Program PWSCF v.5.1.1 starts on 27Aug2015 at 22:20:54 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./HgSe.save/ file Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 39 16 5 1130 294 49 Max 40 17 6 1135 307 53 Sum 1891 769 241 54313 14331 2421 bravais-lattice index = 14 lattice parameter (alat) = 8.1297 a.u. unit-cell volume = 379.9305 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 43.0000 Ry charge density cutoff = 416.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.129672 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 Hg read from file: /home/autes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Se read from file: /home/autes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Hg 12.00 200.59000 Hg( 1.00) Se 6.00 78.96000 Se( 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: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 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 0.2211538 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 0.3545455 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 0.2045454 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 0.0954545 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 0.0545454), 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 0.5898437), 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 0.4570312 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 0.4414062 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 0.4101562 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 0.3945312 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 0.3789062 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 0.1315790 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: 54313 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 14331 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 80, 26) NL pseudopotentials 0.03 Mb ( 40, 48) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1134) G-vector shells 0.00 Mb ( 381) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.13 Mb ( 80, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.04 Mb ( 48, 2, 26) The potential is recalculated from file : ./HgSe.save/charge-density.dat Starting wfc are 26 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 39.9 secs Computing kpt #: 2 total cpu time spent up to now is 40.3 secs Computing kpt #: 3 total cpu time spent up to now is 40.7 secs Computing kpt #: 4 total cpu time spent up to now is 41.2 secs Computing kpt #: 5 total cpu time spent up to now is 41.6 secs Computing kpt #: 6 total cpu time spent up to now is 42.0 secs Computing kpt #: 7 total cpu time spent up to now is 42.4 secs Computing kpt #: 8 total cpu time spent up to now is 42.8 secs Computing kpt #: 9 total cpu time spent up to now is 43.2 secs Computing kpt #: 10 total cpu time spent up to now is 43.7 secs Computing kpt #: 11 total cpu time spent up to now is 44.1 secs Computing kpt #: 12 total cpu time spent up to now is 44.5 secs Computing kpt #: 13 total cpu time spent up to now is 45.0 secs Computing kpt #: 14 total cpu time spent up to now is 45.5 secs Computing kpt #: 15 total cpu time spent up to now is 45.9 secs Computing kpt #: 16 total cpu time spent up to now is 46.4 secs Computing kpt #: 17 total cpu time spent up to now is 46.8 secs Computing kpt #: 18 total cpu time spent up to now is 47.3 secs Computing kpt #: 19 total cpu time spent up to now is 47.8 secs Computing kpt #: 20 total cpu time spent up to now is 48.3 secs Computing kpt #: 21 total cpu time spent up to now is 48.7 secs Computing kpt #: 22 total cpu time spent up to now is 49.2 secs Computing kpt #: 23 total cpu time spent up to now is 49.7 secs Computing kpt #: 24 total cpu time spent up to now is 50.2 secs Computing kpt #: 25 total cpu time spent up to now is 50.8 secs Computing kpt #: 26 total cpu time spent up to now is 51.4 secs