up to now is 107.4 secs Computing kpt #: 231 total cpu time spent up to now is 108.0 secs Computing kpt #: 232 total cpu time spent up to now is 108.5 secs Computing kpt #: 233 total cpu time spent up to now is 109.0 secs Computing kpt #: 234 total cpu time spent up to now is 109.6 secs Computing kpt #: 235 total cpu time spent up to now is 110.1 secs Computing kpt #: 236 total cpu time spent up to now is 110.7 secs Computing kpt #: 237 total cpu time spent up to now is 111.2 secs Computing kpt #: 238 total cpu time spent up to now is 111.8 secs Computing kpt #: 239 total cpu time spent up to now is 112.3 secs Computing kpt #: 240 total cpu time spent up to now is 112.9 secs Computing kpt #: 241 total cpu time spent up to now is 113.4 secs Computing kpt #: 242 total cpu time spent up to now is 114.0 secs Computing kpt #: 243 total cpu time spent up to now is 114.5 secs Computing kpt #: 244 total cpu time spent up to now is 115.0 secs Computing kpt #: 245 total cpu time spent up to now is 115.5 secs Computing kpt #: 246 total cpu time spent up to now is 115.9 secs Computing kpt #: 247 total cpu time spent up to now is 116.4 secs Computing kpt #: 248 total cpu time spent up to now is 116.8 secs Computing kpt #: 249 total cpu time spent up to now is 117.3 secs Computing kpt #: 250 total cpu time spent up to now is 117.8 secs Computing kpt #: 251 total cpu time spent up to now is 118.3 secs Computing kpt #: 252 total cpu time spent up to now is 118.8 secs Computing kpt #: 253 total cpu time spent up to now is 119.2 secs Computing kpt #: 254 total cpu time spent up to now is 119.7 secs Computing kpt #: 255 total cpu time spent up to now is 120.2 secs Computing kpt #: 256 total cpu time spent up to now is 120.6 secs Computing kpt #: 257 total cpu time spent up to now is 121.1 secs Computing kpt #: 258 total cpu time spent up to now is 121.5 secs Computing kpt #: 259 total cpu time spent up to now is 122.0 secs Computing kpt #: 260 total cpu time spent up to now is 122.4 secs Computing kpt #: 261 total cpu time spent up to now is 122.9 secs Computing kpt #: 262 total cpu time spent up to now is 123.3 secs Computing kpt #: 263 total cpu time spent up to now is 123.7 secs Computing kpt #: 264 total cpu time spent up to now is 124.2 secs Computing kpt #: 265 total cpu time spent up to now is 124.6 secs Computing kpt #: 266 total cpu time spent up to now is 125.0 secs Computing kpt #: 267 total cpu time spent up to now is 125.5 secs Computing kpt #: 268 total cpu time spent up to now is 125.9 secs Computing kpt #: 269 total cpu time spent up to now is 126.3 secs Computing kpt #: 270 total cpu time spent up to now is 126.7 secs Computing kpt #: 271 total cpu time spent up to now is 127.1 secs Computing kpt #: 272 total cpu time spent up to now is 127.6 secs Computing kpt #: 273 total cpu time spent up to now is 128.0 secs Computing kpt #: 274 total cpu time spent up to now is 128.4 secs Computing kpt #: 275 total cpu time spent up to now is 128.8 secs Computing kpt #: 276 total cpu time spent up to now is 129.2 secs Computing kpt #: 277 total cpu time spent up to now is 129.6 secs Computing kpt #: 278 total cpu time spent up to now is 130.1 secs Computing kpt #: 279 total cpu time spent up to now is 130.5 secs Computing kpt #: 280 total cpu time spent up to now is 130.9 secs Computing kpt #: 281 total cpu time spent up to now is 131.4 secs Computing kpt #: 282 total cpu time spent up to now is 131.8 secs Computing kpt #: 283 total cpu time spent up to now is 132.3 secs Computing kpt #: 284 total cpu time spent up to now is 132.7 secs Computing kpt #: 285 total cpu time spent up to now is 133.2 secs Computing kpt #: 286 total cpu time spent up to now is 133.6 secs Computing kpt #: 287 total cpu time spent up to now is 134.1 secs Computing kpt #: 288 total cpu time spent up to now is 134.5 secs Computing kpt #: 289 total cpu time spent up to now is 135.1 secs Computing kpt #: 290 total cpu time spent up to now is 135.6 secs Computing kpt #: 291 total cpu time spent up to now is 136.0 secs Computing kpt #: 292 total cpu time spent up to now is 136.5 secs Computing kpt #: 293 total cpu time spent up to now is 137.0 secs Computing kpt #: 294 total cpu time spent up to now is 137.6 secs Computing kpt #: 295 total cpu time spent up to now is 138.1 secs Computing kpt #: 296 total cpu time spent up to now is 138.7 secs Computing kpt #: 297 total cpu time spent up to now is 139.3 secs Computing kpt #: 298 total cpu time spent up to now is 139.8 secs Computing kpt #: 299 total cpu time spent up to now is 140.4 secs Computing kpt #: 300 total cpu time spent up to now is 140.9 secs Computing kpt #: 301 total cpu time spent up to now is 141.8 secs Computing kpt #: 302 total cpu time spent up to now is 142.4 secs Computing kpt #: 303 total cpu time spent up to now is 142.9 secs Computing kpt #: 304 total cpu time spent up to now is 143.5 secs Computing kpt #: 305 total cpu time spent up to now is 144.1 secs Computing kpt #: 306 total cpu time spent up to now is 144.6 secs Computing kpt #: 307 total cpu time spent up to now is 145.1 secs Computing kpt #: 308 total cpu time spent up to now is 145.7 secs Computing kpt #: 309 total cpu time spent up to now is 146.3 secs Computing kpt #: 310 total cpu time spent up to now is 147.0 secs Computing kpt #: 311 total cpu time spent up to now is 147.5 secs Computing kpt #: 312 total cpu time spent up to now is 148.2 secs Computing kpt #: 313 total cpu time spent up to now is 148.9 secs ethr = 3.13E-08, avg # of iterations = 18.7 total cpu time spent up to now is 148.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 5641 PWs) bands (ev): -11.5392 -11.5392 -9.5973 -9.5973 -9.1380 -9.1380 -8.9847 -8.9847 -4.5864 -4.5864 -3.1088 -3.1088 -1.7841 -1.7841 -0.7828 -0.7828 -0.6495 -0.6495 0.1319 0.1319 0.2932 0.2932 1.3795 1.3795 1.7098 1.7098 2.5037 2.5037 2.7426 2.7426 2.7729 2.7729 6.3310 6.3310 6.5748 6.5748 6.8454 6.8454 8.5800 8.5800 k =-0.0091 0.0107 0.0147 ( 5647 PWs) bands (ev): -11.5381 -11.5381 -9.5995 -9.5995 -9.1381 -9.1381 -8.9848 -8.9848 -4.5837 -4.5837 -3.1084 -3.1084 -1.7820 -1.7820 -0.7886 -0.7886 -0.6541 -0.6541 0.1385 0.1385 0.3002 0.3002 1.3802 1.3802 1.7037 1.7037 2.5026 2.5026 2.7402 2.7402 2.7721 2.7721 6.3329 6.3329 6.5821 6.5821 6.8446 6.8446 8.5758 8.5758 k =-0.0182 0.0213 0.0294 ( 5639 PWs) bands (ev): -11.5349 -11.5349 -9.6062 -9.6062 -9.1384 -9.1384 -8.9852 -8.9852 -4.5759 -4.5759 -3.1075 -3.1075 -1.7757 -1.7757 -0.8056 -0.8056 -0.6674 -0.6674 0.1578 0.1578 0.3207 0.3207 1.3822 1.3822 1.6855 1.6855 2.4995 2.4995 2.7331 2.7331 2.7698 2.7698 6.3384 6.3384 6.6038 6.6038 6.8422 6.8422 8.5636 8.5636 k =-0.0273 0.0320 0.0440 ( 5637 PWs) bands (ev): -11.5295 -11.5295 -9.6173 -9.6173 -9.1389 -9.1389 -8.9858 -8.9858 -4.5628 -4.5628 -3.1058 -3.1058 -1.7651 -1.7651 -0.8321 -0.8321 -0.6882 -0.6882 0.1883 0.1883 0.3535 0.3535 1.3852 1.3852 1.6559 1.6559 2.4946 2.4946 2.7214 2.7214 2.7659 2.7659 6.3477 6.3477 6.6395 6.6395 6.8380 6.8380 8.5441 8.5441 k =-0.0364 0.0427 0.0587 ( 5637 PWs) bands (ev): -11.5219 -11.5219 -9.6326 -9.6326 -9.1397 -9.1397 -8.9866 -8.9866 -4.5448 -4.5448 -3.1036 -3.1036 -1.7504 -1.7504 -0.8662 -0.8662 -0.7150 -0.7150 0.2278 0.2278 0.3968 0.3968 1.3883 1.3883 1.6161 1.6161 2.4881 2.4881 2.7053 2.7053 2.7605 2.7605 6.3608 6.3608 6.6883 6.6883 6.8316 6.8316 8.5183 8.5183 k =-0.0456 0.0533 0.0734 ( 5633 PWs) bands (ev): -11.5122 -11.5122 -9.6520 -9.6520 -9.1406 -9.1406 -8.9877 -8.9877 -4.5219 -4.5219 -3.1007 -3.1007 -1.7314 -1.7314 -0.9058 -0.9058 -0.7461 -0.7461 0.2743 0.2743 0.4489 0.4489 1.3893 1.3893 1.5691 1.5691 2.4803 2.4803 2.6852 2.6852 2.7537 2.7537 6.3777 6.3777 6.7491 6.7491 6.8230 6.8230 8.4869 8.4869 k =-0.0547 0.0640 0.0881 ( 5631 PWs) bands (ev): -11.5004 -11.5004 -9.6753 -9.6753 -9.1418 -9.1418 -8.9891 -8.9891 -4.4945 -4.4945 -3.0974 -3.0974 -1.7083 -1.7083 -0.9490 -0.9490 -0.7802 -0.7802 0.3260 0.3260 0.5079 0.5079 1.3812 1.3812 1.5224 1.5224 2.4716 2.4716 2.6612 2.6612 2.7456 2.7456 6.3985 6.3985 6.8064 6.8064 6.8258 6.8258 8.4506 8.4506 k =-0.0638 0.0746 0.1028 ( 5643 PWs) bands (ev): -11.4864 -11.4864 -9.7024 -9.7024 -9.1432 -9.1432 -8.9907 -8.9907 -4.4628 -4.4628 -3.0935 -3.0935 -1.6810 -1.6810 -0.9943 -0.9943 -0.8160 -0.8160 0.3815 0.3815 0.5719 0.5719 1.3492 1.3492 1.4921 1.4921 2.4623 2.4623 2.6337 2.6337 2.7363 2.7363 6.4233 6.4233 6.7943 6.7943 6.9043 6.9043 8.4098 8.4098 k =-0.0729 0.0853 0.1175 ( 5635 PWs) bands (ev): -11.4703 -11.4703 -9.7329 -9.7329 -9.1447 -9.1447 -8.9925 -8.9925 -4.4271 -4.4271 -3.0893 -3.0893 -1.6496 -1.6496 -1.0404 -1.0404 -0.8525 -0.8525 0.4396 0.4396 0.6395 0.6395 1.2864 1.2864 1.4859 1.4859 2.4525 2.4525 2.6033 2.6033 2.7261 2.7261 6.4521 6.4521 6.7756 6.7756 6.9936 6.9936 8.3645 8.3645 k =-0.0820 0.0960 0.1321 ( 5635 PWs) bands (ev): -11.4521 -11.4521 -9.7666 -9.7666 -9.1466 -9.1466 -8.9946 -8.9946 -4.3878 -4.3878 -3.0848 -3.0848 -1.6142 -1.6142 -1.0862 -1.0862 -0.8889 -0.8889 0.4994 0.4994 0.7090 0.7090 1.2041 1.2041 1.4936 1.4936 2.4424 2.4424 2.5705 2.5705 2.7150 2.7150 6.4848 6.4848 6.7531 6.7531 7.0887 7.0887 8.3150 8.3150 k =-0.0911 0.1066 0.1468 ( 5647 PWs) bands (ev): -11.4318 -11.4318 -9.8032 -9.8032 -9.1486 -9.1486 -8.9969 -8.9969 -4.3452 -4.3452 -3.0801 -3.0801 -1.5749 -1.5749 -1.1310 -1.1310 -0.9245 -0.9245 0.5601 0.5601 0.7789 0.7789 1.1110 1.1110 1.5080 1.5080 2.4318 2.4318 2.5361 2.5361 2.7035 2.7035 6.5210 6.5210 6.7274 6.7274 7.1865 7.1865 8.2365 8.2365 k =-0.1002 0.1173 0.1615 ( 5643 PWs) bands (ev): -11.4095 -11.4095 -9.8424 -9.8424 -9.1509 -9.1509 -8.9995 -8.9995 -4.2997 -4.2997 -3.0753 -3.0753 -1.5321 -1.5321 -1.1739 -1.1739 -0.9588 -0.9588 0.6208 0.6208 0.8459 0.8459 1.0128 1.0128 1.5264 1.5264 2.4195 2.4195 2.5021 2.5021 2.6919 2.6919 6.5593 6.5593 6.7001 6.7001 7.2817 7.2817 8.1075 8.1075 k =-0.1093 0.1280 0.1762 ( 5635 PWs) bands (ev): -11.3851 -11.3851 -9.8840 -9.8840 -9.1534 -9.1534 -9.0024 -9.0024 -4.2517 -4.2517 -3.0706 -3.0706 -1.4864 -1.4864 -1.2140 -1.2140 -0.9912 -0.9912 0.6807 0.6807 0.8748 0.8748 0.9462 0.9462 1.5477 1.5477 2.4027 2.4027 2.4720 2.4720 2.6804 2.6804 6.5924 6.5924 6.6788 6.6788 7.3637 7.3637 7.9998 7.9998 k =-0.1184 0.1386 0.1909 ( 5635 PWs) bands (ev): -11.3586 -11.3586 -9.9277 -9.9277 -9.1562 -9.1562 -9.0055 -9.0055 -4.2016 -4.2016 -3.0661 -3.0661 -1.4393 -1.4393 -1.2494 -1.2494 -1.0214 -1.0214 0.7325 0.7325 0.7891 0.7891 0.9944 0.9944 1.5714 1.5714 2.3768 2.3768 2.4508 2.4508 2.6695 2.6695 6.5932 6.5932 6.6911 6.6911 7.4111 7.4111 7.9340 7.9340 k =-0.1275 0.1493 0.2055 ( 5631 PWs) bands (ev): -11.3302 -11.3302 -9.9732 -9.9732 -9.1592 -9.1592 -9.0088 -9.0088 -4.1496 -4.1496 -3.0621 -3.0621 -1.3965 -1.3965 -1.2748 -1.2748 -1.0488 -1.0488 0.6618 0.6618 0.8054 0.8054 1.0547 1.0547 1.5972 1.5972 2.3417 2.3417 2.4393 2.4393 2.6599 2.6599 6.5626 6.5626 6.7365 6.7365 7.3980 7.3980 7.9342 7.9342 k =-0.1367 0.1599 0.2202 ( 5623 PWs) bands (ev): -11.2999 -11.2999 -10.0202 -10.0202 -9.1624 -9.1624 -9.0124 -9.0124 -4.0962 -4.0962 -3.0586 -3.0586 -1.3765 -1.3765 -1.2723 -1.2723 -1.0722 -1.0722 0.5467 0.5467 0.8605 0.8605 1.1120 1.1120 1.6250 1.6250 2.3013 2.3013 2.4338 2.4338 2.6521 2.6521 6.5225 6.5225 6.7937 6.7937 7.3290 7.3290 7.9333 7.9333 k =-0.1458 0.1706 0.2349 ( 5617 PWs) bands (ev): -11.2676 -11.2676 -10.0685 -10.0685 -9.1659 -9.1659 -9.0162 -9.0162 -4.0416 -4.0416 -3.0561 -3.0561 -1.3879 -1.3879 -1.2356 -1.2356 -1.0891 -1.0891 0.4283 0.4283 0.9148 0.9148 1.1641 1.1641 1.6546 1.6546 2.2585 2.2585 2.4317 2.4317 2.6469 2.6469 6.4790 6.4790 6.8572 6.8572 7.2313 7.2313 7.8616 7.8616 k =-0.1549 0.1813 0.2496 ( 5605 PWs) bands (ev): -11.2334 -11.2334 -10.1178 -10.1178 -9.1696 -9.1696 -9.0203 -9.0203 -3.9862 -3.9862 -3.0546 -3.0546 -1.4098 -1.4098 -1.1948 -1.1948 -1.0902 -1.0902 0.3087 0.3087 0.9667 0.9667 1.2099 1.2099 1.6859 1.6859 2.2145 2.2145 2.4315 2.4315 2.6452 2.6452 6.4337 6.4337 6.9258 6.9258 7.1225 7.1225 7.7872 7.7872 k =-0.1640 0.1919 0.2643 ( 5599 PWs) bands (ev): -11.1974 -11.1974 -10.1679 -10.1679 -9.1735 -9.1735 -9.0246 -9.0246 -3.9303 -3.9303 -3.0546 -3.0546 -1.4323 -1.4323 -1.1781 -1.1781 -1.0572 -1.0572 0.1890 0.1890 1.0157 1.0157 1.2490 1.2490 1.7188 1.7188 2.1701 2.1701 2.4320 2.4320 2.6477 2.6477 6.3877 6.3877 6.9975 6.9975 7.0117 7.0117 7.7122 7.7122 k =-0.1731 0.2026 0.2790 ( 5593 PWs) bands (ev): -11.1595 -11.1595 -10.2186 -10.2186 -9.1777 -9.1777 -9.0291 -9.0291 -3.8741 -3.8741 -3.0564 -3.0564 -1.4529 -1.4529 -1.1813 -1.1813 -0.9967 -0.9967 0.0702 0.0702 1.0613 1.0613 1.2809 1.2809 1.7533 1.7533 2.1258 2.1258 2.4326 2.4326 2.6546 2.6546 6.3417 6.3417 6.8986 6.8986 7.0759 7.0759 7.6379 7.6379 k =-0.1822 0.2133 0.2936 ( 5597 PWs) bands (ev): -11.1199 -11.1199 -10.2696 -10.2696 -9.1821 -9.1821 -9.0339 -9.0339 -3.8179 -3.8179 -3.0603 -3.0603 -1.4708 -1.4708 -1.1891 -1.1891 -0.9250 -0.9250 -0.0471 -0.0471 1.1031 1.1031 1.3057 1.3057 1.7893 1.7893 2.0820 2.0820 2.4327 2.4327 2.6659 2.6659 6.2966 6.2966 6.7891 6.7891 7.1562 7.1562 7.5655 7.5655 k =-0.1913 0.2239 0.3083 ( 5599 PWs) bands (ev): -11.0786 -11.0786 -10.3207 -10.3207 -9.1868 -9.1868 -9.0389 -9.0389 -3.7618 -3.7618 -3.0668 -3.0668 -1.4854 -1.4854 -1.1964 -1.1964 -0.8479 -0.8479 -0.1621 -0.1621 1.1408 1.1408 1.3235 1.3235 1.8266 1.8266 2.0390 2.0390 2.4322 2.4322 2.6806 2.6806 6.2528 6.2528 6.6825 6.6825 7.2389 7.2389 7.4963 7.4963 k =-0.2004 0.2346 0.3230 ( 5597 PWs) bands (ev): -11.0357 -11.0357 -10.3719 -10.3719 -9.1916 -9.1916 -9.0440 -9.0440 -3.7061 -3.7061 -3.0762 -3.0762 -1.4967 -1.4967 -1.2016 -1.2016 -0.7673 -0.7673 -0.2739 -0.2739 1.1741 1.1741 1.3349 1.3349 1.8652 1.8652 1.9971 1.9971 2.4312 2.4312 2.6973 2.6973 6.2110 6.2110 6.5795 6.5795 7.3224 7.3224 7.4323 7.4323 k =-0.2095 0.2452 0.3377 ( 5601 PWs) bands (ev): -10.9912 -10.9912 -10.4228 -10.4228 -9.1967 -9.1967 -9.0493 -9.0493 -3.6509 -3.6509 -3.0890 -3.0890 -1.5046 -1.5046 -1.2043 -1.2043 -0.6841 -0.6841 -0.3819 -0.3819 1.2027 1.2027 1.3404 1.3404 1.9044 1.9044 1.9573 1.9573 2.4300 2.4300 2.7144 2.7144 6.1717 6.1717 6.4803 6.4803 7.3668 7.3668 7.4128 7.4128 k =-0.2186 0.2559 0.3524 ( 5597 PWs) bands (ev): -10.9451 -10.9451 -10.4734 -10.4734 -9.2019 -9.2019 -9.0549 -9.0549 -3.5965 -3.5965 -3.1058 -3.1058 -1.5089 -1.5089 -1.2042 -1.2042 -0.5992 -0.5992 -0.4851 -0.4851 1.2267 1.2267 1.3408 1.3408 1.9137 1.9137 1.9500 1.9500 2.4287 2.4287 2.7300 2.7300 6.1355 6.1355 6.3853 6.3853 7.3175 7.3175 7.4908 7.4908 k =-0.2278 0.2666 0.3670 ( 5609 PWs) bands (ev): -10.8976 -10.8976 -10.5235 -10.5235 -9.2073 -9.2073 -9.0605 -9.0605 -3.5428 -3.5428 -3.1269 -3.1269 -1.5095 -1.5095 -1.2011 -1.2011 -0.5845 -0.5845 -0.5116 -0.5116 1.2458 1.2458 