Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 14:42:35 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./CaxAgGex2.save/ file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 72 48 14 1474 803 128 Max 73 49 15 1476 817 130 Sum 2609 1749 509 53099 29189 4657 bravais-lattice index = 14 lattice parameter (alat) = 11.8377 a.u. unit-cell volume = 691.4527 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 274.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.837693 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.761104 celldm(5)= -0.761104 celldm(6)= 0.522208 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.522208 0.852818 0.000000 ) a(3) = ( -0.761104 -0.426409 0.488770 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.612331 1.022976 ) b(2) = ( 0.000000 1.172583 1.022976 ) b(3) = ( 0.000000 0.000000 2.045952 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 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 Ge 4.00 72.64000 Ge( 1.00) Ca 10.00 40.07800 Ca( 1.00) Ag 11.00 107.86820 Ag( 1.00) 4 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 334 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029940 k( 2) = ( 0.0000000 0.0000000 0.0196726), wk = 0.0029940 k( 3) = ( 0.0000000 0.0000000 0.0393452), wk = 0.0029940 k( 4) = ( 0.0000000 0.0000000 0.0590178), wk = 0.0029940 k( 5) = ( 0.0000000 0.0000000 0.0786904), wk = 0.0029940 k( 6) = ( 0.0000000 0.0000000 0.0983630), wk = 0.0029940 k( 7) = ( 0.0000000 0.0000000 0.1180357), wk = 0.0029940 k( 8) = ( 0.0000000 0.0000000 0.1377083), wk = 0.0029940 k( 9) = ( 0.0000000 0.0000000 0.1573809), wk = 0.0029940 k( 10) = ( 0.0000000 0.0000000 0.1770535), wk = 0.0029940 k( 11) = ( 0.0000000 0.0000000 0.1967261), wk = 0.0029940 k( 12) = ( 0.0000000 0.0000000 0.2163987), wk = 0.0029940 k( 13) = ( 0.0000000 0.0000000 0.2360713), wk = 0.0029940 k( 14) = ( 0.0000000 0.0000000 0.2557439), wk = 0.0029940 k( 15) = ( 0.0000000 0.0000000 0.2754165), wk = 0.0029940 k( 16) = ( 0.0000000 0.0000000 0.2950892), wk = 0.0029940 k( 17) = ( 0.0000000 0.0000000 0.3147618), wk = 0.0029940 k( 18) = ( 0.0000000 0.0000000 0.3344344), wk = 0.0029940 k( 19) = ( 0.0000000 0.0000000 0.3541070), wk = 0.0029940 k( 20) = ( 0.0000000 0.0000000 0.3737796), wk = 0.0029940 k( 21) = ( 0.0000000 0.0000000 0.3934522), wk = 0.0029940 k( 22) = ( 0.0000000 0.0000000 0.4131248), wk = 0.0029940 k( 23) = ( 0.0000000 0.0000000 0.4327974), wk = 0.0029940 k( 24) = ( 0.0000000 0.0000000 0.4524701), wk = 0.0029940 k( 25) = ( 0.0000000 0.0000000 0.4721427), wk = 0.0029940 k( 26) = ( 0.0000000 0.0000000 0.4918153), wk = 0.0029940 k( 27) = ( 0.0000000 0.0000000 0.5114879), wk = 0.0029940 k( 28) = ( 0.0000000 0.0000000 0.5311605), wk = 0.0029940 k( 29) = ( 0.0000000 0.0000000 0.5508331), wk = 0.0029940 k( 30) = ( 0.0000000 0.0000000 0.5705057), wk = 0.0029940 k( 31) = ( 0.0000000 0.0000000 0.5901783), wk = 0.0029940 k( 32) = ( 0.0000000 0.0000000 0.6098509), wk = 0.0029940 k( 33) = ( 0.0000000 0.0000000 0.6295235), wk = 0.0029940 k( 34) = ( 0.0000000 0.0000000 0.6491961), wk = 0.0029940 k( 35) = ( 0.0000000 0.0000000 0.6688688), wk = 0.0029940 k( 36) = ( 0.0000000 0.0000000 0.6885414), wk = 0.0029940 k( 37) = ( 0.0000000 0.0000000 0.7082140), wk = 0.0029940 k( 38) = ( 0.0000000 0.0000000 0.7278866), wk = 0.0029940 k( 39) = ( 0.0000000 0.0000000 0.7475592), wk = 0.0029940 k( 40) = ( 0.0000000 0.0000000 0.7672318), wk = 0.0029940 k( 41) = ( 0.0000000 0.0000000 0.7869044), wk = 0.0029940 k( 42) = ( 0.0000000 0.0000000 0.8065770), wk = 0.0029940 k( 43) = ( 0.0000000 0.0000000 0.8262496), wk = 0.0029940 k( 44) = ( 0.0000000 0.0000000 0.8459223), wk = 0.0029940 k( 45) = ( 0.0000000 0.0000000 0.8655949), wk = 0.0029940 k( 46) = ( 0.0000000 0.0000000 0.8852675), wk = 0.0029940 k( 47) = ( 0.0000000 0.0000000 0.9049401), wk = 0.0029940 k( 48) = ( 0.0000000 0.0000000 0.9246127), wk = 0.0029940 k( 49) = ( 0.0000000 0.0000000 0.9442853), wk = 0.0029940 k( 50) = ( 0.0000000 0.0000000 0.9639579), wk = 0.0029940 k( 51) = ( 0.0000000 0.0000000 0.9836305), wk = 0.0029940 k( 52) = ( 0.0000000 0.0000000 1.0033032), wk = 0.0029940 k( 53) = ( 0.0000000 0.0000000 1.0229758), wk = 0.0029940 k( 54) = ( 0.0000000 0.0000000 1.0229758), wk = 0.0029940 k( 55) = ( -0.0087189 0.0155625 1.0229758), wk = 0.0029940 k( 56) = ( -0.0174379 0.0311251 1.0229758), wk = 0.0029940 k( 57) = ( -0.0261568 0.0466876 1.0229758), wk = 0.0029940 k( 58) = ( -0.0348757 0.0622501 1.0229758), wk = 0.0029940 k( 59) = ( -0.0435946 0.0778127 1.0229758), wk = 0.0029940 k( 60) = ( -0.0523136 0.0933752 1.0229758), wk = 0.0029940 k( 61) = ( -0.0610325 0.1089377 1.0229758), wk = 0.0029940 k( 62) = ( -0.0697514 0.1245002 1.0229758), wk = 0.0029940 k( 63) = ( -0.0784703 0.1400628 1.0229758), wk = 0.0029940 k( 64) = ( -0.0784703 0.1400628 1.0229758), wk = 0.0029940 k( 65) = ( -0.0852692 0.1521982 1.0090656), wk = 0.0029940 k( 66) = ( -0.0920681 0.1643336 0.9951555), wk = 0.0029940 k( 67) = ( -0.0988669 0.1764690 0.9812453), wk = 0.0029940 k( 68) = ( -0.1056658 0.1886043 0.9673352), wk = 0.0029940 k( 69) = ( -0.1124647 0.2007397 0.9534250), wk = 0.0029940 k( 70) = ( -0.1192635 0.2128751 0.9395149), wk = 0.0029940 k( 71) = ( -0.1260624 0.2250105 0.9256047), wk = 0.0029940 k( 72) = ( -0.1328612 0.2371459 0.9116945), wk = 0.0029940 k( 73) = ( -0.1396601 0.2492813 0.8977844), wk = 0.0029940 k( 74) = ( -0.1464590 0.2614167 0.8838743), wk = 0.0029940 k( 75) = ( -0.1532579 0.2735521 0.8699641), wk = 0.0029940 k( 76) = ( -0.1600567 0.2856875 0.8560540), wk = 0.0029940 k( 77) = ( -0.1668556 0.2978228 0.8421438), wk = 0.0029940 k( 78) = ( -0.1736544 0.3099582 0.8282337), wk = 0.0029940 k( 79) = ( -0.1804533 0.3220936 0.8143235), wk = 0.0029940 k( 80) = ( -0.1872522 0.3342290 0.8004134), wk = 0.0029940 k( 81) = ( -0.1940511 0.3463644 0.7865032), wk = 0.0029940 k( 82) = ( -0.2008499 0.3584998 0.7725931), wk = 0.0029940 k( 83) = ( -0.2076488 0.3706352 0.7586829), wk = 0.0029940 k( 84) = ( -0.2144476 0.3827706 0.7447728), wk = 0.0029940 k( 85) = ( -0.2212465 0.3949060 0.7308626), wk = 0.0029940 k( 86) = ( -0.2280454 0.4070413 0.7169525), wk = 0.0029940 k( 87) = ( -0.2348442 0.4191767 0.7030423), wk = 0.0029940 k( 88) = ( -0.2416431 0.4313121 0.6891322), wk = 0.0029940 k( 89) = ( -0.2484420 0.4434475 0.6752220), wk = 0.0029940 k( 90) = ( -0.2552408 0.4555829 0.6613119), wk = 0.0029940 k( 91) = ( -0.2620397 0.4677183 0.6474017), wk = 0.0029940 k( 92) = ( -0.2688386 0.4798537 0.6334916), wk = 0.0029940 k( 93) = ( -0.2756374 0.4919891 0.6195814), wk = 0.0029940 k( 94) = ( -0.2824363 0.5041245 0.6056713), wk = 0.0029940 k( 95) = ( -0.2892352 0.5162599 0.5917611), wk = 0.0029940 k( 96) = ( -0.2892352 0.5162599 0.5917611), wk = 0.0029940 k( 97) = ( -0.2823486 0.5039680 0.5776716), wk = 0.0029940 k( 98) = ( -0.2754621 0.4916761 0.5635820), wk = 0.0029940 k( 99) = ( -0.2685755 0.4793842 0.5494925), wk = 0.0029940 k( 100) = ( -0.2616890 0.4670923 0.5354029), wk = 0.0029940 k( 101) = ( -0.2548024 0.4548004 0.5213134), wk = 0.0029940 k( 102) = ( -0.2479159 0.4425085 0.5072238), wk = 0.0029940 k( 103) = ( -0.2410293 0.4302165 0.4931343), wk = 0.0029940 k( 104) = ( -0.2341428 0.4179246 0.4790447), wk = 0.0029940 k( 105) = ( -0.2272562 0.4056327 0.4649552), wk = 0.0029940 k( 106) = ( -0.2203697 0.3933408 0.4508656), wk = 0.0029940 k( 107) = ( -0.2134831 0.3810489 0.4367761), wk = 0.0029940 k( 108) = ( -0.2065965 0.3687571 0.4226865), wk = 0.0029940 k( 109) = ( -0.1997100 0.3564651 0.4085970), wk = 0.0029940 k( 110) = ( -0.1928234 0.3441732 0.3945074), wk = 0.0029940 k( 111) = ( -0.1859369 0.3318813 0.3804179), wk = 0.0029940 k( 112) = ( -0.1790503 0.3195894 0.3663283), wk = 0.0029940 k( 113) = ( -0.1721638 0.3072975 0.3522388), wk = 0.0029940 k( 114) = ( -0.1652772 0.2950056 0.3381492), wk = 0.0029940 k( 115) = ( -0.1583907 0.2827137 0.3240597), wk = 0.0029940 k( 116) = ( -0.1515041 0.2704218 0.3099701), wk = 0.0029940 k( 117) = ( -0.1446176 0.2581299 0.2958806), wk = 0.0029940 k( 118) = ( -0.1377310 0.2458380 0.2817910), wk = 0.0029940 k( 119) = ( -0.1308445 0.2335461 0.2677015), wk = 0.0029940 k( 120) = ( -0.1239579 0.2212542 0.2536119), wk = 0.0029940 k( 121) = ( -0.1170714 0.2089623 0.2395224), wk = 0.0029940 k( 122) = ( -0.1101848 0.1966704 0.2254328), wk = 0.0029940 k( 123) = ( -0.1032983 0.1843785 0.2113433), wk = 0.0029940 k( 124) = ( -0.0964117 0.1720866 0.1972537), wk = 0.0029940 k( 125) = ( -0.0895252 0.1597947 0.1831642), wk = 0.0029940 k( 126) = ( -0.0826386 0.1475028 0.1690746), wk = 0.0029940 k( 127) = ( -0.0757521 0.1352109 0.1549851), wk = 0.0029940 k( 128) = ( -0.0688655 0.1229190 0.1408955), wk = 0.0029940 k( 129) = ( -0.0619790 0.1106271 0.1268059), wk = 0.0029940 k( 130) = ( -0.0550924 0.0983352 0.1127164), wk = 0.0029940 k( 131) = ( -0.0482059 0.0860433 0.0986269), wk = 0.0029940 k( 132) = ( -0.0413193 0.0737514 0.0845373), wk = 0.0029940 k( 133) = ( -0.0344328 0.0614595 0.0704478), wk = 0.0029940 k( 134) = ( -0.0275462 0.0491676 0.0563582), wk = 0.0029940 k( 135) = ( -0.0206597 0.0368757 0.0422686), wk = 0.0029940 k( 136) = ( -0.0137731 0.0245838 0.0281791), wk = 0.0029940 k( 137) = ( -0.0068865 0.0122919 0.0140895), wk = 0.0029940 k( 138) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029940 k( 139) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029940 k( 140) = ( 0.0172414 0.0096595 -0.0000000), wk = 0.0029940 k( 141) = ( 0.0344828 0.0193190 -0.0000000), wk = 0.0029940 k( 142) = ( 0.0517241 0.0289785 -0.0000000), wk = 0.0029940 k( 143) = ( 0.0689655 0.0386380 -0.0000000), wk = 0.0029940 k( 144) = ( 0.0862069 0.0482975 -0.0000000), wk = 0.0029940 k( 145) = ( 0.1034483 0.0579570 -0.0000000), wk = 0.0029940 k( 146) = ( 0.1206897 0.0676165 -0.0000000), wk = 0.0029940 k( 147) = ( 0.1379310 0.0772760 -0.0000000), wk = 0.0029940 k( 148) = ( 0.1551724 0.0869355 -0.0000000), wk = 0.0029940 k( 149) = ( 0.1724138 0.0965950 -0.0000000), wk = 0.0029940 k( 150) = ( 0.1896552 0.1062545 -0.0000000), wk = 0.0029940 k( 151) = ( 0.2068966 0.1159140 -0.0000000), wk = 0.0029940 k( 152) = ( 0.2241379 0.1255735 -0.0000000), wk = 0.0029940 k( 153) = ( 0.2413793 0.1352330 -0.0000000), wk = 0.0029940 k( 154) = ( 0.2586207 0.1448925 -0.0000000), wk = 0.0029940 k( 155) = ( 0.2758621 0.1545520 -0.0000000), wk = 0.0029940 k( 156) = ( 0.2931034 0.1642115 -0.0000000), wk = 0.0029940 k( 157) = ( 0.3103448 0.1738710 -0.0000000), wk = 0.0029940 k( 158) = ( 0.3275862 0.1835305 -0.0000000), wk = 0.0029940 k( 159) = ( 0.3448276 0.1931900 -0.0000000), wk = 0.0029940 k( 160) = ( 0.3620690 0.2028495 -0.0000000), wk = 0.0029940 k( 161) = ( 0.3793103 0.2125090 -0.0000000), wk = 0.0029940 k( 162) = ( 0.3965517 0.2221685 -0.0000000), wk = 0.0029940 k( 163) = ( 0.4137931 0.2318280 -0.0000000), wk = 0.0029940 k( 164) = ( 0.4310345 0.2414875 -0.0000000), wk = 0.0029940 k( 165) = ( 0.4482759 0.2511471 -0.0000000), wk = 0.0029940 k( 166) = ( 0.4655172 0.2608066 -0.0000000), wk = 0.0029940 k( 167) = ( 0.4827586 0.2704661 -0.0000000), wk = 0.0029940 k( 168) = ( 0.5000000 0.2801256 -0.0000000), wk = 0.0029940 k( 169) = ( 0.5000000 0.2801256 -0.0000000), wk = 0.0029940 k( 170) = ( 0.4932011 0.2922610 0.0139102), wk = 0.0029940 k( 171) = ( 0.4864023 0.3043963 0.0278203), wk = 0.0029940 k( 172) = ( 0.4796034 0.3165317 0.0417305), wk = 0.0029940 k( 173) = ( 0.4728045 0.3286671 0.0556406), wk = 0.0029940 k( 174) = ( 0.4660057 0.3408025 0.0695508), wk = 0.0029940 k( 175) = ( 0.4592068 0.3529379 0.0834609), wk = 0.0029940 k( 176) = ( 0.4524079 0.3650733 0.0973710), wk = 0.0029940 k( 177) = ( 0.4456091 0.3772087 0.1112812), wk = 0.0029940 k( 178) = ( 0.4388102 0.3893441 0.1251913), wk = 0.0029940 k( 179) = ( 0.4320113 0.4014795 0.1391015), wk = 0.0029940 k( 180) = ( 0.4252125 0.4136148 0.1530116), wk = 0.0029940 k( 181) = ( 0.4184136 0.4257502 0.1669218), wk = 0.0029940 k( 182) = ( 0.4116147 0.4378856 0.1808319), wk = 0.0029940 k( 183) = ( 0.4048159 0.4500210 0.1947421), wk = 0.0029940 k( 184) = ( 0.3980170 0.4621564 0.2086522), wk = 0.0029940 k( 185) = ( 0.3912181 0.4742918 0.2225624), wk = 0.0029940 k( 186) = ( 0.3844193 0.4864272 0.2364725), wk = 0.0029940 k( 187) = ( 0.3776204 0.4985626 0.2503827), wk = 0.0029940 k( 188) = ( 0.3708215 0.5106980 0.2642928), wk = 0.0029940 k( 189) = ( 0.3640227 0.5228333 0.2782030), wk = 0.0029940 k( 190) = ( 0.3572238 0.5349687 0.2921131), wk = 0.0029940 k( 191) = ( 0.3504250 0.5471041 0.3060233), wk = 0.0029940 k( 192) = ( 0.3436261 0.5592395 0.3199334), wk = 0.0029940 k( 193) = ( 0.3368272 0.5713749 0.3338436), wk = 0.0029940 k( 194) = ( 0.3300284 0.5835103 0.3477537), wk = 0.0029940 k( 195) = ( 0.3232295 0.5956457 0.3616639), wk = 0.0029940 k( 196) = ( 0.3164306 0.6077811 0.3755740), wk = 0.0029940 k( 197) = ( 0.3096318 0.6199165 0.3894842), wk = 0.0029940 k( 198) = ( 0.3028329 0.6320519 0.4033943), wk = 0.0029940 k( 199) = ( 0.2960340 0.6441873 0.4173045), wk = 0.0029940 k( 200) = ( 0.2892352 0.6563226 0.4312146), wk = 0.0029940 k( 201) = ( 0.2892352 0.6563226 0.4312146), wk = 0.0029940 k( 202) = ( 0.2711580 0.6519457 0.4362317), wk = 0.0029940 k( 203) = ( 0.2530808 0.6475687 0.4412488), wk = 0.0029940 k( 204) = ( 0.2350036 0.6431918 0.4462659), wk = 0.0029940 k( 205) = ( 0.2169264 0.6388148 0.4512830), wk = 0.0029940 k( 206) = ( 0.1988492 0.6344378 0.4563000), wk = 0.0029940 k( 207) = ( 0.1807720 0.6300609 0.4613171), wk = 0.0029940 k( 208) = ( 0.1626948 0.6256839 0.4663342), wk = 0.0029940 k( 209) = ( 0.1446176 0.6213069 0.4713513), wk = 0.0029940 k( 210) = ( 0.1265404 0.6169300 0.4763683), wk = 0.0029940 k( 211) = ( 0.1084632 0.6125530 0.4813854), wk = 0.0029940 k( 212) = ( 0.0903860 0.6081761 0.4864025), wk = 0.0029940 k( 213) = ( 0.0723088 0.6037991 0.4914196), wk = 0.0029940 k( 214) = ( 0.0542316 0.5994221 0.4964367), wk = 0.0029940 k( 215) = ( 0.0361544 0.5950452 0.5014537), wk = 0.0029940 k( 216) = ( 0.0180772 0.5906682 0.5064708), wk = 0.0029940 k( 217) = ( 0.0000000 0.5862913 0.5114879), wk = 0.0029940 k( 218) = ( 0.0000000 0.5862913 0.5114879), wk = 0.0029940 k( 219) = ( 0.0067568 0.5742310 0.5253119), wk = 0.0029940 k( 220) = ( 0.0135135 0.5621708 0.5391359), wk = 0.0029940 k( 221) = ( 0.0202703 0.5501106 0.5529599), wk = 0.0029940 k( 222) = ( 0.0270270 0.5380503 0.5667839), wk = 0.0029940 k( 223) = ( 0.0337838 0.5259901 0.5806079), wk = 0.0029940 k( 224) = ( 0.0405405 0.5139299 0.5944319), wk = 0.0029940 k( 225) = ( 0.0472973 0.5018696 0.6082559), wk = 0.0029940 k( 226) = ( 0.0540540 0.4898094 0.6220798), wk = 0.0029940 k( 227) = ( 0.0608108 0.4777492 0.6359038), wk = 0.0029940 k( 228) = ( 0.0675676 0.4656890 0.6497278), wk = 0.0029940 k( 229) = ( 0.0743243 0.4536287 0.6635518), wk = 0.0029940 k( 230) = ( 0.0810811 0.4415685 0.6773758), wk = 0.0029940 k( 231) = ( 0.0878378 0.4295083 0.6911998), wk = 0.0029940 k( 232) = ( 0.0945946 0.4174481 0.7050238), wk = 0.0029940 k( 233) = ( 0.1013514 0.4053878 0.7188478), wk = 0.0029940 k( 234) = ( 0.1081081 0.3933276 0.7326718), wk = 0.0029940 k( 235) = ( 0.1148649 0.3812674 0.7464958), wk = 0.0029940 k( 236) = ( 0.1216216 0.3692071 0.7603198), wk = 0.0029940 k( 237) = ( 0.1283784 0.3571469 0.7741438), wk = 0.0029940 k( 238) = ( 0.1351351 0.3450867 0.7879678), wk = 0.0029940 k( 239) = ( 0.1418919 0.3330264 0.8017918), wk = 0.0029940 k( 240) = ( 0.1486486 0.3209662 0.8156158), wk = 0.0029940 k( 241) = ( 0.1554054 0.3089060 0.8294398), wk = 0.0029940 k( 242) = ( 0.1621622 0.2968458 0.8432638), wk = 0.0029940 k( 243) = ( 0.1689189 0.2847855 0.8570878), wk = 0.0029940 k( 244) = ( 0.1756757 0.2727253 0.8709118), wk = 0.0029940 k( 245) = ( 0.1824324 0.2606651 0.8847358), wk = 0.0029940 k( 246) = ( 0.1891892 0.2486048 0.8985598), wk = 0.0029940 k( 247) = ( 0.1959460 0.2365446 0.9123838), wk = 0.0029940 k( 248) = ( 0.2027027 0.2244844 0.9262078), wk = 0.0029940 k( 249) = ( 0.2094595 0.2124242 0.9400318), wk = 0.0029940 k( 250) = ( 0.2162162 0.2003639 0.9538558), wk = 0.0029940 k( 251) = ( 0.2229730 0.1883037 0.9676798), wk = 0.0029940 k( 252) = ( 0.2297297 0.1762435 0.9815038), wk = 0.0029940 k( 253) = ( 0.2364865 0.1641832 0.9953278), wk = 0.0029940 k( 254) = ( 0.2432432 0.1521230 1.0091518), wk = 0.0029940 k( 255) = ( 0.2500000 0.1400628 1.0229758), wk = 0.0029940 k( 256) = ( 0.2500000 0.1400628 1.0229758), wk = 0.0029940 k( 257) = ( 0.2647059 0.1483018 1.0135318), wk = 0.0029940 k( 258) = ( 0.2794118 0.1565408 1.0040879), wk = 0.0029940 k( 259) = ( 0.2941177 0.1647797 0.9946440), wk = 0.0029940 k( 260) = ( 0.3088235 0.1730187 0.9852001), wk = 0.0029940 k( 261) = ( 0.3235294 0.1812577 0.9757562), wk = 0.0029940 k( 262) = ( 0.3382353 0.1894967 0.9663123), wk = 0.0029940 k( 263) = ( 0.3529412 0.1977357 0.9568684), wk = 0.0029940 k( 264) = ( 0.3676471 0.2059747 0.9474245), wk = 0.0029940 k( 265) = ( 0.3823529 0.2142137 0.9379805), wk = 0.0029940 k( 266) = ( 0.3970588 0.2224526 0.9285366), wk = 0.0029940 k( 267) = ( 0.4117647 0.2306916 0.9190928), wk = 0.0029940 k( 268) = ( 0.4264706 0.2389306 0.9096488), wk = 0.0029940 k( 269) = ( 0.4411765 0.2471696 0.9002049), wk = 0.0029940 k( 270) = ( 0.4558823 0.2554086 0.8907610), wk = 0.0029940 k( 271) = ( 0.4705882 0.2636476 0.8813171), wk = 0.0029940 k( 272) = ( 0.4852941 0.2718866 0.8718732), wk = 0.0029940 k( 273) = ( 0.5000000 0.2801256 0.8624293), wk = 0.0029940 k( 274) = ( 0.5000000 0.2801256 0.8624293), wk = 0.0029940 k( 275) = ( 0.5000000 0.2801256 0.8428286), wk = 0.0029940 k( 276) = ( 0.5000000 0.2801256 0.8232279), wk = 0.0029940 k( 277) = ( 0.5000000 0.2801256 0.8036273), wk = 0.0029940 k( 278) = ( 0.5000000 0.2801256 0.7840266), wk = 0.0029940 k( 279) = ( 0.5000000 0.2801256 0.7644259), wk = 0.0029940 k( 280) = ( 0.5000000 0.2801256 0.7448253), wk = 0.0029940 k( 281) = ( 0.5000000 0.2801256 0.7252246), wk = 0.0029940 k( 282) = ( 0.5000000 0.2801256 0.7056239), wk = 0.0029940 k( 283) = ( 0.5000000 0.2801256 0.6860233), wk = 0.0029940 k( 284) = ( 0.5000000 0.2801256 0.6664226), wk = 0.0029940 k( 285) = ( 0.5000000 0.2801256 0.6468219), wk = 0.0029940 k( 286) = ( 0.5000000 0.2801256 0.6272213), wk = 0.0029940 k( 287) = ( 0.5000000 0.2801256 0.6076206), wk = 0.0029940 k( 288) = ( 0.5000000 0.2801256 0.5880199), wk = 0.0029940 k( 289) = ( 0.5000000 0.2801256 0.5684193), wk = 0.0029940 k( 290) = ( 0.5000000 0.2801256 0.5488186), wk = 0.0029940 k( 291) = ( 0.5000000 0.2801256 0.5292179), wk = 0.0029940 k( 292) = ( 0.5000000 0.2801256 0.5096173), wk = 0.0029940 k( 293) = ( 0.5000000 0.2801256 0.4900166), wk = 0.0029940 k( 294) = ( 0.5000000 0.2801256 0.4704160), wk = 0.0029940 k( 295) = ( 0.5000000 0.2801256 0.4508153), wk = 0.0029940 k( 296) = ( 0.5000000 0.2801256 0.4312146), wk = 0.0029940 k( 297) = ( 0.5000000 0.2801256 0.4116140), wk = 0.0029940 k( 298) = ( 0.5000000 0.2801256 0.3920133), wk = 0.0029940 k( 299) = ( 0.5000000 0.2801256 0.3724126), wk = 0.0029940 k( 300) = ( 0.5000000 0.2801256 0.3528120), wk = 0.0029940 k( 301) = ( 0.5000000 0.2801256 0.3332113), wk = 0.0029940 k( 302) = ( 0.5000000 0.2801256 0.3136106), wk = 0.0029940 k( 303) = ( 0.5000000 0.2801256 0.2940100), wk = 0.0029940 k( 304) = ( 0.5000000 0.2801256 0.2744093), wk = 0.0029940 k( 305) = ( 0.5000000 0.2801256 0.2548087), wk = 0.0029940 k( 306) = ( 0.5000000 0.2801256 0.2352080), wk = 0.0029940 k( 307) = ( 0.5000000 0.2801256 0.2156073), wk = 0.0029940 k( 308) = ( 0.5000000 0.2801256 0.1960067), wk = 0.0029940 k( 309) = ( 0.5000000 0.2801256 0.1764060), wk = 0.0029940 k( 310) = ( 0.5000000 0.2801256 0.1568053), wk = 0.0029940 k( 311) = ( 0.5000000 0.2801256 0.1372047), wk = 0.0029940 k( 312) = ( 0.5000000 0.2801256 0.1176040), wk = 0.0029940 k( 313) = ( 0.5000000 0.2801256 0.0980033), wk = 0.0029940 k( 314) = ( 0.5000000 0.2801256 0.0784027), wk = 0.0029940 k( 315) = ( 0.5000000 0.2801256 0.0588020), wk = 0.0029940 k( 316) = ( 0.5000000 0.2801256 0.0392013), wk = 0.0029940 k( 317) = ( 0.5000000 0.2801256 0.0196007), wk = 0.0029940 k( 318) = ( 0.5000000 0.2801256 -0.0000000), wk = 0.0029940 k( 319) = ( 0.0000000 0.0000000 1.0229758), wk = 0.0029940 k( 320) = ( 0.0166667 0.0093375 1.0229758), wk = 0.0029940 k( 321) = ( 0.0333333 0.0186750 1.0229758), wk = 0.0029940 k( 322) = ( 0.0500000 0.0280126 1.0229758), wk = 0.0029940 k( 323) = ( 0.0666667 0.0373501 1.0229758), wk = 0.0029940 k( 324) = ( 0.0833333 0.0466876 1.0229758), wk = 0.0029940 k( 325) = ( 0.1000000 0.0560251 1.0229758), wk = 0.0029940 k( 326) = ( 0.1166667 0.0653626 1.0229758), wk = 0.0029940 k( 327) = ( 0.1333333 0.0747001 1.0229758), wk = 0.0029940 k( 328) = ( 0.1500000 0.0840377 1.0229758), wk = 0.0029940 k( 329) = ( 0.1666667 0.0933752 1.0229758), wk = 0.0029940 k( 330) = ( 0.1833333 0.1027127 1.0229758), wk = 0.0029940 k( 331) = ( 0.2000000 0.1120502 1.0229758), wk = 0.0029940 k( 332) = ( 0.2166667 0.1213877 1.0229758), wk = 0.0029940 k( 333) = ( 0.2333333 0.1307253 1.0229758), wk = 0.0029940 k( 334) = ( 0.2500000 0.1400628 1.0229758), wk = 0.0029940 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029940 k( 2) = ( 0.0000000 0.0000000 0.0096154), wk = 0.0029940 k( 3) = ( 0.0000000 0.0000000 0.0192308), wk = 0.0029940 k( 4) = ( 0.0000000 0.0000000 0.0288462), wk = 0.0029940 k( 5) = ( 0.0000000 0.0000000 0.0384615), wk = 0.0029940 k( 6) = ( 0.0000000 0.0000000 0.0480769), wk = 0.0029940 k( 7) = ( 0.0000000 0.0000000 0.0576923), wk = 0.0029940 k( 8) = ( 0.0000000 0.0000000 0.0673077), wk = 0.0029940 k( 9) = ( 0.0000000 0.0000000 0.0769231), wk = 0.0029940 k( 10) = ( 0.0000000 0.0000000 0.0865385), wk = 0.0029940 k( 11) = ( 0.0000000 0.0000000 0.0961539), wk = 0.0029940 k( 12) = ( 0.0000000 0.0000000 0.1057692), wk = 0.0029940 k( 13) = ( 0.0000000 0.0000000 0.1153846), wk = 0.0029940 k( 14) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0029940 k( 15) = ( 0.0000000 0.0000000 0.1346154), wk = 0.0029940 k( 16) = ( 0.0000000 0.0000000 0.1442308), wk = 0.0029940 k( 17) = ( 0.0000000 0.0000000 0.1538462), wk = 0.0029940 k( 18) = ( 0.0000000 0.0000000 0.1634615), wk = 0.0029940 k( 19) = ( 0.0000000 0.0000000 0.1730769), wk = 0.0029940 k( 20) = ( 0.0000000 0.0000000 0.1826923), wk = 0.0029940 k( 21) = ( 0.0000000 0.0000000 0.1923077), wk = 0.0029940 k( 22) = ( 0.0000000 0.0000000 0.2019231), wk = 0.0029940 k( 23) = ( 0.0000000 0.0000000 0.2115385), wk = 0.0029940 k( 24) = ( 0.0000000 0.0000000 0.2211539), wk = 0.0029940 k( 25) = ( 0.0000000 0.0000000 0.2307692), wk = 0.0029940 k( 26) = ( 0.0000000 0.0000000 0.2403846), wk = 0.0029940 k( 27) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0029940 k( 28) = ( 0.0000000 0.0000000 0.2596154), wk = 0.0029940 k( 29) = ( 0.0000000 0.0000000 0.2692308), wk = 0.0029940 k( 30) = ( 0.0000000 0.0000000 0.2788462), wk = 0.0029940 k( 31) = ( 0.0000000 0.0000000 0.2884615), wk = 0.0029940 k( 32) = ( 0.0000000 0.0000000 0.2980769), wk = 0.0029940 k( 33) = ( 0.0000000 0.0000000 0.3076923), wk = 0.0029940 k( 34) = ( 0.0000000 0.0000000 0.3173077), wk = 0.0029940 k( 35) = ( 0.0000000 0.0000000 0.3269231), wk = 0.0029940 k( 36) = ( 0.0000000 0.0000000 0.3365385), wk = 0.0029940 k( 37) = ( 0.0000000 0.0000000 0.3461538), wk = 0.0029940 k( 38) = ( 0.0000000 0.0000000 0.3557692), wk = 0.0029940 k( 39) = ( 0.0000000 0.0000000 0.3653846), wk = 0.0029940 k( 40) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0029940 k( 41) = ( 0.0000000 0.0000000 0.3846154), wk = 0.0029940 k( 42) = ( 0.0000000 0.0000000 0.3942308), wk = 0.0029940 k( 43) = ( 0.0000000 0.0000000 0.4038462), wk = 0.0029940 k( 44) = ( 0.0000000 0.0000000 0.4134615), wk = 0.0029940 k( 45) = ( 0.0000000 0.0000000 0.4230769), wk = 0.0029940 k( 46) = ( 0.0000000 0.0000000 0.4326923), wk = 0.0029940 k( 47) = ( 0.0000000 0.0000000 0.4423077), wk = 0.0029940 k( 48) = ( 0.0000000 0.0000000 0.4519231), wk = 0.0029940 k( 49) = ( 0.0000000 0.0000000 0.4615385), wk = 0.0029940 k( 50) = ( 0.0000000 0.0000000 0.4711539), wk = 0.0029940 k( 51) = ( 0.0000000 0.0000000 0.4807692), wk = 0.0029940 k( 52) = ( 0.0000000 0.0000000 0.4903846), wk = 0.0029940 k( 53) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029940 k( 54) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029940 k( 55) = ( -0.0087189 0.0087189 0.5000000), wk = 0.0029940 k( 56) = ( -0.0174379 0.0174379 0.5000000), wk = 0.0029940 k( 57) = ( -0.0261568 0.0261568 0.5000000), wk = 0.0029940 k( 58) = ( -0.0348757 0.0348757 0.5000000), wk = 0.0029940 k( 59) = ( -0.0435946 0.0435946 0.5000000), wk = 0.0029940 k( 60) = ( -0.0523136 0.0523136 0.5000000), wk = 0.0029940 k( 61) = ( -0.0610325 0.0610325 0.5000000), wk = 0.0029940 k( 62) = ( -0.0697514 0.0697514 0.5000000), wk = 0.0029940 k( 63) = ( -0.0784703 0.0784703 0.5000000), wk = 0.0029940 k( 64) = ( -0.0784703 0.0784703 0.5000000), wk = 0.0029940 k( 65) = ( -0.0852692 0.0852692 0.4932011), wk = 0.0029940 k( 66) = ( -0.0920681 0.0920681 0.4864023), wk = 0.0029940 k( 67) = ( -0.0988669 0.0988669 0.4796034), wk = 0.0029940 k( 68) = ( -0.1056658 0.1056658 0.4728045), wk = 0.0029940 k( 69) = ( -0.1124647 0.1124647 0.4660057), wk = 0.0029940 k( 70) = ( -0.1192635 0.1192635 0.4592068), wk = 0.0029940 k( 71) = ( -0.1260624 0.1260624 0.4524079), wk = 0.0029940 k( 72) = ( -0.1328612 0.1328613 0.4456091), wk = 0.0029940 k( 73) = ( -0.1396601 0.1396601 0.4388102), wk = 0.0029940 k( 74) = ( -0.1464590 0.1464590 0.4320113), wk = 0.0029940 k( 75) = ( -0.1532579 0.1532579 0.4252125), wk = 0.0029940 