Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:42:34 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./ZrCoSb.save/ file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 40 40 11 1007 1007 154 Max 42 42 12 1011 1011 157 Sum 1453 1453 421 36325 36325 5601 bravais-lattice index = 14 lattice parameter (alat) = 8.1083 a.u. unit-cell volume = 376.9409 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.108293 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 PseudoPot. # 2 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 3 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 Co 17.00 58.93320 Co( 1.00) Zr 4.00 91.22400 Zr( 1.00) Sb 5.00 121.76000 Sb( 1.00) 6 Sym. Ops. (no 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 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 2C3 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 346 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028902 k( 2) = ( 0.0096154 -0.0055514 0.0078509), wk = 0.0028902 k( 3) = ( 0.0192308 -0.0111029 0.0157019), wk = 0.0028902 k( 4) = ( 0.0288462 -0.0166543 0.0235528), wk = 0.0028902 k( 5) = ( 0.0384615 -0.0222058 0.0314037), wk = 0.0028902 k( 6) = ( 0.0480769 -0.0277572 0.0392546), wk = 0.0028902 k( 7) = ( 0.0576923 -0.0333087 0.0471056), wk = 0.0028902 k( 8) = ( 0.0673077 -0.0388601 0.0549565), wk = 0.0028902 k( 9) = ( 0.0769231 -0.0444116 0.0628074), wk = 0.0028902 k( 10) = ( 0.0865385 -0.0499630 0.0706584), wk = 0.0028902 k( 11) = ( 0.0961538 -0.0555145 0.0785093), wk = 0.0028902 k( 12) = ( 0.1057692 -0.0610659 0.0863602), wk = 0.0028902 k( 13) = ( 0.1153846 -0.0666173 0.0942111), wk = 0.0028902 k( 14) = ( 0.1250000 -0.0721688 0.1020621), wk = 0.0028902 k( 15) = ( 0.1346154 -0.0777202 0.1099130), wk = 0.0028902 k( 16) = ( 0.1442308 -0.0832717 0.1177639), wk = 0.0028902 k( 17) = ( 0.1538461 -0.0888231 0.1256149), wk = 0.0028902 k( 18) = ( 0.1634615 -0.0943746 0.1334658), wk = 0.0028902 k( 19) = ( 0.1730769 -0.0999260 0.1413167), wk = 0.0028902 k( 20) = ( 0.1826923 -0.1054775 0.1491676), wk = 0.0028902 k( 21) = ( 0.1923077 -0.1110289 0.1570186), wk = 0.0028902 k( 22) = ( 0.2019231 -0.1165803 0.1648695), wk = 0.0028902 k( 23) = ( 0.2115385 -0.1221318 0.1727204), wk = 0.0028902 k( 24) = ( 0.2211539 -0.1276832 0.1805714), wk = 0.0028902 k( 25) = ( 0.2307692 -0.1332347 0.1884223), wk = 0.0028902 k( 26) = ( 0.2403846 -0.1387861 0.1962732), wk = 0.0028902 k( 27) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0028902 k( 28) = ( 0.2596154 -0.1498890 0.2119751), wk = 0.0028902 k( 29) = ( 0.2692308 -0.1554405 0.2198260), wk = 0.0028902 k( 30) = ( 0.2788462 -0.1609919 0.2276769), wk = 0.0028902 k( 31) = ( 0.2884615 -0.1665433 0.2355279), wk = 0.0028902 k( 32) = ( 0.2980769 -0.1720948 0.2433788), wk = 0.0028902 k( 33) = ( 0.3076923 -0.1776462 0.2512297), wk = 0.0028902 k( 34) = ( 0.3173077 -0.1831977 0.2590806), wk = 0.0028902 k( 35) = ( 0.3269231 -0.1887491 0.2669316), wk = 0.0028902 k( 36) = ( 0.3365385 -0.1943006 0.2747825), wk = 0.0028902 k( 37) = ( 0.3461538 -0.1998520 0.2826334), wk = 0.0028902 k( 38) = ( 0.3557692 -0.2054035 0.2904844), wk = 0.0028902 k( 39) = ( 0.3653846 -0.2109549 0.2983353), wk = 0.0028902 k( 40) = ( 0.3750000 -0.2165064 0.3061862), wk = 0.0028902 k( 41) = ( 0.3846154 -0.2220578 0.3140371), wk = 0.0028902 k( 42) = ( 0.3942308 -0.2276092 0.3218881), wk = 0.0028902 k( 43) = ( 0.4038462 -0.2331607 0.3297390), wk = 0.0028902 k( 44) = ( 0.4134615 -0.2387121 0.3375899), wk = 0.0028902 k( 45) = ( 0.4230769 -0.2442636 0.3454409), wk = 0.0028902 k( 46) = ( 0.4326923 -0.2498150 0.3532918), wk = 0.0028902 k( 47) = ( 0.4423077 -0.2553665 0.3611427), wk = 0.0028902 k( 48) = ( 0.4519231 -0.2609179 0.3689936), wk = 0.0028902 k( 49) = ( 0.4615385 -0.2664694 0.3768446), wk = 0.0028902 k( 50) = ( 0.4711538 -0.2720208 0.3846955), wk = 0.0028902 k( 51) = ( 0.4807692 -0.2775722 0.3925464), wk = 0.0028902 k( 52) = ( 0.4903846 -0.2831237 0.4003974), wk = 0.0028902 k( 53) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028902 k( 54) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028902 k( 55) = ( 0.5000000 -0.2775723 0.4160992), wk = 0.0028902 k( 56) = ( 0.5000000 -0.2664694 0.4239501), wk = 0.0028902 k( 57) = ( 0.5000000 -0.2553665 0.4318011), wk = 0.0028902 k( 58) = ( 0.5000000 -0.2442636 0.4396520), wk = 0.0028902 k( 59) = ( 0.5000000 -0.2331607 0.4475029), wk = 0.0028902 k( 60) = ( 0.5000000 -0.2220578 0.4553539), wk = 0.0028902 k( 61) = ( 0.5000000 -0.2109549 0.4632048), wk = 0.0028902 k( 62) = ( 0.5000000 -0.1998520 0.4710557), wk = 0.0028902 k( 63) = ( 0.5000000 -0.1887491 0.4789066), wk = 0.0028902 k( 64) = ( 0.5000000 -0.1776462 0.4867576), wk = 0.0028902 k( 65) = ( 0.5000000 -0.1665433 0.4946085), wk = 0.0028902 k( 66) = ( 0.5000000 -0.1554405 0.5024594), wk = 0.0028902 k( 67) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0028902 k( 68) = ( 0.5000000 -0.1332347 0.5181613), wk = 0.0028902 k( 69) = ( 0.5000000 -0.1221318 0.5260122), wk = 0.0028902 k( 70) = ( 0.5000000 -0.1110289 0.5338631), wk = 0.0028902 k( 71) = ( 0.5000000 -0.0999260 0.5417141), wk = 0.0028902 k( 72) = ( 0.5000000 -0.0888231 0.5495650), wk = 0.0028902 k( 73) = ( 0.5000000 -0.0777202 0.5574159), wk = 0.0028902 k( 74) = ( 0.5000000 -0.0666173 0.5652669), wk = 0.0028902 k( 75) = ( 0.5000000 -0.0555144 0.5731178), wk = 0.0028902 k( 76) = ( 0.5000000 -0.0444116 0.5809687), wk = 0.0028902 k( 77) = ( 0.5000000 -0.0333087 0.5888197), wk = 0.0028902 k( 78) = ( 0.5000000 -0.0222058 0.5966706), wk = 0.0028902 k( 79) = ( 0.5000000 -0.0111029 0.6045215), wk = 0.0028902 k( 80) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0028902 k( 81) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0028902 k( 82) = ( 0.4934211 0.0113951 0.6123724), wk = 0.0028902 k( 83) = ( 0.4868421 0.0227901 0.6123724), wk = 0.0028902 k( 84) = ( 0.4802632 0.0341852 0.6123724), wk = 0.0028902 k( 85) = ( 0.4736842 0.0455803 0.6123724), wk = 0.0028902 k( 86) = ( 0.4671053 0.0569754 0.6123724), wk = 0.0028902 k( 87) = ( 0.4605263 0.0683704 0.6123724), wk = 0.0028902 k( 88) = ( 0.4539474 0.0797655 0.6123724), wk = 0.0028902 k( 89) = ( 0.4473684 0.0911606 0.6123724), wk = 0.0028902 k( 90) = ( 0.4407895 0.1025556 0.6123724), wk = 0.0028902 k( 91) = ( 0.4342105 0.1139507 0.6123724), wk = 0.0028902 k( 92) = ( 0.4276316 0.1253458 0.6123724), wk = 0.0028902 k( 93) = ( 0.4210526 0.1367409 0.6123724), wk = 0.0028902 k( 94) = ( 0.4144737 0.1481359 0.6123724), wk = 0.0028902 k( 95) = ( 0.4078947 0.1595310 0.6123724), wk = 0.0028902 k( 96) = ( 0.4013158 0.1709261 0.6123724), wk = 0.0028902 k( 97) = ( 0.3947368 0.1823211 0.6123724), wk = 0.0028902 k( 98) = ( 0.3881579 0.1937162 0.6123724), wk = 0.0028902 k( 99) = ( 0.3815789 0.2051113 0.6123724), wk = 0.0028902 k( 100) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028902 k( 101) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028902 k( 102) = ( 0.3681818 0.2125699 0.6012384), wk = 0.0028902 k( 103) = ( 0.3613636 0.2086334 0.5901043), wk = 0.0028902 k( 104) = ( 0.3545454 0.2046969 0.5789703), wk = 0.0028902 k( 105) = ( 0.3477273 0.2007604 0.5678363), wk = 0.0028902 k( 106) = ( 0.3409091 0.1968240 0.5567022), wk = 0.0028902 k( 107) = ( 0.3340909 0.1928875 0.5455682), wk = 0.0028902 k( 108) = ( 0.3272727 0.1889510 0.5344341), wk = 0.0028902 k( 109) = ( 0.3204546 0.1850145 0.5233001), wk = 0.0028902 k( 110) = ( 0.3136364 0.1810780 0.5121660), wk = 0.0028902 k( 111) = ( 0.3068182 0.1771416 0.5010320), wk = 0.0028902 k( 112) = ( 0.3000000 0.1732051 0.4898979), wk = 0.0028902 k( 113) = ( 0.2931818 0.1692686 0.4787639), wk = 0.0028902 k( 114) = ( 0.2863636 0.1653321 0.4676299), wk = 0.0028902 k( 115) = ( 0.2795454 0.1613956 0.4564958), wk = 0.0028902 k( 116) = ( 0.2727273 0.1574592 0.4453618), wk = 0.0028902 k( 117) = ( 0.2659091 0.1535227 0.4342277), wk = 0.0028902 k( 118) = ( 0.2590909 0.1495862 0.4230937), wk = 0.0028902 k( 119) = ( 0.2522727 0.1456497 0.4119596), wk = 0.0028902 k( 120) = ( 0.2454545 0.1417133 0.4008256), wk = 0.0028902 k( 121) = ( 0.2386364 0.1377768 0.3896916), wk = 0.0028902 k( 122) = ( 0.2318182 0.1338403 0.3785575), wk = 0.0028902 k( 123) = ( 0.2250000 0.1299038 0.3674235), wk = 0.0028902 k( 124) = ( 0.2181818 0.1259673 0.3562894), wk = 0.0028902 k( 125) = ( 0.2113636 0.1220309 0.3451554), wk = 0.0028902 k( 126) = ( 0.2045454 0.1180944 0.3340213), wk = 0.0028902 k( 127) = ( 0.1977273 0.1141579 0.3228873), wk = 0.0028902 k( 128) = ( 0.1909091 0.1102214 0.3117532), wk = 0.0028902 k( 129) = ( 0.1840909 0.1062849 0.3006192), wk = 0.0028902 k( 130) = ( 0.1772727 0.1023485 0.2894851), wk = 0.0028902 k( 131) = ( 0.1704546 0.0984120 0.2783511), wk = 0.0028902 k( 132) = ( 0.1636364 0.0944755 0.2672171), wk = 0.0028902 k( 133) = ( 0.1568182 0.0905390 0.2560830), wk = 0.0028902 k( 134) = ( 0.1500000 0.0866025 0.2449490), wk = 0.0028902 k( 135) = ( 0.1431818 0.0826661 0.2338149), wk = 0.0028902 k( 136) = ( 0.1363636 0.0787296 0.2226809), wk = 0.0028902 k( 137) = ( 0.1295455 0.0747931 0.2115468), wk = 0.0028902 k( 138) = ( 0.1227273 0.0708566 0.2004128), wk = 0.0028902 k( 139) = ( 0.1159091 0.0669201 0.1892788), wk = 0.0028902 k( 140) = ( 0.1090909 0.0629837 0.1781447), wk = 0.0028902 k( 141) = ( 0.1022727 0.0590472 0.1670107), wk = 0.0028902 k( 142) = ( 0.0954545 0.0551107 0.1558766), wk = 0.0028902 k( 143) = ( 0.0886364 0.0511742 0.1447426), wk = 0.0028902 k( 144) = ( 0.0818182 0.0472377 0.1336085), wk = 0.0028902 k( 145) = ( 0.0750000 0.0433013 0.1224745), wk = 0.0028902 k( 146) = ( 0.0681818 0.0393648 0.1113404), wk = 0.0028902 k( 147) = ( 0.0613636 0.0354283 0.1002064), wk = 0.0028902 k( 148) = ( 0.0545455 0.0314918 0.0890724), wk = 0.0028902 k( 149) = ( 0.0477273 0.0275554 0.0779383), wk = 0.0028902 k( 150) = ( 0.0409091 0.0236189 0.0668043), wk = 0.0028902 k( 151) = ( 0.0340909 0.0196824 0.0556702), wk = 0.0028902 k( 152) = ( 0.0272727 0.0157459 0.0445362), wk = 0.0028902 k( 153) = ( 0.0204545 0.0118094 0.0334021), wk = 0.0028902 k( 154) = ( 0.0136364 0.0078730 0.0222681), wk = 0.0028902 k( 155) = ( 0.0068182 0.0039365 0.0111340), wk = 0.0028902 k( 156) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028902 k( 157) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028902 k( 158) = ( 0.0111111 0.0064150 0.0045361), wk = 0.0028902 k( 159) = ( 0.0222222 0.0128300 0.0090722), wk = 0.0028902 k( 160) = ( 0.0333333 0.0192450 0.0136083), wk = 0.0028902 k( 161) = ( 0.0444444 0.0256600 0.0181444), wk = 0.0028902 k( 162) = ( 0.0555556 0.0320750 0.0226805), wk = 0.0028902 k( 163) = ( 0.0666667 0.0384900 0.0272166), wk = 0.0028902 k( 164) = ( 0.0777778 0.0449050 0.0317526), wk = 0.0028902 k( 165) = ( 0.0888889 0.0513200 0.0362887), wk = 0.0028902 k( 166) = ( 0.1000000 0.0577350 0.0408248), wk = 0.0028902 k( 167) = ( 0.1111111 0.0641500 0.0453609), wk = 0.0028902 k( 168) = ( 0.1222222 0.0705650 0.0498970), wk = 0.0028902 k( 169) = ( 0.1333333 0.0769800 0.0544331), wk = 0.0028902 k( 170) = ( 0.1444444 0.0833950 0.0589692), wk = 0.0028902 k( 171) = ( 0.1555556 0.0898100 0.0635053), wk = 0.0028902 k( 172) = ( 0.1666667 0.0962250 0.0680414), wk = 0.0028902 k( 173) = ( 0.1777778 0.1026400 0.0725775), wk = 0.0028902 k( 174) = ( 0.1888889 0.1090551 0.0771136), wk = 0.0028902 k( 175) = ( 0.2000000 0.1154701 0.0816497), wk = 0.0028902 k( 176) = ( 0.2111111 0.1218851 0.0861857), wk = 0.0028902 k( 177) = ( 0.2222222 0.1283001 0.0907218), wk = 0.0028902 k( 178) = ( 0.2333333 0.1347151 0.0952579), wk = 0.0028902 k( 179) = ( 0.2444444 0.1411301 0.0997940), wk = 0.0028902 k( 180) = ( 0.2555556 0.1475451 0.1043301), wk = 0.0028902 k( 181) = ( 0.2666667 0.1539601 0.1088662), wk = 0.0028902 k( 182) = ( 0.2777778 0.1603751 0.1134023), wk = 0.0028902 k( 183) = ( 0.2888889 0.1667901 0.1179384), wk = 0.0028902 k( 184) = ( 0.3000000 0.1732051 0.1224745), wk = 0.0028902 k( 185) = ( 0.3111111 0.1796201 0.1270106), wk = 0.0028902 k( 186) = ( 0.3222222 0.1860351 0.1315467), wk = 0.0028902 k( 187) = ( 0.3333333 0.1924501 0.1360828), wk = 0.0028902 k( 188) = ( 0.3444444 0.1988651 0.1406189), wk = 0.0028902 k( 189) = ( 0.3555556 0.2052801 0.1451549), wk = 0.0028902 k( 190) = ( 0.3666667 0.2116951 0.1496910), wk = 0.0028902 k( 191) = ( 0.3777778 0.2181101 0.1542271), wk = 0.0028902 k( 192) = ( 0.3888889 0.2245251 0.1587632), wk = 0.0028902 k( 193) = ( 0.4000000 0.2309401 0.1632993), wk = 0.0028902 k( 194) = ( 0.4111111 0.2373551 0.1678354), wk = 0.0028902 k( 195) = ( 0.4222222 0.2437701 0.1723715), wk = 0.0028902 k( 196) = ( 0.4333333 0.2501851 0.1769076), wk = 0.0028902 k( 197) = ( 0.4444444 0.2566001 0.1814437), wk = 0.0028902 k( 198) = ( 0.4555556 0.2630151 0.1859798), wk = 0.0028902 k( 199) = ( 0.4666667 0.2694301 0.1905159), wk = 0.0028902 k( 200) = ( 0.4777778 0.2758451 0.1950520), wk = 0.0028902 k( 201) = ( 0.4888889 0.2822601 0.1995881), wk = 0.0028902 k( 202) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028902 k( 203) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028902 k( 204) = ( 0.5039062 0.2773988 0.2105030), wk = 0.0028902 k( 205) = ( 0.5078125 0.2661224 0.2168819), wk = 0.0028902 k( 206) = ( 0.5117188 0.2548460 0.2232608), wk = 0.0028902 k( 207) = ( 0.5156250 0.2435696 0.2296397), wk = 0.0028902 k( 208) = ( 0.5195312 0.2322933 0.2360185), wk = 0.0028902 k( 209) = ( 0.5234375 0.2210169 0.2423974), wk = 0.0028902 k( 210) = ( 0.5273438 0.2097405 0.2487763), wk = 0.0028902 k( 211) = ( 0.5312500 0.1984642 0.2551552), wk = 0.0028902 k( 212) = ( 0.5351562 0.1871878 0.2615341), wk = 0.0028902 k( 213) = ( 0.5390625 0.1759114 0.2679129), wk = 0.0028902 k( 214) = ( 0.5429688 0.1646350 0.2742918), wk = 0.0028902 k( 215) = ( 0.5468750 0.1533587 0.2806707), wk = 0.0028902 k( 216) = ( 0.5507812 0.1420823 0.2870496), wk = 0.0028902 k( 217) = ( 0.5546875 0.1308059 0.2934285), wk = 0.0028902 k( 218) = ( 0.5585938 0.1195295 0.2998073), wk = 0.0028902 k( 219) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0028902 k( 220) = ( 0.5664062 0.0969768 0.3125651), wk = 0.0028902 k( 221) = ( 0.5703125 0.0857004 0.3189440), wk = 0.0028902 k( 222) = ( 0.5742188 0.0744241 0.3253229), wk = 0.0028902 k( 223) = ( 0.5781250 0.0631477 0.3317017), wk = 0.0028902 k( 224) = ( 0.5820312 0.0518713 0.3380806), wk = 0.0028902 k( 225) = ( 0.5859375 0.0405949 0.3444595), wk = 0.0028902 k( 226) = ( 0.5898438 0.0293186 0.3508384), wk = 0.0028902 k( 227) = ( 0.5937500 0.0180422 0.3572173), wk = 0.0028902 k( 228) = ( 0.5976562 0.0067658 0.3635961), wk = 0.0028902 k( 229) = ( 0.6015625 -0.0045105 0.3699750), wk = 0.0028902 k( 230) = ( 0.6054688 -0.0157869 0.3763539), wk = 0.0028902 k( 231) = ( 0.6093750 -0.0270633 0.3827328), wk = 0.0028902 k( 232) = ( 0.6132812 -0.0383397 0.3891117), wk = 0.0028902 k( 233) = ( 0.6171875 -0.0496160 0.3954905), wk = 0.0028902 k( 234) = ( 0.6210938 -0.0608924 0.4018694), wk = 0.0028902 k( 235) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028902 k( 236) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028902 k( 237) = ( 0.6184211 -0.0683704 0.4189917), wk = 0.0028902 k( 238) = ( 0.6118421 -0.0645721 0.4297350), wk = 0.0028902 k( 239) = ( 0.6052632 -0.0607737 0.4404784), wk = 0.0028902 k( 240) = ( 0.5986842 -0.0569754 0.4512218), wk = 0.0028902 k( 241) = ( 0.5921053 -0.0531770 0.4619652), wk = 0.0028902 k( 242) = ( 0.5855263 -0.0493786 0.4727085), wk = 0.0028902 k( 243) = ( 0.5789474 -0.0455803 0.4834519), wk = 0.0028902 k( 244) = ( 0.5723684 -0.0417819 0.4941953), wk = 0.0028902 k( 245) = ( 0.5657895 -0.0379836 0.5049387), wk = 0.0028902 k( 246) = ( 0.5592105 -0.0341852 0.5156820), wk = 0.0028902 k( 247) = ( 0.5526316 -0.0303869 0.5264254), wk = 0.0028902 k( 248) = ( 0.5460526 -0.0265885 0.5371688), wk = 0.0028902 k( 249) = ( 0.5394737 -0.0227901 0.5479122), wk = 0.0028902 k( 250) = ( 0.5328947 -0.0189918 0.5586556), wk = 0.0028902 k( 251) = ( 0.5263158 -0.0151934 0.5693989), wk = 0.0028902 k( 252) = ( 0.5197368 -0.0113951 0.5801423), wk = 0.0028902 k( 253) = ( 0.5131579 -0.0075967 0.5908857), wk = 0.0028902 k( 254) = ( 0.5065789 -0.0037984 0.6016291), wk = 0.0028902 k( 255) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0028902 k( 256) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0028902 k( 257) = ( 0.5000000 0.0078020 0.6013387), wk = 0.0028902 k( 258) = ( 0.5000000 0.0156041 0.5903050), wk = 0.0028902 k( 259) = ( 0.5000000 0.0234061 0.5792712), wk = 0.0028902 k( 260) = ( 0.5000000 0.0312081 0.5682375), wk = 0.0028902 k( 261) = ( 0.5000000 0.0390101 0.5572038), wk = 0.0028902 k( 262) = ( 0.5000000 0.0468122 0.5461700), wk = 0.0028902 k( 263) = ( 0.5000000 0.0546142 0.5351363), wk = 0.0028902 k( 264) = ( 0.5000000 0.0624162 0.5241025), wk = 0.0028902 k( 265) = ( 0.5000000 0.0702183 0.5130688), wk = 0.0028902 k( 266) = ( 0.5000000 0.0780203 0.5020351), wk = 0.0028902 k( 267) = ( 0.5000000 0.0858223 0.4910013), wk = 0.0028902 k( 268) = ( 0.5000000 0.0936244 0.4799676), wk = 0.0028902 k( 269) = ( 0.5000000 0.1014264 0.4689338), wk = 0.0028902 k( 270) = ( 0.5000000 0.1092284 0.4579001), wk = 0.0028902 k( 271) = ( 0.5000000 0.1170305 0.4468664), wk = 0.0028902 k( 272) = ( 0.5000000 0.1248325 0.4358326), wk = 0.0028902 k( 273) = ( 0.5000000 0.1326345 0.4247989), wk = 0.0028902 k( 274) = ( 0.5000000 0.1404366 0.4137652), wk = 0.0028902 k( 275) = ( 0.5000000 0.1482386 0.4027314), wk = 0.0028902 k( 276) = ( 0.5000000 0.1560406 0.3916977), wk = 0.0028902 k( 277) = ( 0.5000000 0.1638426 0.3806639), wk = 0.0028902 k( 278) = ( 0.5000000 0.1716447 0.3696302), wk = 0.0028902 k( 279) = ( 0.5000000 0.1794467 0.3585965), wk = 0.0028902 k( 280) = ( 0.5000000 0.1872487 0.3475627), wk = 0.0028902 k( 281) = ( 0.5000000 0.1950508 0.3365290), wk = 0.0028902 k( 282) = ( 0.5000000 0.2028528 0.3254953), wk = 0.0028902 k( 283) = ( 0.5000000 0.2106548 0.3144615), wk = 0.0028902 k( 284) = ( 0.5000000 0.2184569 0.3034278), wk = 0.0028902 k( 285) = ( 0.5000000 0.2262589 0.2923940), wk = 0.0028902 k( 286) = ( 0.5000000 0.2340609 0.2813603), wk = 0.0028902 k( 287) = ( 0.5000000 0.2418630 0.2703266), wk = 0.0028902 k( 288) = ( 0.5000000 0.2496650 0.2592928), wk = 0.0028902 k( 289) = ( 0.5000000 0.2574670 0.2482591), wk = 0.0028902 k( 290) = ( 0.5000000 0.2652690 0.2372254), wk = 0.0028902 k( 291) = ( 0.5000000 0.2730711 0.2261916), wk = 0.0028902 k( 292) = ( 0.5000000 0.2808731 0.2151579), wk = 0.0028902 k( 293) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028902 k( 294) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028902 k( 295) = ( 0.4960938 0.2864199 0.2168819), wk = 0.0028902 k( 296) = ( 0.4921875 0.2841646 0.2296397), wk = 0.0028902 k( 297) = ( 0.4882812 0.2819093 0.2423974), wk = 0.0028902 k( 298) = ( 0.4843750 0.2796540 0.2551552), wk = 0.0028902 k( 299) = ( 0.4804688 0.2773988 0.2679129), wk = 0.0028902 k( 300) = ( 0.4765625 0.2751435 0.2806707), wk = 0.0028902 k( 301) = ( 0.4726562 0.2728882 0.2934285), wk = 0.0028902 k( 302) = ( 0.4687500 0.2706329 0.3061862), wk = 0.0028902 k( 303) = ( 0.4648438 0.2683777 0.3189440), wk = 0.0028902 k( 304) = ( 0.4609375 0.2661224 0.3317017), wk = 0.0028902 k( 305) = ( 0.4570312 0.2638671 0.3444595), wk = 0.0028902 k( 306) = ( 0.4531250 0.2616118 0.3572173), wk = 0.0028902 k( 307) = ( 0.4492188 0.2593566 0.3699750), wk = 0.0028902 k( 308) = ( 0.4453125 0.2571013 0.3827328), wk = 0.0028902 k( 309) = ( 0.4414062 0.2548460 0.3954905), wk = 0.0028902 k( 310) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0028902 k( 311) = ( 0.4335938 0.2503355 0.4210060), wk = 0.0028902 k( 312) = ( 0.4296875 0.2480802 0.4337638), wk = 0.0028902 k( 313) = ( 0.4257812 0.2458249 0.4465216), wk = 0.0028902 k( 314) = ( 0.4218750 0.2435696 0.4592793), wk = 0.0028902 k( 315) = ( 0.4179688 0.2413144 0.4720371), wk = 0.0028902 k( 316) = ( 0.4140625 0.2390591 0.4847948), wk = 0.0028902 k( 317) = ( 0.4101562 0.2368038 0.4975526), wk = 0.0028902 k( 318) = ( 0.4062500 0.2345485 0.5103104), wk = 0.0028902 k( 319) = ( 0.4023438 0.2322933 0.5230681), wk = 0.0028902 k( 320) = ( 0.3984375 0.2300380 0.5358259), wk = 0.0028902 k( 321) = ( 0.3945312 0.2277827 0.5485836), wk = 0.0028902 k( 322) = ( 0.3906250 0.2255274 0.5613414), wk = 0.0028902 k( 323) = ( 0.3867188 0.2232722 0.5740992), wk = 0.0028902 k( 324) = ( 0.3828125 0.2210169 0.5868569), wk = 0.0028902 k( 325) = ( 0.3789062 0.2187616 0.5996147), wk = 0.0028902 k( 326) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028902 k( 327) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028902 k( 328) = ( 0.6184211 -0.0835638 0.4082483), wk = 0.0028902 k( 329) = ( 0.6118421 -0.0949589 0.4082483), wk = 0.0028902 k( 330) = ( 0.6052632 -0.1063540 0.4082483), wk = 0.0028902 k( 331) = ( 0.5986842 -0.1177491 0.4082483), wk = 0.0028902 k( 332) = ( 0.5921053 -0.1291441 0.4082483), wk = 0.0028902 k( 333) = ( 0.5855263 -0.1405392 0.4082483), wk = 0.0028902 k( 334) = ( 0.5789474 -0.1519343 0.4082483), wk = 0.0028902 k( 335) = ( 0.5723684 -0.1633294 0.4082483), wk = 0.0028902 k( 336) = ( 0.5657895 -0.1747244 0.4082483), wk = 0.0028902 k( 337) = ( 0.5592105 -0.1861195 0.4082483), wk = 0.0028902 k( 338) = ( 0.5526316 -0.1975146 0.4082483), wk = 0.0028902 k( 339) = ( 0.5460526 -0.2089096 0.4082483), wk = 0.0028902 k( 340) = ( 0.5394737 -0.2203047 0.4082483), wk = 0.0028902 k( 341) = ( 0.5328947 -0.2316998 0.4082483), wk = 0.0028902 k( 342) = ( 0.5263158 -0.2430948 0.4082483), wk = 0.0028902 k( 343) = ( 0.5197368 -0.2544899 0.4082483), wk = 0.0028902 k( 344) = ( 0.5131579 -0.2658850 0.4082483), wk = 0.0028902 k( 345) = ( 0.5065789 -0.2772801 0.4082483), wk = 0.0028902 k( 346) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028902 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028902 k( 2) = ( 0.0096154 -0.0000000 0.0096154), wk = 0.0028902 k( 3) = ( 0.0192308 -0.0000000 0.0192308), wk = 0.0028902 k( 4) = ( 0.0288462 -0.0000000 0.0288462), wk = 0.0028902 k( 5) = ( 0.0384615 -0.0000000 0.0384615), wk = 0.0028902 k( 6) = ( 0.0480769 -0.0000000 0.0480769), wk = 0.0028902 k( 7) = ( 0.0576923 -0.0000000 0.0576923), wk = 0.0028902 k( 8) = ( 0.0673077 0.0000000 0.0673077), wk = 0.0028902 k( 9) = ( 0.0769231 -0.0000000 0.0769231), wk = 0.0028902 k( 10) = ( 