Computing kpt #: 27 total cpu time spent up to now is 52.0 secs Computing kpt #: 28 total cpu time spent up to now is 52.6 secs Computing kpt #: 29 total cpu time spent up to now is 53.3 secs Computing kpt #: 30 total cpu time spent up to now is 54.1 secs Computing kpt #: 31 total cpu time spent up to now is 54.8 secs Computing kpt #: 32 total cpu time spent up to now is 55.4 secs Computing kpt #: 33 total cpu time spent up to now is 55.9 secs Computing kpt #: 34 total cpu time spent up to now is 56.5 secs Computing kpt #: 35 total cpu time spent up to now is 57.0 secs Computing kpt #: 36 total cpu time spent up to now is 57.6 secs Computing kpt #: 37 total cpu time spent up to now is 58.2 secs Computing kpt #: 38 total cpu time spent up to now is 58.7 secs Computing kpt #: 39 total cpu time spent up to now is 59.2 secs Computing kpt #: 40 total cpu time spent up to now is 59.7 secs Computing kpt #: 41 total cpu time spent up to now is 60.2 secs Computing kpt #: 42 total cpu time spent up to now is 60.7 secs Computing kpt #: 43 total cpu time spent up to now is 61.2 secs Computing kpt #: 44 total cpu time spent up to now is 61.7 secs Computing kpt #: 45 total cpu time spent up to now is 62.3 secs Computing kpt #: 46 total cpu time spent up to now is 62.8 secs Computing kpt #: 47 total cpu time spent up to now is 63.4 secs Computing kpt #: 48 total cpu time spent up to now is 63.9 secs Computing kpt #: 49 total cpu time spent up to now is 64.6 secs Computing kpt #: 50 total cpu time spent up to now is 65.1 secs Computing kpt #: 51 total cpu time spent up to now is 65.6 secs Computing kpt #: 52 total cpu time spent up to now is 66.1 secs Computing kpt #: 53 total cpu time spent up to now is 66.6 secs Computing kpt #: 54 total cpu time spent up to now is 67.2 secs Computing kpt #: 55 total cpu time spent up to now is 67.7 secs Computing kpt #: 56 total cpu time spent up to now is 68.3 secs Computing kpt #: 57 total cpu time spent up to now is 68.9 secs Computing kpt #: 58 total cpu time spent up to now is 69.6 secs Computing kpt #: 59 total cpu time spent up to now is 70.3 secs Computing kpt #: 60 total cpu time spent up to now is 70.9 secs Computing kpt #: 61 total cpu time spent up to now is 71.5 secs Computing kpt #: 62 total cpu time spent up to now is 72.1 secs Computing kpt #: 63 total cpu time spent up to now is 72.6 secs Computing kpt #: 64 total cpu time spent up to now is 73.2 secs Computing kpt #: 65 total cpu time spent up to now is 73.7 secs Computing kpt #: 66 total cpu time spent up to now is 74.1 secs Computing kpt #: 67 total cpu time spent up to now is 74.7 secs Computing kpt #: 68 total cpu time spent up to now is 75.2 secs Computing kpt #: 69 total cpu time spent up to now is 75.7 secs Computing kpt #: 70 total cpu time spent up to now is 76.2 secs Computing kpt #: 71 total cpu time spent up to now is 76.7 secs Computing kpt #: 72 total cpu time spent up to now is 77.3 secs Computing kpt #: 73 total cpu time spent up to now is 77.9 secs Computing kpt #: 74 total cpu time spent up to now is 78.4 secs Computing kpt #: 75 total cpu time spent up to now is 78.8 secs Computing kpt #: 76 total cpu time spent up to now is 79.3 secs Computing kpt #: 77 total cpu time spent up to now is 79.8 secs Computing kpt #: 78 total cpu time spent up to now is 80.3 secs Computing kpt #: 79 total cpu time spent up to now is 80.8 secs Computing kpt #: 80 total cpu time spent up to now is 81.3 secs Computing kpt #: 81 total cpu time spent up to now is 81.9 secs Computing kpt #: 82 total cpu time spent up to now is 82.4 secs Computing kpt #: 83 total cpu time spent up to now is 82.9 secs Computing kpt #: 84 total cpu time spent up to now is 83.4 secs Computing kpt #: 85 total cpu time spent up to now is 83.9 secs Computing kpt #: 86 total cpu time spent up to now is 84.4 secs Computing kpt #: 87 