k( 76) = ( -0.1600567 0.1600567 0.4184136), wk = 0.0029940 k( 77) = ( -0.1668556 0.1668556 0.4116148), wk = 0.0029940 k( 78) = ( -0.1736544 0.1736545 0.4048159), wk = 0.0029940 k( 79) = ( -0.1804533 0.1804533 0.3980170), wk = 0.0029940 k( 80) = ( -0.1872522 0.1872522 0.3912181), wk = 0.0029940 k( 81) = ( -0.1940511 0.1940511 0.3844193), wk = 0.0029940 k( 82) = ( -0.2008499 0.2008499 0.3776204), wk = 0.0029940 k( 83) = ( -0.2076488 0.2076488 0.3708215), wk = 0.0029940 k( 84) = ( -0.2144476 0.2144476 0.3640227), wk = 0.0029940 k( 85) = ( -0.2212465 0.2212465 0.3572238), wk = 0.0029940 k( 86) = ( -0.2280454 0.2280454 0.3504250), wk = 0.0029940 k( 87) = ( -0.2348442 0.2348442 0.3436261), wk = 0.0029940 k( 88) = ( -0.2416431 0.2416431 0.3368272), wk = 0.0029940 k( 89) = ( -0.2484420 0.2484420 0.3300284), wk = 0.0029940 k( 90) = ( -0.2552408 0.2552408 0.3232295), wk = 0.0029940 k( 91) = ( -0.2620397 0.2620397 0.3164306), wk = 0.0029940 k( 92) = ( -0.2688386 0.2688386 0.3096318), wk = 0.0029940 k( 93) = ( -0.2756374 0.2756374 0.3028329), wk = 0.0029940 k( 94) = ( -0.2824363 0.2824363 0.2960340), wk = 0.0029940 k( 95) = ( -0.2892352 0.2892352 0.2892352), wk = 0.0029940 k( 96) = ( -0.2892352 0.2892352 0.2892352), wk = 0.0029940 k( 97) = ( -0.2823486 0.2823486 0.2823486), wk = 0.0029940 k( 98) = ( -0.2754621 0.2754621 0.2754621), wk = 0.0029940 k( 99) = ( -0.2685755 0.2685755 0.2685755), wk = 0.0029940 k( 100) = ( -0.2616890 0.2616890 0.2616890), wk = 0.0029940 k( 101) = ( -0.2548024 0.2548024 0.2548024), wk = 0.0029940 k( 102) = ( -0.2479159 0.2479159 0.2479159), wk = 0.0029940 k( 103) = ( -0.2410293 0.2410293 0.2410293), wk = 0.0029940 k( 104) = ( -0.2341428 0.2341428 0.2341428), wk = 0.0029940 k( 105) = ( -0.2272562 0.2272562 0.2272562), wk = 0.0029940 k( 106) = ( -0.2203697 0.2203697 0.2203697), wk = 0.0029940 k( 107) = ( -0.2134831 0.2134831 0.2134831), wk = 0.0029940 k( 108) = ( -0.2065965 0.2065965 0.2065965), wk = 0.0029940 k( 109) = ( -0.1997100 0.1997100 0.1997100), wk = 0.0029940 k( 110) = ( -0.1928234 0.1928234 0.1928234), wk = 0.0029940 k( 111) = ( -0.1859369 0.1859369 0.1859369), wk = 0.0029940 k( 112) = ( -0.1790503 0.1790503 0.1790503), wk = 0.0029940 k( 113) = ( -0.1721638 0.1721638 0.1721638), wk = 0.0029940 k( 114) = ( -0.1652772 0.1652772 0.1652772), wk = 0.0029940 k( 115) = ( -0.1583907 0.1583907 0.1583907), wk = 0.0029940 k( 116) = ( -0.1515041 0.1515041 0.1515041), wk = 0.0029940 k( 117) = ( -0.1446176 0.1446176 0.1446176), wk = 0.0029940 k( 118) = ( -0.1377310 0.1377310 0.1377310), wk = 0.0029940 k( 119) = ( -0.1308445 0.1308445 0.1308445), wk = 0.0029940 k( 120) = ( -0.1239579 0.1239579 0.1239579), wk = 0.0029940 k( 121) = ( -0.1170714 0.1170714 0.1170714), wk = 0.0029940 k( 122) = ( -0.1101848 0.1101848 0.1101848), wk = 0.0029940 k( 123) = ( -0.1032983 0.1032983 0.1032983), wk = 0.0029940 k( 124) = ( -0.0964117 0.0964117 0.0964117), wk = 0.0029940 k( 125) = ( -0.0895252 0.0895252 0.0895252), wk = 0.0029940 k( 126) = ( -0.0826386 0.0826386 0.0826386), wk = 0.0029940 k( 127) = ( -0.0757521 0.0757521 0.0757521), wk = 0.0029940 k( 128) = ( -0.0688655 0.0688655 0.0688655), wk = 0.0029940 k( 129) = ( -0.0619790 0.0619790 0.0619790), wk = 0.0029940 k( 130) = ( -0.0550924 0.0550924 0.0550924), wk = 0.0029940 k( 131) = ( -0.0482059 0.0482059 0.0482059), wk = 0.0029940 k( 132) = ( -0.0413193 0.0413193 0.0413193), wk = 0.0029940 k( 133) = ( -0.0344328 0.0344328 0.0344328), wk = 0.0029940 k( 134) = ( -0.0275462 0.0275462 0.0275462), wk = 0.0029940 k( 135) = ( -0.0206597 0.0206597 0.0206596), wk = 0.0029940 k( 136) = ( -0.0137731 0.0137731 0.0137731), wk = 0.0029940 k( 137) = ( -0.0068865 0.0068866 0.0068865), wk = 0.0029940 k( 138) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029940 k( 139) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029940 k( 140) = ( 0.0172414 0.0172414 -0.0172414), wk = 0.0029940 k( 141) = ( 0.0344828 0.0344828 -0.0344828), wk = 0.0029940 k( 142) = ( 0.0517241 0.0517241 -0.0517241), wk = 0.0029940 k( 143) = ( 0.0689655 0.0689655 -0.0689655), wk = 0.0029940 k( 144) = ( 0.0862069 0.0862069 -0.0862069), wk = 0.0029940 k( 145) = ( 0.1034483 0.1034483 -0.1034483), wk = 0.0029940 k( 146) = ( 0.1206897 0.1206897 -0.1206897), wk = 0.0029940 k( 147) = ( 0.1379310 0.1379310 -0.1379310), wk = 0.0029940 k( 148) = ( 0.1551724 0.1551724 -0.1551724), wk = 0.0029940 k( 149) = ( 0.1724138 0.1724138 -0.1724138), wk = 0.0029940 k( 150) = ( 0.1896552 0.1896552 -0.1896552), wk = 0.0029940 k( 151) = ( 0.2068966 0.2068966 -0.2068966), wk = 0.0029940 k( 152) = ( 0.2241379 0.2241379 -0.2241379), wk = 0.0029940 k( 153) = ( 0.2413793 0.2413793 -0.2413793), wk = 0.0029940 k( 154) = ( 0.2586207 0.2586207 -0.2586207), wk = 0.0029940 k( 155) = ( 0.2758621 0.2758621 -0.2758621), wk = 0.0029940 k( 156) = ( 0.2931034 0.2931034 -0.2931034), wk = 0.0029940 k( 157) = ( 0.3103448 0.3103448 -0.3103448), wk = 0.0029940 k( 158) = ( 0.3275862 0.3275862 -0.3275862), wk = 0.0029940 k( 159) = ( 0.3448276 0.3448276 -0.3448276), wk = 0.0029940 k( 160) = ( 0.3620690 0.3620690 -0.3620690), wk = 0.0029940 k( 161) = ( 0.3793103 0.3793103 -0.3793103), wk = 0.0029940 k( 162) = ( 0.3965517 0.3965517 -0.3965517), wk = 0.0029940 k( 163) = ( 0.4137931 0.4137931 -0.4137931), wk = 0.0029940 k( 164) = ( 0.4310345 0.4310345 -0.4310345), wk = 0.0029940 k( 165) = ( 0.4482759 0.4482759 -0.4482759), wk = 0.0029940 k( 166) = ( 0.4655172 0.4655172 -0.4655172), wk = 0.0029940 k( 167) = ( 0.4827586 0.4827586 -0.4827586), wk = 0.0029940 k( 168) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0029940 k( 169) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0029940 k( 170) = ( 0.4932011 0.5067989 -0.4932011), wk = 0.0029940 k( 171) = ( 0.4864023 0.5135977 -0.4864023), wk = 0.0029940 k( 172) = ( 0.4796034 0.5203966 -0.4796034), wk = 0.0029940 k( 173) = ( 0.4728045 0.5271955 -0.4728045), wk = 0.0029940 k( 174) = ( 0.4660057 0.5339943 -0.4660057), wk = 0.0029940 k( 175) = ( 0.4592068 0.5407932 -0.4592068), wk = 0.0029940 k( 176) = ( 0.4524079 0.5475921 -0.4524079), wk = 0.0029940 k( 177) = ( 0.4456091 0.5543909 -0.4456091), wk = 0.0029940 k( 178) = ( 0.4388102 0.5611898 -0.4388102), wk = 0.0029940 k( 179) = ( 0.4320113 0.5679887 -0.4320113), wk = 0.0029940 k( 180) = ( 0.4252125 0.5747875 -0.4252125), wk = 0.0029940 k( 181) = ( 0.4184136 0.5815864 -0.4184136), wk = 0.0029940 k( 182) = ( 0.4116147 0.5883852 -0.4116147), wk = 0.0029940 k( 183) = ( 0.4048159 0.5951841 -0.4048159), wk = 0.0029940 k( 184) = ( 0.3980170 0.6019830 -0.3980170), wk = 0.0029940 k( 185) = ( 0.3912181 0.6087818 -0.3912181), wk = 0.0029940 k( 186) = ( 0.3844193 0.6155807 -0.3844193), wk = 0.0029940 k( 187) = ( 0.3776204 0.6223796 -0.3776204), wk = 0.0029940 k( 188) = ( 0.3708215 0.6291784 -0.3708215), wk = 0.0029940 k( 189) = ( 0.3640227 0.6359773 -0.3640227), wk = 0.0029940 k( 190) = ( 0.3572238 0.6427762 -0.3572238), wk = 0.0029940 k( 191) = ( 0.3504250 0.6495750 -0.3504250), wk = 0.0029940 k( 192) = ( 0.3436261 0.6563739 -0.3436261), wk = 0.0029940 k( 193) = ( 0.3368272 0.6631728 -0.3368272), wk = 0.0029940 k( 194) = ( 0.3300284 0.6699716 -0.3300284), wk = 0.0029940 k( 195) = ( 0.3232295 0.6767705 -0.3232295), wk = 0.0029940 k( 196) = ( 0.3164306 0.6835694 -0.3164306), wk = 0.0029940 k( 197) = ( 0.3096318 0.6903682 -0.3096318), wk = 0.0029940 k( 198) = ( 0.3028329 0.6971671 -0.3028329), wk = 0.0029940 k( 199) = ( 0.2960340 0.7039660 -0.2960340), wk = 0.0029940 k( 200) = ( 0.2892352 0.7107648 -0.2892352), wk = 0.0029940 k( 201) = ( 0.2892352 0.7107648 -0.2892352), wk = 0.0029940 k( 202) = ( 0.2711580 0.6975920 -0.2711580), wk = 0.0029940 k( 203) = ( 0.2530808 0.6844192 -0.2530808), wk = 0.0029940 k( 204) = ( 0.2350036 0.6712464 -0.2350036), wk = 0.0029940 k( 205) = ( 0.2169264 0.6580736 -0.2169264), wk = 0.0029940 k( 206) = ( 0.1988492 0.6449008 -0.1988492), wk = 0.0029940 k( 207) = ( 0.1807720 0.6317280 -0.1807720), wk = 0.0029940 k( 208) = ( 0.1626948 0.6185552 -0.1626948), wk = 0.0029940 k( 209) = ( 0.1446176 0.6053824 -0.1446176), wk = 0.0029940 k( 210) = ( 0.1265404 0.5922096 -0.1265404), wk = 0.0029940 k( 211) = ( 0.1084632 0.5790368 -0.1084632), wk = 0.0029940 k( 212) = ( 0.0903860 0.5658640 -0.0903860), wk = 0.0029940 k( 213) = ( 0.0723088 0.5526912 -0.0723088), wk = 0.0029940 k( 214) = ( 0.0542316 0.5395184 -0.0542316), wk = 0.0029940 k( 215) = ( 0.0361544 0.5263456 -0.0361544), wk = 0.0029940 k( 216) = ( 0.0180772 0.5131728 -0.0180772), wk = 0.0029940 k( 217) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0029940 k( 218) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0029940 k( 219) = ( 0.0067568 0.4932432 0.0067568), wk = 0.0029940 k( 220) = ( 0.0135135 0.4864865 0.0135135), wk = 0.0029940 k( 221) = ( 0.0202703 0.4797297 0.0202703), wk = 0.0029940 k( 222) = ( 0.0270270 0.4729730 0.0270270), wk = 0.0029940 k( 223) = ( 0.0337838 0.4662162 0.0337838), wk = 0.0029940 k( 224) = ( 0.0405405 0.4594595 0.0405405), wk = 0.0029940 k( 225) = ( 0.0472973 0.4527027 0.0472973), wk = 0.0029940 k( 226) = ( 0.0540540 0.4459460 0.0540540), wk = 0.0029940 k( 227) = ( 0.0608108 0.4391892 0.0608108), wk = 0.0029940 k( 228) = ( 0.0675676 0.4324324 0.0675676), wk = 0.0029940 k( 229) = ( 0.0743243 0.4256757 0.0743243), wk = 0.0029940 k( 230) = ( 0.0810811 0.4189189 0.0810811), wk = 0.0029940 k( 231) = ( 0.0878378 0.4121622 0.0878378), wk = 0.0029940 k( 232) = ( 0.0945946 0.4054054 0.0945946), wk = 0.0029940 k( 233) = ( 0.1013514 0.3986486 0.1013513), wk = 0.0029940 k( 234) = ( 0.1081081 0.3918919 0.1081081), wk = 0.0029940 k( 235) = ( 0.1148649 0.3851351 0.1148649), wk = 0.0029940 k( 236) = ( 0.1216216 0.3783784 0.1216216), wk = 0.0029940 k( 237) = ( 0.1283784 0.3716216 0.1283784), wk = 0.0029940 k( 238) = ( 0.1351351 0.3648649 0.1351351), wk = 0.0029940 k( 239) = ( 0.1418919 0.3581081 0.1418919), wk = 0.0029940 k( 240) = ( 0.1486486 0.3513514 0.1486487), wk = 0.0029940 k( 241) = ( 0.1554054 0.3445946 0.1554054), wk = 0.0029940 k( 242) = ( 0.1621622 0.3378378 0.1621622), wk = 0.0029940 k( 243) = ( 0.1689189 0.3310811 0.1689189), wk = 0.0029940 k( 244) = ( 0.1756757 0.3243243 0.1756757), wk = 0.0029940 k( 245) = ( 0.1824324 0.3175676 0.1824324), wk = 0.0029940 k( 246) = ( 0.1891892 0.3108108 0.1891892), wk = 0.0029940 k( 247) = ( 0.1959460 0.3040540 0.1959460), wk = 0.0029940 k( 248) = ( 0.2027027 0.2972973 0.2027027), wk = 0.0029940 k( 249) = ( 0.2094595 0.2905405 0.2094595), wk = 0.0029940 k( 250) = ( 0.2162162 0.2837838 0.2162162), wk = 0.0029940 k( 251) = ( 0.2229730 0.2770270 0.2229730), wk = 0.0029940 k( 252) = ( 0.2297297 0.2702703 0.2297297), wk = 0.0029940 k( 253) = ( 0.2364865 0.2635135 0.2364865), wk = 0.0029940 k( 254) = ( 0.2432432 0.2567568 0.2432432), wk = 0.0029940 k( 255) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0029940 k( 256) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0029940 k( 257) = ( 0.2647059 0.2647059 0.2306782), wk = 0.0029940 k( 258) = ( 0.2794118 0.2794118 0.2113564), wk = 0.0029940 k( 259) = ( 0.2941177 0.2941176 0.1920347), wk = 0.0029940 k( 260) = ( 0.3088235 0.3088235 0.1727129), wk = 0.0029940 k( 261) = ( 0.3235294 0.3235294 0.1533911), wk = 0.0029940 k( 262) = ( 0.3382353 0.3382353 0.1340693), wk = 0.0029940 k( 263) = ( 0.3529412 0.3529412 0.1147475), wk = 0.0029940 k( 264) = ( 0.3676471 0.3676471 0.0954257), wk = 0.0029940 k( 265) = ( 0.3823529 0.3823529 0.0761039), wk = 0.0029940 k( 266) = ( 0.3970588 0.3970588 0.0567822), wk = 0.0029940 k( 267) = ( 0.4117647 0.4117647 0.0374604), wk = 0.0029940 k( 268) = ( 0.4264706 0.4264706 0.0181386), wk = 0.0029940 k( 269) = ( 0.4411765 0.4411765 -0.0011832), wk = 0.0029940 k( 270) = ( 0.4558823 0.4558823 -0.0205050), wk = 0.0029940 k( 271) = ( 0.4705882 0.4705882 -0.0398268), wk = 0.0029940 k( 272) = ( 0.4852941 0.4852941 -0.0591485), wk = 0.0029940 k( 273) = ( 0.5000000 0.5000000 -0.0784703), wk = 0.0029940 k( 274) = ( 0.5000000 0.5000000 -0.0784703), wk = 0.0029940 k( 275) = ( 0.5000000 0.5000000 -0.0880506), wk = 0.0029940 k( 276) = ( 0.5000000 0.5000000 -0.0976308), wk = 0.0029940 k( 277) = ( 0.5000000 0.5000000 -0.1072110), wk = 0.0029940 k( 278) = ( 0.5000000 0.5000000 -0.1167912), wk = 0.0029940 k( 279) = ( 0.5000000 0.5000000 -0.1263714), wk = 0.0029940 k( 280) = ( 0.5000000 0.5000000 -0.1359517), wk = 0.0029940 k( 281) = ( 0.5000000 0.5000000 -0.1455319), wk = 0.0029940 k( 282) = ( 0.5000000 0.5000000 -0.1551121), wk = 0.0029940 k( 283) = ( 0.5000000 0.5000000 -0.1646923), wk = 0.0029940 k( 284) = ( 0.5000000 0.5000000 -0.1742725), wk = 0.0029940 k( 285) = ( 0.5000000 0.5000000 -0.1838528), wk = 0.0029940 k( 286) = ( 0.5000000 0.5000000 -0.1934330), wk = 0.0029940 k( 287) = ( 0.5000000 0.5000000 -0.2030132), wk = 0.0029940 k( 288) = ( 0.5000000 0.5000000 -0.2125934), wk = 0.0029940 k( 289) = ( 0.5000000 0.5000000 -0.2221736), wk = 0.0029940 k( 290) = ( 0.5000000 0.5000000 -0.2317539), wk = 0.0029940 k( 291) = ( 0.5000000 0.5000000 -0.2413341), wk = 0.0029940 k( 292) = ( 0.5000000 0.5000000 -0.2509143), wk = 0.0029940 k( 293) = ( 0.5000000 0.5000000 -0.2604945), wk = 0.0029940 k( 294) = ( 0.5000000 0.5000000 -0.2700747), wk = 0.0029940 k( 295) = ( 0.5000000 0.5000000 -0.2796549), wk = 0.0029940 k( 296) = ( 0.5000000 0.5000000 -0.2892352), wk = 0.0029940 k( 297) = ( 0.5000000 0.5000000 -0.2988154), wk = 0.0029940 k( 298) = ( 0.5000000 0.5000000 -0.3083956), wk = 0.0029940 k( 299) = ( 0.5000000 0.5000000 -0.3179758), wk = 0.0029940 k( 300) = ( 0.5000000 0.5000000 -0.3275560), wk = 0.0029940 k( 301) = ( 0.5000000 0.5000000 -0.3371363), wk = 0.0029940 k( 302) = ( 0.5000000 0.5000000 -0.3467165), wk = 0.0029940 k( 303) = ( 0.5000000 0.5000000 -0.3562967), wk = 0.0029940 k( 304) = ( 0.5000000 0.5000000 -0.3658769), wk = 0.0029940 k( 305) = ( 0.5000000 0.5000000 -0.3754571), wk = 0.0029940 k( 306) = ( 0.5000000 0.5000000 -0.3850374), wk = 0.0029940 k( 307) = ( 0.5000000 0.5000000 -0.3946176), wk = 0.0029940 k( 308) = ( 0.5000000 0.5000000 -0.4041978), wk = 0.0029940 k( 309) = ( 0.5000000 0.5000000 -0.4137780), wk = 0.0029940 k( 310) = ( 0.5000000 0.5000000 -0.4233582), wk = 0.0029940 k( 311) = ( 0.5000000 0.5000000 -0.4329385), wk = 0.0029940 k( 312) = ( 0.5000000 0.5000000 -0.4425187), wk = 0.0029940 k( 313) = ( 0.5000000 0.5000000 -0.4520989), wk = 0.0029940 k( 314) = ( 0.5000000 0.5000000 -0.4616791), wk = 0.0029940 k( 315) = ( 0.5000000 0.5000000 -0.4712593), wk = 0.0029940 k( 316) = ( 0.5000000 0.5000000 -0.4808396), wk = 0.0029940 k( 317) = ( 0.5000000 0.5000000 -0.4904198), wk = 0.0029940 k( 318) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0029940 k( 319) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029940 k( 320) = ( 0.0166667 0.0166667 0.4833333), wk = 0.0029940 k( 321) = ( 0.0333333 0.0333333 0.4666667), wk = 0.0029940 k( 322) = ( 0.0500000 0.0500000 0.4500000), wk = 0.0029940 k( 323) = ( 0.0666667 0.0666667 0.4333333), wk = 0.0029940 k( 324) = ( 0.0833333 0.0833333 0.4166667), wk = 0.0029940 k( 325) = ( 0.1000000 0.1000000 0.4000000), wk = 0.0029940 k( 326) = ( 0.1166667 0.1166667 0.3833333), wk = 0.0029940 k( 327) = ( 0.1333333 0.1333333 0.3666667), wk = 0.0029940 k( 328) = ( 0.1500000 0.1500000 0.3500000), wk = 0.0029940 k( 329) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0029940 k( 330) = ( 0.1833333 0.1833333 0.3166667), wk = 0.0029940 k( 331) = ( 0.2000000 0.2000000 0.3000000), wk = 0.0029940 k( 332) = ( 0.2166667 0.2166667 0.2833333), wk = 0.0029940 k( 333) = ( 0.2333333 0.2333333 0.2666667), wk = 0.0029940 k( 334) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0029940 Dense grid: 53099 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 29189 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 224, 48) NL pseudopotentials 0.22 Mb ( 112, 130) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.01 Mb ( 1475) G-vector shells 0.01 Mb ( 656) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.66 Mb ( 224, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.19 Mb ( 130, 2, 48) The potential is recalculated from file : ./CaxAgGex2.save/charge-density.dat Starting wfc are 68 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.5 secs Computing kpt #: 2 total cpu time spent up to now is 4.5 secs Computing kpt #: 3 total cpu time spent up to now is 5.7 secs Computing kpt #: 4 total cpu time spent up to now is 6.6 secs Computing kpt #: 5 total cpu time spent up to now is 7.5 secs Computing kpt #: 6 total cpu time spent up to now is 8.6 secs Computing kpt #: 7 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 10.2 secs Computing kpt #: 8 total cpu time spent up to now is 11.1 secs Computing kpt #: 9 total cpu time spent up to now is 11.9 secs Computing kpt #: 10 total cpu time spent up to now is 12.6 secs Computing kpt #: 11 total cpu time spent up to now is 13.3 secs Computing kpt #: 12 total cpu time spent up to now is 14.0 secs Computing kpt #: 13 total cpu time spent up to now is 14.7 secs Computing kpt #: 14 total cpu time spent up to now is 15.4 secs Computing kpt #: 15 total cpu time spent up to now is 16.2 secs Computing kpt #: 16 total cpu time spent up to now is 16.8 secs Computing kpt #: 17 total cpu time spent up to now is 17.5 secs Computing kpt #: 18 total cpu time spent up to now is 18.2 secs Computing kpt #: 19 total cpu time spent up to now is 18.9 secs Computing kpt #: 20 total cpu time spent up to now is 19.6 secs Computing kpt #: 21 total cpu time spent up to now is 20.3 secs Computing kpt #: 22 total cpu time spent up to now is 21.1 secs Computing kpt #: 23 total cpu time spent up to now is 21.8 secs Computing kpt #: 24 total cpu time spent up to now is 22.5 secs Computing kpt #: 25 total cpu time spent up to now is 23.2 secs Computing kpt #: 26 total cpu time spent up to now is 24.0 secs Computing kpt #: 27 total cpu time spent up to now is 24.9 secs Computing kpt #: 28 total cpu time spent up to now is 26.1 secs Computing kpt #: 29 total cpu time spent up to now is 26.8 secs Computing kpt #: 30 total cpu time spent up to now is 27.5 secs Computing kpt #: 31 total cpu time spent up to now is 28.1 secs Computing kpt #: 32 total cpu time spent up to now is 28.8 secs Computing kpt #: 33 total cpu time spent up to now is 29.5 secs Computing kpt #: 34 total cpu time spent up to now is 30.2 secs Computing kpt #: 35 total cpu time spent up to now is 30.9 secs Computing kpt #: 36 total cpu time spent up to now is 31.6 secs Computing kpt #: 37 total cpu time spent up to now is 32.2 secs Computing kpt #: 38 total cpu time spent up to now is 32.9 secs Computing kpt #: 39 total cpu time spent up to now is 33.7 secs Computing kpt #: 40 total cpu time spent up to now is 34.5 secs Computing kpt #: 41 total cpu time spent up to now is 35.2 secs Computing kpt #: 42 total cpu time spent up to now is 36.0 secs Computing kpt #: 43 total cpu time spent up to now is 36.8 secs Computing kpt #: 44 total cpu time spent up to now is 37.5 secs Computing kpt #: 45 total cpu time spent up to now is 38.3 secs Computing kpt #: 46 total cpu time spent up to now is 39.1 secs Computing kpt #: 47 total cpu time spent up to now is 39.9 secs Computing kpt #: 48 total cpu time spent up to now is 40.7 secs Computing kpt #: 49 total cpu time spent up to now is 41.4 secs Computing kpt #: 50 total cpu time spent up to now is 42.2 secs Computing kpt #: 51 total cpu time spent up to now is 42.9 secs Computing kpt #: 52 total cpu time spent up to now is 43.7 secs Computing kpt #: 53 total cpu time spent up to now is 44.2 secs Computing kpt #: 54 total cpu time spent up to now is 44.8 secs Computing kpt #: 55 total cpu time spent up to now is 45.5 secs Computing kpt #: 56 total cpu time spent up to now is 46.2 secs Computing kpt #: 57 total cpu time spent up to now is 46.9 secs Computing kpt #: 58 total cpu time spent up to now is 47.6 secs Computing kpt #: 59 total cpu time spent up to now is 48.3 secs Computing kpt #: 60 total cpu time spent up to now is 49.0 secs Computing kpt #: 61 total cpu time spent up to now is 49.7 secs Computing kpt #: 62 total cpu time spent up to now is 50.5 secs Computing kpt #: 63 total cpu time spent up to now is 51.2 secs Computing kpt #: 64 total cpu time spent up to now is 52.0 secs Computing kpt #: 65 total cpu time spent up to now is 52.7 secs Computing kpt #: 66 total cpu time spent up to now is 53.4 secs Computing kpt #: 67 total cpu time spent up to now is 54.2 secs Computing kpt #: 68 total cpu time spent up to now is 54.9 secs Computing kpt #: 69 total cpu time spent up to now is 55.6 secs Computing kpt #: 70 total cpu time spent up to now is 56.3 secs Computing kpt #: 71 total cpu time spent up to now is 57.0 secs Computing kpt #: 72 total cpu time spent up to now is 57.8 secs Computing kpt #: 73 total cpu time spent up to now is 58.5 secs Computing kpt #: 74 total cpu time spent up to now is 59.2 secs Computing kpt #: 75 total cpu time spent up to now is 59.9 secs Computing kpt #: 76 total cpu time spent up to now is 60.7 secs Computing kpt #: 77 total cpu time spent up to now is 61.4 secs Computing kpt #: 78 total cpu time spent up to now is 62.1 secs Computing kpt #: 79 total cpu time spent up to now is 62.8 secs Computing kpt #: 80 total cpu time spent up to now is 63.5 secs Computing kpt #: 81 total cpu time spent up to now is 64.2 secs Computing kpt #: 82 total cpu time spent up to now is 64.9 secs Computing kpt #: 83 total cpu time spent up to now is 65.6 secs Computing kpt #: 84 total cpu time spent up to now is 66.3 secs Computing kpt #: 85 total cpu time spent up to now is 67.0 secs Computing kpt #: 86 total cpu time spent up to now is 67.7 secs Computing kpt #: 87 total cpu time spent up to now is 68.4 secs Computing kpt #: 88 total cpu time spent up to now is 69.1 secs Computing kpt #: 89 total cpu time spent up to now is 69.8 secs Computing kpt #: 90 total cpu time spent up to now is 70.6 secs Computing kpt #: 91 total cpu time spent up to now is 71.4 secs Computing kpt #: 92 total cpu time spent up to now is 72.2 secs Computing kpt #: 93 total cpu time spent up to now is 72.9 secs Computing kpt #: 94 total cpu time spent up to now is 73.7 secs Computing kpt #: 95 total cpu time spent up to now is 74.4 secs Computing kpt #: 96 total cpu time spent up to now is 75.2 secs Computing kpt #: 97 total cpu time spent up to now is 75.9 secs Computing kpt #: 98 total cpu time spent up to now is 76.6 secs Computing kpt #: 99 total cpu time spent up to now is 77.3 secs Computing kpt #: 100 total cpu time spent up to now is 78.0 secs Computing kpt #: 101 total cpu time spent up to now is 78.7 secs Computing kpt #: 102 total cpu time spent up to now is 79.5 secs Computing kpt #: 103 total cpu time spent up to now is 80.2 secs Computing kpt #: 104 total cpu time spent up to now is 83.1 secs Computing kpt #: 105 total cpu time spent up to now is 83.9 secs Computing kpt #: 106 total cpu time spent up to now is 84.7 secs Computing kpt #: 107 total cpu time spent up to now is 85.4 secs Computing kpt #: 108 total cpu time spent up to now is 86.1 secs Computing kpt #: 109 total cpu time spent up to now is 86.9 secs Computing kpt #: 110 total cpu time spent up to now is 87.6 secs Computing kpt #: 111 total cpu time spent up to now is 88.3 secs Computing kpt #: 112 total cpu time spent up to now is 89.1 secs Computing kpt #: 113 total cpu time spent up to now is 89.9 secs Computing kpt #: 114 total cpu time spent up to now is 90.6 secs Computing kpt #: 115 total cpu time spent up to now is 91.4 secs Computing kpt #: 116 total cpu time spent up to now is 92.2 secs Computing kpt #: 117 total cpu time spent up to now is 93.0 secs Computing kpt #: 118 total cpu time spent up to now is 93.9 secs Computing kpt #: 119 total cpu time spent up to now is 94.7 secs Computing kpt #: 120 total cpu time spent up to now is 95.5 secs Computing kpt #: 121 total cpu time spent up to now is 96.4 secs Computing kpt #: 122 total cpu time spent up to now is 97.2 secs Computing kpt #: 123 total cpu time spent up to now is 98.0 secs Computing kpt #: 124 total cpu time spent up to now is 98.8 secs Computing kpt #: 125 total cpu time spent up to now is 99.5 secs Computing kpt #: 126 total cpu time spent up to now is 100.3 secs Computing kpt #: 127 total cpu time spent up to now is 101.1 secs Computing kpt #: 128 total cpu time spent up to now is 101.8 secs Computing kpt #: 129 total cpu time spent up to now is 102.6 secs Computing kpt #: 130 total cpu time spent up to now is 103.3 secs Computing kpt #: 131 total cpu time spent up to now is 104.4 secs Computing kpt #: 132 total cpu time spent up to now is 106.0 secs Computing kpt #: 133 total cpu time spent up to now is 107.3 secs Computing kpt #: 134 total cpu time spent up to now is 108.3 secs Computing kpt #: 135 total cpu time spent up to now is 109.2 secs Computing kpt #: 136 total cpu time spent up to now is 110.5 secs Computing kpt #: 137 total cpu time spent up to now is 112.1 secs Computing kpt #: 138 total cpu time spent up to now is 112.9 secs Computing kpt #: 139 total cpu time spent up to now is 113.8 secs Computing kpt #: 140 total cpu time spent up to now is 115.0 secs Computing kpt #: 141 total cpu time spent up to now is 116.1 secs Computing kpt #: 142 total cpu time spent up to now is 117.3 secs Computing kpt #: 143 total