Program PWSCF v.5.4.0 starts on 11Feb2017 at 5:18:43 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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: ./Zr2Al3.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 64 64 18 1660 1660 249 Max 65 65 19 1661 1661 251 Sum 2307 2307 651 59785 59785 9003 bravais-lattice index = 14 lattice parameter (alat) = 15.9446 a.u. unit-cell volume = 1252.3675 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 2 number of electrons = 34.00 number of Kohn-Sham states= 42 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 15.944614 celldm(2)= 0.886263 celldm(3)= 0.657717 celldm(4)= 0.187038 celldm(5)= 0.491952 celldm(6)= 0.763244 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.676435 0.572623 0.000000 ) a(3) = ( 0.323565 -0.191826 0.539537 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.181292 -1.019705 ) b(2) = ( 0.000000 1.746349 0.620896 ) b(3) = ( 0.000000 0.000000 1.853442 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 Zr 4.00 91.22400 Zr( 1.00) Al 3.00 26.98150 Al( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 337 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 k( 2) = ( 0.0151515 -0.0178984 0.0126324), wk = 0.0029674 k( 3) = ( 0.0303030 -0.0357967 0.0252648), wk = 0.0029674 k( 4) = ( 0.0454546 -0.0536951 0.0378972), wk = 0.0029674 k( 5) = ( 0.0606061 -0.0715934 0.0505295), wk = 0.0029674 k( 6) = ( 0.0757576 -0.0894918 0.0631619), wk = 0.0029674 k( 7) = ( 0.0909091 -0.1073902 0.0757943), wk = 0.0029674 k( 8) = ( 0.1060606 -0.1252885 0.0884267), wk = 0.0029674 k( 9) = ( 0.1212121 -0.1431869 0.1010591), wk = 0.0029674 k( 10) = ( 0.1363636 -0.1610852 0.1136915), wk = 0.0029674 k( 11) = ( 0.1515151 -0.1789836 0.1263238), wk = 0.0029674 k( 12) = ( 0.1666667 -0.1968820 0.1389562), wk = 0.0029674 k( 13) = ( 0.1818182 -0.2147803 0.1515886), wk = 0.0029674 k( 14) = ( 0.1969697 -0.2326787 0.1642210), wk = 0.0029674 k( 15) = ( 0.2121212 -0.2505770 0.1768534), wk = 0.0029674 k( 16) = ( 0.2272727 -0.2684754 0.1894858), wk = 0.0029674 k( 17) = ( 0.2424242 -0.2863738 0.2021182), wk = 0.0029674 k( 18) = ( 0.2575758 -0.3042721 0.2147505), wk = 0.0029674 k( 19) = ( 0.2727273 -0.3221705 0.2273829), wk = 0.0029674 k( 20) = ( 0.2878788 -0.3400688 0.2400153), wk = 0.0029674 k( 21) = ( 0.3030303 -0.3579672 0.2526477), wk = 0.0029674 k( 22) = ( 0.3181818 -0.3758656 0.2652801), wk = 0.0029674 k( 23) = ( 0.3333333 -0.3937639 0.2779125), wk = 0.0029674 k( 24) = ( 0.3484849 -0.4116623 0.2905449), wk = 0.0029674 k( 25) = ( 0.3636364 -0.4295606 0.3031772), wk = 0.0029674 k( 26) = ( 0.3787879 -0.4474590 0.3158096), wk = 0.0029674 k( 27) = ( 0.3939394 -0.4653574 0.3284420), wk = 0.0029674 k( 28) = ( 0.4090909 -0.4832557 0.3410744), wk = 0.0029674 k( 29) = ( 0.4242424 -0.5011541 0.3537068), wk = 0.0029674 k( 30) = ( 0.4393939 -0.5190524 0.3663392), wk = 0.0029674 k( 31) = ( 0.4545455 -0.5369508 0.3789715), wk = 0.0029674 k( 32) = ( 0.4696970 -0.5548492 0.3916039), wk = 0.0029674 k( 33) = ( 0.4848485 -0.5727475 0.4042363), wk = 0.0029674 k( 34) = ( 0.5000000 -0.5906459 0.4168687), wk = 0.0029674 k( 35) = ( 0.5000000 -0.5906459 0.4168687), wk = 0.0029674 k( 36) = ( 0.5217391 -0.5783620 0.4081989), wk = 0.0029674 k( 37) = ( 0.5434783 -0.5660782 0.3995292), wk = 0.0029674 k( 38) = ( 0.5652174 -0.5537943 0.3908594), wk = 0.0029674 k( 39) = ( 0.5869565 -0.5415104 0.3821897), wk = 0.0029674 k( 40) = ( 0.6086957 -0.5292266 0.3735199), wk = 0.0029674 k( 41) = ( 0.6304348 -0.5169427 0.3648501), wk = 0.0029674 k( 42) = ( 0.6521739 -0.5046588 0.3561804), wk = 0.0029674 k( 43) = ( 0.6739130 -0.4923750 0.3475106), wk = 0.0029674 k( 44) = ( 0.6956522 -0.4800911 0.3388409), wk = 0.0029674 k( 45) = ( 0.7173913 -0.4678073 0.3301711), wk = 0.0029674 k( 46) = ( 0.7391304 -0.4555234 0.3215013), wk = 0.0029674 k( 47) = ( 0.7608696 -0.4432395 0.3128316), wk = 0.0029674 k( 48) = ( 0.7826087 -0.4309557 0.3041618), wk = 0.0029674 k( 49) = ( 0.8043478 -0.4186718 0.2954921), wk = 0.0029674 k( 50) = ( 0.8260870 -0.4063879 0.2868223), wk = 0.0029674 k( 51) = ( 0.8478261 -0.3941041 0.2781525), wk = 0.0029674 k( 52) = ( 0.8695652 -0.3818202 0.2694828), wk = 0.0029674 k( 53) = ( 0.8913043 -0.3695363 0.2608130), wk = 0.0029674 k( 54) = ( 0.9130435 -0.3572525 0.2521433), wk = 0.0029674 k( 55) = ( 0.9347826 -0.3449686 0.2434735), wk = 0.0029674 k( 56) = ( 0.9565217 -0.3326848 0.2348037), wk = 0.0029674 k( 57) = ( 0.9782609 -0.3204009 0.2261340), wk = 0.0029674 k( 58) = ( 1.0000000 -0.3081170 0.2174642), wk = 0.0029674 k( 59) = ( 1.0000000 -0.3081170 0.2174642), wk = 0.0029674 k( 60) = ( 0.9848485 -0.2902187 0.2048318), wk = 0.0029674 k( 61) = ( 0.9696970 -0.2723203 0.1921994), wk = 0.0029674 k( 62) = ( 0.9545455 -0.2544219 0.1795671), wk = 0.0029674 k( 63) = ( 0.9393939 -0.2365236 0.1669347), wk = 0.0029674 k( 64) = ( 0.9242424 -0.2186252 0.1543023), wk = 0.0029674 k( 65) = ( 0.9090909 -0.2007269 0.1416699), wk = 0.0029674 k( 66) = ( 0.8939394 -0.1828285 0.1290375), wk = 0.0029674 k( 67) = ( 0.8787879 -0.1649301 0.1164051), wk = 0.0029674 k( 68) = ( 0.8636364 -0.1470318 0.1037728), wk = 0.0029674 k( 69) = ( 0.8484848 -0.1291334 0.0911404), wk = 0.0029674 k( 70) = ( 0.8333333 -0.1112351 0.0785080), wk = 0.0029674 k( 71) = ( 0.8181818 -0.0933367 0.0658756), wk = 0.0029674 k( 72) = ( 0.8030303 -0.0754383 0.0532432), wk = 0.0029674 k( 73) = ( 0.7878788 -0.0575400 0.0406108), wk = 0.0029674 k( 74) = ( 0.7727273 -0.0396416 0.0279784), wk = 0.0029674 k( 75) = ( 0.7575758 -0.0217433 0.0153461), wk = 0.0029674 k( 76) = ( 0.7424242 -0.0038449 0.0027137), wk = 0.0029674 k( 77) = ( 0.7272727 0.0140535 -0.0099187), wk = 0.0029674 k( 78) = ( 0.7121212 0.0319518 -0.0225511), wk = 0.0029674 k( 79) = ( 0.6969697 0.0498502 -0.0351835), wk = 0.0029674 k( 80) = ( 0.6818182 0.0677485 -0.0478159), wk = 0.0029674 k( 81) = ( 0.6666667 0.0856469 -0.0604482), wk = 0.0029674 k( 82) = ( 0.6515152 0.1035453 -0.0730806), wk = 0.0029674 k( 83) = ( 0.6363636 0.1214436 -0.0857130), wk = 0.0029674 k( 84) = ( 0.6212121 0.1393420 -0.0983454), wk = 0.0029674 k( 85) = ( 0.6060606 0.1572403 -0.1109778), wk = 0.0029674 k( 86) = ( 0.5909091 0.1751387 -0.1236102), wk = 0.0029674 k( 87) = ( 0.5757576 0.1930371 -0.1362426), wk = 0.0029674 k( 88) = ( 0.5606061 0.2109354 -0.1488749), wk = 0.0029674 k( 89) = ( 0.5454545 0.2288338 -0.1615073), wk = 0.0029674 k( 90) = ( 0.5303030 0.2467321 -0.1741397), wk = 0.0029674 k( 91) = ( 0.5151515 0.2646305 -0.1867721), wk = 0.0029674 k( 92) = ( 0.5000000 0.2825289 -0.1994045), wk = 0.0029674 k( 93) = ( 0.5000000 0.2825289 -0.1994045), wk = 0.0029674 k( 94) = ( 0.4782609 0.2702450 -0.1907347), wk = 0.0029674 k( 95) = ( 0.4565217 0.2579611 -0.1820650), wk = 0.0029674 k( 96) = ( 0.4347826 0.2456773 -0.1733952), wk = 0.0029674 k( 97) = ( 0.4130435 0.2333934 -0.1647254), wk = 0.0029674 k( 98) = ( 0.3913044 0.2211095 -0.1560557), wk = 0.0029674 k( 99) = ( 0.3695652 0.2088257 -0.1473859), wk = 0.0029674 k( 100) = ( 0.3478261 0.1965418 -0.1387162), wk = 0.0029674 k( 101) = ( 0.3260870 0.1842580 -0.1300464), wk = 0.0029674 k( 102) = ( 0.3043478 0.1719741 -0.1213766), wk = 0.0029674 k( 103) = ( 0.2826087 0.1596902 -0.1127069), wk = 0.0029674 k( 104) = ( 0.2608696 0.1474064 -0.1040371), wk = 0.0029674 k( 105) = ( 0.2391304 0.1351225 -0.0953674), wk = 0.0029674 k( 106) = ( 0.2173913 0.1228386 -0.0866976), wk = 0.0029674 k( 107) = ( 0.1956522 0.1105548 -0.0780278), wk = 0.0029674 k( 108) = ( 0.1739130 0.0982709 -0.0693581), wk = 0.0029674 k( 109) = ( 0.1521739 0.0859870 -0.0606883), wk = 0.0029674 k( 110) = ( 0.1304348 0.0737032 -0.0520186), wk = 0.0029674 k( 111) = ( 0.1086957 0.0614193 -0.0433488), wk = 0.0029674 k( 112) = ( 0.0869565 0.0491355 -0.0346790), wk = 0.0029674 k( 113) = ( 0.0652174 0.0368516 -0.0260093), wk = 0.0029674 k( 114) = ( 0.0434783 0.0245677 -0.0173395), wk = 0.0029674 k( 115) = ( 0.0217391 0.0122839 -0.0086698), wk = 0.0029674 k( 116) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 k( 117) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 k( 118) = ( 0.0000000 0.0152108 0.0215517), wk = 0.0029674 k( 119) = ( 0.0000000 0.0304217 0.0431033), wk = 0.0029674 k( 120) = ( 0.0000000 0.0456325 0.0646550), wk = 0.0029674 k( 121) = ( 0.0000000 0.0608433 0.0862066), wk = 0.0029674 k( 122) = ( 0.0000000 0.0760541 0.1077583), wk = 0.0029674 k( 123) = ( 0.0000000 0.0912649 0.1293099), wk = 0.0029674 k( 124) = ( 0.0000000 0.1064758 0.1508616), wk = 0.0029674 k( 125) = ( 0.0000000 0.1216866 0.1724132), wk = 0.0029674 k( 126) = ( 0.0000000 0.1368974 0.1939649), wk = 0.0029674 k( 127) = ( 0.0000000 0.1521082 0.2155165), wk = 0.0029674 k( 128) = ( 0.0000000 0.1673191 0.2370682), wk = 0.0029674 k( 129) = ( 0.0000000 0.1825299 0.2586199), wk = 0.0029674 k( 130) = ( 0.0000000 0.1977407 0.2801715), wk = 0.0029674 k( 131) = ( 0.0000000 0.2129515 0.3017232), wk = 0.0029674 k( 132) = ( 0.0000000 0.2281623 0.3232748), wk = 0.0029674 k( 133) = ( 0.0000000 0.2433732 0.3448265), wk = 0.0029674 k( 134) = ( 0.0000000 0.2585840 0.3663781), wk = 0.0029674 k( 135) = ( 0.0000000 0.2737948 0.3879298), wk = 0.0029674 k( 136) = ( 0.0000000 0.2890056 0.4094814), wk = 0.0029674 k( 137) = ( 0.0000000 0.3042165 0.4310331), wk = 0.0029674 k( 138) = ( 0.0000000 0.3194273 0.4525847), wk = 0.0029674 k( 139) = ( 0.0000000 0.3346381 0.4741364), wk = 0.0029674 k( 140) = ( 0.0000000 0.3498489 0.4956881), wk = 0.0029674 k( 141) = ( 0.0000000 0.3650598 0.5172397), wk = 0.0029674 k( 142) = ( 0.0000000 0.3802706 0.5387914), wk = 0.0029674 k( 143) = ( 0.0000000 0.3954814 0.5603430), wk = 0.0029674 k( 144) = ( 0.0000000 0.4106922 0.5818947), wk = 0.0029674 k( 145) = ( 0.0000000 0.4259031 0.6034463), wk = 0.0029674 k( 146) = ( 0.0000000 0.4411139 0.6249980), wk = 0.0029674 k( 147) = ( 0.0000000 0.4563247 0.6465496), wk = 0.0029674 k( 148) = ( 0.0000000 0.4715355 0.6681013), wk = 0.0029674 k( 149) = ( 0.0000000 0.4867463 0.6896529), wk = 0.0029674 k( 150) = ( 0.0000000 0.5019572 0.7112046), wk = 0.0029674 k( 151) = ( 0.0000000 0.5171680 0.7327562), wk = 0.0029674 k( 152) = ( 0.0000000 0.5323788 0.7543079), wk = 0.0029674 k( 153) = ( 0.0000000 0.5475896 0.7758596), wk = 0.0029674 k( 154) = ( 0.0000000 0.5628005 0.7974112), wk = 0.0029674 k( 155) = ( 0.0000000 0.5780113 0.8189629), wk = 0.0029674 k( 156) = ( 0.0000000 0.5932221 0.8405145), wk = 0.0029674 k( 157) = ( 0.0000000 0.6084329 0.8620662), wk = 0.0029674 k( 158) = ( 0.0000000 0.6236438 0.8836178), wk = 0.0029674 k( 159) = ( 0.0000000 0.6388546 0.9051695), wk = 0.0029674 k( 160) = ( 0.0000000 0.6540654 0.9267211), wk = 0.0029674 k( 161) = ( 0.0000000 0.6540654 0.9267211), wk = 0.0029674 k( 162) = ( 0.0131579 0.6307795 0.9267211), wk = 0.0029674 k( 163) = ( 0.0263158 0.6074935 0.9267211), wk = 0.0029674 k( 164) = ( 0.0394737 0.5842076 0.9267212), wk = 0.0029674 k( 165) = ( 0.0526316 0.5609217 0.9267211), wk = 0.0029674 k( 166) = ( 0.0657895 0.5376358 0.9267211), wk = 0.0029674 k( 167) = ( 0.0789474 0.5143498 0.9267212), wk = 0.0029674 k( 168) = ( 0.0921053 0.4910639 0.9267211), wk = 0.0029674 k( 169) = ( 0.1052632 0.4677780 0.9267211), wk = 0.0029674 k( 170) = ( 0.1184210 0.4444920 0.9267212), wk = 0.0029674 k( 171) = ( 0.1315790 0.4212061 0.9267211), wk = 0.0029674 k( 172) = ( 0.1447368 0.3979202 0.9267211), wk = 0.0029674 k( 173) = ( 0.1578947 0.3746342 0.9267211), wk = 0.0029674 k( 174) = ( 0.1710526 0.3513483 0.9267211), wk = 0.0029674 k( 175) = ( 0.1842105 0.3280624 0.9267211), wk = 0.0029674 k( 176) = ( 0.1973684 0.3047764 0.9267211), wk = 0.0029674 k( 177) = ( 0.2105263 0.2814905 0.9267211), wk = 0.0029674 k( 178) = ( 0.2236842 0.2582046 0.9267211), wk = 0.0029674 k( 179) = ( 0.2368421 0.2349186 0.9267211), wk = 0.0029674 k( 180) = ( 0.2500000 0.2116327 0.9267211), wk = 0.0029674 k( 181) = ( 0.2631579 0.1883468 0.9267211), wk = 0.0029674 k( 182) = ( 0.2763158 0.1650609 0.9267211), wk = 0.0029674 k( 183) = ( 0.2894737 0.1417749 0.9267211), wk = 0.0029674 k( 184) = ( 0.3026316 0.1184890 0.9267211), wk = 0.0029674 k( 185) = ( 0.3157895 0.0952031 0.9267211), wk = 0.0029674 k( 186) = ( 0.3289474 0.0719171 0.9267211), wk = 0.0029674 k( 187) = ( 0.3421053 0.0486312 0.9267211), wk = 0.0029674 k( 188) = ( 0.3552632 0.0253453 0.9267211), wk = 0.0029674 k( 189) = ( 0.3684211 0.0020594 0.9267211), wk = 0.0029674 k( 190) = ( 0.3815789 -0.0212266 0.9267211), wk = 0.0029674 k( 191) = ( 0.3947368 -0.0445125 0.9267211), wk = 0.0029674 k( 192) = ( 0.4078947 -0.0677984 0.9267211), wk = 0.0029674 k( 193) = ( 0.4210526 -0.0910844 0.9267211), wk = 0.0029674 k( 194) = ( 0.4342105 -0.1143703 0.9267211), wk = 0.0029674 k( 195) = ( 0.4473684 -0.1376562 0.9267211), wk = 0.0029674 k( 196) = ( 0.4605263 -0.1609422 0.9267211), wk = 0.0029674 k( 197) = ( 0.4736842 -0.1842281 0.9267211), wk = 0.0029674 k( 198) = ( 0.4868421 -0.2075140 0.9267211), wk = 0.0029674 k( 199) = ( 0.5000000 -0.2308000 0.9267211), wk = 0.0029674 k( 200) = ( 0.5000000 -0.2308000 0.9267211), wk = 0.0029674 k( 201) = ( 0.5000000 -0.2457935 0.9054773), wk = 0.0029674 k( 202) = ( 0.5000000 -0.2607871 0.8842334), wk = 0.0029674 k( 203) = ( 0.5000000 -0.2757807 0.8629896), wk = 0.0029674 k( 204) = ( 0.5000000 -0.2907743 0.8417457), wk = 0.0029674 k( 205) = ( 0.5000000 -0.3057679 0.8205019), wk = 0.0029674 k( 206) = ( 0.5000000 -0.3207614 0.7992580), wk = 0.0029674 k( 207) = ( 0.5000000 -0.3357550 0.7780142), wk = 0.0029674 k( 208) = ( 0.5000000 -0.3507486 0.7567703), wk = 0.0029674 k( 209) = ( 0.5000000 -0.3657422 0.7355265), wk = 0.0029674 k( 210) = ( 0.5000000 -0.3807358 0.7142826), wk = 0.0029674 k( 211) = ( 0.5000000 -0.3957293 0.6930388), wk = 0.0029674 k( 212) = ( 0.5000000 -0.4107229 0.6717949), wk = 0.0029674 k( 213) = ( 0.5000000 -0.4257165 0.6505511), wk = 0.0029674 k( 214) = ( 0.5000000 -0.4407101 0.6293072), wk = 0.0029674 k( 215) = ( 0.5000000 -0.4557037 0.6080634), wk = 0.0029674 k( 216) = ( 0.5000000 -0.4706972 0.5868195), wk = 0.0029674 k( 217) = ( 0.5000000 -0.4856908 0.5655757), wk = 0.0029674 k( 218) = ( 0.5000000 -0.5006844 0.5443318), wk = 0.0029674 k( 219) = ( 0.5000000 -0.5156780 0.5230880), wk = 0.0029674 k( 220) = ( 0.5000000 -0.5306716 0.5018441), wk = 0.0029674 k( 221) = ( 0.5000000 -0.5456651 0.4806003), wk = 0.0029674 k( 222) = ( 0.5000000 -0.5606587 0.4593564), wk = 0.0029674 k( 223) = ( 0.5000000 -0.5756523 0.4381126), wk = 0.0029674 k( 224) = ( 0.5000000 -0.5906459 0.4168687), wk = 0.0029674 k( 225) = ( 1.0000000 -0.3081170 0.2174642), wk = 0.0029674 k( 226) = ( 1.0000000 -0.2935097 0.2381607), wk = 0.0029674 k( 227) = ( 1.0000000 -0.2789025 0.2588573), wk = 0.0029674 k( 228) = ( 1.0000000 -0.2642952 0.2795538), wk = 0.0029674 k( 229) = ( 1.0000000 -0.2496879 0.3002503), wk = 0.0029674 k( 230) = ( 1.0000000 -0.2350806 0.3209469), wk = 0.0029674 k( 231) = ( 1.0000000 -0.2204733 0.3416434), wk = 0.0029674 k( 232) = ( 1.0000000 -0.2058660 0.3623399), wk = 0.0029674 k( 233) = ( 1.0000000 -0.1912587 0.3830365), wk = 0.0029674 k( 234) = ( 1.0000000 -0.1766514 0.4037330), wk = 0.0029674 k( 235) = ( 1.0000000 -0.1620441 0.4244295), wk = 0.0029674 k( 236) = ( 1.0000000 -0.1474368 0.4451260), wk = 0.0029674 k( 237) = ( 1.0000000 -0.1328296 0.4658226), wk = 0.0029674 k( 238) = ( 1.0000000 -0.1182223 0.4865191), wk = 0.0029674 k( 239) = ( 1.0000000 -0.1036150 0.5072156), wk = 0.0029674 k( 240) = ( 1.0000000 -0.0890077 0.5279122), wk = 0.0029674 k( 241) = ( 0.0000000 0.6540654 0.9267211), wk = 0.0029674 k( 242) = ( 0.0200000 0.6597371 0.9107688), wk = 0.0029674 k( 243) = ( 0.0400000 0.6654088 0.8948164), wk = 0.0029674 k( 244) = ( 0.0600000 0.6710805 0.8788641), wk = 0.0029674 k( 245) = ( 0.0800000 0.6767522 0.8629117), wk = 0.0029674 k( 246) = ( 0.1000000 0.6824239 0.8469593), wk = 0.0029674 k( 247) = ( 0.1200000 0.6880955 0.8310070), wk = 0.0029674 k( 248) = ( 0.1400000 0.6937672 0.8150546), wk = 0.0029674 k( 249) = ( 0.1600000 0.6994389 0.7991023), wk = 0.0029674 k( 250) = ( 0.1800000 0.7051106 0.7831499), wk = 0.0029674 k( 251) = ( 0.2000000 0.7107823 0.7671976), wk = 0.0029674 k( 252) = ( 0.2200000 0.7164540 0.7512452), wk = 0.0029674 k( 253) = ( 0.2400000 0.7221257 0.7352928), wk = 0.0029674 k( 254) = ( 0.2600000 0.7277974 0.7193405), wk = 0.0029674 k( 255) = ( 0.2800000 0.7334691 0.7033881), wk = 0.0029674 k( 256) = ( 0.3000000 0.7391408 0.6874357), wk = 0.0029674 k( 257) = ( 0.3200000 0.7448124 0.6714834), wk = 0.0029674 k( 258) = ( 0.3400000 0.7504841 0.6555310), wk = 0.0029674 k( 259) = ( 0.3600000 0.7561558 0.6395787), wk = 0.0029674 k( 260) = ( 0.3800000 0.7618275 0.6236263), wk = 0.0029674 k( 261) = ( 0.4000000 0.7674992 0.6076740), wk = 0.0029674 k( 262) = ( 0.4200000 0.7731709 0.5917216), wk = 0.0029674 k( 263) = ( 0.4400000 0.7788426 0.5757692), wk = 0.0029674 k( 264) = ( 0.4600000 0.7845143 0.5598169), wk = 0.0029674 k( 265) = ( 0.4800000 0.7901860 0.5438645), wk = 0.0029674 k( 266) = ( 0.5000000 0.7958577 0.5279122), wk = 0.0029674 k( 267) = ( 0.5000000 0.7958577 0.5279122), wk = 0.0029674 k( 268) = ( 0.5000000 0.7807598 0.5065205), wk = 0.0029674 k( 269) = ( 0.5000000 0.7656619 0.4851288), wk = 0.0029674 k( 270) = ( 0.5000000 0.7505640 0.4637372), wk = 0.0029674 k( 271) = ( 0.5000000 0.7354660 0.4423455), wk = 0.0029674 k( 272) = ( 0.5000000 0.7203681 0.4209538), wk = 0.0029674 k( 273) = ( 0.5000000 0.7052702 0.3995622), wk = 0.0029674 k( 274) = ( 0.5000000 0.6901723 0.3781705), wk = 0.0029674 k( 275) = ( 0.5000000 0.6750744 0.3567788), wk = 0.0029674 k( 276) = ( 0.5000000 0.6599765 0.3353872), wk = 0.0029674 k( 277) = ( 0.5000000 0.6448786 0.3139955), wk = 0.0029674 k( 278) = ( 0.5000000 0.6297807 0.2926038), wk = 0.0029674 k( 279) = ( 0.5000000 0.6146828 0.2712122), wk = 0.0029674 k( 280) = ( 0.5000000 0.5995849 0.2498205), wk = 0.0029674 k( 281) = ( 0.5000000 0.5844870 0.2284289), wk = 0.0029674 k( 282) = ( 0.5000000 0.5693891 0.2070372), wk = 0.0029674 k( 283) = ( 0.5000000 0.5542912 0.1856455), wk = 0.0029674 k( 284) = ( 0.5000000 0.5391933 0.1642538), wk = 0.0029674 k( 285) = ( 0.5000000 0.5240954 0.1428622), wk = 0.0029674 k( 286) = ( 0.5000000 0.5089975 0.1214705), wk = 0.0029674 k( 287) = ( 0.5000000 0.4938995 0.1000788), wk = 0.0029674 k( 288) = ( 0.5000000 0.4788016 0.0786872), wk = 0.0029674 k( 289) = ( 0.5000000 0.4637037 0.0572955), wk = 0.0029674 k( 290) = ( 0.5000000 0.4486058 0.0359038), wk = 0.0029674 k( 291) = ( 0.5000000 0.4335079 0.0145122), wk = 0.0029674 k( 292) = ( 0.5000000 0.4184100 -0.0068795), wk = 0.0029674 k( 293) = ( 0.5000000 0.4033121 -0.0282712), wk = 0.0029674 k( 294) = ( 0.5000000 0.3882142 -0.0496628), wk = 0.0029674 k( 295) = ( 0.5000000 0.3731163 -0.0710545), wk = 0.0029674 k( 296) = ( 0.5000000 0.3580184 -0.0924461), wk = 0.0029674 k( 297) = ( 0.5000000 0.3429205 -0.1138378), wk = 0.0029674 k( 298) = ( 0.5000000 0.3278226 -0.1352295), wk = 0.0029674 k( 299) = ( 0.5000000 0.3127247 -0.1566212), wk = 0.0029674 k( 300) = ( 0.5000000 0.2976268 -0.1780128), wk = 0.0029674 k( 301) = ( 0.5000000 0.2825289 -0.1994045), wk = 0.0029674 k( 302) = ( 0.5000000 0.2825289 0.7273167), wk = 0.0029674 k( 303) = ( 0.4857143 0.2744566 0.7065362), wk = 0.0029674 k( 304) = ( 0.4714286 0.2663844 0.6857557), wk = 0.0029674 k( 305) = ( 0.4571429 0.2583121 0.6649752), wk = 0.0029674 k( 306) = ( 0.4428571 0.2502398 0.6441947), wk = 0.0029674 k( 307) = ( 0.4285714 0.2421676 0.6234143), wk = 0.0029674 k( 308) = ( 0.4142857 0.2340953 0.6026338), wk = 0.0029674 k( 309) = ( 0.4000000 0.2260231 0.5818533), wk = 0.0029674 k( 310) = ( 0.3857143 0.2179508 0.5610729), wk = 0.0029674 k( 311) = ( 0.3714286 0.2098786 0.5402924), wk = 0.0029674 k( 312) = ( 0.3571429 0.2018063 0.5195119), wk = 0.0029674 k( 313) = ( 0.3428571 0.1937341 0.4987314), wk = 0.0029674 k( 314) = ( 0.3285714 0.1856618 0.4779509), wk = 0.0029674 k( 315) = ( 0.3142857 0.1775896 0.4571705), wk = 0.0029674 k( 316) = ( 0.3000000 0.1695173 0.4363900), wk = 0.0029674 k( 317) = ( 0.2857143 0.1614451 0.4156095), wk = 0.0029674 k( 318) = ( 0.2714286 0.1533728 0.3948290), wk = 0.0029674 k( 319) = ( 0.2571429 0.1453006 0.3740486), wk = 0.0029674 k( 320) = ( 0.2428571 0.1372283 0.3532681), wk = 0.0029674 k( 321) = ( 0.2285714 0.1291561 0.3324876), wk = 0.0029674 k( 322) = ( 0.2142857 0.1210838 0.3117071), wk = 0.0029674 k( 323) = ( 0.2000000 0.1130115 0.2909267), wk = 0.0029674 k( 324) = ( 0.1857143 0.1049393 0.2701462), wk = 0.0029674 k( 325) = ( 0.1714286 0.0968670 0.2493657), wk = 0.0029674 k( 326) = ( 0.1571429 0.0887948 0.2285852), wk = 0.0029674 k( 327) = ( 0.1428571 0.0807225 0.2078048), wk = 0.0029674 k( 328) = ( 0.1285714 0.0726503 0.1870243), wk = 0.0029674 k( 329) = ( 0.1142857 0.0645780 0.1662438), wk = 0.0029674 k( 330) = ( 0.1000000 0.0565058 0.1454633), wk = 0.0029674 k( 331) = ( 0.0857143 0.0484335 0.1246829), wk = 0.0029674 k( 332) = ( 0.0714286 0.0403613 0.1039024), wk = 0.0029674 k( 333) = ( 0.0571429 0.0322890 0.0831219), wk = 0.0029674 k( 334) = ( 0.0428571 0.0242168 0.0623414), wk = 0.0029674 k( 335) = ( 0.0285714 0.0161445 0.0415610), wk = 0.0029674 k( 336) = ( 0.0142857 0.0080723 0.0207805), wk = 0.0029674 k( 337) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 k( 2) = ( 0.0151515 -0.0000000 0.0151515), wk = 0.0029674 k( 3) = ( 0.0303030 -0.0000000 0.0303030), wk = 0.0029674 k( 4) = ( 0.0454546 -0.0000000 0.0454546), wk = 0.0029674 k( 5) = ( 0.0606061 -0.0000000 0.0606061), wk = 0.0029674 k( 6) = ( 0.0757576 -0.0000000 0.0757576), wk = 0.0029674 k( 7) = ( 0.0909091 -0.0000000 0.0909091), wk = 0.0029674 k( 8) = ( 0.1060606 -0.0000000 0.1060606), wk = 0.0029674 k( 9) = ( 0.1212121 -0.0000000 0.1212121), wk = 0.0029674 k( 10) = ( 0.1363636 -0.0000000 0.1363636), wk = 0.0029674 k( 11) = ( 0.1515151 -0.0000000 0.1515151), wk = 0.0029674 k( 12) = ( 0.1666667 -0.0000000 0.1666667), wk = 0.0029674 k( 13) = ( 0.1818182 -0.0000000 0.1818182), wk = 0.0029674 k( 14) = ( 0.1969697 -0.0000000 0.1969697), wk = 0.0029674 k( 15) = ( 0.2121212 -0.0000000 0.2121212), wk = 0.0029674 k( 16) = ( 0.2272727 -0.0000000 0.2272727), wk = 0.0029674 k( 17) = ( 0.2424242 -0.0000000 0.2424242), wk = 0.0029674 k( 18) = ( 0.2575758 -0.0000000 0.2575758), wk = 0.0029674 k( 19) = ( 0.2727273 -0.0000000 0.2727273), wk = 0.0029674 k( 20) = ( 0.2878788 -0.0000000 0.2878788), wk = 0.0029674 k( 21) = ( 0.3030303 -0.0000000 0.3030303), wk = 0.0029674 k( 22) = ( 0.3181818 -0.0000000 0.3181818), wk = 0.0029674 k( 23) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0029674 k( 24) = ( 0.3484849 -0.0000000 0.3484849), wk = 0.0029674 k( 25) = ( 0.3636364 -0.0000000 0.3636364), wk = 0.0029674 k( 26) = ( 0.3787879 -0.0000000 0.3787879), wk = 0.0029674 k( 27) = ( 0.3939394 -0.0000000 0.3939394), wk = 0.0029674 k( 28) = ( 0.4090909 -0.0000000 0.4090909), wk = 0.0029674 k( 29) = ( 0.4242424 -0.0000000 0.4242424), wk = 0.0029674 k( 30) = ( 0.4393939 -0.0000000 0.4393939), wk = 0.0029674 k( 31) = ( 0.4545455 -0.0000000 0.4545455), wk = 0.0029674 k( 32) = ( 0.4696970 -0.0000000 0.4696970), wk = 0.0029674 k( 33) = ( 