total cpu time spent up to now is 84.8 secs Computing kpt #: 88 total cpu time spent up to now is 85.4 secs Computing kpt #: 89 total cpu time spent up to now is 85.9 secs Computing kpt #: 90 total cpu time spent up to now is 86.6 secs Computing kpt #: 91 total cpu time spent up to now is 87.2 secs Computing kpt #: 92 total cpu time spent up to now is 88.1 secs Computing kpt #: 93 total cpu time spent up to now is 88.8 secs Computing kpt #: 94 total cpu time spent up to now is 89.4 secs Computing kpt #: 95 total cpu time spent up to now is 90.0 secs Computing kpt #: 96 total cpu time spent up to now is 90.7 secs Computing kpt #: 97 total cpu time spent up to now is 91.4 secs Computing kpt #: 98 total cpu time spent up to now is 92.1 secs Computing kpt #: 99 total cpu time spent up to now is 92.7 secs Computing kpt #: 100 total cpu time spent up to now is 93.3 secs Computing kpt #: 101 total cpu time spent up to now is 93.9 secs Computing kpt #: 102 total cpu time spent up to now is 94.5 secs Computing kpt #: 103 total cpu time spent up to now is 95.1 secs Computing kpt #: 104 total cpu time spent up to now is 95.7 secs Computing kpt #: 105 total cpu time spent up to now is 96.3 secs Computing kpt #: 106 total cpu time spent up to now is 96.8 secs Computing kpt #: 107 total cpu time spent up to now is 97.4 secs Computing kpt #: 108 total cpu time spent up to now is 98.0 secs Computing kpt #: 109 total cpu time spent up to now is 98.6 secs Computing kpt #: 110 total cpu time spent up to now is 99.4 secs Computing kpt #: 111 total cpu time spent up to now is 99.9 secs Computing kpt #: 112 total cpu time spent up to now is 100.4 secs Computing kpt #: 113 total cpu time spent up to now is 100.9 secs Computing kpt #: 114 total cpu time spent up to now is 101.4 secs Computing kpt #: 115 total cpu time spent up to now is 102.0 secs Computing kpt #: 116 total cpu time spent up to now is 102.5 secs Computing kpt #: 117 total cpu time spent up to now is 103.0 secs Computing kpt #: 118 total cpu time spent up to now is 103.7 secs Computing kpt #: 119 total cpu time spent up to now is 104.3 secs Computing kpt #: 120 total cpu time spent up to now is 104.7 secs Computing kpt #: 121 total cpu time spent up to now is 105.3 secs Computing kpt #: 122 total cpu time spent up to now is 105.8 secs Computing kpt #: 123 total cpu time spent up to now is 106.5 secs Computing kpt #: 124 total cpu time spent up to now is 107.1 secs Computing kpt #: 125 total cpu time spent up to now is 107.6 secs Computing kpt #: 126 total cpu time spent up to now is 108.0 secs Computing kpt #: 127 total cpu time spent up to now is 108.7 secs Computing kpt #: 128 total cpu time spent up to now is 109.2 secs Computing kpt #: 129 total cpu time spent up to now is 109.7 secs Computing kpt #: 130 total cpu time spent up to now is 110.3 secs Computing kpt #: 131 total cpu time spent up to now is 110.9 secs Computing kpt #: 132 total cpu time spent up to now is 111.4 secs Computing kpt #: 133 total cpu time spent up to now is 112.1 secs Computing kpt #: 134 total cpu time spent up to now is 112.5 secs Computing kpt #: 135 total cpu time spent up to now is 113.0 secs Computing kpt #: 136 total cpu time spent up to now is 113.5 secs Computing kpt #: 137 total cpu time spent up to now is 114.1 secs Computing kpt #: 138 total cpu time spent up to now is 114.6 secs Computing kpt #: 139 total cpu time spent up to now is 115.1 secs Computing kpt #: 140 total cpu time spent up to now is 115.6 secs Computing kpt #: 141 total cpu time spent up to now is 116.2 secs Computing kpt #: 142 total cpu time spent up to now is 116.9 secs Computing kpt #: 143 total cpu time spent up to now is 117.3 secs Computing kpt #: 144 total cpu time spent up to now is 117.8 secs Computing kpt #: 145 total cpu time spent up to now is 118.3 secs Computing kpt #: 