1.3368 1.3368 1.8777 1.8777 1.9907 1.9907 2.4276 2.4276 2.7423 2.7423 6.1030 6.1030 6.2946 6.2946 7.2734 7.2734 7.5640 7.5640 k =-0.2369 0.2772 0.3817 ( 5609 PWs) bands (ev): -10.8488 -10.8488 -10.5729 -10.5729 -9.2129 -9.2129 -9.0663 -9.0663 -3.4900 -3.4900 -3.1529 -3.1529 -1.5066 -1.5066 -1.1952 -1.1952 -0.6761 -0.6761 -0.4249 -0.4249 1.2603 1.2603 1.3289 1.3289 1.8421 1.8421 2.0339 2.0339 2.4266 2.4266 2.7497 2.7497 6.0746 6.0746 6.2084 6.2084 7.2379 7.2379 7.6217 7.6217 k =-0.2460 0.2879 0.3964 ( 5609 PWs) bands (ev): -10.7987 -10.7987 -10.6216 -10.6216 -9.2186 -9.2186 -9.0722 -9.0722 -3.4383 -3.4383 -3.1840 -3.1840 -1.5000 -1.5000 -1.1864 -1.1864 -0.7615 -0.7615 -0.3375 -0.3375 1.2703 1.2703 1.3180 1.3180 1.8082 1.8082 2.0781 2.0781 2.4255 2.4255 2.7508 2.7508 6.0508 6.0508 6.1266 6.1266 7.2121 7.2121 7.6525 7.6525 k =-0.2551 0.2986 0.4111 ( 5606 PWs) bands (ev): -10.7474 -10.7474 -10.6693 -10.6693 -9.2244 -9.2244 -9.0783 -9.0783 -3.3878 -3.3878 -3.2206 -3.2206 -1.4898 -1.4898 -1.1750 -1.1750 -0.8395 -0.8395 -0.2504 -0.2504 1.2759 1.2759 1.3046 1.3046 1.7762 1.7762 2.1229 2.1229 2.4242 2.4242 2.7446 2.7446 6.0320 6.0320 6.0496 6.0496 7.1966 7.1966 7.6465 7.6465 k =-0.2642 0.3092 0.4258 ( 5606 PWs) bands (ev): -10.7161 -10.7161 -10.6951 -10.6951 -9.2304 -9.2304 -9.0844 -9.0844 -3.3384 -3.3384 -3.2629 -3.2629 -1.4761 -1.4761 -1.1614 -1.1614 -0.9094 -0.9094 -0.1641 -0.1641 1.2769 1.2769 1.2899 1.2899 1.7464 1.7464 2.1680 2.1680 2.4224 2.4224 2.7303 2.7303 5.9766 5.9766 6.0196 6.0196 7.1917 7.1917 7.6056 7.6056 k =-0.2733 0.3199 0.4405 ( 5606 PWs) bands (ev): -10.7617 -10.7617 -10.6418 -10.6418 -9.2364 -9.2364 -9.0905 -9.0905 -3.3109 -3.3109 -3.2902 -3.2902 -1.4588 -1.4588 -1.1469 -1.1469 -0.9695 -0.9695 -0.0791 -0.0791 1.2684 1.2684 1.2794 1.2794 1.7187 1.7187 2.2128 2.2128 2.4201 2.4201 2.7074 2.7074 5.9086 5.9086 6.0128 6.0128 7.1974 7.1974 7.5416 7.5416 k =-0.2824 0.3305 0.4551 ( 5602 PWs) bands (ev): -10.8062 -10.8062 -10.5876 -10.5876 -9.2425 -9.2425 -9.0967 -9.0967 -3.3645 -3.3645 -3.2435 -3.2435 -1.4381 -1.4381 -1.1352 -1.1352 -1.0162 -1.0162 0.0040 0.0040 1.2509 1.2509 1.2734 1.2734 1.6932 1.6932 2.2559 2.2559 2.4178 2.4178 2.6760 2.6760 5.8452 5.8452 6.0128 6.0128 7.2133 7.2133 7.4662 7.4662 k =-0.2915 0.3412 0.4698 ( 5614 PWs) bands (ev): -10.8494 -10.8494 -10.5328 -10.5328 -9.2486 -9.2486 -9.1029 -9.1029 -3.4234 -3.4234 -3.1982 -3.1982 -1.4141 -1.4141 -1.1364 -1.1364 -1.0393 -1.0393 0.0847 0.0847 1.2315 1.2315 1.2658 1.2658 1.6698 1.6698 2.2944 2.2944 2.4174 2.4174 2.6366 2.6366 5.7865 5.7865 6.0199 6.0199 7.2386 7.2386 7.3876 7.3876 k =-0.3006 0.3519 0.4845 ( 5622 PWs) bands (ev): -10.8912 -10.8912 -10.4775 -10.4775 -9.2547 -9.2547 -9.1091 -9.1091 -3.4873 -3.4873 -3.1544 -3.1544 -1.3872 -1.3872 -1.1564 -1.1564 -1.0332 -1.0332 0.1628 0.1628 1.2110 1.2110 1.2559 1.2559 1.6485 1.6485 2.3216 2.3216 2.4241 2.4241 2.5904 2.5904 5.7323 5.7323 6.0346 6.0346 7.2686 7.2686 7.3142 7.3142 k =-0.3097 0.3625 0.4992 ( 5620 PWs) bands (ev): -10.9316 -10.9316 -10.4218 -10.4218 -9.2608 -9.2608 -9.1152 -9.1152 -3.5555 -3.5555 -3.1121 -3.1121 -1.3580 -1.3580 -1.1821 -1.1821 -1.0107 -1.0107 0.2376 0.2376 1.1900 1.1900 1.2442 1.2442 1.6292 1.6292 2.3293 2.3293 2.4412 2.4412 2.5424 2.5424 5.6826 5.6826 6.0572 6.0572 7.2297 7.2297 7.3211 7.3211 k =-0.3189 0.3732 0.5139 ( 5618 PWs) bands (ev): -10.9704 -10.9704 -10.3659 -10.3659 -9.2668 -9.2668 -9.1213 -9.1213 -3.6274 -3.6274 -3.0715 -3.0715 -1.3279 -1.3279 -1.2037 -1.2037 -0.9809 -0.9809 0.3091 0.3091 1.1686 1.1686 1.2309 1.2309 1.6116 1.6116 2.3190 2.3190 2.4396 2.4396 2.5205 2.5205 5.6375 5.6375 6.0883 6.0883 7.1618 7.1618 7.3687 7.3687 k =-0.3280 0.3839 0.5285 ( 5622 PWs) bands (ev): -11.0077 -11.0077 -10.3100 -10.3100 -9.2728 -9.2728 -9.1273 -9.1273 -3.7022 -3.7022 -3.0324 -3.0324 -1.3017 -1.3017 -1.2144 -1.2144 -0.9467 -0.9467 0.3769 0.3769 1.1469 1.1469 1.2163 1.2163 1.5956 1.5956 2.2947 2.2947 2.3919 2.3919 2.5484 2.5484 5.5968 5.5968 6.1281 6.1281 7.0986 7.0986 7.4226 7.4226 k =-0.3371 0.3945 0.5432 ( 5632 PWs) bands (ev): -11.0434 -11.0434 -10.2544 -10.2544 -9.2787 -9.2787 -9.1332 -9.1332 -3.7793 -3.7793 -2.9951 -2.9951 -1.2895 -1.2895 -1.2038 -1.2038 -0.9092 -0.9092 0.4409 0.4409 1.1250 1.1250 1.2008 1.2008 1.5809 1.5809 2.2531 2.2531 2.3382 2.3382 2.5901 2.5901 5.5605 5.5605 6.1768 6.1768 7.0418 7.0418 7.4803 7.4803 k =-0.3371 0.3945 0.5432 ( 5632 PWs) bands (ev): -11.0434 -11.0434 -10.2544 -10.2544 -9.2787 -9.2787 -9.1332 -9.1332 -3.7793 -3.7793 -2.9951 -2.9951 -1.2895 -1.2895 -1.2038 -1.2038 -0.9092 -0.9092 0.4409 0.4409 1.1250 1.1250 1.2008 1.2008 1.5809 1.5809 2.2531 2.2531 2.3382 2.3382 2.5901 2.5901 5.5605 5.5605 6.1768 6.1768 7.0418 7.0418 7.4803 7.4803 k =-0.3280 0.3839 0.5566 ( 5631 PWs) bands (ev): -11.0434 -11.0434 -10.2542 -10.2542 -9.2785 -9.2785 -9.1334 -9.1334 -3.7795 -3.7795 -2.9950 -2.9950 -1.2974 -1.2974 -1.1956 -1.1956 -0.9099 -0.9099 0.4418 0.4418 1.1240 1.1240 1.1987 1.1987 1.5836 1.5836 2.2526 2.2526 2.3377 2.3377 2.5918 2.5918 5.5621 5.5621 6.1758 6.1758 7.0436 7.0436 7.4805 7.4805 k =-0.3189 0.3732 0.5700 ( 5626 PWs) bands (ev): -11.0435 -11.0435 -10.2538 -10.2538 -9.2781 -9.2781 -9.1340 -9.1340 -3.7802 -3.7802 -2.9948 -2.9948 -1.3158 -1.3158 -1.1767 -1.1767 -0.9121 -0.9121 0.4445 0.4445 1.1209 1.1209 1.1930 1.1930 1.5915 1.5915 2.2510 2.2510 2.3365 2.3365 2.5967 2.5967 5.5671 5.5671 6.1729 6.1729 7.0490 7.0490 7.4809 7.4809 k =-0.3098 0.3626 0.5833 ( 5638 PWs) bands (ev): -11.0437 -11.0437 -10.2532 -10.2532 -9.2773 -9.2773 -9.1352 -9.1352 -3.7814 -3.7814 -2.9945 -2.9945 -1.3380 -1.3380 -1.1536 -1.1536 -0.9157 -0.9157 0.4489 0.4489 1.1152 1.1152 1.1846 1.1846 1.6038 1.6038 2.2483 2.2483 2.3348 2.3348 2.6047 2.6047 5.5753 5.5753 6.1682 6.1682 7.0579 7.0579 7.4816 7.4816 k =-0.3007 0.3519 0.5967 ( 5638 PWs) bands (ev): -11.0439 -11.0439 -10.2523 -10.2523 -9.2762 -9.2762 -9.1367 -9.1367 -3.7831 -3.7831 -2.9940 -2.9940 -1.3614 -1.3614 -1.1291 -1.1291 -0.9204 -0.9204 0.4549 0.4549 1.1068 1.1068 1.1750 1.1750 1.6196 1.6196 2.2441 2.2441 2.3333 2.3333 2.6153 2.6153 5.5868 5.5868 6.1619 6.1619 7.0699 7.0699 7.4827 7.4827 k =-0.2916 0.3413 0.6101 ( 5632 PWs) bands (ev): -11.0443 -11.0443 -10.2512 -10.2512 -9.2748 -9.2748 -9.1386 -9.1386 -3.7852 -3.7852 -2.9934 -2.9934 -1.3849 -1.3849 -1.1045 -1.1045 -0.9261 -0.9261 0.4624 0.4624 1.0951 1.0951 1.1654 1.1654 1.6380 1.6380 2.2385 2.2385 2.3325 2.3325 2.6283 2.6283 5.6013 5.6013 6.1543 6.1543 7.0848 7.0848 7.4842 7.4842 k =-0.2825 0.3307 0.6234 ( 5628 PWs) bands (ev): -11.0447 -11.0447 -10.2498 -10.2498 -9.2731 -9.2731 -9.1409 -9.1409 -3.7877 -3.7877 -2.9928 -2.9928 -1.4079 -1.4079 -1.0806 -1.0806 -0.9323 -0.9323 0.4710 0.4710 1.0804 1.0804 1.1567 1.1567 1.6579 1.6579 2.2312 2.2312 2.3328 2.3328 2.6431 2.6431 5.6187 5.6187 6.1458 6.1458 7.1023 7.1023 7.4861 7.4861 k =-0.2734 0.3200 0.6368 ( 5635 PWs) bands (ev): -11.0452 -11.0452 -10.2482 -10.2482 -9.2711 -9.2711 -9.1436 -9.1436 -3.7906 -3.7906 -2.9922 -2.9922 -1.4300 -1.4300 -1.0584 -1.0584 -0.9384 -0.9384 0.4805 0.4805 1.0634 1.0634 1.1492 1.1492 1.6788 1.6788 2.2225 2.2225 2.3346 2.3346 2.6596 2.6596 5.6389 5.6389 6.1367 6.1367 7.1220 7.1220 7.4885 7.4885 k =-0.2643 0.3094 0.6502 ( 5638 PWs) bands (ev): -11.0458 -11.0458 -10.2463 -10.2463 -9.2688 -9.2688 -9.1466 -9.1466 -3.7940 -3.7940 -2.9915 -2.9915 -1.4512 -1.4512 -1.0390 -1.0390 -0.9433 -0.9433 0.4905 0.4905 1.0448 1.0448 1.1427 1.1427 1.6999 1.6999 2.2125 2.2125 2.3378 2.3378 2.6774 2.6774 5.6618 5.6618 6.1273 6.1273 7.1436 7.1436 7.4915 7.4915 k =-0.2552 0.2987 0.6636 ( 5638 PWs) bands (ev): -11.0465 -11.0465 -10.2443 -10.2443 -9.2661 -9.2661 -9.1498 -9.1498 -3.7977 -3.7977 -2.9910 -2.9910 -1.4713 -1.4713 -1.0246 -1.0246 -0.9449 -0.9449 0.5007 0.5007 1.0258 1.0258 1.1369 1.1369 1.7207 1.7207 2.2015 2.2015 2.3425 2.3425 2.6961 2.6961 5.6870 5.6870 6.1179 6.1179 7.1666 7.1666 7.4949 7.4949 k =-0.2461 0.2881 0.6769 ( 5644 PWs) bands (ev): -11.0474 -11.0474 -10.2421 -10.2421 -9.2632 -9.2632 -9.1533 -9.1533 -3.8018 -3.8018 -2.9905 -2.9905 -1.4900 -1.4900 -1.0177 -1.0177 -0.9407 -0.9407 0.5106 0.5106 1.0072 1.0072 1.1319 1.1319 1.7410 1.7410 2.1897 2.1897 2.3486 2.3486 2.7156 2.7156 5.7145 5.7145 6.1089 6.1089 7.1909 7.1909 7.4987 7.4987 k =-0.2371 0.2775 0.6903 ( 5642 PWs) bands (ev): -11.0484 -11.0484 -10.2397 -10.2397 -9.2599 -9.2599 -9.1570 -9.1570 -3.8062 -3.8062 -2.9902 -2.9902 -1.5074 -1.5074 -1.0183 -1.0183 -0.9306 -0.9306 0.5196 0.5196 0.9896 0.9896 1.1276 1.1276 1.7604 1.7604 2.1775 2.1775 2.3558 2.3558 2.7355 2.7355 5.7439 5.7439 6.1005 6.1005 7.2160 7.2160 7.5029 7.5029 k =-0.2280 0.2668 0.7037 ( 5643 PWs) bands (ev): -11.0495 -11.0495 -10.2371 -10.2371 -9.2564 -9.2564 -9.1609 -9.1609 -3.8109 -3.8109 -2.9901 -2.9901 -1.5233 -1.5233 -1.0240 -1.0240 -0.9171 -0.9171 0.5273 0.5273 0.9739 0.9739 1.1238 1.1238 1.7789 1.7789 2.1651 2.1651 2.3641 2.3641 2.7557 2.7557 5.7750 5.7750 6.0931 6.0931 7.2418 7.2418 7.5071 7.5071 k =-0.2189 0.2562 0.7170 ( 5643 PWs) bands (ev): -11.0508 -11.0508 -10.2344 -10.2344 -9.2526 -9.2526 -9.1648 -9.1648 -3.8159 -3.8159 -2.9903 -2.9903 -1.5377 -1.5377 -1.0324 -1.0324 -0.9026 -0.9026 0.5328 0.5328 0.9606 0.9606 1.1208 1.1208 1.7962 1.7962 2.1526 2.1526 2.3730 2.3730 2.7758 2.7758 5.8076 5.8076 6.0868 6.0868 7.2680 7.2680 7.5112 7.5112 k =-0.2098 0.2455 0.7304 ( 5643 PWs) bands (ev): -11.0524 -11.0524 -10.2316 -10.2316 -9.2484 -9.2484 -9.1688 -9.1688 -3.8211 -3.8211 -2.9907 -2.9907 -1.5505 -1.5505 -1.0420 -1.0420 -0.8886 -0.8886 0.5358 0.5358 0.9504 0.9504 1.1184 1.1184 1.8125 1.8125 2.1403 2.1403 2.3825 2.3825 2.7957 2.7957 5.8415 5.8415 6.0818 6.0818 7.2945 7.2945 7.5149 7.5149 k =-0.2007 0.2349 0.7438 ( 5641 PWs) bands (ev): -11.0541 -11.0541 -10.2287 -10.2287 -9.2440 -9.2440 -9.1728 -9.1728 -3.8265 -3.8265 -2.9914 -2.9914 -1.5618 -1.5618 -1.0522 -1.0522 -0.8756 -0.8756 0.5357 0.5357 0.9436 0.9436 1.1168 1.1168 1.8277 1.8277 2.1284 2.1284 2.3920 2.3920 2.8149 2.8149 5.8763 5.8763 6.0784 6.0784 7.3210 7.3210 7.5177 7.5177 k =-0.1916 0.2242 0.7572 ( 5642 PWs) bands (ev): -11.0560 -11.0560 -10.2257 -10.2257 -9.2393 -9.2393 -9.1768 -9.1768 -3.8320 -3.8320 -2.9924 -2.9924 -1.5714 -1.5714 -1.0625 -1.0625 -0.8640 -0.8640 0.5324 0.5324 0.9405 0.9405 1.1160 1.1160 1.8421 1.8421 2.1170 2.1170 2.4013 2.4013 2.8334 2.8334 5.9118 5.9118 6.0768 6.0768 7.3473 7.3473 7.5192 7.5192 k =-0.1825 0.2136 0.7705 ( 5643 PWs) bands (ev): -11.0581 -11.0581 -10.2226 -10.2226 -9.2344 -9.2344 -9.1807 -9.1807 -3.8377 -3.8377 -2.9938 -2.9938 -1.5793 -1.5793 -1.0728 -1.0728 -0.8541 -0.8541 0.5256 0.5256 0.9410 0.9410 1.1159 1.1159 1.8559 1.8559 2.1064 2.1064 2.4099 2.4099 2.8508 2.8508 5.9476 5.9476 6.0771 6.0771 7.3733 7.3733 7.5191 7.5191 k =-0.1825 0.2136 0.7705 ( 5643 PWs) bands (ev): -11.0581 -11.0581 -10.2226 -10.2226 -9.2344 -9.2344 -9.1807 -9.1807 -3.8377 -3.8377 -2.9938 -2.9938 -1.5793 -1.5793 -1.0728 -1.0728 -0.8541 -0.8541 0.5256 0.5256 0.9410 0.9410 1.1159 1.1159 1.8559 1.8559 2.1064 2.1064 2.4099 2.4099 2.8508 2.8508 5.9476 5.9476 6.0771 6.0771 7.3733 7.3733 7.5191 7.5191 k =-0.1695 0.1983 0.7705 ( 5635 PWs) bands (ev): -11.0355 -11.0355 -10.2570 -10.2570 -9.2290 -9.2290 -9.1802 -9.1802 -3.7963 -3.7963 -3.0203 -3.0203 -1.5809 -1.5809 -1.1058 -1.1058 -0.8432 -0.8432 0.4695 0.4695 0.9553 0.9553 1.1202 1.1202 1.9048 1.9048 2.1394 2.1394 2.4200 2.4200 2.8418 2.8418 5.9727 5.9727 6.0432 6.0432 7.4162 7.4162 7.4996 7.4996 k =-0.1564 0.1831 0.7705 ( 5635 PWs) bands (ev): -11.0122 -11.0122 -10.2913 -10.2913 -9.2238 -9.2238 -9.1797 -9.1797 -3.7565 -3.7565 -3.0473 -3.0473 -1.5798 -1.5798 -1.1376 -1.1376 -0.8287 -0.8287 0.4110 0.4110 0.9699 0.9699 1.1240 1.1240 1.9543 1.9543 2.1698 2.1698 2.4287 2.4287 2.8327 2.8327 5.9887 5.9887 6.0194 6.0194 7.4436 7.4436 7.4919 7.4919 k =-0.1434 0.1678 0.7705 ( 5641 PWs) bands (ev): -10.9883 -10.9883 -10.3256 -10.3256 -9.2188 -9.2188 -9.1793 -9.1793 -3.7183 -3.7183 -3.0747 -3.0747 -1.5760 -1.5760 -1.1680 -1.1680 -0.8104 -0.8104 0.3503 0.3503 0.9847 0.9847 1.1272 1.1272 2.0037 2.0037 2.1977 2.1977 2.4362 2.4362 2.8231 2.8231 5.9793 5.9793 6.0216 6.0216 7.4426 7.4426 7.5060 7.5060 k =-0.1304 0.1526 0.7705 ( 5643 PWs) bands (ev): -10.9637 -10.9637 -10.3597 -10.3597 -9.2141 -9.2141 -9.1790 -9.1790 -3.6817 -3.6817 -3.1024 -3.1024 -1.5699 -1.5699 -1.1971 -1.1971 -0.7883 -0.7883 0.2878 0.2878 0.9993 0.9993 1.1298 1.1298 2.0527 2.0527 2.2230 2.2230 2.4428 2.4428 2.8128 2.8128 5.9617 5.9617 6.0326 6.0326 7.4304 7.4304 7.5227 7.5227 k =-0.1173 0.1373 0.7705 ( 5640 PWs) bands (ev): -10.9385 -10.9385 -10.3937 -10.3937 -9.2097 -9.2097 -9.1787 -9.1787 -3.6467 -3.6467 -3.1303 -3.1303 -1.5616 -1.5616 -1.2248 -1.2248 -0.7623 -0.7623 0.2239 0.2239 1.0136 1.0136 1.1317 1.1317 2.1007 2.1007 2.2459 2.2459 2.4490 2.4490 2.8014 2.8014 5.9471 5.9471 6.0406 6.0406 7.4169 7.4169 7.5304 7.5304 k =-0.1043 0.1221 0.7705 ( 5641 PWs) bands (ev): -10.9126 -10.9126 -10.4274 -10.4274 -9.2055 -9.2055 -9.1785 -9.1785 -3.6132 -3.6132 -3.1583 -3.1583 -1.5513 -1.5513 -1.2514 -1.2514 -0.7323 -0.7323 0.1589 0.1589 1.0275 1.0275 1.1328 1.1328 2.1468 2.1468 2.2667 2.2667 2.4553 2.4553 2.7886 2.7886 5.9367 5.9367 6.0446 6.0446 7.4037 7.4037 7.5276 7.5276 k =-0.0913 0.1068 0.7705 ( 5647 PWs) bands (ev): -10.8862 -10.8862 -10.4609 -10.4609 -9.2016 -9.2016 -9.1785 -9.1785 -3.5810 -3.5810 -3.1863 -3.1863 -1.5394 -1.5394 -1.2767 -1.2767 -0.6983 -0.6983 0.0931 0.0931 1.0407 1.0407 1.1332 1.1332 2.1900 2.1900 2.2853 2.2853 2.4624 2.4624 2.7740 2.7740 5.9305 5.9305 6.0447 6.0447 7.3913 7.3913 7.5158 7.5158 k =-0.0782 0.0915 0.7705 ( 5651 PWs) bands (ev): -10.8591 -10.8591 -10.4940 -10.4940 -9.1981 -9.1981 -9.1786 -9.1786 -3.5500 -3.5500 -3.2143 -3.2143 -1.5261 -1.5261 -1.3009 -1.3009 -0.6603 -0.6603 0.0269 0.0269 1.0533 1.0533 1.1327 1.1327 2.2290 2.2290 2.3020 2.3020 2.4716 2.4716 2.7572 2.7572 5.9283 5.9283 6.0412 6.0412 7.3800 7.3800 7.4974 7.4974 k =-0.0652 0.0763 0.7705 ( 5643 PWs) bands (ev): -10.8315 -10.8315 -10.5269 -10.5269 -9.1949 -9.1949 -9.1788 -9.1788 -3.5200 -3.5200 -3.2421 -3.2421 -1.5116 -1.5116 -1.3240 -1.3240 -0.6184 -0.6184 -0.0393 -0.0393 1.0651 1.0651 1.1314 1.1314 2.2624 2.2624 2.3167 2.3167 2.4841 2.4841 2.7383 2.7383 5.9297 5.9297 6.0346 6.0346 7.3704 7.3704 7.4750 7.4750 k =-0.0521 0.0610 0.7705 ( 5652 PWs) bands (ev): -10.8033 -10.8033 -10.5594 -10.5594 -9.1919 -9.1919 -9.1793 -9.1793 -3.4909 -3.4909 -3.2698 -3.2698 -1.4961 -1.4961 -1.3462 -1.3462 -0.5727 -0.5727 -0.1051 -0.1051 1.0761 1.0761 1.1291 1.1291 2.2890 2.2890 2.3287 2.3287 2.5013 2.5013 2.7168 2.7168 5.9344 5.9344 6.0255 6.0255 7.3635 7.3635 7.4510 7.4510 k =-0.0391 0.0458 0.7705 ( 5655 PWs) bands (ev): -10.7745 -10.7745 -10.5915 -10.5915 -9.1893 -9.1893 -9.1799 -9.1799 -3.4625 -3.4625 -3.2974 -3.2974 -1.4798 -1.4798 -1.3675 -1.3675 -0.5235 -0.5235 -0.1702 -0.1702 1.0861 1.0861 1.1259 1.1259 2.3090 2.3090 2.3374 2.3374 2.5236 2.5236 2.6930 2.6930 5.9418 5.9418 6.0144 6.0144 7.3599 7.3599 7.4276 7.4276 k =-0.0261 0.0305 0.7705 ( 5651 PWs) bands (ev): -10.7452 -10.7452 -10.6231 -10.6231 -9.1870 -9.1870 -9.1808 -9.1808 -3.4345 -3.4345 -3.3248 -3.3248 -1.4627 -1.4627 -1.3879 -1.3879 -0.4709 -0.4709 -0.2342 -0.2342 1.0952 1.0952 1.1218 1.1218 2.3235 2.3235 2.3422 2.3422 2.5502 2.5502 2.6668 2.6668 5.9516 5.9516 6.0020 6.0020 7.3602 7.3602 7.4063 7.4063 k =-0.0130 0.0153 0.7705 ( 5650 PWs) bands (ev): -10.7154 -10.7154 -10.6544 -10.6544 -9.1851 -9.1851 -9.1820 -9.1820 -3.4069 -3.4069 -3.3522 -3.3522 -1.4450 -1.4450 -1.4076 -1.4076 -0.4154 -0.4154 -0.2967 -0.2967 1.1034 1.1034 1.1166 1.1166 2.3335 2.3335 2.3429 2.3429 2.5793 2.5793 2.6387 2.6387 5.9631 5.9631 5.9889 5.9889 7.3650 7.3650 7.3883 7.3883 k = 0.0000 0.0000 0.7705 ( 5652 PWs) bands (ev): -10.6852 -10.6852 -10.6851 -10.6851 -9.1834 -9.1834 -9.1834 -9.1834 -3.3795 -3.3795 -3.3795 -3.3795 -1.4267 -1.4267 -1.4266 -1.4266 -0.3572 -0.3572 -0.3572 -0.3572 1.1105 1.1105 1.1105 1.1105 2.3400 2.3400 2.3400 2.3400 2.6092 2.6092 2.6092 2.6092 5.9757 5.9757 5.9757 5.9757 7.3744 7.3744 7.3744 7.3744 k = 0.0000 0.0000 0.7705 ( 5652 PWs) bands (ev): -10.6852 -10.6852 -10.6851 -10.6851 -9.1834 -9.1834 -9.1834 -9.1834 -3.3795 -3.3795 -3.3795 -3.3795 -1.4267 -1.4267 -1.4266 -1.4266 -0.3572 -0.3572 -0.3572 -0.3572 1.1105 1.1105 1.1105 1.1105 2.3400 2.3400 2.3400 2.3400 2.6092 2.6092 2.6092 2.6092 5.9757 5.9757 5.9757 5.9757 7.3744 7.3744 7.3744 7.3744 k = 0.0147 0.0126 0.7705 ( 5648 PWs) bands (ev): -10.6852 -10.6852 -10.6851 -10.6851 -9.1834 -9.1834 -9.1834 -9.1834 -3.3793 -3.3793 -3.3793 -3.3793 -1.4271 -1.4271 -1.4270 -1.4270 -0.3576 -0.3576 -0.3576 -0.3576 1.1115 1.1115 1.1124 1.1124 2.3370 2.3370 2.3430 2.3430 2.6057 2.6057 2.6110 2.6110 5.9766 5.9766 5.9767 5.9767 7.3719 7.3719 7.3733 7.3733 k = 0.0294 0.0251 0.7705 ( 5638 PWs) bands (ev): -10.6852 -10.6852 -10.6851 -10.6851 -9.1834 -9.1834 -9.1834 -9.1834 -3.3788 -3.3788 -3.3788 -3.3788 -1.4284 -1.4284 -1.4282 -1.4282 -0.3590 -0.3590 -0.3588 -0.3588 1.1155 1.1155 1.1173 1.1173 2.3341 2.3341 2.3461 2.3461 2.6005 2.6005 2.6109 2.6109 5.9793 5.9793 5.9795 5.9795 7.3659 7.3659 7.3686 7.3686 k = 0.0441 0.0377 0.7705 ( 5642 PWs) bands (ev): -10.6851 -10.6851 -10.6851 -10.6851 -9.1835 -9.1835 -9.1834 -9.1834 -3.3780 -3.3780 -3.3779 -3.3779 -1.4304 -1.4304 -1.4301 -1.4301 -0.3611 -0.3611 -0.3609 -0.3609 1.1223 1.1223 1.1250 1.1250 2.3314 2.3314 2.3493 2.3493 2.5936 2.5936 2.6092 2.6092 5.9838 5.9838 5.9840 5.9840 7.3565 7.3565 7.3603 7.3603 k = 0.0588 0.0503 0.7705 ( 5640 PWs) bands (ev): -10.6851 -10.6851 -10.6851 -10.6851 -9.1835 -9.1835 -9.1835 -9.1835 -3.3768 -3.3768 -3.3768 -3.3768 -1.4331 -1.4331 -1.4328 -1.4328 -0.3638 -0.3638 -0.3636 -0.3636 1.1316 1.1316 1.1352 1.1352 2.3288 2.3288 2.3524 2.3524 2.5852 2.5852 2.6058 2.6058 5.9900 5.9900 5.9903 5.9903 7.3440 7.3440 7.3487 7.3487 k = 0.0735 0.0628 0.7705 ( 5642 PWs) bands (ev): -10.6851 -10.6851 -10.6851 -10.6851 -9.1835 -9.1835 -9.1835 -9.1835 -3.3754 -3.3754 -3.3754 -3.3754 -1.4365 -1.4365 -1.4360 -1.4360 -0.3672 -0.3672 -0.3669 -0.3669 1.1433 1.1433 1.1475 1.1475 2.3264 2.3264 2.3555 2.3555 2.5755 2.5755 2.6009 2.6009 5.9977 5.9977 5.9980 5.9980 7.3286 7.3286 7.3341 7.3341 k = 0.0882 0.0754 0.7705 ( 5642 PWs) bands (ev): -10.6851 -10.6851 -10.6851 -10.6851 -9.1836 -9.1836 -9.1836 -9.1836 -3.3738 -3.3738 -3.3738 -3.3738 -1.4403 -1.4403 -1.4398 -1.4398 -0.3710 -0.3710 -0.3707 -0.3707 1.1568 1.1568 1.1617 1.1617 2.3243 2.3243 2.3584 2.3584 2.5646 2.5646 2.5945 2.5945 6.0068 6.0068 6.0072 6.0072 7.3107 7.3107 7.3167 7.3167 k = 0.1029 0.0880 0.7705 ( 5634 PWs) bands (ev): -10.6851 -10.6851 -10.6851 -10.6851 -9.1837 -9.1837 -9.1836 -9.1836 -3.3720 -3.3720 -3.3720 -3.3720 -1.4445 -1.4445 -1.4440 -1.4440 -0.3751 -0.3751 -0.3747 -0.3747 1.1718 1.1718 1.1772 1.1772 2.3225 2.3225 2.3612 2.3612 2.5530 2.5530 2.5870 2.5870 6.0170 6.0170 6.0175 6.0175 7.2909 7.2909 7.2971 7.2971 k = 0.1176 0.1005 0.7705 ( 5636 PWs) bands (ev): -10.6851 -10.6851 -10.6850 -10.6850 -9.1837 -9.1837 -9.1837 -9.1837 -3.3701 -3.3701 -3.3701 -3.3701 -1.4489 -1.4489 -1.4484 -1.4484 -0.3793 -0.3793 -0.3789 -0.3789 1.1878 1.1878 1.1936 1.1936 2.3212 2.3212 2.3638 2.3638 2.5409 2.5409 2.5784 2.5784 6.0281 6.0281 6.0286 6.0286 7.2696 7.2696 7.2759 7.2759 k = 0.1324 0.1131 0.7705 ( 5642 PWs) bands (ev): -10.6850 -10.6850 -10.6850 -10.6850 -9.1838 -9.1838 -9.1838 -9.1838 -3.3682 -3.3682 -3.3682 -3.3682 -1.4534 -1.4534 -1.4529 -1.4529 -0.3834 -0.3834 -0.3831 -0.3831 1.2043 1.2043 1.2103 1.2103 2.3203 2.3203 2.3658 2.3658 2.5289 2.5289 2.5691 2.5691 6.0398 6.0398 6.0403 6.0403 7.2476 7.2476 7.2537 7.2537 k = 0.1471 0.1256 0.7705 ( 5636 PWs) bands (ev): -10.6850 -10.6850 -10.6850 -10.6850 -9.1839 -9.1839 -9.1838 -9.1838 -3.3663 -3.3663 -3.3662 -3.3662 -1.4578 -1.4578 -1.4573 -1.4573 -0.3874 -0.3874 -0.3871 -0.3871 1.2207 1.2207 1.2266 1.2266 2.3201 2.3201 2.3672 2.3672 2.5174 2.5174 2.5591 2.5591 6.0517 6.0517 6.0522 6.0522 7.2256 7.2256 7.2313 7.2313 k = 0.1618 0.1382 0.7705 ( 5632 PWs) bands (ev): -10.6850 -10.6850 -10.6850 -10.6850 -9.1839 -9.1839 -9.1839 -9.1839 -3.3645 -3.3645 -3.3644 -3.3644 -1.4620 -1.4620 -1.4615 -1.4615 -0.3912 -0.3912 -0.3908 -0.3908 1.2365 1.2365 1.2422 1.2422 2.3207 2.3207 2.3675 2.3675 2.5071 2.5071 2.5489 2.5489 6.0634 6.0634 6.0639 6.0639 7.2044 7.2044 7.2095 7.2095 k = 0.1765 0.1508 0.7705 ( 5636 PWs) bands (ev): -10.6850 -10.6850 -10.6850 -10.6850 -9.1840 -9.1840 -9.1840 -9.1840 -3.3628 -3.3628 -3.3628 -3.3628 -1.4658 -1.4658 -1.4654 -1.4654 -0.3945 -0.3945 -0.3942 -0.3942 1.2511 1.2511 1.2564 1.2564 2.3221 2.3221 2.3666 2.3666 2.4987 2.4987 2.5386 2.5386 6.0744 6.0744 6.0748 6.0748 7.1846 7.1846 7.1891 7.1891 k = 0.1912 0.1633 0.7705 ( 5632 PWs) bands (ev): -10.6850 -10.6850 -10.6849 -10.6849 -9.1841 -9.1841 -9.1840 -9.1840 -3.3614 -3.3614 -3.3613 -3.3613 -1.4691 -1.4691 -1.4688 -1.4688 -0.3973 -0.3973 -0.3971 -0.3971 1.2641 1.2641 1.2686 1.2686 2.3245 2.3245 2.3643 2.3643 2.4928 2.4928 2.5285 2.5285 6.0843 6.0843 6.0847 6.0847 7.1673 7.1673 7.1710 7.1710 k = 0.2059 0.1759 0.7705 ( 5634 PWs) bands (ev): -10.6849 -10.6849 -10.6849 -10.6849 -9.1841 -9.1841 -9.1841 -9.1841 -3.3602 -3.3602 -3.3602 -3.3602 -1.4718 -1.4718 -1.4716 -1.4716 -0.3996 -0.3996 -0.3994 -0.3994 1.2749 1.2749 1.2785 1.2785 2.3278 2.3278 2.3604 2.3604 2.4896 2.4896 2.5189 2.5189 6.0926 6.0926 6.0929 6.0929 7.1529 7.1529 7.1558 7.1558 k = 0.2206 0.1885 0.7705 ( 5630 PWs) bands (ev): -10.6849 -10.6849 -10.6849 -10.6849 -9.1841 -9.1841 -9.1841 -9.1841 -3.3593 -3.3593 -3.3593 -3.3593 -1.4738 -1.4738 -1.4736 -1.4736 -0.4012 -0.4012 -0.4011 -0.4011 1.2831 1.2831 1.2856 1.2856 2.3321 2.3321 2.3552 2.3552 2.4893 2.4893 2.5101 2.5101 6.0989 6.0989 6.0991 6.0991 7.1424 7.1424 7.1443 7.1443 k = 0.2353 0.2010 0.7705 ( 5632 PWs) bands (ev): -10.6849 -10.6849 -10.6849 -10.6849 -9.1841 -9.1841 -9.1841 -9.1841 -3.3588 -3.3588 -3.3587 -3.3587 -1.4750 -1.4750 -1.4749 -1.4749 -0.4022 -0.4022 -0.4022 -0.4022 1.2885 1.2885 1.2898 1.2898 2.3373 2.3373 2.3493 2.3493 2.4916 2.4916 2.5023 2.5023 6.1028 6.1028 6.1029 6.1029 7.1360 7.1360 7.1370 7.1370 k = 0.2500 0.2136 0.7705 ( 5636 PWs) bands (ev): -10.6849 -10.6849 -10.6849 -10.6849 -9.1842 -9.1842 -9.1841 -9.1841 -3.3586 -3.3586 -3.3586 -3.3586 -1.4754 -1.4754 -1.4754 -1.4754 -0.4025 -0.4025 -0.4025 -0.4025 1.2907 1.2907 1.2907 1.2907 2.3432 2.3432 2.3432 2.3432 2.4960 2.4960 2.4960 2.4960 6.1042 6.1042 6.1042 6.1042 7.1341 7.1341 7.1342 7.1342 k = 0.2500 0.2136 0.7705 ( 5636 PWs) bands (ev): -10.6849 -10.6849 -10.6849 -10.6849 -9.1842 -9.1842 -9.1841 -9.1841 -3.3586 -3.3586 -3.3586 -3.3586 -1.4754 -1.4754 -1.4754 -1.4754 -0.4025 -0.4025 -0.4025 -0.4025 1.2907 1.2907 1.2907 1.2907 2.3432 2.3432 2.3432 2.3432 2.4960 2.4960 2.4960 2.4960 6.1042 6.1042 6.1042 6.1042 7.1341 7.1341 7.1342 7.1342 k = 0.2407 0.2244 0.7569 ( 5634 PWs) bands (ev): -10.6850 -10.6850 -10.6850 -10.6850 -9.1840 -9.1840 -9.1840 -9.1840 -3.3585 -3.3585 -3.3585 -3.3585 -1.4753 -1.4753 -1.4748 -1.4748 -0.4033 -0.4033 -0.4018 -0.4018 1.2893 1.2893 1.2904 1.2904 2.3281 2.3281 2.3538 2.3538 2.4858 2.4858 2.5097 2.5097 6.1032 6.1032 6.1040 6.1040 7.1354 7.1354 7.1374 7.1374 k = 0.2315 0.2353 0.7433 ( 5630 PWs) bands (ev): -10.6853 -10.6853 -10.6853 -10.6853 -9.1836 -9.1836 -9.1836 -9.1836 -3.3582 -3.3582 -3.3582 -3.3582 -1.4746 -1.4746 -1.4735 -1.4735 -0.4040 -0.4040 -0.4011 -0.4011 1.2863 1.2863 1.2884 1.2884 2.3104 2.3104 2.3580 2.3580 2.4810 2.4810 2.5250 2.5250 6.1008 6.1008 6.1024 6.1024 7.1413 7.1413 7.1452 7.1452 k = 0.2222 0.2461 0.7297 ( 5638 PWs) bands (ev): -10.6858 -10.6858 -10.6858 -10.6858 -9.1829 -9.1829 -9.1829 -9.1829 -3.3577 -3.3577 -3.3577 -3.3577 -1.4731 -1.4731 -1.4715 -1.4715 -0.4047 -0.4047 -0.4004 -0.4004 1.2816 1.2816 1.2847 1.2847 2.2912 2.2912 2.3546 2.3546 2.4827 2.4827 2.5409 2.5409 6.0974 6.0974 6.0996 6.0996 7.1514 7.1514 7.1572 7.1572 k = 0.2130 0.2569 0.7161 ( 5640 PWs) bands (ev): -10.6865 -10.6865 -10.6864 -10.6864 -9.1820 -9.1820 -9.1819 -9.1819 -3.3570 -3.3570 -3.3570 -3.3570 -1.4710 -1.4710 -1.4689 -1.4689 -0.4054 -0.4054 -0.3998 -0.3998 1.2754 1.2754 1.2794 1.2794 2.2712 2.2712 2.3446 2.3446 2.4900 2.4900 2.5566 2.5566 6.0931 6.0931 6.0959 6.0959 7.1656 7.1656 7.1732 7.1732 k = 0.2037 0.2678 0.7024 ( 5638 PWs) bands (ev): -10.6873 -10.6873 -10.6873 -10.6873 -9.1808 -9.1808 -9.1807 -9.1807 -3.3561 -3.3561 -3.3561 -3.3561 -1.4683 -1.4683 -1.4656 -1.4656 -0.4062 -0.4062 -0.3992 -0.3992 1.2679 1.2679 1.2727 1.2727 2.2509 2.2509 2.3302 2.3302 2.5006 2.5006 2.5717 2.5717 6.0882 6.0882 6.0914 6.0914 7.1835 7.1835 7.1926 7.1926 k = 0.1944 0.2786 0.6888 ( 5634 PWs) bands (ev): -10.6883 -10.6883 -10.6883 -10.6883 -9.1794 -9.1794 -9.1793 -9.1793 -3.3551 -3.3551 -3.3550 -3.3550 -1.4650 -1.4650 -1.4618 -1.4618 -0.4069 -0.4069 -0.3987 -0.3987 1.2592 1.2592 1.2646 1.2646 2.2305 2.2305 2.3133 2.3133 2.5125 2.5125 2.5859 2.5859 6.0830 6.0830 6.0864 6.0864 7.2047 7.2047 7.2152 7.2152 k = 0.1852 0.2895 0.6752 ( 5646 PWs) bands (ev): -10.6894 -10.6894 -10.6894 -10.6894 -9.1778 -9.1778 -9.1777 -9.1777 -3.3538 -3.3538 -3.3538 -3.3538 -1.4611 -1.4611 -1.4575 -1.4575 -0.4077 -0.4077 -0.3982 -0.3982 1.2495 1.2495 1.2555 1.2555 2.2103 2.2103 2.2949 2.2949 2.5248 2.5248 2.5988 2.5988 6.0777 6.0777 6.0812 6.0812 7.2285 7.2285 7.2403 7.2403 k = 0.1759 0.3003 0.6616 ( 5644 PWs) bands (ev): -10.6907 -10.6907 -10.6907 -10.6907 -9.1760 -9.1760 -9.1759 -9.1759 -3.3525 -3.3525 -3.3524 -3.3524 -1.4568 -1.4568 -1.4528 -1.4528 -0.4085 -0.4085 -0.3980 -0.3980 1.2390 1.2390 1.2454 1.2454 2.1904 2.1904 2.2758 2.2758 2.5366 2.5366 2.6105 2.6105 6.0726 6.0726 6.0761 6.0761 7.2546 7.2546 7.2675 7.2675 k = 0.1667 0.3111 0.6480 ( 5650 PWs) bands (ev): -10.6921 -10.6921 -10.6920 -10.6920 -9.1740 -9.1740 -9.1739 -9.1739 -3.3509 -3.3509 -3.3508 -3.3508 -1.4520 -1.4520 -1.4476 -1.4476 -0.4094 -0.4094 -0.3978 -0.3978 1.2280 1.2280 1.2346 1.2346 2.1711 2.1711 2.2563 2.2563 2.5476 2.5476 2.6207 2.6207 6.0679 6.0679 6.0712 6.0712 7.2824 7.2824 7.2962 7.2962 k = 0.1574 0.3220 0.6344 ( 5648 PWs) bands (ev): -10.6936 -10.6936 -10.6935 -10.6935 -9.1719 -9.1719 -9.1718 -9.1718 -3.3493 -3.3493 -3.3492 -3.3492 -1.4469 -1.4469 -1.4421 -1.4421 -0.4104 -0.4104 -0.3979 -0.3979 1.2166 1.2166 1.2234 1.2234 2.1523 2.1523 2.2367 2.2367 2.5576 2.5576 2.6294 2.6294 6.0638 6.0638 6.0669 6.0669 7.3115 7.3115 7.3261 7.3261 k = 0.1481 0.3328 0.6208 ( 5644 PWs) bands (ev): -10.6951 -10.6951 -10.6951 -10.6951 -9.1697 -9.1697 -9.1696 -9.1696 -3.3475 -3.3475 -3.3474 -3.3474 -1.4414 -1.4414 -1.4364 -1.4364 -0.4114 -0.4114 -0.3982 -0.3982 1.2051 1.2051 1.2119 1.2119 2.1342 2.1342 2.2172 2.2172 2.5665 2.5665 2.6365 2.6365 6.0604 6.0604 6.0632 6.0632 7.3413 7.3413 7.3565 7.3565 k = 0.1389 0.3436 0.6071 ( 5634 PWs) bands (ev): -10.6967 -10.6967 -10.6966 -10.6966 -9.1674 -9.1674 -9.1673 -9.1673 -3.3456 -3.3456 -3.3455 -3.3455 -1.4358 -1.4358 -1.4305 -1.4305 -0.4125 -0.4125 -0.3987 -0.3987 1.1937 1.1937 1.2004 1.2004 2.1168 2.1168 2.1978 2.1978 2.5743 2.5743 2.6422 2.6422 6.0578 6.0578 6.0602 6.0602 7.3714 7.3714 7.3870 7.3870 k = 0.1296 0.3545 0.5935 ( 5638 PWs) bands (ev): -10.6983 -10.6983 -10.6983 -10.6983 -9.1651 -9.1651 -9.1650 -9.1650 -3.3437 -3.3437 -3.3436 -3.3436 -1.4300 -1.4300 -1.4245 -1.4245 -0.4137 -0.4137 -0.3995 -0.3995 1.1826 1.1826 1.1892 1.1892 2.1001 2.1001 2.1787 2.1787 2.5809 2.5809 2.6464 2.6464 6.0560 6.0560 6.0580 6.0580 7.4014 7.4014 7.4174 7.4174 k = 0.1204 0.3653 0.5799 ( 5640 PWs) bands (ev): -10.6999 -10.6999 -10.6999 -10.6999 -9.1628 -9.1628 -9.1627 -9.1627 -3.3418 -3.3418 -3.3416 -3.3416 -1.4241 -1.4241 -1.4185 -1.4185 -0.4150 -0.4150 -0.4005 -0.4005 1.1720 1.1720 1.1783 1.1783 2.0844 2.0844 2.1599 2.1599 2.5865 2.5865 2.6491 2.6491 6.0551 6.0551 6.0567 6.0567 7.4310 7.4310 7.4471 7.4471 k = 0.1111 0.3762 0.5663 ( 5640 PWs) bands (ev): -10.7016 -10.7016 -10.7015 -10.7015 -9.1605 -9.1605 -9.1604 -9.1604 -3.3398 -3.3398 -3.3397 -3.3397 -1.4182 -1.4182 -1.4126 -1.4126 -0.4163 -0.4163 -0.4018 -0.4018 1.1620 1.1620 1.1681 1.1681 2.0695 2.0695 2.1415 2.1415 2.5912 2.5912 2.6506 2.6506 6.0548 6.0548 6.0560 6.0560 7.4598 7.4598 7.4759 7.4759 k = 0.1019 0.3870 0.5527 ( 5632 PWs) bands (ev): -10.7031 -10.7031 -10.7031 -10.7031 -9.1582 -9.1582 -9.1581 -9.1581 -3.3378 -3.3378 -3.3377 -3.3377 -1.4124 -1.4124 -1.4068 -1.4068 -0.4177 -0.4177 -0.4033 -0.4033 1.1528 1.1528 1.1585 1.1585 2.0555 2.0555 2.1236 2.1236 2.5950 2.5950 2.6510 2.6510 6.0552 6.0552 6.0561 6.0561 7.4876 7.4876 7.5033 7.5033 k = 0.0926 0.3978 0.5391 ( 5626 PWs) bands (ev): -10.7046 -10.7046 -10.7046 -10.7046 -9.1560 -9.1560 -9.1560 -9.1560 -3.3359 -3.3359 -3.3358 -3.3358 -1.4068 -1.4068 -1.4013 -1.4013 -0.4190 -0.4190 -0.4050 -0.4050 1.1445 1.1445 1.1498 1.1498 2.0426 2.0426 2.1063 2.1063 2.5982 2.5982 2.6503 2.6503 6.0562 6.0562 6.0567 6.0567 7.5139 7.5139 7.5293 7.5293 k = 0.0833 0.4087 0.5254 ( 5626 PWs) bands (ev): -10.7061 -10.7061 -10.7060 -10.7060 -9.1540 -9.1540 -9.1539 -9.1539 -3.3340 -3.3340 -3.3339 -3.3339 -1.4014 -1.4014 -1.3961 -1.3961 -0.4204 -0.4204 -0.4070 -0.4070 1.1371 1.1371 1.1420 1.1420 2.0309 2.0309 2.0896 2.0896 2.6009 2.6009 2.6488 2.6488 6.0576 6.0576 6.0579 6.0579 7.5387 7.5387 7.5534 7.5534 k = 0.0741 0.4195 0.5118 ( 5620 PWs) bands (ev): -10.7074 -10.7074 -10.7074 -10.7074 -9.1520 -9.1520 -9.1520 -9.1520 -3.3323 -3.3323 -3.3322 -3.3322 -1.3962 -1.3962 -1.3913 -1.3913 -0.4216 -0.4216 -0.4090 -0.4090 1.1306 1.1306 1.1351 1.1351 2.0204 2.0204 2.0738 2.0738 2.6031 2.6031 2.6466 2.6466 6.0593 6.0593 6.0594 6.0594 7.5616 7.5616 7.5754 7.5754 k = 0.0648 0.4303 0.4982 ( 5614 PWs) bands (ev): -10.7087 -10.7087 -10.7086 -10.7086 -9.1503 -9.1503 -9.1502 -9.1502 -3.3307 -3.3307 -3.3306 -3.3306 -1.3915 -1.3915 -1.3869 -1.3869 -0.4228 -0.4228 -0.4112 -0.4112 1.1251 1.1251 1.1291 1.1291 2.0112 2.0112 2.0589 2.0589 2.6051 2.6051 2.6439 2.6439 6.0611 6.0611 6.0612 6.0612 7.5824 7.5824 7.5952 7.5952 k = 0.0556 0.4412 0.4846 ( 5610 PWs) bands (ev): -10.7097 -10.7097 -10.7097 -10.7097 -9.1487 -9.1487 -9.1486 -9.1486 -3.3292 -3.3292 -3.3291 -3.3291 -1.3872 -1.3872 -1.3830 -1.3830 -0.4237 -0.4237 -0.4134 -0.4134 1.1205 1.1205 1.1240 1.1240 2.0034 2.0034 2.0451 2.0451 2.6070 2.6070 2.6407 2.6407 6.0629 6.0629 6.0631 6.0631 7.6011 7.6011 7.6125 7.6125 k = 0.0463 0.4520 0.4710 ( 5612 PWs) bands (ev): -10.7107 -10.7107 -10.7107 -10.7107 -9.1473 -9.1473 -9.1473 -9.1473 -3.3279 -3.3279 -3.3278 -3.3278 -1.3833 -1.3833 -1.3798 -1.3798 -0.4245 -0.4245 -0.4156 -0.4156 1.1169 1.1169 1.1198 1.1198 1.9972 1.9972 2.0324 2.0324 2.6089 2.6089 2.6373 2.6373 6.0647 6.0647 6.0650 6.0650 7.6173 7.6173 7.6272 7.6272 k = 0.0370 0.4629 0.4574 ( 5610 PWs) bands (ev): -10.7115 -10.7115 -10.7115 -10.7115 -9.1462 -9.1462 -9.1461 -9.1461 -3.3268 -3.3268 -3.3268 -3.3268 -1.3800 -1.3800 -1.3771 -1.3771 -0.4250 -0.4250 -0.4176 -0.4176 1.1140 1.1140 1.1164 1.1164 1.9926 1.9926 2.0212 2.0212 2.6108 2.6108 2.6338 2.6338 6.0663 6.0663 6.0666 6.0666 7.6310 7.6310 7.6392 7.6392 k = 0.0278 0.4737 0.4437 ( 5608 PWs) bands (ev): -10.7121 -10.7121 -10.7121 -10.7121 -9.1453 -9.1453 -9.1452 -9.1452 -3.3259 -3.3259 -3.3259 -3.3259 -1.3773 -1.3773 -1.3751 -1.3751 -0.4252 -0.4252 -0.4195 -0.4195 1.1120 1.1120 1.1138 1.1138 1.9898 1.9898 2.0115 2.0115 2.6129 2.6129 2.6303 2.6303 6.0677 6.0677 6.0680 6.0680 7.6421 7.6421 7.6484 7.6484 k = 0.0185 0.4845 0.4301 ( 5608 PWs) bands (ev): -10.7126 -10.7126 -10.7126 -10.7126 -9.1446 -9.1446 -9.1446 -9.1446 -3.3253 -3.3253 -3.3253 -3.3253 -1.3752 -1.3752 -1.3737 -1.3737 -0.4251 -0.4251 -0.4212 -0.4212 1.1106 1.1106 1.1119 1.1119 1.9888 1.9888 2.0033 2.0033 2.6152 2.6152 2.6269 2.6269 6.0688 6.0688 6.0690 6.0690 7.6504 7.6504 7.6546 7.6546 k = 0.0093 0.4954 0.4165 ( 5614 PWs) bands (ev): -10.7129 -10.7129 -10.7128 -10.7128 -9.1442 -9.1442 -9.1442 -9.1442 -3.3249 -3.3249 -3.3249 -3.3249 -1.3738 -1.3738 -1.3730 -1.3730 -0.4246 -0.4246 -0.4227 -0.4227 1.1100 1.1100 1.1106 1.1106 1.9897 1.9897 1.9970 1.9970 2.6177 2.6177 2.6236 2.6236 6.0695 6.0695 6.0696 6.0696 7.6558 7.6558 7.6580 7.6580 k = 0.0000 0.5062 0.4029 ( 5612 PWs) bands (ev): -10.7129 -10.7129 -10.7129 -10.7129 -9.1441 -9.1441 -9.1440 -9.1440 -3.3248 -3.3248 -3.3248 -3.3248 -1.3731 -1.3731 -1.3731 -1.3731 -0.4238 -0.4238 -0.4238 -0.4238 1.1100 1.1100 1.1100 1.1100 1.9924 1.9924 1.9924 1.9924 2.6205 2.6205 2.6205 2.6205 6.0697 6.0697 6.0698 6.0698 7.6584 7.6584 7.6584 7.6584 k = 0.0000 0.5062 0.4029 ( 5612 PWs) bands (ev): -10.7129 -10.7129 -10.7129 -10.7129 -9.1441 -9.1441 -9.1440 -9.1440 -3.3248 -3.3248 -3.3248 -3.3248 -1.3731 -1.3731 -1.3731 -1.3731 -0.4238 -0.4238 -0.4238 -0.4238 1.1100 1.1100 1.1100 1.1100 1.9924 1.9924 1.9924 1.9924 2.6205 2.6205 2.6205 2.6205 6.0697 6.0697 6.0698 6.0698 7.6584 7.6584 7.6584 7.6584 k = 0.0177 0.5121 0.3955 ( 5612 PWs) bands (ev): -10.7322 -10.7322 -10.6932 -10.6932 -9.1502 -9.1502 -9.1384 -9.1384 -3.3371 -3.3371 -3.3124 -3.3124 -1.3754 -1.3754 -1.3702 -1.3702 -0.4734 -0.4734 -0.3731 -0.3731 1.1038 1.1038 1.1170 1.1170 1.9708 1.9708 2.0142 2.0142 2.6144 2.6144 2.6254 2.6254 6.0446 6.0446 6.0922 6.0922 7.6226 7.6226 7.6869 7.6869 k = 0.0355 0.5180 0.3881 ( 5619 PWs) bands (ev): -10.7511 -10.7511 -10.6730 -10.6730 -9.1569 -9.1569 -9.1335 -9.1335 -3.3496 -3.3496 -3.2998 -3.2998 -1.3772 -1.3772 -1.3666 -1.3666 -0.5217 -0.5217 -0.3216 -0.3216 1.0987 1.0987 1.1249 1.1249 1.9494 1.9494 2.0362 2.0362 2.6071 2.6071 2.6288 2.6288 6.0173 6.0173 6.1114 6.1114 7.5818 7.5818 7.7064 7.7064 k = 0.0532 0.5238 0.3807 ( 5623 PWs) bands (ev): -10.7696 -10.7696 -10.6523 -10.6523 -9.1641 -9.1641 -9.1291 -9.1291 -3.3625 -3.3625 -3.2867 -3.2867 -1.3784 -1.3784 -1.3624 -1.3624 -0.5685 -0.5685 -0.2696 -0.2696 1.0948 1.0948 1.1334 1.1334 1.9281 1.9281 2.0586 2.0586 2.5987 2.5987 2.6307 2.6307 5.9883 5.9883 6.1271 6.1271 7.5385 7.5385 7.7153 7.7153 k = 0.0710 0.5297 0.3734 ( 5623 PWs) bands (ev): -10.7877 -10.7877 -10.6311 -10.6311 -9.1718 -9.1718 -9.1254 -9.1254 -3.3762 -3.3762 -3.2730 -3.2730 -1.3789 -1.3789 -1.3574 -1.3574 -0.6137 -0.6137 -0.2173 -0.2173 1.0920 1.0920 1.1423 1.1423 1.9067 1.9067 2.0814 2.0814 2.5894 2.5894 2.6309 2.6309 5.9580 5.9580 6.1389 6.1389 7.4951 7.4951 7.7127 7.7127 k = 0.0887 0.5356 0.3660 ( 5623 PWs) bands (ev): -10.8055 -10.8055 -10.6093 -10.6093 -9.1797 -9.1797 -9.1223 -9.1223 -3.3908 -3.3908 -3.2586 -3.2586 -1.3787 -1.3787 -1.3515 -1.3515 -0.6570 -0.6570 -0.1649 -0.1649 1.0905 1.0905 1.1516 1.1516 1.8851 1.8851 2.1044 2.1044 2.5792 2.5792 2.6293 2.6293 5.9269 5.9269 6.1465 6.1465 7.4538 7.4538 7.6984 7.6984 k = 0.1064 0.5415 0.3586 ( 5628 PWs) bands (ev): -10.8230 -10.8230 -10.5871 -10.5871 -9.1880 -9.1880 -9.1199 -9.1199 -3.4066 -3.4066 -3.2434 -3.2434 -1.3777 -1.3777 -1.3445 -1.3445 -0.6983 -0.6983 -0.1128 -0.1128 1.0904 1.0904 1.1609 1.1609 1.8633 1.8633 2.1277 2.1277 2.5681 2.5681 2.6258 2.6258 5.8954 5.8954 6.1501 6.1501 7.4165 7.4165 7.6728 7.6728 k = 0.1242 0.5474 0.3512 ( 5626 PWs) bands (ev): -10.8402 -10.8402 -10.5643 -10.5643 -9.1965 -9.1965 -9.1180 -9.1180 -3.4240 -3.4240 -3.2273 -3.2273 -1.3759 -1.3759 -1.3364 -1.3364 -0.7374 -0.7374 -0.0613 -0.0613 1.0916 1.0916 1.1701 1.1701 1.8411 1.8411 2.1512 2.1512 2.5565 2.5565 2.6203 2.6203 5.8638 5.8638 6.1498 6.1498 7.3848 7.3848 7.6372 7.6372 k = 0.1419 0.5532 0.3438 ( 5626 PWs) bands (ev): -10.8573 -10.8573 -10.5410 -10.5410 -9.2050 -9.2050 -9.1168 -9.1168 -3.4430 -3.4430 -3.2103 -3.2103 -1.3732 -1.3732 -1.3269 -1.3269 -0.7742 -0.7742 -0.0106 -0.0106 1.0941 1.0941 1.1789 1.1789 1.8183 1.8183 2.1748 2.1748 2.5442 2.5442 2.6127 2.6127 5.8326 5.8326 6.1462 6.1462 7.3596 7.3596 7.5931 7.5931 k = 0.1597 0.5591 0.3364 ( 5623 PWs) bands (ev): -10.8742 -10.8742 -10.5172 -10.5172 -9.2136 -9.2136 -9.1162 -9.1162 -3.4639 -3.4639 -3.1926 -3.1926 -1.3696 -1.3696 -1.3160 -1.3160 -0.8085 -0.8085 0.0391 0.0391 1.0979 1.0979 1.1870 1.1870 1.7950 1.7950 2.1982 2.1982 2.5316 2.5316 2.6030 2.6030 5.8020 5.8020 6.1400 6.1400 7.3415 7.3415 7.5426 7.5426 k = 0.1774 0.5650 0.3290 ( 5624 PWs) bands (ev): -10.8910 -10.8910 -10.4928 -10.4928 -9.2222 -9.2222 -9.1162 -9.1162 -3.4868 -3.4868 -3.1740 -3.1740 -1.3649 -1.3649 -1.3039 -1.3039 -0.8400 -0.8400 0.0874 0.0874 1.1030 1.1030 1.1943 1.1943 1.7710 1.7710 2.2211 2.2211 2.5185 2.5185 2.5913 2.5913 5.7723 5.7723 6.1325 6.1325 7.3304 7.3304 7.4879 7.4879 k = 0.1951 0.5709 0.3217 ( 5616 PWs) bands (ev): -10.9077 -10.9077 -10.4680 -10.4680 -9.2305 -9.2305 -9.1166 -9.1166 -3.5117 -3.5117 -3.1548 -3.1548 -1.3591 -1.3591 -1.2906 -1.2906 -0.8684 -0.8684 0.1341 0.1341 1.1091 1.1091 1.2006 1.2006 1.7465 1.7465 2.2430 2.2430 2.5052 2.5052 2.5779 2.5779 5.7435 5.7435 6.1246 6.1246 7.3257 7.3257 7.4312 7.4312 k = 0.2129 0.5767 0.3143 ( 5628 PWs) bands (ev): -10.9244 -10.9244 -10.4426 -10.4426 -9.2385 -9.2385 -9.1175 -9.1175 -3.5388 -3.5388 -3.1350 -3.1350 -1.3521 -1.3521 -1.2766 -1.2766 -0.8932 -0.8932 0.1792 0.1792 1.1159 1.1159 1.2057 1.2057 1.7216 1.7216 2.2631 2.2631 2.4915 2.4915 2.5638 2.5638 5.7160 5.7160 6.1177 6.1177 7.3243 7.3243 7.3769 7.3769 k = 0.2306 0.5826 0.3069 ( 5623 PWs) bands (ev): -10.9411 -10.9411 -10.4169 -10.4169 -9.2462 -9.2462 -9.1189 -9.1189 -3.5679 -3.5679 -3.1148 -3.1148 -1.3439 -1.3439 -1.2626 -1.2626 -0.9139 -0.9139 0.2223 0.2223 1.1229 1.1229 1.2094 1.2094 1.6965 1.6965 2.2803 2.2803 2.4769 2.4769 2.5505 2.5505 5.6898 5.6898 6.1130 6.1130 7.3019 7.3019 7.3502 7.3502 k = 0.2484 0.5885 0.2995 ( 5627 PWs) bands (ev): -10.9578 -10.9578 -10.3906 -10.3906 -9.2533 -9.2533 -9.1206 -9.1206 -3.5990 -3.5990 -3.0944 -3.0944 -1.3345 -1.3345 -1.2492 -1.2492 -0.9295 -0.9295 0.2635 0.2635 1.1296 1.1296 1.2118 1.2118 1.6716 1.6716 2.2931 2.2931 2.4603 2.4603 2.5406 2.5406 5.6648 5.6648 6.1116 6.1116 7.2514 7.2514 7.3589 7.3589 k = 0.2661 0.5944 0.2921 ( 5624 PWs) bands (ev): -10.9747 -10.9747 -10.3640 -10.3640 -9.2599 -9.2599 -9.1226 -9.1226 -3.6320 -3.6320 -3.0739 -3.0739 -1.3241 -1.3241 -1.2374 -1.2374 -0.9392 -0.9392 0.3028 0.3028 1.1350 1.1350 1.2129 1.2129 1.6477 1.6477 2.2999 2.2999 2.4404 2.4404 2.5369 2.5369 5.6412 5.6412 6.1143 6.1143 7.2000 7.2000 7.3763 7.3763 k = 0.2839 0.6003 0.2847 ( 5626 PWs) bands (ev): -10.9916 -10.9916 -10.3371 -10.3371 -9.2658 -9.2658 -9.1250 -9.1250 -3.6667 -3.6667 -3.0535 -3.0535 -1.3132 -1.3132 -1.2278 -1.2278 -0.9420 -0.9420 0.3400 0.3400 1.1382 1.1382 1.2127 1.2127 1.6255 1.6255 2.2995 2.2995 2.4169 2.4169 2.5410 2.5410 5.6189 5.6189 6.1217 6.1217 7.1521 7.1521 7.3983 7.3983 k = 0.3016 0.6061 0.2773 ( 5629 PWs) bands (ev): -11.0087 -11.0087 -10.3098 -10.3098 -9.2710 -9.2710 -9.1275 -9.1275 -3.7030 -3.7030 -3.0334 -3.0334 -1.3026 -1.3026 -1.2203 -1.2203 -0.9376 -0.9376 0.3753 0.3753 1.1380 1.1380 1.2109 1.2109 1.6062 1.6062 2.2915 2.2915 2.3909 2.3909 2.5524 2.5524 5.5980 5.5980 6.1345 6.1345 7.1092 7.1092 7.4235 7.4235 k = 0.3193 0.6120 0.2700 ( 5628 PWs) bands (ev): -11.0260 -11.0260 -10.2822 -10.2822 -9.2753 -9.2753 -9.1303 -9.1303 -3.7406 -3.7406 -3.0139 -3.0139 -1.2939 -1.2939 -1.2132 -1.2132 -0.9263 -0.9263 0.4089 0.4089 1.1338 1.1338 1.2072 1.2072 1.5909 1.5909 2.2760 2.2760 2.3640 2.3640 2.5694 2.5694 5.5785 5.5785 6.1528 6.1528 7.0722 7.0722 7.4512 7.4512 k = 0.3371 0.6179 0.2626 ( 5632 PWs) bands (ev): -11.0434 -11.0434 -10.2544 -10.2544 -9.2787 -9.2787 -9.1332 -9.1332 -3.7793 -3.7793 -2.9951 -2.9951 -1.2895 -1.2895 -1.2038 -1.2038 -0.9092 -0.9092 0.4409 0.4409 1.1250 1.1250 1.2008 1.2008 1.5809 1.5809 2.2531 2.2531 2.3382 2.3382 2.5901 2.5901 5.5605 5.5605 6.1768 6.1768 7.0418 7.0418 7.4803 7.4803 k = 0.3371 0.6179 0.2626 ( 5632 PWs) bands (ev): -11.0434 -11.0434 -10.2544 -10.2544 -9.2787 -9.2787 -9.1332 -9.1332 -3.7793 -3.7793 -2.9951 -2.9951 -1.2895 -1.2895 -1.2038 -1.2038 -0.9092 -0.9092 0.4409 0.4409 1.1250 1.1250 1.2008 1.2008 1.5809 1.5809 2.2531 2.2531 2.3382 2.3382 2.5901 2.5901 5.5605 5.5605 6.1768 6.1768 7.0418 7.0418 7.4803 7.4803 k = 0.3461 0.6073 0.2480 ( 5640 PWs) bands (ev): -11.0772 -11.0772 -10.1995 -10.1995 -9.2844 -9.2844 -9.1388 -9.1388 -3.8572 -3.8572 -2.9598 -2.9598 -1.2913 -1.2913 -1.1724 -1.1724 -0.8692 -0.8692 0.5006 0.5006 1.1033 1.1033 1.1846 1.1846 1.5673 1.5673 2.1906 2.1906 2.2943 2.2943 2.6346 2.6346 5.5285 5.5285 6.2342 6.2342 6.9919 6.9919 7.5397 7.5397 k = 0.3552 0.5967 0.2334 ( 5640 PWs) bands (ev): -11.1093 -11.1093 -10.1453 -10.1453 -9.2900 -9.2900 -9.1443 -9.1443 -3.9357 -3.9357 -2.9262 -2.9262 -1.2971 -1.2971 -1.1305 -1.1305 -0.8268 -0.8268 0.5566 0.5566 1.0814 1.0814 1.1681 1.1681 1.5543 1.5543 2.1133 2.1133 2.2566 2.2566 2.6797 2.6797 5.5007 5.5007 6.3007 6.3007 6.9487 6.9487 7.5994 7.5994 k = 0.3642 0.5861 0.2188 ( 5640 PWs) bands (ev): -11.1396 -11.1396 -10.0920 -10.0920 -9.2953 -9.2953 -9.1497 -9.1497 -4.0141 -4.0141 -2.8945 -2.8945 -1.3026 -1.3026 -1.0834 -1.0834 -0.7823 -0.7823 0.6089 0.6089 1.0595 1.0595 1.1515 1.1515 1.5415 1.5415 2.0284 2.0284 2.2200 2.2200 2.7246 2.7246 5.4767 5.4767 6.3763 6.3763 6.9121 6.9121 7.6577 7.6577 k = 0.3733 0.5755 0.2042 ( 5640 PWs) bands (ev): -11.1682 -11.1682 -10.0399 -10.0399 -9.3005 -9.3005 -9.1548 -9.1548 -4.0915 -4.0915 -2.8647 -2.8647 -1.3067 -1.3067 -1.0328 -1.0328 -0.7360 -0.7360 0.6576 0.6576 1.0375 1.0375 1.1349 1.1349 1.5287 1.5287 1.9394 1.9394 2.1826 2.1826 2.7687 2.7687 5.4565 5.4565 6.4607 6.4607 6.8817 6.8817 7.7127 7.7127 k = 0.3823 0.5649 0.1896 ( 5642 PWs) bands (ev): -11.1949 -11.1949 -9.9893 -9.9893 -9.3054 -9.3054 -9.1596 -9.1596 -4.1672 -4.1672 -2.8367 -2.8367 -1.3091 -1.3091 -0.9794 -0.9794 -0.6882 -0.6882 0.7029 0.7029 1.0153 1.0153 1.1188 1.1188 1.5154 1.5154 1.8481 1.8481 2.1441 2.1441 2.8116 2.8116 5.4397 5.4397 6.5539 6.5539 6.8572 6.8572 7.7558 7.7558 k = 0.3914 0.5543 0.1750 ( 5634 PWs) bands (ev): -11.2197 -11.2197 -9.9406 -9.9406 -9.3101 -9.3101 -9.1642 -9.1642 -4.2406 -4.2406 -2.8107 -2.8107 -1.3101 -1.3101 -0.9238 -0.9238 -0.6393 -0.6393 0.7450 0.7450 0.9928 0.9928 1.1034 1.1034 1.5012 1.5012 1.7559 1.7559 2.1048 2.1048 2.8530 2.8530 5.4263 5.4263 6.6555 6.6555 6.8381 6.8381 7.7137 7.7137 k = 0.4004 0.5437 0.1605 ( 5634 PWs) bands (ev): -11.2427 -11.2427 -9.8940 -9.8940 -9.3145 -9.3145 -9.1686 -9.1686 -4.3109 -4.3109 -2.7867 -2.7867 -1.3099 -1.3099 -0.8665 -0.8665 -0.5897 -0.5897 0.7839 0.7839 0.9700 0.9700 1.0891 1.0891 1.4855 1.4855 1.6643 1.6643 2.0652 2.0652 2.8925 2.8925 5.4160 5.4160 6.7646 6.7646 6.8242 6.8242 7.6307 7.6307 k = 0.4095 0.5331 0.1459 ( 5626 PWs) bands (ev): -11.2638 -11.2638 -9.8498 -9.8498 -9.3186 -9.3186 -9.1726 -9.1726 -4.3777 -4.3777 -2.7647 -2.7647 -1.3088 -1.3088 -0.8080 -0.8080 -0.5398 -0.5398 0.8196 0.8196 0.9469 0.9469 1.0762 1.0762 1.4670 1.4670 1.5755 1.5755 2.0260 2.0260 2.9299 2.9299 5.4083 5.4083 6.8130 6.8130 6.8827 6.8827 7.5491 7.5491 k = 0.4185 0.5225 0.1313 ( 5634 PWs) bands (ev): -11.2829 -11.2829 -9.8084 -9.8084 -9.3223 -9.3223 -9.1763 -9.1763 -4.4401 -4.4401 -2.7447 -2.7447 -1.3070 -1.3070 -0.7489 -0.7489 -0.4902 -0.4902 0.8515 0.8515 0.9237 0.9237 1.0653 1.0653 1.4384 1.4384 1.4979 1.4979 1.9879 1.9879 2.9648 2.9648 5.4031 5.4031 6.8068 6.8068 7.0059 7.0059 7.4722 7.4722 k = 0.4276 0.5120 0.1167 ( 5620 PWs) bands (ev): -11.3001 -11.3001 -9.7702 -9.7702 -9.3258 -9.3258 -9.1796 -9.1796 -4.4978 -4.4978 -2.7268 -2.7268 -1.3048 -1.3048 -0.6900 -0.6900 -0.4415 -0.4415 0.8766 0.8766 0.9030 0.9030 1.0570 1.0570 1.3782 1.3782 1.4542 1.4542 1.9516 1.9516 2.9971 2.9971 5.4000 5.4000 6.8034 6.8034 7.1352 7.1352 7.4011 7.4011 k = 0.4366 0.5014 0.1021 ( 5620 PWs) bands (ev): -11.3153 -11.3153 -9.7355 -9.7355 -9.3288 -9.3288 -9.1826 -9.1826 -4.5500 -4.5500 -2.7110 -2.7110 -1.3024 -1.3024 -0.6321 -0.6321 -0.3944 -0.3944 0.8708 0.8708 0.9083 0.9083 1.0522 1.0522 1.3021 1.3021 1.4304 1.4304 1.9178 1.9178 3.0263 3.0263 5.3986 5.3986 6.8022 6.8022 7.2683 7.2683 7.3372 7.3372 k = 0.4457 0.4908 0.0875 ( 5620 PWs) bands (ev): -11.3285 -11.3285 -9.7046 -9.7046 -9.3315 -9.3315 -9.1852 -9.1852 -4.5964 -4.5964 -2.6972 -2.6972 -1.3000 -1.3000 -0.5763 -0.5763 -0.3500 -0.3500 0.8486 0.8486 0.9239 0.9239 1.0516 1.0516 1.2289 1.2289 1.4100 1.4100 1.8872 1.8872 3.0522 3.0522 5.3985 5.3985 6.8027 6.8027 7.2772 7.2772 7.4078 7.4078 k = 0.4547 