0.4848485 -0.0000000 0.4848485), wk = 0.0029674 k( 34) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0029674 k( 35) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0029674 k( 36) = ( 0.5217391 0.0217391 0.5000000), wk = 0.0029674 k( 37) = ( 0.5434783 0.0434783 0.5000000), wk = 0.0029674 k( 38) = ( 0.5652174 0.0652174 0.5000000), wk = 0.0029674 k( 39) = ( 0.5869565 0.0869565 0.5000000), wk = 0.0029674 k( 40) = ( 0.6086957 0.1086956 0.5000000), wk = 0.0029674 k( 41) = ( 0.6304348 0.1304348 0.5000000), wk = 0.0029674 k( 42) = ( 0.6521739 0.1521739 0.5000000), wk = 0.0029674 k( 43) = ( 0.6739130 0.1739130 0.5000000), wk = 0.0029674 k( 44) = ( 0.6956522 0.1956522 0.5000000), wk = 0.0029674 k( 45) = ( 0.7173913 0.2173913 0.5000000), wk = 0.0029674 k( 46) = ( 0.7391304 0.2391304 0.5000000), wk = 0.0029674 k( 47) = ( 0.7608696 0.2608696 0.5000000), wk = 0.0029674 k( 48) = ( 0.7826087 0.2826087 0.5000000), wk = 0.0029674 k( 49) = ( 0.8043478 0.3043478 0.5000000), wk = 0.0029674 k( 50) = ( 0.8260870 0.3260870 0.5000000), wk = 0.0029674 k( 51) = ( 0.8478261 0.3478261 0.5000000), wk = 0.0029674 k( 52) = ( 0.8695652 0.3695652 0.5000000), wk = 0.0029674 k( 53) = ( 0.8913043 0.3913043 0.5000000), wk = 0.0029674 k( 54) = ( 0.9130435 0.4130435 0.5000000), wk = 0.0029674 k( 55) = ( 0.9347826 0.4347826 0.5000000), wk = 0.0029674 k( 56) = ( 0.9565217 0.4565217 0.5000000), wk = 0.0029674 k( 57) = ( 0.9782609 0.4782609 0.5000000), wk = 0.0029674 k( 58) = ( 1.0000000 0.5000000 0.5000000), wk = 0.0029674 k( 59) = ( 1.0000000 0.5000000 0.5000000), wk = 0.0029674 k( 60) = ( 0.9848485 0.5000000 0.4848485), wk = 0.0029674 k( 61) = ( 0.9696970 0.5000000 0.4696970), wk = 0.0029674 k( 62) = ( 0.9545455 0.5000000 0.4545455), wk = 0.0029674 k( 63) = ( 0.9393939 0.5000000 0.4393939), wk = 0.0029674 k( 64) = ( 0.9242424 0.5000000 0.4242424), wk = 0.0029674 k( 65) = ( 0.9090909 0.5000000 0.4090909), wk = 0.0029674 k( 66) = ( 0.8939394 0.5000000 0.3939394), wk = 0.0029674 k( 67) = ( 0.8787879 0.5000000 0.3787879), wk = 0.0029674 k( 68) = ( 0.8636364 0.5000000 0.3636364), wk = 0.0029674 k( 69) = ( 0.8484848 0.5000000 0.3484849), wk = 0.0029674 k( 70) = ( 0.8333333 0.5000000 0.3333333), wk = 0.0029674 k( 71) = ( 0.8181818 0.5000000 0.3181818), wk = 0.0029674 k( 72) = ( 0.8030303 0.5000000 0.3030303), wk = 0.0029674 k( 73) = ( 0.7878788 0.5000000 0.2878788), wk = 0.0029674 k( 74) = ( 0.7727273 0.5000000 0.2727273), wk = 0.0029674 k( 75) = ( 0.7575758 0.5000000 0.2575758), wk = 0.0029674 k( 76) = ( 0.7424242 0.5000000 0.2424242), wk = 0.0029674 k( 77) = ( 0.7272727 0.5000000 0.2272727), wk = 0.0029674 k( 78) = ( 0.7121212 0.5000000 0.2121212), wk = 0.0029674 k( 79) = ( 0.6969697 0.5000000 0.1969697), wk = 0.0029674 k( 80) = ( 0.6818182 0.5000000 0.1818182), wk = 0.0029674 k( 81) = ( 0.6666667 0.5000000 0.1666667), wk = 0.0029674 k( 82) = ( 0.6515152 0.5000000 0.1515152), wk = 0.0029674 k( 83) = ( 0.6363636 0.5000000 0.1363636), wk = 0.0029674 k( 84) = ( 0.6212121 0.5000000 0.1212121), wk = 0.0029674 k( 85) = ( 0.6060606 0.5000000 0.1060606), wk = 0.0029674 k( 86) = ( 0.5909091 0.5000000 0.0909091), wk = 0.0029674 k( 87) = ( 0.5757576 0.5000000 0.0757576), wk = 0.0029674 k( 88) = ( 0.5606061 0.5000000 0.0606061), wk = 0.0029674 k( 89) = ( 0.5454545 0.5000000 0.0454546), wk = 0.0029674 k( 90) = ( 0.5303030 0.5000000 0.0303030), wk = 0.0029674 k( 91) = ( 0.5151515 0.5000000 0.0151515), wk = 0.0029674 k( 92) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0029674 k( 93) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0029674 k( 94) = ( 0.4782609 0.4782609 0.0000000), wk = 0.0029674 k( 95) = ( 0.4565217 0.4565217 -0.0000000), wk = 0.0029674 k( 96) = ( 0.4347826 0.4347826 -0.0000000), wk = 0.0029674 k( 97) = ( 0.4130435 0.4130435 -0.0000000), wk = 0.0029674 k( 98) = ( 0.3913044 0.3913043 -0.0000000), wk = 0.0029674 k( 99) = ( 0.3695652 0.3695652 -0.0000000), wk = 0.0029674 k( 100) = ( 0.3478261 0.3478261 -0.0000000), wk = 0.0029674 k( 101) = ( 0.3260870 0.3260870 -0.0000000), wk = 0.0029674 k( 102) = ( 0.3043478 0.3043478 0.0000000), wk = 0.0029674 k( 103) = ( 0.2826087 0.2826087 0.0000000), wk = 0.0029674 k( 104) = ( 0.2608696 0.2608696 -0.0000000), wk = 0.0029674 k( 105) = ( 0.2391304 0.2391304 -0.0000000), wk = 0.0029674 k( 106) = ( 0.2173913 0.2173913 0.0000000), wk = 0.0029674 k( 107) = ( 0.1956522 0.1956522 0.0000000), wk = 0.0029674 k( 108) = ( 0.1739130 0.1739130 -0.0000000), wk = 0.0029674 k( 109) = ( 0.1521739 0.1521739 -0.0000000), wk = 0.0029674 k( 110) = ( 0.1304348 0.1304348 -0.0000000), wk = 0.0029674 k( 111) = ( 0.1086957 0.1086957 0.0000000), wk = 0.0029674 k( 112) = ( 0.0869565 0.0869565 -0.0000000), wk = 0.0029674 k( 113) = ( 0.0652174 0.0652174 -0.0000000), wk = 0.0029674 k( 114) = ( 0.0434783 0.0434783 -0.0000000), wk = 0.0029674 k( 115) = ( 0.0217391 0.0217391 -0.0000000), wk = 0.0029674 k( 116) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 k( 117) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 k( 118) = ( 0.0000000 0.0087101 0.0087101), wk = 0.0029674 k( 119) = ( 0.0000000 0.0174201 0.0174201), wk = 0.0029674 k( 120) = ( 0.0000000 0.0261302 0.0261302), wk = 0.0029674 k( 121) = ( 0.0000000 0.0348403 0.0348403), wk = 0.0029674 k( 122) = ( 0.0000000 0.0435503 0.0435503), wk = 0.0029674 k( 123) = ( 0.0000000 0.0522604 0.0522604), wk = 0.0029674 k( 124) = ( 0.0000000 0.0609705 0.0609705), wk = 0.0029674 k( 125) = ( 0.0000000 0.0696805 0.0696806), wk = 0.0029674 k( 126) = ( 0.0000000 0.0783906 0.0783906), wk = 0.0029674 k( 127) = ( 0.0000000 0.0871007 0.0871007), wk = 0.0029674 k( 128) = ( 0.0000000 0.0958108 0.0958108), wk = 0.0029674 k( 129) = ( 0.0000000 0.1045208 0.1045208), wk = 0.0029674 k( 130) = ( 0.0000000 0.1132309 0.1132309), wk = 0.0029674 k( 131) = ( 0.0000000 0.1219410 0.1219410), wk = 0.0029674 k( 132) = ( 0.0000000 0.1306510 0.1306510), wk = 0.0029674 k( 133) = ( 0.0000000 0.1393611 0.1393611), wk = 0.0029674 k( 134) = ( 0.0000000 0.1480712 0.1480712), wk = 0.0029674 k( 135) = ( 0.0000000 0.1567812 0.1567812), wk = 0.0029674 k( 136) = ( 0.0000000 0.1654913 0.1654913), wk = 0.0029674 k( 137) = ( 0.0000000 0.1742014 0.1742014), wk = 0.0029674 k( 138) = ( 0.0000000 0.1829114 0.1829114), wk = 0.0029674 k( 139) = ( 0.0000000 0.1916215 0.1916215), wk = 0.0029674 k( 140) = ( 0.0000000 0.2003316 0.2003316), wk = 0.0029674 k( 141) = ( 0.0000000 0.2090416 0.2090416), wk = 0.0029674 k( 142) = ( 0.0000000 0.2177517 0.2177517), wk = 0.0029674 k( 143) = ( 0.0000000 0.2264618 0.2264618), wk = 0.0029674 k( 144) = ( 0.0000000 0.2351718 0.2351718), wk = 0.0029674 k( 145) = ( 0.0000000 0.2438819 0.2438819), wk = 0.0029674 k( 146) = ( 0.0000000 0.2525920 0.2525920), wk = 0.0029674 k( 147) = ( 0.0000000 0.2613021 0.2613021), wk = 0.0029674 k( 148) = ( 0.0000000 0.2700121 0.2700121), wk = 0.0029674 k( 149) = ( 0.0000000 0.2787222 0.2787222), wk = 0.0029674 k( 150) = ( 0.0000000 0.2874323 0.2874323), wk = 0.0029674 k( 151) = ( 0.0000000 0.2961423 0.2961423), wk = 0.0029674 k( 152) = ( 0.0000000 0.3048524 0.3048524), wk = 0.0029674 k( 153) = ( 0.0000000 0.3135625 0.3135625), wk = 0.0029674 k( 154) = ( 0.0000000 0.3222725 0.3222725), wk = 0.0029674 k( 155) = ( 0.0000000 0.3309826 0.3309826), wk = 0.0029674 k( 156) = ( 0.0000000 0.3396927 0.3396927), wk = 0.0029674 k( 157) = ( 0.0000000 0.3484027 0.3484027), wk = 0.0029674 k( 158) = ( 0.0000000 0.3571128 0.3571128), wk = 0.0029674 k( 159) = ( 0.0000000 0.3658229 0.3658229), wk = 0.0029674 k( 160) = ( 0.0000000 0.3745329 0.3745329), wk = 0.0029674 k( 161) = ( 0.0000000 0.3745329 0.3745329), wk = 0.0029674 k( 162) = ( 0.0131579 0.3700993 0.3832572), wk = 0.0029674 k( 163) = ( 0.0263158 0.3656657 0.3919815), wk = 0.0029674 k( 164) = ( 0.0394737 0.3612321 0.4007058), wk = 0.0029674 k( 165) = ( 0.0526316 0.3567985 0.4094301), wk = 0.0029674 k( 166) = ( 0.0657895 0.3523649 0.4181544), wk = 0.0029674 k( 167) = ( 0.0789474 0.3479313 0.4268787), wk = 0.0029674 k( 168) = ( 0.0921053 0.3434977 0.4356030), wk = 0.0029674 k( 169) = ( 0.1052632 0.3390641 0.4443273), wk = 0.0029674 k( 170) = ( 0.1184210 0.3346305 0.4530516), wk = 0.0029674 k( 171) = ( 0.1315790 0.3301969 0.4617759), wk = 0.0029674 k( 172) = ( 0.1447368 0.3257633 0.4705002), wk = 0.0029674 k( 173) = ( 0.1578947 0.3213297 0.4792245), wk = 0.0029674 k( 174) = ( 0.1710526 0.3168961 0.4879488), wk = 0.0029674 k( 175) = ( 0.1842105 0.3124625 0.4966730), wk = 0.0029674 k( 176) = ( 0.1973684 0.3080289 0.5053973), wk = 0.0029674 k( 177) = ( 0.2105263 0.3035953 0.5141216), wk = 0.0029674 k( 178) = ( 0.2236842 0.2991617 0.5228459), wk = 0.0029674 k( 179) = ( 0.2368421 0.2947281 0.5315702), wk = 0.0029674 k( 180) = ( 0.2500000 0.2902945 0.5402945), wk = 0.0029674 k( 181) = ( 0.2631579 0.2858609 0.5490188), wk = 0.0029674 k( 182) = ( 0.2763158 0.2814273 0.5577431), wk = 0.0029674 k( 183) = ( 0.2894737 0.2769937 0.5664674), wk = 0.0029674 k( 184) = ( 0.3026316 0.2725601 0.5751917), wk = 0.0029674 k( 185) = ( 0.3157895 0.2681265 0.5839160), wk = 0.0029674 k( 186) = ( 0.3289474 0.2636929 0.5926403), wk = 0.0029674 k( 187) = ( 0.3421053 0.2592593 0.6013646), wk = 0.0029674 k( 188) = ( 0.3552632 0.2548257 0.6100889), wk = 0.0029674 k( 189) = ( 0.3684211 0.2503921 0.6188132), wk = 0.0029674 k( 190) = ( 0.3815789 0.2459585 0.6275374), wk = 0.0029674 k( 191) = ( 0.3947368 0.2415249 0.6362617), wk = 0.0029674 k( 192) = ( 0.4078947 0.2370913 0.6449860), wk = 0.0029674 k( 193) = ( 0.4210526 0.2326577 0.6537103), wk = 0.0029674 k( 194) = ( 0.4342105 0.2282241 0.6624346), wk = 0.0029674 k( 195) = ( 0.4473684 0.2237905 0.6711589), wk = 0.0029674 k( 196) = ( 0.4605263 0.2193569 0.6798832), wk = 0.0029674 k( 197) = ( 0.4736842 0.2149233 0.6886075), wk = 0.0029674 k( 198) = ( 0.4868421 0.2104897 0.6973318), wk = 0.0029674 k( 199) = ( 0.5000000 0.2060561 0.7060561), wk = 0.0029674 k( 200) = ( 0.5000000 0.2060561 0.7060561), wk = 0.0029674 k( 201) = ( 0.5000000 0.1974704 0.6974704), wk = 0.0029674 k( 202) = ( 0.5000000 0.1888847 0.6888847), wk = 0.0029674 k( 203) = ( 0.5000000 0.1802991 0.6802991), wk = 0.0029674 k( 204) = ( 0.5000000 0.1717134 0.6717134), wk = 0.0029674 k( 205) = ( 0.5000000 0.1631277 0.6631277), wk = 0.0029674 k( 206) = ( 0.5000000 0.1545421 0.6545421), wk = 0.0029674 k( 207) = ( 0.5000000 0.1459564 0.6459564), wk = 0.0029674 k( 208) = ( 0.5000000 0.1373707 0.6373707), wk = 0.0029674 k( 209) = ( 0.5000000 0.1287850 0.6287850), wk = 0.0029674 k( 210) = ( 0.5000000 0.1201994 0.6201994), wk = 0.0029674 k( 211) = ( 0.5000000 0.1116137 0.6116137), wk = 0.0029674 k( 212) = ( 0.5000000 0.1030280 0.6030280), wk = 0.0029674 k( 213) = ( 0.5000000 0.0944424 0.5944424), wk = 0.0029674 k( 214) = ( 0.5000000 0.0858567 0.5858567), wk = 0.0029674 k( 215) = ( 0.5000000 0.0772710 0.5772710), wk = 0.0029674 k( 216) = ( 0.5000000 0.0686854 0.5686854), wk = 0.0029674 k( 217) = ( 0.5000000 0.0600997 0.5600997), wk = 0.0029674 k( 218) = ( 0.5000000 0.0515140 0.5515140), wk = 0.0029674 k( 219) = ( 0.5000000 0.0429283 0.5429284), wk = 0.0029674 k( 220) = ( 0.5000000 0.0343427 0.5343427), wk = 0.0029674 k( 221) = ( 0.5000000 0.0257570 0.5257570), wk = 0.0029674 k( 222) = ( 0.5000000 0.0171713 0.5171713), wk = 0.0029674 k( 223) = ( 0.5000000 0.0085857 0.5085857), wk = 0.0029674 k( 224) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0029674 k( 225) = ( 1.0000000 0.5000000 0.5000000), wk = 0.0029674 k( 226) = ( 1.0000000 0.5083645 0.5083645), wk = 0.0029674 k( 227) = ( 1.0000000 0.5167289 0.5167289), wk = 0.0029674 k( 228) = ( 1.0000000 0.5250934 0.5250934), wk = 0.0029674 k( 229) = ( 1.0000000 0.5334579 0.5334579), wk = 0.0029674 k( 230) = ( 1.0000000 0.5418224 0.5418224), wk = 0.0029674 k( 231) = ( 1.0000000 0.5501868 0.5501868), wk = 0.0029674 k( 232) = ( 1.0000000 0.5585513 0.5585513), wk = 0.0029674 k( 233) = ( 1.0000000 0.5669158 0.5669158), wk = 0.0029674 k( 234) = ( 1.0000000 0.5752802 0.5752802), wk = 0.0029674 k( 235) = ( 1.0000000 0.5836447 0.5836447), wk = 0.0029674 k( 236) = ( 1.0000000 0.5920092 0.5920092), wk = 0.0029674 k( 237) = ( 1.0000000 0.6003736 0.6003736), wk = 0.0029674 k( 238) = ( 1.0000000 0.6087381 0.6087381), wk = 0.0029674 k( 239) = ( 1.0000000 0.6171026 0.6171026), wk = 0.0029674 k( 240) = ( 1.0000000 0.6254671 0.6254671), wk = 0.0029674 k( 241) = ( 0.0000000 0.3745329 0.3745329), wk = 0.0029674 k( 242) = ( 0.0200000 0.3913094 0.3713094), wk = 0.0029674 k( 243) = ( 0.0400000 0.4080858 0.3680858), wk = 0.0029674 k( 244) = ( 0.0600000 0.4248622 0.3648622), wk = 0.0029674 k( 245) = ( 0.0800000 0.4416387 0.3616387), wk = 0.0029674 k( 246) = ( 0.1000000 0.4584151 0.3584151), wk = 0.0029674 k( 247) = ( 0.1200000 0.4751916 0.3551916), wk = 0.0029674 k( 248) = ( 0.1400000 0.4919680 0.3519680), wk = 0.0029674 k( 249) = ( 0.1600000 0.5087445 0.3487444), wk = 0.0029674 k( 250) = ( 0.1800000 0.5255209 0.3455209), wk = 0.0029674 k( 251) = ( 0.2000000 0.5422973 0.3422973), wk = 0.0029674 k( 252) = ( 0.2200000 0.5590738 0.3390738), wk = 0.0029674 k( 253) = ( 0.2400000 0.5758502 0.3358502), wk = 0.0029674 k( 254) = ( 0.2600000 0.5926267 0.3326267), wk = 0.0029674 k( 255) = ( 0.2800000 0.6094031 0.3294031), wk = 0.0029674 k( 256) = ( 0.3000000 0.6261795 0.3261795), wk = 0.0029674 k( 257) = ( 0.3200000 0.6429560 0.3229560), wk = 0.0029674 k( 258) = ( 0.3400000 0.6597324 0.3197324), wk = 0.0029674 k( 259) = ( 0.3600000 0.6765088 0.3165088), wk = 0.0029674 k( 260) = ( 0.3800000 0.6932853 0.3132853), wk = 0.0029674 k( 261) = ( 0.4000000 0.7100617 0.3100617), wk = 0.0029674 k( 262) = ( 0.4200000 0.7268382 0.3068382), wk = 0.0029674 k( 263) = ( 0.4400000 0.7436146 0.3036146), wk = 0.0029674 k( 264) = ( 0.4600000 0.7603910 0.3003910), wk = 0.0029674 k( 265) = ( 0.4800000 0.7771675 0.2971675), wk = 0.0029674 k( 266) = ( 0.5000000 0.7939439 0.2939439), wk = 0.0029674 k( 267) = ( 0.5000000 0.7939439 0.2939439), wk = 0.0029674 k( 268) = ( 0.5000000 0.7852985 0.2852985), wk = 0.0029674 k( 269) = ( 0.5000000 0.7766531 0.2766531), wk = 0.0029674 k( 270) = ( 0.5000000 0.7680077 0.2680077), wk = 0.0029674 k( 271) = ( 0.5000000 0.7593623 0.2593623), wk = 0.0029674 k( 272) = ( 0.5000000 0.7507169 0.2507169), wk = 0.0029674 k( 273) = ( 0.5000000 0.7420715 0.2420715), wk = 0.0029674 k( 274) = ( 0.5000000 0.7334261 0.2334261), wk = 0.0029674 k( 275) = ( 0.5000000 0.7247806 0.2247806), wk = 0.0029674 k( 276) = ( 0.5000000 0.7161352 0.2161352), wk = 0.0029674 k( 277) = ( 0.5000000 0.7074898 0.2074898), wk = 0.0029674 k( 278) = ( 0.5000000 0.6988444 0.1988444), wk = 0.0029674 k( 279) = ( 0.5000000 0.6901990 0.1901990), wk = 0.0029674 k( 280) = ( 0.5000000 0.6815536 0.1815536), wk = 0.0029674 k( 281) = ( 0.5000000 0.6729082 0.1729082), wk = 0.0029674 k( 282) = ( 0.5000000 0.6642628 0.1642628), wk = 0.0029674 k( 283) = ( 0.5000000 0.6556174 0.1556174), wk = 0.0029674 k( 284) = ( 0.5000000 0.6469720 0.1469720), wk = 0.0029674 k( 285) = ( 0.5000000 0.6383266 0.1383265), wk = 0.0029674 k( 286) = ( 0.5000000 0.6296811 0.1296811), wk = 0.0029674 k( 287) = ( 0.5000000 0.6210357 0.1210357), wk = 0.0029674 k( 288) = ( 0.5000000 0.6123903 0.1123903), wk = 0.0029674 k( 289) = ( 0.5000000 0.6037449 0.1037449), wk = 0.0029674 k( 290) = ( 0.5000000 0.5950995 0.0950995), wk = 0.0029674 k( 291) = ( 0.5000000 0.5864541 0.0864541), wk = 0.0029674 k( 292) = ( 0.5000000 0.5778087 0.0778087), wk = 0.0029674 k( 293) = ( 0.5000000 0.5691633 0.0691633), wk = 0.0029674 k( 294) = ( 0.5000000 0.5605179 0.0605179), wk = 0.0029674 k( 295) = ( 0.5000000 0.5518725 0.0518725), wk = 0.0029674 k( 296) = ( 0.5000000 0.5432271 0.0432271), wk = 0.0029674 k( 297) = ( 0.5000000 0.5345816 0.0345816), wk = 0.0029674 k( 298) = ( 0.5000000 0.5259362 0.0259362), wk = 0.0029674 k( 299) = ( 0.5000000 0.5172908 0.0172908), wk = 0.0029674 k( 300) = ( 0.5000000 0.5086454 0.0086454), wk = 0.0029674 k( 301) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0029674 k( 302) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029674 k( 303) = ( 0.4857143 0.4857143 0.4857143), wk = 0.0029674 k( 304) = ( 0.4714286 0.4714286 0.4714286), wk = 0.0029674 k( 305) = ( 0.4571429 0.4571429 0.4571429), wk = 0.0029674 k( 306) = ( 0.4428571 0.4428571 0.4428571), wk = 0.0029674 k( 307) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0029674 k( 308) = ( 0.4142857 0.4142857 0.4142857), wk = 0.0029674 k( 309) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0029674 k( 310) = ( 0.3857143 0.3857143 0.3857143), wk = 0.0029674 k( 311) = ( 0.3714286 0.3714286 0.3714286), wk = 0.0029674 k( 312) = ( 0.3571429 0.3571429 0.3571429), wk = 0.0029674 k( 313) = ( 0.3428571 0.3428571 0.3428571), wk = 0.0029674 k( 314) = ( 0.3285714 0.3285714 0.3285714), wk = 0.0029674 k( 315) = ( 0.3142857 0.3142857 0.3142857), wk = 0.0029674 k( 316) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0029674 k( 317) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0029674 k( 318) = ( 0.2714286 0.2714286 0.2714286), wk = 0.0029674 k( 319) = ( 0.2571429 0.2571429 0.2571429), wk = 0.0029674 k( 320) = ( 0.2428571 0.2428571 0.2428571), wk = 0.0029674 k( 321) = ( 0.2285714 0.2285714 0.2285714), wk = 0.0029674 k( 322) = ( 0.2142857 0.2142857 0.2142857), wk = 0.0029674 k( 323) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0029674 k( 324) = ( 0.1857143 0.1857143 0.1857143), wk = 0.0029674 k( 325) = ( 0.1714286 0.1714286 0.1714286), wk = 0.0029674 k( 326) = ( 0.1571429 0.1571429 0.1571429), wk = 0.0029674 k( 327) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0029674 k( 328) = ( 0.1285714 0.1285714 0.1285714), wk = 0.0029674 k( 329) = ( 0.1142857 0.1142857 0.1142857), wk = 0.0029674 k( 330) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0029674 k( 331) = ( 0.0857143 0.0857143 0.0857143), wk = 0.0029674 k( 332) = ( 0.0714286 0.0714286 0.0714286), wk = 0.0029674 k( 333) = ( 0.0571429 0.0571429 0.0571429), wk = 0.0029674 k( 334) = ( 0.0428571 0.0428571 0.0428571), wk = 0.0029674 k( 335) = ( 0.0285714 0.0285714 0.0285714), wk = 0.0029674 k( 336) = ( 0.0142857 0.0142857 0.0142857), wk = 0.0029674 k( 337) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 Dense grid: 59785 G-vectors FFT dimensions: ( 72, 64, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.27 Mb ( 422, 42) NL pseudopotentials 0.86 Mb ( 211, 268) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.01 Mb ( 1661) G-vector shells 0.01 Mb ( 1522) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.08 Mb ( 422, 168) Each subspace H/S matrix 0.03 Mb ( 42, 42) Each matrix 0.34 Mb ( 268, 2, 42) The potential is recalculated from file : ./Zr2Al3.save/charge-density.dat Starting wfc are 120 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.2 secs Computing kpt #: 2 total cpu time spent up to now is 4.6 secs Computing kpt #: 3 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 6.8 secs Computing kpt #: 4 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 9.0 secs Computing kpt #: 5 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 11.3 secs Computing kpt #: 6 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 13.5 secs Computing kpt #: 7 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 15.6 secs Computing kpt #: 8 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 18.0 secs Computing kpt #: 9 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 20.2 secs Computing kpt #: 10 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 22.4 secs Computing kpt #: 11 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 24.6 secs Computing kpt #: 12 total cpu time spent up to now is 26.2 secs Computing kpt #: 13 total cpu time spent up to now is 27.6 secs Computing kpt #: 14 total cpu time spent up to now is 28.8 secs Computing kpt #: 15 total cpu time spent up to now is 30.0 secs Computing kpt #: 16 total cpu time spent up to now is 31.1 secs Computing kpt #: 17 total cpu time spent up to now is 32.2 secs Computing kpt #: 18 total cpu time spent up to now is 33.3 secs Computing kpt #: 19 total cpu time spent up to now is 34.3 secs Computing kpt #: 20 total cpu time spent up to now is 35.4 secs Computing kpt #: 21 total cpu time spent up to now is 36.4 secs Computing kpt #: 22 total cpu time spent up to now is 37.5 secs Computing kpt #: 23 total cpu time spent up to now is 38.5 secs Computing kpt #: 24 total cpu time spent up to now is 39.5 secs Computing kpt #: 25 total cpu time spent up to now is 40.5 secs Computing kpt #: 26 total cpu time spent up to now is 41.4 secs Computing kpt #: 27 total cpu time spent up to now is 42.5 secs Computing kpt #: 28 total cpu time spent up to now is 43.5 secs Computing kpt #: 29 total cpu time spent up to now is 44.5 secs Computing kpt #: 30 total cpu time spent up to now is 45.5 secs Computing kpt #: 31 total cpu time spent up to now is 46.5 secs Computing kpt #: 32 total cpu time spent up to now is 47.6 secs Computing kpt #: 33 total cpu time spent up to now is 48.7 secs Computing kpt #: 34 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 50.8 secs Computing kpt #: 35 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 52.9 secs Computing kpt #: 36 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 55.0 secs Computing kpt #: 37 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 57.1 secs Computing kpt #: 38 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 59.2 secs Computing kpt #: 39 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 61.4 secs Computing kpt #: 40 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 63.4 secs Computing kpt #: 41 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 65.6 secs Computing kpt #: 42 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 67.7 secs Computing kpt #: 43 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 69.9 secs Computing kpt #: 44 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 72.0 secs Computing kpt #: 45 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 74.0 secs Computing kpt #: 46 total cpu time spent up to now is 75.8 secs Computing kpt #: 47 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 77.9 secs Computing kpt #: 48 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 80.0 secs Computing kpt #: 49 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 82.2 secs Computing kpt #: 50 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 84.4 secs Computing kpt #: 51 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 86.5 secs Computing kpt #: 52 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 88.7 secs Computing kpt #: 53 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 90.9 secs Computing kpt #: 54 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 93.1 secs Computing kpt #: 55 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 95.3 secs Computing kpt #: 56 total cpu time spent up to now is 97.1 secs Computing kpt #: 57 total cpu time spent up to now is 98.3 secs Computing kpt #: 58 total cpu time spent up to now is 99.5 secs Computing kpt #: 59 total