cpu time spent up to now is 118.3 secs Computing kpt #: 144 total cpu time spent up to now is 119.4 secs Computing kpt #: 145 total cpu time spent up to now is 120.5 secs Computing kpt #: 146 total cpu time spent up to now is 121.5 secs Computing kpt #: 147 total cpu time spent up to now is 122.7 secs Computing kpt #: 148 total cpu time spent up to now is 123.7 secs Computing kpt #: 149 total cpu time spent up to now is 124.8 secs Computing kpt #: 150 total cpu time spent up to now is 125.9 secs Computing kpt #: 151 total cpu time spent up to now is 127.2 secs Computing kpt #: 152 total cpu time spent up to now is 128.6 secs Computing kpt #: 153 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 130.2 secs Computing kpt #: 154 total cpu time spent up to now is 130.9 secs Computing kpt #: 155 total cpu time spent up to now is 131.7 secs Computing kpt #: 156 total cpu time spent up to now is 132.3 secs Computing kpt #: 157 total cpu time spent up to now is 133.0 secs Computing kpt #: 158 total cpu time spent up to now is 133.7 secs Computing kpt #: 159 total cpu time spent up to now is 134.3 secs Computing kpt #: 160 total cpu time spent up to now is 134.9 secs Computing kpt #: 161 total cpu time spent up to now is 135.6 secs Computing kpt #: 162 total cpu time spent up to now is 136.3 secs Computing kpt #: 163 total cpu time spent up to now is 136.9 secs Computing kpt #: 164 total cpu time spent up to now is 137.6 secs Computing kpt #: 165 total cpu time spent up to now is 138.3 secs Computing kpt #: 166 total cpu time spent up to now is 138.9 secs Computing kpt #: 167 total cpu time spent up to now is 139.5 secs Computing kpt #: 168 total cpu time spent up to now is 140.1 secs Computing kpt #: 169 total cpu time spent up to now is 140.7 secs Computing kpt #: 170 total cpu time spent up to now is 141.4 secs Computing kpt #: 171 total cpu time spent up to now is 142.0 secs Computing kpt #: 172 total cpu time spent up to now is 142.7 secs Computing kpt #: 173 total cpu time spent up to now is 143.4 secs Computing kpt #: 174 total cpu time spent up to now is 144.0 secs Computing kpt #: 175 total cpu time spent up to now is 144.7 secs Computing kpt #: 176 total cpu time spent up to now is 145.4 secs Computing kpt #: 177 total cpu time spent up to now is 146.1 secs Computing kpt #: 178 total cpu time spent up to now is 146.8 secs Computing kpt #: 179 total cpu time spent up to now is 147.5 secs Computing kpt #: 180 total cpu time spent up to now is 148.3 secs Computing kpt #: 181 total cpu time spent up to now is 149.2 secs Computing kpt #: 182 total cpu time spent up to now is 150.1 secs Computing kpt #: 183 total cpu time spent up to now is 150.9 secs Computing kpt #: 184 total cpu time spent up to now is 151.7 secs Computing kpt #: 185 total cpu time spent up to now is 152.4 secs Computing kpt #: 186 total cpu time spent up to now is 153.1 secs Computing kpt #: 187 total cpu time spent up to now is 153.8 secs Computing kpt #: 188 total cpu time spent up to now is 154.5 secs Computing kpt #: 189 total cpu time spent up to now is 155.3 secs Computing kpt #: 190 total cpu time spent up to now is 156.0 secs Computing kpt #: 191 total cpu time spent up to now is 156.7 secs Computing kpt #: 192 total cpu time spent up to now is 157.4 secs Computing kpt #: 193 total cpu time spent up to now is 158.2 secs Computing kpt #: 194 total cpu time spent up to now is 158.9 secs Computing kpt #: 195 total cpu time spent up to now is 159.6 secs Computing kpt #: 196 total cpu time spent up to now is 160.4 secs Computing kpt #: 197 total cpu time spent up to now is 161.1 secs Computing kpt #: 198 total cpu time spent up to now is 161.8 secs Computing kpt #: 199 total cpu time spent up to now is 162.5 secs Computing kpt #: 200 total cpu time spent up to now is 163.3 secs Computing kpt #: 201 total cpu time spent up to now is 164.1 secs Computing kpt #: 202 total cpu time spent up to now is 164.8 secs Computing kpt #: 203 total cpu time spent up to now is 165.5 secs Computing kpt #: 204 total cpu time spent up to now is 166.2 secs Computing kpt #: 205 total cpu time spent up to now is 166.9 secs Computing kpt #: 206 total cpu time spent up to now is 167.6 secs Computing kpt #: 207 total cpu time spent up to now is 168.3 secs Computing kpt #: 208 total cpu time spent up to now is 169.1 secs Computing kpt #: 209 total cpu time spent up to now is 169.8 secs Computing kpt #: 210 total cpu time spent up to now is 170.5 secs Computing kpt #: 211 total cpu time spent up to now is 171.3 secs Computing kpt #: 212 total cpu time spent up to now is 172.2 secs Computing kpt #: 213 total cpu time spent up to now is 173.3 secs Computing kpt #: 214 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 175.0 secs Computing kpt #: 215 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 176.6 secs Computing kpt #: 216 total cpu time spent up to now is 177.7 secs Computing kpt #: 217 total cpu time spent up to now is 178.5 secs Computing kpt #: 218 total cpu time spent up to now is 180.0 secs Computing kpt #: 219 total cpu time spent up to now is 180.9 secs Computing kpt #: 220 total cpu time spent up to now is 182.1 secs Computing kpt #: 221 total cpu time spent up to now is 183.1 secs Computing kpt #: 222 total cpu time spent up to now is 184.0 secs Computing kpt #: 223 total cpu time spent up to now is 185.1 secs Computing kpt #: 224 total cpu time spent up to now is 186.1 secs Computing kpt #: 225 total cpu time spent up to now is 187.0 secs Computing kpt #: 226 total cpu time spent up to now is 188.0 secs Computing kpt #: 227 total cpu time spent up to now is 188.8 secs Computing kpt #: 228 total cpu time spent up to now is 189.6 secs Computing kpt #: 229 total cpu time spent up to now is 190.4 secs Computing kpt #: 230 total cpu time spent up to now is 191.2 secs Computing kpt #: 231 total cpu time spent up to now is 192.1 secs Computing kpt #: 232 total cpu time spent up to now is 193.0 secs Computing kpt #: 233 total cpu time spent up to now is 193.8 secs Computing kpt #: 234 total cpu time spent up to now is 194.8 secs Computing kpt #: 235 total cpu time spent up to now is 196.4 secs Computing kpt #: 236 total cpu time spent up to now is 197.4 secs Computing kpt #: 237 total cpu time spent up to now is 198.3 secs Computing kpt #: 238 total cpu time spent up to now is 199.3 secs Computing kpt #: 239 total cpu time spent up to now is 200.2 secs Computing kpt #: 240 total cpu time spent up to now is 201.1 secs Computing kpt #: 241 total cpu time spent up to now is 202.0 secs Computing kpt #: 242 total cpu time spent up to now is 202.9 secs Computing kpt #: 243 total cpu time spent up to now is 203.8 secs Computing kpt #: 244 total cpu time spent up to now is 204.6 secs Computing kpt #: 245 total cpu time spent up to now is 205.5 secs Computing kpt #: 246 total cpu time spent up to now is 206.5 secs Computing kpt #: 247 total cpu time spent up to now is 207.4 secs Computing kpt #: 248 total cpu time spent up to now is 208.2 secs Computing kpt #: 249 total cpu time spent up to now is 209.0 secs Computing kpt #: 250 total cpu time spent up to now is 209.9 secs Computing kpt #: 251 total cpu time spent up to now is 210.8 secs Computing kpt #: 252 total cpu time spent up to now is 211.8 secs Computing kpt #: 253 total cpu time spent up to now is 212.9 secs Computing kpt #: 254 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 214.5 secs Computing kpt #: 255 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 216.2 secs Computing kpt #: 256 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 217.9 secs Computing kpt #: 257 total cpu time spent up to now is 219.0 secs Computing kpt #: 258 total cpu time spent up to now is 220.0 secs Computing kpt #: 259 total cpu time spent up to now is 221.0 secs Computing kpt #: 260 total cpu time spent up to now is 222.0 secs Computing kpt #: 261 total cpu time spent up to now is 222.9 secs Computing kpt #: 262 total cpu time spent up to now is 223.9 secs Computing kpt #: 263 total cpu time spent up to now is 224.8 secs Computing kpt #: 264 total cpu time spent up to now is 225.5 secs Computing kpt #: 265 total cpu time spent up to now is 226.2 secs Computing kpt #: 266 total cpu time spent up to now is 226.9 secs Computing kpt #: 267 total cpu time spent up to now is 227.7 secs Computing kpt #: 268 total cpu time spent up to now is 228.5 secs Computing kpt #: 269 total cpu time spent up to now is 229.2 secs Computing kpt #: 270 total cpu time spent up to now is 229.9 secs Computing kpt #: 271 total cpu time spent up to now is 230.7 secs Computing kpt #: 272 total cpu time spent up to now is 231.4 secs Computing kpt #: 273 total cpu time spent up to now is 232.2 secs Computing kpt #: 274 total cpu time spent up to now is 232.9 secs Computing kpt #: 275 total cpu time spent up to now is 233.6 secs Computing kpt #: 276 total cpu time spent up to now is 234.4 secs Computing kpt #: 277 total cpu time spent up to now is 235.1 secs Computing kpt #: 278 total cpu time spent up to now is 235.9 secs Computing kpt #: 279 total cpu time spent up to now is 236.6 secs Computing kpt #: 280 total cpu time spent up to now is 237.4 secs Computing kpt #: 281 total cpu time spent up to now is 238.2 secs Computing kpt #: 282 total cpu time spent up to now is 238.9 secs Computing kpt #: 283 total cpu time spent up to now is 239.7 secs Computing kpt #: 284 total cpu time spent up to now is 240.4 secs Computing kpt #: 285 total cpu time spent up to now is 241.2 secs Computing kpt #: 286 total cpu time spent up to now is 242.0 secs Computing kpt #: 287 total cpu time spent up to now is 242.7 secs Computing kpt #: 288 total cpu time spent up to now is 243.5 secs Computing kpt #: 289 total cpu time spent up to now is 244.2 secs Computing kpt #: 290 total cpu time spent up to now is 244.9 secs Computing kpt #: 291 total cpu time spent up to now is 245.7 secs Computing kpt #: 292 total cpu time spent up to now is 246.4 secs Computing kpt #: 293 total cpu time spent up to now is 247.1 secs Computing kpt #: 294 total cpu time spent up to now is 247.8 secs Computing kpt #: 295 total cpu time spent up to now is 248.5 secs Computing kpt #: 296 total cpu time spent up to now is 249.3 secs Computing kpt #: 297 total cpu time spent up to now is 250.0 secs Computing kpt #: 298 total cpu time spent up to now is 250.9 secs Computing kpt #: 299 total cpu time spent up to now is 251.9 secs Computing kpt #: 300 total cpu time spent up to now is 252.8 secs Computing kpt #: 301 total cpu time spent up to now is 253.6 secs Computing kpt #: 302 total cpu time spent up to now is 254.6 secs Computing kpt #: 303 total cpu time spent up to now is 256.2 secs Computing kpt #: 304 total cpu time spent up to now is 257.1 secs Computing kpt #: 305 total cpu time spent up to now is 258.0 secs Computing kpt #: 306 total cpu time spent up to now is 258.9 secs Computing kpt #: 307 total cpu time spent up to now is 259.7 secs Computing kpt #: 308 total cpu time spent up to now is 260.5 secs Computing kpt #: 309 total cpu time spent up to now is 261.3 secs Computing kpt #: 310 total cpu time spent up to now is 262.0 secs Computing kpt #: 311 total cpu time spent up to now is 262.7 secs Computing kpt #: 312 total cpu time spent up to now is 263.4 secs Computing kpt #: 313 total cpu time spent up to now is 264.0 secs Computing kpt #: 314 total cpu time spent up to now is 264.7 secs Computing kpt #: 315 total cpu time spent up to now is 265.4 secs Computing kpt #: 316 total cpu time spent up to now is 266.0 secs Computing kpt #: 317 total cpu time spent up to now is 266.7 secs Computing kpt #: 318 total cpu time spent up to now is 267.3 secs Computing kpt #: 319 total cpu time spent up to now is 267.9 secs Computing kpt #: 320 total cpu time spent up to now is 268.4 secs Computing kpt #: 321 total cpu time spent up to now is 269.1 secs Computing kpt #: 322 total cpu time spent up to now is 269.8 secs Computing kpt #: 323 total cpu time spent up to now is 270.5 secs Computing kpt #: 324 total cpu time spent up to now is 271.2 secs Computing kpt #: 325 total cpu time spent up to now is 271.8 secs Computing kpt #: 326 total cpu time spent up to now is 272.6 secs Computing kpt #: 327 total cpu time spent up to now is 273.3 secs Computing kpt #: 328 total cpu time spent up to now is 274.2 secs Computing kpt #: 329 total cpu time spent up to now is 275.1 secs Computing kpt #: 330 total cpu time spent up to now is 276.1 secs Computing kpt #: 331 total cpu time spent up to now is 277.0 secs Computing kpt #: 332 total cpu time spent up to now is 278.1 secs Computing kpt #: 333 total cpu time spent up to now is 279.2 secs Computing kpt #: 334 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 280.9 secs ethr = 2.50E-08, avg # of iterations = 37.3 total cpu time spent up to now is 280.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3639 PWs) bands (ev): -31.9549 -31.9549 -13.2135 -13.2135 -12.8458 -12.8458 -12.8237 -12.8237 -1.4691 -1.4691 1.2048 1.2048 2.9931 2.9931 3.4121 3.4121 3.4597 3.4597 3.6424 3.6424 4.4858 4.4858 4.6347 4.6347 4.6984 4.6984 4.8110 4.8110 5.1543 5.1543 5.6510 5.6510 5.6841 5.6841 8.5482 8.5482 8.6165 8.6165 9.8297 9.8297 9.9160 9.9160 10.2255 10.2255 11.5728 11.5728 12.6828 12.8149 k = 0.0000 0.0000 0.0197 ( 3647 PWs) bands (ev): -31.9549 -31.9549 -13.2135 -13.2135 -12.8458 -12.8458 -12.8237 -12.8237 -1.4682 -1.4682 1.2051 1.2051 2.9941 2.9941 3.4120 3.4120 3.4604 3.4604 3.6425 3.6425 4.4811 4.4811 4.6295 4.6295 4.7086 4.7086 4.8107 4.8107 5.1539 5.1539 5.6505 5.6505 5.6823 5.6823 8.5458 8.5458 8.6137 8.6137 9.8117 9.8117 9.8962 9.8962 10.2558 10.2558 11.5817 11.5817 12.6864 12.6864 k = 0.0000 0.0000 0.0393 ( 3635 PWs) bands (ev): -31.9549 -31.9549 -13.2135 -13.2135 -12.8458 -12.8458 -12.8238 -12.8238 -1.4652 -1.4652 1.2058 1.2058 2.9974 2.9974 3.4119 3.4119 3.4625 3.4625 3.6429 3.6429 4.4678 4.4678 4.6204 4.6204 4.7324 4.7324 4.8097 4.8097 5.1528 5.1528 5.6486 5.6486 5.6772 5.6772 8.5383 8.5383 8.6055 8.6055 9.7589 9.7589 9.8552 9.8552 10.3279 10.3279 11.6074 11.6074 12.6973 12.6973 k = 0.0000 0.0000 0.0590 ( 3631 PWs) bands (ev): -31.9549 -31.9549 -13.2136 -13.2136 -12.8458 -12.8458 -12.8239 -12.8239 -1.4603 -1.4603 1.2070 1.2070 3.0026 3.0026 3.4116 3.4116 3.4658 3.4658 3.6436 3.6436 4.4478 4.4478 4.6130 4.6130 4.7618 4.7618 4.8082 4.8082 5.1512 5.1512 5.6448 5.6448 5.6694 5.6694 8.5254 8.5254 8.5926 8.5926 9.6828 9.6828 9.8062 9.8062 10.4188 10.4188 11.6475 11.6475 12.7157 12.7157 k = 0.0000 0.0000 0.0787 ( 3635 PWs) bands (ev): -31.9549 -31.9549 -13.2137 -13.2137 -12.8459 -12.8459 -12.8241 -12.8241 -1.4534 -1.4534 1.2086 1.2086 3.0100 3.0100 3.4112 3.4112 3.4704 3.4704 3.6447 3.6447 4.4233 4.4233 4.6081 4.6081 4.7929 4.7929 4.8069 4.8069 5.1491 5.1491 5.6370 5.6370 5.6608 5.6608 8.5067 8.5067 8.5761 8.5761 9.5966 9.5966 9.7489 9.7489 10.5186 10.5186 11.6983 11.6983 12.7421 12.7421 k = 0.0000 0.0000 0.0984 ( 3635 PWs) bands (ev): -31.9549 -31.9549 -13.2138 -13.2138 -12.8460 -12.8460 -12.8244 -12.8244 -1.4446 -1.4446 1.2107 1.2107 3.0193 3.0193 3.4106 3.4106 3.4763 3.4763 3.6463 3.6463 4.3962 4.3962 4.6051 4.6051 4.8015 4.8015 4.8284 4.8284 5.1469 5.1469 5.6232 5.6232 5.6537 5.6537 8.4820 8.4820 8.5569 8.5569 9.5065 9.5065 9.6836 9.6836 10.6234 10.6234 11.7560 11.7560 12.7766 12.7766 k = 0.0000 0.0000 0.1180 ( 3627 PWs) bands (ev): -31.9548 -31.9548 -13.2139 -13.2139 -12.8460 -12.8460 -12.8246 -12.8246 -1.4339 -1.4339 1.2132 1.2132 3.0304 3.0304 3.4098 3.4098 3.4834 3.4834 3.6486 3.6486 4.3679 4.3679 4.6034 4.6034 4.7982 4.7982 4.8609 4.8609 5.1449 5.1449 5.6034 5.6034 5.6481 5.6481 8.4514 8.4514 8.5356 8.5356 9.4151 9.4151 9.6122 9.6122 10.7313 10.7313 11.8167 11.8167 12.8192 12.8193 k = 0.0000 0.0000 0.1377 ( 3623 PWs) bands (ev): -31.9548 -31.9548 -13.2141 -13.2141 -12.8461 -12.8461 -12.8250 -12.8250 -1.4214 -1.4214 1.2161 1.2161 3.0433 3.0433 3.4087 3.4087 3.4919 3.4919 3.6516 3.6516 4.3393 4.3393 4.6026 4.6026 4.7940 4.7940 4.8923 4.8923 5.1438 5.1438 5.5789 5.5789 5.6428 5.6428 8.4157 8.4157 8.5125 8.5125 9.3237 9.3237 9.5366 9.5366 10.8416 10.8416 11.8770 11.8770 12.8640 12.8640 k = 0.0000 0.0000 0.1574 ( 3627 PWs) bands (ev): -31.9548 -31.9548 -13.2143 -13.2143 -12.8462 -12.8462 -12.8254 -12.8254 -1.4071 -1.4071 1.2195 1.2195 3.0578 3.0578 3.4072 3.4072 3.5015 3.5015 3.6556 3.6556 4.3110 4.3110 4.6022 4.6022 4.7890 4.7890 4.9211 4.9211 5.1446 5.1446 5.5505 5.5505 5.6372 5.6372 8.3758 8.3758 8.4875 8.4875 9.2328 9.2328 9.4585 9.4585 10.9535 10.9535 11.9342 11.9342 12.8332 12.8332 k = 0.0000 0.0000 0.1771 ( 3633 PWs) bands (ev): -31.9547 -31.9547 -13.2146 -13.2146 -12.8463 -12.8463 -12.8259 -12.8259 -1.3911 -1.3911 1.2232 1.2232 3.0737 3.0737 3.4054 3.4054 3.5125 3.5125 3.6606 3.6606 4.2834 4.2834 4.6023 4.6023 4.7834 4.7834 4.9455 4.9455 5.1485 5.1485 5.5186 5.5186 5.6310 5.6310 8.3328 8.3328 8.4607 8.4607 9.1428 9.1428 9.3794 9.3794 11.0668 11.0668 11.9869 11.9869 12.8035 12.8035 k = 0.0000 0.0000 0.1967 ( 3629 PWs) bands (ev): -31.9547 -31.9547 -13.2148 -13.2148 -12.8464 -12.8464 -12.8264 -12.8264 -1.3733 -1.3733 1.2273 1.2273 3.0907 3.0907 3.4032 3.4032 3.5250 3.5250 3.6668 3.6668 4.2568 4.2568 4.6026 4.6026 4.7772 4.7772 4.9637 4.9637 5.1570 5.1570 5.4839 5.4839 5.6241 5.6241 8.2876 8.2876 8.4320 8.4320 9.0539 9.0539 9.3005 9.3005 11.1811 11.1811 12.0340 12.0340 12.7757 12.7757 k = 0.0000 0.0000 0.2164 ( 3633 PWs) bands (ev): -31.9546 -31.9546 -13.2151 -13.2151 -12.8466 -12.8466 -12.8269 -12.8269 -1.3539 -1.3539 1.2317 1.2317 3.1086 3.1086 3.4007 3.4007 3.5388 3.5388 3.6743 3.6743 4.2313 4.2313 4.6029 4.6029 4.7704 4.7704 4.9746 4.9746 5.1706 5.1706 5.4471 5.4471 5.6163 5.6163 8.2409 8.2409 8.4016 8.4016 8.9662 8.9662 9.2227 9.2227 11.2961 11.2961 12.0756 12.0756 12.7502 12.7502 k = 0.0000 0.0000 0.2361 ( 3637 PWs) bands (ev): -31.9546 -31.9546 -13.2154 -13.2154 -12.8467 -12.8467 -12.8275 -12.8275 -1.3330 -1.3330 1.2365 1.2365 3.1270 3.1270 3.3981 3.3981 3.5542 3.5542 3.6831 3.6831 4.2074 4.2074 4.6032 4.6032 4.7630 4.7630 4.9781 4.9781 5.1881 5.1881 5.4094 5.4094 5.6077 5.6077 8.1935 8.1935 8.3695 8.3695 8.8798 8.8798 9.1468 9.1468 11.4117 11.4117 12.1120 12.1120 12.7274 12.7274 k = 0.0000 0.0000 0.2557 ( 3641 PWs) bands (ev): -31.9545 -31.9545 -13.2158 -13.2158 -12.8469 -12.8469 -12.8282 -12.8282 -1.3107 -1.3107 1.2416 1.2416 3.1454 3.1454 3.3957 3.3957 3.5711 3.5711 3.6932 3.6932 4.1851 4.1851 4.6035 4.6035 4.7550 4.7550 4.9756 4.9756 5.2060 5.2060 5.3733 5.3733 5.5982 5.5982 8.1460 8.1460 8.3360 8.3360 8.7948 8.7948 9.0732 9.0732 11.5274 11.5274 12.1438 12.1438 12.7074 12.7074 k = 0.0000 0.0000 0.2754 ( 3649 PWs) bands (ev): -31.9545 -31.9545 -13.2161 -13.2161 -12.8471 -12.8471 -12.8289 -12.8289 -1.2869 -1.2869 1.2470 1.2470 3.1633 3.1633 3.3937 3.3937 3.5897 3.5897 3.7045 3.7045 4.1647 4.1647 4.6035 4.6035 4.7464 4.7464 4.9683 4.9683 5.2165 5.2165 5.3455 5.3455 5.5878 5.5878 8.0988 8.0988 8.3014 8.3014 8.7111 8.7111 9.0026 9.0026 11.6430 11.6430 12.1717 12.1717 12.6904 12.6904 k = 0.0000 0.0000 0.2951 ( 3645 PWs) bands (ev): -31.9544 -31.9544 -13.2165 -13.2165 -12.8472 -12.8472 -12.8295 -12.8295 -1.2619 -1.2619 1.2526 1.2526 3.1801 3.1801 3.3928 3.3928 3.6100 3.6100 3.7172 3.7172 4.1464 4.1464 4.6033 4.6033 4.7371 4.7371 4.9572 4.9572 5.2079 5.2079 5.3369 5.3369 5.5766 5.5766 8.0523 8.0523 8.2659 8.2659 8.6287 8.6287 8.9352 8.9352 11.7582 11.7582 12.1965 12.1965 12.6766 12.6766 k = 0.0000 0.0000 0.3148 ( 3641 PWs) bands (ev): -31.9544 -31.9544 -13.2168 -13.2168 -12.8474 -12.8474 -12.8303 -12.8303 -1.2357 -1.2357 1.2584 1.2584 3.1951 3.1951 3.3935 3.3935 3.6318 3.6318 3.7310 3.7310 4.1305 4.1305 4.6026 4.6026 4.7272 4.7272 4.9430 4.9430 5.1791 5.1791 5.3484 5.3484 5.5647 5.5647 8.0068 8.0068 8.2297 8.2297 8.5478 8.5478 8.8712 8.8712 11.8727 11.8727 12.2185 12.2185 12.6658 12.6658 k = 0.0000 0.0000 0.3344 ( 3641 PWs) bands (ev): -31.9543 -31.9543 -13.2172 -13.2172 -12.8475 -12.8475 -12.8310 -12.8310 -1.2085 -1.2085 1.2645 1.2645 3.2075 3.2075 3.3963 3.3963 3.6549 3.6549 3.7459 3.7459 4.1171 4.1171 4.6013 4.6013 4.7164 4.7164 4.9259 4.9259 5.1409 5.1409 5.3691 5.3691 5.5523 5.5523 7.9627 7.9627 8.1933 8.1933 8.4684 8.4684 8.8108 8.8108 11.9860 11.9860 12.2383 12.2383 12.6579 12.6579 k = 0.0000 0.0000 0.3541 ( 3633 PWs) bands (ev): -31.9542 -31.9542 -13.2176 -13.2176 -12.8477 -12.8477 -12.8318 -12.8318 -1.1803 -1.1803 1.2706 1.2706 3.2168 3.2168 3.4019 3.4019 3.6791 3.6791 3.7622 3.7622 4.1067 4.1067 4.5990 4.5990 4.7047 4.7047 4.9058 4.9058 5.1006 5.1006 5.3919 5.3919 5.5401 5.5401 7.9200 7.9200 8.1568 8.1568 8.3904 8.3904 8.7541 8.7541 12.0977 12.0977 12.2565 12.2565 12.6527 12.6527 k = 0.0000 0.0000 0.3738 ( 3637 PWs) bands (ev): -31.9542 -31.9542 -13.2180 -13.2180 -12.8479 -12.8479 -12.8326 -12.8326 -1.1512 -1.1512 1.2769 1.2769 3.2227 3.2227 3.4104 3.4104 3.7033 3.7033 3.7801 3.7801 4.0996 4.0996 4.5953 4.5953 4.6917 4.6917 4.8827 4.8827 5.0619 5.0619 5.4129 5.4129 5.5291 5.5291 7.8789 7.8789 8.1206 8.1206 8.3140 8.3140 8.7010 8.7010 12.2059 12.2059 12.2746 12.2746 12.6498 12.6498 k = 0.0000 0.0000 0.3935 ( 3637 PWs) bands (ev): -31.9541 -31.9541 -13.2184 -13.2184 -12.8480 -12.8480 -12.8334 -12.8334 -1.1215 -1.1215 1.2833 1.2833 3.2256 3.2256 3.4215 3.4215 3.7266 3.7266 3.8003 3.8003 4.0961 4.0961 4.5894 4.5894 4.6775 4.6775 4.8570 4.8570 5.0269 5.0269 5.4286 5.4286 5.5218 5.5218 7.8394 7.8394 8.0848 8.0848 8.2393 8.2393 8.6514 8.6514 12.2795 12.2795 12.3236 12.3236 12.6489 12.6489 k = 0.0000 0.0000 0.4131 ( 3637 PWs) bands (ev): -31.9540 -31.9540 -13.2188 -13.2188 -12.8482 -12.8482 -12.8342 -12.8342 -1.0912 -1.0912 1.2898 1.2898 3.2259 3.2259 3.4349 3.4349 3.7477 3.7477 3.8232 3.8232 4.0967 4.0967 4.5800 4.5800 4.6621 4.6621 4.8300 4.8300 4.9966 4.9966 5.4346 5.4346 5.5217 5.5217 7.8017 7.8017 8.0494 8.0494 8.1669 8.1669 8.6052 8.6052 12.2970 12.2970 12.4249 12.4249 12.6491 12.6491 k = 0.0000 0.0000 0.4328 ( 3635 PWs) bands (ev): -31.9540 -31.9540 -13.2193 -13.2193 -12.8484 -12.8484 -12.8350 -12.8350 -1.0605 -1.0605 1.2963 1.2963 3.2243 3.2243 3.4499 3.4499 3.7656 3.7656 3.8492 3.8492 4.1017 4.1017 4.5649 4.5649 4.6465 4.6465 4.8036 4.8036 4.9711 4.9711 5.4300 5.4300 5.5297 5.5297 7.7658 7.7658 8.0136 8.0136 8.0979 8.0979 8.5622 8.5622 12.3098 12.3098 12.5266 12.5266 12.6498 12.6498 k = 0.0000 0.0000 0.4525 ( 3625 PWs) bands (ev): -31.9539 -31.9539 -13.2197 -13.2197 -12.8485 -12.8485 -12.8358 -12.8358 -1.0295 -1.0295 1.3028 1.3028 3.2215 3.2215 3.4661 3.4661 3.7801 3.7801 3.8778 3.8778 4.1115 4.1115 4.5417 4.5417 4.6324 4.6324 4.7799 4.7799 4.9498 4.9498 5.4181 5.4181 5.5419 5.5419 7.7315 7.7315 7.9737 7.9737 8.0363 8.0363 8.5220 8.5220 12.3211 12.3211 12.6251 12.6251 12.6498 12.6498 k = 0.0000 0.0000 0.4721 ( 3625 PWs) bands (ev): -31.9538 -31.9538 -13.2201 -13.2201 -12.8487 -12.8487 -12.8366 -12.8366 -0.9983 -0.9983 1.3093 1.3093 3.2180 3.2180 3.4830 3.4830 3.7916 3.7916 3.9075 3.9075 4.1261 4.1261 4.5099 4.5099 4.6208 4.6208 4.7599 4.7599 4.9320 4.9320 5.4027 5.4027 5.5545 5.5545 7.6991 7.6991 7.9228 7.9228 7.9895 7.9895 8.4843 8.4843 12.3312 12.3312 12.6477 12.6477 12.7199 12.7199 k = 0.0000 0.0000 0.4918 ( 3627 PWs) bands (ev): -31.9537 -31.9537 -13.2205 -13.2205 -12.8489 -12.8489 -12.8375 -12.8375 -0.9671 -0.9671 1.3157 1.3157 3.2143 3.2143 3.5003 3.5003 3.8007 3.8007 3.9374 3.9374 4.1454 4.1454 4.4715 4.4715 4.6114 4.6114 4.7436 4.7436 4.9170 4.9170 5.3857 5.3857 5.5657 5.5657 7.6683 7.6683 7.8618 7.8618 7.9569 7.9569 8.4487 8.4487 12.3402 12.3402 12.6417 12.6417 12.8102 12.8102 k = 0.0000 0.0000 0.5115 ( 3626 PWs) bands (ev): -31.9536 -31.9536 -13.2210 -13.2210 -12.8491 -12.8491 -12.8383 -12.8383 -0.9360 -0.9360 1.3220 1.3220 3.2108 3.2108 3.5178 3.5178 3.8077 3.8077 3.9662 3.9662 4.1691 4.1691 4.4291 4.4291 4.6032 4.6032 4.7305 4.7305 4.9047 4.9047 5.3681 5.3681 5.5743 5.5743 7.6391 7.6391 7.7972 7.7972 7.9324 7.9324 8.4145 8.4145 12.3482 12.3482 12.6295 12.6295 12.8959 12.8959 k = 0.0000 0.0000 0.5312 ( 3632 PWs) bands (ev): -31.9536 -31.9536 -13.2214 -13.2214 -12.8492 -12.8492 -12.8392 -12.8392 -0.9052 -0.9052 1.3282 1.3282 3.2076 3.2076 3.5354 3.5354 3.8130 3.8130 3.9930 3.9930 4.1960 4.1960 4.3856 4.3856 4.5959 4.5959 4.7199 4.7199 4.8947 4.8947 5.3509 5.3509 5.5798 5.5798 7.6115 7.6115 7.7323 7.7323 7.9132 7.9132 8.3814 8.3814 12.3552 12.3552 12.6090 12.6090 12.9764 12.9765 k = 0.0000 0.0000 0.5508 ( 3632 PWs) bands (ev): -31.9535 -31.9535 -13.2218 -13.2218 -12.8494 -12.8494 -12.8400 -12.8400 -0.8747 -0.8747 1.3343 1.3343 3.2051 3.2051 3.5531 3.5531 3.8168 3.8168 4.0169 4.0169 4.2247 4.2247 4.3440 4.3440 4.5891 4.5891 4.7112 4.7112 4.8870 4.8870 5.3347 5.3347 5.5818 5.5818 7.5853 7.5853 7.6680 7.6680 7.8985 7.8985 8.3485 8.3485 12.3611 12.3611 12.5780 12.5780 12.9595 12.9595 k = 0.0000 0.0000 0.5705 ( 3640 PWs) bands (ev): -31.9534 -31.9534 -13.2223 -13.2223 -12.8496 -12.8496 -12.8408 -12.8408 -0.8449 -0.8449 1.3402 1.3402 3.2034 3.2034 3.5707 3.5707 3.8188 3.8188 4.0368 4.0368 4.2505 4.2505 4.3101 4.3101 4.5831 4.5831 4.7041 4.7041 4.8815 4.8815 5.3203 5.3203 5.5802 5.5802 7.5602 7.5602 7.6049 7.6049 7.8882 7.8882 8.3154 8.3154 12.3655 12.3655 12.5348 12.5348 12.8230 12.8230 k = 0.0000 0.0000 0.5902 ( 3644 PWs) bands (ev): -31.9534 -31.9534 -13.2227 -13.2227 -12.8497 -12.8497 -12.8416 -12.8416 -0.8156 -0.8156 1.3459 1.3459 3.2027 3.2027 3.5883 3.5883 3.8187 3.8187 4.0512 4.0512 4.2535 4.2535 4.3052 4.3052 4.5777 4.5777 4.6986 4.6986 4.8781 4.8781 5.3083 5.3083 5.5748 5.5748 7.5321 7.5321 7.5475 7.5475 7.8822 7.8822 8.2813 8.2813 12.3679 12.3679 12.4795 12.4795 12.6960 12.6960 k = 0.0000 0.0000 0.6099 ( 3652 PWs) bands (ev): -31.9533 -31.9533 -13.2231 -13.2231 -12.8499 -12.8499 -12.8424 -12.8424 -0.7872 -0.7872 1.3514 1.3514 3.2030 3.2030 3.6058 3.6058 3.8157 3.8157 4.0584 4.0584 4.2371 4.2371 4.3276 4.3276 4.5734 4.5734 4.6946 4.6946 4.8766 4.8766 5.2999 5.2999 5.5658 5.5658 7.4783 7.4783 7.5183 7.5183 7.8805 7.8805 8.2455 8.2455 12.3651 12.3651 12.4138 12.4138 12.5817 12.5817 k = 0.0000 0.0000 0.6295 ( 3656 PWs) bands (ev): -31.9532 -31.9532 -13.2236 -13.2236 -12.8501 -12.8501 -12.8431 -12.8431 -0.7597 -0.7597 1.3567 1.3567 3.2044 3.2044 3.6232 3.6232 3.8090 3.8090 4.0580 4.0580 4.2270 4.2270 4.3519 4.3519 4.5702 4.5702 4.6923 4.6923 4.8771 4.8771 5.2960 5.2960 5.5532 5.5532 7.4192 7.4192 7.4972 7.4972 7.8831 7.8831 8.2073 8.2073 12.3284 12.3284 12.3615 12.3615 12.4881 12.4881 k = 0.0000 0.0000 0.6492 ( 3658 PWs) bands (ev): -31.9532 -31.9532 -13.2239 -13.2239 -12.8502 -12.8502 -12.8439 -12.8439 -0.7331 -0.7331 1.3617 1.3617 3.2069 3.2069 3.6404 3.6404 3.7973 3.7973 4.0528 4.0528 4.2260 4.2260 4.3726 4.3726 4.5682 4.5682 4.6919 4.6919 4.8790 4.8790 5.2977 5.2977 5.5372 5.5372 7.3609 7.3609 7.4778 7.4778 7.8897 7.8897 8.1661 8.1661 12.2473 12.2473 12.3157 12.3157 12.4355 12.4355 k = 0.0000 0.0000 0.6689 ( 3650 PWs) bands (ev): -31.9531 -31.9531 -13.2243 -13.2243 -12.8503 -12.8503 -12.8445 -12.8445 -0.7077 -0.7077 1.3665 1.3665 3.2105 3.2105 3.6572 3.6572 3.7805 3.7805 4.0475 4.0475 4.2309 4.2309 4.3883 4.3883 4.5670 4.5670 4.6937 4.6937 4.8819 4.8819 5.3060 5.3060 5.5185 5.5185 7.3040 7.3040 7.4597 7.4597 7.9002 7.9002 8.1212 8.1212 12.1587 12.1587 12.2458 12.2458 12.4203 12.4203 k = 0.0000 0.0000 0.6885 ( 3666 PWs) bands (ev): -31.9530 -31.9530 -13.2247 -13.2247 -12.8505 -12.8505 -12.8453 -12.8453 -0.6834 -0.6834 1.3710 1.3710 3.2152 3.2152 3.6731 3.6731 3.7593 3.7593 4.0452 4.0452 4.2384 4.2384 4.3988 4.3988 4.5659 4.5659 4.6978 4.6978 4.8851 4.8851 5.3215 5.3215 5.4977 5.4977 7.2487 7.2487 7.4429 7.4429 7.9143 7.9143 8.0721 8.0721 12.0668 12.0668 12.1753 12.1753 12.4175 12.4175 k = 0.0000 0.0000 0.7082 ( 3662 PWs) bands (ev): -31.9530 -31.9530 -13.2250 -13.2250 -12.8506 -12.8506 -12.8459 -12.8459 -0.6604 -0.6604 1.3752 1.3752 3.2209 3.2209 3.6850 3.6850 3.7379 3.7379 4.0474 4.0474 4.2463 4.2463 4.4047 4.4047 4.5644 4.5644 4.7044 4.7044 4.8880 4.8880 5.3432 5.3432 5.4770 5.4770 7.1950 7.1950 7.4272 7.4272 7.9315 7.9315 8.0186 8.0186 11.9731 11.9731 12.1135 12.1135 12.4183 12.4183 k = 0.0000 0.0000 0.7279 ( 3660 PWs) bands (ev): -31.9529 -31.9529 -13.2253 -13.2253 -12.8507 -12.8507 -12.8465 -12.8465 -0.6387 -0.6387 1.3792 1.3792 3.2275 3.2275 3.6810 3.6810 3.7299 3.7299 4.0537 4.0537 4.2533 4.2533 4.4070 4.4070 4.5615 4.5615 4.7135 4.7135 4.8902 4.8902 5.3653 5.3653 5.4624 5.4624 7.1432 7.1432 7.4126 7.4126 7.9480 7.9480 7.9638 7.9638 11.8788 11.8788 12.0628 12.0628 12.4208 12.4208 k = 0.0000 0.0000 0.7476 ( 3660 PWs) bands (ev): -31.9528 -31.9528 -13.2257 -13.2257 -12.8508 -12.8508 -12.8471 -12.8471 -0.6184 -0.6184 1.3830 1.3830 3.2348 3.2348 3.6572 3.6572 3.7402 3.7402 4.0635 4.0635 4.2588 4.2588 4.4066 4.4066 4.5571 4.5571 4.7247 4.7247 4.8913 4.8913 5.3709 5.3709 5.4711 5.4711 7.0933 7.0933 7.3991 7.3991 7.8950 7.8950 7.9760 7.9760 11.7853 11.7853 12.0238 12.0238 12.4243 12.4243 k = 0.0000 0.0000 0.7672 ( 3660 PWs) bands (ev): -31.9528 -31.9528 -13.2259 -13.2259 -12.8509 -12.8509 -12.8476 -12.8476 -0.5994 -0.5994 1.3864 1.3864 3.2428 3.2428 3.6278 3.6278 3.7563 3.7563 4.0759 4.0759 4.2623 4.2623 4.4043 4.4043 4.5509 4.5509 4.7380 4.7380 4.8915 4.8915 5.3534 5.3534 5.5093 5.5093 7.0454 7.0454 7.3866 7.3866 7.8266 7.8266 8.0007 8.0007 11.6936 11.6936 11.9965 11.9965 12.4286 12.4286 k = 0.0000 0.0000 0.7869 ( 3660 PWs) bands (ev): -31.9527 -31.9527 -13.2262 -13.2262 -12.8510 -12.8510 -12.8481 -12.8481 -0.5819 -0.5819 1.3895 1.3895 3.2512 3.2512 3.5976 3.5976 3.7741 3.7741 4.0902 4.0902 4.2640 4.2640 4.4009 4.4009 4.5434 4.5434 4.7529 4.7529 4.8908 4.8908 5.3257 5.3257 5.5636 5.5636 6.9999 6.9999 7.3752 7.3752 7.7530 7.7530 8.0271 8.0271 11.6047 11.6047 11.9803 11.9803 12.4340 12.4340 k = 0.0000 0.0000 0.8066 ( 3656 PWs) bands (ev): -31.9527 -31.9527 -13.2265 -13.2265 -12.8510 -12.8510 -12.8486 -12.8486 -0.5658 -0.5658 1.3924 1.3924 3.2599 3.2599 3.5682 3.5682 3.7926 3.7926 4.1055 4.1055 4.2641 4.2641 4.3967 4.3967 4.5347 4.5347 4.7692 4.7692 4.8894 4.8894 5.2945 5.2945 5.6270 5.6270 6.9567 6.9567 7.3647 7.3647 7.6748 7.6748 8.0547 8.0547 11.5193 11.5193 11.9746 11.9746 12.4407 12.4407 k = 0.0000 0.0000 0.8262 ( 3660 PWs) bands (ev): -31.9526 -31.9526 -13.2267 -13.2267 -12.8511 -12.8511 -12.8490 -12.8490 -0.5512 -0.5512 1.3950 1.3950 3.2687 3.2687 3.5402 3.5402 3.8116 3.8116 4.1208 4.1208 4.2629 4.2629 4.3922 4.3922 4.5255 4.5255 4.7863 4.7863 4.8875 4.8875 5.2619 5.2619 5.6968 5.6968 6.9162 6.9162 7.3551 7.3551 7.5924 7.5924 8.0827 8.0827 11.4381 11.4381 11.9783 11.9783 12.4490 12.4490 k = 0.0000 0.0000 0.8459 ( 3656 PWs) bands (ev): -31.9526 -31.9526 -13.2269 -13.2269 -12.8512 -12.8512 -12.8494 -12.8494 -0.5380 -0.5380 1.3974 1.3974 3.2774 3.2774 3.5141 3.5141 3.8311 3.8311 4.1351 4.1351 4.2615 4.2615 4.3875 4.3875 4.5162 4.5162 4.8038 4.8038 4.8850 4.8850 5.2291 5.2291 5.7717 5.7717 6.8785 6.8785 7.3465 7.3465 7.5063 7.5063 8.1107 8.1107 11.3620 11.3620 11.9902 11.9902 12.4595 12.4595 k = 0.0000 0.0000 0.8656 ( 3654 PWs) bands (ev): -31.9526 -31.9526 -13.2271 -13.2271 -12.8512 -12.8512 -12.8497 -12.8497 -0.5263 -0.5263 1.3995 1.3995 3.2858 3.2858 3.4902 3.4902 3.8508 3.8508 4.1467 4.1467 4.2611 4.2611 4.3828 4.3828 4.5073 4.5073 4.8214 4.8214 4.8821 4.8821 5.1969 5.1969 5.8507 5.8507 6.8439 6.8439 7.3387 7.3387 7.4172 7.4172 8.1380 8.1380 11.2915 11.2915 12.0085 12.0085 12.4727 12.4727 k = 0.0000 0.0000 0.8853 ( 3654 PWs) bands (ev): -31.9525 -31.9525 -13.2273 -13.2273 -12.8513 -12.8513 -12.8500 -12.8500 -0.5160 -0.5160 1.4013 1.4013 3.2938 3.2938 3.4688 3.4688 3.8708 3.8708 4.1536 4.1536 4.2634 4.2634 4.3781 4.3781 4.4991 4.4991 4.8385 4.8385 4.8788 4.8788 5.1660 5.1660 5.9330 5.9330 6.8126 6.8126 7.3218 7.3218 7.3355 7.3355 8.1641 8.1641 11.2274 11.2274 12.0314 12.0314 12.4895 12.4895 k = 0.0000 0.0000 0.9049 ( 3658 PWs) bands (ev): -31.9525 -31.9525 -13.2274 -13.2274 -12.8514 -12.8514 -12.8503 -12.8503 -0.5071 -0.5071 1.4028 1.4028 3.3010 3.3010 3.4498 3.4498 3.8907 3.8907 4.1546 4.1546 4.2693 4.2693 4.3736 4.3736 4.4919 4.4919 4.8546 4.8546 4.8752 4.8752 5.1371 5.1371 6.0180 6.0180 6.7848 6.7848 7.2311 7.2311 7.3270 7.3270 8.1882 8.1882 11.1702 11.1702 12.0567 12.0567 12.5105 12.5105 k = 0.0000 0.0000 0.9246 ( 3662 PWs) bands (ev): -31.9525 -31.9525 -13.2276 -13.2276 -12.8514 -12.8514 -12.8505 -12.8505 -0.4997 -0.4997 1.4041 1.4041 3.3074 3.3074 3.4335 3.4335 3.9102 3.9102 4.1502 4.1502 4.2786 4.2786 4.3692 4.3692 4.4861 4.4861 4.8679 4.8679 4.8729 4.8729 5.1109 5.1109 6.1047 6.1047 6.7607 6.7607 7.1369 7.1369 7.3219 7.3219 8.2099 8.2099 11.1205 11.1205 12.0820 12.0820 12.5361 12.5361 k = 0.0000 0.0000 0.9443 ( 3670 PWs) bands (ev): -31.9525 -31.9525 -13.2277 -13.2277 -12.8515 -12.8515 -12.8507 -12.8507 -0.4936 -0.4936 1.4052 1.4052 3.3129 3.3129 3.4202 3.4202 3.9290 3.9290 4.1418 4.1418 4.2895 4.2895 4.3648 4.3648 4.4817 4.4817 4.8662 4.8662 4.8840 4.8840 5.0880 5.0880 6.1923 6.1923 6.7405 6.7405 7.0431 7.0431 7.3179 7.3179 8.2285 8.2285 11.0790 11.0790 12.1051 12.1051 12.5659 12.5659 k = 0.0000 0.0000 0.9640 ( 3674 PWs) bands (ev): -31.9525 -31.9525 -13.2278 -13.2278 -12.8516 -12.8516 -12.8509 -12.8509 -0.4889 -0.4889 1.4060 1.4060 3.3172 3.3172 3.4097 3.4097 3.9463 3.9463 4.1315 4.1315 4.3006 4.3006 4.3606 4.3606 4.4785 4.4785 4.8623 4.8623 4.8954 4.8954 5.0691 5.0691 6.2788 6.2788 6.7244 6.7244 6.9517 6.9517 7.3148 7.3148 8.2436 8.2436 11.0461 11.0461 12.1244 12.1244 12.5981 12.5981 k = 0.0000 0.0000 0.9836 ( 3668 PWs) bands (ev): -31.9524 -31.9524 -13.2278 -13.2278 -12.8516 -12.8516 -12.8510 -12.8510 -0.4855 -0.4855 1.4066 1.4066 3.3205 3.3205 3.4022 3.4022 3.9609 3.9609 4.1214 4.1214 4.3103 4.3103 4.3565 4.3565 4.4766 4.4766 4.8589 4.8589 4.9044 4.9044 5.0549 5.0549 6.3605 6.3605 6.7123 6.7123 6.8669 6.8669 7.3125 7.3125 8.2547 8.2547 11.0222 11.0222 12.1387 12.1387 12.6287 12.6287 k = 0.0000 0.0000 1.0033 ( 3672 PWs) bands (ev): -31.9524 -31.9524 -13.2279 -13.2279 -12.8516 -12.8516 -12.8510 -12.8510 -0.4835 -0.4835 1.4070 1.4070 3.3224 3.3224 3.3977 3.3977 3.9711 3.9711 4.1137 4.1137 4.3174 4.3174 4.3531 4.3531 4.4755 4.4755 4.8567 4.8567 4.9101 4.9101 5.0459 5.0459 6.4278 6.4278 6.7035 6.7035 6.7991 6.7991 7.3112 7.3112 8.2615 8.2615 11.0078 11.0078 12.1474 12.1474 12.6515 12.6515 k = 0.0000 0.0000 1.0230 ( 3668 PWs) bands (ev): -31.9524 -31.9524 -13.2279 -13.2279 -12.8516 -12.8516 -12.8510 -12.8510 -0.4828 -0.4828 1.4071 1.4071 3.3231 3.3231 3.3961 3.3961 3.9748 3.9748 4.1108 4.1108 4.3202 4.3202 4.3517 4.3517 4.4752 4.4752 4.8559 4.8559 4.9121 4.9121 5.0429 5.0429 6.4570 6.4570 6.6992 6.6992 6.7711 6.7711 7.3107 7.3107 8.2638 8.2638 11.0030 11.0030 12.1503 12.1503 12.6601 12.6601 k = 0.0000 0.0000 1.0230 ( 3668 PWs) bands (ev): -31.9524 -31.9524 -13.2279 -13.2279 -12.8516 -12.8516 -12.8510 -12.8510 -0.4828 -0.4828 1.4071 1.4071 3.3231 3.3231 3.3961 3.3961 3.9748 3.9748 4.1108 4.1108 4.3202 4.3202 4.3517 4.3517 4.4752 4.4752 4.8559 4.8559 4.9121 4.9121 5.0429 5.0429 6.4570 6.4570 6.6992 6.6992 6.7711 6.7711 7.3107 7.3107 8.2638 8.2638 11.0030 11.0030 12.1503 12.1503 12.6601 12.6601 k =-0.0087 0.0156 1.0230 ( 3676 PWs) bands (ev): -31.9524 -31.9524 -13.2279 -13.2279 -12.8516 -12.8516 -12.8510 -12.8510 -0.4829 -0.4829 1.4060 1.4060 3.3243 3.3243 3.3960 3.3960 3.9749 3.9749 4.1109 4.1109 4.3187 4.3187 4.3520 4.3520 4.4752 4.4752 4.8547 4.8547 4.9119 4.9119 5.0411 5.0411 6.4467 6.4467 6.7099 6.7099 6.7724 6.7724 7.3148 7.3148 8.2660 8.2660 11.0033 11.0033 12.1528 12.1528 12.6597 12.6597 k =-0.0174 0.0311 1.0230 ( 3664 PWs) bands (ev): -31.9524 -31.9524 -13.2278 -13.2278 -12.8516 -12.8516 -12.8510 -12.8510 -0.4831 -0.4831 1.4028 1.4028 3.3279 3.3279 3.3958 3.3958 3.9754 3.9754 4.1112 4.1112 4.3146 4.3146 4.3528 4.3528 4.4753 4.4753 4.8512 4.8512 4.9113 4.9113 5.0360 5.0360 6.4203 6.4203 6.7351 6.7351 6.7785 6.7785 7.3271 7.3271 8.2726 8.2726 11.0041 11.0041 12.1603 12.1603 12.6587 12.6587 k =-0.0262 0.0467 1.0230 ( 3664 PWs) bands (ev): -31.9524 -31.9524 -13.2278 -13.2278 -12.8515 -12.8515 -12.8509 -12.8509 -0.4835 -0.4835 1.3975 1.3975 3.3341 3.3341 3.3953 3.3953 3.9761 3.9761 4.1117 4.1117 4.3082 4.3082 4.3537 4.3537 4.4754 4.4754 4.8454 4.8454 4.9102 4.9102 5.0278 5.0278 6.3852 6.3852 6.7554 6.7554 6.8016 6.8016 7.3473 7.3473 8.2836 8.2836 11.0055 11.0055 12.1722 12.1722 12.6570 12.6570 k =-0.0349 0.0623 1.0230 ( 3668 PWs) bands (ev): -31.9525 -31.9525 -13.2277 -13.2277 -12.8515 -12.8515 -12.8508 -12.8508 -0.4840 -0.4840 1.3900 1.3900 3.3426 3.3426 3.3945 3.3945 3.9769 3.9769 4.1124 4.1124 4.2998 4.2998 4.3543 4.3543 4.4754 4.4754 4.8374 4.8374 4.9084 4.9084 5.0167 5.0167 6.3463 6.3463 6.7627 6.7627 6.8448 6.8448 7.3751 7.3751 8.2988 8.2988 11.0076 11.0076 12.1882 12.1882 12.6546 12.6546 k =-0.0436 0.0778 1.0230 ( 3670 PWs) bands (ev): -31.9525 -31.9525 -13.2276 -13.2276 -12.8514 -12.8514 -12.8507 -12.8507 -0.4847 -0.4847 1.3804 1.3804 3.3536 3.3536 3.3937 3.3937 3.9779 3.9779 4.1133 4.1133 4.2897 4.2897 4.3546 4.3546 4.4756 4.4756 4.8274 4.8274 4.9059 4.9059 5.0032 5.0032 6.3062 6.3062 6.7665 6.7665 6.8963 6.8963 7.4102 7.4102 8.3183 8.3183 11.0104 11.0104 12.2073 12.2073 12.6517 12.6517 k =-0.0523 0.0934 1.0230 ( 3666 PWs) bands (ev): -31.9525 -31.9525 -13.2275 -13.2275 -12.8514 -12.8514 -12.8505 -12.8505 -0.4856 -0.4856 1.3688 1.3688 3.3667 3.3667 3.3929 3.3929 3.9789 3.9789 4.1143 4.1143 4.2781 4.2781 4.3545 4.3545 4.4760 4.4760 4.8154 4.8154 4.9024 4.9024 4.9881 4.9881 6.2664 6.2664 6.7696 6.7696 6.9521 6.9521 7.4522 7.4522 8.3420 8.3420 11.0139 11.0139 12.2284 12.2284 12.6483 12.6483 k =-0.0610 0.1089 1.0230 ( 3666 PWs) bands (ev): -31.9525 -31.9525 -13.2274 -13.2274 -12.8514 -12.8514 -12.8503 -12.8503 -0.4867 -0.4867 1.3551 1.3551 3.3810 3.3810 3.3930 3.3930 3.9800 3.9800 4.1154 4.1154 4.2649 4.2649 4.3538 4.3538 4.4764 4.4764 4.8015 4.8015 4.8972 4.8972 4.9722 4.9722 6.2275 6.2275 6.7729 6.7729 7.0105 7.0105 7.5005 7.5005 8.3696 8.3696 11.0183 11.0183 12.2501 12.2501 12.6444 12.6444 k =-0.0698 0.1245 1.0230 ( 3674 PWs) bands (ev): -31.9526 -31.9526 -13.2273 -13.2273 -12.8513 -12.8513 -12.8501 -12.8501 -0.4881 -0.4881 1.3395 1.3395 3.3878 3.3878 3.4028 3.4028 3.9810 3.9810 4.1166 4.1166 4.2505 4.2505 4.3525 4.3525 4.4771 4.4771 4.7860 4.7860 4.8897 4.8897 4.9569 4.9569 6.1903 6.1903 6.7765 6.7765 7.0711 7.0711 7.5547 7.5547 8.4012 8.4012 11.0236 11.0236 12.2705 12.2705 12.6402 12.6402 k =-0.0785 0.1401 1.0230 ( 3670 PWs) bands (ev): -31.9526 -31.9526 -13.2271 -13.2271 -12.8513 -12.8513 -12.8498 -12.8498 -0.4896 -0.4896 1.3219 1.3219 3.3873 3.3873 3.4219 3.4219 3.9818 3.9818 4.1176 4.1176 4.2349 4.2349 4.3505 4.3505 4.4779 4.4779 4.7690 4.7690 4.8786 4.8786 4.9438 4.9438 6.1550 6.1550 6.7807 6.7807 7.1336 7.1336 7.6142 7.6142 8.4366 8.4366 11.0300 11.0300 12.2878 12.2878 12.6357 12.6357 k =-0.0785 0.1401 1.0230 ( 3670 PWs) bands (ev): -31.9526 -31.9526 -13.2271 -13.2271 -12.8513 -12.8513 -12.8498 -12.8498 -0.4896 -0.4896 1.3219 1.3219 3.3873 3.3873 3.4219 3.4219 3.9818 3.9818 4.1176 4.1176 4.2349 4.2349 4.3505 4.3505 4.4779 4.4779 4.7690 4.7690 4.8786 4.8786 4.9438 4.9438 6.1550 6.1550 6.7807 6.7807 7.1336 7.1336 7.6142 7.6142 8.4366 8.4366 11.0300 11.0300 12.2878 12.2878 12.6357 12.6357 k =-0.0853 0.1522 1.0091 ( 3660 PWs) bands (ev): -31.9526 -31.9526 -13.2270 -13.2270 -12.8513 -12.8513 -12.8495 -12.8495 -0.4913 -0.4913 1.3070 1.3070 3.3871 3.3871 3.4385 3.4385 3.9812 3.9812 4.1189 4.1189 4.2222 4.2222 4.3483 4.3483 4.4789 4.4789 4.7555 4.7555 4.8669 4.8669 4.9360 4.9360 6.1242 6.1242 6.7867 6.7867 7.1874 7.1874 7.6635 7.6635 8.4665 8.4665 11.0380 11.0380 12.2972 12.2972 12.6263 12.6263 k =-0.0921 0.1643 0.9952 ( 3658 PWs) bands (ev): -31.9526 -31.9526 -13.2268 -13.2268 -12.8513 -12.8513 -12.8491 -12.8491 -0.4937 -0.4937 1.2909 1.2909 3.3882 3.3882 3.4556 3.4556 3.9785 3.9785 4.1201 4.1201 4.2097 4.2097 4.3451 4.3451 4.4801 4.4801 4.7424 4.7424 4.8530 4.8530 4.9298 4.9298 6.0864 6.0864 6.7982 6.7982 7.2484 7.2484 7.7138 7.7138 8.4988 8.4988 11.0513 11.0513 12.3022 12.3022 12.6056 12.6056 k =-0.0989 0.1765 0.9812 ( 3660 PWs) bands (ev): -31.9527 -31.9527 -13.2266 -13.2266 -12.8514 -12.8514 -12.8486 -12.8486 -0.4968 -0.4968 1.2739 1.2739 3.3906 3.3906 3.4730 3.4730 3.9744 3.9744 4.1200 4.1200 4.1982 4.1982 4.3410 4.3410 4.4818 4.4818 4.7300 4.7300 4.8382 4.8382 4.9239 4.9239 6.0432 6.0432 6.8155 6.8155 7.3145 7.3145 7.7641 7.7641 8.5346 8.5346 11.0695 11.0695 12.3029 12.3029 12.5757 12.5757 k =-0.1057 0.1886 0.9673 ( 3664 PWs) bands (ev): -31.9527 -31.9527 -13.2265 -13.2265 -12.8516 -12.8516 -12.8481 -12.8481 -0.5005 -0.5005 1.2560 1.2560 3.3943 3.3943 3.4907 3.4907 3.9694 3.9694 4.1174 4.1174 4.1886 4.1886 4.3362 4.3362 4.4839 4.4839 4.7180 4.7180 4.8230 4.8230 4.9176 4.9176 5.9964 5.9964 6.8385 6.8385 7.3842 7.3842 7.8128 7.8128 8.5751 8.5751 11.0927 11.0927 12.2996 12.2996 12.5392 12.5392 k =-0.1125 0.2007 0.9534 ( 3658 PWs) bands (ev): -31.9527 -31.9527 -13.2263 -13.2263 -12.8517 -12.8517 -12.8474 -12.8474 -0.5047 -0.5047 1.2374 1.2374 3.3995 3.3995 3.5085 3.5085 3.9641 3.9641 4.1121 4.1121 4.1810 4.1810 4.3309 4.3309 4.4866 4.4866 4.7063 4.7063 4.8079 4.8079 4.9105 4.9105 5.9470 5.9470 6.8669 6.8669 7.4561 7.4561 7.8589 7.8589 8.6218 8.6218 11.1204 11.1204 12.2925 12.2925 12.4989 12.4989 k =-0.1193 0.2129 0.9395 ( 3656 PWs) bands (ev): -31.9528 -31.9528 -13.2260 -13.2260 -12.8519 -12.8519 -12.8467 -12.8467 -0.5094 -0.5094 1.2182 1.2182 3.4059 3.4059 3.5264 3.5264 3.9584 3.9584 4.1045 4.1045 4.1750 4.1750 4.3251 4.3251 4.4898 4.4898 4.6946 4.6946 4.7929 4.7929 4.9025 4.9025 5.8961 5.8961 6.9006 6.9006 7.5295 7.5295 7.9009 7.9009 8.6757 8.6757 11.1526 11.1526 12.2817 12.2817 12.4569 12.4569 k =-0.1261 0.2250 0.9256 ( 3649 PWs) bands (ev): -31.9528 -31.9528 -13.2258 -13.2258 -12.8521 -12.8521 -12.8460 -12.8460 -0.5146 -0.5146 1.1985 1.1985 3.4135 3.4135 3.5441 3.5441 3.9526 3.9526 4.0958 4.0958 4.1698 4.1698 4.3192 4.3192 4.4934 4.4934 4.6829 4.6829 4.7781 4.7781 4.8938 4.8938 5.8444 5.8444 6.9393 6.9393 7.6035 7.6035 7.9379 7.9379 8.7379 8.7379 11.1888 11.1888 12.2670 12.2670 12.4152 12.4152 k =-0.1329 0.2371 0.9117 ( 3645 PWs) bands (ev): -31.9529 -31.9529 -13.2256 -13.2256 -12.8523 -12.8523 -12.8452 -12.8452 -0.5202 -0.5202 1.1783 1.1783 3.4224 3.4224 3.5615 3.5615 3.9463 3.9463 4.0873 4.0873 4.1646 4.1646 4.3131 4.3131 4.4973 4.4973 4.6709 4.6709 4.7633 4.7633 4.8845 4.8845 5.7924 5.7924 6.9826 6.9826 7.6775 7.6775 7.9696 7.9696 8.8088 8.8088 11.2289 11.2289 12.2479 12.2479 12.3758 12.3758 k =-0.1397 0.2493 0.8978 ( 3634 PWs) bands (ev): -31.9529 -31.9529 -13.2253 -13.2253 -12.8525 -12.8525 -12.8444 -12.8444 -0.5261 -0.5261 1.1579 1.1579 3.4325 3.4325 3.5785 3.5785 3.9397 3.9397 4.0799 4.0799 4.1591 4.1591 4.3069 4.3069 4.5011 4.5011 4.6589 4.6589 4.7484 4.7484 4.8748 4.8748 5.7405 5.7405 7.0303 7.0303 7.7509 7.7509 7.9958 7.9958 8.8887 8.8887 11.2726 11.2726 12.2236 12.2236 12.3403 12.3403 k =-0.1465 0.2614 0.8839 ( 3630 PWs) bands (ev): -31.9530 -31.9530 -13.2250 -13.2250 -12.8527 -12.8527 -12.8436 -12.8436 -0.5322 -0.5322 1.1374 1.1374 3.4435 3.4435 3.5948 3.5948 3.9323 3.9323 4.0744 4.0744 4.1532 4.1532 4.3008 4.3008 4.5045 4.5045 4.6467 4.6467 4.7333 4.7333 4.8650 4.8650 5.6889 5.6889 7.0821 7.0821 7.8232 7.8232 8.0169 8.0169 8.9771 8.9771 11.3196 11.3196 12.1940 12.1940 12.3100 12.3100 k =-0.1533 0.2736 0.8700 ( 3634 PWs) bands (ev): -31.9530 -31.9530 -13.2248 -13.2248 -12.8530 -12.8530 -12.8428 -12.8428 -0.5386 -0.5386 1.1169 1.1169 3.4557 3.4557 3.6105 3.6105 3.9242 3.9242 4.0712 4.0712 4.1471 4.1471 4.2947 4.2947 4.5071 4.5071 4.6348 4.6348 4.7177 4.7177 4.8553 4.8553 5.6380 5.6380 7.1377 7.1377 7.8936 7.8936 8.0337 8.0337 9.0736 9.0736 11.3695 11.3695 12.1596 12.1596 12.2846 12.2846 k =-0.1601 0.2857 0.8561 ( 3636 PWs) bands (ev): -31.9531 -31.9531 -13.2246 -13.2246 -12.8532 -12.8532 -12.8419 -12.8419 -0.5452 -0.5452 1.0965 1.0965 3.4688 3.4688 3.6252 3.6252 3.9155 3.9155 4.0704 4.0704 4.1411 4.1411 4.2886 4.2886 4.5083 4.5083 4.6234 4.6234 4.7018 4.7018 4.8460 4.8460 5.5877 5.5877 7.1968 7.1968 7.9609 7.9609 8.0477 8.0477 9.1775 9.1775 11.4222 11.4222 12.1223 12.1223 12.2632 12.2632 k =-0.1669 0.2978 0.8421 ( 3638 PWs) bands (ev): -31.9531 -31.9531 -13.2243 -13.2243 -12.8535 -12.8535 -12.8411 -12.8411 -0.5518 -0.5518 1.0764 1.0764 3.4827 3.4827 3.6390 3.6390 3.9064 3.9064 4.0715 4.0715 4.1356 4.1356 4.2825 4.2825 4.5079 4.5079 4.6127 4.6127 4.6856 4.6856 4.8371 4.8371 5.5383 5.5383 7.2590 7.2590 8.0198 8.0198 8.0646 8.0646 9.2880 9.2880 11.4773 11.4773 12.0834 12.0834 12.2445 12.2445 k =-0.1737 0.3100 0.8282 ( 3638 PWs) bands (ev): -31.9532 -31.9532 -13.2241 -13.2241 -12.8537 -12.8537 -12.8402 -12.8402 -0.5584 -0.5584 1.0566 1.0566 3.4974 3.4974 3.6517 3.6517 3.8972 3.8972 4.0738 4.0738 4.1314 4.1314 4.2763 4.2763 4.5054 4.5054 4.6026 4.6026 4.6698 4.6698 4.8288 4.8288 5.4897 5.4897 7.3240 7.3240 8.0485 8.0485 8.1063 8.1063 9.4046 9.4046 11.5347 11.5347 12.0441 12.0441 12.2279 12.2279 k =-0.1805 0.3221 0.8143 ( 3642 PWs) bands (ev): -31.9532 -31.9532 -13.2239 -13.2239 -12.8539 -12.8539 -12.8394 -12.8394 -0.5650 -0.5650 1.0373 1.0373 3.5128 3.5128 3.6632 3.6632 3.8884 3.8884 4.0761 4.0761 4.1292 4.1292 4.2702 4.2702 4.5010 4.5010 4.5926 4.5926 4.6550 4.6550 4.8212 4.8212 5.4420 5.4420 7.3912 7.3912 8.0565 8.0565 8.1634 8.1634 9.5266 9.5266 11.5940 11.5940 12.0050 12.0050 12.2127 12.2127 k =-0.1873 0.3342 0.8004 ( 3640 PWs) bands (ev): -31.9533 -31.9533 -13.2236 -13.2236 -12.8542 -12.8542 -12.8386 -12.8386 -0.5716 -0.5716 1.0186 1.0186 3.5287 3.5287 3.6735 3.6735 3.8803 3.8803 4.0771 4.0771 4.1300 4.1300 4.2641 4.2641 4.4951 4.4951 4.5816 4.5816 4.6425 4.6425 4.8143 4.8143 5.3952 5.3952 7.4603 7.4603 8.0599 8.0599 8.2204 8.2204 9.6535 9.6535 11.6550 11.6550 11.9667 11.9667 12.1988 12.1988 k =-0.1941 0.3464 0.7865 ( 3644 PWs) bands (ev): -31.9533 -31.9533 -13.2234 -13.2234 -12.8544 -12.8544 -12.8377 -12.8377 -0.5779 -0.5779 1.0006 1.0006 3.5449 3.5449 3.6826 3.6826 3.8733 3.8733 4.0761 4.0761 4.1339 4.1339 4.2582 4.2582 4.4883 4.4883 4.5687 4.5687 4.6329 4.6329 4.8081 4.8081 5.3494 5.3494 7.5308 7.5308 8.0612 8.0612 8.2745 8.2745 9.7847 9.7847 11.7173 11.7173 11.9293 11.9293 12.1857 12.1857 k =-0.2008 0.3585 0.7726 ( 3645 PWs) bands (ev): -31.9534 -31.9534 -13.2232 -13.2232 -12.8547 -12.8547 -12.8369 -12.8369 -0.5841 -0.5841 0.9834 0.9834 3.5612 3.5612 3.6905 3.6905 3.8676 3.8676 4.0735 4.0735 4.1397 4.1397 4.2527 4.2527 4.4813 4.4813 4.5541 4.5541 4.6264 4.6264 4.8026 4.8026 5.3044 5.3044 7.6021 7.6021 8.0612 8.0612 8.3251 8.3251 9.9198 9.9198 11.7802 11.7802 11.8938 11.8938 12.1735 12.1735 k =-0.2076 0.3706 0.7587 ( 3643 PWs) bands (ev): -31.9534 -31.9534 -13.2230 -13.2230 -12.8549 -12.8549 -12.8362 -12.8362 -0.5901 -0.5901 0.9670 0.9670 3.5772 3.5772 3.6973 3.6973 3.8636 3.8636 4.0697 4.0697 4.1460 4.1460 4.2479 4.2479 4.4745 4.4745 4.5388 4.5388 4.6220 4.6220 4.7977 4.7977 5.2605 5.2605 7.6736 7.6736 8.0604 8.0604 8.3718 8.3718 10.0583 10.0583 11.8345 11.8345 11.8691 11.8691 12.1617 12.1617 k =-0.2144 0.3828 0.7448 ( 3642 PWs) bands (ev): -31.9535 -31.9535 -13.2228 -13.2228 -12.8551 -12.8551 -12.8354 -12.8354 -0.5957 -0.5957 0.9517 0.9517 3.5925 3.5925 3.7037 3.7037 3.8611 3.8611 4.0653 4.0653 4.1512 4.1512 4.2441 4.2441 4.4678 4.4678 4.5246 4.5246 4.6190 4.6190 4.7934 4.7934 5.2175 5.2175 7.7447 7.7447 8.0591 8.0591 8.4144 8.4144 10.1999 10.1999 11.8184 11.8184 11.9169 11.9169 12.1504 12.1504 k =-0.2212 0.3949 0.7309 ( 3639 PWs) bands (ev): -31.9535 -31.9535 -13.2226 -13.2226 -12.8553 -12.8553 -12.8347 -12.8347 -0.6010 -0.6010 0.9374 0.9374 3.6066 3.6066 3.7100 3.7100 3.8603 3.8603 4.0606 4.0606 4.1542 4.1542 4.2416 4.2416 4.4604 4.4604 4.5139 4.5139 4.6167 4.6167 4.7897 4.7897 5.1756 5.1756 7.8146 7.8146 8.0575 8.0575 8.4526 8.4526 10.3440 10.3440 11.7869 11.7869 11.9819 11.9819 12.1394 12.1394 k =-0.2280 0.4070 0.7170 ( 3633 PWs) bands (ev): -31.9535 -31.9535 -13.2225 -13.2225 -12.8554 -12.8554 -12.8341 -12.8341 -0.6059 -0.6059 0.9243 0.9243 3.6187 3.6187 3.7172 3.7172 3.8609 3.8609 4.0556 4.0556 4.1545 4.1545 4.2403 4.2403 4.4508 4.4508 4.5091 4.5091 4.6149 4.6149 4.7865 4.7865 5.1348 5.1348 7.8824 7.8824 8.0558 8.0558 8.4862 8.4862 10.4902 10.4902 11.7560 11.7560 12.0477 12.0477 12.1289 12.1289 k =-0.2348 0.4192 0.7030 ( 3631 PWs) bands (ev): -31.9536 -31.9536 -13.2223 -13.2223 -12.8556 -12.8556 -12.8335 -12.8335 -0.6104 -0.6104 0.9124 0.9124 3.6283 3.6283 3.7259 3.7259 3.8624 3.8624 4.0504 4.0504 4.1524 4.1524 4.2397 4.2397 4.4390 4.4390 4.5109 4.5109 4.6134 4.6134 4.7838 4.7838 5.0953 5.0953 7.9473 7.9473 8.0544 8.0544 8.5153 8.5153 10.6379 10.6379 11.7266 11.7266 12.1066 12.1066 12.1254 12.1254 k =-0.2416 0.4313 0.6891 ( 3641 PWs) bands (ev): -31.9536 -31.9536 -13.2222 -13.2222 -12.8557 -12.8557 -12.8330 -12.8330 -0.6145 -0.6145 0.9017 0.9017 3.6350 3.6350 3.7367 3.7367 3.8644 3.8644 4.0449 4.0449 4.1484 4.1484 4.2393 4.2393 4.4262 4.4262 4.5183 4.5183 4.6121 4.6121 4.7813 4.7813 5.0573 5.0573 8.0067 8.0067 8.0548 8.0548 8.5398 8.5398 10.7866 10.7866 11.6993 11.6993 12.1051 12.1051 12.1812 12.1812 k =-0.2484 0.4434 0.6752 ( 3639 PWs) bands (ev): -31.9536 -31.9536 -13.2221 -13.2221 -12.8559 -12.8559 -12.8325 -12.8325 -0.6181 -0.6181 0.8923 0.8923 3.6391 3.6391 3.7493 3.7493 3.8666 3.8666 4.0391 4.0391 4.1436 4.1436 4.2386 4.2386 4.4138 4.4138 4.5297 4.5297 4.6111 4.6111 4.7792 4.7792 5.0212 5.0212 8.0418 8.0418 8.0750 8.0750 8.5597 8.5597 10.9353 10.9353 11.6744 11.6744 12.0956 12.0956 12.2424 12.2424 k =-0.2552 0.4556 0.6613 ( 3639 PWs) bands (ev): -31.9537 -31.9537 -13.2220 -13.2220 -12.8560 -12.8560 -12.8321 -12.8321 -0.6211 -0.6211 0.8843 0.8843 3.6414 3.6414 3.7630 3.7630 3.8683 3.8683 4.0333 4.0333 4.1387 4.1387 4.2373 4.2373 4.4025 4.4025 4.5436 4.5436 4.6108 4.6108 4.7772 4.7772 4.9874 4.9874 8.0446 8.0446 8.1222 8.1222 8.5753 8.5753 11.0827 11.0827 11.6527 11.6527 12.0865 12.0865 12.2964 12.2964 k =-0.2620 0.4677 0.6474 ( 3641 PWs) bands (ev): -31.9537 -31.9537 -13.2219 -13.2219 -12.8561 -12.8561 -12.8318 -12.8318 -0.6237 -0.6237 0.8777 0.8777 3.6423 3.6423 3.7770 3.7770 3.8692 3.8692 4.0275 4.0275 4.1342 4.1342 4.2357 4.2357 4.3929 4.3929 4.5582 4.5582 4.6116 4.6116 4.7753 4.7753 4.9567 4.9567 8.0441 8.0441 8.1661 8.1661 8.5868 8.5868 11.2268 11.2268 11.6348 11.6348 12.0783 12.0783 12.3316 12.3316 k =-0.2688 0.4799 0.6335 ( 3637 PWs) bands (ev): -31.9537 -31.9537 -13.2218 -13.2218 -12.8561 -12.8561 -12.8315 -12.8315 -0.6257 -0.6257 0.8726 0.8726 3.6426 3.6426 3.7905 3.7905 3.8689 3.8689 4.0223 4.0223 4.1305 4.1305 4.2339 4.2339 4.3853 4.3853 4.5711 4.5711 4.6142 4.6142 4.7734 4.7734 4.9302 4.9302 8.0433 8.0433 8.2024 8.2024 8.5948 8.5948 11.3631 11.3631 