0.0865385 -0.0000000 0.0865385), wk = 0.0028902 k( 11) = ( 0.0961538 -0.0000000 0.0961538), wk = 0.0028902 k( 12) = ( 0.1057692 -0.0000000 0.1057692), wk = 0.0028902 k( 13) = ( 0.1153846 -0.0000000 0.1153846), wk = 0.0028902 k( 14) = ( 0.1250000 0.0000000 0.1250000), wk = 0.0028902 k( 15) = ( 0.1346154 0.0000000 0.1346154), wk = 0.0028902 k( 16) = ( 0.1442308 -0.0000000 0.1442308), wk = 0.0028902 k( 17) = ( 0.1538461 -0.0000000 0.1538461), wk = 0.0028902 k( 18) = ( 0.1634615 -0.0000000 0.1634615), wk = 0.0028902 k( 19) = ( 0.1730769 -0.0000000 0.1730769), wk = 0.0028902 k( 20) = ( 0.1826923 0.0000000 0.1826923), wk = 0.0028902 k( 21) = ( 0.1923077 -0.0000000 0.1923077), wk = 0.0028902 k( 22) = ( 0.2019231 -0.0000000 0.2019231), wk = 0.0028902 k( 23) = ( 0.2115385 -0.0000000 0.2115385), wk = 0.0028902 k( 24) = ( 0.2211539 -0.0000000 0.2211539), wk = 0.0028902 k( 25) = ( 0.2307692 -0.0000000 0.2307692), wk = 0.0028902 k( 26) = ( 0.2403846 -0.0000000 0.2403846), wk = 0.0028902 k( 27) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0028902 k( 28) = ( 0.2596154 -0.0000000 0.2596154), wk = 0.0028902 k( 29) = ( 0.2692308 -0.0000000 0.2692308), wk = 0.0028902 k( 30) = ( 0.2788462 0.0000000 0.2788462), wk = 0.0028902 k( 31) = ( 0.2884615 -0.0000000 0.2884615), wk = 0.0028902 k( 32) = ( 0.2980769 0.0000000 0.2980769), wk = 0.0028902 k( 33) = ( 0.3076923 0.0000000 0.3076923), wk = 0.0028902 k( 34) = ( 0.3173077 -0.0000000 0.3173077), wk = 0.0028902 k( 35) = ( 0.3269231 -0.0000000 0.3269231), wk = 0.0028902 k( 36) = ( 0.3365385 0.0000000 0.3365385), wk = 0.0028902 k( 37) = ( 0.3461538 -0.0000000 0.3461538), wk = 0.0028902 k( 38) = ( 0.3557692 -0.0000000 0.3557692), wk = 0.0028902 k( 39) = ( 0.3653846 0.0000000 0.3653846), wk = 0.0028902 k( 40) = ( 0.3750000 -0.0000000 0.3750000), wk = 0.0028902 k( 41) = ( 0.3846154 -0.0000000 0.3846154), wk = 0.0028902 k( 42) = ( 0.3942308 -0.0000000 0.3942308), wk = 0.0028902 k( 43) = ( 0.4038462 -0.0000000 0.4038462), wk = 0.0028902 k( 44) = ( 0.4134615 -0.0000000 0.4134615), wk = 0.0028902 k( 45) = ( 0.4230769 -0.0000000 0.4230769), wk = 0.0028902 k( 46) = ( 0.4326923 -0.0000000 0.4326923), wk = 0.0028902 k( 47) = ( 0.4423077 0.0000000 0.4423077), wk = 0.0028902 k( 48) = ( 0.4519231 0.0000000 0.4519231), wk = 0.0028902 k( 49) = ( 0.4615385 -0.0000000 0.4615385), wk = 0.0028902 k( 50) = ( 0.4711538 -0.0000000 0.4711538), wk = 0.0028902 k( 51) = ( 0.4807692 -0.0000000 0.4807692), wk = 0.0028902 k( 52) = ( 0.4903846 -0.0000000 0.4903846), wk = 0.0028902 k( 53) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028902 k( 54) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028902 k( 55) = ( 0.5000000 0.0096154 0.5096154), wk = 0.0028902 k( 56) = ( 0.5000000 0.0192308 0.5192308), wk = 0.0028902 k( 57) = ( 0.5000000 0.0288461 0.5288462), wk = 0.0028902 k( 58) = ( 0.5000000 0.0384615 0.5384615), wk = 0.0028902 k( 59) = ( 0.5000000 0.0480769 0.5480769), wk = 0.0028902 k( 60) = ( 0.5000000 0.0576923 0.5576923), wk = 0.0028902 k( 61) = ( 0.5000000 0.0673077 0.5673077), wk = 0.0028902 k( 62) = ( 0.5000000 0.0769231 0.5769231), wk = 0.0028902 k( 63) = ( 0.5000000 0.0865385 0.5865385), wk = 0.0028902 k( 64) = ( 0.5000000 0.0961538 0.5961538), wk = 0.0028902 k( 65) = ( 0.5000000 0.1057692 0.6057692), wk = 0.0028902 k( 66) = ( 0.5000000 0.1153846 0.6153846), wk = 0.0028902 k( 67) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0028902 k( 68) = ( 0.5000000 0.1346154 0.6346154), wk = 0.0028902 k( 69) = ( 0.5000000 0.1442308 0.6442308), wk = 0.0028902 k( 70) = ( 0.5000000 0.1538461 0.6538462), wk = 0.0028902 k( 71) = ( 0.5000000 0.1634615 0.6634615), wk = 0.0028902 k( 72) = ( 0.5000000 0.1730769 0.6730769), wk = 0.0028902 k( 73) = ( 0.5000000 0.1826923 0.6826923), wk = 0.0028902 k( 74) = ( 0.5000000 0.1923077 0.6923077), wk = 0.0028902 k( 75) = ( 0.5000000 0.2019231 0.7019231), wk = 0.0028902 k( 76) = ( 0.5000000 0.2115385 0.7115385), wk = 0.0028902 k( 77) = ( 0.5000000 0.2211539 0.7211538), wk = 0.0028902 k( 78) = ( 0.5000000 0.2307692 0.7307692), wk = 0.0028902 k( 79) = ( 0.5000000 0.2403846 0.7403846), wk = 0.0028902 k( 80) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028902 k( 81) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028902 k( 82) = ( 0.4934211 0.2565789 0.7500000), wk = 0.0028902 k( 83) = ( 0.4868421 0.2631579 0.7500000), wk = 0.0028902 k( 84) = ( 0.4802632 0.2697368 0.7500000), wk = 0.0028902 k( 85) = ( 0.4736842 0.2763158 0.7500000), wk = 0.0028902 k( 86) = ( 0.4671053 0.2828947 0.7500000), wk = 0.0028902 k( 87) = ( 0.4605263 0.2894737 0.7500000), wk = 0.0028902 k( 88) = ( 0.4539474 0.2960526 0.7500000), wk = 0.0028902 k( 89) = ( 0.4473684 0.3026316 0.7500000), wk = 0.0028902 k( 90) = ( 0.4407895 0.3092105 0.7500000), wk = 0.0028902 k( 91) = ( 0.4342105 0.3157895 0.7500000), wk = 0.0028902 k( 92) = ( 0.4276316 0.3223684 0.7500000), wk = 0.0028902 k( 93) = ( 0.4210526 0.3289474 0.7500000), wk = 0.0028902 k( 94) = ( 0.4144737 0.3355263 0.7500000), wk = 0.0028902 k( 95) = ( 0.4078947 0.3421053 0.7500000), wk = 0.0028902 k( 96) = ( 0.4013158 0.3486842 0.7500000), wk = 0.0028902 k( 97) = ( 0.3947368 0.3552632 0.7500000), wk = 0.0028902 k( 98) = ( 0.3881579 0.3618421 0.7500000), wk = 0.0028902 k( 99) = ( 0.3815789 0.3684211 0.7500000), wk = 0.0028902 k( 100) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028902 k( 101) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028902 k( 102) = ( 0.3681818 0.3681818 0.7363636), wk = 0.0028902 k( 103) = ( 0.3613636 0.3613636 0.7227273), wk = 0.0028902 k( 104) = ( 0.3545454 0.3545454 0.7090909), wk = 0.0028902 k( 105) = ( 0.3477273 0.3477273 0.6954546), wk = 0.0028902 k( 106) = ( 0.3409091 0.3409091 0.6818182), wk = 0.0028902 k( 107) = ( 0.3340909 0.3340909 0.6681818), wk = 0.0028902 k( 108) = ( 0.3272727 0.3272727 0.6545454), wk = 0.0028902 k( 109) = ( 0.3204546 0.3204546 0.6409091), wk = 0.0028902 k( 110) = ( 0.3136364 0.3136364 0.6272727), wk = 0.0028902 k( 111) = ( 0.3068182 0.3068182 0.6136364), wk = 0.0028902 k( 112) = ( 0.3000000 0.3000000 0.6000000), wk = 0.0028902 k( 113) = ( 0.2931818 0.2931818 0.5863636), wk = 0.0028902 k( 114) = ( 0.2863636 0.2863636 0.5727273), wk = 0.0028902 k( 115) = ( 0.2795454 0.2795454 0.5590909), wk = 0.0028902 k( 116) = ( 0.2727273 0.2727273 0.5454545), wk = 0.0028902 k( 117) = ( 0.2659091 0.2659091 0.5318182), wk = 0.0028902 k( 118) = ( 0.2590909 0.2590909 0.5181818), wk = 0.0028902 k( 119) = ( 0.2522727 0.2522727 0.5045454), wk = 0.0028902 k( 120) = ( 0.2454545 0.2454545 0.4909091), wk = 0.0028902 k( 121) = ( 0.2386364 0.2386364 0.4772727), wk = 0.0028902 k( 122) = ( 0.2318182 0.2318182 0.4636364), wk = 0.0028902 k( 123) = ( 0.2250000 0.2250000 0.4500000), wk = 0.0028902 k( 124) = ( 0.2181818 0.2181818 0.4363636), wk = 0.0028902 k( 125) = ( 0.2113636 0.2113636 0.4227273), wk = 0.0028902 k( 126) = ( 0.2045454 0.2045455 0.4090909), wk = 0.0028902 k( 127) = ( 0.1977273 0.1977273 0.3954546), wk = 0.0028902 k( 128) = ( 0.1909091 0.1909091 0.3818182), wk = 0.0028902 k( 129) = ( 0.1840909 0.1840909 0.3681818), wk = 0.0028902 k( 130) = ( 0.1772727 0.1772727 0.3545454), wk = 0.0028902 k( 131) = ( 0.1704546 0.1704546 0.3409091), wk = 0.0028902 k( 132) = ( 0.1636364 0.1636364 0.3272727), wk = 0.0028902 k( 133) = ( 0.1568182 0.1568182 0.3136364), wk = 0.0028902 k( 134) = ( 0.1500000 0.1500000 0.3000000), wk = 0.0028902 k( 135) = ( 0.1431818 0.1431818 0.2863636), wk = 0.0028902 k( 136) = ( 0.1363636 0.1363636 0.2727273), wk = 0.0028902 k( 137) = ( 0.1295455 0.1295455 0.2590909), wk = 0.0028902 k( 138) = ( 0.1227273 0.1227273 0.2454545), wk = 0.0028902 k( 139) = ( 0.1159091 0.1159091 0.2318182), wk = 0.0028902 k( 140) = ( 0.1090909 0.1090909 0.2181818), wk = 0.0028902 k( 141) = ( 0.1022727 0.1022727 0.2045454), wk = 0.0028902 k( 142) = ( 0.0954545 0.0954546 0.1909091), wk = 0.0028902 k( 143) = ( 0.0886364 0.0886364 0.1772727), wk = 0.0028902 k( 144) = ( 0.0818182 0.0818182 0.1636364), wk = 0.0028902 k( 145) = ( 0.0750000 0.0750000 0.1500000), wk = 0.0028902 k( 146) = ( 0.0681818 0.0681818 0.1363636), wk = 0.0028902 k( 147) = ( 0.0613636 0.0613636 0.1227273), wk = 0.0028902 k( 148) = ( 0.0545455 0.0545455 0.1090909), wk = 0.0028902 k( 149) = ( 0.0477273 0.0477273 0.0954545), wk = 0.0028902 k( 150) = ( 0.0409091 0.0409091 0.0818182), wk = 0.0028902 k( 151) = ( 0.0340909 0.0340909 0.0681818), wk = 0.0028902 k( 152) = ( 0.0272727 0.0272727 0.0545455), wk = 0.0028902 k( 153) = ( 0.0204545 0.0204545 0.0409091), wk = 0.0028902 k( 154) = ( 0.0136364 0.0136364 0.0272727), wk = 0.0028902 k( 155) = ( 0.0068182 0.0068182 0.0136364), wk = 0.0028902 k( 156) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028902 k( 157) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028902 k( 158) = ( 0.0111111 0.0111111 0.0111111), wk = 0.0028902 k( 159) = ( 0.0222222 0.0222222 0.0222222), wk = 0.0028902 k( 160) = ( 0.0333333 0.0333333 0.0333333), wk = 0.0028902 k( 161) = ( 0.0444444 0.0444444 0.0444444), wk = 0.0028902 k( 162) = ( 0.0555556 0.0555556 0.0555556), wk = 0.0028902 k( 163) = ( 0.0666667 0.0666667 0.0666667), wk = 0.0028902 k( 164) = ( 0.0777778 0.0777778 0.0777778), wk = 0.0028902 k( 165) = ( 0.0888889 0.0888889 0.0888889), wk = 0.0028902 k( 166) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0028902 k( 167) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0028902 k( 168) = ( 0.1222222 0.1222222 0.1222222), wk = 0.0028902 k( 169) = ( 0.1333333 0.1333333 0.1333333), wk = 0.0028902 k( 170) = ( 0.1444444 0.1444444 0.1444444), wk = 0.0028902 k( 171) = ( 0.1555556 0.1555556 0.1555556), wk = 0.0028902 k( 172) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0028902 k( 173) = ( 0.1777778 0.1777778 0.1777778), wk = 0.0028902 k( 174) = ( 0.1888889 0.1888889 0.1888889), wk = 0.0028902 k( 175) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0028902 k( 176) = ( 0.2111111 0.2111111 0.2111111), wk = 0.0028902 k( 177) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0028902 k( 178) = ( 0.2333333 0.2333333 0.2333333), wk = 0.0028902 k( 179) = ( 0.2444444 0.2444444 0.2444444), wk = 0.0028902 k( 180) = ( 0.2555556 0.2555556 0.2555556), wk = 0.0028902 k( 181) = ( 0.2666667 0.2666667 0.2666667), wk = 0.0028902 k( 182) = ( 0.2777778 0.2777778 0.2777778), wk = 0.0028902 k( 183) = ( 0.2888889 0.2888889 0.2888889), wk = 0.0028902 k( 184) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0028902 k( 185) = ( 0.3111111 0.3111111 0.3111111), wk = 0.0028902 k( 186) = ( 0.3222222 0.3222222 0.3222222), wk = 0.0028902 k( 187) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0028902 k( 188) = ( 0.3444444 0.3444444 0.3444444), wk = 0.0028902 k( 189) = ( 0.3555556 0.3555556 0.3555556), wk = 0.0028902 k( 190) = ( 0.3666667 0.3666667 0.3666667), wk = 0.0028902 k( 191) = ( 0.3777778 0.3777778 0.3777778), wk = 0.0028902 k( 192) = ( 0.3888889 0.3888889 0.3888889), wk = 0.0028902 k( 193) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0028902 k( 194) = ( 0.4111111 0.4111111 0.4111111), wk = 0.0028902 k( 195) = ( 0.4222222 0.4222222 0.4222222), wk = 0.0028902 k( 196) = ( 0.4333333 0.4333333 0.4333333), wk = 0.0028902 k( 197) = ( 0.4444444 0.4444444 0.4444444), wk = 0.0028902 k( 198) = ( 0.4555556 0.4555556 0.4555556), wk = 0.0028902 k( 199) = ( 0.4666667 0.4666667 0.4666667), wk = 0.0028902 k( 200) = ( 0.4777778 0.4777778 0.4777778), wk = 0.0028902 k( 201) = ( 0.4888889 0.4888889 0.4888889), wk = 0.0028902 k( 202) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028902 k( 203) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028902 k( 204) = ( 0.5039062 0.4921875 0.5039062), wk = 0.0028902 k( 205) = ( 0.5078125 0.4843750 0.5078125), wk = 0.0028902 k( 206) = ( 0.5117188 0.4765625 0.5117188), wk = 0.0028902 k( 207) = ( 0.5156250 0.4687500 0.5156250), wk = 0.0028902 k( 208) = ( 0.5195312 0.4609375 0.5195312), wk = 0.0028902 k( 209) = ( 0.5234375 0.4531250 0.5234375), wk = 0.0028902 k( 210) = ( 0.5273438 0.4453125 0.5273438), wk = 0.0028902 k( 211) = ( 0.5312500 0.4375000 0.5312500), wk = 0.0028902 k( 212) = ( 0.5351562 0.4296875 0.5351562), wk = 0.0028902 k( 213) = ( 0.5390625 0.4218750 0.5390625), wk = 0.0028902 k( 214) = ( 0.5429688 0.4140625 0.5429688), wk = 0.0028902 k( 215) = ( 0.5468750 0.4062500 0.5468750), wk = 0.0028902 k( 216) = ( 0.5507812 0.3984375 0.5507812), wk = 0.0028902 k( 217) = ( 0.5546875 0.3906250 0.5546875), wk = 0.0028902 k( 218) = ( 0.5585938 0.3828125 0.5585938), wk = 0.0028902 k( 219) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0028902 k( 220) = ( 0.5664062 0.3671875 0.5664062), wk = 0.0028902 k( 221) = ( 0.5703125 0.3593750 0.5703125), wk = 0.0028902 k( 222) = ( 0.5742188 0.3515625 0.5742188), wk = 0.0028902 k( 223) = ( 0.5781250 0.3437500 0.5781250), wk = 0.0028902 k( 224) = ( 0.5820312 0.3359375 0.5820312), wk = 0.0028902 k( 225) = ( 0.5859375 0.3281250 0.5859375), wk = 0.0028902 k( 226) = ( 0.5898438 0.3203125 0.5898438), wk = 0.0028902 k( 227) = ( 0.5937500 0.3125000 0.5937500), wk = 0.0028902 k( 228) = ( 0.5976562 0.3046875 0.5976562), wk = 0.0028902 k( 229) = ( 0.6015625 0.2968750 0.6015625), wk = 0.0028902 k( 230) = ( 0.6054688 0.2890625 0.6054688), wk = 0.0028902 k( 231) = ( 0.6093750 0.2812500 0.6093750), wk = 0.0028902 k( 232) = ( 0.6132812 0.2734375 0.6132812), wk = 0.0028902 k( 233) = ( 0.6171875 0.2656250 0.6171875), wk = 0.0028902 k( 234) = ( 0.6210938 0.2578125 0.6210938), wk = 0.0028902 k( 235) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028902 k( 236) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028902 k( 237) = ( 0.6184211 0.2500000 0.6315789), wk = 0.0028902 k( 238) = ( 0.6118421 0.2500000 0.6381579), wk = 0.0028902 k( 239) = ( 0.6052632 0.2500000 0.6447368), wk = 0.0028902 k( 240) = ( 0.5986842 0.2500000 0.6513158), wk = 0.0028902 k( 241) = ( 0.5921053 0.2500000 0.6578947), wk = 0.0028902 k( 242) = ( 0.5855263 0.2500000 0.6644737), wk = 0.0028902 k( 243) = ( 0.5789474 0.2500000 0.6710526), wk = 0.0028902 k( 244) = ( 0.5723684 0.2500000 0.6776316), wk = 0.0028902 k( 245) = ( 0.5657895 0.2500000 0.6842105), wk = 0.0028902 k( 246) = ( 0.5592105 0.2500000 0.6907895), wk = 0.0028902 k( 247) = ( 0.5526316 0.2500000 0.6973684), wk = 0.0028902 k( 248) = ( 0.5460526 0.2500000 0.7039474), wk = 0.0028902 k( 249) = ( 0.5394737 0.2500000 0.7105263), wk = 0.0028902 k( 250) = ( 0.5328947 0.2500000 0.7171053), wk = 0.0028902 k( 251) = ( 0.5263158 0.2500000 0.7236842), wk = 0.0028902 k( 252) = ( 0.5197368 0.2500000 0.7302632), wk = 0.0028902 k( 253) = ( 0.5131579 0.2500000 0.7368421), wk = 0.0028902 k( 254) = ( 0.5065789 0.2500000 0.7434211), wk = 0.0028902 k( 255) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028902 k( 256) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028902 k( 257) = ( 0.5000000 0.2567568 0.7432432), wk = 0.0028902 k( 258) = ( 0.5000000 0.2635135 0.7364865), wk = 0.0028902 k( 259) = ( 0.5000000 0.2702703 0.7297297), wk = 0.0028902 k( 260) = ( 0.5000000 0.2770270 0.7229730), wk = 0.0028902 k( 261) = ( 0.5000000 0.2837838 0.7162162), wk = 0.0028902 k( 262) = ( 0.5000000 0.2905405 0.7094595), wk = 0.0028902 k( 263) = ( 0.5000000 0.2972973 0.7027027), wk = 0.0028902 k( 264) = ( 0.5000000 0.3040541 0.6959460), wk = 0.0028902 k( 265) = ( 0.5000000 0.3108108 0.6891892), wk = 0.0028902 k( 266) = ( 0.5000000 0.3175676 0.6824324), wk = 0.0028902 k( 267) = ( 0.5000000 0.3243243 0.6756757), wk = 0.0028902 k( 268) = ( 0.5000000 0.3310811 0.6689189), wk = 0.0028902 k( 269) = ( 0.5000000 0.3378378 0.6621622), wk = 0.0028902 k( 270) = ( 0.5000000 0.3445946 0.6554054), wk = 0.0028902 k( 271) = ( 0.5000000 0.3513514 0.6486487), wk = 0.0028902 k( 272) = ( 0.5000000 0.3581081 0.6418919), wk = 0.0028902 k( 273) = ( 0.5000000 0.3648649 0.6351351), wk = 0.0028902 k( 274) = ( 0.5000000 0.3716216 0.6283784), wk = 0.0028902 k( 275) = ( 0.5000000 0.3783784 0.6216216), wk = 0.0028902 k( 276) = ( 0.5000000 0.3851351 0.6148649), wk = 0.0028902 k( 277) = ( 0.5000000 0.3918919 0.6081081), wk = 0.0028902 k( 278) = ( 0.5000000 0.3986486 0.6013513), wk = 0.0028902 k( 279) = ( 0.5000000 0.4054054 0.5945946), wk = 0.0028902 k( 280) = ( 0.5000000 0.4121622 0.5878378), wk = 0.0028902 k( 281) = ( 0.5000000 0.4189189 0.5810811), wk = 0.0028902 k( 282) = ( 0.5000000 0.4256757 0.5743243), wk = 0.0028902 k( 283) = ( 0.5000000 0.4324324 0.5675676), wk = 0.0028902 k( 284) = ( 0.5000000 0.4391892 0.5608108), wk = 0.0028902 k( 285) = ( 0.5000000 0.4459459 0.5540540), wk = 0.0028902 k( 286) = ( 0.5000000 0.4527027 0.5472973), wk = 0.0028902 k( 287) = ( 0.5000000 0.4594595 0.5405405), wk = 0.0028902 k( 288) = ( 0.5000000 0.4662162 0.5337838), wk = 0.0028902 k( 289) = ( 0.5000000 0.4729730 0.5270270), wk = 0.0028902 k( 290) = ( 0.5000000 0.4797297 0.5202703), wk = 0.0028902 k( 291) = ( 0.5000000 0.4864865 0.5135135), wk = 0.0028902 k( 292) = ( 0.5000000 0.4932432 0.5067568), wk = 0.0028902 k( 293) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028902 k( 294) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028902 k( 295) = ( 0.4960938 0.4960938 0.5078125), wk = 0.0028902 k( 296) = ( 0.4921875 0.4921875 0.5156250), wk = 0.0028902 k( 297) = ( 0.4882812 0.4882812 0.5234375), wk = 0.0028902 k( 298) = ( 0.4843750 0.4843750 0.5312500), wk = 0.0028902 k( 299) = ( 0.4804688 0.4804688 0.5390625), wk = 0.0028902 k( 300) = ( 0.4765625 0.4765625 0.5468750), wk = 0.0028902 k( 301) = ( 0.4726562 0.4726562 0.5546875), wk = 0.0028902 k( 302) = ( 0.4687500 0.4687500 0.5625000), wk = 0.0028902 k( 303) = ( 0.4648438 0.4648438 0.5703125), wk = 0.0028902 k( 304) = ( 0.4609375 0.4609375 0.5781250), wk = 0.0028902 k( 305) = ( 0.4570312 0.4570313 0.5859375), wk = 0.0028902 k( 306) = ( 0.4531250 0.4531250 0.5937500), wk = 0.0028902 k( 307) = ( 0.4492188 0.4492188 0.6015625), wk = 0.0028902 k( 308) = ( 0.4453125 0.4453125 0.6093750), wk = 0.0028902 k( 309) = ( 0.4414062 0.4414063 0.6171875), wk = 0.0028902 k( 310) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0028902 k( 311) = ( 0.4335938 0.4335938 0.6328125), wk = 0.0028902 k( 312) = ( 0.4296875 0.4296875 0.6406250), wk = 0.0028902 k( 313) = ( 0.4257812 0.4257812 0.6484375), wk = 0.0028902 k( 314) = ( 0.4218750 0.4218750 0.6562500), wk = 0.0028902 k( 315) = ( 0.4179688 0.4179688 0.6640625), wk = 0.0028902 k( 316) = ( 0.4140625 0.4140625 0.6718750), wk = 0.0028902 k( 317) = ( 0.4101562 0.4101563 0.6796875), wk = 0.0028902 k( 318) = ( 0.4062500 0.4062500 0.6875000), wk = 0.0028902 k( 319) = ( 0.4023438 0.4023438 0.6953125), wk = 0.0028902 k( 320) = ( 0.3984375 0.3984375 0.7031250), wk = 0.0028902 k( 321) = ( 0.3945312 0.3945313 0.7109375), wk = 0.0028902 k( 322) = ( 0.3906250 0.3906250 0.7187500), wk = 0.0028902 k( 323) = ( 0.3867188 0.3867188 0.7265625), wk = 0.0028902 k( 324) = ( 0.3828125 0.3828125 0.7343750), wk = 0.0028902 k( 325) = ( 0.3789062 0.3789063 0.7421875), wk = 0.0028902 k( 326) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028902 k( 327) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028902 k( 328) = ( 0.6184211 0.2368421 0.6184211), wk = 0.0028902 k( 329) = ( 0.6118421 0.2236842 0.6118421), wk = 0.0028902 k( 330) = ( 0.6052632 0.2105263 0.6052632), wk = 0.0028902 k( 331) = ( 0.5986842 0.1973684 0.5986842), wk = 0.0028902 k( 332) = ( 0.5921053 0.1842105 0.5921053), wk = 0.0028902 k( 333) = ( 0.5855263 0.1710526 0.5855263), wk = 0.0028902 k( 334) = ( 0.5789474 0.1578947 0.5789474), wk = 0.0028902 k( 335) = ( 0.5723684 0.1447368 0.5723684), wk = 0.0028902 k( 336) = ( 0.5657895 0.1315789 0.5657895), wk = 0.0028902 k( 337) = ( 0.5592105 0.1184210 0.5592105), wk = 0.0028902 k( 338) = ( 0.5526316 0.1052632 0.5526316), wk = 0.0028902 k( 339) = ( 0.5460526 0.0921053 0.5460526), wk = 0.0028902 k( 340) = ( 0.5394737 0.0789474 0.5394737), wk = 0.0028902 k( 341) = ( 0.5328947 0.0657895 0.5328947), wk = 0.0028902 k( 342) = ( 0.5263158 0.0526316 0.5263158), wk = 0.0028902 k( 343) = ( 0.5197368 0.0394737 0.5197368), wk = 0.0028902 k( 344) = ( 0.5131579 0.0263158 0.5131579), wk = 0.0028902 k( 345) = ( 0.5065789 0.0131579 0.5065789), wk = 0.0028902 k( 346) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028902 Dense grid: 36325 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 260, 34) NL pseudopotentials 0.17 Mb ( 130, 84) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1008) G-vector shells 0.00 Mb ( 301) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.54 Mb ( 260, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.09 Mb ( 84, 2, 34) The potential is recalculated from file : ./ZrCoSb.save/charge-density.dat Starting wfc are 46 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.2 secs Computing kpt #: 2 total cpu time spent up to now is 2.7 secs Computing kpt #: 3 total cpu time spent up to now is 3.1 secs Computing kpt #: 4 total cpu time spent up to now is 3.5 secs Computing kpt #: 5 total cpu time spent up to now is 3.9 secs Computing kpt #: 6 total cpu time spent up to now is 4.3 secs Computing kpt #: 7 total cpu time spent up to now is 4.6 secs Computing kpt #: 8 total cpu time spent up to now is 5.0 secs Computing kpt #: 9 total cpu time spent up to now is 5.5 secs Computing kpt #: 10 total cpu time spent up to now is 5.9 secs Computing kpt #: 11 total cpu time spent up to now is 6.3 secs Computing kpt #: 12 total cpu time spent up to now is 6.7 secs Computing kpt #: 13 total cpu time spent up to now is 7.1 secs Computing kpt #: 14 total cpu time spent up to now is 7.5 secs Computing kpt #: 15 total cpu time spent up to now is 7.9 secs Computing kpt #: 16 total cpu time spent up to now is 8.3 secs Computing kpt #: 17 total cpu time spent up to now is 8.7 secs Computing kpt #: 18 total cpu time spent up to now is 9.1 secs Computing kpt #: 19 total cpu time spent up to now is 9.5 secs Computing kpt #: 20 total cpu time spent up to now is 9.9 secs Computing kpt #: 21 total cpu time spent up to now is 10.3 secs Computing kpt #: 22 total cpu time spent up to now is 10.8 secs Computing kpt #: 23 total cpu time spent up to now is 11.1 secs Computing kpt #: 24 total cpu time spent up to now is 11.5 secs