cpu time spent up to now is 100.6 secs Computing kpt #: 60 total cpu time spent up to now is 102.4 secs Computing kpt #: 61 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 104.5 secs Computing kpt #: 62 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 106.7 secs Computing kpt #: 63 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 108.9 secs Computing kpt #: 64 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 111.1 secs Computing kpt #: 65 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 113.3 secs Computing kpt #: 66 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 115.4 secs Computing kpt #: 67 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 117.5 secs Computing kpt #: 68 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 119.8 secs Computing kpt #: 69 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 122.0 secs Computing kpt #: 70 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 124.2 secs Computing kpt #: 71 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 126.4 secs Computing kpt #: 72 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 128.6 secs Computing kpt #: 73 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 130.9 secs Computing kpt #: 74 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 133.1 secs Computing kpt #: 75 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 135.3 secs Computing kpt #: 76 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 137.5 secs Computing kpt #: 77 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 139.7 secs Computing kpt #: 78 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 143.0 secs Computing kpt #: 79 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 145.2 secs Computing kpt #: 80 total cpu time spent up to now is 147.3 secs Computing kpt #: 81 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 149.4 secs Computing kpt #: 82 total cpu time spent up to now is 151.6 secs Computing kpt #: 83 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 153.7 secs Computing kpt #: 84 total cpu time spent up to now is 155.4 secs Computing kpt #: 85 total cpu time spent up to now is 157.5 secs Computing kpt #: 86 total cpu time spent up to now is 159.4 secs Computing kpt #: 87 total cpu time spent up to now is 161.0 secs Computing kpt #: 88 total cpu time spent up to now is 162.9 secs Computing kpt #: 89 total cpu time spent up to now is 164.2 secs Computing kpt #: 90 total cpu time spent up to now is 165.6 secs Computing kpt #: 91 total cpu time spent up to now is 167.0 secs Computing kpt #: 92 total cpu time spent up to now is 168.4 secs Computing kpt #: 93 total cpu time spent up to now is 169.8 secs Computing kpt #: 94 total cpu time spent up to now is 171.4 secs Computing kpt #: 95 total cpu time spent up to now is 172.7 secs Computing kpt #: 96 total cpu time spent up to now is 174.7 secs Computing kpt #: 97 total cpu time spent up to now is 176.1 secs Computing kpt #: 98 total cpu time spent up to now is 177.9 secs Computing kpt #: 99 total cpu time spent up to now is 179.4 secs Computing kpt #: 100 total cpu time spent up to now is 180.8 secs Computing kpt #: 101 total cpu time spent up to now is 182.2 secs Computing kpt #: 102 total cpu time spent up to now is 183.4 secs Computing kpt #: 103 total cpu time spent up to now is 184.8 secs Computing kpt #: 104 total cpu time spent up to now is 186.2 secs Computing kpt #: 105 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 188.4 secs Computing kpt #: 106 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 190.7 secs Computing kpt #: 107 total cpu time spent up to now is 192.4 secs Computing kpt #: 108 total cpu time spent up to now is 194.1 secs Computing kpt #: 109 total cpu time spent up to now is 195.7 secs Computing kpt #: 110 total cpu time spent up to now is 197.3 secs Computing kpt #: 111 total cpu time spent up to now is 199.0 secs Computing kpt #: 112 total cpu time spent up to now is 201.1 secs Computing kpt #: 113 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 203.3 secs Computing kpt #: 114 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 205.4 secs Computing kpt #: 115 total cpu time spent up to now is 206.8 secs Computing kpt #: 116 total cpu time spent up to now is 208.2 secs Computing kpt #: 117 total cpu time spent up to now is 209.6 secs Computing kpt #: 118 total cpu time spent up to now is 211.0 secs Computing kpt #: 119 total cpu time spent up to now is 212.6 secs Computing kpt #: 120 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 214.7 secs Computing kpt #: 121 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 216.8 secs Computing kpt #: 122 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 219.1 secs Computing kpt #: 123 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 221.2 secs Computing kpt #: 124 total cpu time spent up to now is 222.6 secs Computing kpt #: 125 total cpu time spent up to now is 224.5 secs Computing kpt #: 126 total cpu time spent up to now is 225.8 secs Computing kpt #: 127 total cpu time spent up to now is 227.2 secs Computing kpt #: 128 total cpu time spent up to now is 228.5 secs Computing kpt #: 129 total cpu time spent up to now is 230.0 secs Computing kpt #: 130 total cpu time spent up to now is 231.3 secs Computing kpt #: 131 total cpu time spent up to now is 232.7 secs Computing kpt #: 132 total cpu time spent up to now is 234.2 secs Computing kpt #: 133 total cpu time spent up to now is 236.0 secs Computing kpt #: 134 total cpu time spent up to now is 237.8 secs Computing kpt #: 135 total cpu time spent up to now is 239.7 secs Computing kpt #: 136 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 241.9 secs Computing kpt #: 137 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 244.1 secs Computing kpt #: 138 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 246.3 secs Computing kpt #: 139 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 248.6 secs Computing kpt #: 140 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 250.8 secs Computing kpt #: 141 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 252.9 secs Computing kpt #: 142 total cpu time spent up to now is 254.6 secs Computing kpt #: 143 total cpu time spent up to now is 255.9 secs Computing kpt #: 144 total cpu time spent up to now is 257.2 secs Computing kpt #: 145 total cpu time spent up to now is 258.9 secs Computing kpt #: 146 total cpu time spent up to now is 260.2 secs Computing kpt #: 147 total cpu time spent up to now is 261.5 secs Computing kpt #: 148 total cpu time spent up to now is 262.7 secs Computing kpt #: 149 total cpu time spent up to now is 263.9 secs Computing kpt #: 150 total cpu time spent up to now is 265.1 secs Computing kpt #: 151 total cpu time spent up to now is 266.3 secs Computing kpt #: 152 total cpu time spent up to now is 267.4 secs Computing kpt #: 153 total cpu time spent up to now is 268.6 secs Computing kpt #: 154 total cpu time spent up to now is 269.8 secs Computing kpt #: 155 total cpu time spent up to now is 271.0 secs Computing kpt #: 156 total cpu time spent up to now is 272.2 secs Computing kpt #: 157 total cpu time spent up to now is 273.4 secs Computing kpt #: 158 total cpu time spent up to now is 274.7 secs Computing kpt #: 159 total cpu time spent up to now is 275.9 secs Computing kpt #: 160 total cpu time spent up to now is 277.1 secs Computing kpt #: 161 total cpu time spent up to now is 278.3 secs Computing kpt #: 162 total cpu time spent up to now is 279.5 secs Computing kpt #: 163 total cpu time spent up to now is 280.8 secs Computing kpt #: 164 total cpu time spent up to now is 283.6 secs Computing kpt #: 165 total cpu time spent up to now is 284.9 secs Computing kpt #: 166 total cpu time spent up to now is 286.2 secs Computing kpt #: 167 total cpu time spent up to now is 287.5 secs Computing kpt #: 168 total cpu time spent up to now is 288.8 secs Computing kpt #: 169 total cpu time spent up to now is 290.1 secs Computing kpt #: 170 total cpu time spent up to now is 291.5 secs Computing kpt #: 171 total cpu time spent up to now is 292.8 secs Computing kpt #: 172 total cpu time spent up to now is 294.2 secs Computing kpt #: 173 total cpu time spent up to now is 295.6 secs Computing kpt #: 174 total cpu time spent up to now is 297.0 secs Computing kpt #: 175 total cpu time spent up to now is 298.4 secs Computing kpt #: 176 total cpu time spent up to now is 299.9 secs Computing kpt #: 177 total cpu time spent up to now is 301.3 secs Computing kpt #: 178 total cpu time spent up to now is 302.7 secs Computing kpt #: 179 total cpu time spent up to now is 304.0 secs Computing kpt #: 180 total cpu time spent up to now is 305.5 secs Computing kpt #: 181 total cpu time spent up to now is 306.9 secs Computing kpt #: 182 total cpu time spent up to now is 308.3 secs Computing kpt #: 183 total cpu time spent up to now is 309.7 secs Computing kpt #: 184 total cpu time spent up to now is 311.1 secs Computing kpt #: 185 total cpu time spent up to now is 312.6 secs Computing kpt #: 186 total cpu time spent up to now is 314.0 secs Computing kpt #: 187 total cpu time spent up to now is 315.5 secs Computing kpt #: 188 total cpu time spent up to now is 316.9 secs Computing kpt #: 189 total cpu time spent up to now is 318.3 secs Computing kpt #: 190 total cpu time spent up to now is 319.8 secs Computing kpt #: 191 total cpu time spent up to now is 321.1 secs Computing kpt #: 192 total cpu time spent up to now is 322.4 secs Computing kpt #: 193 total cpu time spent up to now is 323.7 secs Computing kpt #: 194 total cpu time spent up to now is 325.0 secs Computing kpt #: 195 total cpu time spent up to now is 326.2 secs Computing kpt #: 196 total cpu time spent up to now is 327.5 secs Computing kpt #: 197 total cpu time spent up to now is 328.9 secs Computing kpt #: 198 total cpu time spent up to now is 330.3 secs Computing kpt #: 199 total cpu time spent up to now is 331.9 secs Computing kpt #: 200 total cpu time spent up to now is 333.5 secs Computing kpt #: 201 total cpu time spent up to now is 335.1 secs Computing kpt #: 202 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 337.3 secs Computing kpt #: 203 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 339.5 secs Computing kpt #: 204 total cpu time spent up to now is 341.3 secs Computing kpt #: 205 total cpu time spent up to now is 343.0 secs Computing kpt #: 206 total cpu time spent up to now is 344.7 secs Computing kpt #: 207 total cpu time spent up to now is 346.4 secs Computing kpt #: 208 total cpu time spent up to now is 348.1 secs Computing kpt #: 209 total cpu time spent up to now is 350.2 secs Computing kpt #: 210 total cpu time spent up to now is 351.6 secs Computing kpt #: 211 total cpu time spent up to now is 353.1 secs Computing kpt #: 212 total cpu time spent up to now is 354.5 secs Computing kpt #: 213 total cpu time spent up to now is 356.0 secs Computing kpt #: 214 total cpu time spent up to now is 357.8 secs Computing kpt #: 215 total cpu time spent up to now is 359.4 secs Computing kpt #: 216 total cpu time spent up to now is 360.9 secs Computing kpt #: 217 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 363.0 secs Computing kpt #: 218 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 365.2 secs Computing kpt #: 219 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 367.4 secs Computing kpt #: 220 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 369.6 secs Computing kpt #: 221 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 371.7 secs Computing kpt #: 222 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 373.9 secs Computing kpt #: 223 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 376.1 secs Computing kpt #: 224 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 378.2 secs Computing kpt #: 225 total cpu time spent up to now is 379.3 secs Computing kpt #: 226 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 381.4 secs Computing kpt #: 227 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 383.6 secs Computing kpt #: 228 total cpu time spent up to now is 385.4 secs Computing kpt #: 229 total cpu time spent up to now is 387.0 secs Computing kpt #: 230 total cpu time spent up to now is 388.3 secs Computing kpt #: 231 total cpu time spent up to now is 389.6 secs Computing kpt #: 232 total cpu time spent up to now is 390.8 secs Computing kpt #: 233 total cpu time spent up to now is 392.1 secs Computing kpt #: 234 total cpu time spent up to now is 393.5 secs Computing kpt #: 235 total cpu time spent up to now is 394.8 secs Computing kpt #: 236 total cpu time spent up to now is 396.1 secs Computing kpt #: 237 total cpu time spent up to now is 397.4 secs Computing kpt #: 238 total cpu time spent up to now is 398.7 secs Computing kpt #: 239 total cpu time spent up to now is 399.9 secs Computing kpt #: 240 total cpu time spent up to now is 401.2 secs Computing kpt #: 241 total cpu time spent up to now is 402.4 secs Computing kpt #: 242 total cpu time spent up to now is 403.6 secs Computing kpt #: 243 total cpu time spent up to now is 404.8 secs Computing kpt #: 244 total cpu time spent up to now is 406.0 secs Computing kpt #: 245 total cpu time spent up to now is 407.2 secs Computing kpt #: 246 total cpu time spent up to now is 408.6 secs Computing kpt #: 247 total cpu time spent up to now is 409.9 secs Computing kpt #: 248 total cpu time spent up to now is 411.3 secs Computing kpt #: 249 total cpu time spent up to now is 412.7 secs Computing kpt #: 250 total cpu time spent up to now is 414.1 secs Computing kpt #: 251 total cpu time spent up to now is 415.6 secs Computing kpt #: 252 total cpu time spent up to now is 417.0 secs Computing kpt #: 253 total cpu time spent up to now is 418.4 secs Computing kpt #: 254 total cpu time spent up to now is 419.6 secs Computing kpt #: 255 total cpu time spent up to now is 420.8 secs Computing kpt #: 256 total cpu time spent up to now is 422.1 secs Computing kpt #: 257 total cpu time spent up to now is 423.3 secs Computing kpt #: 258 total cpu time spent up to now is 424.5 secs Computing kpt #: 259 total cpu time spent up to now is 425.8 secs Computing kpt #: 260 total cpu time spent up to now is 427.1 secs Computing kpt #: 261 total cpu time spent up to now is 428.3 secs Computing kpt #: 262 total cpu time spent up to now is 429.6 secs Computing kpt #: 263 total cpu time spent up to now is 430.8 secs Computing kpt #: 264 total cpu time spent up to now is 432.1 secs Computing kpt #: 265 total cpu time spent up to now is 433.5 secs Computing kpt #: 266 total cpu time spent up to now is 435.3 secs Computing kpt #: 267 total cpu time spent up to now is 436.9 secs Computing kpt #: 268 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 439.1 secs Computing kpt #: 269 total cpu time spent up to now is 441.2 secs Computing kpt #: 270 total cpu time spent up to now is 442.7 secs Computing kpt #: 271 total cpu time spent up to now is 444.2 secs Computing kpt #: 272 total cpu time spent up to now is 445.7 secs Computing kpt #: 273 total cpu time spent up to now is 447.3 secs Computing kpt #: 274 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 449.5 secs Computing kpt #: 275 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 451.8 secs Computing kpt #: 276 total cpu time spent up to now is 453.8 secs Computing kpt #: 277 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 456.0 secs Computing kpt #: 278 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 458.2 secs Computing kpt #: 279 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 460.3 secs Computing kpt #: 280 total cpu time spent up to now is 461.8 secs Computing kpt #: 281 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 463.9 secs Computing kpt #: 282 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 466.1 secs Computing kpt #: 283 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 468.3 secs Computing kpt #: 284 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 470.4 secs Computing kpt #: 285 total cpu time spent up to now is 472.3 secs Computing kpt #: 286 total cpu time spent up to now is 473.8 secs Computing kpt #: 287 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 476.0 secs Computing kpt #: 288 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 478.1 secs Computing kpt #: 289 total cpu time spent up to now is 479.7 secs Computing kpt #: 290 total cpu time spent up to now is 481.8 secs Computing kpt #: 291 total cpu time spent up to now is 483.5 secs Computing kpt #: 292 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 485.6 secs Computing kpt #: 293 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 487.8 secs Computing kpt #: 294 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 489.9 secs Computing kpt #: 295 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 492.2 secs Computing kpt #: 296 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 494.3 secs Computing kpt #: 297 total cpu time spent up to now is 495.7 secs Computing kpt #: 298 total cpu time spent up to now is 497.1 secs Computing kpt #: 299 total cpu time spent up to now is 498.5 secs Computing kpt #: 300 total cpu time spent up to now is 499.9 secs Computing kpt #: 301 total cpu time spent up to now is 501.4 secs Computing kpt #: 302 total cpu time spent up to now is 502.8 secs Computing kpt #: 303 total cpu time spent up to now is 504.2 secs Computing kpt #: 304 total cpu time spent up to now is 505.6 secs Computing kpt #: 305 total cpu time spent up to now is 506.8 secs Computing kpt #: 306 total cpu time spent up to now is 508.1 secs Computing kpt #: 307 total cpu time spent up to now is 509.4 secs Computing kpt #: 308 total cpu time spent up to now is 510.7 secs Computing kpt #: 309 total cpu time spent up to now is 511.9 secs Computing kpt #: 310 total cpu time spent up to now is 513.1 secs Computing kpt #: 311 total cpu time spent up to now is 514.4 secs Computing kpt #: 312 total cpu time spent up to now is 515.7 secs Computing kpt #: 313 total cpu time spent up to now is 517.1 secs Computing kpt #: 314 total cpu time spent up to now is 518.4 secs Computing kpt #: 315 total cpu time spent up to now is 519.7 secs Computing kpt #: 316 total cpu time spent up to now is 521.1 secs Computing kpt #: 317 total cpu time spent up to now is 522.6 secs Computing kpt #: 318 total cpu time spent up to now is 524.0 secs Computing kpt #: 319 total cpu time spent up to now is 525.4 secs Computing kpt #: 320 total cpu time spent up to now is 529.3 secs Computing kpt #: 321 total cpu time spent up to now is 530.8 secs Computing kpt #: 322 total cpu time spent up to now is 532.2 secs Computing kpt #: 323 total cpu time spent up to now is 533.8 secs Computing kpt #: 324 total cpu time spent up to now is 535.4 secs Computing kpt #: 325 total cpu time spent up to now is 536.9 secs Computing kpt #: 326 total cpu time spent up to now is 538.5 secs Computing kpt #: 327 total cpu time spent up to now is 540.2 secs Computing kpt #: 328 total cpu time spent up to now is 541.8 secs Computing kpt #: 329 total cpu time spent up to now is 543.4 secs Computing kpt #: 330 total cpu time spent up to now is 545.5 secs Computing kpt #: 331 total cpu time spent up to now is 547.3 secs Computing kpt #: 332 total cpu time spent up to now is 549.2 secs Computing kpt #: 333 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 551.4 secs Computing kpt #: 334 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 553.6 secs Computing kpt #: 335 total cpu time spent up to now is 555.6 secs Computing kpt #: 336 total cpu time spent up to now is 556.9 secs Computing kpt #: 337 total cpu time spent up to now is 558.7 secs ethr = 2.94E-08, avg # of iterations = 71.6 total cpu time spent up to now is 558.