11.6227 11.6227 12.0716 12.0716 12.3236 12.3236 k =-0.2756 0.4920 0.6196 ( 3639 PWs) bands (ev): -31.9537 -31.9537 -13.2218 -13.2218 -12.8562 -12.8562 -12.8313 -12.8313 -0.6271 -0.6271 0.8689 0.8689 3.6425 3.6425 3.8021 3.8021 3.8676 3.8676 4.0180 4.0180 4.1278 4.1278 4.2323 4.2323 4.3797 4.3797 4.5801 4.5801 4.6191 4.6191 4.7715 4.7715 4.9092 4.9092 8.0426 8.0426 8.2297 8.2297 8.5998 8.5998 11.4801 11.4801 11.6217 11.6217 12.0666 12.0666 12.2636 12.2636 k =-0.2824 0.5041 0.6057 ( 3639 PWs) bands (ev): -31.9537 -31.9537 -13.2218 -13.2218 -12.8562 -12.8562 -12.8312 -12.8312 -0.6280 -0.6280 0.8666 0.8666 3.6423 3.6423 3.8103 3.8103 3.8660 3.8660 4.0153 4.0153 4.1262 4.1262 4.2312 4.2312 4.3763 4.3763 4.5847 4.5847 4.6244 4.6244 4.7699 4.7699 4.8956 4.8956 8.0422 8.0422 8.2466 8.2466 8.6024 8.6024 11.5466 11.5466 11.6483 11.6483 12.0634 12.0634 12.1911 12.1911 k =-0.2892 0.5163 0.5918 ( 3635 PWs) bands (ev): -31.9537 -31.9537 -13.2217 -13.2217 -12.8562 -12.8562 -12.8312 -12.8312 -0.6283 -0.6283 0.8659 0.8659 3.6423 3.6423 3.8132 3.8132 3.8652 3.8652 4.0144 4.0144 4.1257 4.1257 4.2309 4.2309 4.3752 4.3752 4.5861 4.5861 4.6269 4.6269 4.7692 4.7692 4.8908 4.8908 8.0420 8.0420 8.2523 8.2523 8.6033 8.6033 11.5596 11.5596 11.6743 11.6743 12.0623 12.0623 12.1573 12.1573 k =-0.2892 0.5163 0.5918 ( 3635 PWs) bands (ev): -31.9537 -31.9537 -13.2217 -13.2217 -12.8562 -12.8562 -12.8312 -12.8312 -0.6283 -0.6283 0.8659 0.8659 3.6423 3.6423 3.8132 3.8132 3.8652 3.8652 4.0144 4.0144 4.1257 4.1257 4.2309 4.2309 4.3752 4.3752 4.5861 4.5861 4.6269 4.6269 4.7692 4.7692 4.8908 4.8908 8.0420 8.0420 8.2523 8.2523 8.6033 8.6033 11.5596 11.5596 11.6743 11.6743 12.0623 12.0623 12.1573 12.1573 k =-0.2823 0.5040 0.5777 ( 3641 PWs) bands (ev): -31.9537 -31.9537 -13.2219 -13.2219 -12.8565 -12.8565 -12.8312 -12.8312 -0.6327 -0.6327 0.8991 0.8991 3.6583 3.6583 3.8362 3.8362 3.8702 3.8702 4.0197 4.0197 4.1242 4.1242 4.2288 4.2288 4.3788 4.3788 4.5668 4.5668 4.6179 4.6179 4.7488 4.7488 4.8758 4.8758 7.9433 7.9433 8.1928 8.1928 8.6283 8.6283 11.5252 11.5252 11.6743 11.6743 12.1243 12.1243 12.1569 12.1569 k =-0.2755 0.4917 0.5636 ( 3635 PWs) bands (ev): -31.9537 -31.9537 -13.2220 -13.2220 -12.8567 -12.8567 -12.8312 -12.8312 -0.6392 -0.6392 0.9312 0.9312 3.6708 3.6708 3.8501 3.8501 3.8763 3.8763 4.0243 4.0243 4.1108 4.1108 4.2430 4.2430 4.3856 4.3856 4.5426 4.5426 4.6182 4.6182 4.7262 4.7262 4.8744 4.8744 7.8464 7.8464 8.1354 8.1354 8.6535 8.6535 11.4413 11.4413 11.7234 11.7234 12.1538 12.1538 12.1859 12.1859 k =-0.2686 0.4794 0.5495 ( 3643 PWs) bands (ev): -31.9537 -31.9537 -13.2221 -13.2221 -12.8569 -12.8569 -12.8312 -12.8312 -0.6478 -0.6478 0.9622 0.9622 3.6795 3.6795 3.8507 3.8507 3.8853 3.8853 4.0274 4.0274 4.0978 4.0978 4.2626 4.2626 4.3964 4.3964 4.5182 4.5182 4.6251 4.6251 4.7041 4.7041 4.8826 4.8826 7.7514 7.7514 8.0804 8.0804 8.6789 8.6789 11.3479 11.3479 11.7820 11.7820 12.1507 12.1507 12.2435 12.2435 k =-0.2617 0.4671 0.5354 ( 3639 PWs) bands (ev): -31.9536 -31.9536 -13.2222 -13.2222 -12.8570 -12.8570 -12.8312 -12.8312 -0.6585 -0.6585 0.9918 0.9918 3.6835 3.6835 3.8445 3.8445 3.8885 3.8885 4.0290 4.0290 4.0922 4.0922 4.2814 4.2814 4.4108 4.4108 4.4967 4.4967 4.6378 4.6378 4.6860 4.6860 4.8975 4.8975 7.6586 7.6586 8.0285 8.0285 8.7047 8.7047 11.2514 11.2514 11.8436 11.8436 12.1471 12.1471 12.2964 12.2964 k =-0.2548 0.4548 0.5213 ( 3651 PWs) bands (ev): -31.9536 -31.9536 -13.2223 -13.2223 -12.8571 -12.8571 -12.8313 -12.8313 -0.6712 -0.6712 1.0199 1.0199 3.6827 3.6827 3.8354 3.8354 3.8824 3.8824 4.0280 4.0280 4.0965 4.0965 4.2963 4.2963 4.4265 4.4265 4.4815 4.4815 4.6499 4.6499 4.6803 4.6803 4.9171 4.9171 7.5681 7.5681 7.9798 7.9798 8.7309 8.7309 11.1536 11.1536 11.9067 11.9067 12.1438 12.1438 12.3418 12.3418 k =-0.2479 0.4425 0.5072 ( 3645 PWs) bands (ev): -31.9536 -31.9536 -13.2222 -13.2222 -12.8571 -12.8571 -12.8312 -12.8312 -0.6861 -0.6861 1.0465 1.0465 3.6768 3.6768 3.8245 3.8245 3.8697 3.8697 4.0222 4.0222 4.1102 4.1102 4.3055 4.3055 4.4382 4.4382 4.4789 4.4789 4.6472 4.6472 4.7025 4.7025 4.9405 4.9405 7.4801 7.4801 7.9349 7.9349 8.7576 8.7576 11.0551 11.0551 11.9703 11.9703 12.1414 12.1414 12.3770 12.3770 k =-0.2410 0.4302 0.4931 ( 3633 PWs) bands (ev): -31.9536 -31.9536 -13.2222 -13.2222 -12.8570 -12.8570 -12.8312 -12.8312 -0.7030 -0.7030 1.0716 1.0716 3.6663 3.6663 3.8116 3.8116 3.8542 3.8542 4.0115 4.0115 4.1298 4.1298 4.3074 4.3074 4.4447 4.4447 4.4906 4.4906 4.6424 4.6424 4.7407 4.7407 4.9668 4.9668 7.3948 7.3948 7.8940 7.8940 8.7849 8.7849 10.9563 10.9563 12.0334 12.0334 12.1401 12.1401 12.3993 12.3993 k =-0.2341 0.4179 0.4790 ( 3635 PWs) bands (ev): -31.9536 -31.9536 -13.2221 -13.2221 -12.8568 -12.8568 -12.8312 -12.8312 -0.7218 -0.7218 1.0949 1.0949 3.6523 3.6523 3.7959 3.7959 3.8384 3.8384 3.9972 3.9972 4.1520 4.1520 4.3021 4.3021 4.4537 4.4537 4.5079 4.5079 4.6422 4.6422 4.7882 4.7882 4.9955 4.9955 7.3124 7.3124 7.8575 7.8575 8.8128 8.8128 10.8575 10.8575 12.0947 12.0947 12.1404 12.1404 12.4071 12.4071 k =-0.2273 0.4056 0.4650 ( 3637 PWs) bands (ev): -31.9537 -31.9537 -13.2220 -13.2220 -12.8567 -12.8567 -12.8312 -12.8312 -0.7426 -0.7426 1.1165 1.1165 3.6359 3.6359 3.7772 3.7772 3.8231 3.8231 3.9805 3.9805 4.1741 4.1741 4.2925 4.2925 4.4674 4.4674 4.5263 4.5263 4.6477 4.6477 4.8429 4.8429 5.0263 5.0263 7.2334 7.2334 7.8256 7.8256 8.8415 8.8415 10.7590 10.7590 12.1388 12.1388 12.1561 12.1561 12.4008 12.4008 k =-0.2204 0.3933 0.4509 ( 3633 PWs) bands (ev): -31.9537 -31.9537 -13.2218 -13.2218 -12.8564 -12.8564 -12.8311 -12.8311 -0.7650 -0.7650 1.1363 1.1363 3.6182 3.6182 3.7560 3.7560 3.8079 3.8079 3.9625 3.9625 4.1935 4.1935 4.2825 4.2825 4.4845 4.4845 4.5447 4.5447 4.6595 4.6595 4.9031 4.9031 5.0586 5.0586 7.1580 7.1580 7.7988 7.7988 8.8709 8.8709 10.6610 10.6610 12.1437 12.1437 12.2050 12.2050 12.3853 12.3853 k =-0.2135 0.3810 0.4368 ( 3633 PWs) bands (ev): -31.9537 -31.9537 -13.2217 -13.2217 -12.8561 -12.8561 -12.8311 -12.8311 -0.7891 -0.7891 1.1544 1.1544 3.6002 3.6002 3.7326 3.7326 3.7919 3.7919 3.9441 3.9441 4.2063 4.2063 4.2772 4.2772 4.5030 4.5030 4.5634 4.5634 4.6771 4.6771 4.9676 4.9676 5.0924 5.0924 7.0869 7.0869 7.7773 7.7773 8.9012 8.9012 10.5636 10.5636 12.1489 12.1489 12.2338 12.2338 12.3759 12.3759 k =-0.2066 0.3688 0.4227 ( 3633 PWs) bands (ev): -31.9537 -31.9537 -13.2215 -13.2215 -12.8558 -12.8558 -12.8311 -12.8311 -0.8147 -0.8147 1.1706 1.1706 3.5825 3.5825 3.7075 3.7075 3.7748 3.7748 3.9257 3.9257 4.2083 4.2083 4.2816 4.2816 4.5219 4.5219 4.5830 4.5830 4.6997 4.6997 5.0346 5.0346 5.1272 5.1272 7.0207 7.0207 7.7614 7.7614 8.9323 8.9323 10.4668 10.4668 12.1558 12.1558 12.2209 12.2209 12.3952 12.3952 k =-0.1997 0.3565 0.4086 ( 3629 PWs) bands (ev): -31.9538 -31.9538 -13.2212 -13.2212 -12.8553 -12.8553 -12.8310 -12.8310 -0.8416 -0.8416 1.1852 1.1852 3.5657 3.5657 3.6807 3.6807 3.7568 3.7568 3.9078 3.9078 4.2016 4.2016 4.2942 4.2942 4.5406 4.5406 4.6041 4.6041 4.7265 4.7265 5.1025 5.1025 5.1632 5.1632 6.9602 6.9602 7.7513 7.7513 8.9643 8.9643 10.3709 10.3709 12.1647 12.1647 12.1756 12.1756 12.4360 12.4360 k =-0.1928 0.3442 0.3945 ( 3629 PWs) bands (ev): -31.9538 -31.9538 -13.2210 -13.2210 -12.8549 -12.8549 -12.8310 -12.8310 -0.8697 -0.8697 1.1980 1.1980 3.5498 3.5498 3.6522 3.6522 3.7381 3.7381 3.8904 3.8904 4.1914 4.1914 4.3104 4.3104 4.5586 4.5586 4.6267 4.6267 4.7567 4.7567 5.1679 5.1679 5.2017 5.2017 6.9064 6.9064 7.7474 7.7474 8.9972 8.9972 10.2760 10.2760 12.1152 12.1152 12.1756 12.1756 12.4825 12.4825 k =-0.1859 0.3319 0.3804 ( 3623 PWs) bands (ev): -31.9538 -31.9538 -13.2207 -13.2207 -12.8544 -12.8544 -12.8309 -12.8309 -0.8987 -0.8987 1.2091 1.2091 3.5352 3.5352 3.6222 3.6222 3.7194 3.7194 3.8734 3.8734 4.1806 4.1806 4.3275 4.3275 4.5760 4.5760 4.6507 4.6507 4.7896 4.7896 5.2211 5.2211 5.2505 5.2505 6.8607 6.8607 7.7498 7.7498 9.0310 9.0310 10.1822 10.1822 12.0474 12.0474 12.1885 12.1885 12.5288 12.5288 k =-0.1791 0.3196 0.3663 ( 3623 PWs) bands (ev): -31.9539 -31.9539 -13.2204 -13.2204 -12.8539 -12.8539 -12.8308 -12.8308 -0.9285 -0.9285 1.2186 1.2186 3.5216 3.5216 3.5909 3.5909 3.7010 3.7010 3.8568 3.8568 4.1704 4.1704 4.3447 4.3447 4.5926 4.5926 4.6761 4.6761 4.8247 4.8247 5.2600 5.2600 5.3092 5.3092 6.8247 6.8247 7.7589 7.7589 9.0656 9.0656 10.0895 10.0895 11.9752 11.9752 12.2035 12.2035 12.5727 12.5727 k =-0.1722 0.3073 0.3522 ( 3627 PWs) bands (ev): -31.9539 -31.9539 -13.2201 -13.2201 -12.8534 -12.8534 -12.8307 -12.8307 -0.9589 -0.9589 1.2266 1.2266 3.5089 3.5089 3.5587 3.5587 3.6831 3.6831 3.8405 3.8405 4.1616 4.1616 4.3616 4.3616 4.6085 4.6085 4.7022 4.7022 4.8616 4.8616 5.2945 5.2945 5.3656 5.3656 6.8003 6.8003 7.7747 7.7747 9.1012 9.1012 9.9981 9.9981 11.9005 11.9005 12.2204 12.2204 12.6131 12.6131 k =-0.1653 0.2950 0.3381 ( 3623 PWs) bands (ev): -31.9540 -31.9540 -13.2197 -13.2197 -12.8528 -12.8528 -12.8306 -12.8306 -0.9897 -0.9897 1.2330 1.2330 3.4962 3.4962 3.5269 3.5269 3.6660 3.6660 3.8245 3.8245 4.1545 4.1545 4.3781 4.3781 4.6238 4.6238 4.7288 4.7288 4.8999 4.8999 5.3267 5.3267 5.4150 5.4150 6.7893 6.7893 7.7976 7.7976 9.1375 9.1375 9.9081 9.9081 11.8245 11.8245 12.2394 12.2394 12.6493 12.6493 k =-0.1584 0.2827 0.3241 ( 3631 PWs) bands (ev): -31.9540 -31.9540 -13.2194 -13.2194 -12.8523 -12.8523 -12.8305 -12.8305 -1.0207 -1.0207 1.2381 1.2381 3.4787 3.4787 3.5004 3.5004 3.6498 3.6498 3.8088 3.8088 4.1492 4.1492 4.3942 4.3942 4.6385 4.6385 4.7554 4.7554 4.9394 4.9394 5.3567 5.3567 5.4550 5.4550 6.7935 6.7935 7.8276 7.8276 9.1746 9.1746 9.8196 9.8196 11.7481 11.7481 12.2605 12.2605 12.6807 12.6807 k =-0.1515 0.2704 0.3100 ( 3631 PWs) bands (ev): -31.9541 -31.9541 -13.2190 -13.2190 -12.8517 -12.8517 -12.8303 -12.8303 -1.0518 -1.0518 1.2419 1.2419 3.4501 3.4501 3.4857 3.4857 3.6345 3.6345 3.7933 3.7933 4.1460 4.1460 4.4100 4.4100 4.6526 4.6526 4.7817 4.7817 4.9797 4.9797 5.3839 5.3839 5.4845 5.4845 6.8142 6.8142 7.8647 7.8647 9.2124 9.2124 9.7327 9.7327 11.6719 11.6719 12.2835 12.2835 12.7067 12.7067 k =-0.1446 0.2581 0.2959 ( 3639 PWs) bands (ev): -31.9541 -31.9541 -13.2187 -13.2187 -12.8511 -12.8511 -12.8301 -12.8301 -1.0828 -1.0828 1.2444 1.2444 3.4171 3.4171 3.4762 3.4762 3.6201 3.6201 3.7782 3.7782 4.1449 4.1449 4.4252 4.4252 4.6661 4.6661 4.8075 4.8075 5.0205 5.0205 5.4074 5.4074 5.5039 5.5039 6.8515 6.8515 7.9092 7.9092 9.2507 9.2507 9.6476 9.6476 11.5965 11.5965 12.3085 12.3085 12.7268 12.7268 k =-0.1377 0.2458 0.2818 ( 3641 PWs) bands (ev): -31.9542 -31.9542 -13.2183 -13.2183 -12.8506 -12.8506 -12.8299 -12.8299 -1.1134 -1.1134 1.2459 1.2459 3.3836 3.3836 3.4684 3.4684 3.6066 3.6066 3.7636 3.7636 4.1460 4.1460 4.4401 4.4401 4.6791 4.6791 4.8326 4.8326 5.0617 5.0617 5.4252 5.4252 5.5153 5.5153 6.9049 6.9049 7.9608 7.9608 9.2896 9.2896 9.5644 9.5644 11.5223 11.5223 12.3354 12.3354 12.7402 12.7402 k =-0.1308 0.2335 0.2677 ( 3645 PWs) bands (ev): -31.9542 -31.9542 -13.2179 -13.2179 -12.8501 -12.8501 -12.8297 -12.8297 -1.1436 -1.1436 1.2465 1.2465 3.3502 3.3502 3.4616 3.4616 3.5941 3.5941 3.7494 3.7494 4.1494 4.1494 4.4545 4.4545 4.6915 4.6915 4.8565 4.8565 5.1027 5.1027 5.4343 5.4343 5.5232 5.5232 6.9728 6.9728 8.0195 8.0195 9.3287 9.3287 9.4835 9.4835 11.4495 11.4495 12.3641 12.3641 12.7461 12.7461 k =-0.1240 0.2213 0.2536 ( 3639 PWs) bands (ev): -31.9543 -31.9543 -13.2175 -13.2175 -12.8495 -12.8495 -12.8294 -12.8294 -1.1731 -1.1731 1.2461 1.2461 3.3175 3.3175 3.4553 3.4553 3.5825 3.5825 3.7359 3.7359 4.1549 4.1549 4.4684 4.4684 4.7034 4.7034 4.8794 4.8794 5.1429 5.1429 5.4321 5.4321 5.5323 5.5323 7.0530 7.0530 8.0852 8.0852 9.3655 9.3655 9.4072 9.4072 11.3784 11.3784 12.3947 12.3947 12.7433 12.7433 k =-0.1171 0.2090 0.2395 ( 3643 PWs) bands (ev): -31.9543 -31.9543 -13.2172 -13.2172 -12.8491 -12.8491 -12.8290 -12.8290 -1.2019 -1.2019 1.2450 1.2450 3.2857 3.2857 3.4496 3.4496 3.5716 3.5716 3.7232 3.7232 4.1627 4.1627 4.4818 4.4818 4.7146 4.7146 4.9007 4.9007 5.1815 5.1815 5.4198 5.4198 5.5441 5.5441 7.1434 7.1434 8.1577 8.1577 9.3246 9.3246 9.4112 9.4112 11.3091 11.3091 12.4270 12.4270 12.7307 12.7307 k =-0.1102 0.1967 0.2254 ( 3645 PWs) bands (ev): -31.9544 -31.9544 -13.2168 -13.2168 -12.8486 -12.8486 -12.8287 -12.8287 -1.2298 -1.2298 1.2432 1.2432 3.2549 3.2549 3.4443 3.4443 3.5614 3.5614 3.7112 3.7112 4.1726 4.1726 4.4946 4.4946 4.7253 4.7253 4.9204 4.9204 5.2163 5.2163 5.4023 5.4023 5.5574 5.5574 7.2419 7.2419 8.2366 8.2366 9.2511 9.2511 9.4501 9.4501 11.2417 11.2417 12.4609 12.4609 12.7065 12.7065 k =-0.1033 0.1844 0.2113 ( 3649 PWs) bands (ev): -31.9545 -31.9545 -13.2165 -13.2165 -12.8482 -12.8482 -12.8283 -12.8283 -1.2566 -1.2566 1.2409 1.2409 3.2253 3.2253 3.4394 3.4394 3.5519 3.5519 3.7002 3.7002 4.1846 4.1846 4.5068 4.5068 4.7354 4.7354 4.9379 4.9379 5.2428 5.2428 5.3871 5.3871 5.5707 5.5707 7.3465 7.3465 8.3217 8.3217 9.1796 9.1796 9.4897 9.4897 11.1761 11.1761 12.4962 12.4962 12.6695 12.6695 k =-0.0964 0.1721 0.1973 ( 3637 PWs) bands (ev): -31.9545 -31.9545 -13.2161 -13.2161 -12.8478 -12.8478 -12.8279 -12.8279 -1.2822 -1.2822 1.2383 1.2383 3.1970 3.1970 3.4348 3.4348 3.5428 3.5428 3.6903 3.6903 4.1987 4.1987 4.5185 4.5185 4.7450 4.7450 4.9530 4.9530 5.2523 5.2523 5.3852 5.3852 5.5834 5.5834 7.4554 7.4554 8.4126 8.4126 9.1108 9.1108 9.5290 9.5290 11.1124 11.1124 12.5322 12.5322 12.6190 12.6190 k =-0.0895 0.1598 0.1832 ( 3629 PWs) bands (ev): -31.9545 -31.9545 -13.2157 -13.2157 -12.8474 -12.8474 -12.8275 -12.8275 -1.3065 -1.3065 1.2352 1.2352 3.1703 3.1703 3.4306 3.4306 3.5341 3.5341 3.6815 3.6815 4.2148 4.2148 4.5295 4.5295 4.7539 4.7539 4.9649 4.9649 5.2415 5.2415 5.4016 5.4016 5.5950 5.5950 7.5671 7.5671 8.5090 8.5090 9.0451 9.0451 9.5677 9.5677 11.0504 11.0504 12.5445 12.5445 12.5793 12.5793 k =-0.0826 0.1475 0.1691 ( 3625 PWs) bands (ev): -31.9546 -31.9546 -13.2154 -13.2154 -12.8471 -12.8471 -12.8270 -12.8270 -1.3295 -1.3295 1.2320 1.2320 3.1451 3.1451 3.4268 3.4268 3.5257 3.5257 3.6737 3.6737 4.2328 4.2328 4.5399 4.5399 4.7622 4.7622 4.9725 4.9725 5.2192 5.2192 5.4291 5.4291 5.6055 5.6055 7.6801 7.6801 8.6102 8.6102 8.9827 8.9827 9.6055 9.6055 10.9898 10.9898 12.4704 12.4704 12.6137 12.6137 k =-0.0758 0.1352 0.1550 ( 3621 PWs) bands (ev): -31.9546 -31.9546 -13.2151 -13.2151 -12.8469 -12.8469 -12.8266 -12.8266 -1.3509 -1.3509 1.2286 1.2286 3.1217 3.1217 3.4234 3.4234 3.5176 3.5176 3.6670 3.6670 4.2525 4.2525 4.5496 4.5496 4.7699 4.7699 4.9744 4.9744 5.1947 5.1947 5.4606 5.4606 5.6149 5.6149 7.7929 7.7929 8.7157 8.7157 8.9242 8.9242 9.6423 9.6423 10.9301 10.9301 12.3806 12.3806 12.6537 12.6537 k =-0.0689 0.1229 0.1409 ( 3631 PWs) bands (ev): -31.9547 -31.9547 -13.2149 -13.2149 -12.8467 -12.8467 -12.8262 -12.8262 -1.3708 -1.3708 1.2252 1.2252 3.0999 3.0999 3.4203 3.4203 3.5097 3.5097 3.6614 3.6614 4.2739 4.2739 4.5587 4.5587 4.7769 4.7769 4.9686 4.9686 5.1734 5.1734 5.4927 5.4927 5.6232 5.6232 7.9041 7.9041 8.8217 8.8217 8.8731 8.8731 9.6775 9.6775 10.8710 10.8710 12.2823 12.2823 12.6946 12.6946 k =-0.0620 0.1106 0.1268 ( 3629 PWs) bands (ev): -31.9547 -31.9547 -13.2146 -13.2146 -12.8465 -12.8465 -12.8257 -12.8257 -1.3890 -1.3890 1.2219 1.2219 3.0801 3.0801 3.4178 3.4178 3.5020 3.5020 3.6567 3.6567 4.2968 4.2968 4.5672 4.5672 4.7833 4.7833 4.9539 4.9539 5.1583 5.1583 5.5238 5.5238 5.6305 5.6305 8.0122 8.0122 8.8150 8.8150 8.9422 8.9422 9.7110 9.7110 10.8117 10.8117 12.1793 12.1793 12.7360 12.7360 k =-0.0551 0.0983 0.1127 ( 3629 PWs) bands (ev): -31.9548 -31.9548 -13.2144 -13.2144 -12.8463 -12.8463 -12.8253 -12.8253 -1.4055 -1.4055 1.2187 1.2187 3.0621 3.0621 3.4158 3.4158 3.4946 3.4946 3.6529 3.6529 4.3210 4.3210 4.5750 4.5750 4.7891 4.7891 4.9309 4.9309 5.1496 5.1496 5.5531 5.5531 5.6370 5.6370 8.1156 8.1156 8.7695 8.7695 9.0575 9.0575 9.7424 9.7424 10.7514 10.7514 12.0751 12.0751 12.7771 12.7771 k =-0.0482 0.0860 0.0986 ( 3625 PWs) bands (ev): -31.9548 -31.9548 -13.2141 -13.2141 -12.8462 -12.8462 -12.8250 -12.8250 -1.4202 -1.4202 1.2158 1.2158 3.0462 3.0462 3.4142 3.4142 3.4876 3.4876 3.6500 3.6500 4.3464 4.3464 4.5823 4.5823 4.7941 4.7941 4.9016 4.9016 5.1461 5.1461 5.5798 5.5798 5.6428 5.6428 8.2127 8.2127 8.7280 8.7280 9.1755 9.1755 9.7713 9.7713 10.6890 10.6890 11.9733 11.9733 12.8169 12.8169 k =-0.0413 0.0738 0.0845 ( 3625 PWs) bands (ev): -31.9548 -31.9548 -13.2140 -13.2140 -12.8460 -12.8460 -12.8246 -12.8246 -1.4330 -1.4330 1.2131 1.2131 3.0322 3.0322 3.4130 3.4130 3.4811 3.4811 3.6476 3.6476 4.3724 4.3724 4.5893 4.5893 4.7985 4.7985 4.8685 4.8685 5.1458 5.1458 5.6034 5.6034 5.6482 5.6482 8.3016 8.3016 8.6915 8.6915 9.2947 9.2947 9.7975 9.7975 10.6234 10.6234 11.8773 11.8773 12.8106 12.8106 k =-0.0344 0.0615 0.0704 ( 3625 PWs) bands (ev): -31.9549 -31.9549 -13.2138 -13.2138 -12.8460 -12.8460 -12.8243 -12.8243 -1.4440 -1.4440 1.2107 1.2107 3.0204 3.0204 3.4123 3.4123 3.4752 3.4752 3.6459 3.6459 4.3986 4.3986 4.5960 4.5960 4.8022 4.8022 4.8337 4.8337 5.1472 5.1472 5.6228 5.6228 5.6538 5.6538 8.3805 8.3805 8.6606 8.6606 9.4139 9.4139 9.8207 9.8207 10.5538 10.5538 11.7902 11.7902 12.7725 12.7725 k =-0.0275 0.0492 0.0564 ( 3629 PWs) bands (ev): -31.9549 -31.9549 -13.2137 -13.2137 -12.8459 -12.8459 -12.8241 -12.8241 -1.4530 -1.4530 1.2086 1.2086 3.0106 3.0106 3.4120 3.4120 3.4700 3.4700 3.6445 3.6445 4.4242 4.4242 4.6030 4.6030 4.7974 4.7974 4.8063 4.8063 5.1492 5.1492 5.6366 5.6366 5.6607 5.6607 8.4470 8.4470 8.6361 8.6361 9.5309 9.5309 9.8409 9.8409 10.4797 10.4797 11.7150 11.7150 12.7407 12.7407 k =-0.0207 0.0369 0.0423 ( 3629 PWs) bands (ev): -31.9549 -31.9549 -13.2136 -13.2136 -12.8458 -12.8458 -12.8239 -12.8239 -1.4600 -1.4600 1.2070 1.2070 3.0030 3.0030 3.4119 3.4119 3.4657 3.4657 3.6436 3.6436 4.4478 4.4478 4.6107 4.6107 4.7642 4.7642 4.8080 4.8080 5.1512 5.1512 5.6446 5.6446 5.6692 5.6692 8.4984 8.4984 8.6193 8.6193 9.6426 9.6426 9.8584 9.8584 10.4017 10.4017 11.6540 11.6540 12.7156 12.7156 k =-0.0138 0.0246 0.0282 ( 3635 PWs) bands (ev): -31.9549 -31.9549 -13.2135 -13.2135 -12.8458 -12.8458 -12.8238 -12.8238 -1.4651 -1.4651 1.2058 1.2058 2.9975 2.9975 3.4119 3.4119 3.4625 3.4625 3.6429 3.6429 4.4676 4.4676 4.6197 4.6197 4.7334 4.7334 4.8097 4.8097 5.1528 5.1528 5.6486 5.6486 5.6771 5.6771 8.5312 8.5312 8.6122 8.6122 9.7415 9.7415 9.8754 9.8754 10.3235 10.3235 11.6093 11.6093 12.6975 12.6975 k =-0.0069 0.0123 0.0141 ( 3647 PWs) bands (ev): -31.9549 -31.9549 -13.2135 -13.2135 -12.8458 -12.8458 -12.8237 -12.8237 -1.4681 -1.4681 1.2051 1.2051 2.9942 2.9942 3.4120 3.4120 3.4604 3.4604 3.6425 3.6425 4.4810 4.4810 4.6294 4.6294 4.7089 4.7089 4.8107 4.8107 5.1539 5.1539 5.6505 5.6505 5.6823 5.6823 8.5452 8.5452 8.6141 8.6141 9.8093 9.8093 9.8983 9.8983 10.2558 10.2558 11.5820 11.5820 12.6865 12.6865 k = 0.0000 0.0000 0.0000 ( 3639 PWs) bands (ev): -31.9549 -31.9549 -13.2135 -13.2135 -12.8458 -12.8458 -12.8237 -12.8237 -1.4691 -1.4691 1.2048 1.2048 2.9931 2.9931 3.4121 3.4121 3.4597 3.4597 3.6424 3.6424 4.4858 4.4858 4.6347 4.6347 4.6984 4.6984 4.8110 4.8110 5.1543 5.1543 5.6510 5.6510 5.6841 5.6841 8.5482 8.5482 8.6165 8.6165 9.8297 9.8297 9.9160 9.9160 10.2255 10.2255 11.5728 11.5728 12.6828 12.8149 k = 0.0000 0.0000 0.0000 ( 3639 PWs) bands (ev): -31.9549 -31.9549 -13.2135 -13.2135 -12.8458 -12.8458 -12.8237 -12.8237 -1.4691 -1.4691 1.2048 1.2048 2.9931 2.9931 3.4121 3.4121 3.4597 3.4597 3.6424 3.6424 4.4858 4.4858 4.6347 4.6347 4.6984 4.6984 4.8110 4.8110 5.1543 5.1543 5.6510 5.6510 5.6841 5.6841 8.5482 8.5482 8.6165 8.6165 9.8297 9.8297 9.9160 9.9160 10.2255 10.2255 11.5728 11.5728 12.6828 12.8149 k = 0.0172 0.0097-0.0000 ( 3647 PWs) bands (ev): -31.9549 -31.9549 -13.2135 -13.2135 -12.8458 -12.8458 -12.8237 -12.8237 -1.4680 -1.4680 1.2020 1.2020 2.9935 2.9935 3.4120 3.4120 3.4598 3.4598 3.6426 3.6426 4.4821 4.4821 4.6322 4.6322 4.6982 4.6982 4.8107 4.8107 5.1542 5.1542 5.6554 5.6554 5.6903 5.6903 8.5443 8.5443 8.6117 8.6117 9.8368 9.8368 9.9223 9.9223 10.2258 10.2258 11.5712 11.5712 12.6826 12.6826 k = 0.0345 0.0193-0.0000 ( 3647 PWs) bands (ev): -31.9549 -31.9549 -13.2135 -13.2135 -12.8458 -12.8458 -12.8237 -12.8237 -1.4644 -1.4644 1.1934 1.1934 2.9946 2.9946 3.4121 3.4121 3.4602 3.4602 3.6431 3.6431 4.4709 4.4709 4.6258 4.6258 4.6979 4.6979 4.8098 4.8098 5.1542 5.1542 5.6616 5.6616 5.7148 5.7148 8.5327 8.5327 8.5976 8.5976 9.8580 9.8580 9.9410 9.9410 10.2266 10.2266 11.5664 11.5664 12.6821 12.6821 k = 0.0517 0.0290-0.0000 ( 3647 PWs) bands (ev): -31.9549 -31.9549 -13.2135 -13.2135 -12.8459 -12.8459 -12.8237 -12.8237 -1.4585 -1.4585 1.1792 1.1792 2.9963 2.9963 3.4121 3.4121 3.4608 3.4608 3.6439 3.6439 4.4517 4.4517 4.6175 4.6175 4.6974 4.6974 4.8085 4.8085 5.1541 5.1541 5.6644 5.6644 5.7611 5.7611 8.5140 8.5140 8.5752 8.5752 9.8922 9.8922 9.9712 9.9712 10.2281 10.2281 11.5586 11.5586 12.6813 12.6813 k = 0.0690 0.0386-0.0000 ( 3635 PWs) bands (ev): -31.9549 -31.9549 -13.2135 -13.2135 -12.8459 -12.8459 -12.8236 -12.8236 -1.4503 -1.4503 1.1596 1.1596 2.9986 2.9986 3.4122 3.4122 3.4618 3.4618 3.6452 3.6452 4.4251 4.4251 4.6093 4.6093 4.6967 4.6967 4.8066 4.8066 5.1540 5.1540 5.6656 5.6656 5.8249 5.8249 8.4894 8.4894 8.5459 8.5459 9.9380 9.9380 10.0118 10.0118 10.2304 10.2304 11.5481 11.5481 12.6801 12.6801 k = 0.0862 0.0483-0.0000 ( 3635 PWs) bands (ev): -31.9549 -31.9549 -13.2135 -13.2135 -12.8459 -12.8459 -12.8236 -12.8236 -1.4398 -1.4398 1.1348 1.1348 3.0014 3.0014 3.4123 3.4123 3.4629 3.4629 3.6467 3.6467 4.3921 4.3921 4.6023 4.6023 4.6958 4.6958 4.8042 4.8042 5.1538 5.1538 5.6662 5.6662 5.9029 5.9029 8.4599 8.4599 8.5112 8.5112 9.9937 9.9937 10.0612 10.0612 10.2339 10.2339 11.5352 11.5352 12.6786 12.6786 k = 0.1034 0.0580-0.0000 ( 3623 PWs) bands (ev): -31.9549 -31.9549 -13.2135 -13.2135 -12.8459 -12.8459 -12.8236 -12.8236 -1.4269 -1.4269 1.1052 1.1052 3.0046 3.0046 3.4124 3.4124 3.4642 3.4642 3.6485 3.6485 4.3547 4.3547 4.5968 4.5968 4.6948 4.6948 4.8013 4.8013 5.1537 5.1537 5.6664 5.6664 5.9926 5.9926 8.4267 8.4267 8.4726 8.4726 10.0579 10.0579 10.1168 10.1168 10.2398 10.2398 11.5204 11.5204 12.6769 12.6769 k = 0.1207 0.0676-0.0000 ( 3623 PWs) bands (ev): -31.9549 -31.9549 -13.2135 -13.2135 -12.8460 -12.8460 -12.8236 -12.8236 -1.4119 -1.4119 1.0709 1.0709 3.0080 3.0080 3.4126 3.4126 3.4658 3.4658 3.6507 3.6507 4.3146 4.3146 4.5923 4.5923 4.6935 4.6935 4.7980 4.7980 5.1535 5.1535 5.6666 5.6666 6.0920 6.0920 8.3907 8.3907 8.4313 8.4313 10.1292 10.1292 10.1723 10.1723 10.2533 10.2533 11.5039 11.5039 12.6748 12.6748 k = 0.1379 0.0773-0.0000 ( 3623 PWs) bands (ev): -31.9549 -31.9549 -13.2135 -13.2135 -12.8460 -12.8460 -12.8236 -12.8236 -1.3946 -1.3946 1.0325 1.0325 3.0115 3.0115 3.4127 3.4127 3.4675 3.4675 3.6531 3.6531 4.2735 4.2735 4.5886 4.5886 4.6921 4.6921 4.7943 4.7943 5.1533 5.1533 5.6667 5.6667 6.1998 6.1998 8.3530 8.3530 8.3885 8.3885 10.2064 10.2064 10.2093 10.2093 10.2918 10.2918 11.4862 11.4862 12.6725 12.6725 k = 0.1552 0.0869-0.0000 ( 3626 PWs) bands (ev): -31.9549 -31.9549 -13.2136 -13.2136 -12.8461 -12.8461 -12.8236 -12.8236 -1.3752 -1.3752 0.9903 0.9903 3.0148 3.0148 3.4128 3.4128 3.4694 3.4694 3.6559 3.6559 4.2324 4.2324 4.5855 4.5855 4.6905 4.6905 4.7902 4.7902 5.1531 5.1531 5.6667 5.6667 6.3147 6.3147 8.3144 8.3144 8.3449 8.3449 10.2236 10.2236 10.2886 10.2886 10.3585 10.3585 11.4677 11.4677 12.6700 12.6700 k = 0.1724 0.0966-0.0000 ( 3626 PWs) bands (ev): -31.9549 -31.9549 -13.2136 -13.2136 -12.8462 -12.8462 -12.8236 -12.8236 -1.3536 -1.3536 0.9447 0.9447 3.0181 3.0181 3.4130 3.4130 3.4714 3.4714 3.6589 3.6589 4.1921 4.1921 4.5827 4.5827 4.6887 4.6887 4.7859 4.7859 5.1528 5.1528 5.6667 5.6667 6.4360 6.4360 8.2756 8.2756 8.3013 8.3013 10.2304 10.2304 10.3747 10.3747 10.4371 10.4371 11.4487 11.4487 12.6672 12.6672 k = 0.1897 0.1063-0.0000 ( 3622 PWs) bands (ev): -31.9549 -31.9549 -13.2136 -13.2136 -12.8462 -12.8462 -12.8236 -12.8236 -1.3301 -1.3301 0.8962 0.8962 3.0211 3.0211 3.4132 3.4132 3.4736 3.4736 3.6622 3.6622 4.1532 4.1532 4.5801 4.5801 4.6869 4.6869 4.7813 4.7813 5.1526 5.1526 5.6667 5.6667 6.5630 6.5630 8.2370 8.2370 8.2583 8.2583 10.2352 10.2352 10.4641 10.4641 10.5216 10.5216 11.4295 11.4295 12.6644 12.6644 k = 0.2069 0.1159-0.0000 ( 3622 PWs) bands (ev): -31.9549 -31.9549 -13.2137 -13.2137 -12.8463 -12.8463 -12.8236 -12.8236 -1.3047 -1.3047 0.8452 0.8452 3.0237 3.0237 3.4134 3.4134 3.4759 3.4759 3.6657 3.6657 4.1162 4.1162 4.5777 4.5777 4.6849 4.6849 4.7765 4.7765 5.1523 5.1523 5.6667 5.6667 6.6950 6.6950 8.1991 8.1991 8.2162 8.2162 10.2391 10.2391 10.5560 10.5560 10.6099 10.6099 11.4104 11.4104 12.6614 12.6614 k = 0.2241 0.1256-0.0000 ( 3634 PWs) bands (ev): -31.9549 -31.9549 -13.2138 -13.2138 -12.8464 -12.8464 -12.8236 -12.8236 -1.2774 -1.2774 0.7920 0.7920 3.0259 3.0259 3.4135 3.4135 3.4783 3.4783 3.6694 3.6694 4.0812 4.0812 4.5753 4.5753 4.6828 4.6828 4.7716 4.7716 5.1519 5.1519 5.6666 5.6666 6.8316 6.8316 8.1623 8.1623 8.1756 8.1756 10.2427 10.2427 10.6498 10.6498 10.7009 10.7009 11.3915 11.3915 12.6583 12.6583 k = 0.2414 0.1352-0.0000 ( 3634 PWs) bands (ev): -31.9549 -31.9549 -13.2138 -13.2138 -12.8465 -12.8465 -12.8236 -12.8236 -1.2484 -1.2484 0.7372 0.7372 3.0277 3.0277 3.4137 3.4137 3.4807 3.4807 3.6734 3.6734 4.0484 4.0484 4.5730 4.5730 4.6806 4.6806 4.7666 4.7666 5.1516 5.1516 5.6666 5.6666 6.9722 6.9722 8.1269 8.1269 8.1366 8.1366 10.2461 10.2461 10.7449 10.7449 10.7938 10.7938 11.3731 11.3731 12.6552 12.6552 k = 0.2586 0.1449-0.0000 ( 3642 PWs) bands (ev): -31.9549 -31.9549 -13.2139 -13.2139 -12.8466 -12.8466 -12.8236 -12.8236 -1.2179 -1.2179 0.6812 0.6812 3.0290 3.0290 