Computing kpt #: 25 total cpu time spent up to now is 11.9 secs Computing kpt #: 26 total cpu time spent up to now is 12.3 secs Computing kpt #: 27 total cpu time spent up to now is 12.6 secs Computing kpt #: 28 total cpu time spent up to now is 13.0 secs Computing kpt #: 29 total cpu time spent up to now is 13.4 secs Computing kpt #: 30 total cpu time spent up to now is 13.8 secs Computing kpt #: 31 total cpu time spent up to now is 14.2 secs Computing kpt #: 32 total cpu time spent up to now is 14.6 secs Computing kpt #: 33 total cpu time spent up to now is 15.0 secs Computing kpt #: 34 total cpu time spent up to now is 15.4 secs Computing kpt #: 35 total cpu time spent up to now is 15.8 secs Computing kpt #: 36 total cpu time spent up to now is 16.1 secs Computing kpt #: 37 total cpu time spent up to now is 16.5 secs Computing kpt #: 38 total cpu time spent up to now is 16.9 secs Computing kpt #: 39 total cpu time spent up to now is 17.3 secs Computing kpt #: 40 total cpu time spent up to now is 17.7 secs Computing kpt #: 41 total cpu time spent up to now is 18.0 secs Computing kpt #: 42 total cpu time spent up to now is 18.4 secs Computing kpt #: 43 total cpu time spent up to now is 18.8 secs Computing kpt #: 44 total cpu time spent up to now is 19.2 secs Computing kpt #: 45 total cpu time spent up to now is 19.6 secs Computing kpt #: 46 total cpu time spent up to now is 20.0 secs Computing kpt #: 47 total cpu time spent up to now is 20.4 secs Computing kpt #: 48 total cpu time spent up to now is 20.8 secs Computing kpt #: 49 total cpu time spent up to now is 21.2 secs Computing kpt #: 50 total cpu time spent up to now is 21.6 secs Computing kpt #: 51 total cpu time spent up to now is 22.0 secs Computing kpt #: 52 total cpu time spent up to now is 22.4 secs Computing kpt #: 53 total cpu time spent up to now is 22.9 secs Computing kpt #: 54 total cpu time spent up to now is 23.2 secs Computing kpt #: 55 total cpu time spent up to now is 23.6 secs Computing kpt #: 56 total cpu time spent up to now is 24.0 secs Computing kpt #: 57 total cpu time spent up to now is 24.5 secs Computing kpt #: 58 total cpu time spent up to now is 25.0 secs Computing kpt #: 59 total cpu time spent up to now is 25.5 secs Computing kpt #: 60 total cpu time spent up to now is 25.9 secs Computing kpt #: 61 total cpu time spent up to now is 26.3 secs Computing kpt #: 62 total cpu time spent up to now is 26.7 secs Computing kpt #: 63 total cpu time spent up to now is 27.1 secs Computing kpt #: 64 total cpu time spent up to now is 27.4 secs Computing kpt #: 65 total cpu time spent up to now is 27.8 secs Computing kpt #: 66 total cpu time spent up to now is 28.2 secs Computing kpt #: 67 total cpu time spent up to now is 28.6 secs Computing kpt #: 68 total cpu time spent up to now is 29.0 secs Computing kpt #: 69 total cpu time spent up to now is 29.4 secs Computing kpt #: 70 total cpu time spent up to now is 29.8 secs Computing kpt #: 71 total cpu time spent up to now is 30.1 secs Computing kpt #: 72 total cpu time spent up to now is 30.5 secs Computing kpt #: 73 total cpu time spent up to now is 30.8 secs Computing kpt #: 74 total cpu time spent up to now is 31.1 secs Computing kpt #: 75 total cpu time spent up to now is 31.5 secs Computing kpt #: 76 total cpu time spent up to now is 31.8 secs Computing kpt #: 77 total cpu time spent up to now is 32.2 secs Computing kpt #: 78 total cpu time spent up to now is 32.5 secs Computing kpt #: 79 total cpu time spent up to now is 32.8 secs Computing kpt #: 80 total cpu time spent up to now is 33.1 secs Computing kpt #: 81 total cpu time spent up to now is 33.4 secs Computing kpt #: 82 total cpu time spent up to now is 33.8 secs Computing kpt #: 83 total cpu time spent up to now is 34.2 secs Computing kpt #: 84 total cpu time spent up to now is 34.5 secs Computing kpt #: 85 total cpu time spent up to now is 35.1 secs Computing kpt #: 86 total cpu time spent up to now is 35.4 secs Computing kpt #: 87 total cpu time spent up to now is 35.7 secs Computing kpt #: 88 total cpu time spent up to now is 36.1 secs Computing kpt #: 89 total cpu time spent up to now is 36.4 secs Computing kpt #: 90 total cpu time spent up to now is 36.8 secs Computing kpt #: 91 total cpu time spent up to now is 37.2 secs Computing kpt #: 92 total cpu time spent up to now is 37.5 secs Computing kpt #: 93 total cpu time spent up to now is 37.9 secs Computing kpt #: 94 total cpu time spent up to now is 38.2 secs Computing kpt #: 95 total cpu time spent up to now is 38.6 secs Computing kpt #: 96 total cpu time spent up to now is 39.0 secs Computing kpt #: 97 total cpu time spent up to now is 39.4 secs Computing kpt #: 98 total cpu time spent up to now is 39.8 secs Computing kpt #: 99 total cpu time spent up to now is 40.1 secs Computing kpt #: 100 total cpu time spent up to now is 40.5 secs Computing kpt #: 101 total cpu time spent up to now is 40.9 secs Computing kpt #: 102 total cpu time spent up to now is 41.2 secs Computing kpt #: 103 total cpu time spent up to now is 41.6 secs Computing kpt #: 104 total cpu time spent up to now is 42.0 secs Computing kpt #: 105 total cpu time spent up to now is 42.4 secs Computing kpt #: 106 total cpu time spent up to now is 42.8 secs Computing kpt #: 107 total cpu time spent up to now is 43.2 secs Computing kpt #: 108 total cpu time spent up to now is 43.6 secs Computing kpt #: 109 total cpu time spent up to now is 44.0 secs Computing kpt #: 110 total cpu time spent up to now is 44.4 secs Computing kpt #: 111 total cpu time spent up to now is 44.7 secs Computing kpt #: 112 total cpu time spent up to now is 45.1 secs Computing kpt #: 113 total cpu time spent up to now is 45.5 secs Computing kpt #: 114 total cpu time spent up to now is 45.9 secs Computing kpt #: 115 total cpu time spent up to now is 46.2 secs Computing kpt #: 116 total cpu time spent up to now is 46.6 secs Computing kpt #: 117 total cpu time spent up to now is 46.9 secs Computing kpt #: 118 total cpu time spent up to now is 47.3 secs Computing kpt #: 119 total cpu time spent up to now is 47.6 secs Computing kpt #: 120 total cpu time spent up to now is 48.0 secs Computing kpt #: 121 total cpu time spent up to now is 48.4 secs Computing kpt #: 122 total cpu time spent up to now is 48.8 secs Computing kpt #: 123 total cpu time spent up to now is 49.1 secs Computing kpt #: 124 total cpu time spent up to now is 49.4 secs Computing kpt #: 125 total cpu time spent up to now is 49.8 secs Computing kpt #: 126 total cpu time spent up to now is 50.2 secs Computing kpt #: 127 total cpu time spent up to now is 50.6 secs Computing kpt #: 128 total cpu time spent up to now is 51.0 secs Computing kpt #: 129 total cpu time spent up to now is 51.4 secs Computing kpt #: 130 total cpu time spent up to now is 51.7 secs Computing kpt #: 131 total cpu time spent up to now is 52.1 secs Computing kpt #: 132 total cpu time spent up to now is 52.5 secs Computing kpt #: 133 total cpu time spent up to now is 52.9 secs Computing kpt #: 134 total cpu time spent up to now is 53.3 secs Computing kpt #: 135 total cpu time spent up to now is 53.7 secs Computing kpt #: 136 total cpu time spent up to now is 54.1 secs Computing kpt #: 137 total cpu time spent up to now is 54.5 secs Computing kpt #: 138 total cpu time spent up to now is 55.0 secs Computing kpt #: 139 total cpu time spent up to now is 55.4 secs Computing kpt #: 140 total cpu time spent up to now is 55.8 secs Computing kpt #: 141 total cpu time spent up to now is 56.2 secs Computing kpt #: 142 total cpu time spent up to now is 56.7 secs Computing kpt #: 143 total cpu time spent up to now is 57.1 secs Computing kpt #: 144 total cpu time spent up to now is 57.5 secs Computing kpt #: 145 total cpu time spent up to now is 57.9 secs Computing kpt #: 146 total cpu time spent up to now is 58.3 secs Computing kpt #: 147 total cpu time spent up to now is 58.7 secs Computing kpt #: 148 total cpu time spent up to now is 59.1 secs Computing kpt #: 149 total cpu time spent up to now is 59.5 secs Computing kpt #: 150 total cpu time spent up to now is 59.9 secs Computing kpt #: 151 total cpu time spent up to now is 60.3 secs Computing kpt #: 152 total cpu time spent up to now is 60.7 secs Computing kpt #: 153 total cpu time spent up to now is 61.1 secs Computing kpt #: 154 total cpu time spent up to now is 61.4 secs Computing kpt #: 155 total cpu time spent up to now is 61.9 secs Computing kpt #: 156 total cpu time spent up to now is 62.3 secs Computing kpt #: 157 total cpu time spent up to now is 62.7 secs Computing kpt #: 158 total cpu time spent up to now is 63.1 secs Computing kpt #: 159 total cpu time spent up to now is 63.5 secs Computing kpt #: 160 total cpu time spent up to now is 63.9 secs Computing kpt #: 161 total cpu time spent up to now is 64.3 secs Computing kpt #: 162 total cpu time spent up to now is 64.7 secs Computing kpt #: 163 total cpu time spent up to now is 65.1 secs Computing kpt #: 164 total cpu time spent up to now is 65.5 secs Computing kpt #: 165 total cpu time spent up to now is 65.9 secs Computing kpt #: 166 total cpu time spent up to now is 66.3 secs Computing kpt #: 167 total cpu time spent up to now is 66.9 secs Computing kpt #: 168 total cpu time spent up to now is 67.3 secs Computing kpt #: 169 total cpu time spent up to now is 67.7 secs Computing kpt #: 170 total cpu time spent up to now is 68.1 secs Computing kpt #: 171 total cpu time spent up to now is 68.4 secs Computing kpt #: 172 total cpu time spent up to now is 68.8 secs Computing kpt #: 173 total cpu time spent up to now is 69.2 secs Computing kpt #: 174 total cpu time spent up to now is 69.6 secs Computing kpt #: 175 total cpu time spent up to now is 70.0 secs Computing kpt #: 176 total cpu time spent up to now is 70.4 secs Computing kpt #: 177 total cpu time spent up to now is 70.8 secs Computing kpt #: 178 total cpu time spent up to now is 71.2 secs Computing kpt #: 179 total cpu time spent up to now is 71.6 secs Computing kpt #: 180 total cpu time spent up to now is 72.1 secs Computing kpt #: 181 total cpu time spent up to now is 72.4 secs Computing kpt #: 182 total cpu time spent up to now is 72.8 secs Computing kpt #: 183 total cpu time spent up to now is 73.2 secs Computing kpt #: 184 total cpu time spent up to now is 73.6 secs Computing kpt #: 185 total cpu time spent up to now is 74.0 secs Computing kpt #: 186 total cpu time spent up to now is 74.4 secs Computing kpt #: 187 total cpu time spent up to now is 74.9 secs Computing kpt #: 188 total cpu time spent up to now is 75.3 secs Computing kpt #: 189 total cpu time spent up to now is 75.7 secs Computing kpt #: 190 total cpu time spent up to now is 76.2 secs Computing kpt #: 191 total cpu time spent up to now is 76.6 secs Computing kpt #: 192 total cpu time spent up to now is 77.1 secs Computing kpt #: 193 total cpu time spent up to now is 77.5 secs Computing kpt #: 194 total cpu time spent up to now is 78.0 secs Computing kpt #: 195 total cpu time spent up to now is 78.4 secs Computing kpt #: 196 total cpu time spent up to now is 78.8 secs Computing kpt #: 197 total cpu time spent up to now is 79.2 secs Computing kpt #: 198 total cpu time spent up to now is 79.7 secs Computing kpt #: 199 total cpu time spent up to now is 80.2 secs Computing kpt #: 200 total cpu time spent up to now is 80.6 secs Computing kpt #: 201 total cpu time spent up to now is 81.0 secs Computing kpt #: 202 total cpu time spent up to now is 81.5 secs Computing kpt #: 203 total cpu time spent up to now is 81.9 secs Computing kpt #: 204 total cpu time spent up to now is 82.3 secs Computing kpt #: 205 total cpu time spent up to now is 82.8 secs Computing kpt #: 206 total cpu time spent up to now is 83.2 secs Computing kpt #: 207 total cpu time spent up to now is 83.6 secs Computing kpt #: 208 total cpu time spent up to now is 84.0 secs Computing kpt #: 209 total cpu time spent up to now is 84.4 secs Computing kpt #: 210 total cpu time spent up to now is 84.8 secs Computing kpt #: 211 total cpu time spent up to now is 85.3 secs Computing kpt #: 212 total cpu time spent up to now is 85.7 secs Computing kpt #: 213 total cpu time spent up to now is 86.1 secs Computing kpt #: 214 total cpu time spent up to now is 86.5 secs Computing kpt #: 215 total cpu time spent up to now is 86.9 secs Computing kpt #: 216 total cpu time spent up to now is 87.3 secs Computing kpt #: 217 total cpu time spent up to now is 87.7 secs Computing kpt #: 218 total cpu time spent up to now is 88.1 secs Computing kpt #: 219 total cpu time spent up to now is 88.4 secs Computing kpt #: 220 total cpu time spent up to now is 88.8 secs Computing kpt #: 221 total cpu time spent up to now is 89.2 secs Computing kpt #: 222 total cpu time spent up to now is 89.6 secs Computing kpt #: 223 total cpu time spent up to now is 90.0 secs Computing kpt #: 224 total cpu time spent up to now is 90.4 secs Computing kpt #: 225 total cpu time spent up to now is 90.8 secs Computing kpt #: 226 total cpu time spent up to now is 91.1 secs Computing kpt #: 227 total cpu time spent up to now is 91.5 secs Computing kpt #: 228 total cpu time spent up to now is 91.9 secs Computing kpt #: 229 total cpu time spent up to now is 92.3 secs Computing kpt #: 230 total cpu time spent up to now is 92.8 secs Computing kpt #: 231 total cpu time spent up to now is 93.2 secs Computing kpt #: 232 total cpu time spent up to now is 93.8 secs Computing kpt #: 233 total cpu time spent up to now is 94.3 secs Computing kpt #: 234 total cpu time spent up to now is 94.8 secs Computing kpt #: 235 total cpu time spent up to now is 95.1 secs Computing kpt #: 236 total cpu time spent up to now is 95.5 secs Computing kpt #: 237 total cpu time spent up to now is 95.9 secs Computing kpt #: 238 total cpu time spent up to now is 96.3 secs Computing kpt #: 239 total cpu time spent up to now is 96.6 secs Computing kpt #: 240 total cpu time spent up to now is 97.0 secs Computing kpt #: 241 total cpu time spent up to now is 97.4 secs Computing kpt #: 242 total cpu time spent up to now is 97.8 secs Computing kpt #: 243 total cpu time spent up to now is 98.2 secs Computing kpt #: 244 total cpu time spent up to now is 98.5 secs Computing kpt #: 245 total cpu time spent up to now is 98.9 secs Computing kpt #: 246 total cpu time spent up to now is 99.2 secs Computing kpt #: 247 total cpu time spent up to now is 99.6 secs Computing kpt #: 248 total cpu time spent up to now is 100.0 secs Computing kpt #: 249 total cpu time spent up to now is 100.4 secs Computing kpt #: 250 total cpu time spent up to now is 100.7 secs Computing kpt #: 251 total cpu time spent up to now is 101.0 secs Computing kpt #: 252 total cpu time spent up to now is 101.4 secs Computing kpt #: 253 total cpu time spent up to now is 101.7 secs Computing kpt #: 254 total cpu time spent up to now is 102.0 secs Computing kpt #: 255 total cpu time spent up to now is 102.3 secs Computing kpt #: 256 total cpu time spent up to now is 102.6 secs Computing kpt #: 257 total cpu time spent up to now is 103.0 secs Computing kpt #: 258 total cpu time spent up to now is 103.3 secs Computing kpt #: 259 total cpu time spent up to now is 103.6 secs Computing kpt #: 260 total cpu time spent up to now is 104.0 secs Computing kpt #: 261 total cpu time spent up to now is 104.3 secs Computing kpt #: 262 total cpu time spent up to now is 104.7 secs Computing kpt #: 263 total cpu time spent up to now is 105.0 secs Computing kpt #: 264 total cpu time spent up to now is 105.4 secs Computing kpt #: 265 total cpu time spent up to now is 105.7 secs Computing kpt #: 266 total cpu time spent up to now is 106.1 secs Computing kpt #: 267 total cpu time spent up to now is 106.4 secs Computing kpt #: 268 total cpu time spent up to now is 106.8 secs Computing kpt #: 269 total cpu time spent up to now is 107.2 secs Computing kpt #: 270 total cpu time spent up to now is 107.6 secs Computing kpt #: 271 total cpu time spent up to now is 108.0 secs Computing kpt #: 272 total cpu time spent up to now is 108.4 secs Computing kpt #: 273 total cpu time spent up to now is 108.8 secs Computing kpt #: 274 total cpu time spent up to now is 109.1 secs Computing kpt #: 275 total cpu time spent up to now is 109.5 secs Computing kpt #: 276 total cpu time spent up to now is 109.9 secs Computing kpt #: 277 total cpu time spent up to now is 110.3 secs Computing kpt #: 278 total cpu time spent up to now is 110.7 secs Computing kpt #: 279 total cpu time spent up to now is 111.0 secs Computing kpt #: 280 total cpu time spent up to now is 111.4 secs Computing kpt #: 281 total cpu time spent up to now is 111.8 secs Computing kpt #: 282 total cpu time spent up to now is 112.2 secs Computing kpt #: 283 total cpu time spent up to now is 112.6 secs Computing kpt #: 284 total cpu time spent up to now is 113.0 secs Computing kpt #: 285 total cpu time spent up to now is 113.5 secs Computing kpt #: 286 total cpu time spent up to now is 113.9 secs Computing kpt #: 287 total cpu time spent up to now is 114.3 secs Computing kpt #: 288 total cpu time spent up to now is 114.7 secs Computing kpt #: 289 total cpu time spent up to now is 115.1 secs Computing kpt #: 290 total cpu time spent up to now is 115.5 secs Computing kpt #: 291 total cpu time spent up to now is 115.9 secs Computing kpt #: 292 total cpu time spent up to now is 116.4 secs Computing kpt #: 293 total cpu time spent up to now is 116.9 secs Computing kpt #: 294 total cpu time spent up to now is 117.4 secs Computing kpt #: 295 total cpu time spent up to now is 117.8 secs Computing kpt #: 296 total cpu time spent up to now is 118.3 secs Computing kpt #: 297 total cpu time spent up to now is 118.7 secs Computing kpt #: 298 total cpu time spent up to now is 119.1 secs Computing kpt #: 299 total cpu time spent up to now is 119.5 secs Computing kpt #: 300 total cpu time spent up to now is 119.9 secs Computing kpt #: 301 total cpu time spent up to now is 120.3 secs Computing kpt #: 302 total cpu time spent up to now is 120.7 secs Computing kpt #: 303 total cpu time spent up to now is 121.1 secs Computing kpt #: 304 total cpu time spent up to now is 121.5 secs Computing kpt #: 305 total cpu time spent up to now is 121.9 secs Computing kpt #: 306 total cpu time spent up to now is 122.3 secs Computing kpt #: 307 total cpu time spent up to now is 122.7 secs Computing kpt #: 308 total cpu time spent up to now is 123.1 secs Computing kpt #: 309 total cpu time spent up to now is 123.5 secs Computing kpt #: 310 total cpu time spent up to now is 123.9 secs Computing kpt #: 311 total cpu time spent up to now is 124.3 secs Computing kpt #: 312 total cpu time spent up to now is 124.6 secs Computing kpt #: 313 total cpu time spent up to now is 125.0 secs Computing kpt #: 314 total cpu time spent up to now is 125.4 secs Computing kpt #: 315 total cpu time spent up to now is 125.8 secs Computing kpt #: 316 total cpu time spent up to now is 126.2 secs Computing kpt #: 317 total cpu time spent up to now is 126.6 secs Computing kpt #: 318 total cpu time spent up to now is 127.0 secs Computing kpt #: 319 total cpu time spent up to now is 127.4 secs Computing kpt #: 320 total cpu time spent up to now is 127.8 secs Computing kpt #: 321 total cpu time spent up to now is 128.2 secs Computing kpt #: 322 total cpu time spent up to now is 128.6 secs Computing kpt #: 323 total cpu time spent up to now is 129.0 secs Computing kpt #: 324 total cpu time spent up to now is 129.3 secs Computing kpt #: 325 total cpu time spent up to now is 129.7 secs Computing kpt #: 326 total cpu time spent up to now is 130.1 secs Computing kpt #: 327 total cpu time spent up to now is 130.5 secs Computing kpt #: 328 total cpu time spent up to now is 130.9 secs Computing kpt #: 329 total cpu time spent up to now is 131.2 secs Computing kpt #: 330 total cpu time spent up to now is 131.9 secs Computing kpt #: 331 total cpu time spent up to now is 132.4 secs Computing kpt #: 332 total cpu time spent up to now is 132.9 secs Computing kpt #: 333 total cpu time spent up to now is 133.3 secs Computing kpt #: 334 total cpu time spent up to now is 133.7 secs Computing kpt #: 335 total cpu time spent up to now is 134.1 secs Computing kpt #: 336 total cpu time spent up to now is 134.5 secs Computing kpt #: 337 total cpu time spent up to now is 135.0 secs Computing kpt #: 338 total cpu time spent up to now is 135.7 secs Computing kpt #: 339 total cpu time spent up to now is 136.1 secs Computing kpt #: 340 total cpu time spent up to now is 136.7 secs Computing kpt #: 341 total cpu time spent up to now is 137.2 secs Computing kpt #: 342 total cpu time spent up to now is 137.8 secs Computing kpt #: 343 total cpu time spent up to now is 138.2 secs Computing kpt #: 344 total cpu time spent up to now is 138.6 secs Computing kpt #: 345 total cpu time spent up to now is 139.0 secs Computing kpt #: 346 total cpu time spent up to now is 139.5 secs ethr = 3.85E-08, avg # of iterations = 17.1 total cpu time spent up to now is 139.5 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4573 PWs) bands (ev): -80.0196 -80.0196 -45.7199 -45.7199 -43.9890 -43.9890 -43.9890 -43.9890 -0.4929 -0.4929 6.8030 6.8030 7.1547 7.1547 7.1547 7.1547 9.0556 9.0556 9.0556 9.0556 11.5918 11.5918 11.5918 11.5918 11.6245 11.6245 13.3079 13.3079 13.3079 13.3079 13.4491 13.4491 15.3524 15.3524 k = 0.0096-0.0056 0.0079 ( 4573 PWs) bands (ev): -80.0196 -80.0196 -45.7199 -45.7199 -43.9890 -43.9890 -43.9890 -43.9890 -0.4917 -0.4917 6.8029 6.8029 7.1534 7.1534 7.1556 7.1556 9.0556 9.0556 9.0567 9.0567 11.5896 11.5896 11.5908 11.5908 11.6231 11.6231 13.2969 13.2969 13.3081 13.3081 13.4542 13.4542 15.3564 15.3564 k = 0.0192-0.0111 0.0157 ( 4585 PWs) bands (ev): -80.0199 -80.0199 -45.7200 -45.7200 -43.9891 -43.9891 -43.9890 -43.9890 -0.4881 -0.4881 6.8024 6.8024 7.1497 7.1497 7.1584 7.1584 9.0564 9.0564 9.0592 9.0592 11.5827 11.5827 11.5863 11.5863 11.6184 11.6184 13.2644 13.2644 13.3085 13.3085 13.4695 13.4695 15.3674 15.3674 k = 