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 7443 PWs) bands (ev): -0.9600 -0.9600 1.5830 1.5830 2.0858 2.0858 4.0138 4.0138 4.3878 4.3878 4.8516 4.8516 5.2120 5.2120 5.2522 5.2522 5.3828 5.3828 5.7735 5.7735 5.8228 5.8228 6.2348 6.2348 6.3489 6.3489 6.9640 6.9640 7.2217 7.2217 7.2346 7.2346 7.3462 7.3462 7.5661 7.5661 9.2213 9.2213 9.5231 9.5231 9.6434 9.6434 k = 0.0152-0.0179 0.0126 ( 7443 PWs) bands (ev): -0.9584 -0.9584 1.5838 1.5839 2.0853 2.0855 4.0074 4.0080 4.3829 4.3834 4.8519 4.8519 5.2168 5.2182 5.2468 5.2548 5.3692 5.3738 5.7780 5.7826 5.8304 5.8374 6.2349 6.2352 6.3466 6.3520 6.9622 6.9656 7.2139 7.2246 7.2297 7.2377 7.3438 7.3607 7.5664 7.5668 9.2181 9.2199 9.5211 9.5217 9.6407 9.6415 k = 0.0303-0.0358 0.0253 ( 7443 PWs) bands (ev): -0.9536 -0.9535 1.5863 1.5865 2.0839 2.0843 3.9894 3.9904 4.3689 4.3700 4.8527 4.8528 5.2264 5.2296 5.2450 5.2607 5.3367 5.3447 5.7954 5.8037 5.8572 5.8703 6.2358 6.2363 6.3452 6.3562 6.9604 6.9669 7.1952 7.2267 7.2330 7.2345 7.3556 7.3821 7.5676 7.5685 9.2103 9.2139 9.5151 9.5168 9.6338 9.6355 k = 0.0455-0.0537 0.0379 ( 7447 PWs) bands (ev): -0.9456 -0.9455 1.5904 1.5908 2.0814 2.0821 3.9608 3.9620 4.3465 4.3482 4.8541 4.8542 5.2223 5.2263 5.2690 5.2817 5.2951 5.3049 5.8229 5.8337 5.8962 5.9140 6.2384 6.2390 6.3450 6.3615 6.9587 6.9680 7.1730 7.2115 7.2412 7.2448 7.3770 7.4073 7.5699 7.5712 9.1973 9.2029 9.5042 9.5072 9.6228 9.6261 k = 0.0606-0.0716 0.0505 ( 7449 PWs) bands (ev): -0.9344 -0.9342 1.5962 1.5967 2.0779 2.0788 3.9230 3.9242 4.3167 4.3189 4.8559 4.8561 5.2113 5.2188 5.2393 5.2462 5.3180 5.3263 5.8571 5.8687 5.9399 5.9615 6.2446 6.2450 6.3462 6.3685 6.9575 6.9688 7.1495 7.1909 7.2551 7.2600 7.4036 7.4349 7.5732 7.5749 9.1785 9.1861 9.4859 9.4907 9.6056 9.6132 k = 0.0758-0.0895 0.0632 ( 7451 PWs) bands (ev): -0.9200 -0.9198 1.6037 1.6043 2.0730 2.0742 3.8777 3.8785 4.2810 4.2838 4.8580 4.8582 5.1840 5.1918 5.2018 5.2107 5.3673 5.3768 5.8939 5.9048 5.9817 6.0062 6.2571 6.2574 6.3497 6.3778 6.9569 6.9694 7.1253 7.1681 7.2736 7.2803 7.4332 7.4642 7.5776 7.5797 9.1534 9.1632 9.4573 9.4637 9.5836 9.5958 k = 0.0909-0.1074 0.0758 ( 7453 PWs) bands (ev): -0.9024 -0.9021 1.6128 1.6135 2.0667 2.0682 3.8260 3.8261 4.2410 4.2443 4.8603 4.8603 5.1281 5.1356 5.1939 5.2029 5.4247 5.4346 5.9296 5.9386 6.0159 6.0420 6.2792 6.2802 6.3566 6.3905 6.9572 6.9701 7.1007 7.1439 7.2971 7.3058 7.4647 7.4949 7.5834 7.5858 9.1218 9.1338 9.4166 9.4238 9.5660 9.5800 k = 0.1061-0.1253 0.0884 ( 7461 PWs) bands (ev): -0.8816 -0.8813 1.6235 1.6244 2.0585 2.0604 3.7684 3.7692 4.1987 4.2022 4.8619 4.8624 5.0728 5.0792 5.1889 5.1971 5.4873 5.4976 5.9604 5.9668 6.0389 6.0650 6.3130 6.3158 6.3685 6.4077 6.9585 6.9711 7.0760 7.1188 7.3258 7.3367 7.4975 7.5266 7.5906 7.5933 9.0841 9.0984 9.3652 9.3722 9.5541 9.5688 k = 0.1212-0.1432 0.1011 ( 7459 PWs) bands (ev): -0.8577 -0.8574 1.6358 1.6368 2.0483 2.0505 3.7063 3.7083 4.1556 4.1592 4.8620 4.8635 5.0201 5.0245 5.1866 5.1935 5.5532 5.5639 5.9834 5.9872 6.0507 6.0758 6.3573 6.3626 6.3872 6.4307 6.9609 6.9723 7.0513 7.0930 7.3597 7.3728 7.5311 7.5590 7.5998 7.6028 9.0410 9.0576 9.3056 9.3121 9.5458 9.5607 k = 0.1364-0.1611 0.1137 ( 7463 PWs) bands (ev): -0.8307 -0.8304 1.6496 1.6507 2.0356 2.0382 3.6406 3.6439 4.1133 4.1170 4.8582 4.8620 4.9728 4.9739 5.1867 5.1921 5.6205 5.6312 5.9973 5.9989 6.0539 6.0775 6.4090 6.4133 6.4170 6.4601 6.9645 6.9735 7.0276 7.0670 7.3986 7.4137 7.5650 7.5918 7.6115 7.6151 8.9936 9.0125 9.2401 9.2459 9.5385 9.5498 k = 0.1515-0.1790 0.1263 ( 7467 PWs) bands (ev): -0.8006 -0.8002 1.6649 1.6661 2.0200 2.0230 3.5721 3.5768 4.0732 4.0769 4.8447 4.8528 4.9328 4.9370 5.1891 5.1927 5.6861 5.6966 6.0034 6.0036 6.0511 6.0733 6.4477 6.4642 6.4739 6.4957 6.9691 6.9733 7.0070 7.0411 7.4413 7.4580 7.5989 7.6234 7.6271 7.6325 8.9428 8.9641 9.1706 9.1756 9.5131 9.5244 k = 0.1667-0.1969 0.1390 ( 7475 PWs) bands (ev): -0.7674 -0.7670 1.6816 1.6829 2.0013 2.0047 3.5016 3.5076 4.0364 4.0401 4.8163 4.8272 4.9101 4.9183 5.1934 5.1951 5.7451 5.7547 6.0055 6.0075 6.0443 6.0648 6.4884 6.5200 6.5312 6.5370 6.9662 6.9746 6.9959 7.0164 7.4856 7.5029 7.6323 7.6489 7.6508 7.6605 8.8900 8.9136 9.0983 9.1025 9.4714 9.4830 k = 0.1818-0.2148 0.1516 ( 7483 PWs) bands (ev): -0.7312 -0.7308 1.6997 1.7011 1.9789 1.9827 3.4298 3.4371 4.0037 4.0074 4.7778 4.7884 4.9027 4.9118 5.1990 5.1992 5.7878 5.7956 6.0154 6.0196 6.0344 6.0535 6.5342 6.5735 6.5836 6.5861 6.9516 6.9793 6.9953 6.9962 7.5276 7.5442 7.6653 7.6800 7.6839 7.6929 8.8359 8.8619 9.0242 9.0276 9.4147 9.4264 k = 0.1970-0.2327 0.1642 ( 7475 PWs) bands (ev): -0.6921 -0.6916 1.7191 1.7207 1.9525 1.9567 3.3575 3.3658 3.9758 3.9796 4.7367 4.7463 4.9009 4.9103 5.2041 5.2063 5.8027 5.8084 6.0218 6.0369 6.0454 6.0545 6.5837 6.6243 6.6329 6.6362 6.9386 6.9704 6.9923 7.0012 7.5633 7.5780 7.6982 7.7229 7.7231 7.7324 8.7813 8.8098 8.9494 8.9517 9.3469 9.3581 k = 0.2121-0.2506 0.1769 ( 7480 PWs) bands (ev): -0.6499 -0.6495 1.7397 1.7414 1.9218 1.9264 3.2852 3.2945 3.9530 3.9571 4.6964 4.7049 4.9005 4.9103 5.2101 5.2145 5.7899 5.7944 6.0070 6.0212 6.0963 6.1059 6.6357 6.6731 6.6784 6.6810 6.9328 6.9576 7.0000 7.0082 7.5920 7.6046 7.7298 7.7545 7.7791 7.7914 8.7271 8.7580 8.8745 8.8754 9.2715 9.2821 k = 0.2273-0.2685 0.1895 ( 7472 PWs) bands (ev): -0.6049 -0.6044 1.7614 1.7633 1.8866 1.8915 3.2137 3.2237 3.9357 3.9402 4.6581 4.6657 4.9002 4.9105 5.2166 5.2233 5.7588 5.7633 5.9899 6.0017 6.1593 6.1696 6.6887 6.7103 6.7123 6.7317 6.9380 6.9530 7.0093 7.0168 7.6161 7.6271 7.7595 7.7839 7.8451 7.8603 8.6738 8.7071 8.7995 8.8003 9.1909 9.2008 k = 0.2424-0.2864 0.2021 ( 7462 PWs) bands (ev): -0.5570 -0.5565 1.7835 1.7861 1.8473 1.8519 3.1436 3.1540 3.9241 3.9290 4.6225 4.6294 4.8992 4.9103 5.2232 5.2324 5.7171 5.7224 5.9701 5.9794 6.2278 6.2383 6.7248 6.7386 6.7482 6.7852 6.9558 6.9601 7.0197 7.0267 7.6381 7.6481 7.7869 7.8114 7.9172 7.9351 8.6220 8.6577 8.7249 8.7278 9.1068 9.1162 k = 0.2576-0.3043 0.2148 ( 7458 PWs) bands (ev): -0.5063 -0.5058 1.7931 1.8003 1.8166 1.8168 3.0753 3.0860 3.9180 3.9235 4.5901 4.5961 4.8972 4.9091 5.2296 5.2415 5.6691 5.6757 5.9477 5.9541 6.2984 6.3087 6.7355 6.7535 6.8028 6.8398 6.9792 6.9838 7.0312 7.0379 7.6601 7.6692 7.8116 7.8362 7.9919 8.0128 8.5723 8.6104 8.6525 8.6583 9.0204 9.0293 k = 0.2727-0.3222 0.2274 ( 7454 PWs) bands (ev): -0.4529 -0.4524 1.7485 1.7550 1.8361 1.8372 3.0092 3.0200 3.9176 3.9237 4.5609 4.5663 4.8939 4.9067 5.2351 5.2501 5.6173 5.6258 5.9224 5.9257 6.3695 6.3795 6.7409 6.7613 6.8584 6.8943 7.0068 7.0173 7.0439 7.0506 7.6832 7.6915 7.8328 7.8576 8.0652 8.0901 8.5257 8.5660 8.5847 8.5945 8.9325 8.9410 k = 0.2879-0.3401 0.2400 ( 7454 PWs) bands (ev): -0.3968 -0.3963 1.6941 1.7003 1.8616 1.8630 2.9457 2.9562 3.9225 3.9294 4.5352 4.5399 4.8890 4.9028 5.2388 5.2573 5.5641 5.5750 5.8944 5.8946 6.4404 6.4499 6.7460 6.7665 6.9130 6.9478 7.0386 7.0523 7.0583 7.0653 7.7082 7.7157 7.8497 7.8748 8.1304 8.1609 8.4833 8.5253 8.5264 8.5421 8.8436 8.8518 k = 0.3030-0.3580 0.2526 ( 7442 PWs) bands (ev): -0.3381 -0.3376 1.6345 1.6406 1.8883 1.8899 2.8848 2.8950 3.9326 3.9404 4.5130 4.5170 4.8823 4.8971 5.2393 5.2618 5.5117 5.5254 5.8609 5.8639 6.5107 6.5197 6.7532 6.7727 6.9653 6.9986 7.0694 7.0771 7.0797 7.0894 7.7357 7.7423 7.8613 7.8864 8.1751 8.2109 8.4458 8.4876 8.4917 8.5142 8.7544 8.7626 k = 0.3182-0.3759 0.2653 ( 7458 PWs) bands (ev): -0.2768 -0.2764 1.5705 1.5763 1.9160 1.9176 2.8266 2.8363 3.9477 3.9563 4.4943 4.4977 4.8738 4.8895 5.2343 5.2608 5.4635 5.4803 5.8251 5.8312 6.5801 6.5886 6.7640 6.7818 7.0135 7.0435 7.0940 7.1000 7.1065 7.1223 7.7663 7.7717 7.8666 7.8912 8.1833 8.2181 8.4127 8.4545 8.5038 8.5250 8.6652 8.6742 k = 0.3333-0.3938 0.2779 ( 7464 PWs) bands (ev): -0.2131 -0.2128 1.5025 1.5079 1.9445 1.9461 2.7712 2.7803 3.9673 3.9768 4.4791 4.4818 4.8633 4.8799 5.2208 5.2498 5.4250 5.4433 5.7880 5.7970 6.6486 6.6566 6.7788 6.7946 7.0544 7.0763 7.1253 7.1258 7.1373 7.1537 7.8001 7.8039 7.8647 7.8881 8.1556 8.1841 8.3858 8.4269 8.5583 8.5618 8.5780 8.5984 k = 0.3485-0.4117 0.2905 ( 7472 PWs) bands (ev): -0.1470 -0.1468 1.4309 1.4360 1.9737 1.9753 2.7184 2.7268 3.9911 4.0016 4.4672 4.4691 4.8509 4.8681 5.1961 5.2240 5.4014 5.4176 5.7503 5.7619 6.7161 6.7237 6.7977 6.8116 7.0856 7.0986 7.1581 7.1640 7.1682 7.1827 7.8363 7.8386 7.8561 7.8769 8.1078 8.1310 8.3658 8.4036 8.4879 8.4953 8.6380 8.6503 k = 0.3636-0.4296 0.3032 ( 7472 PWs) bands (ev): -0.0787 -0.0785 1.3561 1.3608 2.0035 2.0051 2.6682 2.6758 4.0187 4.0301 4.4584 4.4594 4.8367 4.8543 5.1606 5.1845 5.3922 5.4035 5.7128 5.7266 6.7823 6.7895 6.8206 6.8325 7.1089 7.1166 7.1924 7.1960 7.2083 7.2096 7.8363 7.8544 7.8782 7.8794 8.0515 8.0723 8.3509 8.3750 8.4023 8.4219 8.7242 8.7314 k = 0.3788-0.4475 0.3158 ( 7460 PWs) bands (ev): -0.0082 -0.0080 1.2788 1.2831 2.0340 2.0354 2.6202 2.6270 4.0496 4.0619 4.4522 4.4522 4.8211 4.8387 5.1176 5.1371 5.3923 5.3983 5.6762 5.6920 6.8466 6.8468 6.8542 6.8571 7.1279 7.1332 7.2172 7.2311 7.2386 7.2490 7.8123 7.8282 7.9130 7.9223 7.9926 8.0157 8.3093 8.3104 8.3487 8.3904 8.8143 8.8182 k = 0.3939-0.4654 0.3284 ( 7458 PWs) bands (ev): 0.0644 0.0644 1.1993 1.2031 2.0650 2.0663 2.5744 2.5804 4.0833 4.0966 4.4466 4.4479 4.8049 4.8219 5.0708 5.0865 5.3975 5.3988 5.6412 5.6585 6.8761 6.8846 6.9089 6.9161 7.1447 7.1493 7.2398 7.2541 7.2775 7.2884 7.7822 7.7952 7.9224 7.9338 7.9677 7.9879 8.2286 8.2294 8.3407 8.3782 8.9061 8.9076 k = 0.4091-0.4833 0.3411 ( 7452 PWs) bands (ev): 0.1388 0.1389 1.1181 1.1215 2.0966 2.0977 2.5306 2.5358 4.1193 4.1335 4.4417 4.4446 4.7890 4.8050 5.0230 5.0358 5.4030 5.4055 5.6085 5.6267 6.9077 6.9145 6.9669 6.9745 7.1609 7.1658 7.2605 7.2739 7.3171 7.3267 7.7475 7.7578 7.8776 7.8791 8.0135 8.0152 8.1483 8.1503 8.3355 8.3691 8.9981 8.9986 k = 0.4242-0.5012 0.3537 ( 7466 PWs) bands (ev): 0.2150 0.2153 1.0356 1.0386 2.1288 2.1297 2.4885 2.4929 4.1570 4.1720 4.4360 4.4409 4.7751 4.7893 4.9760 4.9864 5.4096 5.4152 5.5782 5.5970 6.9405 6.9458 7.0179 7.0263 7.1785 7.1845 7.2793 7.2915 7.3565 7.3641 7.7096 7.7176 7.8258 7.8289 8.0369 8.0490 8.0805 8.0908 8.3298 8.3598 9.0890 9.0912 k = 0.4394-0.5191 0.3663 ( 7454 PWs) bands (ev): 0.2929 0.2933 0.9523 0.9549 2.1616 2.1621 2.4480 2.4516 4.1957 4.2114 4.4277 4.4350 4.7652 4.7768 4.9313 4.9397 5.4180 5.4263 5.5508 5.5697 6.9736 6.9773 7.0575 7.0665 7.2011 7.2081 7.2964 7.3069 7.3953 7.4007 7.6698 7.6759 7.7811 7.7840 7.9836 7.9895 8.1101 8.1105 8.3219 8.3485 9.1797 9.1834 k = 0.4545-0.5370 0.3790 ( 7458 PWs) bands (ev): 0.3722 0.3728 0.8684 0.8707 2.1950 2.1952 2.4088 2.4117 4.2346 4.2509 4.4151 4.4249 4.7613 4.7698 4.8899 4.8965 5.4279 5.4385 5.5261 5.5447 7.0056 7.0077 7.0819 7.0904 7.2314 7.2384 7.3111 7.3196 7.4328 7.4358 7.6296 7.6343 7.7469 7.7491 7.9151 7.9192 8.1485 8.1530 8.3104 8.3339 9.2700 9.2751 k = 0.4697-0.5548 0.3916 ( 7454 PWs) bands (ev): 0.4528 0.4536 0.7845 0.7864 2.2288 2.2290 2.3709 2.3732 4.2729 4.2894 4.3968 4.4091 4.7650 4.7702 4.8529 4.8577 5.4395 5.4521 5.5042 5.5222 7.0353 7.0357 7.0914 7.0984 7.2663 7.2720 7.3221 7.3281 7.4675 7.4678 7.5904 7.5944 7.7284 7.7293 7.8511 7.8545 8.1856 8.1937 8.2948 8.3152 9.3595 9.3660 k = 0.4848-0.5727 0.4042 ( 7458 PWs) bands (ev): 0.5346 0.5356 0.7007 0.7022 2.2631 2.2637 2.3341 2.3357 4.3095 4.3258 4.3726 4.3870 4.7769 4.7790 4.8214 4.8242 5.4527 5.4670 5.4848 5.5018 7.0596 7.0610 7.0892 7.0943 7.2982 7.3017 7.3267 7.3296 7.4961 7.4981 7.5545 7.5581 7.7301 7.7308 7.7956 7.7985 8.2195 8.2308 8.2745 8.2918 9.4481 9.4560 k = 0.5000-0.5906 0.4169 ( 7464 PWs) bands (ev): 0.6173 0.6173 0.6186 0.6186 2.2982 2.2982 2.2993 2.2993 4.3432 4.3432 4.3588 4.3588 4.7964 4.7964 4.7969 4.7969 5.4677 5.4677 5.4835 5.4835 7.0780 7.0780 7.0812 7.0812 7.3203 7.3203 7.3208 7.3208 7.5235 7.5235 7.5267 7.5267 7.7534 7.7534 7.7554 7.7554 8.2493 8.2493 8.2637 8.2637 9.5357 9.5423 k = 0.5000-0.5906 0.4169 ( 7464 PWs) bands (ev): 0.6173 0.6173 0.6186 0.6186 2.2982 2.2982 2.2993 2.2993 4.3432 4.3432 4.3588 4.3588 4.7964 4.7964 4.7969 4.7969 5.4677 5.4677 5.4835 5.4835 7.0780 7.0780 7.0812 7.0812 7.3203 7.3203 7.3208 7.3208 7.5235 7.5235 7.5267 7.5267 7.7534 7.7534 7.7554 7.7554 8.2493 8.2493 8.2637 8.2637 9.5357 9.5365 k = 0.5217-0.5784 0.4082 ( 7460 PWs) bands (ev): 0.6185 0.6185 0.6198 0.6198 2.2957 2.2957 2.2969 2.2969 4.3350 4.3351 4.3510 4.3510 4.8018 4.8019 4.8099 4.8100 5.4700 5.4701 5.4861 5.4862 7.0750 7.0751 7.0782 7.0783 7.3187 7.3189 7.3194 7.3196 7.5230 7.5231 7.5266 7.5266 7.7500 7.7501 7.7540 7.7542 8.2546 8.2547 8.2693 8.2694 9.5381 9.5401 k = 0.5435-0.5661 0.3995 ( 7468 PWs) bands (ev): 0.6222 0.6223 0.6235 0.6236 2.2883 2.2883 2.2896 2.2897 4.3128 4.3129 4.3293 4.3293 4.8241 4.8243 4.8391 4.8393 5.4771 5.4772 5.4940 5.4941 7.0663 7.0664 7.0695 7.0696 7.3143 7.3145 7.3156 7.3158 7.5216 7.5217 7.5259 7.5261 7.7420 7.7422 7.7488 7.7490 8.2704 8.2705 8.2859 8.2860 9.5455 9.5529 k = 0.5652-0.5538 0.3909 ( 7468 PWs) bands (ev): 0.6284 0.6284 0.6297 0.6298 2.2761 2.2761 2.2777 2.2777 4.2808 4.2809 4.2976 4.2976 4.8596 4.8598 4.8801 4.8802 5.4889 5.4890 5.5071 5.5072 7.0521 7.0522 7.0552 7.0553 7.3073 7.3075 7.3092 7.3094 7.5191 7.5193 7.5245 7.5247 7.7311 7.7313 7.7401 7.7403 8.2958 8.2960 8.3122 8.3123 9.5576 9.5584 k = 0.5870-0.5415 0.3822 ( 7468 PWs) bands (ev): 0.6370 0.6371 0.6384 0.6384 2.2592 2.2593 2.2611 2.2611 4.2433 4.2433 4.2598 4.2599 4.9040 4.9042 4.9286 4.9288 5.5054 5.5055 5.5250 5.5251 7.0327 7.0328 7.0357 7.0358 7.2977 7.2980 7.3002 7.3005 7.5155 7.5157 7.5220 7.5222 7.7186 7.7188 7.7289 7.7292 8.3297 8.3299 8.3467 8.3469 9.5736 9.5761 k = 0.6087-0.5292 0.3735 ( 7454 PWs) bands (ev): 0.6481 0.6481 0.6495 0.6495 2.2380 2.2380 2.2401 2.2401 4.2030 4.2031 4.2191 4.2191 4.9541 4.9542 4.9819 4.9820 5.5265 5.5266 5.5476 5.5477 7.0087 7.0089 7.0115 7.0117 7.2855 7.2857 7.2886 7.2888 7.5108 7.5110 7.5183 7.5185 7.7057 7.7060 7.7167 7.7170 8.3707 8.3709 8.3881 8.3883 9.5933 9.5965 k = 0.6304-0.5169 0.3649 ( 7464 PWs) bands (ev): 0.6615 0.6615 0.6629 0.6629 2.2125 2.2126 2.2149 2.2150 4.1620 4.1621 4.1774 4.1775 5.0076 5.0077 5.0378 5.0380 5.5521 5.5523 5.5745 5.5746 6.9808 6.9810 6.9833 6.9835 7.2703 7.2705 7.2738 7.2741 7.5052 7.5055 7.5137 7.5140 7.6931 7.6934 7.7044 7.7047 8.4177 8.4179 8.4351 8.4353 9.6158 9.6177 k = 0.6522-0.5047 0.3562 ( 7474 PWs) bands (ev): 0.6772 0.6772 0.6786 0.6787 2.1832 2.1832 2.1859 2.1859 4.1215 4.1216 4.1362 4.1363 5.0631 5.0633 5.0951 5.0953 5.5820 5.5822 5.6053 5.6054 6.9494 6.9496 6.9517 6.9519 7.2518 7.2521 7.2558 7.2560 7.4993 7.4996 7.5087 7.5090 7.6813 7.6816 7.6926 7.6929 8.4696 8.4697 8.4867 8.4869 9.6407 9.6420 k = 0.6739-0.4924 0.3475 ( 7460 PWs) bands (ev): 0.6951 0.6951 0.6966 0.6967 2.1503 2.1504 2.1533 2.1533 4.0823 4.0824 4.0962 4.0963 5.1197 5.1199 5.1529 5.1531 5.6159 5.6160 5.6395 5.6397 6.9153 6.9155 6.9176 6.9178 7.2299 7.2301 7.2340 7.2343 7.4937 7.4940 7.5039 7.5042 7.6703 7.6706 7.6816 7.6819 8.5252 8.5253 8.5420 8.5421 9.6657 9.6672 k = 0.6957-0.4801 0.3388 ( 7460 PWs) bands (ev): 0.7151 0.7152 0.7167 0.7168 2.1143 2.1144 2.1175 2.1176 4.0450 4.0451 4.0581 4.0582 5.1768 5.1769 5.2105 5.2107 5.6533 5.6534 5.6767 5.6769 6.8787 6.8790 6.8815 6.8818 7.2043 7.2045 7.2086 7.2088 7.4890 7.4894 7.4998 7.5002 7.6600 7.6602 7.6714 7.6717 8.5836 8.5838 8.6000 8.6002 9.6915 9.6930 k = 0.7174-0.4678 0.3302 ( 7466 PWs) bands (ev): 0.7372 0.7373 0.7389 0.7389 2.0757 2.0758 2.0790 2.0791 4.0098 4.0099 4.0221 4.0222 5.2339 5.2340 5.2676 5.2677 5.6937 5.6938 5.7163 5.7164 6.8404 6.8406 6.8443 6.8445 7.1753 7.1755 7.1797 7.1799 7.4857 7.4861 7.4968 7.4972 7.6502 7.6505 7.6619 7.6622 8.6441 8.6443 8.6601 8.6602 9.7169 9.7178 k = 0.7391-0.4555 0.3215 ( 7468 PWs) bands (ev): 0.7612 0.7612 0.7629 0.7629 2.0348 2.0349 2.0382 2.0383 3.9771 3.9772 3.9886 3.9887 5.2907 5.2909 5.3238 5.3239 5.7364 5.7365 5.7575 5.7576 6.8008 6.8010 6.8063 6.8065 7.1432 7.1434 7.1477 7.1479 7.4838 7.4842 7.4951 7.4955 7.6409 7.6411 7.6528 7.6531 8.7058 8.7059 8.7212 8.7213 9.7409 9.7461 k = 0.7609-0.4432 0.3128 ( 7468 PWs) bands (ev): 0.7868 0.7869 0.7886 0.7886 1.9921 1.9922 1.9957 1.9958 3.9470 3.9471 3.9576 3.9577 5.3470 5.3472 5.3790 5.3792 5.7808 5.7809 5.7996 5.7997 6.7605 6.7608 6.7680 6.7683 7.1085 7.1087 7.1131 7.1133 7.4833 7.4837 7.4946 7.4950 7.6318 7.6321 7.6440 7.6442 8.7677 8.7678 8.7827 8.7828 9.7635 9.7648 k = 0.7826-0.4310 0.3042 ( 7468 PWs) bands (ev): 0.8139 0.8140 0.8157 0.8158 1.9483 1.9484 1.9519 1.9520 3.9196 3.9196 3.9293 3.9294 5.4027 5.4029 5.4331 5.4333 5.8260 5.8261 5.8418 5.8419 6.7202 6.7205 6.7300 6.7303 7.0717 7.0719 7.0766 7.0768 7.4841 7.4845 7.4953 7.4957 7.6230 7.6232 7.6353 7.6355 8.8289 8.8290 8.8434 8.8435 9.7843 9.7847 k = 0.8043-0.4187 0.2955 ( 7476 PWs) bands (ev): 0.8423 0.8424 0.8441 0.8442 1.9039 1.9041 1.9075 1.9076 3.8948 3.8949 3.9037 3.9038 5.4576 5.4577 5.4859 5.4861 5.8710 5.8711 5.8832 5.8833 6.6805 6.6807 6.6930 6.6933 7.0333 7.0335 7.0388 7.0390 7.4860 7.4865 7.4970 7.4975 7.6143 7.6145 7.6266 7.6268 8.8885 8.8886 8.9025 8.9026 9.8034 9.8044 k = 0.8261-0.4064 0.2868 ( 7478 PWs) bands (ev): 0.8714 0.8715 0.8733 0.8734 1.8596 1.8597 1.8631 1.8632 3.8729 3.8729 3.8808 3.8809 5.5113 5.5114 5.5374 5.5376 5.9148 5.9148 5.9227 5.9228 6.6421 6.6424 6.6577 6.6580 6.9940 6.9942 7.0004 7.0006 7.4890 7.4894 7.4997 7.5002 7.6056 7.6058 7.6179 7.6182 8.9455 8.9456 8.9589 8.9590 9.8204 9.8211 k = 0.8478-0.3941 0.2782 ( 7490 PWs) bands (ev): 0.9010 0.9011 0.9028 0.9029 1.8161 1.8162 1.8194 1.8196 3.8536 3.8537 3.8606 3.8607 5.5635 5.5637 5.5872 5.5874 5.9559 5.9559 5.9593 5.9593 6.6062 6.6065 6.6250 6.6252 6.9544 6.9546 6.9618 6.9620 7.4927 7.4932 7.5032 7.5037 7.5971 7.5973 7.6093 7.6095 8.9989 8.9990 9.0115 9.0116 9.8361 9.8377 k = 0.8696-0.3818 0.2695 ( 7494 PWs) bands (ev): 0.9303 0.9304 0.9321 0.9322 1.7742 1.7743 1.7774 1.7775 3.8370 3.8371 3.8431 3.8432 5.6138 5.6139 5.6349 5.6351 5.9910 5.9911 5.9933 5.9934 6.5740 6.5742 6.5960 6.5962 6.9153 6.9154 6.9238 6.9239 7.4972 7.4977 7.5074 7.5078 7.5887 7.5889 7.6006 7.6008 9.0475 9.0476 9.0592 9.0593 9.8507 9.8514 k = 0.8913-0.3695 0.2608 ( 7488 PWs) bands (ev): 0.9586 0.9587 0.9603 0.9604 1.7350 1.7351 1.7379 1.7380 3.8232 3.8233 3.8283 3.8284 5.6614 5.6615 5.6799 5.6801 6.0177 6.0177 6.0243 6.0244 6.5472 6.5474 6.5717 6.5719 6.8775 6.8777 6.8870 6.8872 7.5023 7.5027 7.5121 7.5126 7.5804 7.5806 7.5919 7.5922 9.0906 9.0907 9.1010 9.1011 9.8634 9.8644 k = 0.9130-0.3573 0.2521 ( 7490 PWs) bands (ev): 0.9848 0.9850 0.9864 0.9865 1.6997 1.6998 1.7022 1.7023 3.8120 3.8121 3.8161 3.8162 5.7053 5.7055 5.7211 5.7212 6.0376 6.0377 6.0477 6.0478 6.5274 6.5275 6.5530 6.5531 6.8425 6.8427 6.8525 6.8527 7.5078 7.5083 7.5173 7.5178 7.5724 7.5727 7.5834 7.5837 9.1272 9.1273 9.1361 9.1362 9.8754 9.8760 k = 0.9348-0.3450 0.2435 ( 7500 PWs) bands (ev): 1.0078 1.0079 1.0090 1.0092 1.6697 1.6699 1.6717 1.6719 3.8034 3.8035 3.8065 3.8066 5.7441 5.7442 5.7568 5.7570 6.0507 6.0509 6.0623 6.0625 6.5157 6.5158 6.5399 6.5399 6.8118 6.8121 6.8215 6.8218 7.5137 7.5141 7.5227 7.5232 7.5649 7.5652 7.5752 7.5754 9.1566 9.1567 9.1636 9.1637 9.8846 9.8860 k = 0.9565-0.3327 0.2348 ( 7508 PWs) bands (ev): 1.0259 1.0260 1.0268 1.0270 1.6466 1.6468 1.6481 1.6483 3.7975 3.7975 3.7995 3.7996 5.7757 5.7758 5.7850 5.7851 6.0582 6.0584 6.0685 6.0687 6.5119 6.5120 6.5312 6.5313 6.7878 6.7881 6.7958 6.7961 7.5197 7.5202 7.5277 7.5282 7.5585 7.5588 7.5674 7.5676 9.1784 9.1785 9.1832 9.1833 9.8925 9.8932 k = 0.9783-0.3204 0.2261 ( 7512 PWs) bands (ev): 1.0376 1.0378 1.0381 1.0383 1.6322 1.6324 1.6329 1.6331 3.7941 3.7942 3.7951 3.7952 5.7976 5.7977 5.8025 5.8027 6.0625 6.0627 6.0686 6.0688 6.5141 6.5142 6.5249 6.5251 6.7730 6.7734 6.7777 6.7781 7.5255 7.5259 7.5308 7.5313 7.5546 7.5548 7.5604 7.5607 9.1921 9.1922 9.1946 9.1947 9.8972 9.8976 k = 1.0000-0.3081 0.2175 ( 7508 PWs) bands (ev): 1.0419 1.0419 1.0421 1.0421 1.6274 1.6274 1.6277 1.6277 3.7933 3.7933 3.7934 3.7934 5.8070 5.8070 5.8071 5.8071 6.0658 6.0658 6.0661 6.0661 6.5192 6.5192 6.5193 6.5193 6.7696 6.7696 6.7700 6.7700 7.5299 7.5299 7.5304 7.5304 7.5554 7.5554 7.5557 7.5557 9.1975 9.1975 9.1976 9.1976 9.8989 9.8991 k = 1.0000-0.3081 0.2175 ( 7508 PWs) bands (ev): 1.0419 1.0419 1.0421 1.0421 1.6274 1.6274 1.6277 1.6277 3.7933 3.7933 3.7934 3.7934 5.8070 5.8070 5.8071 5.8071 6.0658 6.0658 6.0661 6.0661 6.5192 6.5192 6.5193 6.5193 6.7696 6.7696 6.7700 6.7700 7.5299 7.5299 7.5304 7.5304 7.5554 7.5554 7.5557 7.5557 9.1975 9.1975 9.1976 9.1976 9.8988 9.8991 k = 0.9848-0.2902 0.2048 ( 7512 PWs) bands (ev): 1.0315 1.0316 1.0328 1.0330 1.6375 1.6377 1.6391 1.6394 3.7936 3.7938 3.7947 3.7948 5.8065 5.8066 5.8073 5.8075 6.0628 6.0631 6.0668 6.0670 6.5160 6.5161 6.5235 6.5236 6.7682 6.7684 6.7716 6.7718 7.5185 7.5189 7.5262 7.5265 7.5578 7.5581 7.5641 7.5644 9.1926 9.1927 9.1971 9.1972 9.8988 9.9006 k = 0.9697-0.2723 0.1922 ( 7510 PWs) bands (ev): 1.0036 1.0038 1.0061 1.0063 1.6675 1.6678 1.6706 1.6708 3.7956 3.7957 3.7977 3.7978 5.8057 5.8058 5.8074 5.8075 6.0581 6.0583 6.0657 6.0659 6.5139 6.5140 6.5284 6.5285 6.7674 6.7675 6.7739 6.7741 7.5017 7.5021 7.5111 7.5115 7.5670 7.5673 7.5740 7.5743 9.1828 9.1829 9.1915 9.1916 9.9004 9.9018 k = 0.9545-0.2544 0.1796 ( 7526 PWs) bands (ev): 0.9629 0.9631 0.9661 0.9663 1.7131 1.7134 1.7172 1.7174 3.7992 3.7994 3.8023 3.8024 5.8045 5.8047 5.8070 5.8071 6.0522 6.0525 6.0630 6.0632 6.5128 6.5129 6.5333 6.5334 6.7672 6.7673 6.7763 6.7765 7.4825 7.4828 7.4923 7.4927 7.5755 7.5757 7.5823 7.5825 9.1689 9.1690 9.1814 9.1815 9.9037 9.9049 k = 0.9394-0.2365 0.1669 ( 7522 PWs) bands (ev): 0.9137 0.9139 0.9173 0.9175 1.7698 1.7700 1.7745 1.7748 3.8044 3.8046 3.8085 3.8086 5.8028 5.8029 5.8060 5.8061 6.0461 6.0463 6.0595 6.0597 6.5122 6.5123 6.5373 6.5375 6.7677 6.7678 6.7787 6.7788 7.4614 7.4618 7.4713 7.4716 7.5814 7.5817 7.5883 7.5886 9.1522 9.1523 9.1679 9.1680 9.9091 9.9095 k = 0.9242-0.2186 0.1543 ( 7520 PWs) bands (ev): 0.8593 0.8595 0.8632 0.8634 1.8340 1.8342 1.8393 1.8395 3.8111 3.8112 3.8162 3.8163 5.8001 5.8002 5.8041 5.8042 6.0406 6.0408 6.0560 6.0562 6.5115 6.5116 6.5399 6.5400 6.7686 6.7687 6.7806 6.7808 7.4389 7.4393 7.4483 7.4487 7.5843 7.5845 7.5921 7.5923 9.1340 9.1340 9.1523 9.1524 9.9163 9.9173 k = 0.9091-0.2007 0.1417 ( 7512 PWs) bands (ev): 0.8022 0.8024 0.8062 0.8064 1.9035 1.9037 1.9091 1.9093 3.8192 3.8193 3.8252 3.8253 5.7962 5.7963 5.8010 5.8011 6.0366 6.0367 6.0535 6.0537 6.5102 6.5103 6.5404 6.5405 6.7695 6.7696 6.7817 6.7818 7.4151 7.4155 7.4237 7.4241 7.5837 7.5839 7.5935 7.5937 9.1157 9.1157 9.1360 9.1361 9.9253 9.9259 k = 0.8939-0.1828 0.1290 ( 7498 PWs) bands (ev): 0.7437 0.7439 0.7477 0.7479 1.9767 1.9769 1.9825 1.9827 3.8286 3.8287 3.8355 3.8356 5.7909 5.7910 5.7967 5.7968 6.0348 6.0349 6.0529 6.0531 6.5079 6.5080 6.5386 6.5387 6.7696 6.7697 6.7812 6.7813 7.3902 7.3906 7.3977 7.3981 7.5798 7.5799 7.5924 7.5925 9.0988 9.0988 9.1205 9.1205 9.9360 9.9371 k = 0.8788-0.1649 0.1164 ( 7490 PWs) bands (ev): 0.6849 0.6851 0.6888 0.6890 2.0525 2.0527 2.0584 2.0586 3.8392 3.8393 3.8469 3.8470 5.7841 5.7842 5.7912 5.7912 6.0356 6.0357 6.0549 6.0550 6.5043 6.5044 6.5343 6.5343 6.7680 6.7680 6.7784 6.7785 7.3645 7.3650 7.3707 7.3711 7.5727 7.5728 7.5887 7.5888 9.0845 9.0845 9.1070 9.1071 9.9484 9.9504 k = 0.8636-0.1470 0.1038 ( 7492 PWs) bands (ev): 0.6264 0.6266 0.6303 0.6305 2.1302 2.1304 2.1362 2.1363 3.8508 3.8509 3.8593 3.8594 5.7760 5.7760 5.7844 5.7845 6.0392 6.0393 6.0596 6.0597 6.4993 6.4993 6.5276 6.5277 6.7634 6.7634 6.7724 6.7725 7.3383 7.3388 7.3432 7.3437 7.5627 7.5628 7.5827 7.5827 9.0736 9.0737 9.0966 9.0967 9.9623 9.9633 k = 0.8485-0.1291 0.0911 ( 7484 PWs) bands (ev): 0.5688 0.5690 0.5725 0.5728 2.2092 2.2094 2.2152 2.2154 3.8633 3.8634 3.8726 3.8727 5.7668 5.7669 5.7768 5.7768 6.0455 6.0456 6.0670 6.0670 6.4928 6.4929 6.5189 6.5189 6.7546 6.7547 6.7623 6.7624 7.3119 7.3125 7.3159 7.3165 7.5504 7.5505 7.5744 7.5745 9.0668 9.0669 9.0900 9.0901 9.9776 9.9782 k = 0.8333-0.1112 0.0785 ( 7482 PWs) bands (ev): 0.5124 0.5126 0.5160 0.5162 2.2893 2.2894 2.2952 2.2953 3.8766 3.8766 3.8866 3.8867 5.7570 5.7570 5.7686 5.7686 6.0541 6.0542 6.0767 6.0768 6.4851 6.4851 6.5083 6.5083 6.7407 6.7408 6.7474 6.7475 7.2856 7.2861 7.2899 7.2903 7.5362 7.5363 7.5643 7.5644 9.0644 9.0645 9.0876 9.0877 9.9939 9.9946 k = 0.8182-0.0933 0.0659 ( 7476 PWs) bands (ev): 0.4575 0.4577 0.4609 0.4612 2.3699 2.3701 2.3757 2.3759 3.8905 3.8906 3.9011 3.9012 5.7470 5.7470 5.7602 5.7602 6.0642 6.0643 6.0881 6.0882 6.4762 6.4763 6.4962 6.4962 6.7209 6.7210 6.7275 6.7276 7.2598 7.2601 7.2654 7.2657 7.5208 7.5208 7.5528 7.5528 9.0663 9.0664 9.0896 9.0897 10.0111 10.0116 k = 0.8030-0.0754 0.0532 ( 7472 PWs) bands (ev): 0.4042 0.4045 0.4076 0.4078 2.4509 2.4511 2.4565 2.4567 3.9050 3.9050 3.9161 3.9162 5.7370 5.7370 5.7519 5.7519 6.0750 6.0751 6.1001 6.1002 6.4666 6.4666 6.4831 6.4831 6.6951 6.6952 6.7028 6.7029 7.2351 7.2354 7.2424 7.2427 7.5047 7.5047 7.5402 7.5403 9.0723 9.0724 9.0957 9.0958 10.0283 10.0288 k = 0.7879-0.0575 0.0406 ( 7474 PWs) bands (ev): 0.3529 0.3531 0.3561 0.3563 2.5320 2.5322 2.5374 2.5375 3.9199 3.9200 3.9314 3.9315 5.7272 5.7273 5.7438 5.7439 6.0852 6.0853 6.1113 6.1114 6.4563 6.4563 6.4696 6.4697 6.6645 6.6646 6.6740 6.6741 7.2118 7.2120 7.2208 7.2211 7.4884 7.4885 7.5270 7.5271 9.0820 9.0821 9.1057 9.1058 10.0442 10.0446 k = 0.7727-0.0396 0.0280 ( 7480 PWs) bands (ev): 0.3036 0.3038 0.3066 0.3069 2.6130 2.6131 2.6180 2.6181 3.9353 3.9354 3.9471 3.9472 5.7178 5.7178 5.7360 5.7360 6.0931 6.0932 6.1197 6.1198 6.4454 6.4455 6.4570 6.4571 6.6310 6.6311 6.6427 6.6428 7.1898 7.1900 7.2004 7.2006 7.4724 7.4725 7.5134 7.5135 9.0948 9.0949 9.1191 9.1192 10.0580 10.0584 k = 0.7576-0.0217 0.0153 ( 7474 PWs) bands (ev): 0.2564 0.2566 0.2593 0.2595 2.6935 2.6936 2.6981 2.6983 3.9512 3.9513 3.9632 3.9632 5.7085 5.7085 5.7281 5.7282 6.0966 6.0967 6.1229 6.1230 6.4342 6.4343 6.4466 6.4467 6.5975 6.5975 6.6112 6.6112 7.1688 7.1690 7.1807 7.1809 7.4569 7.4570 7.4998 7.4999 9.1101 9.1102 9.1351 9.1352 10.0678 10.0682 k = 0.7424-0.0038 0.0027 ( 7472 PWs) bands (ev): 0.2115 0.2117 0.2142 0.2145 2.7733 2.7734 2.7775 2.7776 3.9676 3.9677 3.9796 3.9797 5.6987 5.6988 5.7197 5.7197 6.0935 6.0936 6.1181 6.1182 6.4230 6.4231 6.4387 6.4388 6.5677 6.5678 