3.4140 3.4140 3.4831 3.4831 3.6775 3.6775 4.0179 4.0179 4.5708 4.5708 4.6785 4.6785 4.7615 4.7615 5.1513 5.1513 5.6665 5.6665 7.1166 7.1166 8.0930 8.0930 8.0995 8.0995 10.2493 10.2493 10.8405 10.8405 10.8878 10.8878 11.3552 11.3552 12.6536 12.6536 k = 0.2759 0.1546-0.0000 ( 3646 PWs) bands (ev): -31.9549 -31.9549 -13.2139 -13.2139 -12.8467 -12.8467 -12.8236 -12.8236 -1.1860 -1.1860 0.6245 0.6245 3.0297 3.0297 3.4142 3.4142 3.4855 3.4855 3.6818 3.6818 3.9897 3.9897 4.5687 4.5687 4.6763 4.6763 4.7566 4.7566 5.1509 5.1509 5.6665 5.6665 7.2641 7.2641 8.0610 8.0610 8.0645 8.0645 10.2523 10.2523 10.9361 10.9361 10.9823 10.9823 11.3380 11.3380 12.5147 12.5147 k = 0.2931 0.1642-0.0000 ( 3638 PWs) bands (ev): -31.9549 -31.9549 -13.2139 -13.2139 -12.8467 -12.8467 -12.8236 -12.8236 -1.1530 -1.1530 0.5674 0.5674 3.0301 3.0301 3.4144 3.4144 3.4880 3.4880 3.6863 3.6863 3.9638 3.9638 4.5665 4.5665 4.6741 4.6741 4.7519 4.7519 5.1506 5.1506 5.6664 5.6664 7.4144 7.4144 8.0305 8.0305 8.0321 8.0321 10.2551 10.2551 11.0309 11.0309 11.0764 11.0764 11.3214 11.3214 12.3563 12.3563 k = 0.3103 0.1739-0.0000 ( 3642 PWs) bands (ev): -31.9549 -31.9549 -13.2140 -13.2140 -12.8468 -12.8468 -12.8236 -12.8236 -1.1190 -1.1190 0.5105 0.5105 3.0300 3.0300 3.4146 3.4146 3.4904 3.4904 3.6910 3.6910 3.9400 3.9400 4.5645 4.5645 4.6720 4.6720 4.7471 4.7471 5.1503 5.1503 5.6663 5.6663 7.5669 7.5669 8.0006 8.0006 8.0036 8.0036 10.2578 10.2578 11.1239 11.1239 11.1694 11.1694 11.3053 11.3053 12.1855 12.1855 k = 0.3276 0.1835-0.0000 ( 3666 PWs) bands (ev): -31.9549 -31.9549 -13.2141 -13.2141 -12.8470 -12.8470 -12.8236 -12.8236 -1.0844 -1.0844 0.4544 0.4544 3.0296 3.0296 3.4147 3.4147 3.4925 3.4925 3.6956 3.6956 3.9185 3.9185 4.5624 4.5624 4.6699 4.6699 4.7424 4.7424 5.1499 5.1499 5.6663 5.6663 7.7210 7.7210 7.9726 7.9726 7.9778 7.9778 10.2603 10.2603 11.2138 11.2138 11.2604 11.2604 11.2899 11.2899 12.0084 12.0084 k = 0.3448 0.1932-0.0000 ( 3658 PWs) bands (ev): -31.9549 -31.9549 -13.2141 -13.2141 -12.8470 -12.8470 -12.8236 -12.8236 -1.0496 -1.0496 0.3995 0.3995 3.0288 3.0288 3.4149 3.4149 3.4948 3.4948 3.7005 3.7005 3.8989 3.8989 4.5606 4.5606 4.6680 4.6680 4.7382 4.7382 5.1496 5.1496 5.6663 5.6663 7.8758 7.8758 7.9474 7.9474 7.9543 7.9543 10.2626 10.2626 11.2703 11.2703 11.3032 11.3032 11.3484 11.3484 11.8305 11.8305 k = 0.3621 0.2028-0.0000 ( 3658 PWs) bands (ev): -31.9549 -31.9549 -13.2141 -13.2141 -12.8471 -12.8471 -12.8236 -12.8236 -1.0150 -1.0150 0.3465 0.3465 3.0279 3.0279 3.4150 3.4150 3.4969 3.4969 3.7054 3.7054 3.8813 3.8813 4.5587 4.5587 4.6661 4.6661 4.7343 4.7343 5.1493 5.1493 5.6662 5.6662 7.9236 7.9236 7.9332 7.9332 8.0313 8.0313 10.2646 10.2646 11.2528 11.2528 11.3804 11.3804 11.4323 11.4323 11.6594 11.6594 k = 0.3793 0.2125-0.0000 ( 3650 PWs) bands (ev): -31.9549 -31.9549 -13.2141 -13.2141 -12.8471 -12.8471 -12.8236 -12.8236 -0.9812 -0.9812 0.2961 0.2961 3.0268 3.0268 3.4152 3.4152 3.4987 3.4987 3.7103 3.7103 3.8657 3.8657 4.5572 4.5572 4.6646 4.6646 4.7307 4.7307 5.1490 5.1490 5.6662 5.6662 7.9034 7.9034 7.9145 7.9145 8.1845 8.1845 10.2665 10.2665 11.2241 11.2241 11.4257 11.4257 11.5109 11.5109 11.5298 11.5298 k = 0.3966 0.2222-0.0000 ( 3658 PWs) bands (ev): -31.9549 -31.9549 -13.2142 -13.2142 -12.8472 -12.8472 -12.8236 -12.8236 -0.9489 -0.9489 0.2492 0.2492 3.0256 3.0256 3.4154 3.4154 3.5004 3.5004 3.7151 3.7151 3.8517 3.8517 4.5557 4.5557 4.6631 4.6631 4.7274 4.7274 5.1488 5.1488 5.6662 5.6662 7.8857 7.8857 7.8983 7.8983 8.3345 8.3345 10.2681 10.2681 11.1623 11.1623 11.3520 11.3520 11.5524 11.5524 11.5829 11.5829 k = 0.4138 0.2318-0.0000 ( 3650 PWs) bands (ev): -31.9549 -31.9549 -13.2142 -13.2142 -12.8472 -12.8472 -12.8236 -12.8236 -0.9188 -0.9188 0.2065 0.2065 3.0245 3.0245 3.4155 3.4155 3.5019 3.5019 3.7199 3.7199 3.8396 3.8396 4.5545 4.5545 4.6619 4.6619 4.7246 4.7246 5.1486 5.1486 5.6661 5.6661 7.8706 7.8706 7.8845 7.8845 8.4785 8.4785 10.2695 10.2695 11.0472 11.0472 11.2991 11.2991 11.6099 11.6099 11.6470 11.6470 k = 0.4310 0.2415-0.0000 ( 3662 PWs) bands (ev): -31.9549 -31.9549 -13.2142 -13.2142 -12.8473 -12.8473 -12.8236 -12.8236 -0.8920 -0.8920 0.1693 0.1693 3.0234 3.0234 3.4156 3.4156 3.5030 3.5030 3.7242 3.7242 3.8293 3.8293 4.5534 4.5534 4.6608 4.6608 4.7221 4.7221 5.1484 5.1484 5.6661 5.6661 7.8582 7.8582 7.8732 7.8732 8.6126 8.6126 10.2707 10.2707 10.9126 10.9126 11.2765 11.2765 11.6620 11.6620 11.7018 11.7018 k = 0.4483 0.2511-0.0000 ( 3662 PWs) bands (ev): -31.9549 -31.9549 -13.2142 -13.2142 -12.8473 -12.8473 -12.8236 -12.8236 -0.8695 -0.8695 0.1387 0.1387 3.0225 3.0225 3.4157 3.4157 3.5039 3.5039 3.7282 3.7282 3.8207 3.8207 4.5526 4.5526 4.6600 4.6600 4.7202 4.7202 5.1483 5.1483 5.6661 5.6661 7.8486 7.8486 7.8644 7.8644 8.7313 8.7313 10.2716 10.2716 10.7867 10.7867 11.2647 11.2647 11.7046 11.7046 11.7460 11.7460 k = 0.4655 0.2608-0.0000 ( 3662 PWs) bands (ev): -31.9549 -31.9549 -13.2142 -13.2142 -12.8473 -12.8473 -12.8236 -12.8236 -0.8524 -0.8524 0.1157 0.1157 3.0218 3.0218 3.4158 3.4158 3.5046 3.5046 3.7314 3.7314 3.8143 3.8143 4.5520 4.5520 4.6594 4.6594 4.7188 4.7188 5.1482 5.1482 5.6661 5.6661 7.8417 7.8417 7.8581 7.8581 8.8268 8.8268 10.2722 10.2722 10.6841 10.6841 11.2580 11.2580 11.7361 11.7361 11.7784 11.7784 k = 0.4828 0.2705-0.0000 ( 3670 PWs) bands (ev): -31.9549 -31.9549 -13.2143 -13.2143 -12.8474 -12.8474 -12.8236 -12.8236 -0.8417 -0.8417 0.1015 0.1015 3.0214 3.0214 3.4157 3.4157 3.5051 3.5051 3.7336 3.7336 3.8102 3.8102 4.5516 4.5516 4.6591 4.6591 4.7180 4.7180 5.1482 5.1482 5.6661 5.6661 7.8376 7.8376 7.8543 7.8543 8.8898 8.8898 10.2726 10.2726 10.6163 10.6163 11.2543 11.2543 11.7554 11.7554 11.7983 11.7983 k = 0.5000 0.2801-0.0000 ( 3670 PWs) bands (ev): -31.9549 -31.9549 -13.2143 -13.2143 -12.8474 -12.8474 -12.8236 -12.8236 -0.8381 -0.8381 0.0966 0.0966 3.0213 3.0213 3.4157 3.4157 3.5052 3.5052 3.7343 3.7343 3.8089 3.8089 4.5514 4.5514 4.6589 4.6589 4.7177 4.7177 5.1481 5.1481 5.6661 5.6661 7.8362 7.8362 7.8530 7.8530 8.9120 8.9120 10.2727 10.2727 10.5924 10.5924 11.2532 11.2532 11.7619 11.7619 11.8049 11.8049 k = 0.5000 0.2801-0.0000 ( 3670 PWs) bands (ev): -31.9549 -31.9549 -13.2143 -13.2143 -12.8474 -12.8474 -12.8236 -12.8236 -0.8381 -0.8381 0.0966 0.0966 3.0213 3.0213 3.4157 3.4157 3.5052 3.5052 3.7343 3.7343 3.8089 3.8089 4.5514 4.5514 4.6589 4.6589 4.7177 4.7177 5.1481 5.1481 5.6661 5.6661 7.8362 7.8362 7.8530 7.8530 8.9120 8.9120 10.2727 10.2727 10.5924 10.5924 11.2532 11.2532 11.7619 11.7619 11.8049 11.8049 k = 0.4932 0.2923 0.0139 ( 3662 PWs) bands (ev): -31.9549 -31.9549 -13.2143 -13.2143 -12.8474 -12.8474 -12.8236 -12.8236 -0.8375 -0.8375 0.0977 0.0977 3.0222 3.0222 3.4162 3.4162 3.5056 3.5056 3.7344 3.7344 3.8096 3.8096 4.5512 4.5512 4.6583 4.6583 4.7177 4.7177 5.1475 5.1475 5.6639 5.6639 7.8282 7.8282 7.8505 7.8505 8.9135 8.9135 10.2796 10.2796 10.5885 10.5885 11.2603 11.2603 11.7614 11.7614 11.8045 11.8045 k = 0.4864 0.3044 0.0278 ( 3662 PWs) bands (ev): -31.9549 -31.9549 -13.2143 -13.2143 -12.8474 -12.8474 -12.8237 -12.8237 -0.8360 -0.8360 0.1009 0.1009 3.0249 3.0249 3.4173 3.4173 3.5069 3.5069 3.7345 3.7345 3.8118 3.8118 4.5504 4.5504 4.6565 4.6565 4.7174 4.7174 5.1456 5.1456 5.6574 5.6574 7.7945 7.7945 7.8536 7.8536 8.9176 8.9176 10.2997 10.2997 10.5767 10.5767 11.2817 11.2817 11.7596 11.7596 11.8036 11.8036 k = 0.4796 0.3165 0.0417 ( 3666 PWs) bands (ev): -31.9549 -31.9549 -13.2144 -13.2144 -12.8474 -12.8474 -12.8238 -12.8238 -0.8334 -0.8334 0.1062 0.1062 3.0294 3.0294 3.4190 3.4190 3.5090 3.5090 3.7348 3.7348 3.8153 3.8153 4.5490 4.5490 4.6536 4.6536 4.7170 4.7170 5.1423 5.1423 5.6468 5.6468 7.7372 7.7372 7.8623 7.8623 8.9237 8.9237 10.3307 10.3307 10.5569 10.5569 11.3175 11.3175 11.7559 11.7559 11.8035 11.8035 k = 0.4728 0.3287 0.0556 ( 3670 PWs) bands (ev): -31.9549 -31.9549 -13.2145 -13.2145 -12.8475 -12.8475 -12.8240 -12.8240 -0.8298 -0.8298 0.1135 0.1135 3.0358 3.0358 3.4215 3.4215 3.5119 3.5119 3.7355 3.7355 3.8201 3.8201 4.5472 4.5472 4.6495 4.6495 4.7162 4.7162 5.1378 5.1378 5.6321 5.6321 7.6609 7.6609 7.8749 7.8749 8.9312 8.9312 10.3700 10.3700 10.5290 10.5290 11.3677 11.3677 11.7501 11.7501 11.8053 11.8053 k = 0.4660 0.3408 0.0696 ( 3674 PWs) bands (ev): -31.9549 -31.9549 -13.2146 -13.2146 -12.8475 -12.8475 -12.8243 -12.8243 -0.8253 -0.8253 0.1230 0.1230 3.0439 3.0439 3.4247 3.4247 3.5157 3.5157 3.7367 3.7367 3.8259 3.8259 4.5448 4.5448 4.6446 4.6446 4.7150 4.7150 5.1320 5.1320 5.6136 5.6136 7.5691 7.5691 7.8908 7.8908 8.9395 8.9395 10.4141 10.4141 10.4934 10.4934 11.4321 11.4321 11.7429 11.7429 11.8094 11.8094 k = 0.4592 0.3529 0.0835 ( 3660 PWs) bands (ev): -31.9548 -31.9548 -13.2147 -13.2147 -12.8476 -12.8476 -12.8246 -12.8246 -0.8198 -0.8198 0.1345 0.1345 3.0539 3.0539 3.4286 3.4286 3.5203 3.5203 3.7386 3.7386 3.8326 3.8326 4.5420 4.5420 4.6389 4.6389 4.7132 4.7132 5.1250 5.1250 5.5916 5.5916 7.4653 7.4653 7.9098 7.9098 8.9479 8.9479 10.4416 10.4416 10.4686 10.4686 11.5097 11.5097 11.7358 11.7358 11.8158 11.8158 k = 0.4524 0.3651 0.0974 ( 3660 PWs) bands (ev): -31.9548 -31.9548 -13.2149 -13.2149 -12.8477 -12.8477 -12.8249 -12.8249 -0.8134 -0.8134 0.1480 0.1480 3.0655 3.0655 3.4333 3.4333 3.5257 3.5257 3.7412 3.7412 3.8402 3.8402 4.5388 4.5388 4.6324 4.6324 4.7109 4.7109 5.1167 5.1167 5.5663 5.5663 7.3522 7.3522 7.9315 7.9315 8.9561 8.9561 10.3929 10.3929 10.5127 10.5127 11.5988 11.5988 11.7302 11.7302 11.8242 11.8242 k = 0.4456 0.3772 0.1113 ( 3660 PWs) bands (ev): -31.9548 -31.9548 -13.2151 -13.2151 -12.8478 -12.8478 -12.8253 -12.8253 -0.8062 -0.8062 0.1635 0.1635 3.0788 3.0788 3.4386 3.4386 3.5320 3.5320 3.7446 3.7446 3.8483 3.8483 4.5351 4.5351 4.6254 4.6254 4.7077 4.7077 5.1071 5.1071 5.5381 5.5381 7.2322 7.2322 7.9555 7.9555 8.9636 8.9636 10.3322 10.3322 10.5604 10.5604 11.6928 11.6928 11.7314 11.7314 11.8345 11.8345 k = 0.4388 0.3893 0.1252 ( 3656 PWs) bands (ev): -31.9547 -31.9547 -13.2153 -13.2153 -12.8479 -12.8479 -12.8256 -12.8256 -0.7981 -0.7981 0.1810 0.1810 3.0938 3.0938 3.4447 3.4447 3.5392 3.5392 3.7491 3.7491 3.8571 3.8571 4.5310 4.5310 4.6178 4.6178 4.7038 4.7038 5.0963 5.0963 5.5073 5.5073 7.1072 7.1072 7.9815 7.9815 8.9702 8.9702 10.2636 10.2636 10.6077 10.6077 11.7204 11.7204 11.8071 11.8071 11.8478 11.8478 k = 0.4320 0.4015 0.1391 ( 3658 PWs) bands (ev): -31.9547 -31.9547 -13.2155 -13.2155 -12.8480 -12.8480 -12.8261 -12.8261 -0.7894 -0.7894 0.2002 0.2002 3.1104 3.1104 3.4516 3.4516 3.5471 3.5471 3.7546 3.7546 3.8662 3.8662 4.5264 4.5264 4.6099 4.6099 4.6990 4.6990 5.0843 5.0843 5.4742 5.4742 6.9789 6.9789 8.0091 8.0091 8.9754 8.9754 10.1879 10.1879 10.6541 10.6541 11.7239 11.7239 11.8568 11.8568 11.9174 11.9174 k = 0.4252 0.4136 0.1530 ( 3658 PWs) bands (ev): -31.9546 -31.9546 -13.2158 -13.2158 -12.8482 -12.8482 -12.8265 -12.8265 -0.7800 -0.7800 0.2213 0.2213 3.1286 3.1286 3.4592 3.4592 3.5560 3.5560 3.7612 3.7612 3.8758 3.8758 4.5213 4.5213 4.6018 4.6018 4.6933 4.6933 5.0711 5.0711 5.4391 5.4391 6.8485 6.8485 8.0380 8.0380 8.9788 8.9788 10.1059 10.1059 10.6998 10.6998 11.7301 11.7301 11.8722 11.8722 12.0118 12.0118 k = 0.4184 0.4258 0.1669 ( 3654 PWs) bands (ev): -31.9546 -31.9546 -13.2160 -13.2160 -12.8484 -12.8484 -12.8269 -12.8269 -0.7700 -0.7700 0.2442 0.2442 3.1484 3.1484 3.4675 3.4675 3.5657 3.5657 3.7689 3.7689 3.8856 3.8856 4.5156 4.5156 4.5937 4.5937 4.6865 4.6865 5.0567 5.0567 5.4024 5.4024 6.7172 6.7172 8.0679 8.0679 8.9800 8.9800 10.0182 10.0182 10.7451 10.7451 11.7397 11.7397 11.8882 11.8882 12.0480 12.0480 k = 0.4116 0.4379 0.1808 ( 3647 PWs) bands (ev): -31.9545 -31.9545 -13.2163 -13.2163 -12.8486 -12.8486 -12.8273 -12.8273 -0.7595 -0.7595 0.2687 0.2687 3.1695 3.1695 3.4768 3.4768 3.5764 3.5764 3.7778 3.7778 3.8958 3.8958 4.5095 4.5095 4.5857 4.5857 4.6788 4.6788 5.0412 5.0412 5.3643 5.3643 6.5859 6.5859 8.0985 8.0985 8.9783 8.9783 9.9258 9.9258 10.7901 10.7901 11.7527 11.7527 11.9051 11.9051 12.0012 12.0012 k = 0.4048 0.4500 0.1947 ( 3639 PWs) bands (ev): -31.9545 -31.9545 -13.2166 -13.2166 -12.8489 -12.8489 -12.8277 -12.8277 -0.7487 -0.7487 0.2948 0.2948 3.1921 3.1921 3.4868 3.4868 3.5881 3.5881 3.7879 3.7879 3.9060 3.9060 4.5025 4.5025 4.5778 4.5778 4.6701 4.6701 5.0246 5.0246 5.3251 5.3251 6.4554 6.4554 8.1295 8.1295 8.9733 8.9733 9.8294 9.8294 10.8349 10.8349 11.7687 11.7687 11.9229 11.9229 11.9316 11.9316 k = 0.3980 0.4622 0.2087 ( 3641 PWs) bands (ev): -31.9544 -31.9544 -13.2169 -13.2169 -12.8492 -12.8492 -12.8282 -12.8282 -0.7376 -0.7376 0.3224 0.3224 3.2158 3.2158 3.4977 3.4977 3.6006 3.6006 3.7992 3.7992 3.9163 3.9163 4.4948 4.4948 4.5702 4.5702 4.6605 4.6605 5.0069 5.0069 5.2850 5.2850 6.3263 6.3263 8.1607 8.1607 8.9645 8.9645 9.7297 9.7297 10.8798 10.8798 11.7866 11.7866 11.8631 11.8631 11.9421 11.9421 k = 0.3912 0.4743 0.2226 ( 3643 PWs) bands (ev): -31.9544 -31.9544 -13.2173 -13.2173 -12.8496 -12.8496 -12.8286 -12.8286 -0.7263 -0.7263 0.3514 0.3514 3.2409 3.2409 3.5093 3.5093 3.6141 3.6141 3.8116 3.8116 3.9266 3.9266 4.4862 4.4862 4.5629 4.5629 4.6501 4.6501 4.9881 4.9881 5.2446 5.2446 6.1993 6.1993 8.1919 8.1919 8.9513 8.9513 9.6273 9.6273 10.9245 10.9245 11.7864 11.7864 11.8226 11.8226 11.9617 11.9617 k = 0.3844 0.4864 0.2365 ( 3643 PWs) bands (ev): -31.9543 -31.9543 -13.2176 -13.2176 -12.8499 -12.8499 -12.8289 -12.8289 -0.7150 -0.7150 0.3816 0.3816 3.2670 3.2670 3.5219 3.5219 3.6286 3.6286 3.8252 3.8252 3.9368 3.9368 4.4768 4.4768 4.5554 4.5554 4.6392 4.6392 4.9685 4.9685 5.2037 5.2037 6.0749 6.0749 8.2228 8.2228 8.9334 8.9334 9.5228 9.5228 10.9690 10.9690 11.7392 11.7392 11.8407 11.8407 11.9817 11.9817 k = 0.3776 0.4986 0.2504 ( 3651 PWs) bands (ev): -31.9543 -31.9543 -13.2180 -13.2180 -12.8504 -12.8504 -12.8293 -12.8293 -0.7037 -0.7037 0.4131 0.4131 3.2941 3.2941 3.5355 3.5355 3.6441 3.6441 3.8400 3.8400 3.9468 3.9468 4.4667 4.4667 4.5474 4.5474 4.6283 4.6283 4.9477 4.9477 5.1629 5.1629 5.9536 5.9536 8.2534 8.2534 8.9102 8.9102 9.4167 9.4167 11.0131 11.0131 11.6968 11.6968 11.8671 11.8671 12.0019 12.0019 k = 0.3708 0.5107 0.2643 ( 3647 PWs) bands (ev): -31.9542 -31.9542 -13.2183 -13.2183 -12.8508 -12.8508 -12.8296 -12.8296 -0.6927 -0.6927 0.4456 0.4456 3.3221 3.3221 3.5501 3.5501 3.6606 3.6606 3.8559 3.8559 3.9567 3.9567 4.4562 4.4562 4.5378 4.5378 4.6183 4.6183 4.9262 4.9262 5.1223 5.1223 5.8360 5.8360 8.2836 8.2836 8.8818 8.8818 9.3096 9.3096 11.0564 11.0564 11.6656 11.6656 11.8959 11.8959 12.0216 12.0216 k = 0.3640 0.5228 0.2782 ( 3639 PWs) bands (ev): -31.9542 -31.9542 -13.2186 -13.2186 -12.8513 -12.8513 -12.8299 -12.8299 -0.6820 -0.6820 0.4790 0.4790 3.3508 3.3508 3.5657 3.5657 3.6780 3.6780 3.8728 3.8728 3.9663 3.9663 4.4454 4.4454 4.5259 4.5259 4.6098 4.6098 4.9038 4.9038 5.0822 5.0822 5.7224 5.7224 8.3132 8.3132 8.8479 8.8479 9.2018 9.2018 11.0987 11.0987 11.6467 11.6467 11.9261 11.9261 12.0402 12.0402 k = 0.3572 0.5350 0.2921 ( 3645 PWs) bands (ev): -31.9541 -31.9541 -13.2190 -13.2190 -12.8517 -12.8517 -12.8301 -12.8301 -0.6717 -0.6717 0.5132 0.5132 3.3800 3.3800 3.5823 3.5823 3.6961 3.6961 3.8908 3.8908 3.9754 3.9754 4.4345 4.4345 4.5105 4.5105 4.6036 4.6036 4.8807 4.8807 5.0428 5.0428 5.6134 5.6134 8.3422 8.3422 8.8088 8.8088 9.0938 9.0938 11.1397 11.1397 11.6406 11.6406 11.9568 11.9568 12.0565 12.0565 k = 0.3504 0.5471 0.3060 ( 3645 PWs) bands (ev): -31.9541 -31.9541 -13.2193 -13.2193 -12.8522 -12.8522 -12.8304 -12.8304 -0.6622 -0.6622 0.5481 0.5481 3.4096 3.4096 3.6002 3.6002 3.7151 3.7151 3.9096 3.9096 3.9843 3.9843 4.4238 4.4238 4.4915 4.4915 4.5998 4.5998 4.8568 4.8568 5.0045 5.0045 5.5093 5.5093 8.3705 8.3705 8.7646 8.7646 8.9858 8.9858 11.1797 11.1797 11.6470 11.6470 11.9872 11.9872 12.0693 12.0693 k = 0.3436 0.5592 0.3199 ( 3649 PWs) bands (ev): -31.9540 -31.9540 -13.2197 -13.2197 -12.8528 -12.8528 -12.8305 -12.8305 -0.6534 -0.6534 0.5835 0.5835 3.4393 3.4393 3.6192 3.6192 3.7346 3.7346 3.9289 3.9289 3.9930 3.9930 4.4134 4.4134 4.4690 4.4690 4.5982 4.5982 4.8322 4.8322 4.9675 4.9675 5.4108 5.4108 8.3983 8.3983 8.7158 8.7158 8.8783 8.8783 11.2190 11.2190 11.6652 11.6652 12.0154 12.0154 12.0768 12.0768 k = 0.3368 0.5714 0.3338 ( 3651 PWs) bands (ev): -31.9540 -31.9540 -13.2200 -13.2200 -12.8533 -12.8533 -12.8307 -12.8307 -0.6455 -0.6455 0.6192 0.6192 3.4688 3.4688 3.6395 3.6395 3.7545 3.7545 3.9484 3.9484 4.0020 4.0020 4.4037 4.4037 4.4433 4.4433 4.5981 4.5981 4.8069 4.8069 4.9324 4.9324 5.3183 5.3183 8.4254 8.4254 8.6626 8.6626 8.7717 8.7717 11.2583 11.2583 11.6939 11.6939 12.0360 12.0360 12.0805 12.0805 k = 0.3300 0.5835 0.3478 ( 3655 PWs) bands (ev): -31.9539 -31.9539 -13.2203 -13.2203 -12.8538 -12.8538 -12.8308 -12.8308 -0.6387 -0.6387 0.6552 0.6552 3.4978 3.4978 3.6611 3.6611 3.7745 3.7745 3.9666 3.9666 4.0124 4.0124 4.3945 4.3945 4.4152 4.4152 4.5990 4.5990 4.7810 4.7810 4.8997 4.8997 5.2322 5.2322 8.4519 8.4519 8.6045 8.6045 8.6676 8.6676 11.2984 11.2984 11.7315 11.7315 12.0337 12.0337 12.0909 12.0909 k = 0.3232 0.5956 0.3617 ( 3651 PWs) bands (ev): -31.9539 -31.9539 -13.2206 -13.2206 -12.8543 -12.8543 -12.8310 -12.8310 -0.6332 -0.6332 0.6912 0.6912 3.5260 3.5260 3.6841 3.6841 3.7943 3.7943 3.9815 3.9815 4.0262 4.0262 4.3796 4.3796 4.3915 4.3915 4.6002 4.6002 4.7545 4.7545 4.8699 4.8699 5.1532 5.1532 8.4778 8.4778 8.5356 8.5356 8.5727 8.5727 11.3400 11.3400 11.7764 11.7764 12.0041 12.0041 12.1092 12.1092 k = 0.3164 0.6078 0.3756 ( 3639 PWs) bands (ev): -31.9538 -31.9538 -13.2209 -13.2209 -12.8547 -12.8547 -12.8310 -12.8310 -0.6289 -0.6289 0.7270 0.7270 3.5531 3.5531 3.7085 3.7085 3.8132 3.8132 3.9920 3.9920 4.0448 4.0448 4.3488 4.3488 4.3832 4.3832 4.6013 4.6013 4.7274 4.7274 4.8436 4.8436 5.0816 5.0816 8.4434 8.4434 8.4997 8.4997 8.5040 8.5040 11.3838 11.3838 11.8270 11.8270 11.9553 11.9553 12.1266 12.1266 k = 0.3096 0.6199 0.3895 ( 3631 PWs) bands (ev): -31.9538 -31.9538 -13.2211 -13.2211 -12.8551 -12.8551 -12.8310 -12.8310 -0.6262 -0.6262 0.7626 0.7626 3.5786 3.5786 3.7341 3.7341 3.8306 3.8306 3.9990 3.9990 4.0668 4.0668 4.3151 4.3151 4.3784 4.3784 4.6014 4.6014 4.6999 4.6999 4.8213 4.8213 5.0183 5.0183 8.3428 8.3428 8.4362 8.4362 8.5289 8.5289 11.4297 11.4297 11.8813 11.8813 11.8929 11.8929 12.1403 12.1403 k = 0.3028 0.6321 0.4034 ( 3629 PWs) bands (ev): -31.9538 -31.9538 -13.2213 -13.2213 -12.8555 -12.8555 -12.8311 -12.8311 -0.6251 -0.6251 0.7976 0.7976 3.6022 3.6022 3.7605 3.7605 3.8456 3.8456 4.0044 4.0044 4.0900 4.0900 4.2817 4.2817 4.3754 4.3754 4.6000 4.6000 4.6725 4.6725 4.8027 4.8027 4.9641 4.9641 8.2415 8.2415 8.3740 8.3740 8.5538 8.5538 11.4775 11.4775 11.8190 11.8190 11.9405 11.9405 12.1498 12.1498 k = 0.2960 0.6442 0.4173 ( 3631 PWs) bands (ev): -31.9537 -31.9537 -13.2215 -13.2215 -12.8559 -12.8559 -12.8311 -12.8311 -0.6258 -0.6258 0.8321 0.8321 3.6235 3.6235 3.7873 3.7873 3.8573 3.8573 4.0093 4.0093 4.1116 4.1116 4.2515 4.2515 4.3742 4.3742 4.5959 4.5959 4.6467 4.6467 4.7863 4.7863 4.9207 4.9207 8.1411 8.1411 8.3126 8.3126 8.5786 8.5786 11.5250 11.5250 11.7415 11.7415 12.0009 12.0009 12.1553 12.1553 k = 0.2892 0.6563 0.4312 ( 3635 PWs) bands (ev): -31.9537 -31.9537 -13.2217 -13.2217 -12.8562 -12.8562 -12.8312 -12.8312 -0.6283 -0.6283 0.8659 0.8659 3.6423 3.6423 3.8132 3.8132 3.8652 3.8652 4.0144 4.0144 4.1257 4.1257 4.2309 4.2309 4.3752 4.3752 4.5861 4.5861 4.6269 4.6269 4.7692 4.7692 4.8908 4.8908 8.0420 8.0420 8.2523 8.2523 8.6033 8.6033 11.5596 11.5596 11.6743 11.6743 12.0623 12.0623 12.1573 12.1573 k = 0.2892 0.6563 0.4312 ( 3635 PWs) bands (ev): -31.9537 -31.9537 -13.2217 -13.2217 -12.8562 -12.8562 -12.8312 -12.8312 -0.6283 -0.6283 0.8659 0.8659 3.6423 3.6423 3.8132 3.8132 3.8652 3.8652 4.0144 4.0144 4.1257 4.1257 4.2309 4.2309 4.3752 4.3752 4.5861 4.5861 4.6269 4.6269 4.7692 4.7692 4.8908 4.8908 8.0420 8.0420 8.2523 8.2523 8.6033 8.6033 11.5596 11.5596 11.6743 11.6743 12.0623 12.0623 12.1573 12.1573 k = 0.2712 0.6519 0.4362 ( 3634 PWs) bands (ev): -31.9537 -31.9537 -13.2218 -13.2218 -12.8563 -12.8563 -12.8312 -12.8312 -0.6300 -0.6300 0.8785 0.8785 3.6485 3.6485 3.8210 3.8210 3.8676 3.8676 4.0159 4.0159 4.1267 4.1267 4.2278 4.2278 4.3762 4.3762 4.5800 4.5800 4.6235 4.6235 4.7626 4.7626 4.8863 4.8863 7.9477 7.9477 8.2912 8.2912 8.6126 8.6126 11.5515 11.5515 11.6564 11.6564 12.0785 12.0785 12.1606 12.1606 k = 0.2531 0.6476 0.4412 ( 3637 PWs) bands (ev): -31.9537 -31.9537 -13.2219 -13.2219 -12.8564 -12.8564 -12.8312 -12.8312 -0.6328 -0.6328 0.8920 0.8920 3.6546 3.6546 3.8259 3.8259 3.8707 3.8707 4.0168 4.0168 4.1248 4.1248 4.2272 4.2272 4.3776 4.3776 4.5727 4.5727 4.6232 4.6232 4.7556 4.7556 4.8894 4.8894 7.8080 7.8080 8.3789 8.3789 8.6227 8.6227 11.5256 11.5256 11.6299 11.6299 12.0864 12.0864 12.1683 12.1683 k = 0.2350 0.6432 0.4463 ( 3641 PWs) bands (ev): -31.9537 -31.9537 -13.2219 -13.2219 -12.8565 -12.8565 -12.8312 -12.8312 -0.6363 -0.6363 0.9061 0.9061 3.6607 3.6607 3.8275 3.8275 3.8749 3.8749 4.0171 4.0171 4.1213 4.1213 4.2274 4.2274 4.3797 4.3797 4.5649 4.5649 4.6246 4.6246 4.7483 4.7483 4.9008 4.9008 7.6617 7.6617 8.4768 8.4768 8.6334 8.6334 11.4889 11.4889 11.5907 11.5907 12.0922 12.0922 12.1776 12.1776 k = 0.2169 0.6388 0.4513 ( 3643 PWs) bands (ev): -31.9537 -31.9537 -13.2220 -13.2220 -12.8566 -12.8566 -12.8312 -12.8312 -0.6404 -0.6404 0.9206 0.9206 3.6667 3.6667 3.8259 3.8259 3.8802 3.8802 4.0172 4.0172 4.1175 4.1175 4.2274 4.2274 4.3825 4.3825 4.5572 4.5572 4.6266 4.6266 4.7405 4.7405 4.9208 4.9208 7.5157 7.5157 8.5781 8.5781 8.6446 8.6446 11.4421 11.4421 11.5428 11.5428 12.0983 12.0983 12.1889 12.1889 k = 0.1988 0.6344 0.4563 ( 3645 PWs) bands (ev): -31.9537 -31.9537 -13.2220 -13.2220 -12.8567 -12.8567 -12.8312 -12.8312 -0.6449 -0.6449 0.9351 0.9351 3.6726 3.6726 3.8219 3.8219 3.8856 3.8856 4.0170 4.0170 4.1144 4.1144 4.2262 4.2262 4.3862 4.3862 4.5497 4.5497 4.6284 4.6284 4.7326 4.7326 4.9492 4.9492 7.3721 7.3721 8.6545 8.6545 8.6823 8.6823 11.3814 11.3814 11.4953 11.4953 12.1038 12.1038 12.2038 12.2038 k = 0.1808 0.6301 0.4613 ( 3649 PWs) bands (ev): -31.9537 -31.9537 -13.2221 -13.2221 -12.8568 -12.8568 -12.8312 -12.8312 -0.6495 -0.6495 0.9492 0.9492 3.6783 3.6783 3.8162 3.8162 3.8907 3.8907 4.0170 4.0170 4.1124 4.1124 4.2236 4.2236 4.3907 4.3907 4.5423 4.5423 4.6300 4.6300 4.7246 4.7246 4.9853 4.9853 7.2320 7.2320 8.6663 8.6663 8.7853 8.7853 11.3059 11.3059 11.4538 11.4538 12.1076 12.1076 12.2232 12.2232 k = 0.1627 0.6257 0.4663 ( 3648 PWs) bands (ev): -31.9537 -31.9537 -13.2221 -13.2221 -12.8568 -12.8568 -12.8312 -12.8312 -0.6542 -0.6542 0.9629 0.9629 3.6839 3.6839 3.8094 3.8094 3.8949 3.8949 4.0173 4.0173 4.1117 4.1117 4.2195 4.2195 4.3961 4.3961 4.5351 4.5351 4.6312 4.6312 4.7168 4.7168 5.0283 5.0283 7.0960 7.0960 8.6772 8.6772 8.8889 8.8889 11.2194 11.2194 11.4186 11.4186 12.1095 12.1095 12.2468 12.2468 k = 0.1446 0.6213 0.4714 ( 3641 PWs) bands (ev): -31.9537 -31.9537 -13.2221 -13.2221 -12.8569 -12.8569 -12.8312 -12.8312 -0.6588 -0.6588 0.9757 0.9757 3.6893 3.6893 3.8020 3.8020 3.8982 3.8982 4.0182 4.0182 4.1122 4.1122 4.2142 4.2142 4.4021 4.4021 4.5280 4.5280 4.6323 4.6323 4.7092 4.7092 5.0771 5.0771 6.9650 6.9650 8.6876 8.6876 8.9917 8.9917 11.1265 11.1265 11.3881 11.3881 12.1098 12.1098 12.2733 12.2733 k = 0.1265 0.6169 0.4764 ( 3637 PWs) bands (ev): -31.9537 -31.9537 -13.2221 -13.2221 -12.8569 -12.8569 -12.8312 -12.8312 -0.6632 -0.6632 0.9876 0.9876 3.6945 3.6945 3.7943 3.7943 3.9003 3.9003 4.0197 4.0197 4.1138 4.1138 4.2080 4.2080 4.4085 4.4085 4.5209 4.5209 4.6334 4.6334 4.7019 4.7019 5.1304 5.1304 6.8398 6.8398 8.6973 8.6973 9.0929 9.0929 11.0309 11.0309 11.3615 11.3615 12.1093 12.1093 12.3012 12.3012 k = 0.1085 0.6126 0.4814 ( 3633 PWs) bands (ev): -31.9536 -31.9536 -13.2221 -13.2221 -12.8570 -12.8570 -12.8312 -12.8312 -0.6672 -0.6672 0.9983 0.9983 3.6995 3.6995 3.7866 3.7866 3.9016 3.9016 4.0218 4.0218 4.1163 4.1163 4.2011 4.2011 4.4153 4.4153 4.5138 4.5138 4.6347 4.6347 4.6951 4.6951 5.1870 5.1870 6.7215 6.7215 8.7062 8.7062 9.1914 9.1914 10.9352 10.9352 11.3384 11.3384 12.1082 12.1082 12.3293 12.3293 k = 0.0904 0.6082 0.4864 ( 3633 PWs) bands (ev): -31.9536 -31.9536 -13.2222 -13.2222 -12.8570 -12.8570 -12.8312 -12.8312 -0.6707 -0.6707 1.0076 1.0076 3.7042 3.7042 3.7793 3.7793 3.9021 3.9021 4.0242 4.0242 4.1195 4.1195 4.1938 4.1938 4.4221 4.4221 4.5067 4.5067 4.6362 4.6362 4.6887 4.6887 5.2451 5.2451 6.6115 6.6115 8.7140 8.7140 9.2855 9.2855 10.8423 10.8423 11.3187 11.3187 12.1070 12.1070 12.3561 12.3561 k = 0.0723 0.6038 0.4914 ( 3633 PWs) bands (ev): -31.9536 -31.9536 -13.2222 -13.2222 -12.8570 -12.8570 -12.8312 -12.8312 -0.6737 -0.6737 1.0153 1.0153 3.7086 3.7086 3.7725 3.7725 3.9022 3.9022 4.0266 4.0266 4.1233 4.1233 4.1865 4.1865 4.4290 4.4290 4.4998 4.4998 4.6379 4.6379 4.6828 4.6828 5.3023 5.3023 6.5121 6.5121 8.7207 8.7207 9.3729 9.3729 10.7553 10.7553 11.3025 11.3025 12.1058 12.1058 12.3802 12.3802 k = 0.0542 0.5994 0.4964 ( 3632 PWs) bands (ev): -31.9536 -31.9536 -13.2222 -13.2222 -12.8570 -12.8570 -12.8312 -12.8312 -0.6761 -0.6761 1.0215 1.0215 3.7125 3.7125 3.7665 3.7665 3.9020 3.9020 4.0289 4.0289 4.1274 4.1274 4.1795 4.1795 4.4356 4.4356 4.4931 4.4931 4.6398 4.6398 4.6777 4.6777 5.3554 5.3554 6.4263 6.4263 8.7260 8.7260 9.4500 9.4500 10.6779 10.6779 11.2898 11.2898 12.1048 12.1048 12.3932 12.3945 k = 0.0362 0.5950 0.5015 ( 3631 PWs) bands (ev): -31.9536 -31.9536 -13.2222 -13.2222 -12.8571 -12.8571 -12.8312 -12.8312 -0.6779 -0.6779 1.0260 1.0260 3.7158 3.7158 3.7617 3.7617 3.9018 3.9018 4.0307 4.0307 4.1315 4.1315 4.1732 4.1732 4.4416 4.4416 4.4871 4.4871 4.6417 4.6417 4.6735 