0.4802 0.0729 ( 5632 PWs) bands (ev): -11.3397 -11.3397 -9.6779 -9.6779 -9.3338 -9.3338 -9.1875 -9.1875 -4.6365 -4.6365 -2.6855 -2.6855 -1.2977 -1.2977 -0.5241 -0.5241 -0.3091 -0.3091 0.8261 0.8261 0.9331 0.9331 1.0543 1.0543 1.1651 1.1651 1.3906 1.3906 1.8603 1.8603 3.0747 3.0747 5.3993 5.3993 6.8042 6.8042 7.2274 7.2274 7.5459 7.5459 k = 0.4638 0.4696 0.0583 ( 5644 PWs) bands (ev): -11.3489 -11.3489 -9.6556 -9.6556 -9.3357 -9.3357 -9.1893 -9.1893 -4.6699 -4.6699 -2.6760 -2.6760 -1.2956 -1.2956 -0.4771 -0.4771 -0.2731 -0.2731 0.8053 0.8053 0.9347 0.9347 1.0533 1.0533 1.1201 1.1201 1.3722 1.3722 1.8376 1.8376 3.0934 3.0934 5.4006 5.4006 6.8063 6.8063 7.1856 7.1856 7.6821 7.6821 k = 0.4728 0.4590 0.0438 ( 5642 PWs) bands (ev): -11.3560 -11.3560 -9.6379 -9.6379 -9.3372 -9.3372 -9.1908 -9.1908 -4.6963 -4.6963 -2.6685 -2.6685 -1.2939 -1.2939 -0.4373 -0.4373 -0.2431 -0.2431 0.7872 0.7872 0.9292 0.9292 1.0359 1.0359 1.1072 1.1072 1.3556 1.3556 1.8196 1.8196 3.1081 3.1081 5.4021 5.4021 6.8085 6.8085 7.1524 7.1524 7.8105 7.8105 k = 0.4819 0.4484 0.0292 ( 5648 PWs) bands (ev): -11.3611 -11.3611 -9.6252 -9.6252 -9.3382 -9.3382 -9.1918 -9.1918 -4.7153 -4.7153 -2.6632 -2.6632 -1.2926 -1.2926 -0.4068 -0.4068 -0.2205 -0.2205 0.7730 0.7730 0.9188 0.9188 1.0155 1.0155 1.1123 1.1123 1.3418 1.3418 1.8065 1.8065 3.1188 3.1188 5.4034 5.4034 6.8103 6.8103 7.1283 7.1283 7.9211 7.9211 k = 0.4909 0.4378 0.0146 ( 5656 PWs) bands (ev): -11.3642 -11.3642 -9.6175 -9.6175 -9.3389 -9.3389 -9.1924 -9.1924 -4.7268 -4.7268 -2.6600 -2.6600 -1.2918 -1.2918 -0.3875 -0.3875 -0.2064 -0.2064 0.7640 0.7640 0.9085 0.9085 1.0039 1.0039 1.1188 1.1188 1.3326 1.3326 1.7986 1.7986 3.1252 3.1252 5.4042 5.4042 6.8116 6.8116 7.1137 7.1137 7.9984 7.9984 k = 0.5000 0.4272-0.0000 ( 5664 PWs) bands (ev): -11.3652 -11.3652 -9.6149 -9.6149 -9.3391 -9.3391 -9.1926 -9.1926 -4.7306 -4.7306 -2.6590 -2.6590 -1.2915 -1.2915 -0.3809 -0.3809 -0.2016 -0.2016 0.7609 0.7609 0.9043 0.9043 1.0004 1.0004 1.1214 1.1214 1.3293 1.3293 1.7959 1.7959 3.1274 3.1274 5.4046 5.4046 6.8120 6.8120 7.1089 7.1089 8.0264 8.0264 k = 0.5000 0.4272-0.0000 ( 5664 PWs) bands (ev): -11.3652 -11.3652 -9.6149 -9.6149 -9.3391 -9.3391 -9.1926 -9.1926 -4.7306 -4.7306 -2.6590 -2.6590 -1.2915 -1.2915 -0.3809 -0.3809 -0.2016 -0.2016 0.7609 0.7609 0.9043 0.9043 1.0004 1.0004 1.1214 1.1214 1.3293 1.3293 1.7959 1.7959 3.1274 3.1274 5.4046 5.4046 6.8120 6.8120 7.1089 7.1089 8.0264 8.0264 k = 0.4848 0.4143-0.0000 ( 5652 PWs) bands (ev): -11.3657 -11.3657 -9.6149 -9.6149 -9.3383 -9.3383 -9.1925 -9.1925 -4.7303 -4.7303 -2.6601 -2.6601 -1.2929 -1.2929 -0.3816 -0.3816 -0.2030 -0.2030 0.7591 0.7591 0.9029 0.9029 0.9941 0.9941 1.1305 1.1305 1.3315 1.3315 1.7977 1.7977 3.1265 3.1265 5.4076 5.4076 6.8148 6.8148 7.1129 7.1129 8.0184 8.0184 k = 0.4697 0.4013-0.0000 ( 5656 PWs) bands (ev): -11.3670 -11.3670 -9.6147 -9.6147 -9.3358 -9.3358 -9.1922 -9.1922 -4.7294 -4.7294 -2.6634 -2.6634 -1.2969 -1.2969 -0.3839 -0.3839 -0.2074 -0.2074 0.7538 0.7538 0.8981 0.8981 0.9808 0.9808 1.1528 1.1528 1.3382 1.3382 1.8030 1.8030 3.1239 3.1239 5.4168 5.4168 6.8234 6.8234 7.1248 7.1248 7.9975 7.9975 k = 0.4545 0.3884-0.0000 ( 5644 PWs) bands (ev): -11.3692 -11.3692 -9.6146 -9.6146 -9.3316 -9.3316 -9.1916 -9.1916 -4.7279 -4.7279 -2.6688 -2.6688 -1.3035 -1.3035 -0.3876 -0.3876 -0.2145 -0.2145 0.7446 0.7446 0.8881 0.8881 0.9693 0.9693 1.1809 1.1809 1.3499 1.3499 1.8118 1.8118 3.1196 3.1196 5.4319 5.4319 6.8376 6.8376 7.1447 7.1447 7.9671 7.9671 k = 0.4394 0.3754-0.0000 ( 5652 PWs) bands (ev): -11.3723 -11.3723 -9.6143 -9.6143 -9.3259 -9.3259 -9.1907 -9.1907 -4.7258 -4.7258 -2.6764 -2.6764 -1.3126 -1.3126 -0.3927 -0.3927 -0.2244 -0.2244 0.7315 0.7315 0.8720 0.8720 0.9640 0.9640 1.2106 1.2106 1.3673 1.3673 1.8240 1.8240 3.1137 3.1137 5.4530 5.4530 6.8575 6.8575 7.1721 7.1721 7.9283 7.9283 k = 0.4242 0.3625-0.0000 ( 5650 PWs) bands (ev): -11.3762 -11.3762 -9.6140 -9.6140 -9.3186 -9.3186 -9.1896 -9.1896 -4.7231 -4.7231 -2.6860 -2.6860 -1.3241 -1.3241 -0.3992 -0.3992 -0.2370 -0.2370 0.7146 0.7146 0.8515 0.8515 0.9650 0.9650 1.2394 1.2394 1.3912 1.3912 1.8396 1.8396 3.1062 3.1062 5.4798 5.4798 6.8831 6.8831 7.2070 7.2070 7.8818 7.8818 k = 0.4091 0.3495-0.0000 ( 5656 PWs) bands (ev): -11.3808 -11.3808 -9.6135 -9.6135 -9.3099 -9.3099 -9.1883 -9.1883 -4.7199 -4.7199 -2.6974 -2.6974 -1.3377 -1.3377 -0.4068 -0.4068 -0.2520 -0.2520 0.6940 0.6940 0.8288 0.8288 0.9705 0.9705 1.2661 1.2661 1.4221 1.4221 1.8584 1.8584 3.0971 3.0971 5.5121 5.5121 6.9143 6.9143 7.2489 7.2489 7.8284 7.8284 k = 0.3939 0.3366-0.0000 ( 5654 PWs) bands (ev): -11.3861 -11.3861 -9.6131 -9.6131 -9.2998 -9.2998 -9.1869 -9.1869 -4.7162 -4.7162 -2.7107 -2.7107 -1.3534 -1.3534 -0.4156 -0.4156 -0.2693 -0.2693 0.6703 0.6703 0.8049 0.8049 0.9793 0.9793 1.2904 1.2904 1.4594 1.4594 1.8802 1.8802 3.0866 3.0866 5.5498 5.5498 6.9509 6.9509 7.2975 7.2975 7.7689 7.7689 k = 0.3788 0.3236-0.0000 ( 5654 PWs) bands (ev): -11.3921 -11.3921 -9.6125 -9.6125 -9.2885 -9.2885 -9.1852 -9.1852 -4.7119 -4.7119 -2.7255 -2.7255 -1.3709 -1.3709 -0.4254 -0.4254 -0.2887 -0.2887 0.6442 0.6442 0.7804 0.7804 0.9906 0.9906 1.3131 1.3131 1.5021 1.5021 1.9049 1.9049 3.0748 3.0748 5.5924 5.5924 6.9928 6.9928 7.3524 7.3524 7.7042 7.7042 k = 0.3636 0.3107-0.0000 ( 5650 PWs) bands (ev): -11.3986 -11.3986 -9.6119 -9.6119 -9.2760 -9.2760 -9.1833 -9.1833 -4.7072 -4.7072 -2.7418 -2.7418 -1.3899 -1.3899 -0.4360 -0.4360 -0.3100 -0.3100 0.6163 0.6163 0.7553 0.7553 1.0040 1.0040 1.3349 1.3349 1.5492 1.5492 1.9322 1.9322 3.0618 3.0618 5.6397 5.6397 7.0398 7.0398 7.4130 7.4130 7.6357 7.6357 k = 0.3485 0.2977-0.0000 ( 5640 PWs) bands (ev): -11.4056 -11.4056 -9.6113 -9.6113 -9.2624 -9.2624 -9.1813 -9.1813 -4.7021 -4.7021 -2.7594 -2.7594 -1.4103 -1.4103 -0.4473 -0.4473 -0.3329 -0.3329 0.5872 0.5872 0.7296 0.7296 1.0192 1.0192 1.3562 1.3562 1.5997 1.5997 1.9620 1.9620 3.0476 3.0476 5.6914 5.6914 7.0916 7.0916 7.4761 7.4761 7.5670 7.5670 k = 0.3333 0.2848-0.0000 ( 5632 PWs) bands (ev): -11.4130 -11.4130 -9.6106 -9.6106 -9.2480 -9.2480 -9.1791 -9.1791 -4.6966 -4.6966 -2.7781 -2.7781 -1.4317 -1.4317 -0.4592 -0.4592 -0.3572 -0.3572 0.5574 0.5574 0.7033 0.7033 1.0358 1.0358 1.3776 1.3776 1.6529 1.6529 1.9940 1.9940 3.0325 3.0325 5.7470 5.7470 7.1477 7.1477 7.4772 7.4772 7.5631 7.5631 k = 0.3182 0.2719-0.0000 ( 5636 PWs) bands (ev): -11.4208 -11.4208 -9.6099 -9.6099 -9.2328 -9.2328 -9.1768 -9.1768 -4.6907 -4.6907 -2.7977 -2.7977 -1.4540 -1.4540 -0.4715 -0.4715 -0.3826 -0.3826 0.5272 0.5272 0.6765 0.6765 1.0536 1.0536 1.3990 1.3990 1.7081 1.7081 2.0280 2.0280 3.0166 3.0166 5.8061 5.8061 7.2073 7.2073 7.4050 7.4050 7.6364 7.6364 k = 0.3030 0.2589-0.0000 ( 5638 PWs) bands (ev): -11.4288 -11.4288 -9.6091 -9.6091 -9.2170 -9.2170 -9.1744 -9.1744 -4.6845 -4.6845 -2.8180 -2.8180 -1.4769 -1.4769 -0.4842 -0.4842 -0.4090 -0.4090 0.4970 0.4970 0.6494 0.6494 1.0724 1.0724 1.4207 1.4207 1.7649 1.7649 2.0638 2.0638 3.0001 3.0001 5.8682 5.8682 7.2663 7.2663 7.3322 7.3322 7.7179 7.7179 k = 0.2879 0.2460-0.0000 ( 5634 PWs) bands (ev): -11.4370 -11.4370 -9.6083 -9.6083 -9.2007 -9.2007 -9.1719 -9.1719 -4.6781 -4.6781 -2.8389 -2.8389 -1.5002 -1.5002 -0.4970 -0.4970 -0.4359 -0.4359 0.4669 0.4669 0.6220 0.6220 1.0920 1.0920 1.4424 1.4424 1.8227 1.8227 2.1011 2.1011 2.9831 2.9831 5.9329 5.9329 7.2409 7.2409 7.3461 7.3461 7.6722 7.6722 k = 0.2727 0.2330-0.0000 ( 5634 PWs) bands (ev): -11.4453 -11.4453 -9.6075 -9.6075 -9.1841 -9.1841 -9.1693 -9.1693 -4.6714 -4.6714 -2.8601 -2.8601 -1.5236 -1.5236 -0.5100 -0.5100 -0.4632 -0.4632 0.4373 0.4373 0.5946 0.5946 1.1123 1.1123 1.4642 1.4642 1.8812 1.8812 2.1397 2.1397 2.9657 2.9657 5.9995 5.9995 7.1643 7.1643 7.4139 7.4139 7.6046 7.6046 k = 0.2576 0.2201-0.0000 ( 5625 PWs) bands (ev): -11.4535 -11.4535 -9.6067 -9.6067 -9.1675 -9.1675 -9.1665 -9.1665 -4.6647 -4.6647 -2.8814 -2.8814 -1.5470 -1.5470 -0.5229 -0.5229 -0.4906 -0.4906 0.4083 0.4083 0.5674 0.5674 1.1331 1.1331 1.4859 1.4859 1.9397 1.9397 2.1796 2.1796 2.9482 2.9482 6.0676 6.0676 7.0865 7.0865 7.4836 7.4836 7.5366 7.5366 k = 0.2424 0.2071-0.0000 ( 5625 PWs) bands (ev): -11.4618 -11.4618 -9.6058 -9.6058 -9.1642 -9.1642 -9.1505 -9.1505 -4.6578 -4.6578 -2.9027 -2.9027 -1.5701 -1.5701 -0.5361 -0.5361 -0.5174 -0.5174 0.3801 0.3801 0.5406 0.5406 1.1541 1.1541 1.5074 1.5074 1.9978 1.9978 2.2206 2.2206 2.9307 2.9307 6.1365 6.1365 7.0099 7.0099 7.4567 7.4567 7.5651 7.5651 k = 0.2273 0.1942-0.0000 ( 5625 PWs) bands (ev): -11.4699 -11.4699 -9.6050 -9.6050 -9.1616 -9.1616 -9.1338 -9.1338 -4.6510 -4.6510 -2.9237 -2.9237 -1.5928 -1.5928 -0.5512 -0.5512 -0.5417 -0.5417 0.3528 0.3528 0.5143 0.5143 1.1753 1.1753 1.5285 1.5285 2.0547 2.0547 2.2626 2.2626 2.9132 2.9132 6.2055 6.2055 6.9352 6.9352 7.3825 7.3825 7.6413 7.6413 k = 0.2121 0.1812-0.0000 ( 5623 PWs) bands (ev): -11.4777 -11.4777 -9.6042 -9.6042 -9.1590 -9.1590 -9.1174 -9.1174 -4.6441 -4.6441 -2.9443 -2.9443 -1.6148 -1.6148 -0.5738 -0.5738 -0.5575 -0.5575 0.3266 0.3266 0.4888 0.4888 1.1963 1.1963 1.5491 1.5491 2.1098 2.1098 2.3057 2.3057 2.8961 2.8961 6.2738 6.2738 6.8632 6.8632 7.3063 7.3063 7.7197 7.7197 k = 0.1970 0.1683-0.0000 ( 5625 PWs) bands (ev): -11.4854 -11.4854 -9.6033 -9.6033 -9.1565 -9.1565 -9.1015 -9.1015 -4.6374 -4.6374 -2.9643 -2.9643 -1.6360 -1.6360 -0.5989 -0.5989 -0.5697 -0.5697 0.3016 0.3016 0.4643 0.4643 1.2172 1.2172 1.5690 1.5690 2.1623 2.1623 2.3498 2.3498 2.8793 2.8793 6.3406 6.3406 6.7946 6.7946 7.2297 7.2297 7.7993 7.7993 k = 0.1818 0.1553-0.0000 ( 5625 PWs) bands (ev): -11.4927 -11.4927 -9.6026 -9.6026 -9.1541 -9.1541 -9.0860 -9.0860 -4.6309 -4.6309 -2.9836 -2.9836 -1.6562 -1.6562 -0.6233 -0.6233 -0.5808 -0.5808 0.2779 0.2779 0.4409 0.4409 1.2376 1.2376 1.5880 1.5880 2.2117 2.2117 2.3948 2.3948 2.8630 2.8630 6.4049 6.4049 6.7303 6.7303 7.1535 7.1535 7.8796 7.8796 k = 0.1667 0.1424-0.0000 ( 5627 PWs) bands (ev): -11.4996 -11.4996 -9.6018 -9.6018 -9.1518 -9.1518 -9.0713 -9.0713 -4.6246 -4.6246 -3.0020 -3.0020 -1.6754 -1.6754 -0.6467 -0.6467 -0.5913 -0.5913 0.2557 0.2557 0.4187 0.4187 1.2573 1.2573 1.6061 1.6061 2.2575 2.2575 2.4404 2.4404 2.8474 2.8474 6.4648 6.4648 6.6718 6.6718 7.0785 7.0785 7.9599 7.9599 k = 0.1515 0.1295-0.0000 ( 5623 PWs) bands (ev): -11.5061 -11.5061 -9.6011 -9.6011 -9.1496 -9.1496 -9.0574 -9.0574 -4.6186 -4.6186 -3.0192 -3.0192 -1.6933 -1.6933 -0.6688 -0.6688 -0.6009 -0.6009 0.2351 0.2351 0.3981 0.3981 1.2762 1.2762 1.6230 1.6230 2.2993 2.2993 2.4861 2.4861 2.8324 2.8324 6.5145 6.5145 6.6247 6.6247 7.0055 7.0055 8.0398 8.0398 k = 0.1364 0.1165-0.0000 ( 5623 PWs) bands (ev): -11.5121 -11.5121 -9.6004 -9.6004 -9.1475 -9.1475 -9.0444 -9.0444 -4.6129 -4.6129 -3.0353 -3.0353 -1.7098 -1.7098 -0.6893 -0.6893 -0.6098 -0.6098 0.2161 0.2161 0.3789 0.3789 1.2941 1.2941 1.6387 1.6387 2.3372 2.3372 2.5311 2.5311 2.8183 2.8183 6.5260 6.5260 6.6167 6.6167 6.9354 6.9354 8.1187 8.1187 k = 0.1212 0.1036-0.0000 ( 5617 PWs) bands (ev): -11.5176 -11.5176 -9.5998 -9.5998 -9.1456 -9.1456 -9.0324 -9.0324 -4.6077 -4.6077 -3.0501 -3.0501 -1.7249 -1.7249 -0.7081 -0.7081 -0.6179 -0.6179 0.1988 0.1988 0.3615 0.3615 1.3107 1.3107 1.6531 1.6531 2.3712 2.3712 2.5746 2.5746 2.8051 2.8051 6.4944 6.4944 6.6523 6.6523 6.8689 6.8689 8.1957 8.1957 k = 0.1061 0.0906-0.0000 ( 5625 PWs) bands (ev): -11.5225 -11.5225 -9.5992 -9.5992 -9.1439 -9.1439 -9.0216 -9.0216 -4.6029 -4.6029 -3.0634 -3.0634 -1.7385 -1.7385 -0.7251 -0.7251 -0.6252 -0.6252 0.1834 0.1834 0.3459 0.3459 1.3260 1.3260 1.6660 1.6660 2.4013 2.4013 2.6155 2.6155 2.7930 2.7930 6.4572 6.4572 6.6939 6.6939 6.8072 6.8072 8.2699 8.2699 k = 0.0909 0.0777-0.0000 ( 5619 PWs) bands (ev): -11.5269 -11.5269 -9.5987 -9.5987 -9.1424 -9.1424 -9.0121 -9.0121 -4.5987 -4.5987 -3.0751 -3.0751 -1.7503 -1.7503 -0.7400 -0.7400 -0.6315 -0.6315 0.1699 0.1699 0.3322 0.3322 1.3396 1.3396 1.6774 1.6774 2.4276 2.4276 2.6531 2.6531 2.7820 2.7820 6.4233 6.4233 6.7296 6.7296 6.7536 6.7536 8.3403 8.3403 k = 0.0758 0.0647-0.0000 ( 5623 PWs) bands (ev): -11.5306 -11.5306 -9.5983 -9.5983 -9.1411 -9.1411 -9.0039 -9.0039 -4.5950 -4.5950 -3.0853 -3.0853 -1.7605 -1.7605 -0.7529 -0.7529 -0.6370 -0.6370 0.1584 0.1584 0.3204 0.3204 1.3514 1.3514 1.6872 1.6872 2.4503 2.4503 2.6862 2.6862 2.7724 2.7724 6.3944 6.3944 6.6986 6.6986 6.7680 6.7680 8.4053 8.4053 k = 0.0606 0.0518-0.0000 ( 5629 PWs) bands (ev): -11.5337 -11.5337 -9.5980 -9.5980 -9.1400 -9.1400 -8.9970 -8.9970 -4.5920 -4.5920 -3.0936 -3.0936 -1.7690 -1.7690 -0.7635 -0.7635 -0.6415 -0.6415 0.1489 0.1489 0.3107 0.3107 1.3614 1.3614 1.6953 1.6953 2.4691 2.4691 2.7139 2.7139 2.7647 2.7647 6.3710 6.3710 6.6561 6.6561 6.7954 6.7954 8.4631 8.4631 k = 0.0455 0.0388-0.0000 ( 5645 PWs) bands (ev): -11.5361 -11.5361 -9.5977 -9.5977 -9.1391 -9.1391 -8.9917 -8.9917 -4.5895 -4.5895 -3.1002 -3.1002 -1.7756 -1.7756 -0.7719 -0.7719 -0.6450 -0.6450 0.1415 0.1415 0.3031 0.3031 1.3692 1.3692 1.7016 1.7016 2.4840 2.4840 2.7343 2.7343 2.7603 2.7603 6.3532 6.3532 6.6215 6.6215 6.8172 6.8172 8.5117 8.5117 k = 0.0303 0.0259-0.0000 ( 5643 PWs) bands (ev): -11.5378 -11.5378 -9.5975 -9.5975 -9.1385 -9.1385 -8.9878 -8.9878 -4.5878 -4.5878 -3.1050 -3.1050 -1.7803 -1.7803 -0.7779 -0.7779 -0.6475 -0.6475 0.1361 0.1361 0.2976 0.2976 1.3749 1.3749 1.7062 1.7062 2.4949 2.4949 2.7430 2.7430 2.7632 2.7632 6.3407 6.3407 6.5958 6.5958 6.8328 6.8328 8.5487 8.5487 k = 0.0152 0.0129-0.0000 ( 5647 PWs) bands (ev): -11.5389 -11.5389 -9.5974 -9.5974 -9.1381 -9.1381 -8.9854 -8.9854 -4.5867 -4.5867 -3.1078 -3.1078 -1.7832 -1.7832 -0.7816 -0.7816 -0.6490 -0.6490 0.1329 0.1329 0.2943 0.2943 1.3784 1.3784 1.7089 1.7089 2.5015 2.5015 2.7431 2.7431 2.7700 2.7700 6.3334 6.3334 6.5801 6.5801 6.8423 6.8423 8.5720 8.5720 k = 0.0000 0.0000 0.0000 ( 5641 PWs) bands (ev): -11.5392 -11.5392 -9.5973 -9.5973 -9.1380 -9.1380 -8.9847 -8.9847 -4.5864 -4.5864 -3.1088 -3.1088 -1.7841 -1.7841 -0.7828 -0.7828 -0.6495 -0.6495 0.1319 0.1319 0.2932 0.2932 1.3795 1.3795 1.7098 1.7098 2.5037 2.5037 2.7426 2.7426 2.7729 2.7729 6.3310 6.3310 6.5748 6.5748 6.8454 6.8454 8.5800 8.5800 k = 0.0000 0.0000 0.0000 ( 5641 PWs) bands (ev): -11.5392 -11.5392 -9.5973 -9.5973 -9.1380 -9.1380 -8.9847 -8.9847 -4.5864 -4.5864 -3.1088 -3.1088 -1.7841 -1.7841 -0.7828 -0.7828 -0.6495 -0.6495 0.1319 0.1319 0.2932 0.2932 1.3795 1.3795 1.7098 1.7098 2.5037 2.5037 2.7426 2.7426 2.7729 2.7729 6.3310 6.3310 6.5748 6.5748 6.8454 6.8454 8.5800 8.5800 k = 0.0096-0.0112 0.0141 ( 5645 PWs) bands (ev): -11.5390 -11.5390 -9.5973 -9.5973 -9.1383 -9.1383 -8.9850 -8.9850 -4.5864 -4.5864 -3.1080 -3.1080 -1.7843 -1.7843 -0.7823 -0.7823 -0.6498 -0.6498 0.1321 0.1321 0.2933 0.2933 1.3816 1.3816 1.7092 1.7092 2.5005 2.5005 2.7420 2.7420 2.7731 2.7731 