6.5822 6.5823 7.1485 7.1487 7.1615 7.1617 7.4421 7.4422 7.4862 7.4863 9.1271 9.1273 9.1531 9.1533 10.0732 10.0733 k = 0.7273 0.0141-0.0099 ( 7464 PWs) bands (ev): 0.1690 0.1692 0.1715 0.1718 2.8521 2.8522 2.8558 2.8559 3.9846 3.9847 3.9966 3.9967 5.6878 5.6878 5.7097 5.7098 6.0822 6.0823 6.1038 6.1039 6.4119 6.4120 6.4325 6.4326 6.5460 6.5461 6.5593 6.5594 7.1287 7.1289 7.1427 7.1429 7.4279 7.4280 7.4727 7.4728 9.1454 9.1455 9.1725 9.1726 10.0745 10.0749 k = 0.7121 0.0320-0.0226 ( 7460 PWs) bands (ev): 0.1288 0.1291 0.1313 0.1315 2.9295 2.9296 2.9327 2.9328 4.0026 4.0027 4.0143 4.0144 5.6742 5.6743 5.6967 5.6967 6.0627 6.0627 6.0807 6.0808 6.3996 6.3997 6.4255 6.4256 6.5359 6.5360 6.5461 6.5462 7.1093 7.1095 7.1242 7.1244 7.4143 7.4144 7.4593 7.4593 9.1641 9.1643 9.1924 9.1926 10.0738 10.0741 k = 0.6970 0.0499-0.0352 ( 7452 PWs) bands (ev): 0.0912 0.0915 0.0935 0.0937 3.0051 3.0052 3.0076 3.0077 4.0217 4.0218 4.0331 4.0331 5.6561 5.6562 5.6784 5.6784 6.0373 6.0374 6.0521 6.0521 6.3853 6.3854 6.4151 6.4151 6.5376 6.5377 6.5453 6.5454 7.0906 7.0908 7.1062 7.1064 7.4011 7.4012 7.4459 7.4459 9.1829 9.1830 9.2123 9.2125 10.0722 10.0724 k = 0.6818 0.0677-0.0478 ( 7446 PWs) bands (ev): 0.0562 0.0564 0.0583 0.0585 3.0783 3.0784 3.0802 3.0803 4.0423 4.0424 4.0533 4.0533 5.6310 5.6310 5.6522 5.6522 6.0102 6.0102 6.0230 6.0231 6.3696 6.3697 6.4007 6.4007 6.5482 6.5483 6.5562 6.5562 7.0728 7.0730 7.0893 7.0895 7.3881 7.3881 7.4323 7.4324 9.2011 9.2012 9.2316 9.2318 10.0705 10.0707 k = 0.6667 0.0856-0.0604 ( 7452 PWs) bands (ev): 0.0238 0.0240 0.0257 0.0260 3.1486 3.1487 3.1497 3.1498 4.0650 4.0650 4.0754 4.0754 5.5965 5.5966 5.6157 5.6158 5.9856 5.9858 5.9984 5.9985 6.3534 6.3535 6.3838 6.3838 6.5645 6.5646 6.5746 6.5747 7.0567 7.0569 7.0740 7.0742 7.3750 7.3750 7.4186 7.4187 9.2183 9.2184 9.2499 9.2500 10.0693 10.0695 k = 0.6515 0.1035-0.0731 ( 7476 PWs) bands (ev): -0.0060 -0.0058 -0.0042 -0.0039 3.2150 3.2151 3.2157 3.2158 4.0901 4.0902 4.0999 4.1000 5.5516 5.5516 5.5682 5.5682 5.9672 5.9674 5.9813 5.9814 6.3373 6.3374 6.3658 6.3659 6.5839 6.5839 6.5966 6.5966 7.0430 7.0432 7.0612 7.0615 7.3616 7.3617 7.4044 7.4045 9.2342 9.2343 9.2666 9.2667 10.0687 10.0688 k = 0.6364 0.1214-0.0857 ( 7470 PWs) bands (ev): -0.0330 -0.0328 -0.0314 -0.0311 3.2767 3.2768 3.2775 3.2777 4.1183 4.1184 4.1275 4.1275 5.4967 5.4968 5.5105 5.5105 5.9564 5.9565 5.9722 5.9723 6.3214 6.3215 6.3475 6.3476 6.6038 6.6039 6.6190 6.6191 7.0327 7.0329 7.0519 7.0522 7.3478 7.3479 7.3897 7.3898 9.2485 9.2486 9.2815 9.2817 10.0688 10.0689 k = 0.6212 0.1393-0.0983 ( 7480 PWs) bands (ev): -0.0573 -0.0571 -0.0558 -0.0556 3.3330 3.3331 3.3344 3.3344 4.1500 4.1501 4.1585 4.1585 5.4340 5.4340 5.4451 5.4451 5.9526 5.9527 5.9699 5.9700 6.3058 6.3060 6.3294 6.3295 6.6224 6.6224 6.6398 6.6399 7.0266 7.0269 7.0470 7.0473 7.3335 7.3335 7.3744 7.3744 9.2611 9.2612 9.2946 9.2947 10.0695 10.0697 k = 0.6061 0.1572-0.1110 ( 7484 PWs) bands (ev): -0.0788 -0.0786 -0.0774 -0.0772 3.3833 3.3834 3.3852 3.3853 4.1855 4.1855 4.1932 4.1933 5.3660 5.3661 5.3748 5.3748 5.9545 5.9545 5.9729 5.9729 6.2907 6.2908 6.3115 6.3116 6.6381 6.6382 6.6574 6.6574 7.0258 7.0260 7.0472 7.0475 7.3185 7.3185 7.3582 7.3583 9.2719 9.2720 9.3056 9.3057 10.0709 10.0710 k = 0.5909 0.1751-0.1236 ( 7490 PWs) bands (ev): -0.0975 -0.0973 -0.0962 -0.0960 3.4272 3.4273 3.4294 3.4295 4.2246 4.2247 4.2316 4.2317 5.2954 5.2955 5.3022 5.3023 5.9605 5.9606 5.9793 5.9794 6.2760 6.2761 6.2943 6.2944 6.6501 6.6502 6.6708 6.6708 7.0303 7.0306 7.0529 7.0532 7.3029 7.3029 7.3413 7.3414 9.2809 9.2810 9.3146 9.3147 10.0726 10.0727 k = 0.5758 0.1930-0.1362 ( 7488 PWs) bands (ev): -0.1134 -0.1132 -0.1122 -0.1120 3.4643 3.4643 3.4666 3.4666 4.2667 4.2668 4.2730 4.2731 5.2247 5.2248 5.2301 5.2302 5.9693 5.9693 5.9880 5.9880 6.2619 6.2620 6.2780 6.2781 6.6583 6.6584 6.6799 6.6800 7.0401 7.0403 7.0635 7.0637 7.2868 7.2869 7.3236 7.3237 9.2882 9.2883 9.3218 9.3219 10.0746 10.0747 k = 0.5606 0.2109-0.1489 ( 7492 PWs) bands (ev): -0.1263 -0.1262 -0.1252 -0.1251 3.4943 3.4944 3.4966 3.4966 4.3104 4.3105 4.3158 4.3159 5.1567 5.1568 5.1612 5.1613 5.9794 5.9795 5.9975 5.9975 6.2489 6.2490 6.2630 6.2631 6.6633 6.6633 6.6853 6.6854 7.0539 7.0542 7.0776 7.0779 7.2707 7.2708 7.3053 7.3054 9.2940 9.2940 9.3273 9.3274 10.0766 10.0767 k = 0.5455 0.2288-0.1615 ( 7494 PWs) bands (ev): -0.1364 -0.1363 -0.1354 -0.1353 3.5175 3.5176 3.5194 3.5195 4.3530 4.3531 4.3574 4.3575 5.0946 5.0947 5.0991 5.0992 5.9896 5.9896 6.0067 6.0067 6.2374 6.2375 6.2499 6.2500 6.6657 6.6658 6.6880 6.6881 7.0704 7.0706 7.0933 7.0935 7.2554 7.2555 7.2868 7.2869 9.2982 9.2983 9.3313 9.3314 10.0785 10.0785 k = 0.5303 0.2467-0.1741 ( 7502 PWs) bands (ev): -0.1437 -0.1436 -0.1427 -0.1426 3.5340 3.5340 3.5354 3.5354 4.3904 4.3905 4.3937 4.3938 5.0430 5.0431 5.0480 5.0481 5.9984 5.9985 6.0143 6.0143 6.2282 6.2283 6.2395 6.2396 6.6667 6.6667 6.6891 6.6891 7.0874 7.0876 7.1075 7.1077 7.2427 7.2427 7.2692 7.2693 9.3012 9.3012 9.3340 9.3340 10.0799 10.0799 k = 0.5152 0.2646-0.1868 ( 7486 PWs) bands (ev): -0.1480 -0.1479 -0.1471 -0.1470 3.5439 3.5439 3.5447 3.5447 4.4170 4.4170 4.4193 4.4193 5.0080 5.0081 5.0136 5.0137 6.0045 6.0046 6.0194 6.0194 6.2223 6.2223 6.2327 6.2328 6.6670 6.6670 6.6893 6.6893 7.1019 7.1021 7.1165 7.1167 7.2351 7.2352 7.2545 7.2545 9.3029 9.3029 9.3356 9.3356 10.0809 10.0809 k = 0.5000 0.2825-0.1994 ( 7490 PWs) bands (ev): -0.1494 -0.1494 -0.1485 -0.1485 3.5473 3.5473 3.5477 3.5477 4.4268 4.4268 4.4286 4.4286 4.9955 4.9955 5.0013 5.0013 6.0068 6.0068 6.0212 6.0212 6.2202 6.2202 6.2304 6.2304 6.6670 6.6670 6.6893 6.6893 7.1087 7.1087 7.1188 7.1188 7.2335 7.2335 7.2478 7.2478 9.3035 9.3035 9.3361 9.3361 10.0812 10.0812 k = 0.5000 0.2825-0.1994 ( 7490 PWs) bands (ev): -0.1494 -0.1494 -0.1485 -0.1485 3.5473 3.5473 3.5477 3.5477 4.4268 4.4268 4.4286 4.4286 4.9955 4.9955 5.0013 5.0013 6.0068 6.0068 6.0212 6.0212 6.2202 6.2202 6.2304 6.2304 6.6670 6.6670 6.6893 6.6893 7.1087 7.1087 7.1188 7.1188 7.2335 7.2335 7.2478 7.2478 9.3035 9.3035 9.3361 9.3361 10.0812 10.0812 k = 0.4783 0.2702-0.1907 ( 7486 PWs) bands (ev): -0.2154 -0.2145 -0.0811 -0.0802 3.4997 3.5000 3.5921 3.5927 4.4156 4.4178 4.4385 4.4400 4.9956 4.9995 5.0018 5.0050 5.9906 6.0048 6.0084 6.0208 6.2053 6.2131 6.2487 6.2591 6.6637 6.6685 6.6848 6.6913 7.1065 7.1096 7.1154 7.1212 7.2325 7.2363 7.2441 7.2525 9.2968 9.3122 9.3298 9.3445 10.0712 10.0901 k = 0.4565 0.2580-0.1821 ( 7500 PWs) bands (ev): -0.2789 -0.2782 -0.0106 -0.0097 3.4493 3.4495 3.6342 3.6349 4.4051 4.4078 4.4503 4.4515 4.9994 5.0061 5.0078 5.0130 5.9607 5.9723 5.9986 6.0089 6.2048 6.2090 6.2837 6.2930 6.6607 6.6664 6.6783 6.6909 7.1037 7.1089 7.1116 7.1219 7.2340 7.2405 7.2421 7.2576 9.2922 9.3229 9.3257 9.3551 10.0599 10.0982 k = 0.4348 0.2457-0.1734 ( 7498 PWs) bands (ev): -0.3400 -0.3393 0.0620 0.0630 3.3961 3.3962 3.6737 3.6746 4.3958 4.3989 4.4620 4.4631 5.0067 5.0138 5.0204 5.0253 5.9213 5.9299 5.9815 5.9903 6.2135 6.2148 6.3174 6.3255 6.6596 6.6612 6.6688 6.6908 7.1007 7.1065 7.1078 7.1207 7.2381 7.2422 7.2457 7.2630 9.2896 9.3237 9.3353 9.3675 10.0471 10.0920 k = 0.4130 0.2334-0.1647 ( 7496 PWs) bands (ev): -0.3986 -0.3979 0.1366 0.1377 3.3402 3.3402 3.7106 3.7117 4.3878 4.3913 4.4735 4.4745 5.0168 5.0243 5.0372 5.0418 5.8771 5.8834 5.9599 5.9676 6.2259 6.2265 6.3442 6.3512 6.6474 6.6540 6.6681 6.6958 7.0980 7.1030 7.1045 7.1178 7.2445 7.2447 7.2518 7.2687 9.2891 9.3238 9.3493 9.3816 10.0324 10.0778 k = 0.3913 0.2211-0.1561 ( 7504 PWs) bands (ev): -0.4545 -0.4539 0.2132 0.2143 3.2815 3.2817 3.7451 3.7464 4.3813 4.3853 4.4848 4.4858 5.0292 5.0370 5.0577 5.0621 5.8318 5.8362 5.9353 5.9420 6.2391 6.2405 6.3606 6.3669 6.6294 6.6328 6.6838 6.7091 7.0961 7.0992 7.1021 7.1136 7.2494 7.2523 7.2593 7.2749 9.2904 9.3258 9.3647 9.3972 10.0159 10.0619 k = 0.3696 0.2088-0.1474 ( 7496 PWs) bands (ev): -0.5078 -0.5072 0.2915 0.2927 3.2203 3.2206 3.7773 3.7787 4.3764 4.3808 4.4961 4.4972 5.0432 5.0515 5.0815 5.0857 5.7875 5.7907 5.9082 5.9139 6.2523 6.2537 6.3665 6.3721 6.6053 6.6056 6.7079 6.7307 7.0941 7.0971 7.1008 7.1095 7.2555 7.2605 7.2688 7.2822 9.2936 9.3296 9.3811 9.4139 9.9976 10.0442 k = 0.3478 0.1965-0.1387 ( 7496 PWs) bands (ev): -0.5583 -0.5578 0.3715 0.3727 3.1566 3.1571 3.8072 3.8088 4.3730 4.3778 4.5076 4.5090 5.0583 5.0670 5.1078 5.1119 5.7462 5.7483 5.8785 5.8834 6.2641 6.2644 6.3643 6.3688 6.5723 6.5767 6.7376 6.7580 7.0918 7.0983 7.1004 7.1071 7.2627 7.2690 7.2799 7.2907 9.2983 9.3351 9.3982 9.4315 9.9776 10.0246 k = 0.3261 0.1843-0.1300 ( 7504 PWs) bands (ev): -0.6061 -0.6055 0.4530 0.4543 3.0906 3.0912 3.8349 3.8368 4.3711 4.3762 4.5199 4.5215 5.0738 5.0829 5.1358 5.1397 5.7091 5.7104 5.8463 5.8503 6.2713 6.2732 6.3575 6.3603 6.5348 6.5438 6.7695 6.7875 7.0906 7.0994 7.1024 7.1090 7.2706 7.2784 7.2919 7.3005 9.3047 9.3421 9.4158 9.4496 9.9559 10.0034 k = 0.3043 0.1720-0.1214 ( 7506 PWs) bands (ev): -0.6510 -0.6505 0.5360 0.5373 3.0225 3.0233 3.8605 3.8625 4.3705 4.3759 4.5332 4.5352 5.0891 5.0986 5.1646 5.1683 5.6773 5.6779 5.8113 5.8146 6.2726 6.2783 6.3493 6.3496 6.4943 6.5082 6.8003 6.8161 7.0912 7.0990 7.1095 7.1153 7.2793 7.2893 7.3043 7.3116 9.3125 9.3506 9.4336 9.4680 9.9328 9.9806 k = 0.2826 0.1597-0.1127 ( 7498 PWs) bands (ev): -0.6929 -0.6925 0.6201 0.6215 2.9524 2.9533 3.8839 3.8861 4.3709 4.3765 4.5481 4.5503 5.1037 5.1134 5.1934 5.1969 5.6517 5.6517 5.7733 5.7759 6.2668 6.2777 6.3390 6.3415 6.4529 6.4724 6.8279 6.8415 7.0938 7.1004 7.1199 7.1249 7.2889 7.3019 7.3168 7.3239 9.3217 9.3604 9.4512 9.4864 9.9084 9.9564 k = 0.2609 0.1474-0.1040 ( 7500 PWs) bands (ev): -0.7320 -0.7316 0.7052 0.7067 2.8804 2.8814 3.9051 3.9075 4.3722 4.3779 4.5648 4.5674 5.1170 5.1270 5.2214 5.2246 5.6325 5.6329 5.7325 5.7345 6.2525 6.2688 6.3300 6.3351 6.4139 6.4387 6.8512 6.8629 7.0985 7.1042 7.1328 7.1372 7.2994 7.3156 7.3302 7.3378 9.3322 9.3716 9.4682 9.5045 9.8831 9.9304 k = 0.2391 0.1351-0.0954 ( 7497 PWs) bands (ev): -0.7681 -0.7677 0.7912 0.7927 2.8067 2.8079 3.9242 3.9268 4.3740 4.3798 4.5837 4.5867 5.1289 5.1389 5.2479 5.2509 5.6207 5.6213 5.6888 5.6904 6.2286 6.2485 6.3233 6.3301 6.3811 6.4097 6.8704 6.8803 7.1054 7.1104 7.1473 7.1510 7.3101 7.3284 7.3465 7.3537 9.3441 9.3840 9.4839 9.5219 9.8568 9.8966 k = 0.2174 0.1228-0.0867 ( 7501 PWs) bands (ev): -0.8011 -0.8008 0.8778 0.8794 2.7316 2.7329 3.9412 3.9438 4.3762 4.3819 4.6050 4.6082 5.1394 5.1493 5.2724 5.2751 5.6161 5.6167 5.6428 5.6441 6.1954 6.2156 6.3194 6.3269 6.3565 6.3857 6.8861 6.8944 7.1142 7.1189 7.1620 7.1651 7.3203 7.3385 7.3672 7.3724 9.3571 9.3976 9.4970 9.5376 9.8123 9.8298 k = 0.1957 0.1106-0.0780 ( 7497 PWs) bands (ev): -0.8311 -0.8308 0.9647 0.9663 2.6553 2.6567 3.9562 3.9587 4.3784 4.3839 4.6288 4.6322 5.1487 5.1582 5.2945 5.2969 5.5943 5.5955 5.6189 5.6193 6.1549 6.1735 6.3182 6.3257 6.3378 6.3655 6.8992 6.9062 7.1248 7.1295 7.1760 7.1784 7.3290 7.3462 7.3913 7.3942 9.3714 9.4123 9.5046 9.5493 9.7331 9.7562 k = 0.1739 0.0983-0.0694 ( 7489 PWs) bands (ev): -0.8580 -0.8578 1.0515 1.0532 2.5780 2.5795 3.9691 3.9716 4.3805 4.3858 4.6549 4.6584 5.1573 5.1663 5.3141 5.3161 5.5451 5.5462 5.6272 5.6272 6.1102 6.1267 6.3185 6.3226 6.3259 6.3476 6.9106 6.9165 7.1369 7.1418 7.1885 7.1903 7.3358 7.3518 7.4176 7.4186 9.3867 9.4278 9.5005 9.5482 9.6682 9.6962 k = 0.1522 0.0860-0.0607 ( 7487 PWs) bands (ev): -0.8819 -0.8816 1.1379 1.1395 2.5003 2.5019 3.9801 3.9825 4.3823 4.3872 4.6831 4.6867 5.1656 5.1739 5.3311 5.3327 5.4953 5.4964 5.6399 5.6406 6.0636 6.0784 6.3055 6.3224 6.3231 6.3356 6.9209 6.9259 7.1501 7.1554 7.1995 7.2005 7.3408 7.3555 7.4444 7.4448 9.4030 9.4437 9.4753 9.5149 9.6386 9.6597 k = 0.1304 0.0737-0.0520 ( 7465 PWs) bands (ev): -0.9025 -0.9023 1.2230 1.2247 2.4227 2.4243 3.9894 3.9915 4.3838 4.3882 4.7131 4.7166 5.1740 5.1814 5.3453 5.3467 5.4460 5.4470 5.6563 5.6579 6.0172 6.0308 6.2902 6.3076 6.3273 6.3359 6.9305 6.9346 7.1639 7.1696 7.2089 7.2091 7.3440 7.3574 7.4706 7.4718 9.4200 9.4299 9.4470 9.4694 9.6385 9.6479 k = 0.1087 0.0614-0.0433 ( 7447 PWs) bands (ev): -0.9201 -0.9199 1.3061 1.3077 2.3461 2.3477 3.9970 3.9989 4.3850 4.3888 4.7439 4.7473 5.1826 5.1890 5.3567 5.3581 5.3985 5.3993 5.6752 5.6779 5.9724 5.9851 6.2752 6.2905 6.3321 6.3393 6.9394 6.9427 7.1776 7.1838 7.2161 7.2167 7.3456 7.3577 7.4957 7.4973 9.3761 9.3904 9.4382 9.4812 9.6468 9.6496 k = 0.0870 0.0491-0.0347 ( 7447 PWs) bands (ev): -0.9344 -0.9343 1.3856 1.3871 2.2721 2.2736 4.0030 4.0046 4.3858 4.3890 4.7746 4.7777 5.1910 5.1964 5.3516 5.3541 5.3675 5.3682 5.6957 5.6997 5.9304 5.9425 6.2613 6.2740 6.3369 6.3428 6.9473 6.9499 7.1907 7.1971 7.2218 7.2232 7.3460 7.3565 7.5186 7.5203 9.3248 9.3343 9.4567 9.4978 9.6556 9.6562 k = 0.0652 0.0369-0.0260 ( 7449 PWs) bands (ev): -0.9456 -0.9455 1.4589 1.4603 2.2031 2.2045 4.0076 4.0089 4.3865 4.3889 4.8034 4.8060 5.1989 5.2030 5.3129 5.3143 5.3741 5.3742 5.7171 5.7224 5.8921 5.9037 6.2494 6.2592 6.3413 6.3458 6.9540 6.9559 7.2023 7.2086 7.2263 7.2282 7.3457 7.3541 7.5381 7.5396 9.2810 9.2872 9.4753 9.5132 9.6554 9.6644 k = 0.0435 0.0246-0.0173 ( 7447 PWs) bands (ev): -0.9536 -0.9535 1.5216 1.5228 2.1437 2.1448 4.0109 4.0117 4.3870 4.3886 4.8279 4.8299 5.2054 5.2083 5.2808 5.2818 5.3790 5.3790 5.7387 5.7451 5.8586 5.8693 6.2404 6.2472 6.3449 6.3480 6.9593 6.9605 7.2118 7.2171 7.2299 7.2320 7.3452 7.3512 7.5531 7.5542 9.2480 9.2517 9.4935 9.5247 9.6429 9.6694 k = 0.0217 0.0123-0.0087 ( 7443 PWs) bands (ev): -0.9584 -0.9584 1.5662 1.5669 2.1014 2.1021 4.0129 4.0134 4.3874 4.3882 4.8451 4.8461 5.2099 5.2114 5.2596 5.2601 5.3818 5.3819 5.7594 5.7656 5.8320 5.8404 6.2354 6.2388 6.3475 6.3490 6.9626 6.9633 7.2183 7.2214 7.2329 7.2342 7.3452 7.3484 7.5627 7.5633 9.2276 9.2294 9.5102 9.5287 9.6378 9.6574 k = 0.0000 0.0000 0.0000 ( 7443 PWs) bands (ev): -0.9600 -0.9600 1.5830 1.5830 2.0858 2.0858 4.0138 4.0138 4.3878 4.3878 4.8516 4.8516 5.2120 5.2120 5.2522 5.2522 5.3828 5.3828 5.7735 5.7735 5.8228 5.8228 6.2348 6.2348 6.3489 6.3489 6.9640 6.9640 7.2217 7.2217 7.2346 7.2346 7.3462 7.3462 7.5661 7.5661 9.2213 9.2213 9.5231 9.5231 9.6434 9.6434 k = 0.0000 0.0000 0.0000 ( 7443 PWs) bands (ev): -0.9600 -0.9600 1.5830 1.5830 2.0858 2.0858 4.0138 4.0138 4.3878 4.3878 4.8516 4.8516 5.2120 5.2120 5.2522 5.2522 5.3828 5.3828 5.7735 5.7735 5.8228 5.8228 6.2348 6.2348 6.3489 6.3489 6.9640 6.9640 7.2217 7.2217 7.2346 7.2346 7.3462 7.3462 7.5661 7.5661 9.2213 9.2213 9.5231 9.5231 9.6434 9.6434 k = 0.0000 0.0152 0.0216 ( 7443 PWs) bands (ev): -0.9584 -0.9584 1.5838 1.5838 2.0863 2.0863 4.0130 4.0130 4.3826 4.3826 4.8319 4.8319 5.2144 5.2144 5.2515 5.2515 5.4023 5.4023 5.7784 5.7784 5.8192 5.8192 6.2354 6.2354 6.3499 6.3499 6.9620 6.9620 7.2213 7.2213 7.2349 7.2349 7.3472 7.3472 7.5681 7.5681 9.2173 9.2174 9.5202 9.5202 9.6436 9.6436 k = 0.0000 0.0304 0.0431 ( 7443 PWs) bands (ev): -0.9538 -0.9538 1.5861 1.5861 2.0876 2.0876 4.0106 4.0106 4.3672 4.3672 4.7797 4.7797 5.2214 5.2214 5.2495 5.2495 5.4540 5.4540 5.7915 5.7915 5.8093 5.8094 6.2372 6.2372 6.3529 6.3529 6.9562 6.9562 7.2201 7.2201 7.2359 7.2359 7.3502 7.3502 7.5739 7.5739 9.2058 9.2059 9.5117 9.5117 9.6444 9.6444 k = 0.0000 0.0456 0.0647 ( 7449 PWs) bands (ev): -0.9460 -0.9460 1.5900 1.5900 2.0898 2.0898 4.0066 4.0066 4.3427 4.3427 4.7076 4.7076 5.2321 5.2321 5.2464 5.2464 5.5254 5.5254 5.7862 5.7862 5.8198 5.8198 6.2402 6.2402 6.3579 6.3579 6.9470 6.9470 7.2177 7.2177 7.2378 7.2378 7.3550 7.3550 7.5832 7.5832 9.1877 9.1877 9.4978 9.4978 9.6458 9.6458 k = 0.0000 0.0608 0.0862 ( 7441 PWs) bands (ev): -0.9351 -0.9351 1.5953 1.5953 2.0927 2.0927 4.0008 4.0008 4.3104 4.3104 4.6247 4.6247 5.2400 5.2400 5.2484 5.2484 5.6071 5.6071 5.7610 5.7610 5.8515 5.8515 6.2445 6.2445 6.3647 6.3647 6.9350 6.9350 7.2142 7.2142 7.2407 7.2407 7.3615 7.3615 7.5954 7.5954 9.1641 9.1641 9.4790 9.4790 9.6477 9.6480 k = 0.0000 0.0761 0.1078 ( 7445 PWs) bands (ev): -0.9212 -0.9212 1.6022 1.6022 2.0964 2.0964 3.9929 3.9929 4.2721 4.2721 4.5361 4.5361 5.2357 5.2357 5.2647 5.2647 5.6922 5.6922 5.7299 5.7300 5.8910 5.8910 6.2502 6.2502 6.3731 6.3731 6.9209 6.9209 7.2095 7.2096 7.2445 7.2445 7.3695 7.3695 7.6100 7.6100 9.1366 9.1367 9.4561 9.4561 9.6396 9.6473 k = 0.0000 0.0913 0.1293 ( 7451 PWs) bands (ev): -0.9042 -0.9042 1.6105 1.6105 2.1006 2.1006 3.9828 3.9828 4.2291 4.2291 4.4446 4.4446 5.2301 5.2301 5.2844 5.2844 5.6871 5.6871 5.7848 5.7849 5.9365 5.9365 6.2572 6.2572 6.3827 6.3827 6.9056 6.9056 7.2039 7.2039 7.2491 7.2491 7.3788 7.3788 7.6264 7.6264 9.1070 9.1070 9.4300 9.4300 9.6268 9.6273 k = 0.0000 0.1065 0.1509 ( 7459 PWs) bands (ev): -0.8842 -0.8842 1.6203 1.6203 2.1052 2.1052 3.9702 3.9702 4.1829 4.1829 4.3518 4.3518 5.2243 5.2243 5.3063 5.3063 5.6423 5.6423 5.8737 5.8737 5.9866 5.9866 6.2656 6.2656 6.3932 6.3933 6.8899 6.8899 7.1974 7.1974 7.2541 7.2541 7.3891 7.3891 7.6438 7.6438 9.0766 9.0767 9.4016 9.4016 9.6144 9.6144 k = 0.0000 0.1217 0.1724 ( 7451 PWs) bands (ev): -0.8612 -0.8612 1.6314 1.6314 2.1100 2.1100 3.9548 3.9548 4.1348 4.1348 4.2586 4.2586 5.2188 5.2188 5.3304 5.3304 5.5920 5.5920 5.9618 5.9619 6.0399 6.0399 6.2753 6.2753 6.4043 6.4043 6.8749 6.8749 7.1902 7.1902 7.2593 7.2593 7.4003 7.4003 7.6618 7.6618 9.0472 9.0472 9.3720 9.3721 9.6033 9.6033 k = 0.0000 0.1369 0.1940 ( 7452 PWs) bands (ev): -0.8352 -0.8352 1.6438 1.6438 2.1149 2.1149 3.9362 3.9362 4.0858 4.0858 4.1658 4.1658 5.2141 5.2141 5.3566 5.3566 5.5370 5.5370 6.0478 6.0478 6.0951 6.0951 6.2864 6.2864 6.4154 6.4154 6.8614 6.8614 7.1826 7.1826 7.2646 7.2646 7.4121 7.4121 7.6799 7.6799 9.0200 9.0200 9.3423 9.3423 9.5943 9.5944 k = 0.0000 0.1521 0.2155 ( 7448 PWs) bands (ev): -0.8063 -0.8063 1.6574 1.6574 2.1196 2.1196 3.9143 3.9143 4.0368 4.0368 4.0740 4.0740 5.2104 5.2104 5.3846 5.3846 5.4783 5.4783 6.1304 6.1304 6.1512 6.1512 6.2987 6.2987 6.4261 6.4261 6.8504 6.8504 7.1750 7.1750 7.2697 7.2697 7.4244 7.4244 7.6978 7.6978 8.9963 8.9964 9.3132 9.3132 9.5883 9.5883 k = 0.0000 0.1673 0.2371 ( 7458 PWs) bands (ev): -0.7746 -0.7746 1.6723 1.6723 2.1239 2.1239 3.8885 3.8885 3.9800 3.9800 3.9920 3.9920 5.2083 5.2083 5.4087 5.4087 5.4222 5.4222 6.2023 6.2024 6.2131 6.2132 6.3123 6.3123 6.4357 6.4357 6.8427 6.8427 7.1677 7.1677 7.2742 7.2742 7.4369 7.4369 7.7150 7.7150 8.9774 8.9774 9.2858 9.2858 9.5856 9.5856 k = 0.0000 0.1825 0.2586 ( 7460 PWs) bands (ev): -0.7400 -0.7400 1.6881 1.6881 2.1274 2.1274 3.8586 3.8586 3.8924 3.8925 3.9442 3.9442 5.2080 5.2080 5.3502 5.3502 5.4482 5.4482 6.2563 6.2564 6.2862 6.2862 6.3271 6.3271 6.4439 6.4439 6.8391 6.8391 7.1613 7.1613 7.2782 7.2782 7.4495 7.4495 7.7314 7.7314 8.9640 8.9640 9.2608 9.2608 9.5868 9.5868 k = 0.0000 0.1977 0.2802 ( 7460 PWs) bands (ev): -0.7026 -0.7026 1.7050 1.7050 2.1298 2.1298 3.8028 3.8028 3.8267 3.8267 3.9005 3.9005 5.2094 5.2094 5.2840 5.2840 5.4823 5.4823 6.3052 6.3053 6.3423 6.3423 6.3561 6.3561 6.4504 6.4504 6.8400 6.8400 7.1565 7.1565 7.2813 7.2813 7.4621 7.4621 7.7470 7.7470 8.9569 8.9569 9.2389 9.2389 9.5920 9.5920 k = 0.0000 0.2130 0.3017 ( 7468 PWs) bands (ev): -0.6626 -0.6626 1.7226 1.7226 2.1307 2.1307 3.7169 3.7169 3.7884 3.7884 3.8600 3.8600 5.2048 5.2049 5.2244 5.2245 5.5184 5.5184 6.3488 6.3488 6.3596 6.3596 6.4191 6.4191 6.4554 6.4554 6.8457 6.8457 7.1540 7.1540 7.2837 7.2837 7.4747 7.4747 7.7616 7.7617 8.9565 8.9566 9.2208 9.2208 9.6013 9.6014 k = 0.0000 0.2282 0.3233 ( 7480 PWs) bands (ev): -0.6200 -0.6200 1.7410 1.7410 2.1300 2.1300 3.6323 3.6323 3.7467 3.7467 3.8231 3.8231 5.1435 5.1435 5.2233 5.2233 5.5564 5.5564 6.3773 6.3773 6.3859 6.3859 6.4577 6.4577 6.4771 6.4771 6.8561 6.8561 7.1548 7.1548 7.2854 7.2854 7.4871 7.4871 7.7756 7.7756 8.9631 8.9632 9.2070 9.2070 9.6146 9.6146 k = 0.0000 0.2434 0.3448 ( 7472 PWs) bands (ev): -0.5748 -0.5748 1.7599 1.7599 2.1271 2.1271 3.5497 3.5497 3.7011 3.7011 3.7903 3.7904 5.0744 5.0744 5.2322 5.2322 5.5962 5.5962 6.3959 6.3959 6.4149 6.4149 6.4608 6.4608 6.5266 6.5266 6.8706 6.8706 7.1595 7.1595 7.2869 7.2869 7.4993 7.4993 7.7891 7.7891 8.9765 8.9765 9.1979 9.1979 9.6315 9.6316 k = 0.0000 0.2586 0.3664 ( 7464 PWs) bands (ev): -0.5272 -0.5272 1.7792 1.7792 2.1219 2.1219 3.4692 3.4692 3.6518 3.6518 3.7622 3.7622 5.0051 5.0051 5.2441 5.2441 5.6375 5.6375 6.4150 6.4151 6.4351 6.4352 6.4634 6.4634 6.5689 6.5689 6.8887 6.8887 7.1686 7.1686 7.2886 7.2886 7.5114 7.5114 7.8024 7.8025 8.9959 8.9959 9.1938 9.1938 9.6516 9.6516 k = 0.0000 0.2738 0.3879 ( 7448 PWs) bands (ev): -0.4773 -0.4773 1.7986 1.7986 2.1140 2.1140 3.3910 3.3910 3.5989 3.5989 3.7390 3.7390 4.9364 4.9365 5.2586 5.2586 5.6802 5.6802 6.4343 6.4343 6.4465 6.4465 6.4667 6.4667 6.6032 6.6032 6.9097 6.9097 7.1824 7.1824 7.2912 7.2912 7.5232 7.5232 7.8161 7.8161 9.0206 9.0206 9.1946 9.1946 9.6740 9.6741 k = 0.0000 0.2890 0.4095 ( 7450 PWs) bands (ev): -0.4251 -0.4251 1.8181 1.8181 2.1032 2.1032 3.3152 3.3152 3.5427 3.5427 3.7212 3.7212 4.8691 4.8691 5.2754 5.2754 5.7238 5.7238 6.4490 6.4491 6.4536 6.4536 6.4715 6.4715 6.6291 6.6291 6.9327 6.9327 7.2005 7.2005 7.2952 7.2952 7.5349 7.5349 7.8305 7.8305 9.0492 9.0492 9.2003 9.2003 9.6981 9.6982 k = 0.0000 0.3042 0.4310 ( 7446 PWs) bands (ev): -0.3709 -0.3709 1.8373 1.8373 2.0893 2.0893 3.2420 3.2420 3.4835 3.4835 3.7089 3.7089 4.8037 4.8037 5.2945 5.2945 5.7680 5.7680 6.4463 6.4463 6.4651 6.4651 6.4833 6.4834 6.6467 6.6467 6.9571 6.9571 7.2222 7.2222 7.3012 7.3012 7.5465 7.5465 7.8462 7.8462 9.0801 9.0801 9.2104 9.2104 9.7229 9.7230 k = 0.0000 0.3194 0.4526 ( 7438 PWs) bands (ev): -0.3147 -0.3147 1.8560 1.8560 2.0724 2.0724 3.1714 3.1715 3.4216 3.4216 3.7022 3.7022 4.7407 4.7407 5.3156 5.3156 5.8121 5.8121 6.4362 6.4362 6.4724 6.4725 6.5022 6.5022 6.6562 6.6562 6.9820 6.9820 7.2466 7.2466 7.3096 7.3096 7.5580 7.5580 7.8638 7.8638 9.1115 9.1115 9.2242 9.2242 9.7471 9.7472 k = 0.0000 0.3346 0.4741 ( 7442 PWs) bands (ev): -0.2568 -0.2568 1.8739 1.8739 2.0525 2.0525 3.1038 3.1038 3.3575 3.3575 3.7013 3.7013 4.6806 4.6806 5.3385 5.3385 5.8553 5.8553 6.4212 6.4212 6.4805 6.4806 6.5228 6.5229 6.6582 6.6582 7.0070 7.0070 7.2725 7.2725 7.3205 7.3205 7.5696 7.5696 7.8839 7.8839 9.1411 9.1412 9.2403 9.2403 9.7690 9.7690 k = 0.0000 0.3498 0.4957 ( 7442 PWs) bands (ev): -0.1972 -0.1972 1.8907 1.8907 2.0296 2.0296 3.0392 3.0392 3.2914 3.2914 3.7059 3.7059 4.6240 4.6240 5.3630 5.3631 5.8961 5.8961 6.4037 6.4037 6.4906 6.4906 6.5439 6.5439 6.6534 6.6535 7.0314 7.0314 7.2990 7.2990 7.3338 7.3338 7.5813 7.5813 7.9070 7.9070 9.1669 9.1669 9.2572 9.2572 9.7841 9.7842 k = 0.0000 0.3651 0.5172 ( 7450 PWs) bands (ev): -0.1363 -0.1363 1.9062 1.9062 2.0040 2.0040 2.9777 2.9777 3.2237 3.2237 3.7159 3.7159 4.5713 4.5713 5.3890 5.3890 5.9326 5.9326 6.3864 6.3864 6.5029 6.5029 6.5648 6.5648 6.6430 6.6430 7.0547 7.0547 7.3251 7.3252 7.3492 7.3492 7.5932 7.5932 7.9337 7.9337 9.1863 9.1863 9.2725 9.2726 9.7697 9.7699 k = 0.0000 0.3803 0.5388 ( 7448 PWs) bands (ev): -0.0742 -0.0742 1.9200 1.9200 1.9759 1.9759 2.9197 2.9197 3.1549 3.1549 3.7310 3.7310 4.5232 4.5232 5.4161 5.4162 5.9619 5.9619 6.3731 6.3731 6.5174 6.5174 6.5854 6.5854 6.6279 6.6279 7.0767 7.0767 7.3500 7.3501 7.3666 7.3667 7.6055 7.6055 