0.0288-0.0167 0.0236 ( 4601 PWs) bands (ev): -80.0203 -80.0203 -45.7201 -45.7201 -43.9891 -43.9891 -43.9891 -43.9891 -0.4821 -0.4821 6.8013 6.8013 7.1437 7.1437 7.1631 7.1631 9.0579 9.0579 9.0631 9.0631 11.5724 11.5724 11.5786 11.5786 11.6111 11.6111 13.2119 13.2119 13.3092 13.3092 13.4951 13.4951 15.3827 15.3827 k = 0.0385-0.0222 0.0314 ( 4597 PWs) bands (ev): -80.0202 -80.0202 -45.7201 -45.7201 -43.9891 -43.9891 -43.9891 -43.9891 -0.4737 -0.4737 6.7994 6.7994 7.1364 7.1364 7.1700 7.1700 9.0603 9.0603 9.0694 9.0694 11.5593 11.5593 11.5688 11.5688 11.6030 11.6030 13.1429 13.1429 13.3104 13.3104 13.5307 13.5307 15.3994 15.3994 k = 0.0481-0.0278 0.0393 ( 4589 PWs) bands (ev): -80.0200 -80.0200 -45.7201 -45.7201 -43.9891 -43.9891 -43.9890 -43.9890 -0.4629 -0.4629 6.7960 6.7960 7.1282 7.1282 7.1788 7.1788 9.0634 9.0634 9.0771 9.0771 11.5433 11.5433 11.5562 11.5562 11.5937 11.5937 13.0592 13.0592 13.3121 13.3121 13.5759 13.5759 15.4154 15.4154 k = 0.0577-0.0333 0.0471 ( 4589 PWs) bands (ev): -80.0200 -80.0200 -45.7201 -45.7201 -43.9891 -43.9891 -43.9891 -43.9891 -0.4497 -0.4497 6.7902 6.7902 7.1202 7.1202 7.1894 7.1894 9.0672 9.0672 9.0858 9.0858 11.5235 11.5235 11.5398 11.5398 11.5833 11.5833 12.9633 12.9633 13.3141 13.3141 13.6302 13.6302 15.4294 15.4294 k = 0.0673-0.0389 0.0550 ( 4589 PWs) bands (ev): -80.0200 -80.0200 -45.7201 -45.7201 -43.9891 -43.9891 -43.9891 -43.9891 -0.4343 -0.4343 6.7813 6.7813 7.1133 7.1133 7.2021 7.2021 9.0713 9.0713 9.0958 9.0958 11.5011 11.5011 11.5204 11.5204 11.5725 11.5725 12.8580 12.8580 13.3161 13.3161 13.6931 13.6931 15.4410 15.4410 k = 0.0769-0.0444 0.0628 ( 4577 PWs) bands (ev): -80.0196 -80.0196 -45.7200 -45.7200 -43.9891 -43.9891 -43.9890 -43.9890 -0.4165 -0.4165 6.7685 6.7685 7.1087 7.1087 7.2166 7.2166 9.0767 9.0767 9.1072 9.1072 11.4765 11.4765 11.4983 11.4983 11.5616 11.5616 12.7457 12.7457 13.3193 13.3193 13.7642 13.7642 15.4495 15.4495 k = 0.0865-0.0500 0.0707 ( 4577 PWs) bands (ev): -80.0196 -80.0196 -45.7200 -45.7200 -43.9891 -43.9891 -43.9890 -43.9890 -0.3965 -0.3965 6.7509 6.7509 7.1072 7.1072 7.2329 7.2329 9.0823 9.0823 9.1196 9.1196 11.4486 11.4486 11.4727 11.4727 11.5500 11.5500 12.6283 12.6283 13.3223 13.3223 13.8427 13.8427 15.4543 15.4543 k = 0.0962-0.0555 0.0785 ( 4581 PWs) bands (ev): -80.0197 -80.0197 -45.7200 -45.7200 -43.9891 -43.9891 -43.9891 -43.9891 -0.3742 -0.3742 6.7283 6.7283 7.1095 7.1095 7.2510 7.2510 9.0886 9.0886 9.1327 9.1327 11.4185 11.4185 11.4445 11.4445 11.5379 11.5379 12.5069 12.5069 13.3258 13.3258 13.9283 13.9283 15.4546 15.4546 k = 0.1058-0.0611 0.0864 ( 4577 PWs) bands (ev): -80.0196 -80.0196 -45.7200 -45.7200 -43.9891 -43.9891 -43.9890 -43.9890 -0.3498 -0.3498 6.7006 6.7006 7.1159 7.1159 7.2710 7.2710 9.0954 9.0954 9.1475 9.1475 11.3865 11.3865 11.4143 11.4143 11.5253 11.5253 12.3843 12.3843 13.3295 13.3295 14.0203 14.0203 15.4497 15.4497 k = 0.1154-0.0666 0.0942 ( 4573 PWs) bands (ev): -80.0195 -80.0195 -45.7200 -45.7200 -43.9891 -43.9891 -43.9890 -43.9890 -0.3233 -0.3233 6.6683 6.6683 7.1262 7.1262 7.2927 7.2927 9.1028 9.1028 9.1627 9.1627 11.3532 11.3532 11.3824 11.3824 11.5119 11.5119 12.2609 12.2609 13.3337 13.3337 14.1183 14.1183 15.4387 15.4387 k = 0.1250-0.0722 0.1021 ( 4569 PWs) bands (ev): -80.0194 -80.0194 -45.7200 -45.7200 -43.9891 -43.9891 -43.9890 -43.9890 -0.2947 -0.2947 6.6319 6.6319 7.1402 7.1402 7.3162 7.3162 9.1107 9.1107 9.1788 9.1788 11.3181 11.3181 11.3487 11.3487 11.4970 11.4970 12.1388 12.1388 13.3382 13.3382 14.2217 14.2217 15.4208 15.4208 k = 0.1346-0.0777 0.1099 ( 4561 PWs) bands (ev): -80.0192 -80.0192 -45.7199 -45.7199 -43.9891 -43.9891 -43.9889 -43.9889 -0.2642 -0.2642 6.5919 6.5919 7.1577 7.1577 7.3414 7.3414 9.1192 9.1192 9.1947 9.1947 11.2825 11.2825 11.3143 11.3143 11.4800 11.4800 12.0192 12.0192 13.3431 13.3431 14.3300 14.3300 15.3954 15.3954 k = 0.1442-0.0833 0.1178 ( 4565 PWs) bands (ev): -80.0193 -80.0193 -45.7200 -45.7200 -43.9891 -43.9891 -43.9890 -43.9890 -0.2317 -0.2317 6.5490 6.5490 7.1780 7.1780 7.3683 7.3683 9.1281 9.1281 9.2103 9.2103 11.2453 11.2453 11.2781 11.2781 11.4582 11.4582 11.9048 11.9048 13.3483 13.3483 14.4425 14.4425 15.3620 15.3620 k = 0.1538-0.0888 0.1256 ( 4573 PWs) bands (ev): -80.0195 -80.0195 -45.7200 -45.7200 -43.9891 -43.9891 -43.9891 -43.9891 -0.1974 -0.1974 6.5035 6.5035 7.2009 7.2009 7.3966 7.3966 9.1375 9.1375 9.2255 9.2255 11.2070 11.2070 11.2409 11.2409 11.4283 11.4283 11.8005 11.8005 13.3538 13.3538 14.5587 14.5587 15.3204 15.3204 k = 0.1635-0.0944 0.1335 ( 4564 PWs) bands (ev): -80.0193 -80.0193 -45.7200 -45.7200 -43.9891 -43.9891 -43.9891 -43.9891 -0.1613 -0.1613 6.4562 6.4562 7.2264 7.2264 7.4267 7.4267 9.1474 9.1474 9.2413 9.2413 11.1688 11.1688 11.2038 11.2038 11.3850 11.3850 11.7134 11.7134 13.3598 13.3598 14.6783 14.6783 15.2707 15.2707 k = 0.1731-0.0999 0.1413 ( 4580 PWs) bands (ev): -80.0197 -80.0197 -45.7201 -45.7201 -43.9893 -43.9893 -43.9891 -43.9891 -0.1235 -0.1235 6.4072 6.4072 7.2538 7.2538 7.4580 7.4580 9.1574 9.1574 9.2561 9.2561 11.1277 11.1277 11.1644 11.1644 11.3225 11.3225 11.6482 11.6482 13.3658 13.3658 14.7999 14.7999 15.2131 15.2131 k = 0.1827-0.1055 0.1492 ( 4588 PWs) bands (ev): -80.0199 -80.0199 -45.7202 -45.7202 -43.9893 -43.9893 -43.9892 -43.9892 -0.0842 -0.0842 6.3570 6.3570 7.2833 7.2833 7.4908 7.4908 9.1678 9.1678 9.2705 9.2705 11.0855 11.0855 11.1252 11.1252 11.2437 11.2437 11.6048 11.6048 13.3722 13.3722 14.9223 14.9223 15.1481 15.1481 k = 0.1923-0.1110 0.1570 ( 4588 PWs) bands (ev): -80.0199 -80.0199 -45.7202 -45.7202 -43.9894 -43.9894 -43.9892 -43.9892 -0.0433 -0.0433 6.3060 6.3060 7.3146 7.3146 7.5250 7.5250 9.1786 9.1786 9.2840 9.2840 11.0388 11.0388 11.0856 11.0856 11.1590 11.1590 11.5778 11.5778 13.3789 13.3789 15.0363 15.0363 15.0764 15.0764 k = 0.2019-0.1166 0.1649 ( 4584 PWs) bands (ev): -80.0198 -80.0198 -45.7202 -45.7202 -43.9894 -43.9894 -43.9892 -43.9892 -0.0011 -0.0011 6.2545 6.2545 7.3475 7.3475 7.5606 7.5606 9.1898 9.1898 9.2964 9.2964 10.9785 10.9785 11.0447 11.0447 11.0843 11.0843 11.5607 11.5607 13.3862 13.3862 14.9987 14.9987 15.0577 15.0577 k = 0.2115-0.1221 0.1727 ( 4576 PWs) bands (ev): -80.0196 -80.0196 -45.7202 -45.7202 -43.9894 -43.9894 -43.9891 -43.9891 0.0424 0.0424 6.2027 6.2027 7.3819 7.3819 7.5975 7.5975 9.2013 9.2013 9.3073 9.3073 10.8971 10.8971 11.0034 11.0034 11.0310 11.0310 11.5499 11.5499 13.3938 13.3938 14.9158 14.9158 14.9865 14.9865 k = 0.2212-0.1277 0.1806 ( 4576 PWs) bands (ev): -80.0196 -80.0196 -45.7202 -45.7202 -43.9894 -43.9894 -43.9892 -43.9892 0.0871 0.0871 6.1508 6.1508 7.4176 7.4176 7.6354 7.6354 9.2126 9.2126 9.3166 9.3166 10.8031 10.8031 10.9640 10.9640 10.9892 10.9892 11.5429 11.5429 13.4013 13.4013 14.8284 14.8284 14.9015 14.9015 k = 0.2308-0.1332 0.1884 ( 4576 PWs) bands (ev): -80.0196 -80.0196 -45.7202 -45.7202 -43.9894 -43.9894 -43.9892 -43.9892 0.1327 0.1327 6.0990 6.0990 7.4544 7.4544 7.6743 7.6743 9.2241 9.2241 9.3238 9.3238 10.7061 10.7061 10.9271 10.9271 10.9517 10.9517 11.5389 11.5389 13.4091 13.4091 14.7373 14.7373 14.8111 14.8111 k = 0.2404-0.1388 0.1963 ( 4576 PWs) bands (ev): -80.0196 -80.0196 -45.7202 -45.7202 -43.9894 -43.9894 -43.9892 -43.9892 0.1793 0.1793 6.0476 6.0476 7.4922 7.4922 7.7141 7.7141 9.2356 9.2356 9.3289 9.3289 10.6100 10.6100 10.8922 10.8922 10.9162 10.9162 11.5371 11.5371 13.4171 13.4171 14.6432 14.6432 14.7173 14.7173 k = 0.2500-0.1443 0.2041 ( 4584 PWs) bands (ev): -80.0198 -80.0198 -45.7203 -45.7203 -43.9895 -43.9895 -43.9892 -43.9892 0.2265 0.2265 5.9966 5.9966 7.5309 7.5309 7.7547 7.7547 9.2467 9.2467 9.3316 9.3316 10.5164 10.5164 10.8584 10.8584 10.8818 10.8818 11.5367 11.5367 13.4250 13.4250 14.5468 14.5468 14.6207 14.6207 k = 0.2596-0.1499 0.2120 ( 4576 PWs) bands (ev): -80.0196 -80.0196 -45.7202 -45.7202 -43.9894 -43.9894 -43.9892 -43.9892 0.2744 0.2744 5.9463 5.9463 7.5704 7.5704 7.7961 7.7961 9.2580 9.2580 9.3322 9.3322 10.4270 10.4270 10.8270 10.8270 10.8496 10.8496 11.5382 11.5382 13.4333 13.4333 14.4487 14.4487 14.5223 14.5223 k = 0.2692-0.1554 0.2198 ( 4576 PWs) bands (ev): -80.0196 -80.0196 -45.7202 -45.7202 -43.9894 -43.9894 -43.9892 -43.9892 0.3228 0.3228 5.8968 5.8968 7.6105 7.6105 7.8381 7.8381 9.2687 9.2687 9.3298 9.3298 10.3410 10.3410 10.7970 10.7970 10.8187 10.8187 11.5411 11.5411 13.4417 13.4417 14.3495 14.3495 14.4226 14.4226 k = 0.2788-0.1610 0.2277 ( 4560 PWs) bands (ev): -80.0192 -80.0192 -45.7201 -45.7201 -43.9894 -43.9894 -43.9891 -43.9891 0.3714 0.3714 5.8483 5.8483 7.6511 7.6511 7.8805 7.8805 9.2791 9.2791 9.3259 9.3259 10.2601 10.2601 10.7686 10.7686 10.7896 10.7896 11.5463 11.5463 13.4512 13.4512 14.2497 14.2497 14.3219 14.3219 k = 0.2885-0.1665 0.2355 ( 4568 PWs) bands (ev): -80.0194 -80.0194 -45.7202 -45.7202 -43.9895 -43.9895 -43.9891 -43.9891 0.4200 0.4200 5.8008 5.8008 7.6918 7.6918 7.9231 7.9231 9.2852 9.2852 9.3215 9.3215 10.1827 10.1827 10.7413 10.7413 10.7617 10.7617 11.5515 11.5515 13.4598 13.4598 14.1498 14.1498 14.2210 14.2210 k = 0.2981-0.1721 0.2434 ( 4568 PWs) bands (ev): -80.0194 -80.0194 -45.7202 -45.7202 -43.9895 -43.9895 -43.9892 -43.9892 0.4687 0.4687 5.7545 5.7545 7.7327 7.7327 7.9659 7.9659 9.2837 9.2837 9.3217 9.3217 10.1107 10.1107 10.7159 10.7159 10.7359 10.7359 11.5574 11.5574 13.4684 13.4684 14.0501 14.0501 14.1201 14.1201 k = 0.3077-0.1776 0.2512 ( 4568 PWs) bands (ev): -80.0193 -80.0193 -45.7202 -45.7202 -43.9895 -43.9895 -43.9892 -43.9892 0.5170 0.5170 5.7094 5.7094 7.7735 7.7735 8.0087 8.0087 9.2730 9.2730 9.3278 9.3278 10.0432 10.0432 10.6923 10.6923 10.7122 10.7122 11.5646 11.5646 13.4768 13.4768 13.9513 13.9513 14.0198 14.0198 k = 0.3173-0.1832 0.2591 ( 4576 PWs) bands (ev): -80.0195 -80.0195 -45.7203 -45.7203 -43.9896 -43.9896 -43.9892 -43.9892 0.5649 0.5649 5.6658 5.6658 7.8140 7.8140 8.0512 8.0512 9.2566 9.2566 9.3362 9.3362 9.9803 9.9803 10.6699 10.6699 10.6902 10.6902 11.5723 11.5723 13.4848 13.4848 13.8535 13.8535 13.9206 13.9206 k = 0.3269-0.1887 0.2669 ( 4576 PWs) bands (ev): -80.0195 -80.0195 -45.7203 -45.7203 -43.9896 -43.9896 -43.9893 -43.9893 0.6122 0.6122 5.6237 5.6237 7.8542 7.8542 8.0934 8.0934 9.2368 9.2368 9.3453 9.3453 9.9221 9.9221 10.6497 10.6497 10.6708 10.6708 11.5810 11.5810 13.4921 13.4921 13.7573 13.7573 13.8229 13.8229 k = 0.3365-0.1943 0.2748 ( 4576 PWs) bands (ev): -80.0195 -80.0195 -45.7203 -45.7203 -43.9896 -43.9896 -43.9893 -43.9893 0.6586 0.6586 5.5831 5.5831 7.8937 7.8937 8.1350 8.1350 9.2145 9.2145 9.3551 9.3551 9.8677 9.8677 10.6312 10.6312 10.6536 10.6536 11.5902 11.5902 13.4992 13.4992 13.6631 13.6631 13.7274 13.7274 k = 0.3462-0.1999 0.2826 ( 4564 PWs) bands (ev): -80.0192 -80.0192 -45.7202 -45.7202 -43.9895 -43.9895 -43.9892 -43.9892 0.7040 0.7040 5.5443 5.5443 7.9325 7.9325 8.1759 8.1759 9.1907 9.1907 9.3650 9.3650 9.8167 9.8167 10.6154 10.6154 10.6398 10.6398 11.6003 11.6003 13.5035 13.5035 13.5720 13.5720 13.6360 13.6360 k = 0.3558-0.2054 0.2905 ( 4564 PWs) bands (ev): -80.0192 -80.0192 -45.7202 -45.7202 -43.9895 -43.9895 -43.9892 -43.9892 0.7480 0.7480 5.5071 5.5071 7.9701 7.9701 8.2157 8.2157 9.1659 9.1659 9.3748 9.3748 9.7693 9.7693 10.6001 10.6001 10.6267 10.6267 11.6100 11.6100 13.4758 13.4758 13.5027 13.5027 13.5597 13.5597 k = 0.3654-0.2110 0.2983 ( 4564 PWs) bands (ev): -80.0192 -80.0192 -45.7202 -45.7202 -43.9895 -43.9895 -43.9892 -43.9892 0.7906 0.7906 5.4719 5.4719 8.0065 8.0065 8.2542 8.2542 9.1409 9.1409 9.3839 9.3839 9.7248 9.7248 10.5869 10.5869 10.6161 10.6161 11.6202 11.6202 13.3925 13.3925 13.4386 13.4386 13.5391 13.5391 k = 0.3750-0.2165 0.3062 ( 4552 PWs) bands (ev): -80.0189 -80.0189 -45.7201 -45.7201 -43.9895 -43.9895 -43.9892 -43.9892 0.8315 0.8315 5.4386 5.4386 8.0416 8.0416 8.2914 8.2914 9.1166 9.1166 9.3928 9.3928 9.6826 9.6826 10.5762 10.5762 10.6084 10.6084 11.6316 11.6316 13.3096 13.3096 13.3569 13.3569 13.5421 13.5421 k = 0.3846-0.2221 0.3140 ( 4552 PWs) bands (ev): -80.0189 -80.0189 -45.7202 -45.7202 -43.9895 -43.9895 -43.9892 -43.9892 0.8704 0.8704 5.4074 5.4074 8.0749 8.0749 8.3268 8.3268 9.0929 9.0929 9.4006 9.4006 9.6432 9.6432 10.5666 10.5666 10.6020 10.6020 11.6418 11.6418 13.2301 13.2301 13.2759 13.2759 13.5474 13.5474 k = 0.3942-0.2276 0.3219 ( 4556 PWs) bands (ev): -80.0190 -80.0190 -45.7202 -45.7202 -43.9895 -43.9895 -43.9892 -43.9892 0.9073 0.9073 5.3782 5.3782 8.1063 8.1063 8.3602 8.3602 9.0705 9.0705 9.4083 9.4083 9.6058 9.6058 10.5584 10.5584 10.5971 10.5971 11.6515 11.6515 13.1546 13.1546 13.1982 13.1982 13.5535 13.5535 k = 0.4038-0.2332 0.3297 ( 4556 PWs) bands (ev): -80.0190 -80.0190 -45.7202 -45.7202 -43.9895 -43.9895 -43.9892 -43.9892 0.9417 0.9417 5.3513 5.3513 8.1358 8.1358 8.3916 8.3916 9.0500 9.0500 9.4154 9.4154 9.5705 9.5705 10.5521 10.5521 10.5942 10.5942 11.6611 11.6611 13.0837 13.0837 13.1248 13.1248 13.5595 13.5595 k = 0.4135-0.2387 0.3376 ( 4544 PWs) bands (ev): -80.0187 -80.0187 -45.7201 -45.7201 -43.9895 -43.9895 -43.9892 -43.9892 0.9736 0.9736 5.3267 5.3267 8.1631 8.1631 8.4208 8.4208 9.0315 9.0315 9.4224 9.4224 9.5371 9.5371 10.5484 10.5484 10.5938 10.5938 11.6707 11.6707 13.0177 13.0177 13.0561 13.0561 13.5656 13.5656 k = 0.4231-0.2443 0.3454 ( 4544 PWs) bands (ev): -80.0187 -80.0187 -45.7201 -45.7201 -43.9895 -43.9895 -43.9892 -43.9892 1.0028 1.0028 5.3044 5.3044 8.1880 8.1880 8.4474 8.4474 9.0151 9.0151 9.4284 9.4284 9.5064 9.5064 10.5449 10.5449 10.5936 10.5936 11.6792 11.6792 12.9572 12.9572 12.9927 12.9927 13.5709 13.5709 k = 0.4327-0.2498 0.3533 ( 4544 PWs) bands (ev): -80.0187 -80.0187 -45.7201 -45.7201 -43.9895 -43.9895 -43.9892 -43.9892 1.0290 1.0290 5.2845 5.2845 8.2103 8.2103 8.4712 8.4712 9.0009 9.0009 9.4337 9.4337 9.4783 9.4783 10.5427 10.5427 10.5945 10.5945 11.6870 11.6870 12.9025 12.9025 12.9352 12.9352 13.5756 13.5756 k = 0.4423-0.2554 0.3611 ( 4528 PWs) bands (ev): -80.0183 -80.0183 -45.7200 -45.7200 -43.9894 -43.9894 -43.9891 -43.9891 1.0521 1.0521 5.2672 5.2672 8.2300 8.2300 8.4924 8.4924 8.9889 8.9889 9.4383 9.4383 9.4536 9.4536 10.5425 10.5425 10.5972 10.5972 11.6941 11.6941 12.8540 12.8540 12.8840 12.8840 13.5799 13.5799 k = 0.4519-0.2609 0.3690 ( 4516 PWs) bands (ev): -80.0179 -80.0179 -45.7199 -45.7199 -43.9893 -43.9893 -43.9891 -43.9891 1.0719 1.0719 5.2524 5.2524 8.2469 8.2469 8.5105 8.5105 8.9792 8.9792 9.4306 9.4306 9.4434 9.4434 10.5428 10.5428 10.6001 10.6001 11.7004 11.7004 12.8123 12.8123 12.8396 12.8396 13.5820 13.5820 k = 0.4615-0.2665 0.3768 ( 4516 PWs) bands (ev): -80.0179 -80.0179 -45.7199 -45.7199 -43.9893 -43.9893 -43.9891 -43.9891 1.0883 1.0883 5.2402 5.2402 8.2608 8.2608 8.5254 8.5254 8.9715 8.9715 9.4121 9.4121 9.4463 9.4463 10.5427 10.5427 10.6023 10.6023 11.7055 11.7055 12.7777 12.7777 12.8025 12.8025 13.5667 13.5667 k = 0.4712-0.2720 0.3847 ( 4520 PWs) bands (ev): -80.0180 -80.0180 -45.7199 -45.7199 -43.9893 -43.9893 -43.9891 -43.9891 1.1012 1.1012 5.2307 5.2307 8.2717 8.2717 8.5371 8.5371 8.9657 8.9657 9.3971 9.3971 9.4487 9.4487 10.5426 10.5426 10.6039 10.6039 11.7095 11.7095 12.7504 12.7504 12.7730 12.7730 13.5476 13.5476 k = 0.4808-0.2776 0.3925 ( 4544 PWs) bands (ev): -80.0186 -80.0186 -45.7201 -45.7201 -43.9894 -43.9894 -43.9892 -43.9892 1.1104 1.1104 5.2238 5.2238 8.2795 8.2795 8.5454 8.5454 8.9613 8.9613 9.3851 9.3851 9.4499 9.4499 10.5422 10.5422 10.6049 10.6049 11.7111 11.7111 12.7308 12.7308 12.7517 12.7517 13.5326 13.5326 k = 0.4904-0.2831 0.4004 ( 4552 PWs) bands (ev): -80.0188 -80.0188 -45.7202 -45.7202 -43.9895 -43.9895 -43.9893 -43.9893 1.1160 1.1160 5.2197 5.2197 8.2841 8.2841 8.5504 8.5504 8.9588 8.9588 9.3784 9.3784 9.4510 9.4510 10.5419 10.5419 10.6055 10.6055 11.7122 11.7122 12.7189 12.7189 12.7387 12.7387 13.5243 13.5243 k = 0.5000-0.2887 0.4082 ( 4568 PWs) bands (ev): -80.0192 -80.0192 -45.7203 -45.7203 -43.9896 -43.9896 -43.9893 -43.9893 1.1179 1.1179 5.2182 5.2182 8.2856 8.2856 8.5520 8.5520 8.9580 8.9580 9.3752 9.3752 9.4511 9.4511 10.5413 10.5413 10.6051 10.6051 11.7127 11.7127 12.7150 12.7150 12.7344 12.7344 13.5202 13.5202 k = 0.5000-0.2887 0.4082 ( 4568 PWs) bands (ev): -80.0192 -80.0192 -45.7203 -45.7203 -43.9896 -43.9896 -43.9893 -43.9893 1.1179 1.1179 5.2182 5.2182 8.2856 8.2856 8.5520 8.5520 8.9580 8.9580 9.3752 9.3752 9.4511 9.4511 10.5413 10.5413 10.6051 10.6051 11.7127 11.7127 12.7150 12.7150 12.7344 12.7344 13.5202 13.5202 k = 0.5000-0.2776 0.4161 ( 4560 PWs) bands (ev): -80.0190 -80.0190 -45.7202 -45.7202 -43.9896 -43.9896 -43.9893 -43.9893 1.1167 1.1191 5.2187 5.2212 8.2783 8.2864 8.5457 8.5510 8.9579 8.9590 9.3779 9.3805 9.4520 9.4526 10.5385 10.5440 10.6028 10.6074 11.7125 11.7125 12.7086 12.7127 12.7299 12.7349 13.5257 13.5263 k = 0.5000-0.2665 0.4240 ( 4544 PWs) bands (ev): -80.0186 -80.0186 -45.7201 -45.7201 -43.9895 -43.9895 -43.9892 -43.9892 1.1156 1.1202 5.2227 5.2278 8.2639 8.2808 8.5323 8.5437 8.9585 8.9607 9.3875 9.3931 9.4544 9.4557 10.5361 10.5473 10.6009 10.6102 11.7109 11.7109 12.6861 12.6979 12.7303 12.7363 13.5374 13.5389 k = 0.5000-0.2554 0.4318 ( 4538 PWs) bands (ev): -80.0185 -80.0185 -45.7201 -45.7200 -43.9895 -43.9895 -43.9891 -43.9891 1.1145 1.1214 5.2302 5.2380 8.2414 8.2681 8.5132 8.5320 8.9593 8.9627 9.4028 9.4120 9.4587 9.4612 10.5325 10.5496 10.5978 10.6121 11.7065 11.7067 12.6500 12.6688 12.7360 12.7427 13.5467 13.5475 k = 0.5000-0.2443 0.4397 ( 4532 PWs) bands (ev): -80.0183 -80.0183 -45.7201 -45.7200 -43.9895 -43.9894 -43.9891 -43.9891 1.1133 1.1226 5.2412 5.2517 8.2099 8.2476 8.4910 8.5182 8.9605 8.9652 9.4218 9.4362 9.4641 9.4691 10.5284 10.5518 10.5944 10.6142 11.7002 11.7007 12.6056 12.6302 12.7450 12.7529 13.5499 13.5512 k = 0.5000-0.2332 0.4475 ( 4540 PWs) bands (ev): -80.0185 -80.0185 -45.7201 -45.7201 -43.9895 -43.9894 -43.9892 -43.9892 1.1122 1.1237 5.2556 5.2689 8.1691 8.2179 8.4682 8.5043 8.9619 8.9681 9.4410 9.4628 9.4711 9.4803 10.5235 10.5534 10.5902 10.6159 11.6920 11.6929 12.5561 12.5858 12.7567 12.7658 13.5486 13.5521 k = 0.5000-0.2221 0.4554 ( 4548 PWs) bands (ev): -80.0187 -80.0187 -45.7202 -45.7201 -43.9896 -43.9895 -43.9892 -43.9892 1.1112 1.1248 5.2733 5.2895 8.1193 8.1786 8.4469 8.4913 8.9637 8.9714 9.4578 9.4775 9.4943 9.4982 10.5178 10.5543 10.5854 10.6173 11.6824 11.6838 12.5041 12.5383 12.7707 12.7811 13.5454 13.5510 k = 0.5000-0.2110 0.4632 ( 4554 PWs) bands (ev): -80.0189 -80.0189 -45.7203 -45.7201 -43.9896 -43.9895 -43.9893 -43.9893 1.1101 1.1259 5.2943 5.3137 8.0614 8.1301 8.4284 8.4799 8.9659 8.9750 9.4717 9.4870 9.5214 9.5254 10.5115 10.5548 10.5805 10.6190 11.6717 11.6738 12.4512 12.4897 12.7868 12.7983 13.5414 13.5488 k = 0.5000-0.1999 0.4711 ( 4554 PWs) bands (ev): -80.0189 -80.0189 -45.7203 -45.7201 -43.9896 -43.9895 -43.9893 -43.9893 1.1091 1.1270 5.3185 5.3413 7.9966 8.0735 8.4126 8.4700 8.9685 8.9792 9.4844 9.4980 9.5481 9.5572 10.5046 10.5541 10.5762 10.6209 11.6606 11.6636 12.3986 12.4411 12.8045 12.8171 13.5366 13.5458 k = 0.5000-0.1887 0.4789 ( 4562 PWs) bands (ev): -80.0191 -80.0191 -45.7203 -45.7202 -43.9897 -43.9895 -43.9893 -43.9893 1.1081 1.1281 5.3457 5.3722 7.9261 8.0103 8.3991 8.4612 8.9711 8.9835 9.4970 9.5103 9.5756 9.5887 10.4964 10.5509 10.5726 10.6225 11.6481 11.6522 12.3473 12.3936 12.8235 12.8371 13.5310 13.5418 k = 0.5000-0.1776 0.4868 ( 4562 PWs) bands (ev): -80.0191 -80.0191 -45.7203 -45.7202 -43.9897 -43.9895 -43.9894 -43.9893 1.1072 1.1291 5.3760 5.4065 7.8510 7.9420 8.3873 8.4534 8.9742 8.9882 9.5102 9.5236 9.6027 9.6192 10.4880 10.5454 10.5716 10.6250 11.6358 11.6411 12.2977 12.3478 12.8435 12.8581 13.5253 13.5377 k = 0.5000-0.1665 0.4946 ( 4550 PWs) bands (ev): -80.0188 -80.0188 -45.7203 -45.7201 -43.9896 -43.9894 -43.9893 -43.9893 1.1063 1.1301 5.4092 5.4441 7.7723 7.8699 8.3769 8.4465 8.9775 8.9932 9.5243 9.5381 9.6294 9.6489 10.4796 10.5385 10.5724 10.6280 11.6237 11.6303 12.2504 12.3042 12.8643 12.8797 13.5197 13.5335 k = 0.5000-0.1554 0.5025 ( 4550 PWs) bands (ev): -80.0188 -80.0188 -45.7203 -45.7201 -43.9896 -43.9894 -43.9893 -43.9893 1.1055 1.1310 5.4450 5.4848 7.6906 7.7950 8.3675 8.4402 8.9809 8.9981 9.5389 9.5536 9.6543 9.6763 10.4696 10.5290 10.5737 10.6310 11.6111 11.6192 12.2055 12.2629 12.8853 12.9016 13.5135 13.5287 k = 0.5000-0.1443 0.5103 ( 4546 PWs) bands (ev): -80.0187 -80.0187 -45.7203 -45.7201 -43.9896 -43.9894 -43.9893 -43.9893 1.1047 1.1319 5.4832 5.5286 7.6069 7.7183 8.3589 8.4343 8.9843 9.0031 9.5542 9.5699 9.6778 9.7018 10.4594 10.5190 10.5755 10.6342 11.5987 11.6085 12.1635 12.2244 12.9065 12.9234 13.5073 13.5238 k = 0.5000-0.1332 0.5182 ( 4556 PWs) bands (ev): -80.0190 -80.0190 -45.7203 -45.7202 -43.9897 -43.9895 -43.9894 -43.9893 1.1039 1.1328 5.5237 5.5752 7.5216 7.6405 8.3509 8.4289 8.9875 9.0078 9.5698 9.5870 9.6991 9.7248 10.4478 10.5073 10.5765 10.6366 11.5861 11.5975 12.1243 12.1887 12.9273 12.9450 13.5010 13.5188 k = 0.5000-0.1221 0.5260 ( 4556 PWs) bands (ev): -80.0190 -80.0190 -45.7204 -45.7202 -43.9897 -43.9895 -43.9894 -43.9893 1.1032 1.1335 5.5662 5.6247 7.4353 7.5624 8.3436 8.4238 8.9907 9.0125 9.5860 9.6048 9.7190 9.7458 10.4365 10.4957 10.5781 10.6396 11.5742 11.5873 12.0883 12.1559 12.9476 12.9659 13.4949 13.5139 k = 0.5000-0.1110 0.5339 ( 4554 PWs) bands (ev): -80.0189 -80.0189 -45.7203 -45.7201 -43.9897 -43.9895 -43.9893 -43.9893 1.1025 1.1343 5.6102 5.6767 7.3488 7.4849 8.3369 8.4192 8.9939 9.0170 9.6024 9.6234 9.7373 9.7644 10.4249 10.4836 10.5796 10.6425 11.5629 11.5778 12.0554 12.1262 12.9670 12.9860 13.4890 13.5091 k = 0.5000-0.0999 0.5417 ( 4550 PWs) bands (ev): -80.0188 -80.0188 -45.7203 -45.7201 -43.9897 -43.9894 -43.9893 -43.9893 1.1020 1.1350 5.6553 5.7311 7.2623 7.4086 8.3307 8.4149 8.9969 9.0214 9.6189 9.6423 9.7534 9.7803 10.4134 10.4715 10.5815 10.6458 11.5524 11.5690 12.0257 12.0994 12.9854 13.0049 13.4834 13.5045 k = 0.5000-0.0888 0.5496 ( 4542 PWs) bands (ev): -80.0186 -80.0186 -45.7203 -45.7200 -43.9896 -43.9894 -43.9893 -43.9892 1.1014 1.1356 5.7010 5.7875 7.1767 7.3345 8.3252 8.4110 8.9999 9.0255 9.6352 9.6615 9.7679 9.7939 10.4024 10.4598 10.5828 10.6484 11.5429 11.5613 11.9993 12.0756 13.0026 13.0226 13.4784 13.5004 k = 0.5000-0.0777 0.5574 ( 4546 PWs) bands (ev): -80.0188 -80.0188 -45.7203 -45.7201 -43.9897 -43.9894 -43.9893 -43.9893 1.1010 1.1361 5.7464 5.8455 7.0924 7.2633 8.3202 8.4075 9.0023 9.0291 9.6507 