4.6735 5.3998 5.3998 6.3585 6.3585 8.7299 8.7299 9.5121 9.5121 10.6155 10.6155 11.2807 11.2807 12.1040 12.1040 12.3850 12.3851 k = 0.0181 0.5907 0.5065 ( 3629 PWs) bands (ev): -31.9536 -31.9536 -13.2222 -13.2222 -12.8571 -12.8571 -12.8312 -12.8312 -0.6790 -0.6790 1.0287 1.0287 3.7181 3.7181 3.7585 3.7585 3.9016 3.9016 4.0319 4.0319 4.1348 4.1348 4.1686 4.1686 4.4462 4.4462 4.4826 4.4826 4.6432 4.6432 4.6706 4.6706 5.4301 5.4301 6.3143 6.3143 8.7323 8.7323 9.5531 9.5531 10.5742 10.5742 11.2752 11.2752 12.1035 12.1035 12.3793 12.3793 k = 0.0000 0.5863 0.5115 ( 3636 PWs) bands (ev): -31.9536 -31.9536 -13.2222 -13.2222 -12.8571 -12.8571 -12.8312 -12.8312 -0.6793 -0.6793 1.0296 1.0296 3.7189 3.7189 3.7573 3.7573 3.9015 3.9015 4.0323 4.0323 4.1362 4.1362 4.1667 4.1667 4.4480 4.4480 4.4808 4.4808 4.6438 4.6438 4.6695 4.6695 5.4409 5.4409 6.2988 6.2988 8.7331 8.7331 9.5676 9.5676 10.5597 10.5597 11.2734 11.2734 12.1033 12.1033 12.4316 12.4316 k = 0.0000 0.5863 0.5115 ( 3636 PWs) bands (ev): -31.9536 -31.9536 -13.2222 -13.2222 -12.8571 -12.8571 -12.8312 -12.8312 -0.6793 -0.6793 1.0296 1.0296 3.7189 3.7189 3.7573 3.7573 3.9015 3.9015 4.0323 4.0323 4.1362 4.1362 4.1667 4.1667 4.4480 4.4480 4.4808 4.4808 4.6438 4.6438 4.6695 4.6695 5.4409 5.4409 6.2988 6.2988 8.7331 8.7331 9.5676 9.5676 10.5596 10.5596 11.2734 11.2734 12.1033 12.1033 12.3774 12.4316 k = 0.0068 0.5742 0.5253 ( 3630 PWs) bands (ev): -31.9536 -31.9536 -13.2222 -13.2222 -12.8570 -12.8570 -12.8312 -12.8312 -0.6790 -0.6790 1.0303 1.0303 3.7173 3.7173 3.7581 3.7581 3.8989 3.8989 4.0340 4.0340 4.1349 4.1349 4.1685 4.1685 4.4473 4.4473 4.4805 4.4805 4.6460 4.6460 4.6709 4.6709 5.4419 5.4419 6.2994 6.2994 8.7271 8.7271 9.5661 9.5661 10.5604 10.5604 11.2403 11.2403 12.1354 12.1354 12.3731 12.3731 k = 0.0135 0.5622 0.5391 ( 3634 PWs) bands (ev): -31.9536 -31.9536 -13.2222 -13.2222 -12.8570 -12.8570 -12.8313 -12.8313 -0.6780 -0.6780 1.0322 1.0322 3.7127 3.7127 3.7599 3.7599 3.8920 3.8920 4.0385 4.0385 4.1320 4.1320 4.1728 4.1728 4.4454 4.4454 4.4798 4.4798 4.6525 4.6525 4.6746 4.6746 5.4448 5.4448 6.3013 6.3013 8.7094 8.7094 9.5616 9.5616 10.5624 10.5624 11.1533 11.1533 12.2193 12.2193 12.3665 12.3666 k = 0.0203 0.5501 0.5530 ( 3636 PWs) bands (ev): -31.9536 -31.9536 -13.2223 -13.2223 -12.8570 -12.8570 -12.8315 -12.8315 -0.6763 -0.6763 1.0355 1.0355 3.7060 3.7060 3.7618 3.7618 3.8823 3.8823 4.0441 4.0441 4.1289 4.1289 4.1786 4.1786 4.4431 4.4431 4.4791 4.4791 4.6625 4.6625 4.6806 4.6806 5.4498 5.4498 6.3044 6.3044 8.6806 8.6806 9.5537 9.5537 10.5655 10.5655 11.0344 11.0344 12.3316 12.3316 12.3650 12.3651 k = 0.0270 0.5381 0.5668 ( 3636 PWs) bands (ev): -31.9536 -31.9536 -13.2224 -13.2224 -12.8569 -12.8569 -12.8318 -12.8318 -0.6740 -0.6740 1.0400 1.0400 3.6977 3.6977 3.7628 3.7628 3.8717 3.8717 4.0491 4.0491 4.1265 4.1265 4.1851 4.1851 4.4412 4.4412 4.4786 4.4786 4.6753 4.6753 4.6883 4.6883 5.4568 5.4568 6.3088 6.3088 8.6419 8.6419 9.5416 9.5416 10.5689 10.5689 10.8992 10.8992 12.3650 12.3650 12.4617 12.4617 k = 0.0338 0.5260 0.5806 ( 3640 PWs) bands (ev): -31.9536 -31.9536 -13.2224 -13.2224 -12.8568 -12.8568 -12.8321 -12.8321 -0.6710 -0.6710 1.0458 1.0458 3.6881 3.6881 3.7616 3.7616 3.8618 3.8618 4.0524 4.0524 4.1249 4.1249 4.1922 4.1922 4.4403 4.4403 4.4792 4.4792 4.6893 4.6893 4.6982 4.6982 5.4659 5.4659 6.3144 6.3144 8.5944 8.5944 9.5249 9.5249 10.5692 10.5692 10.7596 10.7596 12.3743 12.3743 12.5625 12.5625 k = 0.0405 0.5139 0.5944 ( 3640 PWs) bands (ev): -31.9536 -31.9536 -13.2225 -13.2225 -12.8567 -12.8567 -12.8325 -12.8325 -0.6675 -0.6675 1.0528 1.0528 3.6775 3.6775 3.7574 3.7574 3.8541 3.8541 4.0539 4.0539 4.1238 4.1238 4.1998 4.1998 4.4408 4.4408 4.4812 4.4812 4.7011 4.7011 4.7124 4.7124 5.4772 5.4772 6.3213 6.3213 8.5395 8.5395 9.5030 9.5030 10.5406 10.5406 10.6456 10.6456 12.3900 12.3900 12.6032 12.6032 k = 0.0473 0.5019 0.6083 ( 3640 PWs) bands (ev): -31.9535 -31.9535 -13.2227 -13.2227 -12.8566 -12.8566 -12.8330 -12.8330 -0.6633 -0.6633 1.0609 1.0609 3.6659 3.6659 3.7496 3.7496 3.8494 3.8494 4.0539 4.0539 4.1223 4.1223 4.2079 4.2079 4.4430 4.4430 4.4852 4.4852 4.7106 4.7106 4.7301 4.7301 5.4909 5.4909 6.3294 6.3294 8.4784 8.4784 9.4756 9.4756 10.4235 10.4235 10.6194 10.6194 12.4120 12.4120 12.6430 12.6430 k = 0.0541 0.4898 0.6221 ( 3640 PWs) bands (ev): -31.9535 -31.9535 -13.2228 -13.2228 -12.8564 -12.8564 -12.8335 -12.8335 -0.6586 -0.6586 1.0702 1.0702 3.6535 3.6535 3.7383 3.7383 3.8479 3.8479 4.0531 4.0531 4.1201 4.1201 4.2163 4.2163 4.4470 4.4470 4.4915 4.4915 4.7190 4.7190 4.7492 4.7492 5.5069 5.5069 6.3388 6.3388 8.4123 8.4123 9.4424 9.4424 10.2765 10.2765 10.6236 10.6236 12.4401 12.4401 12.6827 12.6827 k = 0.0608 0.4777 0.6359 ( 3640 PWs) bands (ev): -31.9535 -31.9535 -13.2229 -13.2229 -12.8563 -12.8563 -12.8341 -12.8341 -0.6533 -0.6533 1.0805 1.0805 3.6403 3.6403 3.7244 3.7244 3.8487 3.8487 4.0521 4.0521 4.1172 4.1172 4.2246 4.2246 4.4527 4.4527 4.5001 4.5001 4.7265 4.7265 4.7689 4.7689 5.5253 5.5253 6.3495 6.3495 8.3423 8.3423 9.4036 9.4036 10.1257 10.1257 10.6332 10.6332 12.4738 12.4738 12.7220 12.7220 k = 0.0676 0.4657 0.6497 ( 3646 PWs) bands (ev): -31.9534 -31.9534 -13.2231 -13.2231 -12.8561 -12.8561 -12.8347 -12.8347 -0.6475 -0.6475 1.0918 1.0918 3.6265 3.6265 3.7086 3.7086 3.8511 3.8511 4.0513 4.0513 4.1139 4.1139 4.2324 4.2324 4.4599 4.4599 4.5110 4.5110 4.7331 4.7331 4.7889 4.7889 5.5462 5.5462 6.3615 6.3615 8.2693 8.2693 9.3592 9.3592 9.9750 9.9750 10.6447 10.6447 12.5125 12.5125 12.7604 12.7604 k = 0.0743 0.4536 0.6636 ( 3644 PWs) bands (ev): -31.9534 -31.9534 -13.2233 -13.2233 -12.8559 -12.8559 -12.8354 -12.8354 -0.6412 -0.6412 1.1040 1.1040 3.6123 3.6123 3.6916 3.6916 3.8545 3.8545 4.0509 4.0509 4.1106 4.1106 4.2397 4.2397 4.4683 4.4683 4.5239 4.5239 4.7386 4.7386 4.8089 4.8089 5.5696 5.5696 6.3747 6.3747 8.1943 8.1943 9.3096 9.3096 9.8258 9.8258 10.6571 10.6571 12.5558 12.5558 12.7979 12.7979 k = 0.0811 0.4416 0.6774 ( 3644 PWs) bands (ev): -31.9533 -31.9533 -13.2234 -13.2234 -12.8557 -12.8557 -12.8361 -12.8361 -0.6345 -0.6345 1.1170 1.1170 3.5977 3.5977 3.6738 3.6738 3.8584 3.8584 4.0510 4.0510 4.1079 4.1079 4.2463 4.2463 4.4776 4.4776 4.5387 4.5387 4.7432 4.7432 4.8285 4.8285 5.5953 5.5953 6.3891 6.3891 8.1179 8.1179 9.2551 9.2551 9.6787 9.6787 10.6699 10.6699 12.6027 12.6027 12.8345 12.8345 k = 0.0878 0.4295 0.6912 ( 3642 PWs) bands (ev): -31.9533 -31.9533 -13.2236 -13.2236 -12.8555 -12.8555 -12.8369 -12.8369 -0.6274 -0.6274 1.1308 1.1308 3.5829 3.5829 3.6556 3.6556 3.8624 3.8624 4.0516 4.0516 4.1062 4.1062 4.2525 4.2525 4.4873 4.4873 4.5550 4.5550 4.7470 4.7470 4.8477 4.8477 5.6234 5.6234 6.4047 6.4047 8.0407 8.0407 9.1962 9.1962 9.5344 9.5344 10.6824 10.6824 12.6525 12.6525 12.8706 12.8706 k = 0.0946 0.4174 0.7050 ( 3644 PWs) bands (ev): -31.9533 -31.9533 -13.2238 -13.2238 -12.8553 -12.8553 -12.8377 -12.8377 -0.6200 -0.6200 1.1452 1.1452 3.5679 3.5679 3.6372 3.6372 3.8666 3.8666 4.0527 4.0527 4.1060 4.1060 4.2583 4.2583 4.4967 4.4967 4.5726 4.5726 4.7501 4.7501 4.8662 4.8662 5.6539 5.6539 6.4215 6.4215 7.9635 7.9635 9.1333 9.1333 9.3934 9.3934 10.6942 10.6942 12.7042 12.7042 12.9067 12.9067 k = 0.1014 0.4054 0.7188 ( 3644 PWs) bands (ev): -31.9532 -31.9532 -13.2241 -13.2241 -12.8550 -12.8550 -12.8385 -12.8385 -0.6123 -0.6123 1.1602 1.1602 3.5529 3.5529 3.6186 3.6186 3.8707 3.8707 4.0541 4.0541 4.1076 4.1076 4.2638 4.2638 4.5054 4.5054 4.5912 4.5912 4.7530 4.7530 4.8838 4.8838 5.6865 5.6865 6.4394 6.4394 7.8866 7.8866 9.0669 9.0669 9.2559 9.2559 10.7047 10.7047 12.7565 12.7565 12.9438 12.9438 k = 0.1081 0.3933 0.7327 ( 3646 PWs) bands (ev): -31.9532 -31.9532 -13.2243 -13.2243 -12.8548 -12.8548 -12.8393 -12.8393 -0.6044 -0.6044 1.1756 1.1756 3.5381 3.5381 3.6001 3.6001 3.8748 3.8748 4.0561 4.0561 4.1109 4.1109 4.2693 4.2693 4.5129 4.5129 4.6105 4.6105 4.7557 4.7557 4.9004 4.9004 5.7212 5.7212 6.4583 6.4583 7.8106 7.8106 8.9974 8.9974 9.1224 9.1224 10.7135 10.7135 12.8077 12.8077 12.9835 12.9835 k = 0.1149 0.3813 0.7465 ( 3648 PWs) bands (ev): -31.9531 -31.9531 -13.2245 -13.2245 -12.8546 -12.8546 -12.8402 -12.8402 -0.5962 -0.5962 1.1914 1.1914 3.5234 3.5234 3.5817 3.5817 3.8789 3.8789 4.0588 4.0588 4.1158 4.1158 4.2749 4.2749 4.5187 4.5187 4.6302 4.6302 4.7588 4.7588 4.9159 4.9159 5.7578 5.7578 6.4781 6.4781 7.7358 7.7358 8.9253 8.9253 8.9933 8.9933 10.7198 10.7198 12.8559 12.8559 13.0271 13.0271 k = 0.1216 0.3692 0.7603 ( 3652 PWs) bands (ev): -31.9531 -31.9531 -13.2248 -13.2248 -12.8543 -12.8543 -12.8410 -12.8410 -0.5880 -0.5880 1.2073 1.2073 3.5089 3.5089 3.5636 3.5636 3.8830 3.8830 4.0624 4.0624 4.1220 4.1220 4.2806 4.2806 4.5223 4.5223 4.6502 4.6502 4.7625 4.7625 4.9300 4.9300 5.7964 5.7964 6.4987 6.4987 7.6625 7.6625 8.8502 8.8502 8.8697 8.8697 10.7231 10.7231 12.8997 12.8997 13.0137 13.0137 k = 0.1284 0.3571 0.7741 ( 3648 PWs) bands (ev): -31.9530 -31.9530 -13.2250 -13.2250 -12.8541 -12.8541 -12.8419 -12.8419 -0.5796 -0.5796 1.2234 1.2234 3.4949 3.4949 3.5458 3.5458 3.8873 3.8873 4.0671 4.0671 4.1293 4.1293 4.2867 4.2867 4.5238 4.5238 4.6702 4.6702 4.7670 4.7670 4.9427 4.9427 5.8366 5.8366 6.5199 6.5199 7.5910 7.5910 8.7479 8.7479 8.7767 8.7767 10.7229 10.7229 12.9382 12.9382 12.9576 12.9576 k = 0.1351 0.3451 0.7880 ( 3646 PWs) bands (ev): -31.9530 -31.9530 -13.2252 -13.2252 -12.8538 -12.8538 -12.8427 -12.8427 -0.5713 -0.5713 1.2395 1.2395 3.4812 3.4812 3.5285 3.5285 3.8917 3.8917 4.0732 4.0732 4.1372 4.1372 4.2929 4.2929 4.5228 4.5228 4.6901 4.6901 4.7724 4.7724 4.9539 4.9539 5.8785 5.8785 6.5415 6.5415 7.5217 7.5217 8.6342 8.6342 8.6993 8.6993 10.7185 10.7185 12.9060 12.9060 12.9727 12.9727 k = 0.1419 0.3330 0.8018 ( 3644 PWs) bands (ev): -31.9529 -31.9529 -13.2254 -13.2254 -12.8536 -12.8536 -12.8435 -12.8435 -0.5630 -0.5630 1.2554 1.2554 3.4680 3.4680 3.5117 3.5117 3.8964 3.8964 4.0807 4.0807 4.1456 4.1456 4.2995 4.2995 4.5195 4.5195 4.7096 4.7096 4.7787 4.7787 4.9634 4.9634 5.9219 5.9219 6.5634 6.5634 7.4546 7.4546 8.5259 8.5259 8.6215 8.6215 10.7098 10.7098 12.8617 12.8617 13.0037 13.0037 k = 0.1486 0.3210 0.8156 ( 3642 PWs) bands (ev): -31.9528 -31.9528 -13.2257 -13.2257 -12.8533 -12.8533 -12.8443 -12.8443 -0.5548 -0.5548 1.2710 1.2710 3.4553 3.4553 3.4955 3.4955 3.9015 3.9015 4.0896 4.0896 4.1541 4.1541 4.3063 4.3063 4.5142 4.5142 4.7287 4.7287 4.7856 4.7856 4.9713 4.9713 5.9666 5.9666 6.5851 6.5851 7.3901 7.3901 8.4236 8.4236 8.5435 8.5435 10.6963 10.6963 12.8262 12.8262 13.0326 13.0326 k = 0.1554 0.3089 0.8294 ( 3648 PWs) bands (ev): -31.9528 -31.9528 -13.2259 -13.2259 -12.8531 -12.8531 -12.8452 -12.8452 -0.5468 -0.5468 1.2863 1.2863 3.4431 3.4431 3.4800 3.4800 3.9069 3.9069 4.0998 4.0998 4.1625 4.1625 4.3132 4.3132 4.5071 4.5071 4.7471 4.7471 4.7930 4.7930 4.9774 4.9774 6.0126 6.0126 6.6065 6.6065 7.3282 7.3282 8.3277 8.3277 8.4656 8.4656 10.6782 10.6782 12.8003 12.8003 13.0602 13.0602 k = 0.1622 0.2968 0.8433 ( 3650 PWs) bands (ev): -31.9528 -31.9528 -13.2261 -13.2261 -12.8529 -12.8529 -12.8459 -12.8459 -0.5390 -0.5390 1.3011 1.3011 3.4316 3.4316 3.4653 3.4653 3.9128 3.9128 4.1113 4.1113 4.1709 4.1709 4.3203 4.3203 4.4986 4.4986 4.7648 4.7648 4.8007 4.8007 4.9817 4.9817 6.0597 6.0597 6.6271 6.6271 7.2691 7.2691 8.2386 8.2386 8.3883 8.3883 10.6557 10.6557 12.7845 12.7845 13.0873 13.0873 k = 0.1689 0.2848 0.8571 ( 3648 PWs) bands (ev): -31.9527 -31.9527 -13.2264 -13.2264 -12.8527 -12.8527 -12.8466 -12.8466 -0.5315 -0.5315 1.3153 1.3153 3.4207 3.4207 3.4514 3.4514 3.9191 3.9191 4.1235 4.1235 4.1792 4.1792 4.3272 4.3272 4.4891 4.4891 4.7814 4.7814 4.8085 4.8085 4.9844 4.9844 6.1078 6.1078 6.6468 6.6468 7.2128 7.2128 8.1566 8.1566 8.3121 8.3121 10.6293 10.6293 12.7790 12.7790 13.1142 13.1142 k = 0.1757 0.2727 0.8709 ( 3650 PWs) bands (ev): -31.9527 -31.9527 -13.2266 -13.2266 -12.8525 -12.8525 -12.8473 -12.8473 -0.5244 -0.5244 1.3287 1.3287 3.4104 3.4104 3.4384 3.4384 3.9259 3.9259 4.1360 4.1360 4.1878 4.1878 4.3340 4.3340 4.4791 4.4791 4.7966 4.7966 4.8165 4.8165 4.9855 4.9855 6.1567 6.1567 6.6651 6.6651 7.1594 7.1594 8.0819 8.0819 8.2374 8.2374 10.5998 10.5998 12.7834 12.7834 13.1413 13.1413 k = 0.1824 0.2607 0.8847 ( 3652 PWs) bands (ev): -31.9526 -31.9526 -13.2268 -13.2268 -12.8523 -12.8523 -12.8480 -12.8480 -0.5177 -0.5177 1.3414 1.3414 3.4009 3.4009 3.4265 3.4265 3.9330 3.9330 4.1478 4.1478 4.1971 4.1971 4.3402 4.3402 4.4690 4.4690 4.8092 4.8092 4.8255 4.8255 4.9852 4.9852 6.2061 6.2061 6.6817 6.6817 7.1089 7.1089 8.0149 8.0149 8.1649 8.1649 10.5681 10.5681 12.7972 12.7972 13.1690 13.1690 k = 0.1892 0.2486 0.8986 ( 3650 PWs) bands (ev): -31.9526 -31.9526 -13.2270 -13.2270 -12.8521 -12.8521 -12.8486 -12.8486 -0.5114 -0.5114 1.3531 1.3531 3.3922 3.3922 3.4155 3.4155 3.9406 3.9406 4.1577 4.1577 4.2082 4.2082 4.3459 4.3459 4.4591 4.4591 4.8180 4.8180 4.8364 4.8364 4.9835 4.9835 6.2560 6.2560 6.6965 6.6965 7.0611 7.0611 7.9556 7.9556 8.0952 8.0952 10.5351 10.5351 12.8198 12.8198 13.1975 13.1975 k = 0.1959 0.2365 0.9124 ( 3644 PWs) bands (ev): -31.9525 -31.9525 -13.2271 -13.2271 -12.8519 -12.8519 -12.8491 -12.8491 -0.5057 -0.5057 1.3639 1.3639 3.3842 3.3842 3.4057 3.4057 3.9483 3.9483 4.1649 4.1649 4.2215 4.2215 4.3506 4.3506 4.4498 4.4498 4.8236 4.8236 4.8485 4.8485 4.9809 4.9809 6.3060 6.3060 6.7092 6.7092 7.0161 7.0161 7.9040 7.9040 8.0290 8.0290 10.5019 10.5019 12.8502 12.8502 13.2269 13.2269 k = 0.2027 0.2245 0.9262 ( 3646 PWs) bands (ev): -31.9525 -31.9525 -13.2273 -13.2273 -12.8518 -12.8518 -12.8496 -12.8496 -0.5005 -0.5005 1.3735 1.3735 3.3770 3.3770 3.3970 3.3970 3.9562 3.9562 4.1694 4.1694 4.2367 4.2367 4.3542 4.3542 4.4413 4.4413 4.8270 4.8270 4.8606 4.8606 4.9775 4.9775 6.3558 6.3558 6.7197 6.7197 6.9735 6.9735 7.8600 7.8600 7.9670 7.9670 10.4696 10.4696 12.8876 12.8876 13.2575 13.2575 k = 0.2095 0.2124 0.9400 ( 3642 PWs) bands (ev): -31.9525 -31.9525 -13.2274 -13.2274 -12.8517 -12.8517 -12.8500 -12.8500 -0.4959 -0.4959 1.3821 1.3821 3.3707 3.3707 3.3894 3.3894 3.9640 3.9640 4.1715 4.1715 4.2532 4.2532 4.3565 4.3565 4.4340 4.4340 4.8287 4.8287 4.8719 4.8719 4.9736 4.9736 6.4051 6.4051 6.7280 6.7280 6.9332 6.9332 7.8233 7.8233 7.9102 7.9102 10.4393 10.4393 12.9307 12.9307 13.2892 13.2892 k = 0.2162 0.2004 0.9539 ( 3644 PWs) bands (ev): -31.9525 -31.9525 -13.2275 -13.2275 -12.8515 -12.8515 -12.8504 -12.8504 -0.4919 -0.4919 1.3894 1.3894 3.3652 3.3652 3.3830 3.3830 3.9715 3.9715 4.1719 4.1719 4.2701 4.2701 4.3574 4.3574 4.4279 4.4279 4.8292 4.8292 4.8823 4.8823 4.9694 4.9694 6.4534 6.4534 6.7343 6.7343 6.8949 6.8949 7.7935 7.7935 7.8595 7.8595 10.4119 10.4119 12.9783 12.9783 13.3222 13.3222 k = 0.2230 0.1883 0.9677 ( 3644 PWs) bands (ev): -31.9524 -31.9524 -13.2276 -13.2276 -12.8515 -12.8515 -12.8507 -12.8507 -0.4887 -0.4887 1.3955 1.3955 3.3607 3.3607 3.3777 3.3777 3.9783 3.9783 4.1711 4.1711 4.2865 4.2865 4.3569 4.3569 4.4229 4.4229 4.8287 4.8287 4.8916 4.8916 4.9653 4.9653 6.5000 6.5000 6.7387 6.7387 6.8583 6.8583 7.7700 7.7700 7.8161 7.8161 10.3882 10.3882 13.0287 13.0287 13.3564 13.3564 k = 0.2297 0.1762 0.9815 ( 3644 PWs) bands (ev): -31.9524 -31.9524 -13.2277 -13.2277 -12.8514 -12.8514 -12.8509 -12.8509 -0.4861 -0.4861 1.4002 1.4002 3.3571 3.3571 3.3737 3.3737 3.9842 3.9842 4.1698 4.1698 4.3019 4.3019 4.3551 4.3551 4.4189 4.4189 4.8276 4.8276 4.8995 4.8995 4.9614 4.9614 6.5443 6.5443 6.7412 6.7412 6.8238 6.8238 7.7521 7.7521 7.7811 7.7811 10.3690 10.3690 13.0794 13.0794 13.3916 13.3917 k = 0.2365 0.1642 0.9953 ( 3640 PWs) bands (ev): -31.9524 -31.9524 -13.2277 -13.2277 -12.8513 -12.8513 -12.8511 -12.8511 -0.4842 -0.4842 1.4037 1.4037 3.3545 3.3545 3.3708 3.3708 3.9888 3.9888 4.1683 4.1683 4.3155 4.3155 4.3519 4.3519 4.4158 4.4158 4.8265 4.8265 4.9058 4.9058 4.9580 4.9580 6.5846 6.5846 6.7413 6.7413 6.7926 6.7926 7.7390 7.7390 7.7560 7.7560 10.3548 10.3548 13.1263 13.1263 13.4272 13.4272 k = 0.2432 0.1521 1.0092 ( 3640 PWs) bands (ev): -31.9524 -31.9524 -13.2278 -13.2278 -12.8513 -12.8513 -12.8511 -12.8511 -0.4831 -0.4831 1.4057 1.4057 3.3530 3.3530 3.3690 3.3690 3.9917 3.9917 4.1673 4.1673 4.3266 4.3266 4.3475 4.3475 4.4138 4.4138 4.8256 4.8256 4.9099 4.9099 4.9556 4.9556 6.6171 6.6171 6.7368 6.7368 6.7703 6.7703 7.7299 7.7299 7.7420 7.7420 10.3462 10.3462 13.1621 13.1621 13.4601 13.4603 k = 0.2500 0.1401 1.0230 ( 3640 PWs) bands (ev): -31.9524 -31.9524 -13.2278 -13.2278 -12.8513 -12.8513 -12.8512 -12.8512 -0.4827 -0.4827 1.4064 1.4064 3.3525 3.3525 3.3685 3.3685 3.9927 3.9927 4.1669 4.1669 4.3321 4.3321 4.3443 4.3443 4.4131 4.4131 4.8253 4.8253 4.9114 4.9114 4.9548 4.9548 6.6313 6.6313 6.7315 6.7315 6.7634 6.7634 7.7263 7.7263 7.7379 7.7379 10.3433 10.3433 13.1762 13.1762 13.4742 13.4773 k = 0.2500 0.1401 1.0230 ( 3640 PWs) bands (ev): -31.9524 -31.9524 -13.2278 -13.2278 -12.8513 -12.8513 -12.8512 -12.8512 -0.4827 -0.4827 1.4064 1.4064 3.3525 3.3525 3.3685 3.3685 3.9927 3.9927 4.1669 4.1669 4.3321 4.3321 4.3443 4.3443 4.4131 4.4131 4.8253 4.8253 4.9114 4.9114 4.9548 4.9548 6.6313 6.6313 6.7315 6.7315 6.7634 6.7634 7.7263 7.7263 7.7379 7.7379 10.3433 10.3433 13.1762 13.1762 13.4746 13.4773 k = 0.2647 0.1483 1.0135 ( 3645 PWs) bands (ev): -31.9524 -31.9524 -13.2278 -13.2278 -12.8513 -12.8513 -12.8512 -12.8512 -0.4828 -0.4828 1.4062 1.4062 3.3523 3.3523 3.3689 3.3689 3.9924 3.9924 4.1664 4.1664 4.3297 4.3297 4.3459 4.3459 4.4141 4.4141 4.8258 4.8258 4.9109 4.9109 4.9555 4.9555 6.6271 6.6271 6.7324 6.7324 6.7644 6.7644 7.6901 7.6901 7.7770 7.7770 10.3479 10.3479 13.1713 13.1713 13.4167 13.4167 k = 0.2794 0.1565 1.0041 ( 3648 PWs) bands (ev): -31.9524 -31.9524 -13.2278 -13.2278 -12.8513 -12.8513 -12.8512 -12.8512 -0.4830 -0.4830 1.4056 1.4056 3.3516 3.3516 3.3703 3.3703 3.9915 3.9915 4.1649 4.1649 4.3253 4.3253 4.3480 4.3480 4.4168 4.4168 4.8269 4.8269 4.9100 4.9100 4.9575 4.9575 6.6178 6.6178 6.7330 6.7330 6.7661 6.7661 7.6538 7.6538 7.8226 7.8226 10.3615 10.3615 13.1588 13.1588 13.3520 13.3520 k = 0.2941 0.1648 0.9946 ( 3652 PWs) bands (ev): -31.9524 -31.9524 -13.2278 -13.2278 -12.8513 -12.8513 -12.8512 -12.8512 -0.4833 -0.4833 1.4046 1.4046 3.3510 3.3510 3.3722 3.3722 3.9903 3.9903 4.1624 4.1624 4.3207 4.3207 4.3491 4.3491 4.4211 4.4211 4.8283 4.8283 4.9088 4.9088 4.9604 4.9604 6.6064 6.6064 6.7312 6.7312 6.7674 6.7674 7.6233 7.6233 7.8695 7.8695 10.3838 10.3838 13.1393 13.1393 13.2849 13.2849 k = 0.3088 0.1730 0.9852 ( 3651 PWs) bands (ev): -31.9524 -31.9524 -13.2278 -13.2278 -12.8513 -12.8513 -12.8511 -12.8511 -0.4837 -0.4837 1.4030 1.4030 3.3509 3.3509 3.3743 3.3743 3.9889 3.9889 4.1590 4.1590 4.3163 4.3163 4.3492 4.3492 4.4264 4.4264 4.8297 4.8297 4.9074 4.9074 4.9640 4.9640 6.5928 6.5928 6.7272 6.7272 6.7689 6.7689 7.5989 7.5989 7.9174 7.9174 10.4141 10.4141 13.1112 13.1112 13.2165 13.2165 k = 0.3235 0.1813 0.9758 ( 3651 PWs) bands (ev): -31.9524 -31.9524 -13.2278 -13.2278 -12.8513 -12.8513 -12.8511 -12.8511 -0.4842 -0.4842 1.4009 1.4009 3.3513 3.3513 3.3763 3.3763 3.9873 3.9873 4.1549 4.1549 4.3120 4.3120 4.3487 4.3487 4.4323 4.4323 4.8307 4.8307 4.9060 4.9060 4.9679 4.9679 6.5752 6.5752 6.7233 6.7233 6.7712 6.7712 7.5804 7.5804 7.9658 7.9658 10.4519 10.4519 13.0707 13.0707 13.1480 13.1480 k = 0.3382 0.1895 0.9663 ( 3653 PWs) bands (ev): -31.9524 -31.9524 -13.2277 -13.2277 -12.8513 -12.8513 -12.8510 -12.8510 -0.4846 -0.4846 1.3980 1.3980 3.3524 3.3524 3.3784 3.3784 3.9858 3.9858 4.1503 4.1503 4.3077 4.3077 4.3479 4.3479 4.4383 4.4383 4.8308 4.8308 4.9047 4.9047 4.9718 4.9718 6.5512 6.5512 6.7230 6.7230 6.7745 6.7745 7.5673 7.5673 8.0145 8.0145 10.4965 10.4965 13.0138 13.0138 13.0803 13.0803 k = 0.3529 0.1977 0.9569 ( 3653 PWs) bands (ev): -31.9524 -31.9524 -13.2277 -13.2277 -12.8513 -12.8513 -12.8510 -12.8510 -0.4850 -0.4850 1.3945 1.3945 3.3543 3.3543 3.3803 3.3803 3.9844 3.9844 4.1454 4.1454 4.3033 4.3033 4.3473 4.3473 4.4442 4.4442 4.8301 4.8301 4.9035 4.9035 4.9752 4.9752 6.5199 6.5199 6.7286 6.7286 6.7796 6.7796 7.5585 7.5585 8.0629 8.0629 10.5470 10.5470 12.9397 12.9397 13.0146 13.0146 k = 0.3676 0.2060 0.9474 ( 3653 PWs) bands (ev): -31.9525 -31.9525 -13.2277 -13.2277 -12.8513 -12.8513 -12.8509 -12.8509 -0.4855 -0.4855 1.3903 1.3903 3.3569 3.3569 3.3821 3.3821 3.9832 3.9832 4.1405 4.1405 4.2985 4.2985 4.3470 4.3470 4.4499 4.4499 4.8283 4.8283 4.9023 4.9023 4.9778 4.9778 6.4823 6.4823 6.7389 6.7389 6.7882 6.7882 7.5531 7.5531 8.1108 8.1108 10.6024 10.6024 12.8530 12.8530 12.9517 12.9517 k = 0.3824 0.2142 0.9380 ( 3659 PWs) bands (ev): -31.9525 -31.9525 -13.2276 -13.2276 -12.8513 -12.8513 -12.8508 -12.8508 -0.4859 -0.4859 1.3853 1.3853 3.3604 3.3604 3.3838 3.3838 3.9822 3.9822 4.1357 4.1357 4.2932 4.2932 4.3472 4.3472 4.4552 4.4552 4.8253 4.8253 4.9012 4.9012 4.9792 4.9792 6.4405 6.4405 6.7502 6.7502 6.8038 6.8038 7.5501 7.5501 8.1575 8.1575 10.6616 10.6616 12.7599 12.7599 12.8925 12.8925 k = 0.3971 0.2225 0.9285 ( 3665 PWs) bands (ev): -31.9525 -31.9525 -13.2276 -13.2276 -12.8513 -12.8513 -12.8507 -12.8507 -0.4862 -0.4862 1.3796 1.3796 3.3646 3.3646 3.3854 3.3854 3.9814 3.9814 4.1312 4.1312 4.2874 4.2874 4.3477 4.3477 4.4600 4.4600 4.8213 4.8213 4.9000 4.9000 4.9791 4.9791 6.3967 6.3967 6.7586 6.7586 6.8294 6.8294 7.5489 7.5489 8.2027 8.2027 10.7231 10.7231 12.6659 12.6659 12.8379 12.8379 k = 0.4118 0.2307 0.9191 ( 3665 PWs) bands (ev): -31.9525 -31.9525 -13.2275 -13.2275 -12.8513 -12.8513 -12.8506 -12.8506 -0.4866 -0.4866 1.3731 1.3731 3.3696 3.3696 3.3870 3.3870 3.9809 3.9809 4.1272 4.1272 4.2810 4.2810 4.3486 4.3486 4.4644 4.4644 4.8163 4.8163 4.8986 4.8986 4.9775 4.9775 6.3526 6.3526 6.7641 6.7641 6.8642 6.8642 7.5490 7.5490 8.2459 8.2459 10.7853 10.7853 12.5753 12.5753 12.7887 12.7887 k = 0.4265 0.2389 0.9096 ( 3671 PWs) bands (ev): -31.9525 -31.9525 -13.2275 -13.2275 -12.8513 -12.8513 -12.8505 -12.8505 -0.4869 -0.4869 1.3659 1.3659 3.3751 3.3751 3.3887 3.3887 3.9808 3.9808 4.1238 4.1238 4.2742 4.2742 4.3495 4.3495 4.4682 4.4682 4.8103 4.8103 4.8970 4.8970 4.9743 4.9743 6.3100 6.3100 6.7679 6.7679 6.9058 6.9058 7.5505 7.5505 8.2866 8.2866 10.8460 10.8460 12.4917 12.4917 12.7454 12.7454 k = 0.4412 0.2472 0.9002 ( 3659 PWs) bands (ev): -31.9525 -31.9525 -13.2274 -13.2274 -12.8513 -12.8513 -12.8504 -12.8504 -0.4873 -0.4873 1.3581 1.3581 3.3805 3.3805 3.3912 3.3912 3.9809 3.9809 4.1212 4.1212 4.2670 4.2670 4.3505 4.3505 4.4715 4.4715 4.8035 4.8035 4.8950 4.8950 4.9696 4.9696 6.2699 6.2699 6.7709 6.7709 6.9521 6.9521 7.5538 7.5538 8.3244 8.3244 10.9027 10.9027 12.4182 12.4182 12.7087 12.7087 k = 0.4559 0.2554 0.8908 ( 3653 PWs) bands (ev): -31.9525 -31.9525 -13.2273 -13.2273 -12.8513 -12.8513 -12.8502 -12.8502 -0.4877 -0.4877 1.3496 1.3496 3.3842 3.3842 3.3960 3.3960 3.9812 3.9812 4.1193 4.1193 4.2594 4.2594 4.3513 4.3513 4.4741 4.4741 4.7960 4.7960 4.8924 4.8924 4.9638 4.9638 6.2336 6.2336 6.7734 6.7734 7.0008 7.0008 7.5598 7.5598 8.3588 8.3588 10.9524 10.9524 12.3581 12.3581 12.6791 12.6791 k = 0.4706 0.2636 0.8813 ( 3659 PWs) bands (ev): -31.9525 -31.9525 -13.2273 -13.2273 -12.8513 -12.8513 -12.8501 -12.8501 -0.4881 -0.4881 1.3406 1.3406 3.3858 3.3858 3.4036 3.4036 3.9817 3.9817 4.1181 4.1181 4.2515 4.2515 4.3516 4.3516 4.4761 4.4761 4.7878 4.7878 4.8888 4.8888 4.9571 4.9571 6.2018 6.2018 6.7757 6.7757 7.0495 7.0495 7.5702 7.5702 8.3893 8.3893 10.9920 10.9920 12.3147 12.3147 12.6570 12.6570 k = 0.4853 0.2719 0.8719 ( 3664 PWs) bands (ev): -31.9526 -31.9526 -13.2272 -13.2272 -12.8513 -12.8513 -12.8500 -12.8500 -0.4887 -0.4887 1.3313 1.3313 3.3862 3.3862 3.4128 3.4128 3.9822 3.9822 4.1177 4.1177 4.2433 4.2433 4.3513 4.3513 4.4774 4.4774 4.7790 4.7790 4.8841 4.8841 4.9502 4.9502 6.1751 6.1751 6.7779 6.7779 7.0947 7.0947 7.5874 7.5874 8.4157 8.4157 11.0185 11.0185 12.2908 12.2908 12.6426 12.6426 k = 0.5000 0.2801 0.8624 ( 3670 PWs) bands (ev): -31.9526 -31.9526 -13.2271 -13.2271 -12.8513 -12.8513 -12.8498 -12.8498 -0.4895 -0.4895 1.3216 1.3216 3.3859 3.3859 3.4233 3.4233 3.9826 3.9826 4.1180 4.1180 4.2348 4.2348 4.3504 4.3504 4.4781 4.4781 4.7697 4.7697 4.8780 4.8780 4.9436 4.9436 6.1541 6.1541 6.7802 6.7802 7.1329 7.1329 7.6144 7.6144 8.4377 8.4377 11.0299 11.0299 12.2881 12.2881 12.6362 12.6362 k = 0.5000 0.2801 0.8624 ( 3670 PWs) bands (ev): -31.9526 -31.9526 -13.2271 -13.2271 -12.8513 -12.8513 -12.8498 -12.8498 -0.4895 -0.4895 1.3216 1.3216 3.3859 3.3859 3.4233 3.4233 3.9826 3.9826 4.1180 4.1180 4.2348 4.2348 4.3504 4.3504 4.4781 4.4781 4.7697 4.7697 4.8780 4.8780 4.9436 4.9436 6.1541 6.1541 6.7802 6.7802 7.1329 7.1329 7.6144 7.6144 8.4377 8.4377 11.0299 11.0299 12.2881 12.2881 12.6362 12.6362 k = 0.5000 0.2801 0.8428 ( 3658 PWs) bands (ev): -31.9526 -31.9526 -13.2269 -13.2269 -12.8512 -12.8512 -12.8494 -12.8494 -0.4916 -0.4916 1.3001 1.3001 3.3845 3.3845 3.4474 3.4474 3.9832 3.9832 4.1190 4.1190 4.2166 4.2166 4.3475 4.3475 4.4794 4.4794 4.7496 4.7496 4.8617 4.8617 4.9325 4.9325 6.1181 6.1181 6.7854 6.7854 7.2034 7.2034 7.6854 7.6854 8.4808 8.4808 11.0383 11.0383 12.3011 12.3011 12.6310 12.6310 k = 0.5000 0.2801 0.8232 ( 3662 PWs) bands (ev): -31.9526 -31.9526 -13.2267 -13.2267 -12.8512 -12.8512 -12.8490 -12.8490 -0.4940 -0.4940 1.2765 1.2765 3.3830 3.3830 3.4740 3.4740 3.9833 3.9833 4.1198 4.1198 4.1976 4.1976 4.3435 4.3435 4.4807 4.4807 4.7282 4.7282 4.8415 4.8415 4.9247 4.9247 6.0852 6.0852 6.7913 6.7913 7.2756 7.2756 7.7615 7.7615 8.5281 8.5281 11.0483 11.0483 12.3054 12.3054 12.6257 12.6257 k = 0.5000 0.2801 0.8036 ( 3662 PWs) bands (ev): -31.9527 -31.9527 -13.2265 -13.2265 -12.8511 -12.8511 -12.8486 -12.8486 -0.4968 -0.4968 1.2509 