7.9643 7.9643 9.1969 9.1970 9.2838 9.2839 9.7215 9.7215 k = 0.0000 0.3955 0.5603 ( 7464 PWs) bands (ev): -0.0111 -0.0111 1.9310 1.9310 1.9463 1.9463 2.8652 2.8652 3.0851 3.0851 3.7510 3.7510 4.4801 4.4801 5.4444 5.4444 5.9804 5.9804 6.3678 6.3678 6.5342 6.5342 6.6053 6.6053 6.6092 6.6092 7.0969 7.0969 7.3729 7.3729 7.3860 7.3860 7.6182 7.6182 7.9992 7.9992 9.1966 9.1967 9.2892 9.2893 9.6719 9.6719 k = 0.0000 0.4107 0.5819 ( 7480 PWs) bands (ev): 0.0527 0.0527 1.9121 1.9121 1.9426 1.9426 2.8145 2.8145 3.0149 3.0149 3.7755 3.7755 4.4424 4.4424 5.4735 5.4735 5.9850 5.9850 6.3739 6.3739 6.5529 6.5529 6.5876 6.5876 6.6248 6.6248 7.1153 7.1153 7.3935 7.3936 7.4064 7.4065 7.6314 7.6314 8.0385 8.0385 9.1834 9.1835 9.2879 9.2880 9.6261 9.6261 k = 0.0000 0.4259 0.6034 ( 7476 PWs) bands (ev): 0.1168 0.1168 1.8784 1.8784 1.9495 1.9495 2.7678 2.7678 2.9444 2.9444 3.8041 3.8041 4.4105 4.4105 5.5034 5.5034 5.9751 5.9751 6.3924 6.3924 6.5631 6.5631 6.5745 6.5745 6.6431 6.6432 7.1319 7.1319 7.4128 7.4129 7.4266 7.4266 7.6453 7.6453 8.0823 8.0823 9.1563 9.1563 9.2807 9.2808 9.5853 9.5853 k = 0.0000 0.4411 0.6250 ( 7472 PWs) bands (ev): 0.1810 0.1810 1.8432 1.8432 1.9541 1.9541 2.7254 2.7254 2.8740 2.8740 3.8365 3.8365 4.3848 4.3848 5.5340 5.5340 5.9527 5.9527 6.4215 6.4215 6.5390 6.5390 6.5961 6.5961 6.6604 6.6604 7.1467 7.1467 7.4311 7.4312 7.4453 7.4454 7.6598 7.6598 8.1304 8.1304 9.1155 9.1155 9.2699 9.2699 9.5492 9.5492 k = 0.0000 0.4563 0.6465 ( 7472 PWs) bands (ev): 0.2448 0.2448 1.8069 1.8069 1.9559 1.9559 2.6876 2.6876 2.8040 2.8040 3.8722 3.8722 4.3657 4.3657 5.5652 5.5652 5.9209 5.9209 6.4579 6.4579 6.5138 6.5138 6.6192 6.6193 6.6764 6.6764 7.1599 7.1599 7.4486 7.4486 7.4620 7.4621 7.6751 7.6751 8.1827 8.1827 9.0626 9.0626 9.2575 9.2575 9.5165 9.5165 k = 0.0000 0.4715 0.6681 ( 7464 PWs) bands (ev): 0.3080 0.3080 1.7698 1.7698 1.9547 1.9547 2.6546 2.6546 2.7347 2.7347 3.9109 3.9109 4.3532 4.3532 5.5969 5.5969 5.8828 5.8828 6.4858 6.4859 6.5015 6.5015 6.6431 6.6431 6.6910 6.6911 7.1717 7.1717 7.4649 7.4650 7.4764 7.4764 7.6911 7.6911 8.2388 8.2388 8.9998 8.9998 9.2456 9.2456 9.4857 9.4857 k = 0.0000 0.4867 0.6897 ( 7472 PWs) bands (ev): 0.3699 0.3699 1.7323 1.7323 1.9507 1.9507 2.6263 2.6263 2.6668 2.6668 3.9521 3.9521 4.3476 4.3476 5.6290 5.6290 5.8406 5.8406 6.4620 6.4620 6.5437 6.5437 6.6670 6.6670 6.7042 6.7043 7.1824 7.1824 7.4799 7.4800 7.4882 7.4883 7.7077 7.7077 8.2984 8.2984 8.9293 8.9294 9.2355 9.2355 9.4557 9.4557 k = 0.0000 0.5020 0.7112 ( 7472 PWs) bands (ev): 0.4303 0.4303 1.6946 1.6946 1.9437 1.9437 2.5929 2.5929 2.6106 2.6107 3.9954 3.9954 4.3488 4.3488 5.6616 5.6616 5.7958 5.7958 6.4373 6.4373 6.5881 6.5881 6.6903 6.6904 6.7160 6.7160 7.1922 7.1922 7.4922 7.4922 7.4984 7.4985 7.7249 7.7249 8.3611 8.3611 8.8530 8.8530 9.2284 9.2284 9.4258 9.4258 k = 0.0000 0.5172 0.7328 ( 7452 PWs) bands (ev): 0.4887 0.4887 1.6569 1.6569 1.9341 1.9341 2.5302 2.5302 2.5911 2.5911 4.0403 4.0403 4.3569 4.3569 5.6942 5.6942 5.7501 5.7501 6.4134 6.4134 6.6323 6.6323 6.7123 6.7123 6.7266 6.7266 7.2013 7.2013 7.4991 7.4992 7.5090 7.5090 7.7425 7.7425 8.4263 8.4263 8.7723 8.7723 9.2249 9.2250 9.3958 9.3958 k = 0.0000 0.5324 0.7543 ( 7468 PWs) bands (ev): 0.5445 0.5445 1.6193 1.6193 1.9218 1.9218 2.4658 2.4658 2.5810 2.5810 4.0864 4.0864 4.3716 4.3716 5.7010 5.7010 5.7302 5.7302 6.3906 6.3906 6.6747 6.6747 6.7311 6.7312 6.7377 6.7378 7.2097 7.2097 7.5013 7.5013 7.5192 7.5192 7.7603 7.7603 8.4935 8.4935 8.6885 8.6885 9.2256 9.2256 9.3659 9.3659 k = 0.0000 0.5476 0.7759 ( 7474 PWs) bands (ev): 0.5974 0.5974 1.5822 1.5822 1.9073 1.9073 2.4026 2.4026 2.5780 2.5780 4.1330 4.1330 4.3929 4.3929 5.6559 5.6559 5.7629 5.7629 6.3691 6.3691 6.7116 6.7117 6.7455 6.7456 6.7531 6.7532 7.2177 7.2177 7.4995 7.4995 7.5275 7.5275 7.7780 7.7780 8.5600 8.5600 8.6046 8.6046 9.2303 9.2304 9.3363 9.3364 k = 0.0000 0.5628 0.7974 ( 7476 PWs) bands (ev): 0.6469 0.6469 1.5456 1.5456 1.8908 1.8908 2.3412 2.3412 2.5820 2.5820 4.1794 4.1794 4.4205 4.4205 5.6111 5.6111 5.7970 5.7970 6.3491 6.3491 6.7321 6.7321 6.7660 6.7661 6.7723 6.7724 7.2252 7.2252 7.4940 7.4940 7.5336 7.5336 7.7953 7.7953 8.5123 8.5123 8.6344 8.6344 9.2387 9.2388 9.3079 9.3081 k = 0.0000 0.5780 0.8190 ( 7484 PWs) bands (ev): 0.6927 0.6927 1.5096 1.5096 1.8726 1.8726 2.2816 2.2816 2.5932 2.5932 4.2250 4.2250 4.4540 4.4540 5.5681 5.5681 5.8315 5.8315 6.3307 6.3307 6.7387 6.7387 6.7779 6.7779 6.8060 6.8061 7.2322 7.2322 7.4849 7.4850 7.5367 7.5367 7.8117 7.8118 8.4245 8.4245 8.7043 8.7043 9.2481 9.2483 9.2831 9.2833 k = 0.0000 0.5932 0.8405 ( 7474 PWs) bands (ev): 0.7345 0.7345 1.4745 1.4745 1.8531 1.8531 2.2241 2.2241 2.6117 2.6117 4.2686 4.2686 4.4931 4.4931 5.5282 5.5282 5.8663 5.8663 6.3140 6.3140 6.7408 6.7408 6.7847 6.7847 6.8407 6.8407 7.2388 7.2388 7.4727 7.4727 7.5365 7.5365 7.8269 7.8269 8.3365 8.3365 8.7746 8.7746 9.2428 9.2429 9.2776 9.2778 k = 0.0000 0.6084 0.8621 ( 7490 PWs) bands (ev): 0.7723 0.7723 1.4402 1.4402 1.8327 1.8327 2.1688 2.1688 2.6375 2.6375 4.3091 4.3091 4.5375 4.5375 5.4924 5.4924 5.9013 5.9013 6.2992 6.2992 6.7404 6.7404 6.7864 6.7864 6.8732 6.8732 7.2449 7.2449 7.4577 7.4577 7.5322 7.5322 7.8403 7.8403 8.2498 8.2498 8.8443 8.8443 9.2210 9.2211 9.2925 9.2925 k = 0.0000 0.6236 0.8836 ( 7486 PWs) bands (ev): 0.8059 0.8059 1.4070 1.4070 1.8117 1.8117 2.1157 2.1157 2.6704 2.6704 4.3451 4.3451 4.5869 4.5869 5.4621 5.4621 5.9363 5.9364 6.2862 6.2862 6.7382 6.7382 6.7826 6.7826 6.9026 6.9026 7.2508 7.2508 7.4406 7.4406 7.5228 7.5228 7.8513 7.8514 8.1657 8.1658 8.9131 8.9131 9.1983 9.1983 9.3113 9.3113 k = 0.0000 0.6389 0.9052 ( 7484 PWs) bands (ev): 0.8356 0.8356 1.3748 1.3748 1.7905 1.7905 2.0650 2.0650 2.7102 2.7102 4.3751 4.3751 4.6408 4.6408 5.4387 5.4387 5.9714 5.9714 6.2752 6.2752 6.7342 6.7342 6.7727 6.7727 6.9281 6.9281 7.2567 7.2567 7.4225 7.4225 7.5071 7.5071 7.8596 7.8596 8.0858 8.0858 8.9807 8.9807 9.1772 9.1772 9.3305 9.3305 k = 0.0000 0.6541 0.9267 ( 7488 PWs) bands (ev): 0.8614 0.8614 1.3438 1.3438 1.7694 1.7694 2.0168 2.0168 2.7566 2.7566 4.3974 4.3974 4.6989 4.6989 5.4238 5.4238 6.0063 6.0063 6.2660 6.2660 6.7286 6.7286 6.7564 6.7565 6.9491 6.9492 7.2629 7.2629 7.4043 7.4043 7.4837 7.4837 7.8643 7.8643 8.0118 8.0118 9.0470 9.0470 9.1585 9.1585 9.3485 9.3485 k = 0.0000 0.6541 0.9267 ( 7488 PWs) bands (ev): 0.8614 0.8614 1.3438 1.3438 1.7694 1.7694 2.0168 2.0168 2.7566 2.7566 4.3974 4.3974 4.6989 4.6989 5.4238 5.4238 6.0063 6.0063 6.2660 6.2660 6.7286 6.7286 6.7564 6.7565 6.9491 6.9492 7.2629 7.2629 7.4043 7.4043 7.4837 7.4837 7.8643 7.8643 8.0118 8.0118 9.0470 9.0470 9.1585 9.1585 9.3485 9.3485 k = 0.0132 0.6308 0.9267 ( 7488 PWs) bands (ev): 0.8469 0.8471 1.3523 1.3528 1.7804 1.7810 2.0486 2.0492 2.7346 2.7349 4.3867 4.3872 4.6705 4.6707 5.4281 5.4294 5.9891 5.9916 6.2694 6.2697 6.7313 6.7316 6.7638 6.7647 6.9374 6.9385 7.2567 7.2590 7.4123 7.4140 7.4958 7.4966 7.8481 7.8508 8.0622 8.0638 9.0134 9.0138 9.1590 9.1620 9.3395 9.3418 k = 0.0263 0.6075 0.9267 ( 7486 PWs) bands (ev): 0.8287 0.8291 1.3487 1.3496 1.7914 1.7925 2.0956 2.0967 2.7198 2.7202 4.3737 4.3747 4.6467 4.6472 5.4310 5.4338 5.9757 5.9807 6.2715 6.2721 6.7331 6.7338 6.7657 6.7677 6.9222 6.9244 7.2479 7.2520 7.4205 7.4234 7.5047 7.5064 7.8194 7.8236 8.1301 8.1320 8.9798 8.9805 9.1473 9.1528 9.3322 9.3365 k = 0.0395 0.5842 0.9267 ( 7480 PWs) bands (ev): 0.8079 0.8085 1.3357 1.3368 1.8009 1.8023 2.1549 2.1563 2.7124 2.7129 4.3589 4.3603 4.6280 4.6288 5.4320 5.4364 5.9662 5.9738 6.2724 6.2733 6.7338 6.7349 6.7606 6.7634 6.9042 6.9074 7.2374 7.2428 7.4296 7.4332 7.5104 7.5132 7.7880 7.7934 8.2049 8.2065 8.9463 8.9471 9.1257 9.1330 9.3272 9.3331 k = 0.0526 0.5609 0.9267 ( 7481 PWs) bands (ev): 0.7855 0.7861 1.3161 1.3174 1.8075 1.8091 2.2234 2.2252 2.7127 2.7130 4.3428 4.3445 4.6147 4.6157 5.4303 5.4363 5.9609 5.9709 6.2723 6.2734 6.7323 6.7346 6.7470 6.7497 6.8848 6.8884 7.2260 7.2320 7.4407 7.4445 7.5130 7.5169 7.7575 7.7640 8.2828 8.2840 8.9128 8.9137 9.0967 9.1053 9.3251 9.3322 k = 0.0658 0.5376 0.9267 ( 7482 PWs) bands (ev): 0.7622 0.7629 1.2922 1.2936 1.8106 1.8123 2.2987 2.3006 2.7202 2.7203 4.3257 4.3277 4.6070 4.6083 5.4254 5.4330 5.9596 5.9717 6.2711 6.2724 6.7171 6.7231 6.7340 6.7342 6.8652 6.8688 7.2140 7.2201 7.4549 7.4588 7.5122 7.5172 7.7296 7.7373 8.3621 8.3627 8.8794 8.8803 9.0628 9.0723 9.3265 9.3345 k = 0.0789 0.5143 0.9267 ( 7480 PWs) bands (ev): 0.7387 0.7394 1.2658 1.2673 1.8100 1.8117 2.3785 2.3805 2.7341 2.7343 4.3083 4.3105 4.6051 4.6069 5.4171 5.4260 5.9619 5.9757 6.2690 6.2706 6.6805 6.6861 6.7290 6.7296 6.8463 6.8493 7.2016 7.2075 7.4732 7.4769 7.5082 7.5143 7.7054 7.7142 8.4414 8.4417 8.8461 8.8471 9.0258 9.0359 9.3316 9.3404 k = 0.0921 0.4911 0.9267 ( 7476 PWs) bands (ev): 0.7153 0.7160 1.2382 1.2396 1.8060 1.8076 2.4613 2.4633 2.7534 2.7539 4.2910 4.2934 4.6095 4.6116 5.4054 5.4152 5.9671 5.9823 6.2661 6.2678 6.6320 6.6374 6.7222 6.7233 6.8277 6.8301 7.1893 7.1947 7.4959 7.4979 7.5028 7.5086 7.6853 7.6949 8.5190 8.5204 8.8132 8.8145 8.9875 8.9981 9.3403 9.3496 k = 0.1053 0.4678 0.9267 ( 7478 PWs) bands (ev): 0.6926 0.6933 1.2102 1.2116 1.7990 1.8004 2.5456 2.5476 2.7771 2.7781 4.2743 4.2769 4.6202 4.6226 5.3901 5.4007 5.9744 5.9905 6.2622 6.2641 6.5741 6.5797 6.7126 6.7141 6.8088 6.8107 7.1776 7.1824 7.4919 7.4995 7.5242 7.5272 7.6689 7.6790 8.5943 8.5974 8.7810 8.7827 8.9494 8.9606 9.3519 9.3615 k = 0.1184 0.4445 0.9267 ( 7483 PWs) bands (ev): 0.6708 0.6715 1.1825 1.1838 1.7897 1.7910 2.6302 2.6321 2.8040 2.8055 4.2590 4.2617 4.6373 4.6402 5.3716 5.3826 5.9823 5.9989 6.2573 6.2596 6.5095 6.5152 6.6998 6.7017 6.7891 6.7906 7.1671 7.1714 7.4823 7.4904 7.5558 7.5588 7.6556 7.6657 8.6650 8.6709 8.7499 8.7525 8.9129 8.9251 9.3652 9.3751 k = 0.1316 0.4212 0.9267 ( 7479 PWs) bands (ev): 0.6502 0.6508 1.1556 1.1567 1.7789 1.7799 2.7139 2.7156 2.8332 2.8351 4.2455 4.2484 4.6610 4.6642 5.3499 5.3611 5.9892 6.0058 6.2515 6.2540 6.4409 6.4468 6.6836 6.6859 6.7685 6.7697 7.1586 7.1626 7.4733 7.4814 7.5907 7.5941 7.6444 7.6540 8.7145 8.7185 8.7372 8.7398 8.8810 8.8957 9.3791 9.3890 k = 0.1447 0.3979 0.9267 ( 7486 PWs) bands (ev): 0.6309 0.6315 1.1297 1.1307 1.7673 1.7680 2.7954 2.7967 2.8637 2.8660 4.2348 4.2379 4.6910 4.6946 5.3254 5.3366 5.9922 6.0083 6.2443 6.2473 6.3719 6.3784 6.6639 6.6667 6.7471 6.7481 7.1528 7.1566 7.4659 7.4739 7.6222 7.6308 7.6405 7.6445 8.6909 8.6928 8.7746 8.7868 8.8666 8.8841 9.3921 9.4019 k = 0.1579 0.3746 0.9267 ( 7488 PWs) bands (ev): 0.6132 0.6137 1.1051 1.1059 1.7553 1.7558 2.8731 2.8739 2.8948 2.8975 4.2276 4.2310 4.7274 4.7313 5.2983 5.3094 5.9868 6.0019 6.2354 6.2392 6.3079 6.3155 6.6408 6.6442 6.7252 6.7260 7.1505 7.1541 7.4605 7.4683 7.6190 7.6303 7.6737 7.6748 8.6645 8.6676 8.7782 8.7859 8.8982 8.9086 9.4029 9.4123 k = 0.1711 0.3513 0.9267 ( 7486 PWs) bands (ev): 0.5972 0.5976 1.0821 1.0827 1.7437 1.7440 2.9254 2.9281 2.9461 2.9467 4.2249 4.2288 4.7697 4.7739 5.2692 5.2801 5.9661 5.9794 6.2235 6.2284 6.2573 6.2669 6.6150 6.6189 6.7030 6.7036 7.1521 7.1556 7.4572 7.4647 7.6086 7.6190 7.7157 7.7173 8.6401 8.6445 8.7597 8.7637 8.9473 8.9516 9.4104 9.4193 k = 0.1842 0.3281 0.9267 ( 7484 PWs) bands (ev): 0.5830 0.5832 1.0606 1.0610 1.7328 1.7328 2.9562 2.9593 3.0114 3.0116 4.2280 4.2323 4.8176 4.8220 5.2385 5.2491 5.9241 5.9352 6.2078 6.2120 6.2293 6.2391 6.5870 6.5916 6.6808 6.6814 7.1578 7.1614 7.4554 7.4623 7.5981 7.6076 7.7590 7.7611 8.6183 8.6240 8.7372 8.7401 8.9926 8.9931 9.4141 9.4222 k = 0.1974 0.3048 0.9267 ( 7475 PWs) bands (ev): 0.5707 0.5708 1.0408 1.0410 1.7228 1.7231 2.9865 2.9897 3.0673 3.0684 4.2377 4.2426 4.8705 4.8751 5.2071 5.2173 5.8619 5.8709 6.1919 6.1956 6.2172 6.2271 6.5581 6.5633 6.6591 6.6596 7.1680 7.1718 7.4537 7.4595 7.5891 7.5973 7.8026 7.8054 8.5993 8.6064 8.7155 8.7186 9.0269 9.0290 9.4139 9.4210 k = 0.2105 0.2815 0.9267 ( 7475 PWs) bands (ev): 0.5602 0.5603 1.0229 1.0229 1.7143 1.7147 3.0162 3.0196 3.1125 3.1145 4.2548 4.2604 4.9277 4.9326 5.1760 5.1857 5.7859 5.7935 6.1749 6.1796 6.2141 6.2248 6.5294 6.5352 6.6380 6.6384 7.1827 7.1867 7.4498 7.4540 7.5837 7.5901 7.8457 7.8492 8.5834 8.5921 8.6959 8.6997 9.0500 9.0543 9.4100 9.4160 k = 0.2237 0.2582 0.9267 ( 7467 PWs) bands (ev): 0.5517 0.5519 1.0065 1.0067 1.7074 1.7081 3.0453 3.0488 3.1456 3.1486 4.2797 4.2860 4.9884 4.9934 5.1465 5.1558 5.7024 5.7089 6.1534 6.1584 6.2189 6.2296 6.5025 6.5087 6.6177 6.6180 7.2019 7.2062 7.4413 7.4433 7.5841 7.5883 7.8872 7.8917 8.5710 8.5817 8.6787 8.6836 9.0610 9.0671 9.4033 9.4081 k = 0.2368 0.2349 0.9267 ( 7474 PWs) bands (ev): 0.5452 0.5455 0.9919 0.9924 1.7025 1.7034 3.0742 3.0776 3.1657 3.1698 4.3117 4.3186 5.0509 5.0558 5.1213 5.1299 5.6151 5.6207 6.1267 6.1316 6.2287 6.2388 6.4784 6.4849 6.5984 6.5986 7.2255 7.2301 7.4266 7.4267 7.5911 7.5931 7.9264 7.9321 8.5625 8.5753 8.6638 8.6701 9.0598 9.0671 9.3942 9.3980 k = 0.2500 0.2116 0.9267 ( 7480 PWs) bands (ev): 0.5408 0.5413 0.9791 0.9798 1.6996 1.7007 3.1028 3.1062 3.1727 3.1777 4.3490 4.3564 5.0912 5.0960 5.1283 5.1300 5.5263 5.5310 6.0948 6.0994 6.2414 6.2507 6.4582 6.4647 6.5802 6.5803 7.2534 7.2582 7.4042 7.4061 7.6040 7.6043 7.9623 7.9694 8.5583 8.5736 8.6508 8.6589 9.0472 9.0550 9.3836 9.3863 k = 0.2632 0.1883 0.9267 ( 7486 PWs) bands (ev): 0.5385 0.5391 0.9682 0.9691 1.6989 1.7002 3.1314 3.1347 3.1669 3.1728 4.3888 4.3965 5.0806 5.0878 5.1882 5.1928 5.4376 5.4414 6.0583 6.0624 6.2559 6.2644 6.4422 6.4485 6.5631 6.5631 7.2853 7.2905 7.3776 7.3807 7.6207 7.6215 7.9941 8.0027 8.5584 8.5766 8.6391 8.6495 9.0253 9.0329 9.3720 9.3738 k = 0.2763 0.1651 0.9267 ( 7492 PWs) bands (ev): 0.5383 0.5392 0.9589 0.9601 1.7005 1.7021 3.1487 3.1542 3.1619 3.1639 4.4272 4.4350 5.0771 5.0839 5.2532 5.2578 5.3506 5.3535 6.0186 6.0220 6.2718 6.2795 6.4303 6.4362 6.5471 6.5473 7.3208 7.3266 7.3478 7.3519 7.6411 7.6424 8.0208 8.0312 8.5627 8.5841 8.6285 8.6417 8.9963 9.0032 9.3597 9.3607 k = 0.2895 0.1418 0.9267 ( 7498 PWs) bands (ev): 0.5403 0.5414 0.9514 0.9529 1.7046 1.7064 3.1205 3.1276 3.1900 3.1928 4.4601 4.4676 5.0847 5.0903 5.2682 5.2682 5.3161 5.3215 5.9776 5.9801 6.2887 6.2958 6.4223 6.4275 6.5324 6.5327 7.3155 7.3196 7.3610 7.3665 7.6643 7.6659 8.0422 8.0541 8.5696 8.5938 8.6201 8.6359 8.9630 8.9687 9.3469 9.3473 k = 0.3026 0.1185 0.9267 ( 7486 PWs) bands (ev): 0.5445 0.5457 0.9454 0.9472 1.7111 1.7131 3.0825 3.0901 3.2200 3.2226 4.4840 4.4910 5.0971 5.0982 5.1978 5.2028 5.3735 5.3783 5.9381 5.9396 6.3067 6.3131 6.4177 6.4222 6.5191 6.5194 7.2816 7.2864 7.4036 7.4096 7.6896 7.6911 8.0581 8.0714 8.5751 8.5934 8.6245 8.6345 8.9280 8.9321 9.3337 9.3338 k = 0.3158 0.0952 0.9267 ( 7486 PWs) bands (ev): 0.5509 0.5523 0.9409 0.9429 1.7201 1.7224 3.0361 3.0441 3.2509 3.2533 4.4971 4.5031 5.0640 5.0680 5.1880 5.1992 5.4211 5.4255 5.9047 5.9050 6.3255 6.3313 6.4160 6.4198 6.5072 6.5075 7.2466 7.2517 7.4495 7.4558 7.7162 7.7173 8.0685 8.0829 8.5723 8.5794 8.6422 8.6431 8.8939 8.8965 9.3198 9.3203 k = 0.3289 0.0719 0.9267 ( 7485 PWs) bands (ev): 0.5594 0.5610 0.9377 0.9400 1.7318 1.7343 2.9825 2.9909 3.2828 3.2849 4.4991 4.5040 4.9974 5.0005 5.2356 5.2471 5.4527 5.4563 5.8822 5.8835 6.3452 6.3504 6.4169 6.4200 6.4970 6.4972 7.2108 7.2162 7.4982 7.5049 7.7434 7.7438 8.0740 8.0892 8.5587 8.5593 8.6592 8.6664 8.8629 8.8642 9.3056 9.3064 k = 0.3421 0.0486 0.9267 ( 7491 PWs) bands (ev): 0.5701 0.5720 0.9357 0.9383 1.7460 1.7488 2.9228 2.9314 3.3159 3.3177 4.4906 4.4942 4.9296 4.9315 5.3024 5.3140 5.4620 5.4647 5.8775 5.8806 6.3654 6.3702 6.4201 6.4225 6.4886 6.4888 7.1745 7.1802 7.5496 7.5566 7.7699 7.7706 8.0749 8.0907 8.5343 8.5364 8.6814 8.6912 8.8367 8.8372 9.2910 9.2923 k = 0.3553 0.0253 0.9267 ( 7493 PWs) bands (ev): 0.5830 0.5851 0.9346 0.9375 1.7628 1.7660 2.8580 2.8668 3.3503 3.3518 4.4718 4.4740 4.8683 4.8690 5.3793 5.3912 5.4472 5.4493 5.8925 5.8971 6.3859 6.3900 6.4251 6.4272 6.4825 6.4833 7.1380 7.1440 7.6033 7.6105 7.7948 7.7968 8.0719 8.0880 8.5054 8.5076 8.7054 8.7159 8.8158 8.8163 9.2764 9.2784 k = 0.3684 0.0021 0.9267 ( 7485 PWs) bands (ev): 0.5981 0.6004 0.9342 0.9374 1.7823 1.7857 2.7893 2.7983 3.3861 3.3874 4.4422 4.4431 4.8167 4.8171 5.4121 5.4129 5.4639 5.4752 5.9224 5.9282 6.4057 6.4087 6.4312 6.4338 6.4802 6.4821 7.1016 7.1077 7.6588 7.6663 7.8173 7.8212 8.0655 8.0816 8.4742 8.4749 8.7289 8.7387 8.8002 8.8012 9.2621 9.2651 k = 0.3816-0.0212 0.9267 ( 7493 PWs) bands (ev): 0.6153 0.6178 0.9341 0.9376 1.8043 1.8081 2.7177 2.7268 3.4234 3.4244 4.4013 4.4015 4.7768 4.7779 5.3644 5.3655 5.5503 5.5620 5.9604 5.9671 6.4227 6.4239 6.4378 6.4414 6.4851 6.4879 7.0655 7.0717 7.7159 7.7234 7.8363 7.8425 8.0563 8.0720 8.4410 8.4431 8.7496 8.7572 8.7901 8.7916 9.2490 9.2534 k = 0.3947-0.0445 0.9267 ( 7487 PWs) bands (ev): 0.6347 0.6375 0.9340 0.9378 1.8290 1.8332 2.6443 2.6534 3.4623 3.4630 4.3497 4.3508 4.7495 4.7510 5.3085 5.3096 5.6385 5.6501 6.0013 6.0086 6.4325 6.4333 6.4474 6.4489 6.5003 6.5028 7.0297 7.0360 7.7736 7.7807 7.8506 7.8594 8.0452 8.0602 8.4089 8.4147 8.7635 8.7655 8.7886 8.7890 9.2377 9.2439 k = 0.4079-0.0678 0.9267 ( 7486 PWs) bands (ev): 0.6562 0.6592 0.9335 0.9376 1.8562 1.8608 2.5700 2.5791 3.5028 3.5032 4.2906 4.2922 4.7334 4.7349 5.2477 5.2489 5.7263 5.7378 6.0415 6.0494 6.4355 6.4373 6.4575 6.4600 6.5241 6.5257 6.9947 7.0008 7.8303 7.8356 7.8595 7.8708 8.0345 8.0475 8.3809 8.3909 8.7628 8.7663 8.7941 8.7957 9.2294 9.2375 k = 0.4211-0.0911 0.9267 ( 7486 PWs) bands (ev): 0.6797 0.6830 0.9320 0.9363 1.8860 1.8910 2.4959 2.5049 3.5449 3.5449 4.2265 4.2283 4.7264 4.7277 5.1841 5.1854 5.8123 5.8232 6.0793 6.0874 6.4371 6.4390 6.4670 6.4726 6.5534 6.5545 6.9606 6.9665 7.8595 7.8742 7.8833 7.8850 8.0303 8.0382 8.3589 8.3732 8.7574 8.7639 8.8002 8.8005 9.2246 9.2346 k = 0.4342-0.1144 0.9267 ( 7488 PWs) bands (ev): 0.7054 0.7089 0.9289 0.9335 1.9183 1.9237 2.4231 2.4321 3.5883 3.5886 4.1596 4.1614 4.7266 4.7275 5.1188 5.1202 5.8948 5.9050 6.1133 6.1215 6.4393 6.4407 6.4758 6.4839 6.5870 6.5877 6.9278 6.9334 7.8557 7.8733 7.9098 7.9167 8.0442 8.0464 8.3435 8.3615 8.7517 8.7604 8.7992 8.8022 9.2239 9.2352 k = 0.4474-0.1377 0.9267 ( 7497 PWs) bands (ev): 0.7331 0.7369 0.9235 0.9283 1.9530 1.9589 2.3527 2.3615 3.6332 3.6338 4.0914 4.0932 4.7325 4.7329 5.0529 5.0544 5.9724 5.9814 6.1431 6.1510 6.4430 6.4435 6.4830 6.4931 6.6242 6.6249 6.8969 6.9019 7.8465 7.8657 7.9063 7.9207 8.0785 8.0893 8.3339 8.3550 8.7458 8.7563 8.7922 8.7979 9.2272 9.2391 k = 0.4605-0.1609 0.9267 ( 7501 PWs) bands (ev): 0.7628 0.7668 0.9151 0.9201 1.9900 1.9966 2.2859 2.2944 3.6796 3.6804 4.0231 4.0249 4.7431 4.7431 4.9870 4.9885 6.0439 6.0511 6.1680 6.1754 6.4483 6.4490 6.4873 6.4993 6.6648 6.6658 6.8685 6.8728 7.8338 7.8540 7.8868 7.9036 8.1317 8.1466 8.3283 8.3516 8.7391 8.7512 8.7794 8.7879 9.2342 9.2460 k = 0.4737-0.1842 0.9267 ( 7500 PWs) bands (ev): 0.7944 0.7987 0.9028 0.9079 2.0293 2.0366 2.2236 2.2317 3.7272 3.7283 3.9556 3.9573 4.7572 4.7577 4.9218 4.9233 6.1076 6.1127 6.1877 6.1941 6.4556 6.4576 6.4883 6.5017 6.7087 6.7102 6.8434 6.8468 7.8195 7.8400 7.8602 7.8778 8.1916 8.2092 8.3247 8.3494 8.7312 8.7441 8.7617 8.7735 9.2444 9.2552 k = 0.4868-0.2075 0.9267 ( 7492 PWs) bands (ev): 0.8279 0.8324 0.8860 0.8911 2.0705 2.0789 2.1674 2.1746 3.7758 3.7772 3.8895 3.8912 4.7747 4.7757 4.8577 4.8592 6.1622 6.1650 6.2013 6.2065 6.4661 6.4689 6.4860 6.5010 6.7551 6.7573 6.8222 6.8247 7.8045 7.8249 7.8309 7.8486 8.2527 8.2729 8.3209 8.3465 8.7210 8.7338 8.7405 8.7567 9.2572 9.2666 k = 0.5000-0.2308 0.9267 ( 7496 PWs) bands (ev): 0.8605 0.8641 0.8666 0.8728 2.1048 2.1213 2.1259 2.1266 3.8231 3.8237 3.8275 3.8301 4.7932 4.7953 4.7976 4.7984 6.2015 6.2069 6.2080 6.2165 6.4783 6.4794 6.4838 6.5020 6.7978 6.8032 6.8098 6.8105 7.7868 7.8039 7.8068 7.8215 8.3061 8.3211 8.3270 8.3497 8.7067 8.7187 8.7190 8.7402 9.2694 9.2748 k = 0.5000-0.2308 0.9267 ( 7496 PWs) bands (ev): 0.8605 0.8641 0.8666 0.8728 2.1048 2.1213 2.1259 2.1266 3.8231 3.8237 3.8275 3.8301 4.7932 4.7953 4.7976 4.7984 6.2015 6.2069 6.2080 6.2165 6.4783 6.4794 6.4838 6.5020 6.7978 6.8032 6.8098 6.8105 7.7868 7.8039 7.8068 7.8215 8.3061 8.3211 8.3270 8.3497 8.7067 8.7187 8.7190 8.7402 9.2693 9.2749 k = 0.5000-0.2458 0.9055 ( 7492 PWs) bands (ev): 0.8688 0.8722 0.8745 0.8810 2.1056 2.1228 2.1265 2.1277 3.8121 3.8130 3.8156 3.8184 4.7561 4.7586 4.7606 4.7618 6.2397 6.2451 6.2471 6.2560 6.4882 6.4914 6.4952 6.5131 6.8291 6.8347 6.8408 6.8416 7.7457 7.7618 7.7642 7.7799 8.3519 8.3691 8.3753 8.4033 8.6721 8.6770 8.6850 8.7075 9.2297 9.2353 k = 0.5000-0.2608 0.8842 ( 7484 PWs) bands (ev): 0.8718 0.8751 0.8771 0.8838 2.1117 2.1295 2.1321 2.1340 3.8050 3.8061 3.8075 3.8104 4.7211 4.7239 4.7255 4.7270 6.2781 6.2836 6.2866 6.2958 6.4966 6.5019 6.5055 6.5229 6.8576 6.8631 6.8689 6.8697 7.7089 7.7238 7.7258 7.7423 8.3890 8.4076 8.4131 8.4486 8.6383 8.6428 8.6541 8.6777 9.1849 9.1911 k = 0.5000-0.2758 0.8630 ( 7490 PWs) bands (ev): 0.8701 0.8732 0.8749 0.8817 2.1223 2.1405 2.1420 2.1446 3.8021 3.8034 3.8036 3.8066 4.6883 4.6914 4.6925 4.6942 6.3160 6.3218 6.3259 6.3354 6.5032 6.5106 6.5144 6.5310 6.8822 6.8873 6.8927 6.8936 7.6780 7.6917 7.6937 7.7107 8.4070 8.4240 8.4259 8.4662 8.6234 8.6347 8.6406 8.6630 9.1369 9.1435 k = 0.5000-0.2908 0.8417 ( 7494 PWs) bands (ev): 0.8641 0.8670 0.8685 0.8751 2.1364 2.1549 2.1552 2.1587 3.8040 3.8042 3.8058 3.8075 4.6577 4.6611 4.6616 4.6635 6.3521 6.3588 6.3642 6.3737 6.5079 6.5175 6.5221 6.5374 6.9023 6.9066 6.9115 6.9129 7.6545 7.6669 7.6691 7.6864 8.3972 8.4054 8.4085 8.4404 8.6488 8.6547 8.6569 8.6728 9.0873 9.0939 k = 0.5000-0.3058 0.8205 ( 7504 PWs) bands (ev): 0.8545 0.8571 0.8584 0.8649 2.1530 2.1707 2.1716 2.1750 3.8101 3.8111 3.8134 3.8135 4.6295 4.6328 4.6332 4.6350 6.3839 6.3926 6.3991 6.4083 6.5119 6.5233 6.5298 6.5427 6.9178 6.9212 6.9254 6.9273 7.6392 7.6504 7.6528 7.6701 8.3634 8.3641 8.3695 8.3913 8.6874 8.6939 8.6972 8.7024 9.0388 9.0452 k = 0.5000-0.3208 0.7993 ( 7504 PWs) bands (ev): 0.8420 0.8443 0.8454 0.8517 2.1709 2.1875 2.1895 2.1926 3.8215 3.8239 3.8252 3.8267 4.6037 4.6064 4.6076 4.6087 6.4068 6.4190 6.4258 6.4322 6.5208 6.5316 6.5407 6.5493 6.9296 6.9321 6.9353 6.9380 7.6320 7.6419 7.6448 7.6619 8.3123 8.3183 8.3197 8.3349 8.7232 8.7386 8.7400 8.7408 8.9952 9.0013 k = 0.5000-0.3358 0.7780 ( 7492 PWs) bands (ev): 0.8272 0.8293 0.8302 0.8362 2.1891 2.2045 2.2075 2.2104 3.8390 3.8427 3.8430 3.8460 4.5803 4.5822 4.5843 4.5846 6.4142 6.4309 6.4353 6.4355 6.5429 6.5494 6.5596 6.5630 6.9394 6.9411 6.9430 6.9465 7.6321 7.6407 7.6441 7.6607 8.2579 8.2658 8.2670 8.2765 8.7481 8.7661 8.7733 8.7734 8.9661 8.9713 k = 0.5000-0.3507 0.7568 ( 7492 PWs) bands (ev): 0.8108 0.8126 0.8134 0.8191 2.2069 2.2211 2.2249 2.2276 3.8626 3.8668 3.8677 3.8716 4.5592 4.5602 4.5627 4.5633 6.4037 6.4188 6.4232 6.4243 6.5766 6.5792 6.5875 6.5880 6.9490 6.9501 6.9507 6.9549 7.6381 7.6453 7.6490 7.6651 8.2028 8.2109 8.2139 8.2183 8.7499 8.7668 8.7768 8.7771 8.9667 8.9721 k = 0.5000-0.3657 0.7355 ( 7504 PWs) bands (ev): 0.7933 0.7949 0.7955 0.8009 2.2235 2.2364 2.2411 2.2435 3.8924 3.8970 3.8988 3.9035 4.5405 4.5406 4.5431 4.5446 6.3773 6.3878 6.3968 6.3977 6.6154 6.6160 