146 total cpu time spent up to now is 118.8 secs Computing kpt #: 147 total cpu time spent up to now is 119.2 secs Computing kpt #: 148 total cpu time spent up to now is 119.7 secs Computing kpt #: 149 total cpu time spent up to now is 120.1 secs Computing kpt #: 150 total cpu time spent up to now is 120.5 secs Computing kpt #: 151 total cpu time spent up to now is 121.0 secs Computing kpt #: 152 total cpu time spent up to now is 121.4 secs Computing kpt #: 153 total cpu time spent up to now is 121.9 secs Computing kpt #: 154 total cpu time spent up to now is 122.4 secs Computing kpt #: 155 total cpu time spent up to now is 122.8 secs Computing kpt #: 156 total cpu time spent up to now is 123.3 secs Computing kpt #: 157 total cpu time spent up to now is 123.7 secs Computing kpt #: 158 total cpu time spent up to now is 124.2 secs Computing kpt #: 159 total cpu time spent up to now is 124.7 secs Computing kpt #: 160 total cpu time spent up to now is 125.2 secs Computing kpt #: 161 total cpu time spent up to now is 125.6 secs Computing kpt #: 162 total cpu time spent up to now is 126.0 secs Computing kpt #: 163 total cpu time spent up to now is 126.4 secs Computing kpt #: 164 total cpu time spent up to now is 126.9 secs Computing kpt #: 165 total cpu time spent up to now is 127.3 secs Computing kpt #: 166 total cpu time spent up to now is 127.7 secs Computing kpt #: 167 total cpu time spent up to now is 128.3 secs Computing kpt #: 168 total cpu time spent up to now is 128.8 secs Computing kpt #: 169 total cpu time spent up to now is 129.3 secs Computing kpt #: 170 total cpu time spent up to now is 129.8 secs Computing kpt #: 171 total cpu time spent up to now is 130.3 secs Computing kpt #: 172 total cpu time spent up to now is 131.0 secs Computing kpt #: 173 total cpu time spent up to now is 131.6 secs Computing kpt #: 174 total cpu time spent up to now is 132.1 secs Computing kpt #: 175 total cpu time spent up to now is 132.6 secs Computing kpt #: 176 total cpu time spent up to now is 133.0 secs Computing kpt #: 177 total cpu time spent up to now is 133.5 secs Computing kpt #: 178 total cpu time spent up to now is 134.0 secs Computing kpt #: 179 total cpu time spent up to now is 134.5 secs Computing kpt #: 180 total cpu time spent up to now is 135.0 secs Computing kpt #: 181 total cpu time spent up to now is 135.5 secs Computing kpt #: 182 total cpu time spent up to now is 136.0 secs Computing kpt #: 183 total cpu time spent up to now is 136.6 secs Computing kpt #: 184 total cpu time spent up to now is 137.1 secs Computing kpt #: 185 total cpu time spent up to now is 137.6 secs Computing kpt #: 186 total cpu time spent up to now is 138.0 secs Computing kpt #: 187 total cpu time spent up to now is 138.5 secs Computing kpt #: 188 total cpu time spent up to now is 139.0 secs Computing kpt #: 189 total cpu time spent up to now is 139.6 secs Computing kpt #: 190 total cpu time spent up to now is 140.1 secs Computing kpt #: 191 total cpu time spent up to now is 140.7 secs Computing kpt #: 192 total cpu time spent up to now is 141.2 secs Computing kpt #: 193 total cpu time spent up to now is 141.7 secs Computing kpt #: 194 total cpu time spent up to now is 142.3 secs Computing kpt #: 195 total cpu time spent up to now is 143.1 secs Computing kpt #: 196 total cpu time spent up to now is 143.9 secs Computing kpt #: 197 total cpu time spent up to now is 144.6 secs Computing kpt #: 198 total cpu time spent up to now is 145.1 secs Computing kpt #: 199 total cpu time spent up to now is 145.7 secs Computing kpt #: 200 total cpu time spent up to now is 146.4 secs Computing kpt #: 201 total cpu time spent up to now is 146.9 secs Computing kpt #: 202 total cpu time spent up to now is 147.4 secs Computing kpt #: 203 total cpu time spent up to now is 147.9 secs Computing kpt #: 204 total cpu time spent up