9.6804 9.7799 9.8041 10.3914 10.4480 10.5835 10.6505 11.5339 11.5538 11.9760 12.0547 13.0182 13.0386 13.4734 13.4963 k = 0.5000-0.0666 0.5653 ( 4548 PWs) bands (ev): -80.0188 -80.0188 -45.7203 -45.7201 -43.9897 -43.9895 -43.9893 -43.9893 1.1005 1.1366 5.7908 5.9044 7.0103 7.1964 8.3158 8.4044 9.0047 9.0324 9.6654 9.6990 9.7896 9.8113 10.3810 10.4367 10.5846 10.6528 11.5261 11.5476 11.9558 12.0368 13.0321 13.0530 13.4690 13.4927 k = 0.5000-0.0555 0.5731 ( 4548 PWs) bands (ev): -80.0188 -80.0188 -45.7203 -45.7201 -43.9897 -43.9895 -43.9893 -43.9893 1.1002 1.1370 5.8328 5.9633 6.9316 7.1350 8.3121 8.4018 9.0067 9.0352 9.6790 9.7171 9.7973 9.8154 10.3719 10.4268 10.5857 10.6550 11.5192 11.5420 11.9388 12.0217 13.0441 13.0654 13.4652 13.4896 k = 0.5000-0.0444 0.5810 ( 4544 PWs) bands (ev): -80.0187 -80.0187 -45.7203 -45.7201 -43.9897 -43.9894 -43.9893 -43.9892 1.0999 1.1373 5.8711 6.0207 6.8578 7.0806 8.3090 8.3996 9.0084 9.0376 9.6910 9.7347 9.8039 9.8172 10.3640 10.4181 10.5866 10.6569 11.5135 11.5375 11.9250 12.0094 13.0541 13.0758 13.4621 13.4870 k = 0.5000-0.0333 0.5888 ( 4542 PWs) bands (ev): -80.0187 -80.0187 -45.7203 -45.7200 -43.9897 -43.9894 -43.9893 -43.9892 1.0997 1.1376 5.9040 6.0742 6.7914 7.0353 8.3066 8.3979 9.0097 9.0394 9.7011 9.7510 9.8084 9.8161 10.3578 10.4111 10.5872 10.6583 11.5090 11.5340 11.9143 11.9999 13.0621 13.0839 13.4597 13.4850 k = 0.5000-0.0222 0.5967 ( 4552 PWs) bands (ev): -80.0189 -80.0189 -45.7204 -45.7201 -43.9897 -43.9895 -43.9894 -43.9892 1.0995 1.1378 5.9294 6.1198 6.7365 7.0008 8.3049 8.3966 9.0104 9.0406 9.7086 9.7652 9.8104 9.8117 10.3530 10.4058 10.5871 10.6587 11.5054 11.5311 11.9066 11.9931 13.0677 13.0898 13.4578 13.4835 k = 0.5000-0.0111 0.6045 ( 4540 PWs) bands (ev): -80.0186 -80.0186 -45.7203 -45.7200 -43.9896 -43.9894 -43.9893 -43.9892 1.0994 1.1379 5.9456 6.1518 6.6990 6.9792 8.3039 8.3959 9.0114 9.0417 9.7134 9.7773 9.8067 9.8125 10.3503 10.4027 10.5883 10.6603 11.5040 11.5301 11.9021 11.9891 13.0712 13.0935 13.4567 13.4826 k = 0.5000-0.0000 0.6124 ( 4540 PWs) bands (ev): -80.0186 -80.0186 -45.7203 -45.7200 -43.9896 -43.9894 -43.9893 -43.9892 1.0994 1.1380 5.9511 6.1636 6.6854 6.9718 8.3035 8.3957 9.0116 9.0420 9.7150 9.7830 9.8032 9.8130 10.3494 10.4016 10.5884 10.6605 11.5033 11.5296 11.9005 11.9878 13.0724 13.0946 13.4564 13.4823 k = 0.5000-0.0000 0.6124 ( 4540 PWs) bands (ev): -80.0186 -80.0186 -45.7203 -45.7200 -43.9896 -43.9894 -43.9893 -43.9892 1.0994 1.1380 5.9511 6.1636 6.6854 6.9718 8.3035 8.3957 9.0116 9.0420 9.7150 9.7830 9.8032 9.8130 10.3494 10.4016 10.5884 10.6605 11.5033 11.5296 11.9005 11.9878 13.0724 13.0946 13.4564 13.4823 k = 0.4934 0.0114 0.6124 ( 4540 PWs) bands (ev): -80.0186 -80.0186 -45.7203 -45.7200 -43.9896 -43.9894 -43.9893 -43.9892 1.0990 1.1376 5.9490 6.1584 6.6916 6.9750 8.3027 8.3947 9.0122 9.0426 9.7148 9.7806 9.8054 9.8131 10.3501 10.4023 10.5883 10.6604 11.5038 11.5300 11.9012 11.9884 13.0696 13.0919 13.4596 13.4863 k = 0.4868 0.0228 0.6124 ( 4548 PWs) bands (ev): -80.0188 -80.0188 -45.7203 -45.7201 -43.9897 -43.9895 -43.9893 -43.9892 1.0981 1.1365 5.9426 6.1441 6.7090 6.9843 8.3002 8.3916 9.0138 9.0442 9.7140 9.7751 9.8097 9.8133 10.3519 10.4038 10.5873 10.6592 11.5047 11.5307 11.9034 11.9903 13.0607 13.0834 13.4695 13.4983 k = 0.4803 0.0342 0.6124 ( 4546 PWs) bands (ev): -80.0187 -80.0187 -45.7203 -45.7201 -43.9897 -43.9894 -43.9893 -43.9893 1.0966 1.1348 5.9327 6.1226 6.7355 6.9992 8.2960 8.3864 9.0169 9.0471 9.7128 9.7688 9.8126 9.8170 10.3550 10.4063 10.5871 10.6587 11.5068 11.5328 11.9071 11.9934 13.0463 13.0694 13.4864 13.5178 k = 0.4737 0.0456 0.6124 ( 4541 PWs) bands (ev): -80.0186 -80.0186 -45.7203 -45.7200 -43.9897 -43.9894 -43.9893 -43.9892 1.0946 1.1326 5.9198 6.0964 6.7685 7.0189 8.2902 8.3791 9.0208 9.0508 9.7115 9.7622 9.8135 9.8230 10.3606 10.4111 10.5862 10.6575 11.5092 11.5352 11.9123 11.9978 13.0271 13.0506 13.5096 13.5439 k = 0.4671 0.0570 0.6124 ( 4545 PWs) bands (ev): -80.0187 -80.0187 -45.7203 -45.7201 -43.9897 -43.9894 -43.9893 -43.9893 1.0924 1.1300 5.9045 6.0674 6.8059 7.0427 8.2828 8.3697 9.0254 9.0550 9.7101 9.7556 9.8136 9.8289 10.3669 10.4164 10.5846 10.6555 11.5118 11.5378 11.9190 12.0032 13.0041 13.0278 13.5384 13.5752 k = 0.4605 0.0684 0.6124 ( 4547 PWs) bands (ev): -80.0188 -80.0188 -45.7203 -45.7201 -43.9897 -43.9894 -43.9893 -43.9893 1.0899 1.1271 5.8876 6.0372 6.8458 7.0697 8.2740 8.3584 9.0308 9.0600 9.7087 9.7490 9.8138 9.8349 10.3742 10.4226 10.5829 10.6532 11.5150 11.5410 11.9272 12.0097 12.9786 13.0024 13.5721 13.6110 k = 0.4539 0.0798 0.6124 ( 4551 PWs) bands (ev): -80.0189 -80.0189 -45.7204 -45.7201 -43.9897 -43.9895 -43.9893 -43.9893 1.0872 1.1241 5.8697 6.0069 6.8871 7.0991 8.2639 8.3452 9.0367 9.0653 9.7072 9.7428 9.8139 9.8406 10.3828 10.4297 10.5806 10.6504 11.5182 11.5444 11.9368 12.0171 12.9514 12.9751 13.6095 13.6501 k = 0.4474 0.0912 0.6124 ( 4551 PWs) bands (ev): -80.0189 -80.0189 -45.7204 -45.7201 -43.9897 -43.9895 -43.9893 -43.9893 1.0845 1.1209 5.8515 5.9774 6.9286 7.1302 8.2527 8.3304 9.0430 9.0709 9.7060 9.7369 9.8144 9.8466 10.3921 10.4375 10.5782 10.6474 11.5218 11.5482 11.9476 12.0254 12.9235 12.9468 13.6504 13.6923 k = 0.4408 0.1026 0.6124 ( 4549 PWs) bands (ev): -80.0188 -80.0188 -45.7203 -45.7201 -43.9897 -43.9894 -43.9893 -43.9893 1.0817 1.1177 5.8334 5.9492 6.9695 7.1622 8.2406 8.3142 9.0496 9.0766 9.7049 9.7314 9.8149 9.8524 10.4022 10.4460 10.5757 10.6442 11.5253 11.5521 11.9596 12.0342 12.8954 12.9181 13.6942 13.7370 k = 0.4342 0.1140 0.6124 ( 4553 PWs) bands (ev): -80.0189 -80.0189 -45.7204 -45.7201 -43.9897 -43.9895 -43.9893 -43.9893 1.0790 1.1146 5.8160 5.9228 7.0090 7.1944 8.2280 8.2968 9.0562 9.0822 9.7035 9.7260 9.8156 9.8580 10.4127 10.4546 10.5721 10.6400 11.5288 11.5560 11.9724 12.0434 12.8677 12.8899 13.7401 13.7835 k = 0.4276 0.1253 0.6124 ( 4551 PWs) bands (ev): -80.0189 -80.0189 -45.7203 -45.7201 -43.9897 -43.9894 -43.9893 -43.9893 1.0764 1.1116 5.7996 5.8985 7.0466 7.2261 8.2153 8.2787 9.0627 9.0876 9.7027 9.7214 9.8162 9.8632 10.4236 10.4638 10.5686 10.6359 11.5322 11.5600 11.9858 12.0528 12.8411 12.8625 13.7881 13.8319 k = 0.4211 0.1367 0.6124 ( 4551 PWs) bands (ev): -80.0189 -80.0189 -45.7203 -45.7201 -43.9897 -43.9894 -43.9893 -43.9893 1.0740 1.1088 5.7844 5.8766 7.0815 7.2566 8.2028 8.2603 9.0689 9.0926 9.7018 9.7172 9.8171 9.8681 10.4349 10.4732 10.5643 10.6311 11.5354 11.5637 11.9996 12.0620 12.8159 12.8365 13.8374 13.8813 k = 0.4145 0.1481 0.6124 ( 4546 PWs) bands (ev): -80.0188 -80.0188 -45.7203 -45.7201 -43.9897 -43.9894 -43.9893 -43.9893 1.0719 1.1062 5.7709 5.8573 7.1134 7.2852 8.1911 8.2420 9.0749 9.0973 9.7012 9.7136 9.8183 9.8729 10.4461 10.4824 10.5597 10.6262 11.5386 11.5675 12.0131 12.0709 12.7928 12.8126 13.8879 13.9317 k = 0.4079 0.1595 0.6124 ( 4548 PWs) bands (ev): -80.0188 -80.0188 -45.7203 -45.7201 -43.9897 -43.9894 -43.9893 -43.9893 1.0699 1.1040 5.7591 5.8407 7.1416 7.3111 8.1805 8.2244 9.0800 9.1013 9.7006 9.7104 9.8191 9.8768 10.4570 10.4914 10.5542 10.6208 11.5411 11.5705 12.0261 12.0789 12.7721 12.7910 13.9386 13.9821 k = 0.4013 0.1709 0.6124 ( 4554 PWs) bands (ev): -80.0190 -80.0190 -45.7204 -45.7201 -43.9897 -43.9895 -43.9893 -43.9893 1.0683 1.1021 5.7492 5.8269 7.1655 7.3336 8.1718 8.2081 9.0842 9.1043 9.6998 9.7073 9.8199 9.8801 10.4676 10.5000 10.5482 10.6154 11.5429 11.5728 12.0379 12.0859 12.7542 12.7723 13.9886 14.0318 k = 0.3947 0.1823 0.6124 ( 4540 PWs) bands (ev): -80.0186 -80.0186 -45.7203 -45.7200 -43.9896 -43.9894 -43.9893 -43.9892 1.0671 1.1006 5.7415 5.8162 7.1848 7.3521 8.1653 8.1936 9.0881 9.1072 9.7000 9.7055 9.8210 9.8832 10.4783 10.5083 10.5429 10.6113 11.5450 11.5753 12.0481 12.0916 12.7399 12.7573 14.0368 14.0796 k = 0.3882 0.1937 0.6124 ( 4538 PWs) bands (ev): -80.0186 -80.0186 -45.7202 -45.7200 -43.9896 -43.9894 -43.9893 -43.9892 1.0661 1.0995 5.7359 5.8084 7.1989 7.3659 8.1615 8.1816 9.0909 9.1092 9.6999 9.7038 9.8215 9.8852 10.4872 10.5149 10.5365 10.6071 11.5465 11.5771 12.0560 12.0956 12.7294 12.7462 14.0796 14.1218 k = 0.3816 0.2051 0.6124 ( 4534 PWs) bands (ev): -80.0185 -80.0185 -45.7202 -45.7200 -43.9896 -43.9893 -43.9892 -43.9892 1.0656 1.0988 5.7325 5.8038 7.2075 7.3744 8.1604 8.1729 9.0926 9.1104 9.7001 9.7029 9.8220 9.8864 10.4940 10.5205 10.5306 10.6042 11.5474 11.5782 12.0610 12.0981 12.7230 12.7393 14.1114 14.1532 k = 0.3750 0.2165 0.6124 ( 4538 PWs) bands (ev): -80.0186 -80.0186 -45.7202 -45.7200 -43.9896 -43.9894 -43.9892 -43.9892 1.0654 1.0986 5.7314 5.8022 7.2104 7.3773 8.1608 8.1691 9.0931 9.1107 9.7000 9.7023 9.8220 9.8868 10.4965 10.5249 10.5253 10.6031 11.5475 11.5783 12.0627 12.0989 12.7207 12.7369 14.1236 14.1653 k = 0.3750 0.2165 0.6124 ( 4538 PWs) bands (ev): -80.0186 -80.0186 -45.7202 -45.7200 -43.9896 -43.9894 -43.9892 -43.9892 1.0654 1.0986 5.7314 5.8022 7.2104 7.3773 8.1608 8.1691 9.0931 9.1107 9.7000 9.7023 9.8220 9.8868 10.4965 10.5249 10.5253 10.6031 11.5475 11.5783 12.0627 12.0989 12.7207 12.7369 14.1236 14.1653 k = 0.3682 0.2126 0.6012 ( 4538 PWs) bands (ev): -80.0186 -80.0186 -45.7202 -45.7200 -43.9896 -43.9894 -43.9892 -43.9892 1.0567 1.0906 5.7819 5.8606 7.1326 7.3070 8.1348 8.1435 9.1122 9.1300 9.7259 9.7280 9.8401 9.9055 10.4977 10.5176 10.5188 10.6044 11.5421 11.5762 12.0179 12.0549 12.7529 12.7698 14.1293 14.1754 k = 0.3614 0.2086 0.5901 ( 4544 PWs) bands (ev): -80.0187 -80.0187 -45.7203 -45.7201 -43.9897 -43.9894 -43.9893 -43.9892 1.0468 1.0813 5.8328 5.9205 7.0569 7.2394 8.1086 8.1175 9.1325 9.1503 9.7525 9.7545 9.8562 9.9215 10.4948 10.5086 10.5168 10.6059 11.5380 11.5754 11.9741 12.0119 12.7890 12.8066 14.1306 14.1810 k = 0.3545 0.2047 0.5790 ( 4540 PWs) bands (ev): -80.0186 -80.0186 -45.7203 -45.7200 -43.9897 -43.9894 -43.9893 -43.9892 1.0356 1.0705 5.8838 5.9816 6.9839 7.1754 8.0821 8.0912 9.1540 9.1717 9.7798 9.7821 9.8716 9.9358 10.4867 10.4981 10.5213 10.6095 11.5359 11.5767 11.9317 11.9703 12.8292 12.8472 14.1279 14.1825 k = 0.3477 0.2008 0.5678 ( 4536 PWs) bands (ev): -80.0185 -80.0185 -45.7202 -45.7200 -43.9896 -43.9894 -43.9892 -43.9892 1.0231 1.0582 5.9340 6.0434 6.9141 7.1156 8.0553 8.0647 9.1766 9.1937 9.8067 9.8100 9.8863 9.9481 10.4760 10.4863 10.5288 10.6139 11.5354 11.5796 11.8909 11.9303 12.8732 12.8917 14.1216 14.1804 k = 0.3409 0.1968 0.5567 ( 4528 PWs) bands (ev): -80.0183 -80.0183 -45.7202 -45.7200 -43.9896 -43.9893 -43.9892 -43.9892 1.0090 1.0442 5.9827 6.1054 6.8482 7.0611 8.0283 8.0379 9.1999 9.2163 9.8326 9.8387 9.9017 9.9589 10.4639 10.4731 10.5383 10.6194 11.5366 11.5842 11.8521 11.8923 12.9212 12.9400 14.1122 14.1751 k = 0.3341 0.1929 0.5456 ( 4528 PWs) bands (ev): -80.0184 -80.0184 -45.7202 -45.7200 -43.9896 -43.9893 -43.9892 -43.9892 0.9934 1.0285 6.0288 6.1665 6.7872 7.0128 8.0012 8.0110 9.2236 9.2390 9.8551 9.8670 9.9190 9.9679 10.4510 10.4586 10.5487 10.6255 11.5394 11.5905 11.8152 11.8564 12.9729 12.9920 14.1001 14.1670 k = 0.3273 0.1890 0.5344 ( 4528 PWs) bands (ev): -80.0184 -80.0184 -45.7202 -45.7200 -43.9896 -43.9893 -43.9892 -43.9892 0.9761 1.0110 6.0713 6.2253 6.7326 6.9721 7.9740 7.9840 9.2475 9.2616 9.8726 9.8946 9.9404 9.9762 10.4379 10.4431 10.5601 10.6324 11.5441 11.5989 11.7807 11.8229 13.0283 13.0475 14.0859 14.1566 k = 0.3205 0.1850 0.5233 ( 4528 PWs) bands (ev): -80.0184 -80.0184 -45.7202 -45.7200 -43.9896 -43.9893 -43.9892 -43.9892 0.9571 0.9916 6.1089 6.2792 6.6869 6.9400 7.9468 7.9569 9.2714 9.2838 9.8854 9.9207 9.9657 9.9844 10.4251 10.4270 10.5724 10.6401 11.5509 11.6095 11.7487 11.7921 13.0872 13.1065 14.0701 14.1445 k = 0.3136 0.1811 0.5122 ( 4540 PWs) bands (ev): -80.0187 -80.0187 -45.7203 -45.7200 -43.9896 -43.9894 -43.9892 -43.9892 0.9363 0.9703 6.1402 6.3234 6.6548 6.9178 7.9195 7.9298 9.2946 9.3050 9.8944 9.9431 9.9924 9.9932 10.4109 10.4134 10.5843 10.6476 11.5598 11.6224 11.7193 11.7642 13.1495 13.1687 14.0533 14.1312 k = 0.3068 0.1771 0.5010 ( 4540 PWs) bands (ev): -80.0187 -80.0187 -45.7203 -45.7200 -43.9896 -43.9894 -43.9892 -43.9892 0.9138 0.9470 6.1643 6.3509 6.6431 6.9064 7.8923 7.9028 9.3173 9.3252 9.9020 9.9616 10.0040 10.0196 10.3962 10.4043 10.5977 10.6565 11.5706 11.6375 11.6933 11.7399 13.2151 13.2341 14.0362 14.1174 k = 0.3000 0.1732 0.4899 ( 4548 PWs) bands (ev): -80.0189 -80.0189 -45.7203 -45.7201 -43.9897 -43.9894 -43.9893 -43.9893 0.8894 0.9219 6.1808 6.3569 6.6566 6.9061 7.8651 7.8759 9.3385 9.3438 9.9085 9.9744 10.0161 10.0441 10.3844 10.3991 10.6108 10.6653 11.5826 11.6506 11.6748 11.7200 13.2837 13.3023 14.0192 14.1035 k = 0.2932 0.1693 0.4788 ( 4546 PWs) bands (ev): -80.0188 -80.0188 -45.7203 -45.7201 -43.9897 -43.9894 -43.9893 -43.9893 0.8632 0.8947 6.1901 6.3451 6.6911 6.9162 7.8382 7.8492 9.3583 9.3606 9.9153 9.9833 10.0277 10.0641 10.3784 10.4000 10.6249 10.6752 11.5945 11.6412 11.6850 11.7064 13.3551 13.3732 14.0031 14.0903 k = 0.2864 0.1653 0.4676 ( 4532 PWs) bands (ev): -80.0184 -80.0184 -45.7202 -45.7200 -43.9896 -43.9893 -43.9892 -43.9891 0.8352 0.8657 6.1933 6.3241 6.7379 6.9356 7.8115 7.8227 9.3759 9.3766 9.9226 9.9887 10.0372 10.0768 10.3810 10.4087 10.6399 10.6860 11.6032 11.6241 11.7027 11.7095 13.4293 13.4467 13.9889 14.0787 k = 0.2795 0.1614 0.4565 ( 4540 PWs) bands (ev): -80.0186 -80.0186 -45.7202 -45.7200 -43.9896 -43.9894 -43.9892 -43.9892 0.8054 0.8347 6.1918 6.3000 6.7905 6.9622 7.7850 7.7965 9.3880 9.3919 9.9293 9.9881 10.0442 10.0797 10.3935 10.4249 10.6541 10.6960 11.6051 11.6078 11.7113 11.7386 13.5055 13.5218 13.9765 14.0686 k = 0.2727 0.1575 0.4454 ( 4540 PWs) bands (ev): -80.0186 -80.0186 -45.7202 -45.7200 -43.9896 -43.9894 -43.9892 -43.9892 0.7738 0.8019 6.1873 6.2762 6.8450 6.9940 7.7589 7.7706 9.3976 9.4045 9.9363 9.9810 10.0527 10.0749 10.4169 10.4495 10.6688 10.7065 11.5940 11.6013 11.7322 11.7717 13.5834 13.5982 13.9674 14.0611 k = 0.2659 0.1535 0.4342 ( 4538 PWs) bands (ev): -80.0186 -80.0186 -45.7202 -45.7200 -43.9896 -43.9893 -43.9892 -43.9891 0.7405 0.7673 6.1815 6.2545 6.8994 7.0291 7.7331 7.7452 9.4044 9.4142 9.9416 9.9660 10.0645 10.0655 10.4493 10.4810 10.6841 10.7177 11.5824 11.5949 11.7621 11.8086 13.6625 13.6748 13.9629 14.0570 k = 0.2591 0.1496 0.4231 ( 4548 PWs) bands (ev): -80.0188 -80.0188 -45.7202 -45.7201 -43.9896 -43.9894 -43.9892 -43.9892 0.7056 0.7311 6.1755 6.2357 6.9522 7.0659 7.7078 7.7201 9.4084 9.4207 9.9409 9.9436 10.0573 10.0796 10.4883 10.5179 10.6992 10.7286 11.5728 11.5878 11.7983 11.8492 13.7415 13.7490 13.9656 14.0577 k = 0.2523 0.1456 0.4120 ( 4548 PWs) bands (ev): -80.0188 -80.0188 -45.7202 -45.7201 -43.9896 -43.9894 -43.9892 -43.9892 0.6692 0.6932 6.1704 6.2203 7.0026 7.1028 7.6831 7.6958 9.4098 9.4244 9.9170 9.9308 10.0576 10.0978 10.5331 10.5596 10.7160 10.7406 11.5654 11.5815 11.8396 11.8932 13.8158 13.8187 13.9811 14.0654 k = 0.2455 0.1417 0.4008 ( 4560 PWs) bands (ev): -80.0191 -80.0191 -45.7203 -45.7201 -43.9897 -43.9895 -43.9892 -43.9892 0.6313 0.6540 6.1669 6.2085 7.0496 7.1385 7.6590 7.6721 9.4086 9.4251 9.8864 9.9096 10.0677 10.1181 10.5818 10.6041 10.7340 10.7527 11.5596 11.5759 11.8851 11.9402 13.8663 13.8902 14.0182 14.0839 k = 0.2386 0.1378 0.3897 ( 4560 PWs) bands (ev): -80.0191 -80.0191 -45.7203 -45.7201 -43.9896 -43.9894 -43.9892 -43.9892 0.5921 0.6134 6.1656 6.2006 7.0927 7.1722 7.6359 7.6493 9.4053 9.4231 9.8537 9.8814 10.0870 10.1423 10.6339 10.6503 10.7551 10.7662 11.5560 11.5721 11.9340 11.9900 13.8986 13.9500 14.0793 14.1193 k = 0.2318 0.1338 0.3786 ( 4562 PWs) bands (ev): -80.0192 -80.0192 -45.7203 -45.7201 -43.9896 -43.9894 -43.9892 -43.9892 0.5518 0.5716 6.1667 6.1964 7.1314 7.2027 7.6139 7.6275 9.3997 9.4186 9.8191 9.8487 10.1126 10.1694 10.6884 10.6950 10.7808 10.7811 11.5543 11.5696 11.9856 12.0418 13.9222 13.9943 14.1545 14.1754 k = 0.2250 0.1299 0.3674 ( 4565 PWs) bands (ev): -80.0193 -80.0193 -45.7203 -45.7201 -43.9896 -43.9895 -43.9892 -43.9892 0.5104 0.5288 6.1705 6.1960 7.1651 7.2295 7.5930 7.6068 9.3923 9.4120 9.7832 9.8132 10.1431 10.1996 10.7341 10.7439 10.7976 10.8163 11.5542 11.5685 12.0394 12.0951 13.9452 14.0284 14.2361 14.2469 k = 0.2182 0.1260 0.3563 ( 4563 PWs) bands (ev): -80.0192 -80.0192 -45.7203 -45.7201 -43.9896 -43.9894 -43.9892 -43.9892 0.4681 0.4851 6.1772 6.1993 7.1934 7.2517 7.5737 7.5874 9.3832 9.4034 9.7469 9.7766 10.1781 10.2331 10.7655 10.7934 10.8239 10.8626 11.5559 11.5689 12.0945 12.1492 13.9711 14.0595 14.3204 14.3263 k = 0.2114 0.1220 0.3452 ( 4559 PWs) bands (ev): -80.0191 -80.0191 -45.7202 -45.7201 -43.9895 -43.9894 -43.9891 -43.9891 0.4250 0.4407 6.1868 6.2061 7.2161 7.2688 7.5560 7.5694 9.3728 9.3933 9.7100 9.7391 10.2174 10.2699 10.7923 10.8213 10.8750 10.9171 11.5592 11.5706 12.1504 12.2035 14.0012 14.0916 14.4055 14.4093 k = 0.2045 0.1181 0.3340 ( 4555 PWs) bands (ev): -80.0190 -80.0190 -45.7202 -45.7200 -43.9895 -43.9894 -43.9891 -43.9891 0.3814 0.3958 6.1993 6.2164 7.2330 7.2806 7.5400 7.5529 9.3615 9.3820 9.6732 9.7015 10.2599 10.3095 10.8169 10.8419 10.9362 10.9766 11.5643 11.5738 12.2064 12.2575 14.0365 14.1270 14.4905 14.4931 k = 0.1977 0.1142 0.3229 ( 4555 PWs) bands (ev): -80.0190 -80.0190 -45.7201 -45.7200 -43.9895 -43.9894 -43.9891 -43.9891 0.3374 0.3505 6.2147 6.2299 7.2442 7.2869 7.5258 7.5377 9.3487 9.3692 9.6364 9.6637 10.3063 10.3528 10.8406 10.8619 10.9996 11.0389 11.5712 11.5786 12.2619 12.3105 14.0763 14.1655 14.5744 14.5765 k = 0.1909 0.1102 0.3118 ( 4555 PWs) bands (ev): -80.0190 -80.0190 -45.7201 -45.7200 -43.9894 -43.9893 -43.9891 -43.9891 0.2931 0.3050 6.2328 6.2465 7.2500 7.2880 7.5131 7.5236 9.3351 9.3553 9.5998 9.6261 10.3566 10.3998 10.8647 10.8830 11.0641 11.1030 11.5799 11.5849 12.3163 12.3619 14.1204 14.2073 14.6567 14.6585 k = 0.1841 0.1063 0.3006 ( 4563 PWs) bands (ev): -80.0192 -80.0192 -45.7202 -45.7201 -43.9895 -43.9894 -43.9891 -43.9891 0.2488 0.2595 6.2534 6.2659 7.2508 7.2843 7.5014 7.5103 9.3209 9.3408 9.5637 9.5889 10.4090 10.4488 10.8888 10.9044 11.1285 11.1677 11.5918 11.5940 12.3693 12.4115 14.1682 14.2520 14.7367 14.7380 k = 0.1773 0.1023 0.2895 ( 4571 PWs) bands (ev): -80.0194 -80.0194 -45.7202 -45.7201 -43.9895 -43.9894 -43.9891 -43.9891 0.2045 0.2141 6.2766 6.2880 7.2475 7.2768 7.4902 7.4975 9.3061 9.3256 9.5280 9.5522 10.4649 10.5013 10.9138 10.9273 11.1917 11.2319 11.6060 11.6069 12.4207 12.4592 14.2182 14.2981 14.8138 14.8146 k = 0.1705 0.0984 0.2784 ( 4573 PWs) bands (ev): -80.0195 -80.0195 -45.7202 -45.7201 -43.9895 -43.9894 -43.9891 -43.9891 0.1605 0.1690 6.3020 6.3125 7.2408 7.2664 7.4787 7.4845 9.2912 9.3102 9.4938 9.5169 10.5227 10.5556 10.9399 10.9514 11.2533 11.2948 11.6230 11.6273 12.4703 12.5048 14.2690 14.3444 14.8876 14.8877 k = 0.1636 0.0945 0.2672 ( 4573 PWs) bands (ev): -80.0195 -80.0195 -45.7202 -45.7201 -43.9895 -43.9894 -43.9891 -43.9891 0.1168 0.1244 6.3295 6.3392 7.2315 7.2538 7.4667 7.4711 9.2761 9.2946 9.4604 9.4824 10.5835 10.6132 10.9670 10.9768 11.3104 11.3531 11.6468 11.6541 12.5180 12.5484 14.3179 14.3882 14.9566 14.9579 k = 0.1568 0.0905 0.2561 ( 4575 PWs) bands (ev): -80.0195 -80.0195 -45.7202 -45.7201 -43.9894 -43.9894 -43.9891 -43.9891 0.0738 0.0805 6.3588 6.3678 7.2202 7.2398 7.4536 7.4569 9.2609 9.2789 9.4278 9.4488 10.6459 10.6727 10.9950 11.0035 11.3611 11.4041 11.6800 11.6893 12.5640 12.5902 14.3620 14.4267 15.0217 15.0243 k = 0.1500 0.0866 0.2449 ( 4571 PWs) bands (ev): -80.0194 -80.0194 -45.7201 -45.7201 -43.9894 -43.9893 -43.9891 -43.9891 0.0314 0.0373 6.3896 6.3981 7.2078 7.2248 7.4395 7.4418 9.2459 9.2632 9.3964 9.4164 10.7102 10.7341 11.0243 11.0318 11.4039 11.4456 11.7251 11.7348 12.6083 12.6304 14.3977 14.4564 15.0830 15.0871 k = 0.1432 0.0827 0.2338 ( 4571 PWs) bands (ev): -80.0194 -80.0194 -45.7201 -45.7201 -43.9893 -43.9893 -43.9891 -43.9891 -0.0101 -0.0049 6.4217 6.4297 7.1945 7.2095 7.4241 7.4257 9.2310 9.2477 9.3663 9.3853 10.7746 10.7961 11.0540 11.0607 11.4382 11.4770 11.7822 11.7905 12.6512 12.6693 14.4216 14.4740 15.1408 15.1462 k = 0.1364 0.0787 0.2227 ( 4573 PWs) bands (ev): -80.0195 -80.0195 -45.7201 -45.7201 -43.9893 -43.9893 -43.9891 -43.9891 -0.0506 -0.0461 6.4548 6.4622 7.1808 7.1941 7.4077 7.4087 9.2161 9.2322 9.3375 9.3554 10.8392 10.8586 11.0845 11.0906 11.4652 11.5002 11.8493 11.8554 12.6929 12.7071 14.4304 14.4764 15.1958 15.2019 k = 0.1295 0.0748 0.2115 ( 4561 PWs) bands (ev): -80.0192 -80.0192 -45.7200 -45.7200 -43.9892 -43.9892 -43.9890 -43.9890 -0.0899 -0.0861 6.4886 6.4955 7.1673 7.1790 7.3905 7.3910 9.2019 9.2173 9.3106 9.3276 10.9037 10.9212 11.1165 11.1223 11.4868 11.5181 11.9245 11.9284 12.7339 12.7445 14.4226 14.4623 15.2483 15.2542 k = 0.1227 0.0709 0.2004 ( 4561 PWs) bands (ev): -80.0192 -80.0192 -45.7200 -45.7199 -43.9892 -43.9891 -43.9890 -43.9890 -0.1280 -0.1248 6.5226 6.5290 7.1541 7.1644 7.3725 7.3727 9.1880 9.2027 9.2844 9.3004 10.9668 10.9831 11.1485 11.1544 11.5037 11.5315 12.0046 12.0064 12.7743 12.7816 14.3977 14.4317 15.2982 15.3024 k = 0.1159 0.0669 0.1893 ( 4551 PWs) bands (ev): -80.0189 -80.0189 -45.7199 -45.7199 -43.9891 -43.9890 -43.9889 -43.9889 -0.1647 -0.1620 6.5565 6.5624 7.1415 7.1507 7.3541 7.3541 9.1747 9.1887 9.2601 9.2751 11.0287 11.0442 11.1816 11.1880 11.5179 11.5426 12.0890 12.0892 12.8144 12.8188 14.3578 14.3868 15.3445 15.3445 k = 0.1091 0.0630 0.1781 ( 4561 PWs) bands (ev): -80.0192 -80.0192 -45.7199 -45.7199 -43.9891 -43.9891 -43.9890 -43.9890 -0.1999 -0.1977 6.5897 6.5951 7.1299 7.1380 7.3352 7.3355 9.1617 9.1750 9.2361 9.2502 11.0878 11.1036 11.2137 11.2214 11.5291 11.5512 12.1742 12.1753 12.8541 12.8558 14.3052 14.3299 15.3776 15.3856 k = 0.1023 0.0590 0.1670 ( 4561 PWs) bands (ev): -80.0192 -80.0192 -45.7199 -45.7199 -43.9891 -43.9890 -43.9890 -43.9890 -0.2335 -0.2317 6.6219 6.6268 7.1197 7.1267 7.3165 7.3169 9.1493 9.1619 9.2140 9.2271 11.1442 11.1606 11.2473 11.2565 11.5393 11.5590 12.2621 12.2641 12.8933 12.8938 14.2434 14.2643 15.3999 15.4186 k = 0.0955 0.0551 0.1559 ( 4569 PWs) bands (ev): -80.0194 -80.0194 -45.7200 -45.7200 -43.9891 -43.9891 -43.9890 -43.9890 -0.2655 -0.2639 6.6525 6.6569 7.1110 7.1171 7.2981 7.2986 9.1373 9.1491 9.1929 9.2051 11.1972 11.2152 11.2809 11.2923 11.5478 11.5652 12.3513 12.3541 12.9307 12.9331 14.1750 14.1926 15.4136 15.4396 k = 0.0886 0.0512 0.1447 ( 4575 PWs) bands (ev): -80.0195 -80.0195 -45.7200 -45.7200 -43.9891 -43.9891 -43.9891 -43.9890 -0.2956 -0.2944 6.6810 6.6849 7.1043 7.1096 7.2801 7.2808 9.1260 9.1371 9.1733 9.1846 11.2462 11.2658 11.3152 11.3285 11.5558 11.5713 12.4416 12.4449 12.9687 12.9726 14.1026 14.1173 15.4222 15.4493 k = 0.0818 0.0472 0.1336 ( 4573 PWs) bands (ev): -80.0195 -80.0195 -45.7200 -45.7200 -43.9891 -43.9891 -43.9890 -43.9890 -0.3238 -0.3229 6.7070 6.7104 7.0999 7.1043 7.2629 7.2636 9.1157 9.1260 9.1558 9.1663 11.2918 11.3123 11.3502 11.3648 11.5632 11.5768 12.5332 12.5369 13.0069 13.0119 14.0283 14.0402 15.4278 15.4527 k = 0.0750 0.0433 0.1225 ( 4573 PWs) bands (ev): -80.0195 -80.0195 -45.7200 -45.7200 -43.9891 -43.9890 -43.9890 -43.9890 -0.3501 -0.3493 6.7299 6.7327 7.0980 7.1016 7.2466 7.2473 9.1060 9.1155 9.1395 9.1491 11.3340 11.3552 11.3852 11.4004 11.5699 11.5817 12.6243 12.6283 13.0448 13.0506 13.9536 13.9632 15.4313 15.4527 k = 0.0682 0.0394 0.1113 ( 4573 PWs) bands (ev): -80.0195 -80.0195 -45.7200 -45.7200 -43.9890 -43.9890 -43.9890 -43.9890 -0.3743 -0.3738 6.7493 6.7515 7.0987 7.1016 7.2313 7.2320 9.0970 9.1057 9.1248 9.1335 11.3734 11.3934 11.4202 11.4343 11.5761 11.5862 12.7149 12.7191 13.0821 13.0884 13.8801 13.8875 15.4327 15.4504 k = 0.0614 0.0354 0.1002 ( 4573 PWs) bands (ev): -80.0195 -80.0195 -45.7200 -45.7200 -43.9890 -43.9890 -43.9890 -43.9890 -0.3964 -0.3960 6.7651 6.7668 7.1019 7.1042 7.2172 7.2179 9.0889 9.0968 9.1114 9.1192 11.4099 11.4282 11.4539 11.4660 11.5818 11.5902 12.8038 12.8080 13.1184 13.1249 13.8090 13.8146 15.4323 15.4462 k = 0.0545 0.0315 0.0891 ( 4577 PWs) bands (ev): -80.0196 -80.0196 -45.7200 -45.7200 -43.9891 -43.9891 -43.9890 -43.9890 -0.4164 -0.4161 6.7774 6.7786 7.1073 7.1090 7.2043 7.2050 9.0815 9.0885 9.0995 9.1064 11.4435 11.4597 11.4850 11.4946 11.5870 11.5937 12.8902 12.8944 13.1529 13.1593 13.7416 13.7455 15.4298 15.4401 k = 0.0477 0.0276 0.0779 ( 4577 PWs) bands (ev): -80.0196 -80.0196 -45.7200 -45.7200 -43.9891 -43.9891 -43.9890 -43.9890 -0.4341 -0.4339 6.7865 6.7874 7.1144 7.1156 7.1929 7.1934 9.0751 9.0813 9.0889 9.0950 11.4748 11.4884 11.5133 11.5200 11.5921 11.5970 12.9730 12.9770 13.1856 13.1916 13.6788 13.6814 15.4250 15.4322 k = 0.0409 0.0236 0.0668 ( 4581 PWs) bands (ev): -80.0197 -80.0197 -45.7200 -45.7200 -43.9891 -43.9891 -43.9890 -43.9890 -0.4496 -0.4495 6.7930 6.7935 7.1224 7.1232 7.1828 7.1833 9.0694 9.0748 9.0796 9.0848 11.5033 11.5142 11.5379 11.5414 11.5971 11.6002 13.0504 13.0541 13.2154 13.2208 13.6217 13.6233 15.4179 15.4225 k = 0.0341 0.0197 0.0557 ( 4585 PWs) bands (ev): -80.0198 -80.0198 -45.7200 -45.7200 -43.9891 -43.9891 -43.9890 -43.9890 -0.4628 -0.4627 6.7972 6.7975 7.1307 7.1312 7.1742 7.1746 9.0647 9.0692 9.0718 9.0762 11.5284 11.5366 11.5580 11.5585 11.6022 11.6035 13.1213 13.1246 13.2420 13.2467 13.5714 13.5722 15.4081 15.4108 k = 0.0273 0.0157 0.0445 ( 4597 PWs) bands (ev): -80.0202 -80.0202 -45.7201 -45.7201 -43.9891 -43.9891 -43.9891 -43.9891 -0.4736 -0.4735 6.7999 6.8000 7.1383 7.1386 7.1670 7.1674 9.0608 9.0644 9.0653 9.0687 11.5493 11.5548 11.5707 11.5727 11.6075 11.6075 13.1832 13.1861 13.2645 13.2683 13.5286 13.5289 15.3956 15.3970 k = 0.0205 0.0118 0.0334 ( 4589 PWs) bands (ev): -80.0200 -80.0200 -45.7200 -45.7200 -43.9891 -43.9891 -43.9890 -43.9890 -0.4820 -0.4820 6.8015 6.8016 7.1450 7.1452 7.1616 7.1619 9.0580 9.0607 9.0608 9.0634 11.5670 11.5703 11.5804 11.5834 11.6132 11.6139 13.2353 13.2376 13.2828 13.2857 13.4944 13.4945 15.3813 15.3819 k = 0.0136 0.0079 0.0223 ( 4585 PWs) bands (ev): -80.0199 -80.0199 -45.7200 -45.7200 -43.9891 -43.9891 -43.9890 -43.9890 -0.4881 -0.4881 6.8024 6.8024 7.1502 7.1503 7.1577 7.1579 9.0562 9.0577 9.0580 9.0594 11.5801 11.5818 11.5864 11.5891 11.6185 11.6190 13.2745 13.2762 13.2963 13.2982 13.4694 13.4694 15.3671 15.3673 k = 0.0068 0.0039 0.0111 ( 4575 PWs) bands (ev): -80.0196 -80.0196 -45.7199 -45.7199 -43.9890 -43.9890 -43.9890 -43.9890 -0.4917 -0.4917 6.8029 6.8029 7.1536 7.1536 7.1554 7.1555 9.0554 9.0560 9.0563 9.0569 11.5889 11.5894 11.5901 11.5916 11.6230 11.6230 13.2992 13.3001 13.3048 13.3057 13.4542 13.4542 15.3564 15.3564 k = 0.0000 0.0000 0.0000 ( 4573 PWs) bands (ev): -80.0196 -80.0196 -45.7199 -45.7199 -43.9890 -43.9890 -43.9890 -43.9890 -0.4929 -0.4929 6.8030 6.8030 7.1547 7.1547 7.1547 7.1547 9.0556 9.0556 9.0556 9.0556 11.5918 11.5918 11.5918 11.5918 11.6245 11.6245 13.3079 13.3079 13.3079 13.3079 13.4491 13.4491 15.3524 15.3524 k = 0.0000 0.0000 0.0000 ( 4573 PWs) bands (ev): -80.0196 -80.0196 -45.7199 -45.7199 -43.9890 -43.9890 -43.9890 -43.9890 -0.4929 -0.4929 6.8030 6.8030 7.1547 7.1547 7.1547 7.1547 9.0556 9.0556 9.0556 9.0556 11.5918 11.5918 11.5918 11.5918 11.6245 11.6245 13.3079 13.3079 13.3079 13.3079 13.4491 13.4491 15.3524 15.3524 k = 0.0111 0.0064 0.0045 ( 4579 PWs) bands (ev): -80.0197 -80.0197 -45.7200 -45.7200 -43.9890 -43.9890 -43.9890 -43.9890 -0.4917 -0.4917 6.8029 6.8029 7.1535 7.1535 7.1553 7.1554 9.0554 9.0561 9.0561 9.0568 11.5885 11.5885 11.5902 11.5918 11.6228 11.6228 13.3019 13.3022 13.3022 13.3032 13.4542 13.4542 15.3564 15.3564 k = 0.0222 0.0128 0.0091 ( 4588 PWs) bands (ev): -80.0199 -80.0199 -45.7200 -45.7200 -43.9891 -43.9891 -43.9890 -43.9890 -0.4881 -0.4881 6.8024 6.8024 7.1505 7.1505 7.1573 7.1575 9.0563 9.0578 9.0578 9.0592 11.5803 11.5803 11.5865 11.5897 11.6185 11.6185 13.2856 13.2858 13.2858 13.2883 13.4692 13.4692 15.3668 15.3668 k = 0.0333 0.0192 0.0136 ( 4591 PWs) bands (ev): -80.0200 -80.0200 -45.7201 -45.7201 -43.9891 -43.9891 -43.9890 -43.9890 -0.4821 -0.4821 6.8016 6.8016 7.1457 7.1457 7.1609 7.1612 9.0585 9.0608 9.0608 9.0628 11.5665 11.5665 11.5821 11.5869 11.6129 11.6129 13.2593 13.2593 13.2598 13.2638 13.4938 13.4938 15.3788 15.3788 k = 0.0444 0.0257 0.0181 ( 4588 PWs) bands (ev): -80.0199 -80.0199 -45.7200 -45.7200 -43.9891 -43.9891 -43.9890 -43.9890 -0.4736 -0.4736 6.8002 6.8002 7.1395 7.1395 7.1659 7.1664 9.0619 9.0650 9.0650 9.0677 11.5480 11.5480 11.5762 11.5827 11.6059 11.6060 13.2240 13.2240 13.2256 13.2306 13.5272 13.5272 15.3849 15.3849 k = 0.0556 0.0321 0.0227 ( 4582 PWs) bands (ev): -80.0198 -80.0198 -45.7200 -45.7200 -43.9890 -43.9890 -43.9890 -43.9890 -0.4628 -0.4628 6.7979 6.7979 7.1322 7.1322 7.1724 7.1729 9.0666 9.0706 9.0706 9.0739 11.5242 11.5242 11.5690 11.5772 11.5976 11.5977 13.1814 13.1814 13.1843 13.1901 13.5685 13.5685 15.3792 15.3792 k = 0.0667 0.0385 0.0272 ( 4585 PWs) bands (ev): -80.0198 -80.0198 -45.7200 -45.7200 -43.9891 -43.9891 -43.9890 -43.9890 -0.4497 -0.4497 6.7941 6.7941 7.1243 7.1243 7.1801 7.1807 9.0725 9.0775 9.0775 9.0813 11.4952 11.4952 11.5594 11.5693 11.5870 11.5870 13.1327 13.1327 13.1369 13.1434 13.6165 13.6165 15.3613 15.3613 k = 0.0778 0.0449 0.0318 ( 4579 PWs) bands (ev): -80.0197 -80.0197 -45.7200 -45.7200 -43.9891 -43.9890 -43.9890 -43.9890 -0.4343 -0.4343 6.7885 6.7885 7.1164 7.1164 7.1892 7.1900 9.0798 9.0858 9.0858 9.0901 11.4624 11.4624 11.5487 11.5604 11.5752 11.5752 13.0796 13.0796 13.0850 13.0920 13.6698 13.6698 15.3343 15.3343 k = 0.0889 0.0513 0.0363 ( 4579 PWs) bands (ev): -80.0197 -80.0197 -45.7200 -45.7200 -43.9891 -43.9891 -43.9890 -43.9890 -0.4166 -0.4166 6.7805 6.7805 7.1094 7.1094 7.1997 7.2006 9.0880 9.0949 9.0949 9.0997 11.4263 11.4263 11.5362 11.5498 11.5615 11.5615 13.0227 13.0227 13.0292 13.0364 13.7268 13.7268 15.3012 15.3012 k = 0.1000 0.0577 0.0408 ( 4582 PWs) bands (ev): -80.0198 -80.0198 -45.7200 -45.7200 -43.9891 -43.9891 -43.9891 -43.9891 -0.3967 -0.3967 6.7695 6.7695 7.1037 7.1037 7.2114 7.2124 9.0974 9.1053 9.1053 9.1106 11.3868 11.3868 11.5218 11.5372 11.5457 11.5457 12.9637 12.9637 12.9710 12.9783 13.7854 13.7854 15.2646 15.2646 k = 0.1111 0.0642 0.0454 ( 4576 PWs) bands (ev): -80.0196 -80.0196 -45.7200 -45.7200 -43.9891 -43.9891 -43.9890 -43.9890 -0.3747 -0.3747 6.7552 6.7552 7.1001 7.1001 7.2244 7.2256 9.1082 9.1172 9.1172 9.1230 11.3456 11.3456 11.5057 11.5231 11.5281 11.5281 12.9037 12.9037 12.9116 12.9189 13.8434 13.8434 15.2270 15.2270 k = 0.1222 0.0706 0.0499 ( 4576 PWs) bands (ev): -80.0196 -80.0196 -45.7200 -45.7200 -43.9891 -43.9891 -43.9890 -43.9890 -0.3505 -0.3505 6.7373 6.7373 7.0990 7.0990 7.2385 7.2398 9.1200 9.1302 9.1302 9.1364 11.3023 11.3023 11.4871 11.5066 11.5079 11.5079 12.8434 12.8434 12.8516 12.8586 13.8980 13.8980 15.1909 15.1909 k = 0.1333 0.0770 0.0544 ( 4570 PWs) bands (ev): -80.0194 -80.0194 -45.7200 -45.7200 -43.9890 -43.9890 -43.9890 -43.9890 -0.3244 -0.3244 6.7158 6.7158 7.1006 7.1006 7.2537 7.2551 9.1332 9.1446 9.1446 9.1511 11.2583 11.2583 11.4665 11.4855 11.4855 11.4880 12.7836 12.7836 12.7918 12.7985 13.9458 13.9458 15.1590 15.1590 k = 0.1444 0.0834 0.0590 ( 4576 PWs) bands (ev): -80.0196 -80.0196 -45.7200 -45.7200 -43.9891 -43.9891 -43.9891 -43.9891 -0.2963 -0.2963 6.6907 6.6907 7.1048 7.1048 7.2699 7.2715 9.1472 9.1598 9.1598 9.1667 11.2121 11.2121 11.4432 11.4604 11.4604 11.4669 12.7246 12.7246 12.7327 12.7389 13.9831 13.9831 15.1343 15.1343 k = 0.1556 0.0898 0.0635 ( 4552 PWs) bands (ev): -80.0190 -80.0190 -45.7198 -45.7198 -43.9890 -43.9890 -43.9889 -43.9889 -0.2663 -0.2663 6.6625 6.6625 7.1117 7.1117 7.2873 7.2890 9.1633 9.1772 9.1772 9.1844 11.1663 11.1663 11.4189 11.4341 11.4341 11.4448 12.6680 12.6680 12.6757 12.6814 14.0061 14.0061 15.1197 15.1197 k = 0.1667 0.0962 0.0680 ( 4552 PWs) bands (ev): -80.0189 -80.0189 -45.7198 -45.7198 -43.9890 -43.9890 -43.9889 -43.9889 -0.2346 -0.2346 6.6314 6.6314 7.1206 7.1206 7.3054 7.3073 9.1803 9.1955 9.1955 9.2031 11.1178 11.1178 11.3908 11.4041 11.4041 11.4190 12.6132 12.6132 12.6205 12.6256 14.0116 14.0116 15.1174 15.1174 k = 0.1778 0.1026 0.0726 ( 4543 PWs) bands (ev): -80.0187 -80.0187 -45.7198 -45.7198 -43.9890 -43.9890 -43.9889 -43.9889 -0.2012 -0.2012 6.5979 6.5979 7.1317 7.1317 7.3244 7.3264 9.1988 9.2154 9.2154 9.2232 11.0692 11.0692 11.3608 11.3721 11.3721 11.3913 12.5608 12.5608 12.5677 12.5721 13.9981 13.9981 15.1277 15.1277 k = 0.1889 0.1091 0.0771 ( 4555 PWs) bands (ev): -80.0190 -80.0190 -45.7199 -45.7199 -43.9891 -43.9891 -43.9889 -43.9889 -0.1663 -0.1663 6.5623 6.5623 7.1443 7.1443 7.3439 7.3461 9.2178 9.2358 9.2358 9.2440 11.0195 11.0195 11.3272 11.3367 11.3367 11.3601 12.5106 12.5106 12.5170 12.5208 13.9658 13.9658 15.1491 15.1491 k = 0.2000 0.1155 0.0816 ( 4549 PWs) bands (ev): -80.0189 -80.0189 -45.7199 -45.7199 -43.9891 -43.9891 -43.9889 -43.9889 -0.1299 -0.1299 6.5252 6.5252 7.1586 7.1586 7.3642 7.3665 9.2385 9.2580 9.2580 9.2664 10.9707 10.9707 11.2922 11.2999 11.2999 11.3273 12.4634 12.4634 12.4695 12.4726 13.9167 13.9167 15.1786 15.1786 k = 0.2111 0.1219 0.0862 ( 4555 PWs) bands (ev): -80.0190 -80.0190 -45.7199 -45.7199 -43.9892 -43.9892 -43.9890 -43.9889 -0.0923 -0.0923 6.4868 6.4868 7.1739 7.1739 7.3850 7.3874 9.2602 9.2812 9.2812 9.2898 10.9219 10.9219 11.2539 11.2602 11.2602 11.2914 12.4187 12.4187 12.4246 12.4271 13.8534 13.8534 15.2124 15.2124 k = 0.2222 0.1283 0.0907 ( 4555 PWs) bands (ev): -80.0190 -80.0190 -45.7199 -45.7199 -43.9892 -43.9892 -43.9890 -43.9890 -0.0535 -0.0535 6.4475 6.4475 7.1903 7.1903 7.4062 7.4088 9.2832 9.3058 9.3058 9.3146 10.8734 10.8734 11.2140 11.2190 11.2190 11.2537 12.3769 12.3769 12.3828 12.3847 13.7788 13.7788 15.2468 15.2468 k = 0.2333 0.1347 0.0953 ( 4549 PWs) bands (ev): -80.0189 -80.0189 -45.7199 -45.7199 -43.9892 -43.9892 -43.9889 -43.9889 -0.0137 -0.0137 6.4075 6.4075 7.2075 7.2075 7.4278 7.4305 9.3078 9.3321 9.3321 9.3411 10.8255 10.8255 11.1722 11.1762 11.1762 11.2140 12.3379 12.3379 12.3442 12.3455 13.6956 13.6956 15.2787 15.2787 k = 0.2444 0.1411 0.0998 ( 4561 PWs) bands (ev): -80.0192 -80.0192 -45.7200 -45.7200 -43.9893 -43.9893 -43.9890 -43.9890 0.0270 0.0270 6.3671 6.3671 7.2253 7.2253 7.4495 7.4524 9.3328 9.3588 9.3588 9.3680 10.7781 10.7781 11.1280 11.1313 11.1313 11.1720 12.3007 12.3007 12.3078 12.3086 13.6058 13.6058 15.3062 15.3062 k = 0.2556 0.1475 0.1043 ( 4567 PWs) bands (ev): -80.0193 -80.0193 -45.7201 -45.7201 -43.9894 -43.9894 -43.9890 -43.9890 0.0683 0.0683 6.3265 6.3265 7.2435 7.2435 7.4715 7.4745 9.3593 9.3870 9.3870 9.3963 10.7306 10.7306 11.0829 11.0858 11.0858 11.1290 12.2662 12.2662 12.2744 12.2747 13.5113 13.5113 15.3280 15.3280 k = 0.2667 0.1540 0.1089 ( 4573 PWs) bands (ev): -80.0195 -80.0195 -45.7201 -45.7201 -43.9894 -43.9894 -43.9891 -43.9891 0.1101 0.1101 6.2861 6.2861 7.2621 7.2621 7.4935 7.4965 9.3867 9.4163 9.4163 9.4257 10.6851 10.6851 11.0362 11.0392 11.0392 11.0844 12.2338 12.2338 12.2433 12.2434 13.4138 13.4138 15.3439 15.3439 k = 0.2778 0.1604 0.1134 ( 4573 PWs) bands (ev): -80.0195 -80.0195 -45.7202 -45.7202 -43.9895 -43.9895 -43.9891 -43.9891 0.1522 0.1522 6.2459 6.2459 7.2809 7.2809 7.5154 7.5186 9.4153 9.4467 9.4467 9.4563 10.6411 10.6411 10.9889 10.9922 10.9922 11.0391 12.2034 12.2034 12.2145 12.2148 13.3145 13.3145 15.3540 15.3540 k = 0.2889 0.1668 0.1179 ( 4567 PWs) bands (ev): -80.0193 -80.0193 -45.7201 -45.7201 -43.9895 -43.9895 -43.9891 -43.9891 0.1945 0.1945 6.2062 6.2062 7.2997 7.2997 7.5373 7.5405 9.4448 9.4781 9.4781 9.4877 10.5991 10.5991 10.9417 10.9456 10.9456 10.9937 12.1745 12.1745 12.1877 12.1882 13.2147 13.2147 15.3593 15.3593 k = 0.3000 0.1732 0.1225 ( 4576 PWs) bands (ev): -80.0196 -80.0196 -45.7202 -45.7202 -43.9895 -43.9895 -43.9891 -43.9891 0.2366 0.2366 6.1670 6.1670 7.3183 7.3183 7.5588 7.5621 9.4749 9.5101 9.5101 9.5198 10.5569 10.5569 10.8938 10.8987 10.8987 10.9477 12.1470 12.1470 12.1626 12.1633 13.1151 13.1151 15.3600 15.3600 k = 0.3111 0.1796 0.1270 ( 4573 PWs) bands (ev): -80.0195 -80.0195 -45.7202 -45.7202 -43.9895 -43.9895 -43.9891 -43.9891 0.2784 0.2784 6.1287 6.1287 7.3368 7.3368 7.5800 7.5833 9.5059 9.5431 9.5431 9.5528 10.5171 10.5171 10.8465 10.8526 10.8526 10.9022 12.1210 12.1210 12.1395 12.1403 13.0168 13.0168 15.3576 15.3576 k = 0.3222 0.1860 0.1315 ( 4570 PWs) bands (ev): -80.0194 -80.0194 -45.7202 -45.7202 -43.9896 -43.9896 -43.9891 -43.9891 0.3197 0.3197 6.0914 6.0914 7.3550 7.3550 7.6007 7.6041 9.5378 9.5770 9.5770 9.5866 10.4788 10.4788 10.7996 10.8071 10.8071 10.8570 12.0963 12.0963 12.1181 12.1189 12.9205 12.9205 15.3525 15.3525 k = 0.3333 0.1925 0.1361 ( 4564 PWs) bands (ev): -80.0193 -80.0193 -45.7202 -45.7202 -43.9895 -43.9895 -43.9891 -43.9891 0.3602 0.3602 6.0553 6.0553 7.3728 7.3728 7.6209 7.6243 9.5700 9.6113 9.6113 9.6208 10.4426 10.4426 10.7535 10.7627 10.7627 10.8125 12.0726 12.0726 12.0980 12.0989 12.8270 12.8270 15.3458 15.3458 k = 0.3444 0.1989 0.1406 ( 4570 PWs) bands (ev): -80.0194 -80.0194 -45.7202 -45.7202 -43.9896 -43.9896 -43.9892 -43.9891 0.3996 0.3996 6.0204 6.0204 7.3899 7.3899 7.6404 7.6437 9.6024 9.6456 9.6456 9.6551 10.4076 10.4076 10.7077 10.7187 10.7187 10.7682 12.0499 12.0499 12.0793 12.0802 12.7368 12.7368 15.3375 15.3375 k = 0.3556 0.2053 0.1452 ( 4576 PWs) bands (ev): -80.0196 -80.0196 -45.7203 -45.7203 -43.9897 -43.9897 -43.9892 -43.9892 0.4378 0.4378 5.9870 5.9870 7.4064 7.4064 7.6591 7.6623 9.6349 9.6800 9.6800 9.6893 10.3749 10.3749 10.6630 10.6759 10.6759 10.7248 12.0280 12.0280 12.0617 12.0627 12.6506 12.6506 15.3286 15.3286 k = 0.3667 0.2117 0.1497 ( 4564 PWs) bands (ev): -80.0193 -80.0193 -45.7202 -45.7202 -43.9896 -43.9896 -43.9892 -43.9892 0.4745 0.4745 5.9553 5.9553 7.4221 7.4221 7.6769 7.6801 9.6682 9.7152 9.7152 9.7242 10.3449 10.3449 10.6204 10.6353 10.6353 10.6834 12.0073 12.0073 12.0455 12.0465 12.5689 12.5689 15.3198 15.3198 k = 0.3778 0.2181 0.1542 ( 4552 PWs) bands (ev): -80.0190 -80.0190 -45.7201 -45.7201 -43.9895 -43.9895 -43.9892 -43.9892 0.5094 0.5094 5.9254 5.9254 7.4370 7.4370 7.6938 7.6969 9.7014 9.7501 9.7501 9.7587 10.3176 10.3176 10.5791 10.5959 10.5959 10.6430 11.9874 11.9874 12.0305 12.0314 12.4922 12.4922 15.3112 15.3112 k = 0.3889 0.2245 0.1588 ( 4552 PWs) bands (ev): -80.0190 -80.0190 -45.7202 -45.7202 -43.9895 -43.9895 -43.9892 -43.9892 0.5423 0.5423 5.8974 5.8974 7.4509 7.4509 7.7096 7.7125 9.7340 9.7843 9.7843 9.7926 10.2917 10.2917 10.5388 10.5576 10.5576 10.6035 11.9684 11.9684 12.0165 12.0174 12.4210 12.4210 15.3023 15.3023 k = 0.4000 0.2309 0.1633 ( 4543 PWs) bands (ev): -80.0188 -80.0188 -45.7201 -45.7201 -43.9895 -43.9895 -43.9891 -43.9891 0.5730 0.5730 5.8715 5.8715 7.4639 7.4639 7.7243 7.7270 9.7667 9.8183 9.8183 9.8259 10.2682 10.2682 10.5011 10.5215 10.5215 10.5659 11.9505 11.9505 12.0037 12.0046 12.3557 12.3557 15.2941 15.2941 k = 0.4111 0.2374 0.1678 ( 4543 PWs) bands (ev): -80.0188 -80.0188 -45.7201 -45.7201 -43.9895 -43.9895 -43.9891 -43.9891 0.6011 0.6011 5.8479 5.8479 7.4756 7.4756 7.7376 7.7401 9.7984 9.8511 9.8511 9.8579 10.2471 10.2471 10.4648 10.4866 10.4866 10.5293 11.9336 11.9336 11.9920 11.9928 12.2966 12.2966 15.2863 15.2863 k = 0.4222 0.2438 0.1724 ( 4537 PWs) bands (ev): -80.0186 -80.0186 -45.7201 -45.7201 -43.9894 -43.9894 -43.9891 -43.9891 0.6265 0.6265 5.8267 5.8267 7.4862 7.4862 7.7497 7.7519 9.8295 9.8828 9.8828 9.8884 10.2293 10.2293 10.4311 10.4538 10.4538 10.4945 11.9179 11.9179 11.9816 11.9823 12.2441 12.2441 15.2797 15.2797 k = 0.4333 0.2502 0.1769 ( 4539 PWs) bands (ev): -80.0186 -80.0186 -45.7201 -45.7201 -43.9895 -43.9895 -43.9891 -43.9891 0.6491 0.6491 5.8080 5.8080 7.4955 7.4955 7.7603 7.7623 9.8594 9.9127 9.9127 9.9167 10.2128 10.2128 10.4001 10.4229 10.4229 10.4613 11.9036 11.9036 11.9723 11.9730 12.1984 12.1984 15.2733 15.2733 k = 0.4444 0.2566 0.1814 ( 4545 PWs) bands (ev): -80.0188 -80.0188 -45.7202 -45.7202 -43.9895 -43.9895 -43.9892 -43.9892 0.6684 0.6684 5.7919 5.7919 7.5034 7.5034 7.7694 7.7711 9.8880 9.9406 9.9406 9.9422 10.1992 10.1992 10.3722 10.3939 10.3939 10.4297 11.8907 11.8907 11.9644 11.9650 12.1597 12.1597 15.2679 15.2679 k = 0.4556 0.2630 0.1860 ( 4545 PWs) bands (ev): -80.0188 -80.0188 -45.7202 -45.7202 -43.9895 -43.9895 -43.9892 -43.9892 0.6846 0.6846 5.7786 5.7786 7.5100 7.5100 7.7770 7.7784 9.9147 9.9637 9.9657 9.9657 10.1884 10.1884 10.3492 10.3685 10.3685 10.4009 11.8796 11.8796 11.9578 11.9583 12.1281 12.1281 15.2635 15.2635 k = 0.4667 0.2694 0.1905 ( 4545 PWs) bands (ev): -80.0188 -80.0188 -45.7202 -45.7202 -43.9895 -43.9895 -43.9892 -43.9892 0.6973 0.6973 5.7682 5.7682 7.5152 7.5152 7.7830 7.7841 9.9392 9.9804 9.9872 9.9872 10.1806 10.1806 10.3314 10.3464 10.3464 10.3747 11.8706 11.8706 11.9526 11.9530 12.1036 12.1036 15.2603 15.2603 k = 0.4778 0.2758 0.1951 ( 4545 PWs) bands (ev): -80.0188 -80.0188 -45.7202 -45.7202 -43.9895 -43.9895 -43.9892 -43.9892 0.7064 0.7064 5.7607 5.7607 7.5189 7.5189 7.7874 7.7881 9.9605 9.9907 10.0040 10.0040 10.1749 10.1749 10.3207 10.3292 10.3292 10.3522 11.8639 11.8639 11.9489 11.9492 12.0862 12.0862 15.2577 15.2577 k = 0.4889 0.2823 0.1996 ( 4521 PWs) bands (ev): -80.0182 -80.0182 -45.7200 -45.7200 -43.9894 -43.9894 -43.9890 -43.9890 0.7119 0.7119 5.7562 5.7562 7.5213 7.5213 7.7903 7.7907 9.9788 9.9949 10.0159 10.0159 10.1726 10.1726 10.3182 10.3187 10.3187 10.3350 11.8599 11.8599 11.9468 11.9469 12.0758 12.0758 15.2563 15.2563 k = 0.5000 0.2887 0.2041 ( 4512 PWs) bands (ev): -80.0180 -80.0180 -45.7199 -45.7199 -43.9894 -43.9894 -43.9890 -43.9890 0.7138 0.7138 5.7547 5.7547 7.5221 7.5221 7.7914 7.7914 9.9904 9.9904 10.0199 10.0199 10.1720 10.1720 10.3154 10.3154 10.3237 10.3237 11.8585 11.8585 11.9461 11.9461 12.0724 12.0724 15.2562 15.2562 k = 0.5000 0.2887 0.2041 ( 4512 PWs) bands (ev): -80.0180 -80.0180 -45.7199 -45.7199 -43.9894 -43.9894 -43.9890 -43.9890 0.7138 0.7138 5.7547 5.7547 7.5221 7.5221 7.7914 7.7914 9.9904 9.9904 10.0199 10.0199 10.1720 10.1720 10.3154 10.3154 10.3237 10.3237 11.8585 11.8585 11.9461 11.9461 12.0724 12.0724 15.2562 15.2562 k = 0.5039 0.2774 0.2105 ( 4534 PWs) bands (ev): -80.0185 -80.0185 -45.7201 -45.7201 -43.9895 -43.9895 -43.9892 -43.9892 0.7136 0.7153 5.7553 5.7561 7.5193 7.5229 7.7902 7.7902 9.9853 9.9864 10.0126 10.0257 10.1487 10.1931 10.3003 10.3197 10.3253 10.3339 11.8454 11.8695 11.9447 11.9453 12.0645 12.0865 15.2593 15.2606 k = 0.5078 0.2661 0.2169 ( 4540 PWs) bands (ev): -80.0187 -80.0187 -45.7201 -45.7201 -43.9895 -43.9895 -43.9892 -43.9892 0.7146 0.7182 5.7579 5.7595 7.5147 7.5219 7.7874 7.7876 9.9719 9.9782 10.0096 10.0291 10.1288 10.2111 10.2895 10.3180 10.3295 10.3534 11.8311 11.8785 11.9398 11.9439 12.0649 12.1049 15.2703 15.2728 k = 0.5117 0.2548 0.2233 ( 4542 PWs) bands (ev): -80.0187 -80.0187 -45.7202 -45.7201 -43.9895 -43.9895 -43.9892 -43.9892 0.7171 0.7224 5.7624 5.7650 7.5078 7.5190 7.7831 7.7836 9.9521 9.9647 10.0090 10.0288 10.1136 10.2207 10.2851 10.3165 10.3375 10.3748 11.8161 11.8852 11.9310 11.9427 12.0738 12.1264 15.2893 15.2924 k = 0.5156 0.2436 0.2296 ( 4545 PWs) bands (ev): -80.0188 -80.0188 -45.7202 -45.7201 -43.9896 -43.9895 -43.9892 -43.9892 0.7208 0.7279 5.7689 5.7725 7.4980 7.5136 7.7780 7.7791 9.9279 9.9447 10.0089 10.0256 10.1033 10.2203 10.2864 10.3152 10.3506 10.3974 11.8007 11.8894 11.9196 11.9419 12.0899 12.1500 15.3157 15.3184 k = 0.5195 0.2323 0.2360 ( 4541 PWs) bands (ev): -80.0187 -80.0187 -45.7202 -45.7201 -43.9895 -43.9895 -43.9892 -43.9892 0.7258 0.7346 5.7772 5.7820 7.4848 7.5053 7.7729 7.7750 9.9015 9.9195 10.0085 10.0215 10.0964 10.2138 10.2895 10.3144 10.3685 10.4205 11.7855 11.8892 11.9093 11.9414 12.1115 12.1755 15.3480 15.3487 k = 0.5234 0.2210 0.2424 ( 4543 PWs) bands (ev): -80.0188 -80.0188 -45.7202 -45.7201 -43.9896 -43.9895 -43.9892 -43.9892 0.7320 0.7426 5.7872 5.7933 7.4675 7.4934 7.7687 7.7718 9.8728 9.8900 10.0073 10.0166 10.0904 10.2038 10.2921 10.3139 10.3892 10.4433 11.7705 11.8801 11.9056 11.9414 12.1370 12.2024 15.3772 15.3811 k = 0.5273 0.2097 0.2488 ( 4540 PWs) bands (ev): -80.0187 -80.0187 -45.7202 -45.7201 -43.9895 -43.9894 -43.9892 -43.9892 0.7395 0.7517 5.7987 5.8066 7.4460 7.4776 7.7663 7.7706 9.8427 9.8579 10.0056 10.0118 10.0849 10.1928 10.2940 10.3138 10.4111 10.4660 11.7558 11.8654 11.9063 11.9417 12.1657 12.2305 15.3899 15.3905 k = 0.5312 0.1985 0.2552 ( 4540 PWs) bands (ev): -80.0187 -80.0187 -45.7202 -45.7201 -43.9895 -43.9894 -43.9892 -43.9892 0.7481 0.7620 5.8118 5.8216 7.4200 7.4577 7.7661 7.7716 9.8112 9.8237 10.0030 10.0064 10.0787 10.1809 10.2958 10.3143 10.4328 10.4878 11.7415 11.8492 11.9078 11.9423 12.1967 12.2598 15.3582 15.3739 k = 0.5352 0.1872 0.2615 ( 4534 PWs) bands (ev): -80.0185 -80.0185 -45.7202 -45.7200 -43.9895 -43.9894 -43.9892 -43.9892 0.7578 0.7734 5.8260 