6.6204 6.6231 6.9601 6.9602 6.9611 6.9650 7.6479 7.6537 7.6576 7.6730 8.1486 8.1567 8.1611 8.1615 8.7273 8.7386 8.7487 8.7501 8.9979 9.0050 k = 0.5000-0.3807 0.7143 ( 7500 PWs) bands (ev): 0.7752 0.7766 0.7771 0.7821 2.2384 2.2502 2.2554 2.2577 3.9282 3.9333 3.9361 3.9415 4.5231 4.5245 4.5256 4.5283 6.3383 6.3459 6.3567 6.3585 6.6560 6.6563 6.6577 6.6617 6.9728 6.9740 6.9750 6.9779 7.6596 7.6641 7.6678 7.6826 8.0961 8.1043 8.1069 8.1098 8.6899 8.6958 8.7052 8.7074 9.0447 9.0537 k = 0.5000-0.3957 0.6930 ( 7496 PWs) bands (ev): 0.7570 0.7582 0.7586 0.7633 2.2515 2.2621 2.2677 2.2698 3.9696 3.9753 3.9790 3.9853 4.5081 4.5104 4.5110 4.5144 6.2889 6.2947 6.3065 6.3086 6.6971 6.6973 6.6979 6.7020 6.9890 6.9911 6.9923 6.9943 7.6714 7.6745 7.6776 7.6918 8.0462 8.0545 8.0550 8.0609 8.6460 8.6478 8.6564 8.6591 9.0974 9.1080 k = 0.5000-0.4107 0.6718 ( 7506 PWs) bands (ev): 0.7390 0.7401 0.7404 0.7447 2.2625 2.2720 2.2779 2.2798 4.0160 4.0225 4.0270 4.0344 4.4957 4.4976 4.5003 4.5032 6.2311 6.2359 6.2480 6.2502 6.7374 6.7391 6.7397 6.7431 7.0088 7.0114 7.0129 7.0140 7.6814 7.6833 7.6852 7.6988 7.9994 8.0065 8.0082 8.0153 8.5987 8.5997 8.6062 8.6091 9.1521 9.1638 k = 0.5000-0.4257 0.6506 ( 7490 PWs) bands (ev): 0.7215 0.7225 0.7227 0.7267 2.2715 2.2799 2.2859 2.2877 4.0662 4.0738 4.0791 4.0876 4.4863 4.4877 4.4930 4.4950 6.1665 6.1707 6.1829 6.1851 6.7779 6.7808 6.7812 6.7843 7.0318 7.0347 7.0365 7.0368 7.6882 7.6889 7.6891 7.7023 7.9564 7.9620 7.9659 7.9735 8.5502 8.5533 8.5565 8.5596 9.2066 9.2193 k = 0.5000-0.4407 0.6293 ( 7494 PWs) bands (ev): 0.7048 0.7057 0.7058 0.7095 2.2787 2.2861 2.2920 2.2935 4.1188 4.1278 4.1337 4.1438 4.4807 4.4812 4.4899 4.4906 6.0966 6.1004 6.1125 6.1146 6.8180 6.8219 6.8221 6.8251 7.0576 7.0606 7.0622 7.0627 7.6880 7.6899 7.6904 7.7008 7.9180 7.9222 7.9282 7.9362 8.5035 8.5082 8.5085 8.5115 9.2597 9.2733 k = 0.5000-0.4557 0.6081 ( 7492 PWs) bands (ev): 0.6892 0.6900 0.6901 0.6934 2.2841 2.2906 2.2963 2.2977 4.1713 4.1823 4.1886 4.2005 4.4797 4.4805 4.4915 4.4925 6.0227 6.0263 6.0381 6.0402 6.8572 6.8620 6.8620 6.8649 7.0858 7.0887 7.0900 7.0910 7.6810 7.6853 7.6867 7.6936 7.8846 7.8877 7.8956 7.9036 8.4596 8.4627 8.4655 8.4658 9.3103 9.3246 k = 0.5000-0.4707 0.5868 ( 7492 PWs) bands (ev): 0.6748 0.6755 0.6756 0.6785 2.2882 2.2938 2.2991 2.3003 4.2205 4.2339 4.2399 4.2542 4.4860 4.4885 4.4999 4.5032 5.9459 5.9494 5.9611 5.9630 6.8952 6.9004 6.9006 6.9033 7.1158 7.1185 7.1195 7.1209 7.6682 7.6746 7.6766 7.6805 7.8567 7.8588 7.8678 7.8757 8.4190 8.4201 8.4233 8.4256 9.3573 9.3726 k = 0.5000-0.4857 0.5656 ( 7472 PWs) bands (ev): 0.6618 0.6623 0.6625 0.6651 2.2911 2.2960 2.3008 2.3018 4.2623 4.2781 4.2825 4.2990 4.5046 4.5087 4.5195 4.5250 5.8676 5.8710 5.8825 5.8844 6.9314 6.9368 6.9372 6.9397 7.1472 7.1495 7.1502 7.1519 7.6503 7.6582 7.6605 7.6624 7.8336 7.8351 7.8442 7.8516 8.3813 8.3824 8.3844 8.3894 9.3999 9.4145 k = 0.5000-0.5007 0.5443 ( 7468 PWs) bands (ev): 0.6502 0.6507 0.6510 0.6532 2.2931 2.2973 2.3016 2.3023 4.2935 4.3108 4.3123 4.3297 4.5396 4.5440 4.5528 4.5597 5.7891 5.7923 5.8038 5.8057 6.9652 6.9707 6.9711 6.9735 7.1793 7.1812 7.1818 7.1834 7.6288 7.6374 7.6397 7.6405 7.8144 7.8154 7.8236 7.8303 8.3468 8.3497 8.3504 8.3573 9.4371 9.4502 k = 0.5000-0.5157 0.5231 ( 7472 PWs) bands (ev): 0.6403 0.6407 0.6411 0.6429 2.2945 2.2980 2.3017 2.3022 4.3140 4.3296 4.3318 4.3468 4.5887 4.5924 4.5986 4.6055 5.7120 5.7151 5.7267 5.7286 6.9960 7.0015 7.0018 7.0040 7.2116 7.2129 7.2134 7.2148 7.6054 7.6140 7.6162 7.6165 7.7979 7.7986 7.8053 7.8111 8.3171 8.3198 8.3231 8.3296 9.4683 9.4792 k = 0.5000-0.5307 0.5018 ( 7464 PWs) bands (ev): 0.6321 0.6324 0.6329 0.6344 2.2954 2.2984 2.3014 2.3016 4.3265 4.3384 4.3440 4.3550 4.6450 4.6474 4.6516 4.6576 5.6387 5.6415 5.6535 5.6552 7.0231 7.0283 7.0283 7.0305 7.2430 7.2437 7.2441 7.2453 7.5816 7.5898 7.5917 7.5919 7.7835 7.7840 7.7890 7.7937 8.2926 8.2949 8.3010 8.3066 9.4933 9.5027 k = 0.5000-0.5457 0.4806 ( 7462 PWs) bands (ev): 0.6256 0.6258 0.6266 0.6276 2.2961 2.2986 2.3008 2.3009 4.3341 4.3425 4.3509 4.3585 4.7011 4.7023 4.7050 4.7097 5.5724 5.5747 5.5874 5.5890 7.0456 7.0499 7.0504 7.0522 7.2722 7.2723 7.2727 7.2735 7.5592 7.5665 7.5679 7.5683 7.7712 7.7715 7.7750 7.7786 8.2734 8.2753 8.2840 8.2885 9.5120 9.5204 k = 0.5000-0.5607 0.4594 ( 7476 PWs) bands (ev): 0.6210 0.6211 0.6220 0.6227 2.2968 2.2987 2.2999 2.3003 4.3386 4.3440 4.3549 4.3597 4.7498 4.7501 4.7519 4.7551 5.5176 5.5193 5.5330 5.5342 7.0627 7.0658 7.0670 7.0683 7.2967 7.2970 7.2972 7.2975 7.5400 7.5462 7.5466 7.5475 7.7616 7.7618 7.7642 7.7665 8.2598 8.2611 8.2721 8.2752 9.5247 9.5294 k = 0.5000-0.5757 0.4381 ( 7474 PWs) bands (ev): 0.6182 0.6183 0.6193 0.6197 2.2974 2.2989 2.2990 2.2997 4.3414 4.3441 4.3573 4.3596 4.7838 4.7839 4.7847 4.7864 5.4806 5.4816 5.4963 5.4971 7.0737 7.0753 7.0774 7.0781 7.3139 7.3141 7.3144 7.3145 7.5270 7.5307 7.5318 7.5326 7.7555 7.7556 7.7574 7.7586 8.2518 8.2525 8.2654 8.2670 9.5330 9.5354 k = 0.5000-0.5906 0.4169 ( 7464 PWs) bands (ev): 0.6173 0.6173 0.6186 0.6186 2.2982 2.2982 2.2993 2.2993 4.3432 4.3432 4.3588 4.3588 4.7964 4.7964 4.7969 4.7969 5.4677 5.4677 5.4835 5.4835 7.0780 7.0780 7.0812 7.0812 7.3203 7.3203 7.3208 7.3208 7.5235 7.5235 7.5267 7.5267 7.7534 7.7534 7.7554 7.7554 8.2493 8.2493 8.2637 8.2637 9.5357 9.5376 k = 1.0000-0.3081 0.2175 ( 7508 PWs) bands (ev): 1.0419 1.0419 1.0421 1.0421 1.6274 1.6274 1.6277 1.6277 3.7933 3.7933 3.7934 3.7934 5.8070 5.8070 5.8071 5.8071 6.0658 6.0658 6.0661 6.0661 6.5192 6.5192 6.5193 6.5193 6.7696 6.7696 6.7700 6.7700 7.5299 7.5299 7.5304 7.5304 7.5554 7.5554 7.5557 7.5557 9.1975 9.1975 9.1976 9.1976 9.8989 9.8991 k = 1.0000-0.2935 0.2382 ( 7508 PWs) bands (ev): 1.0308 1.0308 1.0540 1.0540 1.6224 1.6225 1.6352 1.6352 3.7200 3.7200 3.8651 3.8651 5.7280 5.7280 5.8845 5.8845 6.0113 6.0113 6.1142 6.1142 6.4989 6.4989 6.5394 6.5394 6.7729 6.7730 6.7761 6.7763 7.5088 7.5088 7.5222 7.5223 7.5541 7.5541 7.5871 7.5871 9.1778 9.1778 9.2186 9.2186 9.8878 9.8890 k = 1.0000-0.2789 0.2589 ( 7508 PWs) bands (ev): 1.0204 1.0204 1.0670 1.0670 1.6199 1.6199 1.6454 1.6454 3.6454 3.6454 3.9349 3.9349 5.6481 5.6481 5.9497 5.9497 5.9619 5.9619 6.1544 6.1544 6.4789 6.4789 6.5590 6.5590 6.7839 6.7841 6.7937 6.7938 7.4864 7.4865 7.4931 7.4932 7.5757 7.5757 7.6196 7.6196 9.1598 9.1598 9.2406 9.2406 9.8608 9.8609 k = 1.0000-0.2643 0.2796 ( 7512 PWs) bands (ev): 1.0107 1.0107 1.0811 1.0811 1.6197 1.6197 1.6582 1.6582 3.5700 3.5700 4.0024 4.0024 5.5678 5.5678 5.8898 5.8898 6.0308 6.0308 6.1856 6.1856 6.4603 6.4603 6.5779 6.5779 6.8010 6.8010 6.8231 6.8231 7.4611 7.4612 7.4682 7.4684 7.5976 7.5976 7.6521 7.6521 9.1438 9.1438 9.2631 9.2631 9.8192 9.8192 k = 1.0000-0.2497 0.3003 ( 7512 PWs) bands (ev): 1.0014 1.0014 1.0962 1.0962 1.6219 1.6219 1.6736 1.6736 3.4941 3.4941 4.0670 4.0670 5.4876 5.4876 5.8269 5.8269 6.0954 6.0955 6.2082 6.2082 6.4450 6.4450 6.5959 6.5959 6.8223 6.8223 6.8640 6.8641 7.4343 7.4343 7.4471 7.4472 7.6196 7.6196 7.6840 7.6840 9.1299 9.1299 9.2854 9.2855 9.7661 9.7661 k = 1.0000-0.2351 0.3209 ( 7508 PWs) bands (ev): 0.9925 0.9925 1.1125 1.1125 1.6264 1.6264 1.6917 1.6917 3.4181 3.4181 4.1285 4.1285 5.4078 5.4078 5.7642 5.7642 6.1495 6.1495 6.2233 6.2233 6.4367 6.4367 6.6131 6.6131 6.8463 6.8464 6.9150 6.9151 7.4087 7.4088 7.4275 7.4275 7.6417 7.6418 7.7149 7.7149 9.1186 9.1186 9.3071 9.3071 9.7055 9.7055 k = 1.0000-0.2205 0.3416 ( 7506 PWs) bands (ev): 0.9836 0.9836 1.1301 1.1301 1.6330 1.6330 1.7125 1.7125 3.3424 3.3424 4.1861 4.1861 5.3288 5.3288 5.7030 5.7030 6.1865 6.1866 6.2332 6.2332 6.4412 6.4412 6.6294 6.6294 6.8718 6.8719 6.9739 6.9740 7.3850 7.3851 7.4093 7.4093 7.6642 7.6642 7.7442 7.7442 9.1098 9.1098 9.3275 9.3275 9.6403 9.6404 k = 1.0000-0.2059 0.3623 ( 7488 PWs) bands (ev): 0.9747 0.9747 1.1488 1.1488 1.6418 1.6418 1.7359 1.7359 3.2674 3.2674 4.2392 4.2392 5.2509 5.2509 5.6447 5.6447 6.2017 6.2017 6.2394 6.2394 6.4630 6.4630 6.6447 6.6447 6.8974 6.8974 7.0383 7.0384 7.3634 7.3634 7.3930 7.3931 7.6872 7.6872 7.7714 7.7714 9.1037 9.1037 9.3457 9.3457 9.5730 9.5730 k = 1.0000-0.1913 0.3830 ( 7488 PWs) bands (ev): 0.9653 0.9653 1.1688 1.1688 1.6525 1.6525 1.7620 1.7620 3.1937 3.1937 4.2870 4.2870 5.1743 5.1743 5.5904 5.5904 6.1982 6.1982 6.2426 6.2426 6.4993 6.4993 6.6591 6.6591 6.9216 6.9216 7.1059 7.1059 7.3439 7.3439 7.3793 7.3794 7.7114 7.7114 7.7959 7.7960 9.1004 9.1004 9.3611 9.3611 9.5050 9.5050 k = 1.0000-0.1767 0.4037 ( 7474 PWs) bands (ev): 0.9553 0.9553 1.1901 1.1901 1.6651 1.6651 1.7907 1.7907 3.1218 3.1218 4.3287 4.3287 5.0993 5.0993 5.5413 5.5413 6.1826 6.1826 6.2440 6.2440 6.5431 6.5431 6.6724 6.6724 6.9429 6.9430 7.1744 7.1744 7.3266 7.3267 7.3690 7.3690 7.7375 7.7375 7.8175 7.8175 9.1000 9.1000 9.3728 9.3728 9.4373 9.4373 k = 1.0000-0.1620 0.4244 ( 7470 PWs) bands (ev): 0.9443 0.9443 1.2126 1.2126 1.6793 1.6793 1.8220 1.8220 3.0520 3.0520 4.3631 4.3631 5.0263 5.0263 5.4989 5.4989 6.1598 6.1598 6.2452 6.2452 6.5883 6.5883 6.6847 6.6848 6.9599 6.9600 7.2413 7.2413 7.3117 7.3117 7.3629 7.3629 7.7665 7.7665 7.8358 7.8358 9.1025 9.1025 9.3698 9.3698 9.3810 9.3810 k = 1.0000-0.1474 0.4451 ( 7472 PWs) bands (ev): 0.9319 0.9319 1.2364 1.2364 1.6951 1.6951 1.8559 1.8559 2.9851 2.9851 4.3893 4.3893 4.9554 4.9554 5.4645 5.4645 6.1327 6.1327 6.2469 6.2469 6.6315 6.6315 6.6961 6.6961 6.9712 6.9712 7.2948 7.2949 7.3085 7.3086 7.3618 7.3618 7.7996 7.7996 7.8508 7.8508 9.1077 9.1077 9.3046 9.3046 9.3834 9.3834 k = 1.0000-0.1328 0.4658 ( 7484 PWs) bands (ev): 0.9179 0.9179 1.2615 1.2615 1.7122 1.7122 1.8924 1.8924 2.9215 2.9215 4.4061 4.4061 4.8869 4.8869 5.4392 5.4392 6.1030 6.1030 6.2496 6.2496 6.6706 6.6706 6.7064 6.7065 6.9758 6.9758 7.2866 7.2866 7.3624 7.3624 7.3667 7.3667 7.8362 7.8363 7.8644 7.8645 9.1155 9.1156 9.2403 9.2403 9.3813 9.3813 k = 1.0000-0.1182 0.4865 ( 7492 PWs) bands (ev): 0.9017 0.9017 1.2877 1.2877 1.7304 1.7304 1.9314 1.9314 2.8619 2.8619 4.4131 4.4131 4.8212 4.8212 5.4238 5.4239 6.0717 6.0717 6.2535 6.2535 6.7036 6.7037 6.7166 6.7166 6.9733 6.9733 7.2774 7.2775 7.3750 7.3750 7.4125 7.4126 7.8598 7.8599 7.8949 7.8950 9.1250 9.1250 9.1779 9.1780 9.3744 9.3744 k = 1.0000-0.1036 0.5072 ( 7496 PWs) bands (ev): 0.8830 0.8830 1.3152 1.3152 1.7496 1.7496 1.9729 1.9729 2.8067 2.8067 4.4100 4.4100 4.7584 4.7584 5.4188 5.4189 6.0393 6.0393 6.2590 6.2590 6.7211 6.7212 6.7351 6.7352 6.9642 6.9642 7.2696 7.2696 7.3883 7.3883 7.4527 7.4527 7.8650 7.8650 7.9483 7.9483 9.1079 9.1079 9.1452 9.1452 9.3632 9.3632 k = 1.0000-0.0890 0.5279 ( 7488 PWs) bands (ev): 0.8614 0.8614 1.3438 1.3438 1.7694 1.7694 2.0168 2.0168 2.7566 2.7566 4.3974 4.3974 4.6989 4.6989 5.4238 5.4238 6.0063 6.0063 6.2660 6.2660 6.7286 6.7286 6.7564 6.7565 6.9491 6.9492 7.2629 7.2629 7.4043 7.4043 7.4837 7.4837 7.8643 7.8643 8.0118 8.0118 9.0470 9.0470 9.1585 9.1585 9.3485 9.3485 k = 0.0000 0.6541 0.9267 ( 7488 PWs) bands (ev): 0.8614 0.8614 1.3438 1.3438 1.7694 1.7694 2.0168 2.0168 2.7566 2.7566 4.3974 4.3974 4.6989 4.6989 5.4238 5.4238 6.0063 6.0063 6.2660 6.2660 6.7286 6.7286 6.7564 6.7565 6.9491 6.9492 7.2629 7.2629 7.4043 7.4043 7.4837 7.4837 7.8643 7.8643 8.0118 8.0118 9.0470 9.0470 9.1585 9.1585 9.3485 9.3485 k = 0.0200 0.6597 0.9108 ( 7484 PWs) bands (ev): 0.8519 0.8519 1.3492 1.3504 1.7824 1.7844 2.0333 2.0336 2.7426 2.7427 4.3823 4.3839 4.6782 4.6807 5.4335 5.4337 5.9843 5.9868 6.2717 6.2749 6.7270 6.7298 6.7629 6.7632 6.9409 6.9445 7.2596 7.2602 7.4123 7.4126 7.4958 7.4960 7.8620 7.8637 8.0368 8.0382 9.0047 9.0096 9.1783 9.1822 9.3382 9.3425 k = 0.0400 0.6654 0.8948 ( 7487 PWs) bands (ev): 0.8414 0.8415 1.3449 1.3471 1.8071 1.8109 2.0476 2.0482 2.7380 2.7382 4.3518 4.3544 4.6646 4.6688 5.4543 5.4548 5.9507 5.9547 6.2829 6.2884 6.7207 6.7262 6.7682 6.7687 6.9331 6.9401 7.2552 7.2563 7.4230 7.4238 7.5113 7.5117 7.8589 7.8626 8.0610 8.0639 8.9502 8.9571 9.2129 9.2176 9.3248 9.3333 k = 0.0600 0.6711 0.8789 ( 7485 PWs) bands (ev): 0.8304 0.8305 1.3330 1.3360 1.8414 1.8468 2.0585 2.0594 2.7434 2.7438 4.3077 4.3105 4.6579 4.6630 5.4849 5.4857 5.9098 5.9145 6.2953 6.3023 6.7106 6.7186 6.7721 6.7728 6.9257 6.9354 7.2498 7.2512 7.4358 7.4372 7.5299 7.5304 7.8556 7.8614 8.0847 8.0893 8.8927 8.9008 9.2505 9.2550 9.3090 9.3214 k = 0.0800 0.6768 0.8629 ( 7477 PWs) bands (ev): 0.8191 0.8193 1.3158 1.3193 1.8824 1.8892 2.0655 2.0667 2.7591 2.7596 4.2538 4.2561 4.6559 4.6611 5.5240 5.5251 5.8642 5.8691 6.3065 6.3144 6.6979 6.7077 6.7746 6.7753 6.9182 6.9300 7.2431 7.2447 7.4497 7.4518 7.5512 7.5516 7.8526 7.8608 8.1085 8.1149 8.8346 8.8435 9.2826 9.2895 9.2964 9.3095 k = 0.1000 0.6824 0.8470 ( 7479 PWs) bands (ev): 0.8080 0.8082 1.2954 1.2992 1.9279 1.9359 2.0686 2.0700 2.7846 2.7854 4.1939 4.1953 4.6563 4.6612 5.5700 5.5714 5.8155 5.8201 6.3154 6.3237 6.6834 6.6944 6.7755 6.7762 6.9105 6.9235 7.2346 7.2362 7.4634 7.4664 7.5748 7.5751 7.8512 7.8619 8.1331 8.1413 8.7767 8.7865 9.2681 9.2867 9.3269 9.3306 k = 0.1200 0.6881 0.8310 ( 7483 PWs) bands (ev): 0.7972 0.7975 1.2732 1.2771 1.9755 1.9849 2.0684 2.0697 2.8192 2.8202 4.1308 4.1312 4.6574 4.6617 5.6216 5.6231 5.7646 5.7686 6.3216 6.3301 6.6677 6.6796 6.7749 6.7753 6.9025 6.9160 7.2236 7.2251 7.4754 7.4795 7.6007 7.6007 7.8526 7.8658 8.1591 8.1692 8.7196 8.7303 9.2458 9.2676 9.3603 9.3618 k = 0.1400 0.6938 0.8151 ( 7481 PWs) bands (ev): 0.7871 0.7874 1.2502 1.2541 2.0230 2.0344 2.0664 2.0669 2.8617 2.8630 4.0663 4.0670 4.6584 4.6619 5.6770 5.6774 5.7138 5.7150 6.3254 6.3337 6.6516 6.6638 6.7726 6.7727 6.8941 6.9076 7.2097 7.2108 7.4844 7.4895 7.6281 7.6286 7.8581 7.8740 8.1871 8.1992 8.6638 8.6755 9.2210 9.2453 9.3882 9.3892 k = 0.1600 0.6994 0.7991 ( 7470 PWs) bands (ev): 0.7778 0.7782 1.2270 1.2309 2.0534 2.0607 2.0788 2.0847 2.9108 2.9125 4.0025 4.0044 4.6588 4.6615 5.6550 5.6596 5.7363 5.7402 6.3270 6.3350 6.6356 6.6479 6.7682 6.7685 6.8854 6.8985 7.1925 7.1933 7.4893 7.4955 7.6570 7.6583 7.8692 7.8874 8.2171 8.2314 8.6099 8.6231 9.1939 9.2199 9.4068 9.4112 k = 0.1800 0.7051 0.7831 ( 7471 PWs) bands (ev): 0.7696 0.7700 1.2041 1.2080 2.0506 2.0551 2.1214 2.1313 2.9654 2.9675 3.9417 3.9448 4.6583 4.6603 5.5998 5.6030 5.7967 5.8001 6.3269 6.3343 6.6200 6.6322 6.7617 6.7626 6.8765 6.8889 7.1721 7.1724 7.4898 7.4968 7.6874 7.6896 7.8866 7.9068 8.2487 8.2656 8.5590 8.5741 9.1642 9.1914 9.4150 9.4237 k = 0.2000 0.7108 0.7672 ( 7475 PWs) bands (ev): 0.7626 0.7631 1.1818 1.1855 2.0445 2.0488 2.1638 2.1750 3.0243 3.0268 3.8854 3.8896 4.6570 4.6582 5.5431 5.5453 5.8576 5.8608 6.3253 6.3321 6.6053 6.6173 6.7532 6.7547 6.8676 6.8790 7.1486 7.1488 7.4863 7.4938 7.7189 7.7223 7.9104 7.9322 8.2798 8.2998 8.5132 8.5310 9.1318 9.1597 9.4117 9.4247 k = 0.2200 0.7165 0.7512 ( 7473 PWs) bands (ev): 0.7570 0.7575 1.1601 1.1638 2.0383 2.0427 2.2019 2.2142 3.0865 3.0894 3.8351 3.8403 4.6549 4.6554 5.4854 5.4867 5.9176 5.9205 6.3227 6.3288 6.5918 6.6035 6.7424 6.7447 6.8590 6.8690 7.1224 7.1231 7.4797 7.4875 7.7513 7.7561 7.9400 7.9631 8.3056 8.3283 8.4785 8.4989 9.0968 9.1248 9.3976 9.4143 k = 0.2400 0.7221 0.7353 ( 7467 PWs) bands (ev): 0.7528 0.7533 1.1392 1.1427 2.0328 2.0375 2.2344 2.2475 3.1511 3.1543 3.7923 3.7984 4.6520 4.6522 5.4271 5.4275 5.9754 5.9777 6.3194 6.3246 6.5798 6.5911 6.7291 6.7324 6.8509 6.8594 7.0948 7.0959 7.4716 7.4796 7.7840 7.7906 7.9746 7.9987 8.3166 8.3363 8.4695 8.4872 9.0592 9.0868 9.3750 9.3943 k = 0.2600 0.7278 0.7193 ( 7479 PWs) bands (ev): 0.7502 0.7508 1.1190 1.1224 2.0284 2.0333 2.2600 2.2737 3.2171 3.2208 3.7582 3.7650 4.6482 4.6490 5.3679 5.3685 6.0294 6.0311 6.3155 6.3198 6.5695 6.5805 6.7134 6.7176 6.8436 6.8504 7.0665 7.0680 7.4636 7.4717 7.8165 7.8253 8.0133 8.0384 8.3067 8.3169 8.4929 8.5020 9.0191 9.0459 9.3463 9.3671 k = 0.2800 0.7335 0.7034 ( 7479 PWs) bands (ev): 0.7493 0.7499 1.0995 1.1028 2.0254 2.0307 2.2777 2.2919 3.2839 3.2881 3.7336 3.7409 4.6444 4.6456 5.3083 5.3097 6.0785 6.0791 6.3113 6.3147 6.5609 6.5714 6.6950 6.7003 6.8374 6.8423 7.0386 7.0403 7.4575 7.4657 7.8478 7.8593 8.0552 8.0812 8.2840 8.2859 8.5330 8.5351 8.9769 9.0026 9.3134 9.3351 k = 0.3000 0.7391 0.6874 ( 7483 PWs) bands (ev): 0.7501 0.7508 1.0806 1.0838 2.0241 2.0297 2.2871 2.3015 3.3507 3.3553 3.7191 3.7265 4.6409 4.6425 5.2489 5.2511 6.1206 6.1213 6.3068 6.3092 6.5536 6.5638 6.6742 6.6806 6.8326 6.8355 7.0118 7.0135 7.4550 7.4633 7.8764 7.8914 8.0996 8.1264 8.2542 8.2588 8.5765 8.5789 8.9329 8.9573 9.2780 9.3002 k = 0.3200 0.7448 0.6715 ( 7483 PWs) bands (ev): 0.7528 0.7535 1.0621 1.0651 2.0246 2.0305 2.2882 2.3026 3.4166 3.4217 3.7144 3.7216 4.6383 4.6401 5.1901 5.1932 6.1550 6.1570 6.3020 6.3033 6.5472 6.5571 6.6512 6.6589 6.8292 6.8302 6.9865 6.9882 7.4578 7.4664 7.9004 7.9192 8.1455 8.1734 8.2270 8.2373 8.6204 8.6261 8.8878 8.9106 9.2421 9.2644 k = 0.3400 0.7505 0.6555 ( 7488 PWs) bands (ev): 0.7573 0.7581 1.0437 1.0466 2.0269 2.0332 2.2816 2.2956 3.4810 3.4864 3.7186 3.7252 4.6371 4.6390 5.1324 5.1362 6.1818 6.1855 6.2968 6.2970 6.5410 6.5506 6.6266 6.6356 6.8262 6.8271 6.9631 6.9646 7.4674 7.4763 7.9169 7.9397 8.1921 8.2083 8.2195 8.2253 8.6628 8.6716 8.8424 8.8633 9.2077 9.2299 k = 0.3600 0.7562 0.6396 ( 7492 PWs) bands (ev): 0.7638 0.7646 1.0253 1.0280 2.0312 2.0379 2.2683 2.2818 3.5428 3.5487 3.7301 3.7359 4.6383 4.6401 5.0764 5.0809 6.2015 6.2068 6.2901 6.2910 6.5341 6.5435 6.6013 6.6117 6.8233 6.8258 6.9414 6.9426 7.4848 7.4943 7.9238 7.9493 8.2011 8.2199 8.2389 8.2696 8.6995 8.7123 8.7987 8.8164 9.1776 9.1995 k = 0.3800 0.7618 0.6236 ( 7496 PWs) bands (ev): 0.7722 0.7731 1.0064 1.0090 2.0375 2.0446 2.2498 2.2626 3.6013 3.6076 3.7469 3.7514 4.6429 4.6443 5.0226 5.0276 6.2150 6.2217 6.2823 6.2844 6.5262 6.5355 6.5762 6.5882 6.8210 6.8246 6.9213 6.9220 7.5105 7.5206 7.9202 7.9464 8.2076 8.2277 8.2834 8.3159 8.7188 8.7440 8.7661 8.7720 9.1557 9.1768 k = 0.4000 0.7675 0.6077 ( 7493 PWs) bands (ev): 0.7826 0.7835 0.9868 0.9893 2.0458 2.0533 2.2276 2.2397 3.6554 3.6620 3.7664 3.7696 4.6518 4.6527 4.9719 4.9773 6.2230 6.2310 6.2732 6.2766 6.5172 6.5264 6.5524 6.5661 6.8187 6.8231 6.9022 6.9024 7.5444 7.5553 7.9079 7.9328 8.2247 8.2443 8.3237 8.3582 8.6986 8.7291 8.7655 8.7661 9.1460 9.1656 k = 0.4200 0.7732 0.5917 ( 7492 PWs) bands (ev): 0.7951 0.7960 0.9661 0.9684 2.0559 2.0639 2.2036 2.2147 3.7041 3.7108 3.7864 3.7878 4.6664 4.6665 4.9250 4.9306 6.2263 6.2353 6.2626 6.2673 6.5075 6.5166 6.5309 6.5465 6.8160 6.8208 6.8833 6.8837 7.5857 7.5976 7.8897 7.9126 8.2477 8.2661 8.3556 8.3915 8.6700 8.6964 8.7681 8.7717 9.1513 9.1686 k = 0.4400 0.7788 0.5758 ( 7503 PWs) bands (ev): 0.8095 0.8105 0.9440 0.9462 2.0678 2.0764 2.1792 2.1893 3.7463 3.7530 3.8040 3.8043 4.6869 4.6876 4.8830 4.8886 6.2257 6.2350 6.2504 6.2564 6.4980 6.5066 6.5124 6.5301 6.8129 6.8177 6.8645 6.8654 7.6332 7.6460 7.8681 7.8888 8.2720 8.2893 8.3733 8.4081 8.6551 8.6769 8.7608 8.7652 9.1705 9.1853 k = 0.4600 0.7845 0.5598 ( 7499 PWs) bands (ev): 0.8261 0.8269 0.9200 0.9221 2.0813 2.0906 2.1562 2.1649 3.7807 3.7872 3.8161 3.8182 4.7147 4.7165 4.8467 4.8520 6.2213 6.2303 6.2367 6.2441 6.4895 6.4973 6.4976 6.5172 6.8093 6.8140 6.8455 6.8469 7.6852 7.6990 7.8449 7.8637 8.2935 8.3101 8.3717 8.4019 8.6615 8.6754 8.7464 8.7522 9.1997 9.2122 k = 0.4800 0.7902 0.5439 ( 7500 PWs) bands (ev): 0.8446 0.8452 0.8939 0.8961 2.0954 2.1064 2.1363 2.1429 3.8067 3.8126 3.8228 3.8267 4.7505 4.7533 4.8169 4.8216 6.2134 6.2211 6.2218 6.2307 6.4828 6.4866 6.4895 6.5080 6.8050 6.8098 6.8264 6.8279 7.7396 7.7546 7.8216 7.8386 8.3078 8.3240 8.3524 8.3775 8.6857 8.6894 8.7305 8.7401 9.2345 9.2452 k = 0.5000 0.7959 0.5279 ( 7496 PWs) bands (ev): 0.8605 0.8641 0.8666 0.8728 2.1048 2.1213 2.1259 2.1266 3.8231 3.8237 3.8275 3.8301 4.7932 4.7953 4.7976 4.7984 6.2015 6.2069 6.2080 6.2165 6.4783 6.4794 6.4838 6.5020 6.7978 6.8032 6.8098 6.8105 7.7868 7.8039 7.8068 7.8215 8.3061 8.3211 8.3270 8.3497 8.7067 8.7187 8.7190 8.7402 9.2693 9.2752 k = 0.5000 0.7959 0.5279 ( 7496 PWs) bands (ev): 0.8605 0.8641 0.8666 0.8728 2.1048 2.1213 2.1259 2.1266 3.8231 3.8237 3.8275 3.8301 4.7932 4.7953 4.7976 4.7984 6.2015 6.2069 6.2080 6.2165 6.4783 6.4794 6.4838 6.5020 6.7978 6.8032 6.8098 6.8105 7.7868 7.8039 7.8068 7.8215 8.3061 8.3211 8.3270 8.3497 8.7067 8.7187 8.7190 8.7402 9.2694 9.2755 k = 0.5000 0.7808 0.5065 ( 7502 PWs) bands (ev): 0.8467 0.8503 0.8531 0.8589 2.1100 2.1256 2.1312 2.1314 3.8374 3.8379 3.8426 3.8450 4.8322 4.8339 4.8364 4.8367 6.1639 6.1693 6.1696 6.1776 6.4659 6.4669 6.4711 6.4896 6.7647 6.7697 6.7767 6.7774 7.8298 7.8477 7.8514 7.8646 8.2583 8.2708 8.2763 8.2949 8.7370 8.7472 8.7543 8.7673 9.3031 9.3086 k = 0.5000 0.7657 0.4851 ( 7498 PWs) bands (ev): 0.8274 0.8310 0.8340 0.8393 2.1216 2.1362 2.1424 2.1426 3.8546 3.8550 3.8604 3.8627 4.8726 4.8739 4.8762 4.8763 6.1277 6.1325 6.1331 6.1399 6.4512 6.4544 6.4572 6.4759 6.7314 6.7357 6.7434 6.7439 7.8712 7.8889 7.8937 7.9044 8.2147 8.2238 8.2291 8.2436 8.7567 8.7634 8.7778 8.7823 9.3316 9.3376 k = 0.5000 0.7506 0.4637 ( 7486 PWs) bands (ev): 0.8028 0.8064 0.8095 0.8143 2.1396 2.1531 2.1598 2.1601 3.8743 3.8746 3.8807 3.8828 4.9137 4.9147 4.9163 4.9170 6.0934 6.0973 6.0988 6.1039 6.4350 6.4405 6.4422 6.4608 6.6992 6.7027 6.7110 6.7111 7.9047 7.9203 7.9262 7.9322 8.1837 8.1876 8.1924 8.2015 8.7618 8.7640 8.7811 8.7852 9.3590 9.3649 k = 0.5000 0.7355 0.4423 ( 7490 PWs) bands (ev): 0.7735 0.7769 0.7802 0.7844 2.1638 2.1763 2.1834 2.1837 3.8961 3.8964 3.9029 3.9049 4.9549 4.9556 4.9562 4.9575 6.0618 6.0646 6.0670 6.0703 6.4173 6.4254 6.4258 6.4441 6.6691 6.6718 6.6803 6.6807 7.9205 7.9307 7.9360 7.9365 8.1737 8.1767 8.1770 8.1772 8.7485 8.7515 8.7632 8.7755 9.3903 9.3950 k = 0.5000 0.7204 0.4210 ( 7494 PWs) bands (ev): 0.7399 0.7432 0.7466 0.7501 2.1939 2.2053 2.2128 2.2131 3.9197 3.9200 3.9268 3.9286 4.9950 4.9953 4.9956 4.9971 6.0337 6.0353 6.0387 6.0399 6.3982 6.4079 6.4088 6.4256 6.6420 6.6441 6.6524 6.6533 7.9100 7.9123 7.9135 7.9180 8.1776 8.1866 8.1872 8.1961 8.7198 8.7282 8.7317 8.7515 9.4275 9.4305 k = 0.5000 0.7053 0.3996 ( 7478 PWs) bands (ev): 0.7028 0.7058 0.7093 0.7123 2.2294 2.2397 2.2476 2.2478 3.9448 3.9452 3.9521 3.9537 5.0316 5.0334 5.0337 5.0345 6.0100 6.0104 6.0136 6.0147 6.3778 6.3887 6.3910 6.4053 6.6187 6.6204 6.6279 6.6296 7.8710 7.8760 7.8767 7.8790 8.1964 8.2118 8.2166 8.2280 8.6840 8.6933 8.6978 8.7193 9.4700 9.4715 k = 0.5000 0.6902 0.3782 ( 7486 PWs) bands (ev): 0.6628 0.6656 0.6691 0.6715 2.2696 2.2789 2.2871 2.2873 3.9712 3.9717 3.9787 3.9800 5.0645 5.0681 5.0682 5.0684 5.9910 5.9920 5.9926 5.9962 6.3564 6.3685 6.3722 6.3836 6.5993 6.6009 6.6072 6.6095 7.8215 7.8282 7.8301 7.8306 8.2184 8.2366 8.2458 8.2578 8.6501 8.6573 8.6691 8.6876 9.5157 9.5165 k = 0.5000 0.6751 0.3568 ( 7490 PWs) bands (ev): 0.6205 0.6231 0.6266 0.6285 2.3142 2.3225 2.3309 2.3312 3.9987 3.9994 4.0062 4.0074 5.0925 5.0971 5.0977 5.0981 5.9780 5.9783 5.9805 5.9844 6.3348 6.3479 6.3531 6.3613 6.5838 6.5854 6.5903 6.5931 7.7681 7.7757 7.7769 7.7785 8.2301 8.2477 8.2603 8.2713 8.6299 8.6362 8.6530 8.6665 9.5624 9.5632 k = 0.5000 0.6600 0.3354 ( 7480 PWs) bands (ev): 0.5766 0.5789 0.5824 0.5839 2.3625 2.3698 2.3783 2.3790 4.0271 4.0280 