to now is 148.4 secs Computing kpt #: 205 total cpu time spent up to now is 149.0 secs Computing kpt #: 206 total cpu time spent up to now is 149.5 secs Computing kpt #: 207 total cpu time spent up to now is 149.9 secs Computing kpt #: 208 total cpu time spent up to now is 150.4 secs Computing kpt #: 209 total cpu time spent up to now is 150.9 secs Computing kpt #: 210 total cpu time spent up to now is 151.4 secs Computing kpt #: 211 total cpu time spent up to now is 152.1 secs Computing kpt #: 212 total cpu time spent up to now is 152.7 secs Computing kpt #: 213 total cpu time spent up to now is 153.4 secs Computing kpt #: 214 total cpu time spent up to now is 153.9 secs Computing kpt #: 215 total cpu time spent up to now is 154.4 secs Computing kpt #: 216 total cpu time spent up to now is 154.9 secs Computing kpt #: 217 total cpu time spent up to now is 155.4 secs Computing kpt #: 218 total cpu time spent up to now is 156.0 secs Computing kpt #: 219 total cpu time spent up to now is 156.5 secs Computing kpt #: 220 total cpu time spent up to now is 157.1 secs Computing kpt #: 221 total cpu time spent up to now is 157.6 secs Computing kpt #: 222 total cpu time spent up to now is 158.1 secs Computing kpt #: 223 total cpu time spent up to now is 158.6 secs Computing kpt #: 224 total cpu time spent up to now is 159.1 secs Computing kpt #: 225 total cpu time spent up to now is 159.6 secs Computing kpt #: 226 total cpu time spent up to now is 160.1 secs Computing kpt #: 227 total cpu time spent up to now is 160.6 secs Computing kpt #: 228 total cpu time spent up to now is 161.3 secs Computing kpt #: 229 total cpu time spent up to now is 161.9 secs Computing kpt #: 230 total cpu time spent up to now is 162.5 secs Computing kpt #: 231 total cpu time spent up to now is 163.1 secs Computing kpt #: 232 total cpu time spent up to now is 163.7 secs Computing kpt #: 233 total cpu time spent up to now is 164.3 secs Computing kpt #: 234 total cpu time spent up to now is 164.9 secs Computing kpt #: 235 total cpu time spent up to now is 165.5 secs Computing kpt #: 236 total cpu time spent up to now is 166.1 secs Computing kpt #: 237 total cpu time spent up to now is 166.7 secs Computing kpt #: 238 total cpu time spent up to now is 167.3 secs Computing kpt #: 239 total cpu time spent up to now is 168.0 secs Computing kpt #: 240 total cpu time spent up to now is 168.6 secs Computing kpt #: 241 total cpu time spent up to now is 169.3 secs Computing kpt #: 242 total cpu time spent up to now is 169.9 secs Computing kpt #: 243 total cpu time spent up to now is 170.4 secs Computing kpt #: 244 total cpu time spent up to now is 171.0 secs Computing kpt #: 245 total cpu time spent up to now is 171.6 secs Computing kpt #: 246 total cpu time spent up to now is 172.2 secs Computing kpt #: 247 total cpu time spent up to now is 173.0 secs Computing kpt #: 248 total cpu time spent up to now is 173.7 secs Computing kpt #: 249 total cpu time spent up to now is 174.4 secs Computing kpt #: 250 total cpu time spent up to now is 175.2 secs Computing kpt #: 251 total cpu time spent up to now is 175.7 secs Computing kpt #: 252 total cpu time spent up to now is 176.2 secs Computing kpt #: 253 total cpu time spent up to now is 176.7 secs Computing kpt #: 254 total cpu time spent up to now is 177.2 secs Computing kpt #: 255 total cpu time spent up to now is 177.7 secs Computing kpt #: 256 total cpu time spent up to now is 178.1 secs Computing kpt #: 257 total cpu time spent up to now is 178.6 secs Computing kpt #: 258 total cpu time spent up to now is 179.1 secs Computing kpt #: 259 total cpu time spent up to now is 179.7 secs Computing kpt #: 260 total cpu time spent up to now is 180.5 secs Computing kpt #: 261 total cpu time spent up to now is 181.0 secs Computing kpt #: 262 total cpu time spent up to now is 181.5 secs Computing