5.8382 7.3898 7.4338 7.7687 7.7751 9.7788 9.7885 9.9997 10.0007 10.0720 10.1685 10.2983 10.3160 10.4538 10.5088 11.7276 11.8323 11.9093 11.9431 12.2295 12.2900 15.3105 15.3376 k = 0.5391 0.1759 0.2679 ( 4533 PWs) bands (ev): -80.0185 -80.0185 -45.7201 -45.7200 -43.9895 -43.9894 -43.9892 -43.9892 0.7686 0.7858 5.8413 5.8563 7.3558 7.4064 7.7739 7.7811 9.7458 9.7524 9.9941 9.9953 10.0643 10.1554 10.3008 10.3180 10.4734 10.5283 11.7140 11.8153 11.9108 11.9440 12.2638 12.3211 15.2564 15.2906 k = 0.5430 0.1646 0.2743 ( 4539 PWs) bands (ev): -80.0186 -80.0186 -45.7202 -45.7201 -43.9896 -43.9894 -43.9892 -43.9892 0.7804 0.7991 5.8574 5.8756 7.3187 7.3763 7.7816 7.7894 9.7117 9.7154 9.9864 9.9893 10.0556 10.1417 10.3044 10.3211 10.4907 10.5458 11.7007 11.7981 11.9121 11.9450 12.2991 12.3527 15.1976 15.2366 k = 0.5469 0.1534 0.2807 ( 4541 PWs) bands (ev): -80.0187 -80.0187 -45.7202 -45.7201 -43.9896 -43.9894 -43.9892 -43.9892 0.7931 0.8133 5.8740 5.8960 7.2793 7.3442 7.7917 7.7998 9.6775 9.6783 9.9777 9.9821 10.0463 10.1277 10.3091 10.3254 10.5066 10.5621 11.6876 11.7810 11.9133 11.9461 12.3353 12.3849 15.1356 15.1780 k = 0.5508 0.1421 0.2870 ( 4540 PWs) bands (ev): -80.0187 -80.0187 -45.7202 -45.7201 -43.9896 -43.9894 -43.9892 -43.9892 0.8066 0.8283 5.8906 5.9171 7.2383 7.3111 7.8038 7.8123 9.6412 9.6431 9.9681 9.9737 10.0363 10.1135 10.3152 10.3312 10.5208 10.5768 11.6748 11.7640 11.9144 11.9473 12.3722 12.4175 15.0712 15.1159 k = 0.5547 0.1308 0.2934 ( 4544 PWs) bands (ev): -80.0188 -80.0188 -45.7203 -45.7201 -43.9896 -43.9894 -43.9893 -43.9893 0.8209 0.8440 5.9069 5.9386 7.1965 7.2779 7.8177 7.8264 9.6037 9.6082 9.9576 9.9640 10.0257 10.0992 10.3224 10.3381 10.5324 10.5894 11.6623 11.7472 11.9155 11.9486 12.4093 12.4501 15.0048 15.0512 k = 0.5586 0.1195 0.2998 ( 4544 PWs) bands (ev): -80.0188 -80.0188 -45.7203 -45.7201 -43.9896 -43.9894 -43.9893 -43.9893 0.8358 0.8603 5.9224 5.9599 7.1549 7.2456 7.8332 7.8419 9.5665 9.5734 9.9463 9.9533 10.0147 10.0850 10.3309 10.3464 10.5422 10.6002 11.6499 11.7307 11.9166 11.9500 12.4464 12.4828 14.9373 14.9849 k = 0.5625 0.1083 0.3062 ( 4550 PWs) bands (ev): -80.0189 -80.0189 -45.7203 -45.7201 -43.9896 -43.9894 -43.9893 -43.9893 0.8512 0.8770 5.9366 5.9805 7.1144 7.2150 7.8500 7.8588 9.5293 9.5384 9.9341 9.9413 10.0030 10.0707 10.3403 10.3555 10.5497 10.6090 11.6379 11.7145 11.9178 11.9515 12.4833 12.5151 14.8690 14.9174 k = 0.5664 0.0970 0.3126 ( 4547 PWs) bands (ev): -80.0188 -80.0188 -45.7203 -45.7201 -43.9896 -43.9894 -43.9893 -43.9893 0.8671 0.8941 5.9488 5.9999 7.0761 7.1872 7.8679 7.8768 9.4927 9.5037 9.9216 9.9288 9.9916 10.0573 10.3510 10.3659 10.5552 10.6161 11.6262 11.6988 11.9191 11.9532 12.5198 12.5470 14.8007 14.8496 k = 0.5703 0.0857 0.3189 ( 4549 PWs) bands (ev): -80.0189 -80.0189 -45.7203 -45.7201 -43.9897 -43.9894 -43.9893 -43.9893 0.8834 0.9114 5.9585 6.0171 7.0410 7.1629 7.8868 7.8957 9.4564 9.4692 9.9084 9.9154 9.9793 10.0432 10.3626 10.3773 10.5587 10.6213 11.6149 11.6835 11.9206 11.9552 12.5553 12.5780 14.7327 14.7820 k = 0.5742 0.0744 0.3253 ( 4551 PWs) bands (ev): -80.0189 -80.0189 -45.7203 -45.7201 -43.9897 -43.9894 -43.9893 -43.9893 0.8998 0.9289 5.9650 6.0312 7.0103 7.1432 7.9065 7.9154 9.4208 9.4351 9.8947 9.9013 9.9672 10.0299 10.3748 10.3891 10.5603 10.6249 11.6040 11.6689 11.9225 11.9575 12.5897 12.6079 14.6655 14.7152 k = 0.5781 0.0631 0.3317 ( 4551 PWs) bands (ev): -80.0189 -80.0189 -45.7203 -45.7201 -43.9897 -43.9894 -43.9893 -43.9893 0.9163 0.9463 5.9679 6.0415 6.9851 7.1287 7.9267 7.9357 9.3860 9.4015 9.8807 9.8868 9.9552 10.0171 10.3876 10.4017 10.5601 10.6269 11.5938 11.6552 11.9248 11.9603 12.6224 12.6362 14.5997 14.6497 k = 0.5820 0.0519 0.3381 ( 4547 PWs) bands (ev): -80.0188 -80.0188 -45.7203 -45.7201 -43.9897 -43.9894 -43.9893 -43.9893 0.9327 0.9636 5.9666 6.0470 6.9665 7.1201 7.9475 7.9564 9.3522 9.3688 9.8663 9.8719 9.9436 10.0052 10.4008 10.4146 10.5585 10.6277 11.5843 11.6423 11.9278 11.9636 12.6533 12.6627 14.5360 14.5862 k = 0.5859 0.0406 0.3445 ( 4543 PWs) bands (ev): -80.0187 -80.0187 -45.7203 -45.7201 -43.9896 -43.9894 -43.9893 -43.9893 0.9489 0.9806 5.9610 6.0469 6.9553 7.1177 7.9685 7.9775 9.3195 9.3369 9.8516 9.8565 9.9320 9.9936 10.4144 10.4280 10.5555 10.6273 11.5756 11.6304 11.9315 11.9678 12.6816 12.6869 14.4747 14.5250 k = 0.5898 0.0293 0.3508 ( 4539 PWs) bands (ev): -80.0186 -80.0186 -45.7202 -45.7200 -43.9896 -43.9894 -43.9893 -43.9892 0.9647 0.9971 5.9509 6.0409 6.9522 7.1217 7.9897 7.9986 9.2883 9.3063 9.8366 9.8409 9.9206 9.9824 10.4278 10.4411 10.5513 10.6259 11.5679 11.6197 11.9363 11.9729 12.7071 12.7085 14.4165 14.4670 k = 0.5938 0.0180 0.3572 ( 4542 PWs) bands (ev): -80.0187 -80.0187 -45.7203 -45.7201 -43.9896 -43.9894 -43.9893 -43.9892 0.9800 1.0130 5.9366 6.0289 6.9572 7.1320 8.0108 8.0198 9.2582 9.2767 9.8213 9.8250 9.9092 9.9714 10.4407 10.4538 10.5458 10.6233 11.5609 11.6099 11.9422 11.9791 12.7267 12.7291 14.3619 14.4125 k = 0.5977 0.0068 0.3636 ( 4540 PWs) bands (ev): -80.0186 -80.0186 -45.7203 -45.7200 -43.9896 -43.9894 -43.9892 -43.9892 0.9947 1.0281 5.9185 6.0114 6.9700 7.1482 8.0318 8.0408 9.2300 9.2486 9.8061 9.8093 9.8979 9.9607 10.4535 10.4663 10.5400 10.6204 11.5551 11.6013 11.9496 11.9867 12.7413 12.7471 14.3116 14.3621 k = 0.6016-0.0045 0.3700 ( 4542 PWs) bands (ev): -80.0187 -80.0187 -45.7203 -45.7201 -43.9896 -43.9894 -43.9893 -43.9892 1.0085 1.0423 5.8969 5.9890 6.9900 7.1698 8.0524 8.0613 9.2035 9.2222 9.7906 9.7934 9.8869 9.9502 10.4653 10.4778 10.5338 10.6171 11.5503 11.5940 11.9586 11.9959 12.7518 12.7606 14.2663 14.3165 k = 0.6055-0.0158 0.3764 ( 4546 PWs) bands (ev): -80.0188 -80.0188 -45.7203 -45.7201 -43.9897 -43.9894 -43.9893 -43.9893 1.0214 1.0553 5.8726 5.9626 7.0163 7.1963 8.0726 8.0815 9.1790 9.1976 9.7749 9.7775 9.8757 9.9397 10.4764 10.4887 10.5277 10.6137 11.5464 11.5877 11.9696 12.0070 12.7578 12.7693 14.2265 14.2762 k = 0.6094-0.0271 0.3827 ( 4549 PWs) bands (ev): -80.0188 -80.0188 -45.7203 -45.7201 -43.9897 -43.9894 -43.9893 -43.9893 1.0331 1.0672 5.8462 5.9331 7.0480 7.2269 8.0921 8.1009 9.1568 9.1753 9.7594 9.7618 9.8646 9.9291 10.4860 10.4985 10.5221 10.6103 11.5440 11.5830 11.9829 12.0202 12.7592 12.7728 14.1927 14.2416 k = 0.6133-0.0383 0.3891 ( 4543 PWs) bands (ev): -80.0187 -80.0187 -45.7203 -45.7201 -43.9897 -43.9894 -43.9893 -43.9892 1.0435 1.0775 5.8183 5.9016 7.0841 7.2611 8.1109 8.1196 9.1370 9.1553 9.7444 9.7466 9.8541 9.9190 10.4937 10.5074 10.5185 10.6076 11.5429 11.5797 11.9986 12.0358 12.7562 12.7712 14.1657 14.2134 k = 0.6172-0.0496 0.3955 ( 4547 PWs) bands (ev): -80.0188 -80.0188 -45.7203 -45.7201 -43.9897 -43.9894 -43.9893 -43.9893 1.0525 1.0863 5.7894 5.8687 7.1237 7.2979 8.1287 8.1373 9.1196 9.1377 9.7295 9.7316 9.8431 9.9083 10.4971 10.5145 10.5176 10.6049 11.5430 11.5778 12.0170 12.0540 12.7482 12.7643 14.1450 14.1910 k = 0.6211-0.0609 0.4019 ( 4536 PWs) bands (ev): -80.0185 -80.0185 -45.7202 -45.7200 -43.9896 -43.9893 -43.9892 -43.9892 1.0598 1.0934 5.7603 5.8354 7.1661 7.3369 8.1454 8.1539 9.1051 9.1229 9.7148 9.7170 9.8329 9.8981 10.4977 10.5208 10.5210 10.6040 11.5447 11.5775 12.0384 12.0750 12.7364 12.7528 14.1313 14.1753 k = 0.6250-0.0722 0.4082 ( 4538 PWs) bands (ev): -80.0186 -80.0186 -45.7202 -45.7200 -43.9896 -43.9894 -43.9893 -43.9892 1.0654 1.0986 5.7314 5.8022 7.2104 7.3773 8.1608 8.1691 9.0931 9.1107 9.7000 9.7023 9.8220 9.8868 10.4965 10.5249 10.5253 10.6031 11.5475 11.5783 12.0627 12.0989 12.7207 12.7369 14.1236 14.1653 k = 0.6250-0.0722 0.4082 ( 4538 PWs) bands (ev): -80.0186 -80.0186 -45.7202 -45.7200 -43.9896 -43.9894 -43.9893 -43.9892 1.0654 1.0986 5.7314 5.8022 7.2104 7.3773 8.1608 8.1691 9.0931 9.1107 9.7000 9.7023 9.8220 9.8868 10.4965 10.5249 10.5253 10.6031 11.5475 11.5783 12.0627 12.0989 12.7207 12.7369 14.1236 14.1653 k = 0.6184-0.0684 0.4190 ( 4534 PWs) bands (ev): -80.0185 -80.0185 -45.7202 -45.7200 -43.9896 -43.9893 -43.9892 -43.9892 1.0656 1.0988 5.7325 5.8038 7.2075 7.3744 8.1604 8.1729 9.0926 9.1104 9.7001 9.7029 9.8219 9.8864 10.4940 10.5205 10.5306 10.6042 11.5474 11.5782 12.0610 12.0981 12.7230 12.7393 14.1114 14.1533 k = 0.6118-0.0646 0.4297 ( 4538 PWs) bands (ev): -80.0186 -80.0186 -45.7202 -45.7200 -43.9896 -43.9894 -43.9893 -43.9892 1.0661 1.0995 5.7359 5.8084 7.1989 7.3659 8.1615 8.1816 9.0909 9.1092 9.6999 9.7038 9.8215 9.8852 10.4872 10.5149 10.5365 10.6071 11.5465 11.5771 12.0560 12.0956 12.7294 12.7462 14.0796 14.1218 k = 0.6053-0.0608 0.4405 ( 4540 PWs) bands (ev): -80.0186 -80.0186 -45.7203 -45.7200 -43.9896 -43.9894 -43.9893 -43.9892 1.0671 1.1006 5.7415 5.8162 7.1848 7.3521 8.1653 8.1936 9.0881 9.1072 9.7000 9.7055 9.8210 9.8832 10.4783 10.5083 10.5429 10.6113 11.5450 11.5753 12.0481 12.0916 12.7399 12.7573 14.0368 14.0796 k = 0.5987-0.0570 0.4512 ( 4554 PWs) bands (ev): -80.0190 -80.0190 -45.7204 -45.7201 -43.9897 -43.9894 -43.9893 -43.9893 1.0683 1.1021 5.7492 5.8269 7.1655 7.3336 8.1718 8.2080 9.0842 9.1043 9.6998 9.7073 9.8199 9.8801 10.4676 10.5000 10.5482 10.6153 11.5429 11.5728 12.0379 12.0859 12.7542 12.7723 13.9886 14.0318 k = 0.5921-0.0532 0.4620 ( 4548 PWs) bands (ev): -80.0188 -80.0188 -45.7203 -45.7201 -43.9897 -43.9894 -43.9893 -43.9893 1.0699 1.1040 5.7591 5.8407 7.1416 7.3111 8.1805 8.2244 9.0800 9.1013 9.7006 9.7104 9.8191 9.8768 10.4570 10.4914 10.5542 10.6208 11.5411 11.5705 12.0261 12.0789 12.7721 12.7910 13.9386 13.9821 k = 0.5855-0.0494 0.4727 ( 4546 PWs) bands (ev): -80.0188 -80.0188 -45.7203 -45.7201 -43.9897 -43.9894 -43.9893 -43.9892 1.0719 1.1062 5.7709 5.8573 7.1134 7.2852 8.1911 8.2420 9.0749 9.0973 9.7012 9.7136 9.8183 9.8729 10.4461 10.4824 10.5597 10.6262 11.5386 11.5675 12.0131 12.0709 12.7928 12.8126 13.8879 13.9317 k = 0.5789-0.0456 0.4835 ( 4551 PWs) bands (ev): -80.0189 -80.0189 -45.7203 -45.7201 -43.9897 -43.9894 -43.9893 -43.9893 1.0740 1.1088 5.7844 5.8766 7.0815 7.2566 8.2028 8.2603 9.0689 9.0926 9.7018 9.7172 9.8171 9.8681 10.4349 10.4732 10.5643 10.6311 11.5354 11.5637 11.9996 12.0620 12.8159 12.8365 13.8374 13.8813 k = 0.5724-0.0418 0.4942 ( 4551 PWs) bands (ev): -80.0189 -80.0189 -45.7203 -45.7201 -43.9897 -43.9894 -43.9893 -43.9893 1.0764 1.1116 5.7996 5.8985 7.0466 7.2261 8.2153 8.2787 9.0627 9.0876 9.7027 9.7214 9.8162 9.8632 10.4236 10.4638 10.5686 10.6359 11.5322 11.5600 11.9858 12.0528 12.8411 12.8625 13.7881 13.8319 k = 0.5658-0.0380 0.5049 ( 4553 PWs) bands (ev): -80.0189 -80.0189 -45.7204 -45.7201 -43.9897 -43.9895 -43.9893 -43.9893 1.0790 1.1146 5.8160 5.9228 7.0090 7.1944 8.2280 8.2968 9.0562 9.0822 9.7035 9.7260 9.8156 9.8580 10.4127 10.4546 10.5721 10.6400 11.5288 11.5560 11.9724 12.0434 12.8677 12.8899 13.7401 13.7835 k = 0.5592-0.0342 0.5157 ( 4549 PWs) bands (ev): -80.0188 -80.0188 -45.7203 -45.7201 -43.9897 -43.9894 -43.9893 -43.9893 1.0817 1.1177 5.8334 5.9492 6.9695 7.1622 8.2406 8.3142 9.0496 9.0766 9.7049 9.7314 9.8149 9.8524 10.4022 10.4460 10.5757 10.6442 11.5253 11.5521 11.9596 12.0342 12.8954 12.9181 13.6942 13.7370 k = 0.5526-0.0304 0.5264 ( 4551 PWs) bands (ev): -80.0189 -80.0189 -45.7204 -45.7201 -43.9897 -43.9895 -43.9893 -43.9893 1.0845 1.1209 5.8515 5.9774 6.9286 7.1302 8.2527 8.3304 9.0430 9.0709 9.7060 9.7369 9.8144 9.8466 10.3921 10.4375 10.5782 10.6474 11.5218 11.5482 11.9476 12.0254 12.9235 12.9468 13.6504 13.6923 k = 0.5461-0.0266 0.5372 ( 4551 PWs) bands (ev): -80.0189 -80.0189 -45.7204 -45.7201 -43.9897 -43.9895 -43.9893 -43.9893 1.0872 1.1241 5.8697 6.0069 6.8871 7.0991 8.2639 8.3452 9.0367 9.0653 9.7072 9.7428 9.8139 9.8406 10.3828 10.4297 10.5806 10.6504 11.5182 11.5444 11.9368 12.0171 12.9514 12.9751 13.6095 13.6501 k = 0.5395-0.0228 0.5479 ( 4547 PWs) bands (ev): -80.0188 -80.0188 -45.7203 -45.7201 -43.9897 -43.9894 -43.9893 -43.9893 1.0899 1.1271 5.8876 6.0372 6.8458 7.0697 8.2740 8.3584 9.0308 9.0600 9.7087 9.7490 9.8138 9.8349 10.3742 10.4226 10.5829 10.6532 11.5150 11.5410 11.9272 12.0097 12.9786 13.0024 13.5721 13.6110 k = 0.5329-0.0190 0.5587 ( 4545 PWs) bands (ev): -80.0187 -80.0187 -45.7203 -45.7201 -43.9897 -43.9894 -43.9893 -43.9893 1.0924 1.1300 5.9045 6.0674 6.8059 7.0427 8.2828 8.3697 9.0254 9.0550 9.7101 9.7556 9.8136 9.8289 10.3669 10.4164 10.5846 10.6555 11.5118 11.5378 11.9190 12.0032 13.0041 13.0278 13.5384 13.5752 k = 0.5263-0.0152 0.5694 ( 4541 PWs) bands (ev): -80.0186 -80.0186 -45.7203 -45.7200 -43.9897 -43.9894 -43.9893 -43.9892 1.0946 1.1326 5.9198 6.0964 6.7685 7.0189 8.2902 8.3791 9.0208 9.0508 9.7115 9.7622 9.8135 9.8230 10.3606 10.4111 10.5862 10.6575 11.5092 11.5352 11.9123 11.9978 13.0271 13.0506 13.5096 13.5439 k = 0.5197-0.0114 0.5801 ( 4546 PWs) bands (ev): -80.0187 -80.0187 -45.7203 -45.7201 -43.9897 -43.9894 -43.9893 -43.9893 1.0966 1.1348 5.9327 6.1226 6.7355 6.9992 8.2960 8.3864 9.0169 9.0471 9.7128 9.7688 9.8126 9.8170 10.3550 10.4063 10.5871 10.6587 11.5068 11.5328 11.9071 11.9934 13.0463 13.0694 13.4864 13.5178 k = 0.5132-0.0076 0.5909 ( 4548 PWs) bands (ev): -80.0188 -80.0188 -45.7203 -45.7201 -43.9897 -43.9895 -43.9893 -43.9892 1.0981 1.1365 5.9426 6.1441 6.7090 6.9843 8.3002 8.3916 9.0138 9.0442 9.7140 9.7751 9.8097 9.8133 10.3519 10.4038 10.5873 10.6592 11.5047 11.5307 11.9034 11.9903 13.0607 13.0834 13.4695 13.4983 k = 0.5066-0.0038 0.6016 ( 4540 PWs) bands (ev): -80.0186 -80.0186 -45.7203 -45.7200 -43.9896 -43.9894 -43.9893 -43.9892 1.0990 1.1376 5.9490 6.1584 6.6916 6.9750 8.3027 8.3947 9.0122 9.0426 9.7148 9.7806 9.8054 9.8131 10.3501 10.4023 10.5883 10.6604 11.5038 11.5300 11.9012 11.9884 13.0696 13.0919 13.4596 13.4863 k = 0.5000-0.0000 0.6124 ( 4540 PWs) bands (ev): -80.0186 -80.0186 -45.7203 -45.7200 -43.9896 -43.9894 -43.9893 -43.9892 1.0994 1.1380 5.9511 6.1636 6.6854 6.9718 8.3035 8.3957 9.0116 9.0420 9.7150 9.7830 9.8032 9.8130 10.3494 10.4016 10.5884 10.6605 11.5033 11.5296 11.9005 11.9878 13.0724 13.0946 13.4564 13.4823 k = 0.5000-0.0000 0.6124 ( 4540 PWs) bands (ev): -80.0186 -80.0186 -45.7203 -45.7200 -43.9896 -43.9894 -43.9893 -43.9892 1.0994 1.1380 5.9511 6.1636 6.6854 6.9718 8.3035 8.3957 9.0116 9.0420 9.7150 9.7830 9.8032 9.8130 10.3494 10.4016 10.5884 10.6605 11.5033 11.5296 11.9005 11.9878 13.0724 13.0946 13.4564 13.4823 k = 0.5000 0.0078 0.6013 ( 4540 PWs) bands (ev): -80.0186 -80.0186 -45.7203 -45.7200 -43.9896 -43.9894 -43.9893 -43.9892 1.0986 1.1371 5.9520 6.1644 6.6850 6.9713 8.3014 8.3933 9.0131 9.0436 9.7160 9.7839 9.8039 9.8137 10.3499 10.4019 10.5883 10.6604 11.5036 11.5299 11.9005 11.9878 13.0679 13.0903 13.4625 13.4900 k = 0.5000 0.0156 0.5903 ( 4550 PWs) bands (ev): -80.0189 -80.0188 -45.7204 -45.7201 -43.9897 -43.9895 -43.9893 -43.9893 1.0962 1.1347 5.9545 6.1666 6.6840 6.9698 8.2952 8.3863 9.0177 9.0482 9.7184 9.7862 9.8058 9.8153 10.3512 10.4021 10.5874 10.6595 11.5043 11.5307 11.9004 11.9878 13.0554 13.0780 13.4803 13.5113 k = 0.5000 0.0234 0.5793 ( 4550 PWs) bands (ev): -80.0189 -80.0189 -45.7204 -45.7201 -43.9897 -43.9895 -43.9893 -43.9893 1.0922 1.1306 5.9587 6.1703 6.6827 6.9676 8.2851 8.3748 9.0253 9.0560 9.7231 9.7906 9.8092 9.8185 10.3542 10.4034 10.5865 10.6586 11.5057 11.5323 11.9004 11.9878 13.0367 13.0594 13.5094 13.5445 k = 0.5000 0.0312 0.5682 ( 4548 PWs) bands (ev): -80.0188 -80.0188 -45.7203 -45.7201 -43.9897 -43.9895 -43.9893 -43.9893 1.0868 1.1249 5.9643 6.1749 6.6813 6.9648 8.2714 8.3593 9.0361 9.0670 9.7296 9.7960 9.8143 9.8236 10.3576 10.4045 10.5857 10.6578 11.5079 11.5348 11.9004 11.9879 13.0139 13.0362 13.5478 13.5866 k = 0.5000 0.0390 0.5572 ( 4552 PWs) bands (ev): -80.0189 -80.0189 -45.7204 -45.7201 -43.9897 -43.9895 -43.9894 -43.9893 1.0798 1.1178 5.9710 6.1801 6.6803 6.9616 8.2543 8.3400 9.0496 9.0807 9.7373 9.8020 9.8203 9.8305 10.3612 10.4054 10.5844 10.6566 11.5105 11.5378 11.9006 11.9880 12.9885 13.0102 13.5937 13.6356 k = 0.5000 0.0468 0.5462 ( 4546 PWs) bands (ev): -80.0188 -80.0188 -45.7203 -45.7201 -43.9897 -43.9895 -43.9893 -43.9892 1.0714 1.1091 5.9787 6.1852 6.6804 6.9586 8.2343 8.3175 9.0660 9.0973 9.7465 9.8085 9.8274 9.8403 10.3658 10.4069 10.5836 10.6558 11.5138 11.5418 11.9012 11.9882 12.9613 12.9823 13.6462 13.6905 k = 0.5000 0.0546 0.5351 ( 4548 PWs) bands (ev): -80.0188 -80.0188 -45.7203 -45.7201 -43.9897 -43.9895 -43.9893 -43.9892 1.0618 1.0991 5.9868 6.1895 6.6824 6.9560 8.2119 8.2923 9.0849 9.1162 9.7565 9.8154 9.8352 9.8522 10.3697 10.4074 10.5824 10.6546 11.5174 11.5463 11.9021 11.9886 12.9328 12.9531 13.7039 13.7502 k = 0.5000 0.0624 0.5241 ( 4546 PWs) bands (ev): -80.0188 -80.0188 -45.7203 -45.7201 -43.9897 -43.9894 -43.9893 -43.9892 1.0509 1.0879 5.9949 6.1923 6.6870 6.9544 8.1874 8.2649 9.1064 9.1377 9.7677 9.8232 9.8435 9.8656 10.3723 10.4065 10.5821 10.6542 11.5220 11.5519 11.9033 11.9891 12.9035 12.9234 13.7665 13.8145 k = 0.5000 0.0702 0.5131 ( 4544 PWs) bands (ev): -80.0187 -80.0187 -45.7203 -45.7201 -43.9897 -43.9894 -43.9893 -43.9892 1.0388 1.0754 6.0026 6.1929 6.6950 6.9544 8.1613 8.2357 9.1301 9.1613 9.7791 9.8313 9.8529 9.8804 10.3744 10.4052 10.5820 10.6539 11.5269 11.5582 11.9050 11.9897 12.8733 12.8930 13.8331 13.8823 k = 0.5000 0.0780 0.5020 ( 4548 PWs) bands (ev): -80.0188 -80.0188 -45.7203 -45.7201 -43.9897 -43.9894 -43.9893 -43.9893 1.0258 1.0618 6.0094 6.1906 6.7071 6.9563 8.1340 8.2054 9.1557 9.1868 9.7909 9.8398 9.8628 9.8959 10.3752 10.4026 10.5819 10.6534 11.5322 11.5652 11.9070 11.9904 12.8424 12.8623 13.9033 13.9535 k = 0.5000 0.0858 0.4910 ( 4546 PWs) bands (ev): -80.0188 -80.0188 -45.7203 -45.7201 -43.9897 -43.9894 -43.9893 -43.9893 1.0119 1.0473 6.0148 6.1850 6.7238 6.9609 8.1060 8.1743 9.1835 9.2142 9.8032 9.8490 9.8736 9.9123 10.3747 10.3988 10.5826 10.6534 11.5383 11.5734 11.9093 11.9911 12.8109 12.8314 13.9770 14.0280 k = 0.5000 0.0936 0.4800 ( 4544 PWs) bands (ev): -80.0187 -80.0187 -45.7203 -45.7201 -43.9897 -43.9894 -43.9893 -43.9892 0.9971 1.0319 6.0184 6.1759 6.7452 6.9686 8.0777 8.1428 9.2130 9.2432 9.8158 9.8588 9.8851 9.9291 10.3729 10.3939 10.5835 10.6533 11.5449 11.5824 11.9118 11.9917 12.7789 12.8002 14.0535 14.1053 k = 0.5000 0.1014 0.4689 ( 4536 PWs) bands (ev): -80.0185 -80.0185 -45.7202 -45.7200 -43.9896 -43.9894 -43.9892 -43.9892 0.9818 1.0159 6.0198 6.1635 6.7712 6.9797 8.0492 8.1113 9.2441 9.2736 9.8289 9.8693 9.8975 9.9466 10.3699 10.3878 10.5849 10.6535 11.5523 11.5926 11.9145 11.9923 12.7462 12.7688 14.1324 14.1850 k = 0.5000 0.1092 0.4579 ( 4542 PWs) bands (ev): -80.0187 -80.0187 -45.7203 -45.7201 -43.9896 -43.9894 -43.9893 -43.9892 0.9659 0.9992 6.0186 6.1480 6.8016 6.9944 8.0210 8.0800 9.2762 9.3049 9.8414 9.8795 9.9097 9.9636 10.3658 10.3807 10.5852 10.6524 11.5599 11.6033 11.9168 11.9926 12.7129 12.7371 14.2130 14.2665 k = 0.5000 0.1170 0.4469 ( 4544 PWs) bands (ev): -80.0187 -80.0187 -45.7203 -45.7201 -43.9897 -43.9894 -43.9893 -43.9893 0.9497 0.9821 6.0149 6.1299 6.8359 7.0130 7.9933 8.0493 9.3095 9.3373 9.8543 9.8903 9.9226 9.9808 10.3607 10.3725 10.5852 10.6509 11.5682 11.6151 11.9190 11.9926 12.6791 12.7052 14.2954 14.3499 k = 0.5000 0.1248 0.4358 ( 4544 PWs) bands (ev): -80.0187 -80.0187 -45.7203 -45.7201 -43.9896 -43.9894 -43.9893 -43.9893 0.9331 0.9647 6.0085 6.1096 6.8735 7.0354 7.9663 8.0194 9.3438 9.3706 9.8675 9.9011 9.9357 9.9982 10.3550 10.3638 10.5845 10.6486 11.5772 11.6278 11.9208 11.9922 12.6450 12.6732 14.3792 14.4349 k = 0.5000 0.1326 0.4248 ( 4546 PWs) bands (ev): -80.0188 -80.0188 -45.7203 -45.7201 -43.9896 -43.9894 -43.9893 -43.9892 0.9165 0.9470 5.9996 6.0875 6.9140 7.0613 7.9404 7.9905 9.3789 9.4043 9.8804 9.9120 9.9489 10.0153 10.3492 10.3550 10.5827 10.6452 11.5867 11.6414 11.9221 11.9914 12.6103 12.6409 14.4635 14.5206 k = 0.5000 0.1404 0.4138 ( 4546 PWs) bands (ev): -80.0188 -80.0188 -45.7203 -45.7201 -43.9896 -43.9894 -43.9893 -43.9893 0.8998 0.9293 5.9885 6.0643 6.9569 7.0905 7.9154 7.9627 9.4146 9.4387 9.8937 9.9229 9.9622 10.0322 10.3429 10.3459 10.5795 10.6404 11.5970 11.6559 11.9227 11.9900 12.5753 12.6086 14.5484 14.6071 k = 0.5000 0.1482 0.4027 ( 4546 PWs) bands (ev): -80.0188 -80.0188 -45.7203 -45.7201 -43.9896 -43.9894 -43.9893 -43.9893 0.8833 0.9116 5.9753 6.0402 7.0014 7.1225 7.8919 7.9363 9.4509 9.4734 9.9066 9.9336 9.9754 10.0488 10.3361 10.3381 10.5750 10.6345 11.6078 11.6711 11.9227 11.9882 12.5400 12.5761 14.6329 14.6933 k = 0.5000 0.1560 0.3917 ( 4544 PWs) bands (ev): -80.0188 -80.0188 -45.7203 -45.7201 -43.9896 -43.9894 -43.9893 -43.9892 0.8670 0.8941 5.9605 6.0157 7.0471 7.1567 7.8698 7.9113 9.4875 9.5085 9.9196 9.9440 9.9885 10.0650 10.3281 10.3323 10.5689 10.6270 11.6192 11.6871 11.9221 11.9859 12.5045 12.5436 14.7170 14.7791 k = 0.5000 0.1638 0.3807 ( 4540 PWs) bands (ev): -80.0187 -80.0187 -45.7202 -45.7201 -43.9896 -43.9894 -43.9893 -43.9892 0.8511 0.8769 5.9445 5.9911 7.0935 7.1926 7.8492 7.8880 9.5244 9.5437 9.9324 9.9539 10.0014 10.0810 10.3202 10.3273 10.5613 10.6181 11.6312 11.7038 11.9209 11.9831 12.4688 12.5110 14.8001 14.8636 k = 0.5000 0.1716 0.3696 ( 4546 PWs) bands (ev): -80.0188 -80.0188 -45.7203 -45.7201 -43.9896 -43.9894 -43.9893 -43.9892 0.8356 0.8601 5.9276 5.9667 7.1399 7.2296 7.8304 7.8663 9.5613 9.5790 9.9441 9.9629 10.0130 10.0954 10.3129 10.3226 10.5515 10.6072 11.6436 11.7210 11.9191 11.9797 12.4330 12.4785 14.8816 14.9461 k = 0.5000 0.1794 0.3586 ( 4536 PWs) bands (ev): -80.0186 -80.0186 -45.7202 -45.7200 -43.9896 -43.9894 -43.9892 -43.9892 0.8207 0.8438 5.9101 5.9428 7.1860 7.2669 7.8136 7.8466 9.5986 9.6148 9.9560 9.9717 10.0250 10.1101 10.3070 10.3192 10.5406 10.5954 11.6565 11.7388 11.9169 11.9762 12.3975 12.4462 14.9613 15.0260 k = 0.5000 0.1872 0.3476 ( 4540 PWs) bands (ev): -80.0187 -80.0187 -45.7202 -45.7201 -43.9896 -43.9894 -43.9892 -43.9892 0.8064 0.8281 5.8925 5.9197 7.2309 7.3039 7.7988 7.8289 9.6350 9.6499 9.9666 9.9792 10.0358 10.1237 10.3019 10.3162 10.5270 10.5812 11.6697 11.7569 11.9144 11.9723 12.3620 12.4139 15.0382 15.1017 k = 0.5000 0.1951 0.3365 ( 4542 PWs) bands (ev): -80.0187 -80.0187 -45.7202 -45.7201 -43.9896 -43.9894 -43.9893 -43.9892 0.7929 0.8132 5.8750 5.8975 7.2743 7.3398 7.7863 7.8133 9.6714 9.6853 9.9765 9.9858 10.0459 10.1368 10.2978 10.3139 10.5117 10.5654 11.6833 11.7753 11.9118 11.9682 12.3268 12.3819 15.1121 15.1726 k = 0.5000 0.2029 0.3255 ( 4536 PWs) bands (ev): -80.0186 -80.0186 -45.7202 -45.7200 -43.9895 -43.9894 -43.9892 -43.9892 0.7802 0.7990 5.8579 5.8764 7.3154 7.3738 7.7763 7.8001 9.7073 9.7209 9.9857 9.9917 10.0557 10.1498 10.2951 10.3128 10.4949 10.5484 11.6972 11.7939 11.9092 11.9641 12.2923 12.3504 15.1825 15.2374 k = 0.5000 0.2107 0.3145 ( 4534 PWs) bands (ev): -80.0185 -80.0185 -45.7202 -45.7200 -43.9895 -43.9894 -43.9892 -43.9892 0.7685 0.7856 5.8415 5.8566 7.3536 7.4053 7.7689 7.7894 9.7424 9.7563 9.9937 9.9967 10.0644 10.1620 10.2931 10.3121 10.4763 10.5299 11.7113 11.8125 11.9065 11.9601 12.2585 12.3193 15.2484 15.2944 k = 0.5000 0.2185 0.3034 ( 4538 PWs) bands (ev): -80.0186 -80.0186 -45.7202 -45.7201 -43.9895 -43.9894 -43.9892 -43.9892 0.7577 0.7733 5.8261 5.8383 7.3884 7.4334 7.7643 7.7814 9.7765 9.7912 9.9998 10.0013 10.0719 10.1734 10.2918 10.3117 10.4560 10.5097 11.7257 11.8311 11.9041 11.9562 12.2255 12.2888 15.3091 15.3421 k = 0.5000 0.2263 0.2924 ( 4540 PWs) bands (ev): -80.0187 -80.0187 -45.7202 -45.7201 -43.9895 -43.9894 -43.9892 -43.9892 0.7480 0.7619 5.8117 5.8216 7.4192 7.4577 7.7626 7.7762 9.8095 9.8255 10.0033 10.0070 10.0788 10.1846 10.2912 10.3121 10.4344 10.4883 11.7402 11.8494 11.9017 11.9526 12.1938 12.2589 15.3628 15.3781 k = 0.5000 0.2341 0.2814 ( 4538 PWs) bands (ev): -80.0186 -80.0186 -45.7202 -45.7201 -43.9895 -43.9894 -43.9892 -43.9892 0.7394 0.7517 5.7987 5.8065 7.4456 7.4778 7.7636 7.7738 9.8416 9.8592 10.0058 10.0124 10.0851 10.1956 10.2906 10.3126 10.4123 10.4664 11.7550 11.8675 11.8994 11.9494 12.1638 12.2300 15.3899 15.4059 k = 0.5000 0.2419 0.2703 ( 4542 PWs) bands (ev): -80.0187 -80.0187 -45.7202 -45.7201 -43.9895 -43.9894 -43.9892 -43.9892 0.7320 0.7425 5.7871 5.7933 7.4674 7.4936 7.7669 7.7739 9.8721 9.8909 10.0072 10.0170 10.0907 10.2057 10.2897 10.3134 10.3899 10.4436 11.7701 11.8850 11.8970 11.9468 12.1358 12.2020 15.3772 15.3846 k = 0.5000 0.2497 0.2593 ( 4540 PWs) bands (ev): -80.0187 -80.0187 -45.7202 -45.7201 -43.9895 -43.9894 -43.9892 -43.9892 0.7257 0.7346 5.7771 5.7819 7.4847 7.5054 7.7719 7.7762 9.9012 9.9201 10.0085 10.0217 10.0964 10.2145 10.2883 10.3146 10.3689 10.4204 11.7853 11.8941 11.9018 11.9449 12.1108 12.1753 15.3480 15.3489 k = 0.5000 0.2575 0.2483 ( 4538 PWs) bands (ev): -80.0186 -80.0186 -45.7201 -45.7201 -43.9895 -43.9894 -43.9892 -43.9892 0.7208 0.7278 5.7689 5.7725 7.4980 7.5137 7.7775 7.7798 9.9280 9.9452 10.0090 10.0259 10.1036 10.2209 10.2862 10.3158 10.3510 10.3975 11.8007 11.8904 11.9171 11.9438 12.0896 12.1499 15.3157 15.3185 k = 0.5000 0.2653 0.2372 ( 4542 PWs) bands (ev): -80.0187 -80.0187 -45.7202 -45.7201 -43.9895 -43.9895 -43.9892 -43.9892 0.7171 0.7224 5.7624 5.7650 7.5078 7.5190 7.7829 7.7839 9.9519 9.9647 10.0093 10.0288 10.1138 10.2208 10.2849 10.3168 10.3375 10.3746 11.8161 11.8854 11.9301 11.9436 12.0737 12.1263 15.2894 15.2924 k = 0.5000 0.2731 0.2262 ( 4542 PWs) bands (ev): -80.0187 -80.0187 -45.7202 -45.7201 -43.9895 -43.9895 -43.9892 -43.9892 0.7146 0.7182 5.7579 5.7595 7.5147 7.5219 7.7873 7.7876 9.9717 9.9782 10.0099 10.0290 10.1288 10.2109 10.2894 10.3180 10.3294 10.3532 11.8311 11.8785 11.9396 11.9442 12.0649 12.1048 15.2703 15.2728 k = 0.5000 0.2809 0.2152 ( 4532 PWs) bands (ev): -80.0185 -80.0185 -45.7201 -45.7201 -43.9895 -43.9894 -43.9891 -43.9891 0.7136 0.7153 5.7553 5.7561 7.5193 7.5229 7.7902 7.7903 9.9852 9.9865 10.0128 10.0257 10.1489 10.1932 10.3004 10.3198 10.3253 10.3340 11.8454 11.8695 11.9447 11.9453 12.0646 12.0864 15.2593 15.2607 k = 0.5000 0.2887 0.2041 ( 4512 PWs) bands (ev): -80.0180 -80.0180 -45.7199 -45.7199 -43.9894 -43.9894 -43.9890 -43.9890 0.7138 0.7138 5.7547 5.7547 7.5221 7.5221 7.7914 7.7914 9.9904 9.9904 10.0199 10.0199 10.1720 10.1720 10.3154 10.3154 10.3237 10.3237 11.8585 11.8585 11.9461 11.9461 12.0724 12.0724 15.2562 15.2562 k = 0.5000 0.2887 0.2041 ( 4512 PWs) bands (ev): -80.0180 -80.0180 -45.7199 -45.7199 -43.9894 -43.9894 -43.9890 -43.9890 0.7138 0.7138 5.7547 5.7547 7.5221 7.5221 7.7914 7.7914 9.9904 9.9904 10.0199 10.0199 10.1720 10.1720 10.3154 10.3154 10.3237 10.3237 11.8585 11.8585 11.9461 11.9461 12.0724 12.0724 15.2562 15.2562 k = 0.4961 0.2864 0.2169 ( 4534 PWs) bands (ev): -80.0185 -80.0185 -45.7201 -45.7201 -43.9895 -43.9895 -43.9892 -43.9892 0.7136 0.7153 5.7553 5.7561 7.5193 7.5229 7.7902 7.7902 9.9853 9.9864 10.0126 10.0257 10.1487 10.1931 10.3003 10.3197 10.3253 10.3339 11.8454 11.8695 11.9447 11.9453 12.0645 12.0865 15.2593 15.2606 k = 0.4922 0.2842 0.2296 ( 4540 PWs) bands (ev): -80.0187 -80.0187 -45.7201 -45.7201 -43.9895 -43.9895 -43.9892 -43.9892 0.7146 0.7182 5.7579 5.7595 7.5147 7.5219 7.7874 7.7876 9.9719 9.9782 10.0096 10.0291 10.1288 10.2111 10.2895 10.3180 10.3295 10.3534 11.8311 11.8785 11.9398 11.9439 12.0649 12.1049 15.2703 15.2728 k = 0.4883 0.2819 0.2424 ( 4542 PWs) bands (ev): -80.0187 -80.0187 -45.7202 -45.7201 -43.9895 -43.9895 -43.9892 -43.9892 0.7171 0.7224 5.7624 5.7650 7.5078 7.5190 7.7831 7.7836 9.9521 9.9647 10.0090 10.0288 10.1136 10.2207 10.2851 10.3165 10.3375 10.3748 11.8161 11.8852 11.9310 11.9427 12.0738 12.1264 15.2893 15.2924 k = 0.4844 0.2797 0.2552 ( 4545 PWs) bands (ev): -80.0188 -80.0188 -45.7202 -45.7201 -43.9896 -43.9895 -43.9892 -43.9892 0.7208 0.7279 5.7689 5.7725 7.4980 7.5136 7.7780 7.7791 9.9279 9.9447 10.0089 10.0256 10.1033 10.2203 10.2864 10.3152 10.3506 10.3974 11.8007 11.8894 11.9196 11.9419 12.0899 12.1500 15.3157 15.3184 k = 0.4805 0.2774 0.2679 ( 4541 PWs) bands (ev): -80.0187 -80.0187 -45.7202 -45.7201 -43.9895 -43.9895 -43.9892 -43.9892 0.7258 0.7346 5.7772 5.7820 7.4848 7.5053 7.7729 7.7750 9.9015 9.9195 10.0085 10.0215 10.0964 10.2138 10.2895 10.3144 10.3685 10.4205 11.7855 11.8892 11.9093 11.9414 12.1115 12.1755 15.3480 15.3487 k = 0.4766 0.2751 0.2807 ( 4543 PWs) bands (ev): -80.0188 -80.0188 -45.7202 -45.7201 -43.9896 -43.9895 -43.9892 -43.9892 0.7320 0.7426 5.7872 5.7933 7.4675 7.4934 7.7687 7.7718 9.8728 9.8900 10.0073 10.0166 10.0904 10.2038 10.2921 10.3139 10.3892 10.4433 11.7705 11.8801 11.9056 11.9414 12.1370 12.2024 15.3772 15.3811 k = 0.4727 0.2729 0.2934 ( 4540 PWs) bands (ev): -80.0187 -80.0187 -45.7202 -45.7201 -43.9895 -43.9894 -43.9892 -43.9892 0.7395 0.7517 5.7987 5.8066 7.4460 7.4776 7.7663 7.7706 9.8427 9.8579 10.0056 10.0118 10.0849 10.1928 10.2940 10.3138 10.4111 10.4660 11.7558 11.8654 11.9063 11.9417 12.1657 12.2305 15.3899 15.3905 k = 0.4688 0.2706 0.3062 ( 4540 PWs) bands (ev): -80.0187 -80.0187 -45.7202 -45.7201 -43.9895 -43.9894 -43.9892 -43.9892 0.7481 0.7620 5.8118 5.8216 7.4200 7.4577 7.7661 7.7716 9.8112 9.8237 10.0030 10.0064 10.0787 10.1809 10.2958 10.3143 10.4328 10.4878 11.7415 11.8491 11.9078 11.9423 12.1967 12.2598 15.3582 15.3739 k = 0.4648 0.2684 0.3189 ( 4534 PWs) bands (ev): -80.0185 -80.0185 -45.7202 -45.7200 -43.9895 -43.9894 -43.9892 -43.9892 0.7578 0.7734 5.8260 5.8382 7.3898 7.4338 7.7687 7.7751 9.7788 9.7885 9.9997 10.0007 10.0720 10.1685 10.2983 10.3160 10.4538 10.5088 11.7276 11.8323 11.9093 11.9431 12.2295 12.2900 15.3105 15.3376 k = 0.4609 0.2661 0.3317 ( 4533 PWs) bands (ev): -80.0185 -80.0185 -45.7201 -45.7200 -43.9895 -43.9894 -43.9892 -43.9892 0.7686 0.7858 5.8413 5.8563 7.3558 7.4064 7.7739 7.7811 9.7458 9.7524 9.9941 9.9953 10.0643 10.1554 10.3008 10.3180 10.4734 10.5283 11.7140 11.8153 11.9108 11.9440 12.2638 12.3211 15.2564 15.2906 k = 0.4570 0.2639 0.3445 ( 4539 PWs) bands (ev): -80.0186 -80.0186 -45.7202 -45.7201 -43.9896 -43.9894 -43.9892 -43.9892 0.7804 0.7991 5.8574 5.8756 7.3187 7.3763 7.7816 7.7894 9.7117 9.7154 9.9864 9.9893 10.0557 10.1417 10.3044 10.3211 10.4907 10.5458 11.7007 11.7981 11.9121 11.9450 12.2991 12.3527 15.1976 15.2366 k = 0.4531 0.2616 0.3572 ( 4541 PWs) bands (ev): -80.0187 -80.0187 -45.7202 -45.7201 -43.9896 -43.9894 -43.9892 -43.9892 0.7931 0.8133 5.8740 5.8960 7.2793 7.3442 7.7917 7.7999 9.6775 9.6783 9.9777 9.9821 10.0463 10.1278 10.3090 10.3254 10.5066 10.5621 11.6876 11.7810 11.9133 11.9461 12.3353 12.3849 15.1356 15.1780 k = 0.4492 0.2594 0.3700 ( 4540 PWs) bands (ev): -80.0187 -80.0187 -45.7202 -45.7201 -43.9896 -43.9894 -43.9892 -43.9892 0.8066 0.8283 5.8906 5.9171 7.2382 7.3111 7.8038 7.8123 9.6412 9.6431 9.9681 9.9737 10.0363 10.1135 10.3152 10.3312 10.5208 10.5768 11.6748 11.7640 11.9144 11.9473 12.3722 12.4175 15.0712 15.1159 k = 0.4453 0.2571 0.3827 ( 4544 PWs) bands (ev): -80.0188 -80.0188 -45.7203 -45.7201 -43.9896 -43.9894 -43.9893 -43.9893 0.8209 0.8440 5.9069 5.9386 7.1965 7.2779 7.8177 7.8264 9.6037 9.6082 9.9576 9.9640 10.0257 10.0992 10.3224 10.3381 10.5324 10.5894 11.6623 11.7472 11.9155 11.9486 12.4093 12.4501 15.0048 15.0512 k = 0.4414 0.2548 0.3955 ( 4544 PWs) bands (ev): -80.0188 -80.0188 -45.7203 -45.7201 -43.9896 -43.9894 -43.9893 -43.9893 0.8358 0.8603 5.9224 5.9599 7.1549 7.2456 7.8332 7.8419 9.5665 9.5734 9.9463 9.9533 10.0147 10.0850 10.3309 10.3464 10.5422 10.6002 11.6499 11.7307 11.9166 11.9500 12.4464 12.4828 14.9373 14.9849 k = 0.4375 0.2526 0.4082 ( 4550 PWs) bands (ev): -80.0189 -80.0189 -45.7203 -45.7201 -43.9896 -43.9894 -43.9893 -43.9893 0.8512 0.8770 5.9366 5.9805 7.1144 7.2150 7.8500 7.8588 9.5293 9.5384 9.9341 9.9413 10.0030 10.0707 10.3403 10.3555 10.5497 10.6090 11.6379 11.7145 11.9178 11.9515 12.4833 12.5151 14.8690 14.9174 k = 0.4336 0.2503 0.4210 ( 4547 PWs) bands (ev): -80.0188 -80.0188 -45.7203 -45.7201 -43.9896 -43.9894 -43.9893 -43.9893 0.8671 0.8941 5.9488 5.9999 7.0761 7.1872 7.8679 7.8768 9.4927 9.5037 9.9216 9.9288 9.9916 10.0573 10.3510 10.3659 10.5552 10.6161 11.6262 11.6987 11.9191 11.9532 12.5198 12.5470 14.8007 14.8496 k = 0.4297 0.2481 0.4338 ( 4549 PWs) bands (ev): -80.0189 -80.0189 -45.7203 -45.7201 -43.9897 -43.9894 -43.9893 -43.9893 0.8834 0.9114 5.9585 6.0171 7.0410 7.1629 7.8868 7.8957 9.4564 9.4692 9.9084 9.9154 9.9793 10.0432 10.3626 10.3773 10.5587 10.6213 11.6149 11.6835 11.9206 11.9552 12.5553 12.5780 14.7327 14.7820 k = 0.4258 0.2458 0.4465 ( 4551 PWs) bands (ev): -80.0189 -80.0189 -45.7203 -45.7201 -43.9897 -43.9894 -43.9893 -43.9893 0.8998 0.9289 5.9650 6.0313 7.0103 7.1432 7.9065 7.9154 9.4208 9.4351 9.8947 9.9013 9.9672 10.0299 10.3748 10.3891 10.5603 10.6249 11.6040 11.6689 11.9225 11.9575 12.5897 12.6079 14.6655 14.7152 k = 0.4219 0.2436 0.4593 ( 4551 PWs) bands (ev): -80.0189 -80.0189 -45.7203 -45.7201 -43.9897 -43.9894 -43.9893 -43.9893 0.9163 0.9463 5.9679 6.0415 6.9851 7.1287 7.9267 7.9357 9.3860 9.4015 9.8807 9.8868 9.9552 10.0171 10.3876 10.4017 10.5601 10.6269 11.5938 11.6552 11.9248 11.9603 12.6224 12.6362 14.5997 14.6497 k = 0.4180 0.2413 0.4720 ( 4547 PWs) bands (ev): -80.0188 -80.0188 -45.7203 -45.7201 -43.9896 -43.9894 -43.9893 -43.9893 0.9327 0.9636 5.9666 6.0470 6.9665 7.1201 7.9475 7.9564 9.3522 9.3688 9.8663 9.8719 9.9436 10.0052 10.4008 10.4146 10.5585 10.6277 11.5843 11.6423 11.9278 11.9636 12.6533 12.6627 14.5360 14.5862 k = 0.4141 0.2391 0.4848 ( 4543 PWs) bands (ev): -80.0187 -80.0187 -45.7203 -45.7201 -43.9896 -43.9894 -43.9893 -43.9892 0.9489 0.9806 5.9610 6.0469 6.9553 7.1177 7.9685 7.9775 9.3195 9.3369 9.8516 9.8565 9.9320 9.9936 10.4144 10.4280 10.5555 10.6273 11.5756 11.6304 11.9315 11.9678 12.6816 12.6869 14.4747 14.5250 k = 0.4102 0.2368 0.4976 ( 4539 PWs) bands (ev): -80.0186 -80.0186 -45.7202 -45.7200 -43.9896 -43.9894 -43.9893 -43.9892 0.9647 0.9971 5.9509 6.0409 6.9522 7.1217 7.9897 7.9986 9.2883 9.3063 9.8366 9.8409 9.9206 9.9824 10.4278 10.4411 10.5513 10.6259 11.5679 11.6197 11.9363 11.9729 12.7071 12.7085 14.4165 14.4670 k = 0.4062 0.2345 0.5103 ( 4542 PWs) bands (ev): -80.0187 -80.0187 -45.7203 -45.7201 -43.9896 -43.9894 -43.9893 -43.9892 0.9800 1.0130 5.9366 6.0289 6.9572 7.1320 8.0108 8.0198 9.2582 9.2767 9.8213 9.8250 9.9092 9.9714 10.4407 10.4538 10.5458 10.6233 11.5609 11.6099 11.9422 11.9791 12.7267 12.7291 14.3619 14.4125 k = 0.4023 0.2323 0.5231 ( 4540 PWs) bands (ev): -80.0186 -80.0186 -45.7203 -45.7200 -43.9896 -43.9894 -43.9892 -43.9892 0.9947 1.0281 5.9185 6.0114 6.9700 7.1481 8.0318 8.0408 9.2300 9.2486 9.8061 9.8093 9.8979 9.9607 10.4535 10.4663 10.5400 10.6204 11.5551 11.6013 11.9496 11.9867 12.7413 12.7471 14.3116 14.3621 k = 0.3984 0.2300 0.5358 ( 4542 PWs) bands (ev): -80.0187 -80.0187 -45.7203 -45.7201 -43.9896 -43.9894 -43.9893 -43.9892 1.0085 1.0423 5.8969 5.9890 6.9900 7.1698 8.0524 8.0613 9.2035 9.2222 9.7906 9.7934 9.8869 9.9502 10.4653 10.4778 10.5338 10.6171 11.5503 11.5940 11.9586 11.9959 12.7518 12.7606 14.2663 14.3165 k = 0.3945 0.2278 0.5486 ( 4546 PWs) bands (ev): -80.0188 -80.0188 -45.7203 -45.7201 -43.9897 -43.9894 -43.9893 -43.9893 1.0214 1.0553 5.8726 5.9626 7.0163 7.1963 8.0726 8.0815 9.1790 9.1976 9.7749 9.7775 9.8757 9.9397 10.4763 10.4887 10.5277 10.6137 11.5464 11.5877 11.9696 12.0070 12.7578 12.7693 14.2265 14.2762 k = 0.3906 0.2255 0.5613 ( 4549 PWs) bands (ev): -80.0188 -80.0188 -45.7203 -45.7201 -43.9897 -43.9894 -43.9893 -43.9893 1.0331 1.0672 5.8462 5.9331 7.0480 7.2269 8.0921 8.1009 9.1568 9.1753 9.7594 9.7618 9.8646 9.9291 10.4860 10.4985 10.5221 10.6103 11.5440 11.5830 11.9829 12.0202 12.7592 12.7728 14.1927 14.2416 k = 0.3867 0.2233 0.5741 ( 4543 PWs) bands (ev): -80.0187 -80.0187 -45.7203 -45.7201 -43.9897 -43.9894 -43.9893 -43.9892 1.0435 1.0775 5.8183 5.9016 7.0841 7.2610 8.1109 8.1196 9.1370 9.1553 9.7444 9.7466 9.8541 9.9190 10.4937 10.5074 10.5185 10.6076 11.5429 11.5797 11.9986 12.0358 12.7562 12.7712 14.1657 14.2134 k = 0.3828 0.2210 0.5869 ( 4547 PWs) bands (ev): -80.0188 -80.0188 -45.7203 -45.7201 -43.9897 -43.9894 -43.9893 -43.9893 1.0525 1.0863 5.7894 5.8687 7.1237 7.2979 8.1287 8.1373 9.1196 9.1377 9.7295 9.7316 9.8431 9.9083 10.4971 10.5145 10.5176 10.6049 11.5430 11.5778 12.0170 12.0540 12.7482 12.7643 14.1450 14.1910 k = 0.3789 0.2188 0.5996 ( 4536 PWs) bands (ev): -80.0185 -80.0185 -45.7202 -45.7200 -43.9896 -43.9893 -43.9892 -43.9892 1.0598 1.0934 5.7603 5.8354 7.1661 7.3369 8.1454 8.1539 9.1051 9.1229 9.7148 9.7170 9.8329 9.8981 10.4977 10.5208 10.5210 10.6040 11.5447 11.5775 12.0384 12.0750 12.7364 12.7528 14.1313 14.1753 k = 0.3750 0.2165 0.6124 ( 4538 PWs) bands (ev): -80.0186 -80.0186 -45.7202 -45.7200 -43.9896 -43.9894 -43.9892 -43.9892 1.0654 1.0986 5.7314 5.8022 7.2104 7.3773 8.1608 8.1691 9.0931 9.1107 9.7000 9.7023 9.8220 9.8868 10.4965 10.5249 10.5253 10.6031 11.5475 11.5783 12.0627 12.0989 12.7207 12.7369 14.1236 14.1653 k = 0.6250-0.0722 0.4082 ( 4538 PWs) bands (ev): -80.0186 -80.0186 -45.7202 -45.7200 -43.9896 -43.9894 -43.9893 -43.9892 1.0654 1.0986 5.7314 5.8022 7.2104 7.3773 8.1608 8.1691 9.0931 9.1107 9.7000 9.7023 9.8220 9.8868 10.4965 10.5249 10.5253 10.6031 11.5475 11.5783 12.0627 12.0989 12.7207 12.7369 14.1236 14.1653 k = 0.6184-0.0836 0.4082 ( 4534 PWs) bands (ev): -80.0185 -80.0185 -45.7202 -45.7200 -43.9896 -43.9893 -43.9892 -43.9892 1.0727 1.1050 5.6836 5.7476 7.2870 7.4470 8.1854 8.1934 9.0759 9.0932 9.6759 9.6785 9.8029 9.8664 10.4951 10.5317 10.5319 10.6031 11.5540 11.5817 12.1069 12.1422 12.6935 12.7091 14.1137 14.1512 k = 0.6118-0.0950 0.4082 ( 4546 PWs) bands (ev): -80.0188 -80.0187 -45.7203 -45.7201 -43.9897 -43.9894 -43.9893 -43.9893 1.0790 1.1104 5.6370 5.6949 7.3646 7.5180 8.2097 8.2173 9.0597 9.0765 9.6524 9.6552 9.7816 9.8433 10.4929 10.5366 10.5385 10.6024 11.5612 11.5858 12.1515 12.1860 12.6701 12.6848 14.0992 14.1324 k = 0.6053-0.1064 0.4082 ( 4542 PWs) bands (ev): -80.0186 -80.0186 -45.7202 -45.7201 -43.9896 -43.9893 -43.9893 -43.9892 1.0846 1.1148 5.5920 5.6444 7.4430 7.5898 8.2336 8.2408 9.0452 9.0614 9.6304 9.6334 9.7590 9.8184 10.4926 10.5410 10.5450 10.6031 11.5703 11.5919 12.1965 12.2301 12.6506 12.6645 14.0802 14.1092 k = 0.5987-0.1177 0.4082 ( 4542 PWs) bands (ev): -80.0186 -80.0186 -45.7202 -45.7201 -43.9896 -43.9893 -43.9893 -43.9892 1.0893 1.1183 5.5488 5.5961 7.5214 7.6616 8.2572 8.2638 9.0318 9.0473 9.6094 9.6127 9.7347 9.7913 10.4931 10.5446 10.5509 10.6042 11.5801 11.5989 12.2416 12.2742 12.6349 12.6478 14.0563 14.0811 k = 0.5921-0.1291 0.4082 ( 4548 PWs) bands (ev): -80.0188 -80.0188 -45.7203 -45.7201 -43.9897 -43.9894 -43.9893 -43.9893 1.0934 1.1211 5.5076 5.5503 7.5995 7.7329 8.2803 8.2862 9.0197 9.0344 9.5891 9.5925 9.7086 9.7620 10.4943 10.5474 10.5564 10.6054 11.5906 11.6066 12.2865 12.3180 12.6229 12.6349 14.0278 14.0483 k = 0.5855-0.1405 0.4082 ( 4550 PWs) bands (ev): -80.0188 -80.0188 -45.7203 -45.7201 -43.9897 -43.9894 -43.9893 -43.9893 1.0969 1.1231 5.4686 5.5071 7.6768 7.8030 8.3031 8.3082 9.0090 9.0229 9.5706 9.5741 9.6812 9.7310 10.4962 10.5494 10.5612 10.6067 11.6021 11.6156 12.3312 12.3614 12.6149 12.6257 13.9948 14.0103 k = 0.5789-0.1519 0.4082 ( 4546 PWs) bands (ev): -80.0187 -80.0187 -45.7202 -45.7201 -43.9896 -43.9894 -43.9893 -43.9892 1.0999 1.1245 5.4320 5.4665 7.7526 7.8714 8.3257 8.3297 8.9995 9.0125 9.5536 9.5571 9.6529 9.6989 10.4989 10.5512 10.5659 10.6082 11.6142 11.6252 12.3752 12.4040 12.6109 12.6203 13.9579 13.9657 k = 0.5724-0.1633 0.4082 ( 4550 PWs) bands (ev): -80.0188 -80.0188 -45.7203 -45.7201 -43.9896 -43.9894 -43.9893 -43.9892 1.1025 1.1254 5.3980 5.4288 7.8264 7.9370 8.3481 8.3509 8.9912 9.0031 9.5367 9.5402 9.6235 9.6653 10.5020 10.5525 10.5705 10.6095 11.6263 11.6352 12.4183 12.4455 12.6108 12.6188 13.9157 13.9172 k = 0.5658-0.1747 0.4082 ( 4554 PWs) bands (ev): -80.0189 -80.0189 -45.7203 -45.7201 -43.9896 -43.9894 -43.9893 -43.9893 1.1047 1.1258 5.3666 5.3940 7.8974 7.9993 8.3706 8.3717 8.9839 8.9949 9.5213 9.5248 9.5935 9.6309 10.5053 10.5531 10.5744 10.6105 11.6387 11.6456 12.4602 12.4853 12.6146 12.6208 13.8661 13.8735 k = 0.5592-0.1861 0.4082 ( 4548 PWs) bands (ev): -80.0187 -80.0187 -45.7202 -45.7201 -43.9896 -43.9894 -43.9893 -43.9892 1.1066 1.1258 5.3380 5.3622 7.9648 8.0572 8.3925 8.3934 8.9777 8.9876 9.5078 9.5112 9.5633 9.5961 10.5097 10.5543 10.5791 10.6120 11.6504 11.6556 12.5007 12.5234 12.6223 12.6262 13.8192 13.8277 k = 0.5526-0.1975 0.4082 ( 4556 PWs) bands (ev): -80.0189 -80.0189 -45.7203 -45.7202 -43.9896 -43.9894 -43.9893 -43.9893 1.1082 1.1255 5.3122 5.3333 8.0278 8.1097 8.4131 8.4165 8.9724 8.9812 9.4951 9.4986 9.5330 9.5611 10.5134 10.5538 10.5823 10.6125 11.6619 11.6656 12.5395 12.5588 12.6335 12.6347 13.7751 13.7805 k = 0.5461-0.2089 0.4082 ( 4548 PWs) bands (ev): -80.0187 -80.0187 -45.7202 -45.7201 -43.9896 -43.9894 -43.9893 -43.9892 1.1097 1.1250 5.2895 5.3076 8.0854 8.1561 8.4341 8.4402 8.9683 8.9759 9.4832 9.4873 9.5048 9.5275 10.5180 10.5538 10.5860 10.6134 11.6731 11.6757 12.5761 12.5913 12.6461 12.6483 13.7338 13.7346 k = 0.5395-0.2203 0.4082 ( 4540 PWs) bands (ev): -80.0185 -80.0185 -45.7201 -45.7200 -43.9895 -43.9894 -43.9892 -43.9892 1.1110 1.1242 5.2697 5.2851 8.1366 8.1956 8.4553 8.4642 8.9650 8.9715 9.4677 9.4763 9.4828 9.4963 10.5225 10.5535 10.5897 10.6139 11.6833 11.6849 12.6100 12.6202 12.6596 12.6657 13.6875 13.6890 k = 0.5329-0.2317 0.4082 ( 4536 PWs) bands (ev): -80.0184 -80.0184 -45.7201 -45.7200 -43.9895 -43.9894 -43.9892 -43.9892 1.1122 1.1233 5.2531 5.2658 8.1806 8.2276 8.4768 8.4879 8.9623 8.9677 9.4448 9.4584 9.4717 9.4757 10.5264 10.5525 10.5930 10.6136 11.6922 11.6932 12.6408 12.6456 12.6744 12.6845 13.6438 13.6442 k = 0.5263-0.2431 0.4082 ( 4540 PWs) bands (ev): -80.0185 -80.0185 -45.7201 -45.7201 -43.9895 -43.9895 -43.9892 -43.9891 1.1134 1.1223 5.2396 5.2496 8.2166 8.2523 8.4979 8.5099 8.9605 8.9647 9.4216 9.4329 9.4642 9.4663 10.5299 10.5508 10.5957 10.6126 11.7002 11.7007 12.6675 12.6676 12.6895 12.7025 13.6032 13.6035 k = 0.5197-0.2545 0.4082 ( 4544 PWs) bands (ev): -80.0186 -80.0186 -45.7201 -45.7201 -43.9895 -43.9895 -43.9892 -43.9892 1.1145 1.1213 5.2294 5.2368 8.2448 8.2701 8.5175 8.5289 8.9591 8.9623 9.4018 9.4099 9.4583 9.4598 10.5333 10.5491 10.5986 10.6114 11.7062 11.7064 12.6861 12.6894 12.7042 12.7178 13.5687 13.5694 k = 0.5132-0.2659 0.4082 ( 4544 PWs) bands (ev): -80.0186 -80.0186 -45.7201 -45.7201 -43.9895 -43.9895 -43.9892 -43.9892 1.1157 1.1202 5.2224 5.2273 8.2653 8.2814 8.5342 8.5431 8.9583 8.9604 9.3870 9.3921 9.4546 9.4555 10.5366 10.5471 10.6013 10.6100 11.7105 11.7105 12.7008 12.7048 12.7177 12.7289 13.5425 13.5432 k = 0.5066-0.2773 0.4082 ( 4556 PWs) bands (ev): -80.0189 -80.0189 -45.7202 -45.7202 -43.9896 -43.9896 -43.9892 -43.9892 1.1168 1.1190 5.2186 5.2211 8.2787 8.2865 8.5462 8.5510 8.9580 8.9591 9.3778 9.3803 9.4520 9.4525 10.5389 10.5442 10.6032 10.6075 11.7129 11.7129 12.7107 12.7131 12.7284 12.7346 13.5258 13.5263 k = 0.5000-0.2887 0.4082 ( 4568 PWs) bands (ev): -80.0192 -80.0192 -45.7203 -45.7203 -43.9896 -43.9896 -43.9893 -43.9893 1.1179 1.1179 5.2182 5.2182 8.2856 8.2856 8.5520 8.5520 8.9580 8.9580 9.3752 9.3752 9.4511 9.4511 10.5413 10.5413 10.6051 10.6051 11.7127 11.7127 12.7150 12.7150 12.7344 12.7344 13.5202 13.5202 Writing output data file ZrCoSb.save init_run : 0.64s CPU 0.39s WALL ( 1 calls) electrons : 237.10s CPU 137.74s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.07s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 237.10s CPU 137.72s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.00s WALL ( 1 calls) newd : 0.15s CPU 0.09s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.35s WALL ( 346 calls) cegterg : 211.85s CPU 122.63s WALL ( 395 calls) Called by sum_band: Called by *egterg: h_psi : 139.75s CPU 77.57s WALL ( 6643 calls) s_psi : 3.74s CPU 2.07s WALL ( 6643 calls) g_psi : 0.30s CPU 0.18s WALL ( 5902 calls) cdiaghg : 66.23s CPU 40.90s WALL ( 6248 calls) cegterg:over : 8.07s CPU 4.70s WALL ( 5902 calls) cegterg:upda : 7.05s CPU 4.27s WALL ( 5902 calls) cegterg:last : 3.75s CPU 2.17s WALL ( 1172 calls) cdiaghg:chol : 3.60s CPU 2.25s WALL ( 6248 calls) cdiaghg:inve : 1.92s CPU 1.19s WALL ( 6248 calls) cdiaghg:para : 3.56s CPU 2.16s WALL ( 12496 calls) Called by h_psi: h_psi:vloc : 126.56s CPU 70.14s WALL ( 6643 calls) h_psi:vnl : 12.88s CPU 7.26s WALL ( 6643 calls) add_vuspsi : 7.34s CPU 4.12s WALL ( 6643 calls) General routines calbec : 5.48s CPU 3.12s WALL ( 6643 calls) fft : 0.06s CPU 0.03s WALL ( 15 calls) fftw : 118.10s CPU 65.33s WALL ( 540720 calls) davcio : 0.48s CPU 0.63s WALL ( 692 calls) Parallel routines fft_scatter : 55.52s CPU 31.15s WALL ( 540735 calls) PWSCF : 4m 9.85s CPU 2m42.06s WALL This run was terminated on: 15:45:16 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=