4.0347 4.0355 5.1140 5.1196 5.1208 5.1215 5.9709 5.9733 5.9765 5.9800 6.3140 6.3279 6.3346 6.3395 6.5718 6.5735 6.5768 6.5800 7.7131 7.7212 7.7218 7.7237 8.2214 8.2356 8.2490 8.2579 8.6343 8.6407 8.6586 8.6650 9.6079 9.6100 k = 0.5000 0.6449 0.3140 ( 7472 PWs) bands (ev): 0.5316 0.5337 0.5372 0.5383 2.4140 2.4204 2.4289 2.4300 4.0563 4.0574 4.0638 4.0644 5.1281 5.1344 5.1360 5.1372 5.9716 5.9763 5.9801 5.9835 6.2952 6.3097 6.3179 6.3195 6.5628 6.5646 6.5662 6.5697 7.6574 7.6659 7.6660 7.6678 8.1901 8.1999 8.2118 8.2181 8.6639 8.6708 8.6858 8.6866 9.6506 9.6549 k = 0.5000 0.6298 0.2926 ( 7472 PWs) bands (ev): 0.4860 0.4879 0.4914 0.4921 2.4683 2.4738 2.4823 2.4838 4.0861 4.0874 4.0936 4.0939 5.1343 5.1412 5.1430 5.1446 5.9798 5.9868 5.9906 5.9941 6.2799 6.2950 6.3030 6.3044 6.5564 6.5580 6.5581 6.5617 7.6015 7.6101 7.6105 7.6116 8.1409 8.1473 8.1568 8.1610 8.7109 8.7180 8.7243 8.7310 9.6889 9.6963 k = 0.5000 0.6147 0.2712 ( 7476 PWs) bands (ev): 0.4403 0.4421 0.4454 0.4458 2.5249 2.5296 2.5381 2.5399 4.1164 4.1180 4.1239 4.1239 5.1328 5.1401 5.1417 5.1439 5.9939 6.0026 6.0058 6.0100 6.2702 6.2858 6.2921 6.2956 6.5518 6.5521 6.5533 6.5554 7.5457 7.5546 7.5554 7.5556 8.0808 8.0848 8.0922 8.0948 8.7679 8.7741 8.7747 8.7854 9.7209 9.7320 k = 0.5000 0.5996 0.2498 ( 7486 PWs) bands (ev): 0.3949 0.3964 0.3997 0.3999 2.5833 2.5873 2.5957 2.5979 4.1471 4.1490 4.1543 4.1546 5.1245 5.1319 5.1331 5.1359 6.0111 6.0202 6.0224 6.0277 6.2689 6.2847 6.2893 6.2937 6.5469 6.5493 6.5499 6.5505 7.4903 7.4998 7.5001 7.5008 8.0148 8.0174 8.0230 8.0245 8.8300 8.8304 8.8360 8.8450 9.7455 9.7606 k = 0.5000 0.5845 0.2284 ( 7486 PWs) bands (ev): 0.3500 0.3515 0.3544 0.3547 2.6432 2.6464 2.6548 2.6574 4.1781 4.1803 4.1848 4.1856 5.1105 5.1178 5.1183 5.1216 6.0279 6.0354 6.0365 6.0431 6.2788 6.2943 6.2977 6.3007 6.5430 6.5463 6.5475 6.5476 7.4355 7.4456 7.4460 7.4471 7.9463 7.9479 7.9523 7.9529 8.8899 8.8944 8.8991 8.9069 9.7615 9.7758 k = 0.5000 0.5694 0.2070 ( 7494 PWs) bands (ev): 0.3061 0.3074 0.3101 0.3105 2.7043 2.7068 2.7150 2.7180 4.2090 4.2116 4.2155 4.2166 5.0922 5.0990 5.0991 5.1027 6.0413 6.0450 6.0454 6.0531 6.3014 6.3158 6.3177 6.3185 6.5397 6.5425 6.5455 6.5468 7.3816 7.3924 7.3936 7.3947 7.8774 7.8786 7.8818 7.8820 8.9503 8.9592 8.9621 8.9690 9.7688 9.7820 k = 0.5000 0.5543 0.1856 ( 7488 PWs) bands (ev): 0.2633 0.2645 0.2669 0.2675 2.7660 2.7678 2.7760 2.7794 4.2399 4.2427 4.2460 4.2475 5.0709 5.0764 5.0772 5.0804 6.0486 6.0487 6.0499 6.0571 6.3351 6.3442 6.3476 6.3506 6.5364 6.5385 6.5437 6.5462 7.3291 7.3412 7.3432 7.3441 7.8096 7.8105 7.8129 7.8129 9.0098 9.0227 9.0231 9.0295 9.7682 9.7780 k = 0.5000 0.5392 0.1643 ( 7486 PWs) bands (ev): 0.2219 0.2229 0.2251 0.2258 2.8282 2.8293 2.8373 2.8411 4.2703 4.2735 4.2762 4.2781 5.0480 5.0519 5.0534 5.0563 6.0477 6.0481 6.0542 6.0567 6.3763 6.3773 6.3863 6.3905 6.5331 6.5338 6.5414 6.5457 7.2788 7.2929 7.2955 7.2960 7.7439 7.7448 7.7463 7.7464 9.0668 9.0804 9.0834 9.0867 9.7624 9.7681 k = 0.5000 0.5241 0.1429 ( 7490 PWs) bands (ev): 0.1821 0.1830 0.1849 0.1857 2.8903 2.8908 2.8987 2.9028 4.3001 4.3034 4.3057 4.3080 5.0244 5.0267 5.0289 5.0314 6.0445 6.0453 6.0538 6.0557 6.4132 6.4210 6.4271 6.4340 6.5278 6.5301 6.5384 6.5448 7.2317 7.2486 7.2512 7.2518 7.6809 7.6818 7.6826 7.6830 9.1196 9.1320 9.1386 9.1395 9.7543 9.7549 k = 0.5000 0.5090 0.1215 ( 7498 PWs) bands (ev): 0.1440 0.1449 0.1466 0.1474 2.9520 2.9521 2.9597 2.9642 4.3287 4.3323 4.3342 4.3369 5.0013 5.0020 5.0047 5.0069 6.0404 6.0418 6.0500 6.0557 6.4474 6.4630 6.4647 6.4763 6.5208 6.5306 6.5353 6.5440 7.1891 7.2098 7.2112 7.2133 7.6210 7.6220 7.6222 7.6232 9.1663 9.1759 9.1833 9.1887 9.7426 9.7502 k = 0.5000 0.4939 0.1001 ( 7498 PWs) bands (ev): 0.1078 0.1086 0.1101 0.1110 3.0125 3.0132 3.0201 3.0247 4.3559 4.3594 4.3610 4.3641 4.9788 4.9797 4.9818 4.9838 6.0363 6.0386 6.0463 6.0553 6.4736 6.4798 6.4937 6.5047 6.5229 6.5410 6.5452 6.5457 7.1529 7.1772 7.1782 7.1815 7.5645 7.5650 7.5660 7.5670 9.2054 9.2102 9.2187 9.2290 9.7369 9.7520 k = 0.5000 0.4788 0.0787 ( 7502 PWs) bands (ev): 0.0736 0.0744 0.0756 0.0767 3.0720 3.0732 3.0793 3.0842 4.3808 4.3843 4.3857 4.3891 4.9580 4.9606 4.9613 4.9631 6.0329 6.0362 6.0433 6.0551 6.4748 6.4834 6.4854 6.5023 6.5537 6.5550 6.5689 6.5739 7.1247 7.1506 7.1552 7.1578 7.5114 7.5114 7.5134 7.5145 9.2339 9.2356 9.2440 9.2585 9.7409 9.7634 k = 0.5000 0.4637 0.0573 ( 7492 PWs) bands (ev): 0.0416 0.0423 0.0434 0.0444 3.1300 3.1316 3.1371 3.1421 4.4030 4.4061 4.4076 4.4111 4.9409 4.9439 4.9448 4.9459 6.0303 6.0348 6.0413 6.0555 6.4592 6.4661 6.4756 6.4872 6.5714 6.5852 6.5986 6.6034 7.1061 7.1324 7.1416 7.1431 7.4613 7.4618 7.4645 7.4657 9.2479 9.2569 9.2597 9.2772 9.7561 9.7847 k = 0.5000 0.4486 0.0359 ( 7492 PWs) bands (ev): 0.0118 0.0125 0.0134 0.0145 3.1861 3.1882 3.1930 3.1981 4.4217 4.4243 4.4258 4.4294 4.9282 4.9306 4.9330 4.9333 6.0287 6.0345 6.0403 6.0565 6.4375 6.4413 6.4563 6.4656 6.5883 6.6111 6.6226 6.6285 7.0974 7.1225 7.1371 7.1372 7.4147 7.4158 7.4192 7.4206 9.2545 9.2678 9.2708 9.2870 9.7816 9.8147 k = 0.5000 0.4335 0.0145 ( 7492 PWs) bands (ev): -0.0157 -0.0150 -0.0143 -0.0132 3.2400 3.2425 3.2465 3.2516 4.4362 4.4382 4.4398 4.4432 4.9207 4.9222 4.9251 4.9266 6.0279 6.0352 6.0402 6.0580 6.4114 6.4124 6.4297 6.4389 6.6028 6.6311 6.6406 6.6482 7.0975 7.1199 7.1389 7.1400 7.3717 7.3733 7.3778 7.3791 9.2567 9.2713 9.2794 9.2912 9.8148 9.8508 k = 0.5000 0.4184-0.0069 ( 7482 PWs) bands (ev): -0.0407 -0.0400 -0.0395 -0.0384 3.2912 3.2939 3.2973 3.3024 4.4463 4.4476 4.4491 4.4523 4.9188 4.9189 4.9226 4.9250 6.0275 6.0366 6.0406 6.0597 6.3806 6.3825 6.3984 6.4083 6.6146 6.6458 6.6534 6.6628 7.1039 7.1226 7.1458 7.1477 7.3326 7.3347 7.3405 7.3415 9.2575 9.2727 9.2852 9.2928 9.8523 9.8899 k = 0.5000 0.4033-0.0283 ( 7490 PWs) bands (ev): -0.0633 -0.0626 -0.0622 -0.0611 3.3392 3.3420 3.3449 3.3498 4.4518 4.4525 4.4538 4.4565 4.9208 4.9223 4.9255 4.9283 6.0272 6.0381 6.0410 6.0611 6.3477 6.3524 6.3649 6.3757 6.6242 6.6565 6.6624 6.6734 7.1136 7.1279 7.1551 7.1573 7.2978 7.3005 7.3077 7.3080 9.2587 9.2742 9.2904 9.2944 9.8915 9.9250 k = 0.5000 0.3882-0.0497 ( 7490 PWs) bands (ev): -0.0834 -0.0826 -0.0824 -0.0813 3.3836 3.3864 3.3888 3.3934 4.4533 4.4534 4.4545 4.4566 4.9273 4.9305 4.9329 4.9357 6.0264 6.0393 6.0409 6.0615 6.3156 6.3230 6.3316 6.3432 6.6321 6.6639 6.6689 6.6808 7.1236 7.1329 7.1635 7.1656 7.2688 7.2720 7.2793 7.2804 9.2616 9.2768 9.2961 9.2973 9.9300 9.9550 k = 0.5000 0.3731-0.0711 ( 7482 PWs) bands (ev): -0.1008 -0.1001 -0.1000 -0.0990 3.4237 3.4265 3.4284 3.4326 4.4512 4.4515 4.4519 4.4534 4.9373 4.9422 4.9438 4.9462 6.0247 6.0392 6.0396 6.0600 6.2863 6.2962 6.3007 6.3127 6.6389 6.6689 6.6737 6.6859 7.1310 7.1353 7.1669 7.1688 7.2483 7.2517 7.2566 7.2596 9.2664 9.2808 9.3021 9.3028 9.9663 9.9847 k = 0.5000 0.3580-0.0924 ( 7490 PWs) bands (ev): -0.1156 -0.1150 -0.1148 -0.1140 3.4592 3.4617 3.4632 3.4670 4.4469 4.4472 4.4475 4.4482 4.9495 4.9558 4.9567 4.9583 6.0215 6.0363 6.0374 6.0560 6.2617 6.2734 6.2743 6.2862 6.6448 6.6720 6.6775 6.6891 7.1333 7.1334 7.1618 7.1637 7.2388 7.2411 7.2420 7.2460 9.2730 9.2860 9.3085 9.3105 9.9989 10.0122 k = 0.5000 0.3429-0.1138 ( 7490 PWs) bands (ev): -0.1278 -0.1273 -0.1270 -0.1263 3.4894 3.4915 3.4926 3.4959 4.4414 4.4418 4.4421 4.4423 4.9625 4.9697 4.9701 4.9705 6.0172 6.0310 6.0337 6.0494 6.2430 6.2536 6.2556 6.2649 6.6501 6.6734 6.6806 6.6910 7.1276 7.1305 7.1502 7.1522 7.2331 7.2382 7.2388 7.2407 9.2807 9.2918 9.3158 9.3184 10.0269 10.0366 k = 0.5000 0.3278-0.1352 ( 7482 PWs) bands (ev): -0.1373 -0.1369 -0.1365 -0.1359 3.5138 3.5154 3.5162 3.5188 4.4357 4.4361 4.4366 4.4371 4.9748 4.9814 4.9824 4.9825 6.0123 6.0240 6.0286 6.0408 6.2304 6.2387 6.2430 6.2493 6.6550 6.6734 6.6832 6.6918 7.1202 7.1239 7.1376 7.1394 7.2307 7.2358 7.2411 7.2429 9.2884 9.2973 9.3232 9.3257 10.0495 10.0564 k = 0.5000 0.3127-0.1566 ( 7486 PWs) bands (ev): -0.1441 -0.1438 -0.1432 -0.1428 3.5319 3.5329 3.5334 3.5353 4.4310 4.4312 4.4323 4.4327 4.9850 4.9897 4.9925 4.9926 6.0082 6.0167 6.0238 6.0321 6.2231 6.2290 6.2351 6.2389 6.6594 6.6722 6.6855 6.6916 7.1137 7.1168 7.1272 7.1286 7.2310 7.2348 7.2444 7.2456 9.2954 9.3015 9.3296 9.3316 10.0663 10.0707 k = 0.5000 0.2976-0.1780 ( 7486 PWs) bands (ev): -0.1481 -0.1480 -0.1472 -0.1470 3.5433 3.5436 3.5438 3.5450 4.4279 4.4279 4.4295 4.4297 4.9922 4.9946 4.9990 4.9991 6.0060 6.0105 6.0209 6.0251 6.2201 6.2231 6.2311 6.2329 6.6634 6.6700 6.6876 6.6907 7.1095 7.1113 7.1207 7.1215 7.2323 7.2343 7.2468 7.2474 9.3006 9.3037 9.3341 9.3352 10.0770 10.0791 k = 0.5000 0.2825-0.1994 ( 7490 PWs) bands (ev): -0.1494 -0.1494 -0.1485 -0.1485 3.5473 3.5473 3.5477 3.5477 4.4268 4.4268 4.4286 4.4286 4.9955 4.9955 5.0013 5.0013 6.0068 6.0068 6.0212 6.0212 6.2202 6.2202 6.2304 6.2304 6.6670 6.6670 6.6893 6.6893 7.1087 7.1087 7.1188 7.1188 7.2335 7.2335 7.2478 7.2478 9.3035 9.3035 9.3361 9.3361 10.0812 10.0812 k = 0.5000 0.2825 0.7273 ( 7470 PWs) bands (ev): 0.4450 0.4450 1.0771 1.0771 2.0253 2.0253 2.5455 2.5455 3.4542 3.4542 4.4963 4.4963 4.6916 4.6916 5.2122 5.2122 5.4813 5.4813 6.0467 6.0467 6.3630 6.3630 6.3940 6.3940 6.8094 6.8094 7.1331 7.1331 7.4005 7.4005 7.6486 7.6486 8.0694 8.0694 8.3636 8.3636 8.7965 8.7965 9.1241 9.1241 9.2430 9.2430 k = 0.4857 0.2745 0.7065 ( 7471 PWs) bands (ev): 0.4356 0.4358 1.0846 1.0851 2.0257 2.0261 2.5480 2.5487 3.4544 3.4564 4.4949 4.4953 4.6890 4.6912 5.2106 5.2118 5.4832 5.4862 6.0475 6.0502 6.3621 6.3652 6.3927 6.3962 6.8081 6.8090 7.1323 7.1328 7.3990 7.3998 7.6468 7.6483 8.0598 8.0621 8.3699 8.3731 8.7846 8.7902 9.1226 9.1289 9.2358 9.2449 k = 0.4714 0.2664 0.6858 ( 7478 PWs) bands (ev): 0.4091 0.4094 1.1061 1.1070 2.0274 2.0281 2.5562 2.5575 3.4568 3.4609 4.4914 4.4921 4.6837 4.6879 5.2075 5.2097 5.4912 5.4969 6.0525 6.0578 6.3624 6.3685 6.3925 6.3993 6.8051 6.8069 7.1303 7.1314 7.3952 7.3969 7.6428 7.6456 8.0358 8.0398 8.3902 8.3961 8.7565 8.7664 9.1229 9.1349 9.2268 9.2435 k = 0.4571 0.2583 0.6650 ( 7479 PWs) bands (ev): 0.3690 0.3693 1.1378 1.1392 2.0307 2.0318 2.5699 2.5718 3.4616 3.4676 4.4859 4.4868 4.6755 4.6815 5.2045 5.2076 5.5040 5.5118 6.0615 6.0690 6.3642 6.3725 6.3940 6.4035 6.8004 6.8029 7.1272 7.1288 7.3893 7.3917 7.6364 7.6407 8.0023 8.0070 8.4194 8.4278 8.7154 8.7279 9.1207 9.1372 9.2236 9.2449 k = 0.4429 0.2502 0.6442 ( 7476 PWs) bands (ev): 0.3191 0.3195 1.1756 1.1773 2.0361 2.0377 2.5889 2.5914 3.4686 3.4764 4.4787 4.4796 4.6647 4.6721 5.2031 5.2071 5.5199 5.5292 6.0739 6.0833 6.3673 6.3765 6.3979 6.4090 6.7939 6.7971 7.1232 7.1253 7.3811 7.3843 7.6275 7.6332 7.9631 7.9680 8.4529 8.4645 8.6649 8.6790 9.1135 9.1323 9.2308 9.2535 k = 0.4286 0.2422 0.6234 ( 7473 PWs) bands (ev): 0.2627 0.2631 1.2157 1.2177 2.0442 2.0462 2.6129 2.6160 3.4776 3.4873 4.4701 4.4711 4.6516 4.6598 5.2047 5.2095 5.5373 5.5475 6.0888 6.0996 6.3718 6.3801 6.4051 6.4161 6.7857 6.7893 7.1183 7.1208 7.3708 7.3748 7.6159 7.6231 7.9208 7.9255 8.4840 8.5026 8.6096 8.6270 9.1025 9.1224 9.2464 9.2687 k = 0.4143 0.2341 0.6026 ( 7473 PWs) bands (ev): 0.2022 0.2025 1.2554 1.2575 2.0555 2.0580 2.6416 2.6454 3.4887 3.4999 4.4603 4.4617 4.6366 4.6453 5.2099 5.2158 5.5552 5.5659 6.1051 6.1167 6.3777 6.3836 6.4156 6.4252 6.7757 6.7795 7.1126 7.1154 7.3585 7.3631 7.6013 7.6101 7.8771 7.8815 8.4914 8.5223 8.5699 8.5952 9.0902 9.1106 9.2665 9.2879 k = 0.4000 0.2260 0.5819 ( 7473 PWs) bands (ev): 0.1391 0.1394 1.2925 1.2947 2.0703 2.0734 2.6749 2.6794 3.5015 3.5142 4.4498 4.4518 4.6206 4.6293 5.2191 5.2261 5.5728 5.5835 6.1215 6.1333 6.3842 6.3882 6.4291 6.4367 6.7640 6.7680 7.1059 7.1091 7.3441 7.3494 7.5834 7.5937 7.8334 7.8379 8.4496 8.4705 8.5988 8.6123 9.0783 9.0991 9.2883 9.3085 k = 0.3857 0.2180 0.5611 ( 7478 PWs) bands (ev): 0.0749 0.0751 1.3258 1.3281 2.0887 2.0924 2.7127 2.7179 3.5160 3.5300 4.4389 4.4418 4.6044 4.6128 5.2321 5.2403 5.5898 5.6003 6.1365 6.1480 6.3897 6.3952 6.4452 6.4510 6.7509 6.7548 7.0981 7.1017 7.3277 7.3337 7.5621 7.5735 7.7912 7.7960 8.3877 8.4037 8.6410 8.6503 9.0675 9.0886 9.3100 9.3288 k = 0.3714 0.2099 0.5403 ( 7482 PWs) bands (ev): 0.0102 0.0104 1.3545 1.3568 2.1102 2.1146 2.7547 2.7606 3.5322 3.5471 4.4280 4.4318 4.5889 4.5968 5.2487 5.2580 5.6060 5.6161 6.1490 6.1598 6.3945 6.4034 6.4633 6.4682 6.7368 6.7405 7.0891 7.0932 7.3093 7.3159 7.5372 7.5495 7.7517 7.7571 8.3216 8.3353 8.6849 8.6934 9.0584 9.0794 9.3307 9.3475 k = 0.3571 0.2018 0.5195 ( 7479 PWs) bands (ev): -0.0543 -0.0541 1.3784 1.3808 2.1341 2.1391 2.8010 2.8077 3.5498 3.5655 4.4172 4.4221 4.5753 4.5826 5.2682 5.2786 5.6215 5.6312 6.1584 6.1684 6.3991 6.4110 6.4825 6.4873 6.7222 6.7256 7.0784 7.0831 7.2889 7.2962 7.5094 7.5217 7.7161 7.7219 8.2552 8.2674 8.7292 8.7381 9.0510 9.0719 9.3496 9.3639 k = 0.3429 0.1937 0.4987 ( 7479 PWs) bands (ev): -0.1181 -0.1179 1.3979 1.4003 2.1595 2.1650 2.8515 2.8588 3.5690 3.5851 4.4065 4.4124 4.5646 4.5712 5.2903 5.3017 5.6362 5.6455 6.1645 6.1737 6.4029 6.4172 6.5009 6.5063 6.7081 6.7112 7.0657 7.0711 7.2665 7.2745 7.4798 7.4915 7.6850 7.6907 8.1901 8.2012 8.7734 8.7831 9.0459 9.0663 9.3662 9.3776 k = 0.3286 0.1857 0.4780 ( 7480 PWs) bands (ev): -0.1807 -0.1805 1.4134 1.4159 2.1850 2.1909 2.9060 2.9139 3.5898 3.6059 4.3960 4.4026 4.5578 4.5638 5.3144 5.3267 5.6504 5.6592 6.1674 6.1759 6.4051 6.4210 6.5161 6.5224 6.6960 6.6986 7.0506 7.0567 7.2424 7.2514 7.4502 7.4605 7.6580 7.6634 8.1273 8.1375 8.8165 8.8272 9.0434 9.0631 9.3804 9.3889 k = 0.3143 0.1776 0.4572 ( 7478 PWs) bands (ev): -0.2419 -0.2417 1.4257 1.4282 2.2094 2.2156 2.9643 2.9728 3.6125 3.6284 4.3855 4.3924 4.5559 4.5613 5.3401 5.3531 5.6639 5.6724 6.1674 6.1754 6.4049 6.4214 6.5256 6.5326 6.6869 6.6891 7.0326 7.0395 7.2175 7.2278 7.4221 7.4310 7.6343 7.6396 8.0675 8.0770 8.8576 8.8694 9.0446 9.0631 9.3920 9.3981 k = 0.3000 0.1695 0.4364 ( 7478 PWs) bands (ev): -0.3015 -0.3013 1.4355 1.4379 2.2316 2.2379 3.0261 3.0349 3.6374 3.6527 4.3746 4.3815 4.5597 4.5644 5.3669 5.3804 5.6767 5.6850 6.1648 6.1722 6.4010 6.4173 6.5278 6.5356 6.6803 6.6835 7.0113 7.0191 7.1935 7.2055 7.3968 7.4045 7.6134 7.6187 8.0110 8.0200 8.8950 8.9080 9.0509 9.0675 9.4009 9.4058 k = 0.2857 0.1614 0.4156 ( 7474 PWs) bands (ev): -0.3592 -0.3590 1.4435 1.4459 2.2506 2.2569 3.0909 3.0999 3.6651 3.6796 4.3633 4.3699 4.5696 4.5735 5.3943 5.4082 5.6889 5.6971 6.1595 6.1665 6.3921 6.4074 6.5232 6.5323 6.6744 6.6799 6.9868 6.9953 7.1727 7.1866 7.3746 7.3816 7.5945 7.6004 7.9584 7.9668 8.9270 8.9410 9.0641 9.0778 9.4068 9.4120 k = 0.2714 0.1534 0.3948 ( 7471 PWs) bands (ev): -0.4148 -0.4146 1.4502 1.4526 2.2659 2.2719 3.1580 3.1671 3.6960 3.7095 4.3518 4.3578 4.5853 4.5884 5.4220 5.4360 5.7003 5.7085 6.1513 6.1578 6.3774 6.3910 6.5141 6.5250 6.6664 6.6746 6.9597 6.9689 7.1569 7.1729 7.3553 7.3621 7.5774 7.5842 7.9099 7.9179 8.9523 8.9669 9.0850 9.0951 9.4098 9.4160 k = 0.2571 0.1453 0.3740 ( 7472 PWs) bands (ev): -0.4683 -0.4681 1.4562 1.4585 2.2768 2.2825 3.2267 3.2358 3.7309 3.7432 4.3402 4.3456 4.6067 4.6089 5.4494 5.4633 5.7107 5.7190 6.1394 6.1457 6.3563 6.3682 6.5024 6.5154 6.6540 6.6646 6.9318 6.9417 7.1471 7.1648 7.3383 7.3456 7.5618 7.5699 7.8656 7.8732 8.9715 8.9862 9.1118 9.1186 9.4101 9.4177 k = 0.2429 0.1372 0.3533 ( 7476 PWs) bands (ev): -0.5194 -0.5192 1.4619 1.4642 2.2832 2.2886 3.2963 3.3050 3.7703 3.7813 4.3287 4.3335 4.6330 4.6347 5.4762 5.4897 5.7200 5.7284 6.1230 6.1292 6.3293 6.3401 6.4891 6.5039 6.6360 6.6487 6.9054 6.9160 7.1428 7.1616 7.3230 7.3314 7.5476 7.5571 7.8257 7.8329 8.9870 9.0013 9.1406 9.1460 9.4080 9.4182 k = 0.2286 0.1292 0.3325 ( 7473 PWs) bands (ev): -0.5681 -0.5679 1.4676 1.4698 2.2851 2.2900 3.3658 3.3740 3.8149 3.8246 4.3177 4.3220 4.6634 4.6653 5.5018 5.5146 5.7280 5.7365 6.1010 6.1070 6.2977 6.3082 6.4744 6.4904 6.6125 6.6269 6.8827 6.8940 7.1426 7.1622 7.3090 7.3187 7.5344 7.5456 7.7901 7.7969 9.0008 9.0144 9.1676 9.1746 9.4059 9.4199 k = 0.2143 0.1211 0.3117 ( 7465 PWs) bands (ev): -0.6142 -0.6140 1.4735 1.4757 2.2827 2.2872 3.4346 3.4420 3.8650 3.8734 4.3074 4.3112 4.6974 4.7000 5.5256 5.5373 5.7344 5.7430 6.0725 6.0785 6.2629 6.2740 6.4586 6.4749 6.5844 6.6000 6.8652 6.8770 7.1452 7.1650 7.2960 7.3072 7.5218 7.5349 7.7587 7.7650 9.0139 9.0267 9.1918 9.2015 9.4073 9.4255 k = 0.2000 0.1130 0.2909 ( 7463 PWs) bands (ev): -0.6578 -0.6575 1.4799 1.4820 2.2763 2.2803 3.5017 3.5082 3.9207 3.9278 4.2982 4.3016 4.7346 4.7382 5.5467 5.5571 5.7387 5.7475 6.0375 6.0434 6.2260 6.2382 6.4420 6.4576 6.5529 6.5694 6.8537 6.8659 7.1492 7.1691 7.2838 7.2966 7.5094 7.5245 7.7311 7.7372 9.0269 9.0387 9.2135 9.2255 9.4151 9.4364 k = 0.1857 0.1049 0.2701 ( 7461 PWs) bands (ev): -0.6986 -0.6983 1.4868 1.4888 2.2664 2.2700 3.5668 3.5722 3.9819 3.9878 4.2906 4.2936 4.7745 4.7790 5.5643 5.5731 5.7400 5.7493 5.9973 6.0033 6.1875 6.2009 6.4248 6.4390 6.5194 6.5367 6.8483 6.8606 7.1538 7.1737 7.2725 7.2868 7.4967 7.5139 7.7071 7.7128 9.0397 9.0508 9.2340 9.2475 9.4300 9.4527 k = 0.1714 0.0969 0.2494 ( 7455 PWs) bands (ev): -0.7366 -0.7364 1.4943 1.4963 2.2535 2.2567 3.6294 3.6335 4.0478 4.0527 4.2850 4.2878 4.8165 4.8218 5.5768 5.5840 5.7366 5.7469 5.9550 5.9613 6.1475 6.1618 6.4071 6.4192 6.4855 6.5039 6.8484 6.8607 7.1586 7.1785 7.2622 7.2777 7.4833 7.5026 7.6862 7.6916 9.0527 9.0630 9.2554 9.2698 9.4505 9.4731 k = 0.1571 0.0888 0.2286 ( 7461 PWs) bands (ev): -0.7718 -0.7716 1.5025 1.5043 2.2382 2.2410 3.6891 3.6921 4.1170 4.1209 4.2826 4.2852 4.8600 4.8661 5.5823 5.5886 5.7261 5.7376 5.9151 5.9227 6.1060 6.1207 6.3879 6.3979 6.4535 6.4732 6.8532 6.8651 7.1633 7.1834 7.2530 7.2695 7.4691 7.4904 7.6679 7.6729 9.0661 9.0757 9.2789 9.2938 9.4744 9.4958 k = 0.1429 0.0807 0.2078 ( 7464 PWs) bands (ev): -0.8041 -0.8039 1.5112 1.5130 2.2210 2.2235 3.7456 3.7474 4.1854 4.1892 4.2865 4.2896 4.9045 4.9113 5.5782 5.5845 5.7062 5.7190 5.8824 5.8930 6.0635 6.0782 6.3658 6.3746 6.4261 6.4469 6.8616 6.8732 7.1680 7.1883 7.2452 7.2621 7.4542 7.4771 7.6516 7.6562 9.0805 9.0893 9.3051 9.3205 9.4999 9.5194 k = 0.1286 0.0727 0.1870 ( 7456 PWs) bands (ev): -0.8335 -0.8333 1.5204 1.5220 2.2026 2.2048 3.7983 3.7993 4.2384 4.2431 4.3107 4.3150 4.9495 4.9568 5.5617 5.5678 5.6784 5.6926 5.8592 5.8739 6.0209 6.0351 6.3409 6.3493 6.4050 6.4255 6.8728 6.8838 7.1727 7.1935 7.2388 7.2557 7.4386 7.4629 7.6369 7.6411 9.0961 9.1042 9.3336 9.3494 9.5257 9.5429 k = 0.1143 0.0646 0.1662 ( 7450 PWs) bands (ev): -0.8598 -0.8597 1.5299 1.5314 2.1837 2.1856 3.8466 3.8470 4.2618 4.2659 4.3716 4.3751 4.9943 5.0020 5.5308 5.5359 5.6478 5.6630 5.8433 5.8619 5.9796 5.9929 6.3156 6.3235 6.3894 6.4085 6.8857 6.8960 7.1776 7.1989 7.2337 7.2502 7.4227 7.4480 7.6236 7.6273 9.1132 9.1204 9.3634 9.3796 9.5511 9.5657 k = 0.1000 0.0565 0.1455 ( 7452 PWs) bands (ev): -0.8832 -0.8830 1.5395 1.5409 2.1648 2.1665 3.8891 3.8899 4.2759 4.2791 4.4469 4.4496 5.0384 5.0462 5.4873 5.4914 5.6166 5.6319 5.8312 5.8524 5.9410 5.9537 6.2925 6.2994 6.3776 6.3947 6.8995 6.9090 7.1829 7.2044 7.2299 7.2458 7.4067 7.4327 7.6115 7.6145 9.1312 9.1377 9.3933 9.4100 9.5755 9.5873 k = 0.0857 0.0484 0.1247 ( 7455 PWs) bands (ev): -0.9035 -0.9034 1.5489 1.5502 2.1466 2.1481 3.9255 3.9266 4.2912 4.2938 4.5249 4.5269 5.0809 5.0885 5.4368 5.4404 5.5827 5.5969 5.8207 5.8427 5.9061 5.9191 6.2731 6.2791 6.3683 6.3832 6.9134 6.9219 7.1886 7.2100 7.2274 7.2424 7.3913 7.4173 7.6004 7.6029 9.1498 9.1554 9.4221 9.4392 9.5984 9.6073 k = 0.0714 0.0404 0.1039 ( 7455 PWs) bands (ev): -0.9207 -0.9206 1.5579 1.5590 2.1298 2.1310 3.9552 3.9564 4.3096 4.3118 4.6018 4.6035 5.1208 5.1280 5.3848 5.3883 5.5444 5.5565 5.8108 5.8316 5.8756 5.8900 6.2582 6.2632 6.3611 6.3736 6.9267 6.9341 7.1948 7.2153 7.2260 7.2401 7.3768 7.4022 7.5906 7.5925 9.1680 9.1728 9.4486 9.4658 9.6192 9.6249 k = 0.0571 0.0323 0.0831 ( 7450 PWs) bands (ev): -0.9348 -0.9348 1.5661 1.5670 2.1149 2.1159 3.9780 3.9791 4.3305 4.3322 4.6754 4.6767 5.1568 5.1630 5.3357 5.3393 5.5021 5.5117 5.8011 5.8190 5.8509 5.8664 6.2475 6.2517 6.3555 6.3657 6.9387 6.9448 7.2014 7.2195 7.2256 7.2390 7.3639 7.3876 7.5821 7.5835 9.1849 9.1888 9.4718 9.4886 9.6330 9.6395 k = 0.0429 0.0242 0.0623 ( 7448 PWs) bands (ev): -0.9458 -0.9458 1.5730 1.5737 2.1026 2.1033 3.9945 3.9954 4.3517 4.3529 4.7425 4.7435 5.1870 5.1915 5.2936 5.2974 5.4590 5.4660 5.7911 5.8046 5.8340 5.8483 6.2407 6.2439 6.3516 6.3593 6.9488 6.9535 7.2082 7.2219 7.2264 7.2389 7.3534 7.3741 7.5752 7.5762 9.1996 9.2026 9.4913 9.5063 9.6358 9.6507 k = 0.0286 0.0161 0.0416 ( 7448 PWs) bands (ev): -0.9537 -0.9537 1.5784 1.5788 2.0933 2.0939 4.0054 4.0060 4.3703 4.3711 4.7986 4.7993 5.2079 5.2099 5.2632 5.2674 5.4200 5.4246 5.7815 5.7900 5.8252 5.8355 6.2367 6.2389 6.3492 6.3544 6.9566 6.9598 7.2146 7.2226 7.2282 7.2388 7.3465 7.3622 7.5702 7.5708 9.2110 9.2130 9.5065 9.5180 9.6376 9.6498 k = 0.0143 0.0081 0.0208 ( 7444 PWs) bands (ev): -0.9584 -0.9584 1.5818 1.5820 2.0877 2.0879 4.0116 4.0120 4.3831 4.3835 4.8374 4.8378 5.2135 5.2140 5.2515 5.2548 5.3923 5.3946 5.7748 5.7788 5.8220 5.8272 6.2349 6.2361 6.3483 6.3509 6.9617 6.9633 7.2193 7.2225 7.2310 7.2375 7.3440 7.3526 7.5671 7.5674 9.2184 9.2194 9.5172 9.5236 9.6401 9.6469 k = 0.0000 0.0000 0.0000 ( 7443 PWs) bands (ev): -0.9600 -0.9600 1.5830 1.5830 2.0858 2.0858 4.0138 4.0138 4.3878 4.3878 4.8516 4.8516 5.2120 5.2120 5.2522 5.2522 5.3828 5.3828 5.7735 5.7735 5.8228 5.8228 6.2348 6.2348 6.3489 6.3489 6.9640 6.9640 7.2217 7.2217 7.2346 7.2346 7.3462 7.3462 7.5661 7.5661 9.2213 9.2213 9.5231 9.5231 9.6434 9.6434 Writing output data file Zr2Al3.save init_run : 0.86s CPU 0.51s WALL ( 1 calls) electrons : 704.26s CPU 556.93s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.08s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 704.26s CPU 556.92s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.34s CPU 0.18s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.61s CPU 0.65s WALL ( 337 calls) cegterg : 590.99s CPU 492.66s WALL ( 1326 calls) Called by sum_band: Called by *egterg: h_psi : 431.89s CPU 306.26s WALL ( 25781 calls) s_psi : 31.84s CPU 25.55s WALL ( 25781 calls) g_psi : 0.85s CPU 0.79s WALL ( 24118 calls) cdiaghg : 152.96s CPU 147.64s WALL ( 24455 calls) cegterg:over : 20.92s CPU 19.69s WALL ( 24118 calls) cegterg:upda : 23.58s CPU 22.49s WALL ( 24118 calls) cegterg:last : 6.82s CPU 7.36s WALL ( 2974 calls) cdiaghg:chol : 9.10s CPU 8.74s WALL ( 24455 calls) cdiaghg:inve : 4.82s CPU 4.79s WALL ( 24455 calls) cdiaghg:para : 7.99s CPU 7.90s WALL ( 48910 calls) Called by h_psi: h_psi:vloc : 352.02s CPU 239.80s WALL ( 25781 calls) h_psi:vnl : 79.00s CPU 65.60s WALL ( 25781 calls) add_vuspsi : 43.31s CPU 35.09s WALL ( 25781 calls) General routines calbec : 35.57s CPU 30.43s WALL ( 25781 calls) fft : 0.04s CPU 0.02s WALL ( 15 calls) fftw : 326.35s CPU 218.02s WALL ( 1546372 calls) davcio : 0.39s CPU 1.26s WALL ( 674 calls) Parallel routines fft_scatter : 127.20s CPU 104.62s WALL ( 1546387 calls) PWSCF : 12m 4.60s CPU 9m58.75s WALL This run was terminated on: 5:28:42 11Feb2017 =------------------------------------------------------------------------------= JOB DONE. 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