1.2509 3.3814 3.3814 3.5026 3.5026 3.9826 3.9826 4.1200 4.1200 4.1781 4.1781 4.3386 4.3386 4.4821 4.4821 4.7058 4.7058 4.8193 4.8193 4.9192 4.9192 6.0560 6.0560 6.7979 6.7979 7.3494 7.3494 7.8423 7.8423 8.5794 8.5794 11.0600 11.0600 12.2997 12.2997 12.6203 12.6203 k = 0.5000 0.2801 0.7840 ( 3666 PWs) bands (ev): -31.9527 -31.9527 -13.2263 -13.2263 -12.8511 -12.8511 -12.8481 -12.8481 -0.5000 -0.5000 1.2233 1.2233 3.3799 3.3799 3.5328 3.5328 3.9811 3.9811 4.1195 4.1195 4.1586 4.1586 4.3328 4.3328 4.4833 4.4833 4.6828 4.6828 4.7968 4.7968 4.9152 4.9152 6.0308 6.0308 6.8052 6.8052 7.4246 7.4246 7.9270 7.9270 8.6346 8.6346 11.0738 11.0738 12.2833 12.2833 12.6149 12.6149 k = 0.5000 0.2801 0.7644 ( 3664 PWs) bands (ev): -31.9528 -31.9528 -13.2260 -13.2260 -12.8510 -12.8510 -12.8476 -12.8476 -0.5037 -0.5037 1.1938 1.1938 3.3786 3.3786 3.5643 3.5643 3.9786 3.9786 4.1174 4.1174 4.1403 4.1403 4.3259 4.3259 4.4843 4.4843 4.6594 4.6594 4.7751 4.7751 4.9120 4.9120 6.0099 6.0099 6.8133 6.8133 7.5011 7.5011 8.0152 8.0152 8.6934 8.6934 11.0898 11.0898 12.2569 12.2569 12.6094 12.6094 k = 0.5000 0.2801 0.7448 ( 3660 PWs) bands (ev): -31.9528 -31.9528 -13.2257 -13.2257 -12.8509 -12.8509 -12.8470 -12.8470 -0.5078 -0.5078 1.1627 1.1627 3.3774 3.3774 3.5961 3.5961 3.9751 3.9751 4.1114 4.1114 4.1259 4.1259 4.3181 4.3181 4.4848 4.4848 4.6361 4.6361 4.7554 4.7554 4.9096 4.9096 5.9936 5.9936 6.8222 6.8222 7.5788 7.5788 8.1063 8.1063 8.7557 8.7557 11.1082 11.1082 12.2217 12.2217 12.6040 12.6040 k = 0.5000 0.2801 0.7252 ( 3656 PWs) bands (ev): -31.9529 -31.9529 -13.2254 -13.2254 -12.8509 -12.8509 -12.8464 -12.8464 -0.5125 -0.5125 1.1300 1.1300 3.3764 3.3764 3.6272 3.6272 3.9708 3.9708 4.0988 4.0988 4.1186 4.1186 4.3092 4.3092 4.4846 4.4846 4.6132 4.6132 4.7382 4.7382 4.9077 4.9077 5.9822 5.9822 6.8319 6.8319 7.6575 7.6575 8.1997 8.1997 8.8213 8.8213 11.1293 11.1293 12.1793 12.1793 12.5984 12.5984 k = 0.5000 0.2801 0.7056 ( 3652 PWs) bands (ev): -31.9530 -31.9530 -13.2251 -13.2251 -12.8508 -12.8508 -12.8458 -12.8458 -0.5177 -0.5177 1.0959 1.0959 3.3757 3.3757 3.6560 3.6560 3.9662 3.9662 4.0848 4.0848 4.1135 4.1135 4.2993 4.2993 4.4837 4.4837 4.5909 4.5909 4.7244 4.7244 4.9063 4.9063 5.9758 5.9758 6.8424 6.8424 7.7370 7.7370 8.2949 8.2949 8.8900 8.8900 11.1533 11.1533 12.1312 12.1312 12.5927 12.5927 k = 0.5000 0.2801 0.6860 ( 3656 PWs) bands (ev): -31.9530 -31.9530 -13.2247 -13.2247 -12.8507 -12.8507 -12.8451 -12.8451 -0.5235 -0.5235 1.0605 1.0605 3.3752 3.3752 3.6803 3.6803 3.9626 3.9626 4.0724 4.0724 4.1083 4.1083 4.2882 4.2882 4.4824 4.4824 4.5696 4.5696 4.7141 4.7141 4.9056 4.9056 5.9746 5.9746 6.8537 6.8537 7.8171 7.8171 8.3914 8.3914 8.9617 8.9617 11.1805 11.1805 12.0791 12.0791 12.5864 12.5864 k = 0.5000 0.2801 0.6664 ( 3650 PWs) bands (ev): -31.9531 -31.9531 -13.2244 -13.2244 -12.8506 -12.8506 -12.8445 -12.8445 -0.5299 -0.5299 1.0240 1.0240 3.3750 3.3750 3.6974 3.6974 3.9613 3.9613 4.0625 4.0625 4.1032 4.1032 4.2762 4.2762 4.4809 4.4809 4.5498 4.5498 4.7074 4.7074 4.9054 4.9054 5.9788 5.9788 6.8660 6.8660 7.8976 7.8976 8.4888 8.4888 9.0361 9.0361 11.2111 11.2111 12.0241 12.0241 12.5794 12.5794 k = 0.5000 0.2801 0.6468 ( 3646 PWs) bands (ev): -31.9531 -31.9531 -13.2240 -13.2240 -12.8505 -12.8505 -12.8437 -12.8437 -0.5369 -0.5369 0.9866 0.9866 3.3751 3.3751 3.7050 3.7050 3.9624 3.9624 4.0549 4.0549 4.0995 4.0995 4.2635 4.2635 4.4797 4.4797 4.5316 4.5316 4.7041 4.7041 4.9061 4.9061 5.9884 5.9884 6.8791 6.8791 7.9783 7.9783 8.5865 8.5865 9.1132 9.1132 11.2455 11.2455 11.9676 11.9677 12.5712 12.5712 k = 0.5000 0.2801 0.6272 ( 3654 PWs) bands (ev): -31.9532 -31.9532 -13.2237 -13.2237 -12.8504 -12.8504 -12.8430 -12.8430 -0.5445 -0.5445 0.9483 0.9483 3.3755 3.3755 3.7024 3.7024 3.9634 3.9634 4.0493 4.0493 4.0999 4.0999 4.2510 4.2510 4.4790 4.4790 4.5158 4.5158 4.7036 4.7036 4.9074 4.9074 6.0034 6.0034 6.8931 6.8931 8.0588 8.0588 8.6841 8.6841 9.1928 9.1928 11.2838 11.2838 11.9107 11.9107 12.5610 12.5610 k = 0.5000 0.2801 0.6076 ( 3650 PWs) bands (ev): -31.9533 -31.9533 -13.2233 -13.2233 -12.8503 -12.8503 -12.8423 -12.8423 -0.5526 -0.5526 0.9095 0.9095 3.3761 3.3761 3.6907 3.6907 3.9607 3.9607 4.0435 4.0435 4.1069 4.1069 4.2409 4.2409 4.4787 4.4787 4.5032 4.5032 4.7056 4.7056 4.9098 4.9098 6.0239 6.0239 6.9082 6.9082 8.1389 8.1389 8.7811 8.7811 9.2747 9.2747 11.3264 11.3264 11.8543 11.8543 12.5481 12.5481 k = 0.5000 0.2801 0.5880 ( 3650 PWs) bands (ev): -31.9534 -31.9534 -13.2229 -13.2229 -12.8502 -12.8502 -12.8415 -12.8415 -0.5614 -0.5614 0.8701 0.8701 3.3772 3.3772 3.6721 3.6721 3.9525 3.9525 4.0362 4.0362 4.1166 4.1166 4.2379 4.2379 4.4760 4.4760 4.4970 4.4970 4.7095 4.7095 4.9132 4.9132 6.0496 6.0496 6.9243 6.9243 8.2182 8.2182 8.8771 8.8771 9.3588 9.3588 11.3734 11.3734 11.7993 11.7993 12.5314 12.5314 k = 0.5000 0.2801 0.5684 ( 3648 PWs) bands (ev): -31.9534 -31.9534 -13.2225 -13.2225 -12.8501 -12.8501 -12.8407 -12.8407 -0.5707 -0.5707 0.8305 0.8305 3.3784 3.3784 3.6486 3.6486 3.9394 3.9394 4.0277 4.0277 4.1198 4.1198 4.2486 4.2486 4.4697 4.4697 4.4990 4.4990 4.7149 4.7149 4.9178 4.9178 6.0805 6.0805 6.9414 6.9414 8.2964 8.2964 8.9717 8.9717 9.4450 9.4450 11.4251 11.4251 11.7467 11.7467 12.5094 12.5094 k = 0.5000 0.2801 0.5488 ( 3642 PWs) bands (ev): -31.9535 -31.9535 -13.2221 -13.2221 -12.8500 -12.8500 -12.8399 -12.8399 -0.5806 -0.5806 0.7907 0.7907 3.3798 3.3798 3.6219 3.6219 3.9226 3.9226 4.0184 4.0184 4.1122 4.1122 4.2740 4.2740 4.4626 4.4626 4.5064 4.5064 4.7217 4.7217 4.9238 4.9238 6.1165 6.1165 6.9597 6.9597 8.3729 8.3729 9.0645 9.0645 9.5332 9.5332 11.4816 11.4816 11.6973 11.6973 12.4808 12.4808 k = 0.5000 0.2801 0.5292 ( 3636 PWs) bands (ev): -31.9536 -31.9536 -13.2217 -13.2217 -12.8499 -12.8499 -12.8390 -12.8390 -0.5909 -0.5909 0.7509 0.7509 3.3813 3.3813 3.5931 3.5931 3.9030 3.9030 4.0087 4.0087 4.0971 4.0971 4.3082 4.3082 4.4567 4.4567 4.5179 4.5179 4.7297 4.7297 4.9312 4.9312 6.1574 6.1574 6.9791 6.9791 8.4473 8.4473 9.1551 9.1551 9.6231 9.6231 11.5426 11.5426 11.6524 11.6524 12.4440 12.4440 k = 0.5000 0.2801 0.5096 ( 3632 PWs) bands (ev): -31.9536 -31.9536 -13.2212 -13.2212 -12.8498 -12.8498 -12.8382 -12.8382 -0.6018 -0.6018 0.7113 0.7113 3.3827 3.3827 3.5632 3.5632 3.8816 3.8816 3.9985 3.9985 4.0782 4.0782 4.3449 4.3449 4.4525 4.4525 4.5334 4.5334 4.7391 4.7391 4.9402 4.9402 6.2030 6.2030 6.9998 6.9998 8.5191 8.5191 9.2433 9.2433 9.7147 9.7147 11.5966 11.5966 11.6243 11.6243 12.3977 12.3977 k = 0.5000 0.2801 0.4900 ( 3632 PWs) bands (ev): -31.9537 -31.9537 -13.2208 -13.2208 -12.8496 -12.8496 -12.8373 -12.8373 -0.6131 -0.6131 0.6719 0.6719 3.3839 3.3839 3.5330 3.5330 3.8587 3.8587 3.9877 3.9877 4.0578 4.0578 4.3801 4.3801 4.4500 4.4500 4.5530 4.5530 4.7504 4.7504 4.9509 4.9509 6.2531 6.2531 7.0218 7.0218 8.5876 8.5876 9.3289 9.3289 9.8079 9.8079 11.5720 11.5720 11.6853 11.6853 12.3412 12.3412 k = 0.5000 0.2801 0.4704 ( 3634 PWs) bands (ev): -31.9538 -31.9538 -13.2204 -13.2204 -12.8495 -12.8495 -12.8365 -12.8365 -0.6248 -0.6248 0.6330 0.6330 3.3842 3.3842 3.5034 3.5034 3.8351 3.8351 3.9758 3.9758 4.0374 4.0374 4.4110 4.4110 4.4494 4.4494 4.5763 4.5763 4.7647 4.7647 4.9636 4.9636 6.3074 6.3074 7.0452 7.0452 8.6524 8.6524 9.4116 9.4116 9.9024 9.9024 11.5432 11.5432 11.7619 11.7619 12.2745 12.2745 k = 0.5000 0.2801 0.4508 ( 3636 PWs) bands (ev): -31.9539 -31.9539 -13.2200 -13.2200 -12.8494 -12.8494 -12.8357 -12.8357 -0.6368 -0.6368 0.5947 0.5947 3.3828 3.3828 3.4757 3.4757 3.8111 3.8111 3.9626 3.9626 4.0178 4.0178 4.4356 4.4356 4.4517 4.4517 4.6014 4.6014 4.7830 4.7830 4.9783 4.9783 6.3657 6.3657 7.0701 7.0701 8.7128 8.7128 9.4914 9.4914 9.9982 9.9982 11.5206 11.5206 11.8440 11.8440 12.1981 12.1981 k = 0.5000 0.2801 0.4312 ( 3636 PWs) bands (ev): -31.9539 -31.9539 -13.2196 -13.2196 -12.8493 -12.8493 -12.8348 -12.8348 -0.6490 -0.6490 0.5571 0.5571 3.3773 3.3773 3.4523 3.4523 3.7869 3.7869 3.9477 3.9477 3.9998 3.9998 4.4478 4.4478 4.4633 4.4633 4.6254 4.6254 4.8067 4.8067 4.9955 4.9955 6.4278 6.4278 7.0965 7.0965 8.7683 8.7683 9.5683 9.5683 10.0951 10.0951 11.5053 11.5053 11.9311 11.9311 12.1134 12.1134 k = 0.5000 0.2801 0.4116 ( 3640 PWs) bands (ev): -31.9540 -31.9540 -13.2192 -13.2192 -12.8492 -12.8492 -12.8340 -12.8340 -0.6615 -0.6615 0.5203 0.5203 3.3647 3.3647 3.4366 3.4366 3.7628 3.7628 3.9310 3.9310 3.9838 3.9838 4.4525 4.4525 4.4801 4.4801 4.6457 4.6457 4.8356 4.8356 5.0158 5.0158 6.4935 6.4935 7.1246 7.1246 8.8184 8.8184 9.6422 9.6422 10.1929 10.1929 11.4978 11.4978 12.0137 12.0137 12.0306 12.0306 k = 0.5000 0.2801 0.3920 ( 3640 PWs) bands (ev): -31.9541 -31.9541 -13.2188 -13.2188 -12.8490 -12.8490 -12.8332 -12.8332 -0.6740 -0.6740 0.4844 0.4844 3.3445 3.3445 3.4291 3.4291 3.7392 3.7392 3.9130 3.9130 3.9697 3.9697 4.4571 4.4571 4.4957 4.4957 4.6614 4.6614 4.8683 4.8683 5.0400 5.0400 6.5623 6.5623 7.1543 7.1543 8.8627 8.8627 9.7132 9.7132 10.2916 10.2916 11.4984 11.4984 11.9223 11.9223 12.1202 12.1202 k = 0.5000 0.2801 0.3724 ( 3642 PWs) bands (ev): -31.9542 -31.9542 -13.2184 -13.2184 -12.8489 -12.8489 -12.8324 -12.8324 -0.6867 -0.6867 0.4497 0.4497 3.3199 3.3199 3.4268 3.4268 3.7161 3.7161 3.8944 3.8944 3.9569 3.9569 4.4625 4.4625 4.5100 4.5100 4.6731 4.6731 4.9018 4.9018 5.0691 5.0691 6.6341 6.6341 7.1859 7.1859 8.9008 8.9008 9.7815 9.7815 10.3907 10.3907 11.5071 11.5071 11.8199 11.8199 12.2204 12.2204 k = 0.5000 0.2801 0.3528 ( 3638 PWs) bands (ev): -31.9542 -31.9542 -13.2180 -13.2180 -12.8487 -12.8487 -12.8316 -12.8316 -0.6992 -0.6992 0.4161 0.4161 3.2937 3.2937 3.4270 3.4270 3.6937 3.6937 3.8758 3.8758 3.9450 3.9450 4.4685 4.4685 4.5231 4.5231 4.6817 4.6817 4.9334 4.9334 5.1037 5.1037 6.7085 6.7085 7.2192 7.2192 8.9326 8.9326 9.8472 9.8472 10.4903 10.4903 11.5234 11.5234 11.7145 11.7145 12.3242 12.3242 k = 0.5000 0.2801 0.3332 ( 3640 PWs) bands (ev): -31.9543 -31.9543 -13.2177 -13.2177 -12.8486 -12.8486 -12.8308 -12.8308 -0.7117 -0.7117 0.3837 0.3837 3.2673 3.2673 3.4282 3.4282 3.6722 3.6722 3.8576 3.8576 3.9338 3.9338 4.4751 4.4751 4.5354 4.5354 4.6881 4.6881 4.9615 4.9615 5.1436 5.1436 6.7852 6.7852 7.2543 7.2543 8.9582 8.9582 9.9104 9.9104 10.5899 10.5899 11.5436 11.5436 11.6100 11.6100 12.4308 12.4308 k = 0.5000 0.2801 0.3136 ( 3640 PWs) bands (ev): -31.9543 -31.9543 -13.2173 -13.2173 -12.8485 -12.8485 -12.8301 -12.8301 -0.7240 -0.7240 0.3527 0.3527 3.2413 3.2413 3.4298 3.4298 3.6517 3.6517 3.8402 3.8402 3.9230 3.9230 4.4821 4.4821 4.5472 4.5472 4.6931 4.6931 4.9860 4.9860 5.1875 5.1875 6.8639 6.8639 7.2913 7.2913 8.9777 8.9777 9.9713 9.9713 10.6893 10.6893 11.4897 11.4897 11.5846 11.5846 12.5387 12.5387 k = 0.5000 0.2801 0.2940 ( 3640 PWs) bands (ev): -31.9544 -31.9544 -13.2170 -13.2170 -12.8484 -12.8484 -12.8294 -12.8294 -0.7360 -0.7360 0.3232 0.3232 3.2163 3.2163 3.4315 3.4315 3.6323 3.6323 3.8238 3.8238 3.9125 3.9125 4.4893 4.4893 4.5583 4.5583 4.6971 4.6971 5.0074 5.0074 5.2339 5.2339 6.9440 6.9440 7.3301 7.3301 8.9915 8.9915 10.0301 10.0301 10.7882 10.7882 11.3817 11.3817 11.6173 11.6173 12.6043 12.6043 k = 0.5000 0.2801 0.2744 ( 3628 PWs) bands (ev): -31.9545 -31.9545 -13.2166 -13.2166 -12.8482 -12.8482 -12.8286 -12.8286 -0.7477 -0.7477 0.2952 0.2952 3.1924 3.1924 3.4330 3.4330 3.6142 3.6142 3.8087 3.8087 3.9023 3.9023 4.4966 4.4966 4.5691 4.5691 4.7003 4.7003 5.0264 5.0264 5.2812 5.2812 7.0252 7.0252 7.3705 7.3705 9.0000 9.0000 10.0869 10.0869 10.8862 10.8862 11.2722 11.2722 11.6534 11.6534 12.5276 12.5276 k = 0.5000 0.2801 0.2548 ( 3628 PWs) bands (ev): -31.9545 -31.9545 -13.2163 -13.2163 -12.8481 -12.8481 -12.8280 -12.8280 -0.7589 -0.7589 0.2688 0.2688 3.1697 3.1697 3.4341 3.4341 3.5974 3.5974 3.7950 3.7950 3.8923 3.8923 4.5037 4.5037 4.5794 4.5794 4.7031 4.7031 5.0435 5.0435 5.3282 5.3282 7.1070 7.1070 7.4125 7.4125 9.0039 9.0039 10.1417 10.1417 10.9827 10.9827 11.1637 11.1637 11.6872 11.6872 12.4455 12.4455 k = 0.5000 0.2801 0.2352 ( 3636 PWs) bands (ev): -31.9546 -31.9546 -13.2160 -13.2160 -12.8480 -12.8480 -12.8274 -12.8274 -0.7696 -0.7696 0.2441 0.2441 3.1484 3.1484 3.4347 3.4347 3.5820 3.5820 3.7826 3.7826 3.8826 3.8826 4.5106 4.5106 4.5893 4.5893 4.7054 4.7054 5.0589 5.0589 5.3738 5.3738 7.1888 7.1888 7.4558 7.4558 9.0037 9.0037 10.1947 10.1947 11.0527 11.0527 11.0817 11.0817 11.7120 11.7120 12.3655 12.3655 k = 0.5000 0.2801 0.2156 ( 3652 PWs) bands (ev): -31.9546 -31.9546 -13.2158 -13.2158 -12.8479 -12.8479 -12.8268 -12.8268 -0.7798 -0.7798 0.2211 0.2211 3.1286 3.1286 3.4347 3.4347 3.5681 3.5681 3.7718 3.7718 3.8731 3.8731 4.5170 4.5170 4.5987 4.5987 4.7075 4.7075 5.0729 5.0729 5.4174 5.4174 7.2699 7.2699 7.5001 7.5001 9.0002 9.0002 10.2458 10.2458 10.9517 10.9517 11.1710 11.1710 11.7199 11.7199 12.2883 12.2883 k = 0.5000 0.2801 0.1960 ( 3654 PWs) bands (ev): -31.9547 -31.9547 -13.2155 -13.2155 -12.8478 -12.8478 -12.8263 -12.8263 -0.7894 -0.7894 0.2000 0.2000 3.1103 3.1103 3.4340 3.4340 3.5557 3.5557 3.7626 3.7626 3.8640 3.8640 4.5231 4.5231 4.6078 4.6078 4.7094 4.7094 5.0858 5.0858 5.4585 5.4585 7.3497 7.3497 7.5449 7.5449 8.9939 8.9939 10.2950 10.2950 10.8515 10.8515 11.2603 11.2603 11.7047 11.7047 12.2144 12.2144 k = 0.5000 0.2801 0.1764 ( 3656 PWs) bands (ev): -31.9547 -31.9547 -13.2153 -13.2153 -12.8478 -12.8478 -12.8258 -12.8258 -0.7982 -0.7982 0.1806 0.1806 3.0937 3.0937 3.4327 3.4327 3.5449 3.5449 3.7548 3.7548 3.8553 3.8553 4.5285 4.5285 4.6163 4.6163 4.7110 4.7110 5.0974 5.0974 5.4965 5.4965 7.4272 7.4272 7.5897 7.5897 8.9855 8.9855 10.3420 10.3420 10.7556 10.7556 11.3457 11.3457 11.6663 11.6663 12.1438 12.1438 k = 0.5000 0.2801 0.1568 ( 3660 PWs) bands (ev): -31.9548 -31.9548 -13.2151 -13.2151 -12.8477 -12.8477 -12.8254 -12.8254 -0.8063 -0.8063 0.1632 0.1632 3.0786 3.0786 3.4309 3.4309 3.5356 3.5356 3.7486 3.7486 3.8470 3.8470 4.5335 4.5335 4.6244 4.6244 4.7125 4.7125 5.1079 5.1079 5.5312 5.5312 7.5016 7.5016 7.6338 7.6338 8.9756 8.9756 10.3866 10.3866 10.6654 10.6654 11.4260 11.4260 11.6112 11.6112 12.0772 12.0772 k = 0.5000 0.2801 0.1372 ( 3660 PWs) bands (ev): -31.9548 -31.9548 -13.2149 -13.2149 -12.8476 -12.8476 -12.8249 -12.8249 -0.8135 -0.8135 0.1478 0.1478 3.0653 3.0653 3.4286 3.4286 3.5278 3.5278 3.7437 3.7437 3.8392 3.8392 4.5378 4.5378 4.6318 4.6318 4.7138 4.7138 5.1172 5.1172 5.5622 5.5622 7.5718 7.5718 7.6764 7.6764 8.9648 8.9648 10.4283 10.4283 10.5819 10.5819 11.4972 11.4972 11.5509 11.5509 12.0154 12.0154 k = 0.5000 0.2801 0.1176 ( 3664 PWs) bands (ev): -31.9548 -31.9548 -13.2147 -13.2147 -12.8476 -12.8476 -12.8246 -12.8246 -0.8199 -0.8199 0.1343 0.1343 3.0537 3.0537 3.4260 3.4260 3.5214 3.5214 3.7400 3.7400 3.8320 3.8320 4.5415 4.5415 4.6385 4.6385 4.7149 4.7149 5.1253 5.1253 5.5894 5.5894 7.6366 7.6366 7.7167 7.7167 8.9537 8.9537 10.4646 10.4646 10.5082 10.5082 11.4764 11.4764 11.5742 11.5742 11.9591 11.9591 k = 0.5000 0.2801 0.0980 ( 3668 PWs) bands (ev): -31.9548 -31.9548 -13.2146 -13.2146 -12.8475 -12.8475 -12.8243 -12.8243 -0.8254 -0.8254 0.1228 0.1228 3.0438 3.0438 3.4234 3.4234 3.5162 3.5162 3.7375 3.7375 3.8255 3.8255 4.5446 4.5446 4.6444 4.6444 4.7158 4.7158 5.1322 5.1322 5.6126 5.6126 7.6947 7.6947 7.7535 7.7535 8.9429 8.9429 10.4357 10.4357 10.5049 10.5049 11.4153 11.4153 11.6332 11.6332 11.9093 11.9093 k = 0.5000 0.2801 0.0784 ( 3670 PWs) bands (ev): -31.9549 -31.9549 -13.2145 -13.2145 -12.8475 -12.8475 -12.8240 -12.8240 -0.8299 -0.8299 0.1134 0.1134 3.0357 3.0357 3.4209 3.4209 3.5121 3.5121 3.7359 3.7359 3.8199 3.8199 4.5471 4.5471 4.6495 4.6495 4.7165 4.7165 5.1379 5.1379 5.6318 5.6318 7.7446 7.7446 7.7860 7.7860 8.9329 8.9329 10.3795 10.3795 10.5341 10.5341 11.3603 11.3603 11.6839 11.6839 11.8671 11.8671 k = 0.5000 0.2801 0.0588 ( 3666 PWs) bands (ev): -31.9549 -31.9549 -13.2144 -13.2144 -12.8474 -12.8474 -12.8238 -12.8238 -0.8335 -0.8335 0.1061 0.1061 3.0294 3.0294 3.4188 3.4188 3.5090 3.5090 3.7350 3.7350 3.8152 3.8152 4.5490 4.5490 4.6535 4.6535 4.7171 4.7171 5.1424 5.1424 5.6468 5.6468 7.7847 7.7847 7.8132 7.8132 8.9243 8.9243 10.3338 10.3338 10.5587 10.5587 11.3149 11.3149 11.7239 11.7239 11.8340 11.8340 k = 0.5000 0.2801 0.0392 ( 3666 PWs) bands (ev): -31.9549 -31.9549 -13.2143 -13.2143 -12.8474 -12.8474 -12.8237 -12.8237 -0.8360 -0.8360 0.1008 0.1008 3.0249 3.0249 3.4171 3.4171 3.5069 3.5069 3.7345 3.7345 3.8118 3.8118 4.5504 4.5504 4.6565 4.6565 4.7174 4.7174 5.1456 5.1456 5.6575 5.6575 7.8136 7.8136 7.8343 7.8343 8.9177 8.9177 10.3002 10.3002 10.5771 10.5771 11.2810 11.2810 11.7503 11.7503 11.8125 11.8125 k = 0.5000 0.2801 0.0196 ( 3666 PWs) bands (ev): -31.9549 -31.9549 -13.2143 -13.2143 -12.8474 -12.8474 -12.8236 -12.8236 -0.8376 -0.8376 0.0977 0.0977 3.0222 3.0222 3.4161 3.4161 3.5056 3.5056 3.7344 3.7344 3.8096 3.8096 4.5512 4.5512 4.6583 4.6583 4.7177 4.7177 5.1475 5.1475 5.6639 5.6639 7.8307 7.8307 7.8481 7.8481 8.9135 8.9135 10.2796 10.2796 10.5885 10.5885 11.2602 11.2602 11.7608 11.7608 11.8050 11.8050 k = 0.5000 0.2801-0.0000 ( 3670 PWs) bands (ev): -31.9549 -31.9549 -13.2143 -13.2143 -12.8474 -12.8474 -12.8236 -12.8236 -0.8381 -0.8381 0.0966 0.0966 3.0213 3.0213 3.4157 3.4157 3.5052 3.5052 3.7343 3.7343 3.8089 3.8089 4.5514 4.5514 4.6589 4.6589 4.7177 4.7177 5.1481 5.1481 5.6661 5.6661 7.8362 7.8362 7.8530 7.8530 8.9120 8.9120 10.2727 10.2727 10.5924 10.5924 11.2532 11.2532 11.7619 11.7619 11.8049 11.8049 k = 0.0000 0.0000 1.0230 ( 3668 PWs) bands (ev): -31.9524 -31.9524 -13.2279 -13.2279 -12.8516 -12.8516 -12.8510 -12.8510 -0.4828 -0.4828 1.4071 1.4071 3.3231 3.3231 3.3961 3.3961 3.9748 3.9748 4.1108 4.1108 4.3202 4.3202 4.3517 4.3517 4.4752 4.4752 4.8559 4.8559 4.9121 4.9121 5.0429 5.0429 6.4570 6.4570 6.6992 6.6992 6.7711 6.7711 7.3107 7.3107 8.2638 8.2638 11.0030 11.0030 12.1503 12.1503 12.6601 12.6601 k = 0.0167 0.0093 1.0230 ( 3660 PWs) bands (ev): -31.9524 -31.9524 -13.2278 -13.2278 -12.8516 -12.8516 -12.8510 -12.8510 -0.4828 -0.4828 1.4071 1.4071 3.3233 3.3233 3.3960 3.3960 3.9750 3.9750 4.1113 4.1113 4.3200 4.3200 4.3518 4.3518 4.4747 4.4747 4.8557 4.8557 4.9122 4.9122 5.0417 5.0417 6.4589 6.4589 6.6996 6.6996 6.7711 6.7711 7.3128 7.3128 8.2605 8.2605 10.9908 10.9908 12.1672 12.1672 12.6654 12.6654 k = 0.0333 0.0187 1.0230 ( 3660 PWs) bands (ev): -31.9524 -31.9524 -13.2278 -13.2278 -12.8516 -12.8516 -12.8510 -12.8510 -0.4828 -0.4828 1.4071 1.4071 3.3238 3.3238 3.3954 3.3954 3.9757 3.9757 4.1127 4.1127 4.3195 4.3195 4.3522 4.3522 4.4733 4.4733 4.8550 4.8550 4.9122 4.9122 5.0381 5.0381 6.4647 6.4647 6.7007 6.7007 6.7709 6.7709 7.3189 7.3189 8.2505 8.2505 10.9563 10.9563 12.2154 12.2154 12.6811 12.6811 k = 0.0500 0.0280 1.0230 ( 3668 PWs) bands (ev): -31.9524 -31.9524 -13.2279 -13.2279 -12.8516 -12.8516 -12.8510 -12.8510 -0.4828 -0.4828 1.4070 1.4070 3.3247 3.3247 3.3946 3.3946 3.9767 3.9767 4.1152 4.1152 4.3187 4.3187 4.3527 4.3527 4.4709 4.4709 4.8540 4.8540 4.9122 4.9122 5.0326 5.0326 6.4740 6.4740 6.7024 6.7024 6.7706 6.7706 7.3291 7.3291 8.2341 8.2341 10.9050 10.9050 12.2896 12.2896 12.7069 12.7069 k = 0.0667 0.0374 1.0230 ( 3656 PWs) bands (ev): -31.9524 -31.9524 -13.2278 -13.2278 -12.8516 -12.8516 -12.8510 -12.8510 -0.4828 -0.4828 1.4070 1.4070 3.3261 3.3261 3.3934 3.3934 3.9780 3.9780 4.1186 4.1186 4.3179 4.3179 4.3534 4.3534 4.4675 4.4675 4.8525 4.8525 4.9121 4.9121 5.0253 5.0253 6.4863 6.4863 6.7047 6.7047 6.7703 6.7703 7.3433 7.3433 8.2117 8.2117 10.8430 10.8430 12.3833 12.3833 12.7424 12.7424 k = 0.0833 0.0467 1.0230 ( 3648 PWs) bands (ev): -31.9524 -31.9524 -13.2278 -13.2278 -12.8515 -12.8515 -12.8510 -12.8510 -0.4828 -0.4828 1.4070 1.4070 3.3277 3.3277 3.3919 3.3919 3.9796 3.9796 4.1228 4.1228 4.3171 4.3171 4.3540 4.3540 4.4633 4.4633 4.8507 4.8507 4.9120 4.9120 5.0168 5.0168 6.5012 6.5012 6.7075 6.7075 6.7698 6.7698 7.3615 7.3615 8.1837 8.1837 10.7754 10.7754 12.4909 12.4909 12.7868 12.7868 k = 0.1000 0.0560 1.0230 ( 3652 PWs) bands (ev): -31.9524 -31.9524 -13.2278 -13.2278 -12.8515 -12.8515 -12.8510 -12.8510 -0.4828 -0.4828 1.4069 1.4069 3.3297 3.3297 3.3901 3.3901 3.9813 3.9813 4.1278 4.1278 4.3164 4.3164 4.3546 4.3546 4.4583 4.4583 4.8483 4.8483 4.9118 4.9118 5.0075 5.0075 6.5180 6.5180 6.7105 6.7105 6.7693 6.7693 7.3836 7.3836 8.1506 8.1506 10.7065 10.7065 12.6073 12.6073 12.8393 12.8393 k = 0.1167 0.0654 1.0230 ( 3654 PWs) bands (ev): -31.9524 -31.9524 -13.2278 -13.2278 -12.8515 -12.8515 -12.8510 -12.8510 -0.4828 -0.4828 1.4068 1.4068 3.3320 3.3320 3.3879 3.3879 3.9831 3.9831 4.1333 4.1333 4.3161 4.3161 4.3549 4.3549 4.4526 4.4526 4.8456 4.8456 4.9117 4.9117 4.9979 4.9979 6.5358 6.5358 6.7138 6.7138 6.7686 6.7686 7.4097 7.4097 8.1131 8.1131 10.6391 10.6391 12.7278 12.7278 12.8989 12.8989 k = 0.1333 0.0747 1.0230 ( 3642 PWs) bands (ev): -31.9524 -31.9524 -13.2278 -13.2278 -12.8515 -12.8515 -12.8510 -12.8510 -0.4828 -0.4828 1.4068 1.4068 3.3346 3.3346 3.3856 3.3856 3.9850 3.9850 4.1391 4.1391 4.3162 4.3162 4.3551 4.3551 4.4463 4.4463 4.8426 4.8426 4.9117 4.9117 4.9887 4.9887 6.5540 6.5540 6.7171 6.7171 6.7680 6.7680 7.4394 7.4394 8.0718 8.0718 10.5756 10.5756 12.8468 12.8468 12.9645 12.9645 k = 0.1500 0.0840 1.0230 ( 3654 PWs) bands (ev): -31.9524 -31.9524 -13.2278 -13.2278 -12.8515 -12.8515 -12.8511 -12.8511 -0.4827 -0.4827 1.4067 1.4067 3.3374 3.3374 3.3830 3.3830 3.9867 3.9867 4.1450 4.1450 4.3169 4.3169 4.3549 4.3549 4.4397 4.4397 4.8392 4.8392 4.9116 4.9116 4.9801 4.9801 6.5717 6.5717 6.7203 6.7203 6.7672 6.7672 7.4728 7.4728 8.0273 8.0273 10.5175 10.5175 12.9565 12.9565 13.0348 13.0348 k = 0.1667 0.0934 1.0230 ( 3654 PWs) bands (ev): -31.9524 -31.9524 -13.2278 -13.2278 -12.8515 -12.8515 -12.8511 -12.8511 -0.4827 -0.4827 1.4066 1.4066 3.3403 3.3403 3.3802 3.3802 3.9883 3.9883 4.1508 4.1508 4.3183 4.3183 4.3542 4.3542 4.4331 4.4331 4.8357 4.8357 4.9115 4.9115 4.9725 4.9725 6.5882 6.5882 6.7233 6.7233 6.7663 6.7663 7.5094 7.5094 7.9805 7.9805 10.4664 10.4664 13.0464 13.0464 13.1085 13.1085 k = 0.1833 0.1027 1.0230 ( 3652 PWs) bands (ev): -31.9524 -31.9524 -13.2278 -13.2278 -12.8515 -12.8515 -12.8511 -12.8511 -0.4827 -0.4827 1.4066 1.4066 3.3433 3.3433 3.3773 3.3773 3.9898 3.9898 4.1560 4.1560 4.3205 4.3205 4.3529 4.3529 4.4268 4.4268 4.8324 4.8324 4.9115 4.9115 4.9661 4.9661 6.6028 6.6028 6.7260 6.7260 6.7655 6.7655 7.5492 7.5492 7.9318 7.9318 10.4232 10.4232 13.1082 13.1082 13.1841 13.1841 k = 0.2000 0.1121 1.0230 ( 3652 PWs) bands (ev): -31.9524 -31.9524 -13.2278 -13.2278 -12.8514 -12.8514 -12.8511 -12.8511 -0.4827 -0.4827 1.4065 1.4065 3.3463 3.3463 3.3744 3.3744 3.9910 3.9910 4.1605 4.1605 4.3235 4.3235 4.3510 4.3510 4.4212 4.4212 4.8295 4.8295 4.9115 4.9115 4.9611 4.9611 6.6149 6.6149 6.7283 6.7283 6.7647 6.7647 7.5917 7.5917 7.8821 7.8821 10.3887 10.3887 13.1444 13.1444 13.2603 13.2603 k = 0.2167 0.1214 1.0230 ( 3646 PWs) bands (ev): -31.9524 -31.9524 -13.2278 -13.2278 -12.8514 -12.8514 -12.8511 -12.8511 -0.4827 -0.4827 1.4065 1.4065 3.3491 3.3491 3.3717 3.3717 3.9919 3.9919 4.1639 4.1639 4.3270 4.3270 4.3484 4.3484 4.4169 4.4169 4.8272 4.8272 4.9115 4.9115 4.9576 4.9576 6.6239 6.6239 6.7301 6.7301 6.7641 6.7641 7.6366 7.6366 7.8318 7.8318 10.3636 10.3636 13.1639 13.1639 13.3355 13.3355 k = 0.2333 0.1307 1.0230 ( 3644 PWs) bands (ev): -31.9524 -31.9524 -13.2278 -13.2278 -12.8514 -12.8514 -12.8511 -12.8511 -0.4827 -0.4827 1.4064 1.4064 3.3513 3.3513 3.3696 3.3696 3.9925 3.9925 4.1661 4.1661 4.3304 4.3304 4.3457 4.3457 4.4141 4.4141 4.8258 4.8258 4.9114 4.9114 4.9554 4.9554 6.6294 6.6294 6.7311 6.7311 6.7636 6.7636 7.6835 7.6835 7.7818 7.7818 10.3484 10.3484 13.1733 13.1733 13.4083 13.4083 k = 0.2500 0.1401 1.0230 ( 3640 PWs) bands (ev): -31.9524 -31.9524 -13.2278 -13.2278 -12.8513 -12.8513 -12.8512 -12.8512 -0.4827 -0.4827 1.4064 1.4064 3.3525 3.3525 3.3685 3.3685 3.9927 3.9927 4.1669 4.1669 4.3321 4.3321 4.3443 4.3443 4.4131 4.4131 4.8253 4.8253 4.9114 4.9114 4.9548 4.9548 6.6313 6.6313 6.7315 6.7315 6.7634 6.7634 7.7263 7.7263 7.7379 7.7379 10.3433 10.3433 13.1762 13.1762 13.4744 13.4770 Writing output data file CaxAgGex2.save init_run : 0.31s CPU 0.43s WALL ( 1 calls) electrons : 275.07s CPU 278.39s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.02s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 275.06s CPU 278.39s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.01s WALL ( 1 calls) newd : 0.06s CPU 0.08s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.05s WALL ( 334 calls) cegterg : 254.28s CPU 257.00s WALL ( 809 calls) Called by sum_band: Called by *egterg: h_psi : 172.74s CPU 175.23s WALL ( 13592 calls) s_psi : 5.92s CPU 6.04s WALL ( 13592 calls) g_psi : 0.32s CPU 0.29s WALL ( 12449 calls) cdiaghg : 73.03s CPU 73.41s WALL ( 12783 calls) cegterg:over : 6.60s CPU 6.45s WALL ( 12449 calls) cegterg:upda : 5.57s CPU 5.64s WALL ( 12449 calls) cegterg:last : 2.86s CPU 3.02s WALL ( 1811 calls) cdiaghg:chol : 3.86s CPU 4.04s WALL ( 12783 calls) cdiaghg:inve : 2.74s CPU 2.62s WALL ( 12783 calls) cdiaghg:para : 4.12s CPU 4.13s WALL ( 25566 calls) Called by h_psi: h_psi:vloc : 159.10s CPU 161.45s WALL ( 13592 calls) h_psi:vnl : 13.37s CPU 13.50s WALL ( 13592 calls) add_vuspsi : 6.86s CPU 6.87s WALL ( 13592 calls) General routines calbec : 6.47s CPU 6.59s WALL ( 13592 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 150.16s CPU 152.32s WALL ( 1047536 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.19s CPU 0.19s WALL ( 668 calls) Parallel routines fft_scatter : 47.17s CPU 47.67s WALL ( 1047559 calls) PWSCF : 4m50.36s CPU 5m20.55s WALL This run was terminated on: 14:47:56 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=