6.3334 6.3334 6.5789 6.5789 6.8471 6.8471 8.5773 8.5773 k = 0.0192-0.0225 0.0282 ( 5642 PWs) bands (ev): -11.5382 -11.5382 -9.5974 -9.5974 -9.1392 -9.1392 -8.9858 -8.9858 -4.5865 -4.5865 -3.1058 -3.1058 -1.7850 -1.7850 -0.7807 -0.7807 -0.6505 -0.6505 0.1329 0.1329 0.2935 0.2935 1.3879 1.3879 1.7073 1.7073 2.4909 2.4909 2.7389 2.7389 2.7747 2.7747 6.3404 6.3404 6.5914 6.5914 6.8522 6.8522 8.5691 8.5691 k = 0.0288-0.0337 0.0423 ( 5648 PWs) bands (ev): -11.5369 -11.5369 -9.5976 -9.5976 -9.1407 -9.1407 -8.9873 -8.9873 -4.5867 -4.5867 -3.1022 -3.1022 -1.7860 -1.7860 -0.7781 -0.7781 -0.6517 -0.6517 0.1342 0.1342 0.2938 0.2938 1.3983 1.3983 1.7041 1.7041 2.4750 2.4750 2.7318 2.7318 2.7796 2.7796 6.3521 6.3521 6.6118 6.6118 6.8606 6.8606 8.5556 8.5556 k = 0.0384-0.0449 0.0564 ( 5650 PWs) bands (ev): -11.5352 -11.5352 -9.5978 -9.5978 -9.1427 -9.1427 -8.9893 -8.9893 -4.5870 -4.5870 -3.0971 -3.0971 -1.7874 -1.7874 -0.7745 -0.7745 -0.6534 -0.6534 0.1360 0.1360 0.2944 0.2944 1.4126 1.4126 1.6997 1.6997 2.4532 2.4532 2.7203 2.7203 2.7882 2.7882 6.3685 6.3685 6.6398 6.6398 6.8719 6.8719 8.5369 8.5369 k = 0.0480-0.0562 0.0705 ( 5646 PWs) bands (ev): -11.5330 -11.5330 -9.5980 -9.5980 -9.1453 -9.1453 -8.9919 -8.9919 -4.5873 -4.5873 -3.0906 -3.0906 -1.7891 -1.7891 -0.7699 -0.7699 -0.6555 -0.6555 0.1384 0.1384 0.2953 0.2953 1.4306 1.4306 1.6940 1.6940 2.4255 2.4255 2.7050 2.7050 2.8001 2.8001 6.3896 6.3896 6.6748 6.6748 6.8859 6.8859 8.5134 8.5134 k = 0.0576-0.0674 0.0847 ( 5642 PWs) bands (ev): -11.5303 -11.5303 -9.5983 -9.5983 -9.1484 -9.1484 -8.9950 -8.9950 -4.5877 -4.5877 -3.0827 -3.0827 -1.7910 -1.7910 -0.7643 -0.7643 -0.6579 -0.6579 0.1413 0.1413 0.2966 0.2966 1.4519 1.4519 1.6871 1.6871 2.3925 2.3925 2.6865 2.6865 2.8147 2.8147 6.4153 6.4153 6.7160 6.7160 6.9022 6.9022 8.4852 8.4852 k = 0.0672-0.0786 0.0988 ( 5646 PWs) bands (ev): -11.5271 -11.5271 -9.5987 -9.5987 -9.1520 -9.1520 -8.9987 -8.9987 -4.5883 -4.5883 -3.0735 -3.0735 -1.7931 -1.7931 -0.7577 -0.7577 -0.6605 -0.6605 0.1448 0.1448 0.2985 0.2985 1.4761 1.4761 1.6790 1.6790 2.3547 2.3547 2.6655 2.6655 2.8316 2.8316 6.4455 6.4455 6.7627 6.7627 6.9201 6.9201 8.4528 8.4528 k = 0.0768-0.0898 0.1129 ( 5642 PWs) bands (ev): -11.5236 -11.5236 -9.5991 -9.5991 -9.1560 -9.1560 -9.0030 -9.0030 -4.5889 -4.5889 -3.0630 -3.0630 -1.7953 -1.7953 -0.7501 -0.7501 -0.6634 -0.6634 0.1489 0.1489 0.3010 0.3010 1.5027 1.5027 1.6697 1.6697 2.3126 2.3126 2.6421 2.6421 2.8506 2.8506 6.4802 6.4802 6.8139 6.8139 6.9390 6.9390 8.4167 8.4167 k = 0.0864-0.1011 0.1270 ( 5654 PWs) bands (ev): -11.5196 -11.5196 -9.5996 -9.5996 -9.1604 -9.1604 -9.0077 -9.0077 -4.5897 -4.5897 -3.0512 -3.0512 -1.7974 -1.7974 -0.7416 -0.7416 -0.6664 -0.6664 0.1537 0.1537 0.3042 0.3042 1.5309 1.5309 1.6595 1.6595 2.2673 2.2673 2.6167 2.6167 2.8715 2.8715 6.5194 6.5194 6.8685 6.8685 6.9582 6.9582 8.3774 8.3774 k = 0.0960-0.1123 0.1411 ( 5642 PWs) bands (ev): -11.5152 -11.5152 -9.6001 -9.6001 -9.1651 -9.1651 -9.0130 -9.0130 -4.5906 -4.5906 -3.0383 -3.0383 -1.7994 -1.7994 -0.7323 -0.7323 -0.6694 -0.6694 0.1591 0.1591 0.3083 0.3083 1.5593 1.5593 1.6489 1.6489 2.2198 2.2198 2.5893 2.5893 2.8940 2.8940 6.5627 6.5627 6.9253 6.9253 6.9769 6.9769 8.3357 8.3357 k = 0.1055-0.1235 0.1552 ( 5650 PWs) bands (ev): -11.5105 -11.5105 -9.6007 -9.6007 -9.1702 -9.1702 -9.0188 -9.0188 -4.5917 -4.5917 -3.0243 -3.0243 -1.8012 -1.8012 -0.7220 -0.7220 -0.6723 -0.6723 0.1652 0.1652 0.3133 0.3133 1.5844 1.5844 1.6403 1.6403 2.1715 2.1715 2.5601 2.5601 2.9179 2.9179 6.6102 6.6102 6.9811 6.9811 6.9959 6.9959 8.2925 8.2925 k = 0.1151-0.1348 0.1693 ( 5658 PWs) bands (ev): -11.5055 -11.5055 -9.6013 -9.6013 -9.1754 -9.1754 -9.0250 -9.0250 -4.5929 -4.5929 -3.0093 -3.0093 -1.8026 -1.8026 -0.7110 -0.7110 -0.6750 -0.6750 0.1721 0.1721 0.3192 0.3192 1.5948 1.5948 1.6437 1.6437 2.1242 2.1242 2.5291 2.5291 2.9429 2.9429 6.6614 6.6614 7.0056 7.0056 7.0433 7.0433 8.2487 8.2487 k = 0.1247-0.1460 0.1834 ( 5666 PWs) bands (ev): -11.5002 -11.5002 -9.6020 -9.6020 -9.1808 -9.1808 -9.0318 -9.0318 -4.5944 -4.5944 -2.9933 -2.9933 -1.8036 -1.8036 -0.6994 -0.6994 -0.6772 -0.6772 0.1798 0.1798 0.3262 0.3262 1.5854 1.5854 1.6618 1.6618 2.0805 2.0805 2.4964 2.4964 2.9688 2.9688 6.7159 6.7159 7.0164 7.0164 7.0989 7.0989 8.2057 8.2057 k = 0.1343-0.1572 0.1975 ( 5652 PWs) bands (ev): -11.4947 -11.4947 -9.6026 -9.6026 -9.1863 -9.1863 -9.0389 -9.0389 -4.5960 -4.5960 -2.9765 -2.9765 -1.8040 -1.8040 -0.6882 -0.6882 -0.6778 -0.6778 0.1883 0.1883 0.3342 0.3342 1.5673 1.5673 1.6803 1.6803 2.0439 2.0439 2.4620 2.4620 2.9953 2.9953 6.7732 6.7732 7.0226 7.0226 7.1511 7.1511 8.1650 8.1650 k = 0.1439-0.1685 0.2116 ( 5644 PWs) bands (ev): -11.4889 -11.4889 -9.6034 -9.6034 -9.1919 -9.1919 -9.0465 -9.0465 -4.5978 -4.5978 -2.9590 -2.9590 -1.8037 -1.8037 -0.6837 -0.6837 -0.6706 -0.6706 0.1977 0.1977 0.3433 0.3433 1.5445 1.5445 1.6911 1.6911 2.0189 2.0189 2.4262 2.4262 3.0221 3.0221 6.8316 6.8316 7.0248 7.0248 7.1976 7.1976 8.1286 8.1286 k = 0.1535-0.1797 0.2258 ( 5644 PWs) bands (ev): -11.4830 -11.4830 -9.6041 -9.6041 -9.1974 -9.1974 -9.0545 -9.0545 -4.5998 -4.5998 -2.9408 -2.9408 -1.8027 -1.8027 -0.6841 -0.6841 -0.6574 -0.6574 0.2081 0.2081 0.3535 0.3535 1.5172 1.5172 1.6904 1.6904 2.0090 2.0090 2.3889 2.3889 3.0490 3.0490 6.8870 6.8870 7.0262 7.0262 7.2358 7.2358 8.0985 8.0985 k = 0.1631-0.1909 0.2399 ( 5642 PWs) bands (ev): -11.4770 -11.4770 -9.6049 -9.6049 -9.2028 -9.2028 -9.0628 -9.0628 -4.6021 -4.6021 -2.9221 -2.9221 -1.8008 -1.8008 -0.6844 -0.6844 -0.6429 -0.6429 0.2194 0.2194 0.3649 0.3649 1.4852 1.4852 1.6783 1.6783 2.0145 2.0145 2.3504 2.3504 3.0756 3.0756 6.9262 6.9262 7.0393 7.0393 7.2635 7.2635 8.0772 8.0772 k = 0.1727-0.2021 0.2540 ( 5636 PWs) bands (ev): -11.4708 -11.4708 -9.6057 -9.6057 -9.2081 -9.2081 -9.0716 -9.0716 -4.6046 -4.6046 -2.9030 -2.9030 -1.7980 -1.7980 -0.6842 -0.6842 -0.6276 -0.6276 0.2316 0.2316 0.3773 0.3773 1.4482 1.4482 1.6585 1.6585 2.0318 2.0318 2.3109 2.3109 3.1017 3.1017 6.9314 6.9314 7.0815 7.0815 7.2788 7.2788 8.0663 8.0663 k = 0.1823-0.2134 0.2681 ( 5630 PWs) bands (ev): -11.4646 -11.4646 -9.6065 -9.6065 -9.2132 -9.2132 -9.0806 -9.0806 -4.6073 -4.6073 -2.8837 -2.8837 -1.7942 -1.7942 -0.6833 -0.6833 -0.6118 -0.6118 0.2449 0.2449 0.3908 0.3908 1.4067 1.4067 1.6354 1.6354 2.0560 2.0560 2.2709 2.2709 3.1269 3.1269 6.9117 6.9117 7.1433 7.1433 7.2811 7.2811 8.0666 8.0666 k = 0.1919-0.2246 0.2822 ( 5624 PWs) bands (ev): -11.4584 -11.4584 -9.6074 -9.6074 -9.2180 -9.2180 -9.0899 -9.0899 -4.6103 -4.6103 -2.8642 -2.8642 -1.7893 -1.7893 -0.6816 -0.6816 -0.5955 -0.5955 0.2591 0.2591 0.4055 0.4055 1.3613 1.3613 1.6116 1.6116 2.0825 2.0825 2.2317 2.2317 3.1510 3.1510 6.8795 6.8795 7.2109 7.2109 7.2720 7.2720 8.0774 8.0774 k = 0.2015-0.2358 0.2963 ( 5636 PWs) bands (ev): -11.4522 -11.4522 -9.6082 -9.6082 -9.2225 -9.2225 -9.0995 -9.0995 -4.6135 -4.6135 -2.8448 -2.8448 -1.7832 -1.7832 -0.6790 -0.6790 -0.5787 -0.5787 0.2742 0.2742 0.4211 0.4211 1.3132 1.3132 1.5886 1.5886 2.1042 2.1042 2.1979 2.1979 3.1737 3.1737 6.8393 6.8393 7.2430 7.2430 7.2906 7.2906 8.0969 8.0969 k = 0.2111-0.2471 0.3104 ( 5640 PWs) bands (ev): -11.4460 -11.4460 -9.6090 -9.6090 -9.2266 -9.2266 -9.1093 -9.1093 -4.6170 -4.6170 -2.8255 -2.8255 -1.7760 -1.7760 -0.6755 -0.6755 -0.5616 -0.5616 0.2903 0.2903 0.4379 0.4379 1.2638 1.2638 1.5667 1.5667 2.1032 2.1032 2.1861 2.1861 3.1948 3.1948 6.7931 6.7931 7.2159 7.2159 7.3610 7.3610 8.1225 8.1225 k = 0.2207-0.2583 0.3245 ( 5632 PWs) bands (ev): -11.4400 -11.4400 -9.6099 -9.6099 -9.2303 -9.2303 -9.1194 -9.1194 -4.6207 -4.6207 -2.8065 -2.8065 -1.7675 -1.7675 -0.6711 -0.6711 -0.5443 -0.5443 0.3072 0.3072 0.4556 0.4556 1.2140 1.2140 1.5458 1.5458 2.0726 2.0726 2.2022 2.2022 3.2140 3.2140 6.7420 6.7420 7.1806 7.1806 7.4333 7.4333 8.1518 8.1518 k = 0.2303-0.2695 0.3386 ( 5632 PWs) bands (ev): -11.4341 -11.4341 -9.6107 -9.6107 -9.2335 -9.2335 -9.1296 -9.1296 -4.6246 -4.6246 -2.7879 -2.7879 -1.7578 -1.7578 -0.6656 -0.6656 -0.5267 -0.5267 0.3250 0.3250 0.4743 0.4743 1.1651 1.1651 1.5259 1.5259 2.0313 2.0313 2.2264 2.2264 3.2312 3.2312 6.6871 6.6871 7.1414 7.1414 7.5045 7.5045 8.1824 8.1824 k = 0.2399-0.2808 0.3527 ( 5628 PWs) bands (ev): -11.4284 -11.4284 -9.6115 -9.6115 -9.2362 -9.2362 -9.1399 -9.1399 -4.6288 -4.6288 -2.7699 -2.7699 -1.7468 -1.7468 -0.6592 -0.6592 -0.5089 -0.5089 0.3435 0.3435 0.4939 0.4939 1.1176 1.1176 1.5067 1.5067 1.9868 1.9868 2.2509 2.2509 3.2463 3.2463 6.6290 6.6290 7.1005 7.1005 7.5731 7.5731 8.2128 8.2128 k = 0.2495-0.2920 0.3669 ( 5632 PWs) bands (ev): -11.4228 -11.4228 -9.6122 -9.6122 -9.2385 -9.2385 -9.1503 -9.1503 -4.6331 -4.6331 -2.7527 -2.7527 -1.7345 -1.7345 -0.6519 -0.6519 -0.4911 -0.4911 0.3628 0.3628 0.5144 0.5144 1.0724 1.0724 1.4882 1.4882 1.9410 1.9410 2.2732 2.2732 3.2590 3.2590 6.5685 6.5685 7.0592 7.0592 7.6379 7.6379 8.2414 8.2414 k = 0.2591-0.3032 0.3810 ( 5632 PWs) bands (ev): -11.4175 -11.4175 -9.6130 -9.6130 -9.2402 -9.2402 -9.1609 -9.1609 -4.6377 -4.6377 -2.7364 -2.7364 -1.7210 -1.7210 -0.6436 -0.6436 -0.4733 -0.4733 0.3826 0.3826 0.5356 0.5356 1.0300 1.0300 1.4701 1.4701 1.8946 1.8946 2.2924 2.2924 3.2693 3.2693 6.5062 6.5062 7.0186 7.0186 7.6978 7.6978 8.2672 8.2672 k = 0.2687-0.3144 0.3951 ( 5638 PWs) bands (ev): -11.4124 -11.4124 -9.6136 -9.6136 -9.2413 -9.2413 -9.1714 -9.1714 -4.6424 -4.6424 -2.7210 -2.7210 -1.7062 -1.7062 -0.6343 -0.6343 -0.4555 -0.4555 0.4029 0.4029 0.5576 0.5576 0.9909 0.9909 1.4525 1.4525 1.8480 1.8480 2.3080 2.3080 3.2773 3.2773 6.4427 6.4427 6.9798 6.9798 7.7513 7.7513 8.2887 8.2887 k = 0.2783-0.3257 0.4092 ( 5642 PWs) bands (ev): -11.4075 -11.4075 -9.6143 -9.6143 -9.2419 -9.2419 -9.1820 -9.1820 -4.6472 -4.6472 -2.7068 -2.7068 -1.6902 -1.6902 -0.6242 -0.6242 -0.4379 -0.4379 0.4235 0.4235 0.5802 0.5802 0.9555 0.9555 1.4350 1.4350 1.8015 1.8015 2.3195 2.3195 3.2828 3.2828 6.3782 6.3782 6.9432 6.9432 7.7970 7.7970 8.2538 8.2538 k = 0.2879-0.3369 0.4233 ( 5666 PWs) bands (ev): -11.4030 -11.4030 -9.6149 -9.6149 -9.2420 -9.2420 -9.1925 -9.1925 -4.6522 -4.6522 -2.6938 -2.6938 -1.6731 -1.6731 -0.6132 -0.6132 -0.4205 -0.4205 0.4444 0.4444 0.6034 0.6034 0.9241 0.9241 1.4177 1.4177 1.7555 1.7555 2.3265 2.3265 3.2860 3.2860 6.3135 6.3135 6.9094 6.9094 7.8332 7.8332 8.2115 8.2115 k = 0.2975-0.3481 0.4374 ( 5668 PWs) bands (ev): -11.3987 -11.3987 -9.6154 -9.6154 -9.2416 -9.2416 -9.2029 -9.2029 -4.6573 -4.6573 -2.6822 -2.6822 -1.6548 -1.6548 -0.6015 -0.6015 -0.4034 -0.4034 0.4653 0.4653 0.6269 0.6269 0.8970 0.8970 1.4003 1.4003 1.7103 1.7103 2.3290 2.3290 3.2868 3.2868 6.2487 6.2487 6.8788 6.8788 7.8576 7.8576 8.1717 8.1717 k = 0.3070-0.3594 0.4515 ( 5670 PWs) bands (ev): -11.3948 -11.3948 -9.6159 -9.6159 -9.2406 -9.2406 -9.2133 -9.2133 -4.6624 -4.6624 -2.6719 -2.6719 -1.6356 -1.6356 -0.5891 -0.5891 -0.3867 -0.3867 0.4861 0.4861 0.6509 0.6509 0.8746 0.8746 1.3826 1.3826 1.6663 1.6663 2.3269 2.3269 3.2855 3.2855 6.1843 6.1843 6.8515 6.8515 7.8669 7.8669 8.1378 8.1378 k = 0.3166-0.3706 0.4656 ( 5660 PWs) bands (ev): -11.3911 -11.3911 -9.6163 -9.6163 -9.2392 -9.2392 -9.2235 -9.2235 -4.6675 -4.6675 -2.6630 -2.6630 -1.6154 -1.6154 -0.5761 -0.5761 -0.3703 -0.3703 0.5067 0.5067 0.6750 0.6750 0.8569 0.8569 1.3643 1.3643 1.6240 1.6240 2.3200 2.3200 3.2822 3.2822 6.1206 6.1206 6.8277 6.8277 7.8581 7.8581 8.1133 8.1133 k = 0.3262-0.3818 0.4797 ( 5650 PWs) bands (ev): -11.3877 -11.3877 -9.6166 -9.6166 -9.2374 -9.2374 -9.2335 -9.2335 -4.6727 -4.6727 -2.6555 -2.6555 -1.5944 -1.5944 -0.5626 -0.5626 -0.3545 -0.3545 0.5268 0.5268 0.6992 0.6992 0.8441 0.8441 1.3450 1.3450 1.5840 1.5840 2.3085 2.3085 3.2771 3.2771 6.0580 6.0580 6.8074 6.8074 7.8310 7.8310 8.0993 8.0993 k = 0.3358-0.3931 0.4938 ( 5648 PWs) bands (ev): -11.3846 -11.3846 -9.6168 -9.6168 -9.2433 -9.2433 -9.2351 -9.2351 -4.6778 -4.6778 -2.6495 -2.6495 -1.5727 -1.5727 -0.5488 -0.5488 -0.3391 -0.3391 0.5463 0.5463 0.7234 0.7234 0.8362 0.8362 1.3243 1.3243 1.5467 1.5467 2.2926 2.2926 3.2703 3.2703 5.9968 5.9968 6.7907 6.7907 7.7895 7.7895 8.0933 8.0933 k = 0.3454-0.4043 0.5080 ( 5640 PWs) bands (ev): -11.3818 -11.3818 -9.6170 -9.6170 -9.2528 -9.2528 -9.2325 -9.2325 -4.6828 -4.6828 -2.6448 -2.6448 -1.5505 -1.5505 -0.5347 -0.5347 -0.3244 -0.3244 0.5652 0.5652 0.7472 0.7472 0.8332 0.8332 1.3018 1.3018 1.5130 1.5130 2.2724 2.2724 3.2621 3.2621 5.9372 5.9372 6.7774 6.7774 7.7387 7.7387 8.0915 8.0915 k = 0.3454-0.4043 0.5080 ( 5640 PWs) bands (ev): -11.3818 -11.3818 -9.6170 -9.6170 -9.2528 -9.2528 -9.2325 -9.2325 -4.6828 -4.6828 -2.6448 -2.6448 -1.5505 -1.5505 -0.5347 -0.5347 -0.3244 -0.3244 0.5652 0.5652 0.7472 0.7472 0.8332 0.8332 1.3018 1.3018 1.5130 1.5130 2.2724 2.2724 3.2621 3.2621 5.9372 5.9372 6.7774 6.7774 7.7387 7.7387 8.0915 8.0915 k = 0.3536-0.3872 0.5006 ( 5645 PWs) bands (ev): -11.3834 -11.3834 -9.6168 -9.6168 -9.2506 -9.2506 -9.2308 -9.2308 -4.6801 -4.6801 -2.6478 -2.6478 -1.5622 -1.5622 -0.5435 -0.5435 -0.3312 -0.3312 0.5495 0.5495 0.7394 0.7394 0.8356 0.8356 1.3140 1.3140 1.5297 1.5297 2.2848 2.2848 3.2661 3.2661 5.9698 5.9698 6.7854 6.7854 7.7654 7.7654 8.0894 8.0894 k = 0.3617-0.3701 0.4932 ( 5645 PWs) bands (ev): -11.3854 -11.3854 -9.6164 -9.6164 -9.2534 -9.2534 -9.2235 -9.2235 -4.6770 -4.6770 -2.6526 -2.6526 -1.5735 -1.5735 -0.5552 -0.5552 -0.3362 -0.3362 0.5233 0.5233 0.7392 0.7392 0.8420 0.8420 1.3261 1.3261 1.5466 1.5466 2.2982 2.2982 3.2689 3.2689 6.0059 6.0059 6.7973 6.7973 7.7882 7.7882 8.0830 8.0830 k = 0.3698-0.3529 0.4858 ( 5652 PWs) bands (ev): -11.3877 -11.3877 -9.6158 -9.6158 -9.2579 -9.2579 -9.2138 -9.2138 -4.6738 -4.6738 -2.6589 -2.6589 -1.5842 -1.5842 -0.5694 -0.5694 -0.3395 -0.3395 0.4900 0.4900 0.7432 0.7432 0.8523 0.8523 1.3381 1.3381 1.5635 1.5635 2.3124 2.3124 3.2705 3.2705 6.0451 6.0451 6.8130 6.8130 7.8064 7.8064 8.0730 8.0730 k = 0.3780-0.3358 0.4784 ( 5647 PWs) bands (ev): -11.3903 -11.3903 -9.6150 -9.6150 -9.2630 -9.2630 -9.2031 -9.2031 -4.6704 -4.6704 -2.6667 -2.6667 -1.5942 -1.5942 -0.5857 -0.5857 -0.3410 -0.3410 0.4529 0.4529 0.7484 0.7484 0.8663 0.8663 1.3499 1.3499 1.5806 1.5806 2.3267 2.3267 3.2709 3.2709 6.0869 6.0869 6.8323 6.8323 7.8194 7.8194 8.0604 8.0604 k = 0.3861-0.3187 0.4710 ( 5648 PWs) bands (ev): -11.3931 -11.3931 -9.6140 -9.6140 -9.2681 -9.2681 -9.1920 -9.1920 -4.6669 -4.6669 -2.6758 -2.6758 -1.6033 -1.6033 -0.6036 -0.6036 -0.3412 -0.3412 0.4141 0.4141 0.7533 0.7533 0.8831 0.8831 1.3617 1.3617 1.5981 1.5981 2.3406 2.3406 3.2703 3.2703 6.1309 6.1309 6.8553 6.8553 7.8270 7.8270 8.0462 8.0462 k = 0.3942-0.3016 0.4636 ( 5654 PWs) bands (ev): -11.3960 -11.3960 -9.6129 -9.6129 -9.2732 -9.2732 -9.1808 -9.1808 -4.6633 -4.6633 -2.6859 -2.6859 -1.6115 -1.6115 -0.6225 -0.6225 -0.3402 -0.3402 0.3750 0.3750 0.7574 0.7574 