kpt #: 263 total cpu time spent up to now is 182.0 secs Computing kpt #: 264 total cpu time spent up to now is 182.5 secs Computing kpt #: 265 total cpu time spent up to now is 183.1 secs Computing kpt #: 266 total cpu time spent up to now is 183.8 secs Computing kpt #: 267 total cpu time spent up to now is 184.4 secs Computing kpt #: 268 total cpu time spent up to now is 185.1 secs Computing kpt #: 269 total cpu time spent up to now is 185.7 secs Computing kpt #: 270 total cpu time spent up to now is 186.2 secs Computing kpt #: 271 total cpu time spent up to now is 186.8 secs Computing kpt #: 272 total cpu time spent up to now is 187.5 secs Computing kpt #: 273 total cpu time spent up to now is 188.1 secs Computing kpt #: 274 total cpu time spent up to now is 188.7 secs Computing kpt #: 275 total cpu time spent up to now is 189.2 secs Computing kpt #: 276 total cpu time spent up to now is 189.7 secs Computing kpt #: 277 total cpu time spent up to now is 190.2 secs Computing kpt #: 278 total cpu time spent up to now is 190.7 secs Computing kpt #: 279 total cpu time spent up to now is 191.1 secs Computing kpt #: 280 total cpu time spent up to now is 191.6 secs Computing kpt #: 281 total cpu time spent up to now is 192.1 secs Computing kpt #: 282 total cpu time spent up to now is 192.5 secs Computing kpt #: 283 total cpu time spent up to now is 193.0 secs Computing kpt #: 284 total cpu time spent up to now is 193.5 secs Computing kpt #: 285 total cpu time spent up to now is 194.1 secs Computing kpt #: 286 total cpu time spent up to now is 194.9 secs Computing kpt #: 287 total cpu time spent up to now is 195.8 secs Computing kpt #: 288 total cpu time spent up to now is 196.3 secs Computing kpt #: 289 total cpu time spent up to now is 196.9 secs Computing kpt #: 290 total cpu time spent up to now is 197.5 secs Computing kpt #: 291 total cpu time spent up to now is 198.1 secs Computing kpt #: 292 total cpu time spent up to now is 198.5 secs Computing kpt #: 293 total cpu time spent up to now is 199.0 secs Computing kpt #: 294 total cpu time spent up to now is 199.4 secs Computing kpt #: 295 total cpu time spent up to now is 199.9 secs Computing kpt #: 296 total cpu time spent up to now is 200.4 secs Computing kpt #: 297 total cpu time spent up to now is 200.9 secs Computing kpt #: 298 total cpu time spent up to now is 201.5 secs Computing kpt #: 299 total cpu time spent up to now is 202.0 secs Computing kpt #: 300 total cpu time spent up to now is 202.4 secs Computing kpt #: 301 total cpu time spent up to now is 202.9 secs Computing kpt #: 302 total cpu time spent up to now is 203.4 secs Computing kpt #: 303 total cpu time spent up to now is 203.9 secs Computing kpt #: 304 total cpu time spent up to now is 204.3 secs Computing kpt #: 305 total cpu time spent up to now is 204.8 secs Computing kpt #: 306 total cpu time spent up to now is 205.3 secs Computing kpt #: 307 total cpu time spent up to now is 205.9 secs Computing kpt #: 308 total cpu time spent up to now is 206.4 secs Computing kpt #: 309 total cpu time spent up to now is 206.9 secs Computing kpt #: 310 total cpu time spent up to now is 207.5 secs Computing kpt #: 311 total cpu time spent up to now is 208.1 secs Computing kpt #: 312 total cpu time spent up to now is 208.6 secs Computing kpt #: 313 total cpu time spent up to now is 209.1 secs Computing kpt #: 314 total cpu time spent up to now is 209.6 secs Computing kpt #: 315 total cpu time spent up to now is 210.1 secs Computing kpt #: 316 total cpu time spent up to now is 210.5 secs Computing kpt #: 317 total cpu time spent up to now is 211.1 secs Computing kpt #: 318 total cpu time spent up to now is 211.7 secs Computing kpt #: 319 total cpu time spent up to now is 212.3 secs Computing kpt #: 320 total cpu time spent up to now is 213.0 secs Computing kpt #: 321 total cpu time