0.9017 0.9017 1.3732 1.3732 1.6162 1.6162 2.3536 2.3536 3.2687 3.2687 6.1764 6.1764 6.8819 6.8819 7.8293 7.8293 8.0310 8.0310 k = 0.4024-0.2844 0.4563 ( 5646 PWs) bands (ev): -11.3990 -11.3990 -9.6116 -9.6116 -9.2782 -9.2782 -9.1696 -9.1696 -4.6597 -4.6597 -2.6967 -2.6967 -1.6186 -1.6186 -0.6419 -0.6419 -0.3384 -0.3384 0.3365 0.3365 0.7608 0.7608 0.9210 0.9210 1.3843 1.3843 1.6352 1.6352 2.3654 2.3654 3.2662 3.2662 6.2228 6.2228 6.9121 6.9121 7.8268 7.8268 8.0155 8.0155 k = 0.4105-0.2673 0.4489 ( 5651 PWs) bands (ev): -11.4020 -11.4020 -9.6102 -9.6102 -9.2829 -9.2829 -9.1586 -9.1586 -4.6561 -4.6561 -2.7080 -2.7080 -1.6248 -1.6248 -0.6613 -0.6613 -0.3360 -0.3360 0.2993 0.2993 0.7636 0.7636 0.9402 0.9402 1.3948 1.3948 1.6553 1.6553 2.3755 2.3755 3.2629 3.2629 6.2694 6.2694 6.9459 6.9459 7.8200 7.8200 7.9998 7.9998 k = 0.4186-0.2502 0.4415 ( 5649 PWs) bands (ev): -11.4050 -11.4050 -9.6088 -9.6088 -9.2874 -9.2874 -9.1480 -9.1480 -4.6526 -4.6526 -2.7195 -2.7195 -1.6300 -1.6300 -0.6802 -0.6802 -0.3333 -0.3333 0.2639 0.2639 0.7658 0.7658 0.9586 0.9586 1.4047 1.4047 1.6764 1.6764 2.3836 2.3836 3.2590 3.2590 6.3156 6.3156 6.9832 6.9832 7.8098 7.8098 7.9836 7.9836 k = 0.4268-0.2331 0.4341 ( 5645 PWs) bands (ev): -11.4079 -11.4079 -9.6074 -9.6074 -9.2916 -9.2916 -9.1380 -9.1380 -4.6493 -4.6493 -2.7309 -2.7309 -1.6343 -1.6343 -0.6982 -0.6982 -0.3304 -0.3304 0.2308 0.2308 0.7676 0.7676 0.9758 0.9758 1.4137 1.4137 1.6987 1.6987 2.3896 2.3896 3.2547 3.2547 6.3605 6.3605 7.0241 7.0241 7.7973 7.7973 7.9661 7.9661 k = 0.4349-0.2160 0.4267 ( 5647 PWs) bands (ev): -11.4106 -11.4106 -9.6059 -9.6059 -9.2955 -9.2955 -9.1286 -9.1286 -4.6462 -4.6462 -2.7420 -2.7420 -1.6379 -1.6379 -0.7152 -0.7152 -0.3275 -0.3275 0.2002 0.2002 0.7690 0.7690 0.9913 0.9913 1.4217 1.4217 1.7218 1.7218 2.3934 2.3934 3.2501 3.2501 6.4033 6.4033 7.0682 7.0682 7.7833 7.7833 7.9459 7.9459 k = 0.4431-0.1988 0.4193 ( 5650 PWs) bands (ev): -11.4131 -11.4131 -9.6046 -9.6046 -9.2990 -9.2990 -9.1200 -9.1200 -4.6433 -4.6433 -2.7524 -2.7524 -1.6408 -1.6408 -0.7307 -0.7307 -0.3246 -0.3246 0.1726 0.1726 0.7702 0.7702 1.0051 1.0051 1.4287 1.4287 1.7453 1.7453 2.3951 2.3951 3.2453 3.2453 6.4434 6.4434 7.1155 7.1155 7.7685 7.7685 7.9218 7.9218 k = 0.4512-0.1817 0.4119 ( 5653 PWs) bands (ev): -11.4154 -11.4154 -9.6033 -9.6033 -9.3022 -9.3022 -9.1123 -9.1123 -4.6407 -4.6407 -2.7619 -2.7619 -1.6430 -1.6430 -0.7446 -0.7446 -0.3220 -0.3220 0.1482 0.1482 0.7711 0.7711 1.0171 1.0171 1.4346 1.4346 1.7685 1.7685 2.3949 2.3949 3.2407 3.2407 6.4800 6.4800 7.1656 7.1656 7.7535 7.7535 7.8925 7.8925 k = 0.4593-0.1646 0.4046 ( 5653 PWs) bands (ev): -11.4174 -11.4174 -9.6022 -9.6022 -9.3049 -9.3049 -9.1056 -9.1056 -4.6384 -4.6384 -2.7704 -2.7704 -1.6448 -1.6448 -0.7566 -0.7566 -0.3197 -0.3197 0.1272 0.1272 0.7718 0.7718 1.0271 1.0271 1.4395 1.4395 1.7906 1.7906 2.3932 2.3932 3.2364 3.2364 6.5123 6.5123 7.2180 7.2180 7.7381 7.7381 7.8581 7.8581 k = 0.4675-0.1475 0.3972 ( 5650 PWs) bands (ev): -11.4191 -11.4191 -9.6012 -9.6012 -9.3071 -9.3071 -9.1000 -9.1000 -4.6365 -4.6365 -2.7776 -2.7776 -1.6461 -1.6461 -0.7667 -0.7667 -0.3177 -0.3177 0.1097 0.1097 0.7724 0.7724 1.0353 1.0353 1.4434 1.4434 1.8107 1.8107 2.3905 2.3905 3.2325 3.2325 6.5398 6.5398 7.2717 7.2717 7.7211 7.7211 7.8212 7.8212 k = 0.4756-0.1304 0.3898 ( 5648 PWs) bands (ev): -11.4204 -11.4204 -9.6004 -9.6004 -9.3089 -9.3089 -9.0955 -9.0955 -4.6350 -4.6350 -2.7833 -2.7833 -1.6470 -1.6470 -0.7747 -0.7747 -0.3161 -0.3161 0.0960 0.0960 0.7727 0.7727 1.0416 1.0416 1.4464 1.4464 1.8278 1.8278 2.3874 2.3874 3.2293 3.2293 6.5617 6.5617 7.3254 7.3254 7.6995 7.6995 7.7874 7.7874 k = 0.4837-0.1132 0.3824 ( 5646 PWs) bands (ev): -11.4213 -11.4213 -9.5998 -9.5998 -9.3102 -9.3102 -9.0923 -9.0923 -4.6339 -4.6339 -2.7875 -2.7875 -1.6476 -1.6476 -0.7804 -0.7804 -0.3149 -0.3149 0.0861 0.0861 0.7730 0.7730 1.0460 1.0460 1.4485 1.4485 1.8409 1.8409 2.3846 2.3846 3.2269 3.2269 6.5778 6.5778 7.3763 7.3763 7.6703 7.6703 7.7636 7.7636 k = 0.4919-0.0961 0.3750 ( 5649 PWs) bands (ev): -11.4219 -11.4219 -9.5994 -9.5994 -9.3110 -9.3110 -9.0904 -9.0904 -4.6332 -4.6332 -2.7901 -2.7901 -1.6480 -1.6480 -0.7839 -0.7839 -0.3142 -0.3142 0.0801 0.0801 0.7731 0.7731 1.0487 1.0487 1.4497 1.4497 1.8491 1.8491 2.3826 2.3826 3.2255 3.2255 6.5876 6.5876 7.4177 7.4177 7.6395 7.6395 7.7512 7.7512 k = 0.5000-0.0790 0.3676 ( 5648 PWs) bands (ev): -11.4221 -11.4221 -9.5993 -9.5993 -9.3112 -9.3112 -9.0897 -9.0897 -4.6330 -4.6330 -2.7909 -2.7909 -1.6481 -1.6481 -0.7851 -0.7851 -0.3139 -0.3139 0.0782 0.0782 0.7732 0.7732 1.0496 1.0496 1.4501 1.4501 1.8519 1.8519 2.3819 2.3819 3.2250 3.2250 6.5908 6.5908 7.4354 7.4354 7.6249 7.6249 7.7475 7.7475 k = 0.5000-0.0790 0.3676 ( 5648 PWs) bands (ev): -11.4221 -11.4221 -9.5993 -9.5993 -9.3112 -9.3112 -9.0897 -9.0897 -4.6330 -4.6330 -2.7909 -2.7909 -1.6481 -1.6481 -0.7851 -0.7851 -0.3139 -0.3139 0.0782 0.0782 0.7732 0.7732 1.0496 1.0496 1.4501 1.4501 1.8519 1.8519 2.3819 2.3819 3.2250 3.2250 6.5908 6.5908 7.4354 7.4354 7.6249 7.6249 7.7475 7.7475 k = 0.4911-0.0686 0.3820 ( 5648 PWs) bands (ev): -11.4211 -11.4211 -9.6016 -9.6016 -9.3110 -9.3110 -9.0899 -9.0899 -4.6301 -4.6301 -2.7910 -2.7910 -1.6474 -1.6474 -0.7911 -0.7911 -0.3212 -0.3212 0.0859 0.0859 0.7813 0.7813 1.0504 1.0504 1.4477 1.4477 1.8526 1.8526 2.3816 2.3816 3.2235 3.2235 6.5816 6.5816 7.4342 7.4342 7.6272 7.6272 7.7459 7.7459 k = 0.4821-0.0581 0.3964 ( 5644 PWs) bands (ev): -11.4181 -11.4181 -9.6084 -9.6084 -9.3104 -9.3104 -9.0902 -9.0902 -4.6216 -4.6216 -2.7914 -2.7914 -1.6452 -1.6452 -0.8085 -0.8085 -0.3422 -0.3422 0.1083 0.1083 0.8048 0.8048 1.0529 1.0529 1.4407 1.4407 1.8548 1.8548 2.3807 2.3807 3.2192 3.2192 6.5549 6.5549 7.4306 7.4306 7.6330 7.6330 7.7410 7.7410 k = 0.4732-0.0477 0.4108 ( 5646 PWs) bands (ev): -11.4130 -11.4130 -9.6196 -9.6196 -9.3093 -9.3093 -9.0908 -9.0908 -4.6074 -4.6074 -2.7921 -2.7921 -1.6414 -1.6414 -0.8356 -0.8356 -0.3751 -0.3751 0.1437 0.1437 0.8414 0.8414 1.0574 1.0574 1.4291 1.4291 1.8585 1.8585 2.3792 2.3792 3.2121 3.2121 6.5138 6.5138 7.4251 7.4251 7.6393 7.6393 7.7331 7.7331 k = 0.4643-0.0372 0.4252 ( 5654 PWs) bands (ev): -11.4060 -11.4060 -9.6351 -9.6351 -9.3077 -9.3077 -9.0916 -9.0916 -4.5878 -4.5878 -2.7933 -2.7933 -1.6360 -1.6360 -0.8699 -0.8699 -0.4175 -0.4175 0.1896 0.1896 0.8875 0.8875 1.0646 1.0646 1.4133 1.4133 1.8636 1.8636 2.3772 2.3772 3.2020 3.2020 6.4619 6.4619 7.4183 7.4183 7.6421 7.6421 7.7224 7.7224 k = 0.4554-0.0268 0.4396 ( 5648 PWs) bands (ev): -11.3969 -11.3969 -9.6548 -9.6548 -9.3058 -9.3058 -9.0927 -9.0927 -4.5629 -4.5629 -2.7950 -2.7950 -1.6287 -1.6287 -0.9095 -0.9095 -0.4670 -0.4670 0.2436 0.2436 0.9382 0.9382 1.0761 1.0761 1.3940 1.3940 1.8702 1.8702 2.3748 2.3748 3.1891 3.1891 6.4029 6.4029 7.4104 7.4104 7.6379 7.6379 7.7091 7.7091 k = 0.4464-0.0163 0.4540 ( 5650 PWs) bands (ev): -11.3858 -11.3858 -9.6785 -9.6785 -9.3034 -9.3034 -9.0940 -9.0940 -4.5331 -4.5331 -2.7974 -2.7974 -1.6192 -1.6192 -0.9522 -0.9522 -0.5215 -0.5215 0.3038 0.3038 0.9857 0.9857 1.0962 1.0962 1.3728 1.3728 1.8783 1.8783 2.3721 2.3721 3.1733 3.1733 6.3403 6.3403 7.4017 7.4017 7.6239 7.6239 7.6927 7.6927 k = 0.4375-0.0059 0.4684 ( 5654 PWs) bands (ev): -11.3727 -11.3727 -9.7059 -9.7059 -9.3006 -9.3006 -9.0956 -9.0956 -4.4986 -4.4986 -2.8009 -2.8009 -1.6074 -1.6074 -0.9967 -0.9967 -0.5792 -0.5792 0.3684 0.3684 1.0199 1.0199 1.1289 1.1289 1.3534 1.3534 1.8878 1.8878 2.3693 2.3693 3.1545 3.1545 6.2767 6.2767 7.3921 7.3921 7.5984 7.5984 7.6729 7.6729 k = 0.4286 0.0046 0.4827 ( 5650 PWs) bands (ev): -11.3577 -11.3577 -9.7368 -9.7368 -9.2974 -9.2974 -9.0974 -9.0974 -4.4598 -4.4598 -2.8055 -2.8055 -1.5929 -1.5929 -1.0417 -1.0417 -0.6388 -0.6388 0.4359 0.4359 1.0389 1.0389 1.1644 1.1644 1.3462 1.3462 1.8987 1.8987 2.3664 2.3664 3.1329 3.1329 6.2142 6.2142 7.3816 7.3816 7.5606 7.5606 7.6496 7.6496 k = 0.4196 0.0150 0.4971 ( 5640 PWs) bands (ev): -11.3407 -11.3407 -9.7709 -9.7709 -9.2939 -9.2939 -9.0995 -9.0995 -4.4171 -4.4171 -2.8115 -2.8115 -1.5755 -1.5755 -1.0862 -1.0862 -0.6991 -0.6991 0.5051 0.5051 1.0475 1.0475 1.1788 1.1788 1.3691 1.3691 1.9111 1.9111 2.3637 2.3637 3.1086 3.1086 6.1545 6.1545 7.3693 7.3693 7.5118 7.5118 7.6235 7.6235 k = 0.4107 0.0255 0.5115 ( 5640 PWs) bands (ev): -11.3218 -11.3218 -9.8080 -9.8080 -9.2900 -9.2900 -9.1018 -9.1018 -4.3708 -4.3708 -2.8192 -2.8192 -1.5549 -1.5549 -1.1296 -1.1296 -0.7594 -0.7594 0.5749 0.5749 1.0458 1.0458 1.1696 1.1696 1.4234 1.4234 1.9250 1.9250 2.3615 2.3615 3.0816 3.0816 6.0987 6.0987 7.3525 7.3525 7.4562 7.4562 7.5957 7.5957 k = 0.4018 0.0359 0.5259 ( 5642 PWs) bands (ev): -11.3009 -11.3009 -9.8478 -9.8478 -9.2857 -9.2857 -9.1043 -9.1043 -4.3214 -4.3214 -2.8287 -2.8287 -1.5310 -1.5310 -1.1711 -1.1711 -0.8191 -0.8191 0.6443 0.6443 1.0280 1.0280 1.1573 1.1573 1.4934 1.4934 1.9403 1.9403 2.3599 2.3599 3.0522 3.0522 6.0478 6.0478 7.3219 7.3219 7.4055 7.4055 7.5669 7.5669 k = 0.3929 0.0464 0.5403 ( 5638 PWs) bands (ev): -11.2781 -11.2781 -9.8899 -9.8899 -9.2812 -9.2812 -9.1071 -9.1071 -4.2694 -4.2694 -2.8404 -2.8404 -1.5036 -1.5036 -1.2101 -1.2101 -0.8775 -0.8775 0.7123 0.7123 0.9911 0.9911 1.1541 1.1541 1.5697 1.5697 1.9571 1.9571 2.3592 2.3592 3.0204 3.0204 6.0025 6.0025 7.2654 7.2654 7.3740 7.3740 7.5376 7.5376 k = 0.3839 0.0568 0.5547 ( 5638 PWs) bands (ev): -11.2535 -11.2535 -9.9341 -9.9341 -9.2763 -9.2763 -9.1102 -9.1102 -4.2150 -4.2150 -2.8543 -2.8543 -1.4733 -1.4733 -1.2455 -1.2455 -0.9343 -0.9343 0.7772 0.7772 0.9399 0.9399 1.1592 1.1592 1.6480 1.6480 1.9754 1.9754 2.3597 2.3597 2.9867 2.9867 5.9633 5.9633 7.1916 7.1916 7.3547 7.3547 7.5085 7.5085 k = 0.3750 0.0673 0.5691 ( 5636 PWs) bands (ev): -11.2270 -11.2270 -9.9801 -9.9801 -9.2711 -9.2711 -9.1135 -9.1135 -4.1587 -4.1587 -2.8707 -2.8707 -1.4416 -1.4416 -1.2756 -1.2756 -0.9891 -0.9891 0.8301 0.8301 0.8877 0.8877 1.1691 1.1691 1.7262 1.7262 1.9953 1.9953 2.3617 2.3617 2.9512 2.9512 5.9303 5.9303 7.1109 7.1109 7.3382 7.3382 7.4805 7.4805 k = 0.3661 0.0777 0.5835 ( 5632 PWs) bands (ev): -11.1987 -11.1987 -10.0276 -10.0276 -9.2657 -9.2657 -9.1171 -9.1171 -4.1010 -4.1010 -2.8895 -2.8895 -1.4135 -1.4135 -1.2949 -1.2949 -1.0414 -1.0414 0.7963 0.7963 0.9112 0.9112 1.1818 1.1818 1.8027 1.8027 2.0169 2.0169 2.3654 2.3654 2.9143 2.9143 5.9038 5.9038 7.0275 7.0275 7.3207 7.3207 7.4543 7.4543 k = 0.3571 0.0882 0.5979 ( 5628 PWs) bands (ev): -11.1685 -11.1685 -10.0764 -10.0764 -9.2601 -9.2601 -9.1209 -9.1209 -4.0422 -4.0422 -2.9110 -2.9110 -1.4014 -1.4014 -1.2911 -1.2911 -1.0906 -1.0906 0.7230 0.7230 0.9640 0.9640 1.1962 1.1962 1.8763 1.8763 2.0406 2.0406 2.3709 2.3709 2.8763 2.8763 5.8839 5.8839 6.9434 6.9434 7.3008 7.3008 7.4299 7.4299 k = 0.3482 0.0987 0.6122 ( 5618 PWs) bands (ev): -11.1367 -11.1367 -10.1263 -10.1263 -9.2543 -9.2543 -9.1250 -9.1250 -3.9827 -3.9827 -2.9351 -2.9351 -1.4098 -1.4098 -1.2616 -1.2616 -1.1347 -1.1347 0.6426 0.6426 1.0143 1.0143 1.2117 1.2117 1.9453 1.9453 2.0670 2.0670 2.3785 2.3785 2.8375 2.8375 5.8704 5.8704 6.8597 6.8597 7.2784 7.2784 7.4070 7.4070 k = 0.3393 0.1091 0.6266 ( 5624 PWs) bands (ev): -11.1031 -11.1031 -10.1770 -10.1770 -9.2482 -9.2482 -9.1293 -9.1293 -3.9228 -3.9228 -2.9617 -2.9617 -1.4264 -1.4264 -1.2304 -1.2304 -1.1616 -1.1616 0.5575 0.5575 1.0598 1.0598 1.2278 1.2278 2.0075 2.0075 2.0975 2.0975 2.3879 2.3879 2.7981 2.7981 5.8633 5.8633 6.7772 6.7772 7.2541 7.2541 7.3844 7.3844 k = 0.3304 0.1196 0.6410 ( 5630 PWs) bands (ev): -11.0679 -11.0679 -10.2282 -10.2282 -9.2421 -9.2421 -9.1339 -9.1339 -3.8628 -3.8628 -2.9910 -2.9910 -1.4438 -1.4438 -1.2440 -1.2440 -1.1318 -1.1318 0.4686 0.4686 1.1002 1.1002 1.2438 1.2438 2.0599 2.0599 2.1346 2.1346 2.3992 2.3992 2.7587 2.7587 5.8624 5.8624 6.6964 6.6964 7.2291 7.2291 7.3606 7.3606 k = 0.3214 0.1300 0.6554 ( 5634 PWs) bands (ev): -11.0310 -11.0310 -10.2798 -10.2798 -9.2358 -9.2358 -9.1387 -9.1387 -3.8031 -3.8031 -3.0228 -3.0228 -1.4596 -1.4596 -1.2781 -1.2781 -1.0722 -1.0722 0.3767 0.3767 1.1356 1.1356 1.2592 1.2592 2.1017 2.1017 2.1783 2.1783 2.4118 2.4118 2.7194 2.7194 5.8676 5.8676 6.6179 6.6179 7.2047 7.2047 7.3348 7.3348 k = 0.3125 0.1405 0.6698 ( 5636 PWs) bands (ev): -10.9926 -10.9926 -10.3315 -10.3315 -9.2294 -9.2294 -9.1437 -9.1437 -3.7438 -3.7438 -3.0571 -3.0571 -1.4729 -1.4729 -1.3128 -1.3128 -1.0036 -1.0036 0.2823 0.2823 1.1663 1.1663 1.2732 1.2732 2.1367 2.1367 2.2243 2.2243 2.4252 2.4252 2.6807 2.6807 5.8787 5.8787 6.5420 6.5420 7.1819 7.1819 7.3067 7.3067 k = 0.3036 0.1509 0.6842 ( 5634 PWs) bands (ev): -10.9526 -10.9526 -10.3833 -10.3833 -9.2229 -9.2229 -9.1489 -9.1489 -3.6852 -3.6852 -3.0937 -3.0937 -1.4832 -1.4832 -1.3454 -1.3454 -0.9292 -0.9292 0.1859 0.1859 1.1930 1.1930 1.2849 1.2849 2.1687 2.1687 2.2678 2.2678 2.4385 2.4385 2.6432 2.6432 5.8955 5.8955 6.4690 6.4690 7.1618 7.1618 7.2771 7.2771 k = 0.2946 0.1614 0.6986 ( 5630 PWs) bands (ev): -10.9112 -10.9112 -10.4349 -10.4349 -9.2164 -9.2164 -9.1544 -9.1544 -3.6276 -3.6276 -3.1326 -3.1326 -1.4904 -1.4904 -1.3752 -1.3752 -0.8501 -0.8501 0.0882 0.0882 1.2162 1.2162 1.2939 1.2939 2.1997 2.1997 2.3060 2.3060 2.4511 2.4511 2.6073 2.6073 5.9177 5.9177 6.3991 6.3991 7.1451 7.1451 7.2469 7.2469 k = 0.2857 0.1718 0.7130 ( 5634 PWs) bands (ev): -10.8684 -10.8684 -10.4861 -10.4861 -9.2099 -9.2099 -9.1600 -9.1600 -3.5710 -3.5710 -3.1738 -3.1738 -1.4942 -1.4942 -1.4018 -1.4018 -0.7669 -0.7669 -0.0104 -0.0104 1.2363 1.2363 1.2998 1.2998 2.2303 2.2303 2.3368 2.3368 2.4622 2.4622 2.5743 2.5743 5.9452 5.9452 6.3325 6.3325 7.1327 7.1327 7.2177 7.2177 k = 0.2768 0.1823 0.7274 ( 5638 PWs) bands (ev): -10.8243 -10.8243 -10.5369 -10.5369 -9.2034 -9.2034 -9.1658 -9.1658 -3.5157 -3.5157 -3.2170 -3.2170 -1.4946 -1.4946 -1.4252 -1.4252 -0.6801 -0.6801 -0.1093 -0.1093 1.2538 1.2538 1.3023 1.3023 2.2607 2.2607 2.3579 2.3579 2.4714 2.4714 2.5456 2.5456 5.9778 5.9778 6.2696 6.2696 7.1250 7.1250 7.1907 7.1907 k = 0.2679 0.1927 0.7417 ( 5634 PWs) bands (ev): -10.7790 -10.7790 -10.5870 -10.5870 -9.1969 -9.1969 -9.1718 -9.1718 -3.4618 -3.4618 -3.2623 -3.2623 -1.4917 -1.4917 -1.4454 -1.4454 -0.5901 -0.5901 -0.2080 -0.2080 1.2687 1.2687 1.3016 1.3016 2.2905 2.2905 2.3664 2.3664 2.4792 2.4792 2.5231 2.5231 6.0153 6.0153 6.2104 6.2104 7.1226 7.1226 7.1672 7.1672 k = 0.2589 0.2032 0.7561 ( 5628 PWs) bands (ev): -10.7325 -10.7325 -10.6364 -10.6364 -9.1905 -9.1905 -9.1779 -9.1779 -3.4094 -3.4094 -3.3095 -3.3095 -1.4853 -1.4853 -1.4621 -1.4621 -0.4974 -0.4974 -0.3059 -0.3059 1.2810 1.2810 1.2976 1.2976 2.3186 2.3186 2.3606 2.3606 2.4871 2.4871 2.5072 2.5072 6.0575 6.0575 6.1552 6.1552 7.1256 7.1256 7.1482 7.1482 k = 0.2500 0.2136 0.7705 ( 5636 PWs) bands (ev): -10.6849 -10.6849 -10.6849 -10.6849 -9.1842 -9.1842 -9.1841 -9.1841 -3.3586 -3.3586 -3.3586 -3.3586 -1.4754 -1.4754 -1.4754 -1.4754 -0.4025 -0.4025 -0.4025 -0.4025 1.2907 1.2907 1.2907 1.2907 2.3432 2.3432 2.3432 2.3432 2.4960 2.4960 2.4960 2.4960 6.1042 6.1042 6.1042 6.1042 7.1341 7.1341 7.1342 7.1342 k = 0.1825-0.2136 0.7705 ( 5643 PWs) bands (ev): -11.0581 -11.0581 -10.2226 -10.2226 -9.2344 -9.2344 -9.1807 -9.1807 -3.8377 -3.8377 -2.9938 -2.9938 -1.5793 -1.5793 -1.0728 -1.0728 -0.8541 -0.8541 0.5256 0.5256 0.9410 0.9410 1.1159 1.1159 1.8559 1.8559 2.1064 2.1064 2.4099 2.4099 2.8508 2.8508 5.9476 5.9476 6.0771 6.0771 7.3733 7.3733 7.5191 7.5191 k = 0.1916-0.2242 0.7559 ( 5640 PWs) bands (ev): -11.0921 -11.0921 -10.1695 -10.1695 -9.2367 -9.2367 -9.1856 -9.1856 -3.9058 -3.9058 -2.9582 -2.9582 -1.5819 -1.5819 -1.0341 -1.0341 -0.8549 -0.8549 0.5930 0.5930 0.9246 0.9246 1.1096 1.1096 1.7980 1.7980 2.0434 2.0434 2.4026 2.4026 2.8828 2.8828 5.9466 5.9466 6.1378 6.1378 7.3305 7.3305 7.5529 7.5529 k = 0.2006-0.2348 0.7413 ( 5639 PWs) bands (ev): -11.1244 -11.1244 -10.1172 -10.1172 -9.2391 -9.2391 -9.1903 -9.1903 -3.9745 -3.9745 -2.9243 -2.9243 -1.5829 -1.5829 -0.9934 -0.9934 -0.8509 -0.8509 0.6523 0.6523 0.9132 0.9132 1.1030 1.1030 1.7367 1.7367 1.9779 1.9779 2.3947 2.3947 2.9157 2.9157 5.9453 5.9453 6.2086 6.2086 7.2840 7.2840 7.5905 7.5905 k = 0.2097-0.2454 0.7268 ( 5650 PWs) bands (ev): -11.1549 -11.1549 -10.0659 -10.0659 -9.2413 -9.2413 -9.1949 -9.1949 -4.0432 -4.0432 -2.8919 -2.8919 -1.5827 -1.5827 -0.9512 -0.9512 -0.8421 -0.8421 0.6994 0.6994 0.9102 0.9102 1.0959 1.0959 1.6722 1.6722 1.9116 1.9116 2.3864 2.3864 2.9489 2.9489 5.9439 5.9439 6.2892 6.2892 7.2355 7.2355 7.6304 7.6304 k = 0.2187-0.2560 0.7122 ( 5655 PWs) bands (ev): -11.1836 -11.1836 -10.0159 -10.0159 -9.2433 -9.2433 -9.1993 -9.1993 -4.1114 -4.1114 -2.8613 -2.8613 -1.5813 -1.5813 -0.9081 -0.9081 -0.8281 -0.8281 0.7291 0.7291 0.9200 0.9200 1.0885 1.0885 1.6050 1.6050 1.8461 1.8461 2.3776 2.3776 2.9820 2.9820 5.9425 5.9425 6.3794 6.3794 7.1864 7.1864 7.6710 7.6710 k = 0.2278-0.2666 0.6976 ( 5657 PWs) bands (ev): -11.2105 -11.2105 -9.9675 -9.9675 -9.2453 -9.2453 -9.2035 -9.2035 -4.1783 -4.1783 -2.8325 -2.8325 -1.5791 -1.5791 -0.8656 -0.8656 -0.8080 -0.8080 0.7402 0.7402 0.9418 0.9418 1.0819 1.0819 1.5357 1.5357 1.7830 1.7830 2.3686 2.3686 3.0146 3.0146 5.9410 5.9410 6.4789 6.4789 7.1377 7.1377 7.7111 7.7111 k = 0.2368-0.2772 0.6830 ( 5651 PWs) bands (ev): -11.2355 -11.2355 -9.9209 -9.9209 -9.2470 -9.2470 -9.2075 -9.2075 -4.2433 -4.2433 -2.8056 -2.8056 -1.5763 -1.5763 -0.8267 -0.8267 -0.7791 -0.7791 0.7381 0.7381 0.9656 0.9656 1.0796 1.0796 1.4652 1.4652 1.7240 1.7240 2.3594 2.3594 3.0464 3.0464 5.9397 5.9397 6.5873 6.5873 7.0903 7.0903 7.7490 7.7490 k = 0.2459-0.2878 0.6684 ( 5655 PWs) bands (ev): -11.2586 -11.2586 -9.8766 -9.8766 -9.2486 -9.2486 -9.2113 -9.2113 -4.3059 -4.3059 -2.7805 -2.7805 -1.5731 -1.5731 -0.7937 -0.7937 -0.7399 -0.7399 0.7289 0.7289 0.9772 0.9772 1.0879 1.0879 1.3946 1.3946 1.6707 1.6707 2.3499 2.3499 3.0770 3.0770 5.9385 5.9385 6.7041 6.7041 7.0449 7.0449 7.7834 7.7834 k = 0.2549-0.2984 0.6538 ( 5648 PWs) bands (ev): -11.2798 -11.2798 -9.8348 -9.8348 -9.2499 -9.2499 -9.2148 -9.2148 -4.3654 -4.3654 -2.7574 -2.7574 -1.5698 -1.5698 -0.7638 -0.7638 -0.6938 -0.6938 0.7161 0.7161 0.9708 0.9708 1.1073 1.1073 1.3266 1.3266 1.6244 1.6244 2.3403 2.3403 3.1061 3.1061 5.9376 5.9376 6.8286 6.8286 7.0024 7.0024 7.8123 7.8123 k = 0.2640-0.3089 0.6392 ( 5653 PWs) bands (ev): -11.2991 -11.2991 -9.7958 -9.7958 -9.2510 -9.2510 -9.2181 -9.2181 -4.4213 -4.4213 -2.7364 -2.7364 -1.5665 -1.5665 -0.7342 -0.7342 -0.6448 -0.6448 0.7014 0.7014 0.9515 0.9515 1.1246 1.1246 1.2675 1.2675 1.5859 1.5859 2.3307 2.3307 3.1334 3.1334 5.9369 5.9369 6.9464 6.9464 6.9771 6.9771 7.8334 7.8334 k = 0.2730-0.3195 0.6247 ( 5649 PWs) bands (ev): -11.3163 -11.3163 -9.7599 -9.7599 -9.2518 -9.2518 -9.2210 -9.2210 -4.4730 -4.4730 -2.7174 -2.7174 -1.5634 -1.5634 -0.7040 -0.7040 -0.5947 -0.5947 0.6853 0.6853 0.9252 0.9252 1.1162 1.1162 1.2361 1.2361 1.5558 1.5558 2.3211 2.3211 3.1588 3.1588 5.9365 5.9365 6.9226 6.9226 7.1039 7.1039 7.8435 7.8435 k = 0.2821-0.3301 0.6101 ( 5653 PWs) bands (ev): -11.3316 -11.3316 -9.7276 -9.7276 -9.2524 -9.2524 -9.2237 -9.2237 -4.5199 -4.5199 -2.7006 -2.7006 -1.5604 -1.5604 -0.6735 -0.6735 -0.5450 -0.5450 0.6682 0.6682 0.8953 0.8953 1.0727 1.0727 1.2399 1.2399 1.5340 1.5340 2.3117 2.3117 3.1818 3.1818 5.9362 5.9362 6.8900 6.8900 7.2497 7.2497 7.8407 7.8407 k = 0.2911-0.3407 0.5955 ( 5649 PWs) bands (ev): -11.3449 -11.3449 -9.6990 -9.6990 -9.2528 -9.2528 -9.2260 -9.2260 -4.5617 -4.5617 -2.6859 -2.6859 -1.5579 -1.5579 -0.6434 -0.6434 -0.4967 -0.4967 0.6500 0.6500 0.8643 0.8643 1.0178 1.0178 1.2553 1.2553 1.5198 1.5198 2.3027 2.3027 3.2024 3.2024 5.9362 5.9362 6.8608 6.8608 7.4020 7.4020 7.8267 7.8267 k = 0.3002-0.3513 0.5809 ( 5643 PWs) bands (ev): -11.3561 -11.3561 -9.6743 -9.6743 -9.2530 -9.2530 -9.2280 -9.2280 -4.5978 -4.5978 -2.6734 -2.6734 -1.5556 -1.5556 -0.6146 -0.6146 -0.4511 -0.4511 0.6311 0.6311 0.8343 0.8343 0.9644 0.9644 1.2706 1.2706 1.5120 1.5120 2.2943 2.2943 3.2202 3.2202 5.9363 5.9363 6.8357 6.8357 7.5595 7.5595 7.8065 7.8065 k = 0.3092-0.3619 0.5663 ( 5644 PWs) bands (ev): -11.3654 -11.3654 -9.6539 -9.6539 -9.2531 -9.2531 -9.2296 -9.2296 -4.6280 -4.6280 -2.6631 -2.6631 -1.5538 -1.5538 -0.5885 -0.5885 -0.4099 -0.4099 0.6119 0.6119 0.8070 0.8070 0.9176 0.9176 1.2829 1.2829 1.5091 1.5091 2.2870 2.2870 3.2350 3.2350 5.9365 5.9365 6.8149 6.8149 7.7211 7.7211 7.7857 7.7857 k = 0.3183-0.3725 0.5517 ( 5646 PWs) bands (ev): -11.3726 -11.3726 -9.6379 -9.6379 -9.2530 -9.2530 -9.2309 -9.2309 -4.6518 -4.6518 -2.6551 -2.6551 -1.5524 -1.5524 -0.5662 -0.5662 -0.3747 -0.3747 0.5939 0.5939 0.7833 0.7833 0.8801 0.8801 1.2918 1.2918 1.5093 1.5093 2.2808 2.2808 3.2468 3.2468 5.9368 5.9368 6.7986 6.7986 7.7655 7.7655 7.8875 7.8875 k = 0.3273-0.3831 0.5371 ( 5642 PWs) bands (ev): -11.3777 -11.3777 -9.6263 -9.6263 -9.2529 -9.2529 -9.2318 -9.2318 -4.6690 -4.6690 -2.6494 -2.6494 -1.5513 -1.5513 -0.5491 -0.5491 -0.3476 -0.3476 0.5788 0.5788 0.7643 0.7643 0.8537 0.8537 1.2976 1.2976 1.5108 1.5108 2.2762 2.2762 3.2553 3.2553 5.9370 5.9370 6.7868 6.7868 7.7510 7.7510 8.0511 8.0511 k = 0.3364-0.3937 0.5225 ( 5642 PWs) bands (ev): -11.3808 -11.3808 -9.6194 -9.6194 -9.2528 -9.2528 -9.2323 -9.2323 -4.6794 -4.6794 -2.6460 -2.6460 -1.5507 -1.5507 -0.5383 -0.5383 -0.3303 -0.3303 0.5687 0.5687 0.7517 0.7517 0.8382 0.8382 1.3008 1.3008 1.5124 1.5124 2.2734 2.2734 3.2604 3.2604 5.9371 5.9371 6.7798 6.7798 7.7418 7.7418 8.0899 8.0899 k = 0.3454-0.4043 0.5080 ( 5640 PWs) bands (ev): -11.3818 -11.3818 -9.6170 -9.6170 -9.2528 -9.2528 -9.2325 -9.2325 -4.6828 -4.6828 -2.6448 -2.6448 -1.5505 -1.5505 -0.5347 -0.5347 -0.3244 -0.3244 0.5652 0.5652 0.7472 0.7472 0.8332 0.8332 1.3018 1.3018 1.5130 1.5130 2.2724 2.2724 3.2621 3.2621 5.9372 5.9372 6.7774 6.7774 7.7387 7.7387 8.0915 8.0915 k = 0.6546 0.2463 0.2273 ( 5640 PWs) bands (ev): -11.3818 -11.3818 -9.6170 -9.6170 -9.2528 -9.2528 -9.2325 -9.2325 -4.6828 -4.6828 -2.6448 -2.6448 -1.5505 -1.5505 -0.5347 -0.5347 -0.3244 -0.3244 0.5652 0.5652 0.7472 0.7472 0.8332 0.8332 1.3018 1.3018 1.5130 1.5130 2.2724 2.2724 3.2621 3.2621 5.9372 5.9372 6.7774 6.7774 7.7387 7.7387 8.0915 8.0915 k = 0.6455 0.2569 0.2139 ( 5636 PWs) bands (ev): -11.3794 -11.3794 -9.6171 -9.6171 -9.2616 -9.2616 -9.2298 -9.2298 -4.6875 -4.6875 -2.6416 -2.6416 -1.5291 -1.5291 -0.5211 -0.5211 -0.3111 -0.3111 0.5825 0.5825 0.7694 0.7694 0.8347 0.8347 1.2786 1.2786 1.4846 1.4846 2.2496 2.2496 3.2533 3.2533 5.8825 5.8825 6.7678 6.7678 7.6858 7.6858 8.0911 8.0911 k = 0.6364 0.2676 0.2006 ( 5634 PWs) bands (ev): -11.3773 -11.3773 -9.6172 -9.6172 -9.2700 -9.2700 -9.2269 -9.2269 -4.6921 -4.6921 -2.6395 -2.6395 -1.5075 -1.5075 -0.5076 -0.5076 -0.2984 -0.2984 0.5992 0.5992 0.7910 0.7910 0.8402 0.8402 1.2536 1.2536 1.4599 1.4599 2.2234 2.2234 3.2435 3.2435 5.8297 5.8297 6.7610 6.7610 7.6306 7.6306 8.0909 8.0909 k = 0.6273 0.2782 0.1872 ( 5646 PWs) bands (ev): -11.3754 -11.3754 -9.6172 -9.6172 -9.2781 -9.2781 -9.2238 -9.2238 -4.6965 -4.6965 -2.6385 -2.6385 -1.4858 -1.4858 -0.4942 -0.4942 -0.2863 -0.2863 0.6155 0.6155 0.8118 0.8118 0.8491 0.8491 1.2272 1.2272 1.4388 1.4388 2.1944 2.1944 3.2332 3.2332 5.7792 5.7792 6.7569 6.7569 7.5747 7.5747 8.0903 8.0903 k = 0.6182 0.2889 0.1738 ( 5658 PWs) bands (ev): -11.3737 -11.3737 -9.6171 -9.6171 -9.2858 -9.2858 -9.2206 -9.2206 -4.7008 -4.7008 -2.6383 -2.6383 -1.4643 -1.4643 -0.4810 -0.4810 -0.2750 -0.2750 0.6313 0.6313 0.8318 0.8318 0.8610 0.8610 1.2000 1.2000 1.4209 1.4209 2.1628 2.1628 3.2224 3.2224 5.7311 5.7311 6.7551 6.7551 7.5193 7.5193 8.0892 8.0892 k = 0.6091 0.2995 0.1604 ( 5650 PWs) bands (ev): -11.3722 -11.3722 -9.6170 -9.6170 -9.2932 -9.2932 -9.2173 -9.2173 -4.7049 -4.7049 -2.6389 -2.6389 -1.4431 -1.4431 -0.4682 -0.4682 -0.2644 -0.2644 0.6468 0.6468 0.8511 0.8511 0.8749 0.8749 1.1727 1.1727 1.4058 1.4058 2.1290 2.1290 3.2114 3.2114 5.6856 5.6856 6.7555 6.7555 7.4653 7.4653 8.0876 8.0876 k = 0.6000 0.3101 0.1471 ( 5654 PWs) bands (ev): -11.3709 -11.3709 -9.6168 -9.6168 -9.3001 -9.3001 -9.2141 -9.2141 -4.7087 -4.7087 -2.6401 -2.6401 -1.4225 -1.4225 -0.4558 -0.4558 -0.2545 -0.2545 0.6620 0.6620 0.8699 0.8699 0.8898 0.8898 1.1465 1.1465 1.3930 1.3930 2.0936 2.0936 3.2004 3.2004 5.6429 5.6429 6.7578 6.7578 7.4135 7.4135 8.0856 8.0856 k = 0.5909 0.3208 0.1337 ( 5646 PWs) bands (ev): -11.3697 -11.3697 -9.6166 -9.6166 -9.3065 -9.3065 -9.2109 -9.2109 -4.7123 -4.7123 -2.6418 -2.6418 -1.4026 -1.4026 -0.4440 -0.4440 -0.2455 -0.2455 0.6767 0.6767 0.8884 0.8884 0.9044 0.9044 1.1224 1.1224 1.3821 1.3821 2.0571 2.0571 3.1896 3.1896 5.6032 5.6032 6.7617 6.7617 7.3644 7.3644 8.0833 8.0833 k = 0.5818 0.3314 0.1203 ( 5646 PWs) bands (ev): -11.3688 -11.3688 -9.6164 -9.6164 -9.3125 -9.3125 -9.2079 -9.2079 -4.7156 -4.7156 -2.6439 -2.6439 -1.3837 -1.3837 -0.4329 -0.4329 -0.2372 -0.2372 0.6909 0.6909 0.9062 0.9062 0.9178 0.9178 1.1017 1.1017 1.3727 1.3727 2.0200 2.0200 3.1791 3.1791 5.5667 5.5667 6.7669 6.7669 7.3186 7.3186 8.0807 8.0807 k = 0.5727 0.3421 0.1070 ( 5654 PWs) bands (ev): -11.3679 -11.3679 -9.6162 -9.6162 -9.3179 -9.3179 -9.2050 -9.2050 -4.7187 -4.7187 -2.6462 -2.6462 -1.3660 -1.3660 -0.4227 -0.4227 -0.2298 -0.2298 0.7043 0.7043 0.9214 0.9214 0.9301 0.9301 1.0861 1.0861 1.3645 1.3645 1.9830 1.9830 3.1692 3.1692 5.5336 5.5336 6.7730 6.7730 7.2765 7.2765 8.0781 8.0781 k = 0.5636 0.3527 0.0936 ( 5650 PWs) bands (ev): -11.3672 -11.3672 -9.6159 -9.6159 -9.3227 -9.3227 -9.2023 -9.2023 -4.7214 -4.7214 -2.6486 -2.6486 -1.3497 -1.3497 -0.4133 -0.4133 -0.2232 -0.2232 0.7167 0.7167 0.9294 0.9294 0.9441 0.9441 1.0774 1.0774 1.3573 1.3573 1.9469 1.9469 3.1601 3.1601 5.5040 5.5040 6.7797 6.7797 7.2385 7.2385 8.0754 8.0754 k = 0.5546 0.3634 0.0802 ( 5652 PWs) bands (ev): -11.3667 -11.3667 -9.6157 -9.6157 -9.3270 -9.3270 -9.1999 -9.1999 -4.7238 -4.7238 -2.6510 -2.6510 -1.3350 -1.3350 -0.4050 -0.4050 -0.2175 -0.2175 0.7279 0.7279 0.9304 0.9304 0.9583 0.9583 1.0763 1.0763 1.3509 1.3509 1.9124 1.9124 3.1519 3.1519 5.4780 5.4780 6.7866 6.7866 7.2050 7.2050 8.0728 8.0728 k = 0.5455 0.3740 0.0669 ( 5656 PWs) bands (ev): -11.3662 -11.3662 -9.6155 -9.6155 -9.3306 -9.3306 -9.1977 -9.1977 -4.7259 -4.7259 -2.6532 -2.6532 -1.3222 -1.3222 -0.3978 -0.3978 -0.2127 -0.2127 0.7377 0.7377 0.9266 0.9266 0.9710 0.9710 1.0818 1.0818 1.3452 1.3452 1.8805 1.8805 3.1446 3.1446 5.4558 5.4558 6.7933 6.7933 7.1761 7.1761 8.0694 8.0694 k = 0.5364 0.3846 0.0535 ( 5650 PWs) bands (ev): -11.3658 -11.3658 -9.6153 -9.6153 -9.3337 -9.3337 -9.1959 -9.1959 -4.7275 -4.7275 -2.6551 -2.6551 -1.3114 -1.3114 -0.3918 -0.3918 -0.2087 -0.2087 0.7460 0.7460 0.9206 0.9206 0.9816 0.9816 1.0914 1.0914 1.3401 1.3401 1.8522 1.8522 3.1385 3.1385 5.4375 5.4375 6.7994 6.7994 7.1521 7.1521 8.0594 8.0594 k = 0.5273 0.3953 0.0401 ( 5650 PWs) bands (ev): -11.3656 -11.3656 -9.6151 -9.6151 -9.3360 -9.3360 -9.1945 -9.1945 -4.7289 -4.7289 -2.6568 -2.6568 -1.3028 -1.3028 -0.3871 -0.3871 -0.2056 -0.2056 0.7524 0.7524 0.9142 0.9142 0.9898 0.9898 1.1024 1.1024 1.3358 1.3358 1.8287 1.8287 3.1337 3.1337 5.4231 5.4231 6.8047 6.8047 7.1333 7.1333 8.0458 8.0458 k = 0.5182 0.4059 0.0267 ( 5654 PWs) bands (ev): -11.3654 -11.3654 -9.6150 -9.6150 -9.3377 -9.3377 -9.1935 -9.1935 -4.7298 -4.7298 -2.6580 -2.6580 -1.2966 -1.2966 -0.3837 -0.3837 -0.2033 -0.2033 0.7571 0.7571 0.9089 0.9089 0.9957 0.9957 1.1122 1.1122 1.3324 1.3324 1.8108 1.8108 3.1302 3.1302 5.4128 5.4128 6.8086 6.8086 7.1198 7.1198 8.0352 8.0352 k = 0.5091 0.4166 0.0134 ( 5660 PWs) bands (ev): -11.3653 -11.3653 -9.6149 -9.6149 -9.3388 -9.3388 -9.1929 -9.1929 -4.7304 -4.7304 -2.6587 -2.6587 -1.2928 -1.2928 -0.3816 -0.3816 -0.2020 -0.2020 0.7600 0.7600 0.9054 0.9054 0.9992 0.9992 1.1190 1.1190 1.3301 1.3301 1.7997 1.7997 3.1281 3.1281 5.4066 5.4066 6.8111 6.8111 7.1116 7.1116 8.0286 8.0286 k = 0.5000 0.4272-0.0000 ( 5664 PWs) bands (ev): -11.3652 -11.3652 -9.6149 -9.6149 -9.3391 -9.3391 -9.1926 -9.1926 -4.7306 -4.7306 -2.6590 -2.6590 -1.2915 -1.2915 -0.3809 -0.3809 -0.2016 -0.2016 0.7609 0.7609 0.9043 0.9043 1.0004 1.0004 1.1214 1.1214 1.3293 1.3293 1.7959 1.7959 3.1274 3.1274 5.4046 5.4046 6.8120 6.8120 7.1089 7.1089 8.0264 8.0264 Writing output data file SiSe2.save init_run : 0.32s CPU 0.44s WALL ( 1 calls) electrons : 145.00s CPU 147.13s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 145.00s CPU 147.13s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.04s CPU 0.05s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.05s WALL ( 313 calls) cegterg : 130.80s CPU 132.33s WALL ( 405 calls) Called by sum_band: Called by *egterg: h_psi : 95.23s CPU 96.85s WALL ( 6562 calls) s_psi : 3.09s CPU 3.00s WALL ( 6562 calls) g_psi : 0.26s CPU 0.22s WALL ( 5844 calls) cdiaghg : 31.28s CPU 31.69s WALL ( 6157 calls) cegterg:over : 4.13s CPU 4.17s WALL ( 5844 calls) cegterg:upda : 3.99s CPU 3.94s WALL ( 5844 calls) cegterg:last : 2.02s CPU 1.95s WALL ( 1031 calls) cdiaghg:chol : 1.83s CPU 1.80s WALL ( 6157 calls) cdiaghg:inve : 0.97s CPU 0.98s WALL ( 6157 calls) cdiaghg:para : 1.79s CPU 1.82s WALL ( 12314 calls) Called by h_psi: h_psi:vloc : 87.87s CPU 89.38s WALL ( 6562 calls) h_psi:vnl : 7.20s CPU 7.28s WALL ( 6562 calls) add_vuspsi : 3.49s CPU 3.59s WALL ( 6562 calls) General routines calbec : 3.68s CPU 3.67s WALL ( 6562 calls) fft : 0.02s CPU 0.01s WALL ( 15 calls) fftw : 83.74s CPU 85.12s WALL ( 552748 calls) davcio : 0.18s CPU 0.21s WALL ( 626 calls) Parallel routines fft_scatter : 28.64s CPU 29.04s WALL ( 552763 calls) PWSCF : 2m39.48s CPU 2m58.09s WALL This run was terminated on: 21:17:43 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=