spent up to now is 213.7 secs Computing kpt #: 322 total cpu time spent up to now is 214.3 secs Computing kpt #: 323 total cpu time spent up to now is 215.1 secs Computing kpt #: 324 total cpu time spent up to now is 215.8 secs Computing kpt #: 325 total cpu time spent up to now is 216.4 secs Computing kpt #: 326 total cpu time spent up to now is 217.1 secs Computing kpt #: 327 total cpu time spent up to now is 217.8 secs Computing kpt #: 328 total cpu time spent up to now is 218.7 secs Computing kpt #: 329 total cpu time spent up to now is 219.3 secs Computing kpt #: 330 total cpu time spent up to now is 219.9 secs Computing kpt #: 331 total cpu time spent up to now is 220.5 secs Computing kpt #: 332 total cpu time spent up to now is 221.1 secs Computing kpt #: 333 total cpu time spent up to now is 221.7 secs Computing kpt #: 334 total cpu time spent up to now is 222.4 secs Computing kpt #: 335 total cpu time spent up to now is 223.0 secs Computing kpt #: 336 total cpu time spent up to now is 223.6 secs Computing kpt #: 337 total cpu time spent up to now is 224.4 secs Computing kpt #: 338 total cpu time spent up to now is 225.0 secs Computing kpt #: 339 total cpu time spent up to now is 225.5 secs Computing kpt #: 340 total cpu time spent up to now is 226.1 secs Computing kpt #: 341 total cpu time spent up to now is 226.6 secs Computing kpt #: 342 total cpu time spent up to now is 227.2 secs Computing kpt #: 343 total cpu time spent up to now is 227.8 secs Computing kpt #: 344 total cpu time spent up to now is 228.4 secs Computing kpt #: 345 total cpu time spent up to now is 229.0 secs Computing kpt #: 346 total cpu time spent up to now is 229.5 secs ethr = 5.56E-11, avg # of iterations = 26.0 total cpu time spent up to now is 229.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1807 PWs) bands (ev): -6.9578 -6.9578 -1.3746 -1.3746 -1.3746 -1.3746 -0.1020 -0.1020 0.5398 0.5398 0.5398 0.5398 5.5877 5.5877 6.3719 6.3719 6.6042 6.6042 6.6042 6.6042 10.9716 10.9716 12.4041 12.4041 12.4041 12.4041 k = 0.0096-0.0056 0.0079 ( 1820 PWs) bands (ev): -6.9572 -6.9572 -1.3762 -1.3762 -1.3726 -1.3726 -0.1018 -0.1018 0.5363 0.5363 0.5433 0.5433 5.5757 5.5757 6.3743 6.3743 6.6001 6.6001 6.6130 6.6130 10.9728 10.9728 12.3989 12.3989 12.4071 12.4071 k = 0.0192-0.0111 0.0157 ( 1820 PWs) bands (ev): -6.9556 -6.9556 -1.3774 -1.3774 -1.3702 -1.3702 -0.1011 -0.1011 0.5328 0.5328 0.5468 0.5468 5.5412 5.5412 6.3785 6.3785 6.5908 6.5908 6.6373 6.6373 10.9763 10.9763 12.3839 12.3839 12.4162 12.4162 k = 0.0288-0.0167 0.0236 ( 1820 PWs) bands (ev): -6.9529 -6.9529 -1.3783 -1.3783 -1.3674 -1.3674 -0.1001 -0.1001 0.5293 0.5293 0.5503 0.5503 5.4887 5.4887 6.3789 6.3789 6.5755 6.5755 6.6796 6.6796 10.9816 10.9816 12.3605 12.3605 12.4312 12.4312 k = 0.0385-0.0222 0.0314 ( 1820 PWs) bands (ev): -6.9492 -6.9492 -1.3789 -1.3789 -1.3642 -1.3642 -0.0986 -0.0986 0.5258 0.5258 0.5539 0.5539 5.4230 5.4230 6.3720 6.3720 6.5544 6.5544 6.7387 6.7387 10.9878 10.9878 12.3308 12.3308 12.4522 12.4522 k = 0.0481-0.0278 0.0393 ( 1820 PWs) bands (ev): -6.9444 -6.9444 -1.3790 -1.3790 -1.3606 -1.3606 -0.0967 -0.0967 0.5223 0.5223 0.5576 0.5576 5.3479 5.3479 6.3572 6.3572 6.5277 6.5277 6.8112 6.8112 10.9938 10.9938 12.2978 12.2978 12.4789 12.4789 k = 0.0577-0.0333 0.0471 ( 1820 PWs) bands (ev): -6.9386 -6.9386 -1.3789 -1.3789 -1.3566 -1.3566 -0.0943 -0.0943 0.5188 0.5188 0.5613 0.5613 5.2664 5.2664 6.3353 6.3353 6.4956 6.4956 6.8935 6.8935 10.9981 10.9981 12.2644 12.2644 12.5113 12.5113 k = 0.0673-0.0389 0.0550 ( 1820 PWs) bands (ev): -6.9317 -6.9317 -1.3784 -1.3784 -1.3522 -1.3522 -0.0916 -0.0916 0.5153 0.5153 0.5651 0.5651 5.1805 5.1805 6.3073 6.3073 6.4586 6.4586 6.9827 6.9827 10.9988 10.9988 12.2341 12.2341 12.5491 12.5491 k = 0.0769-0.0444 0.0628 ( 1828 PWs) bands (ev): -6.9239 -6.9239 -1.3776 -1.3776 -1.3474 -1.3474 -0.0884 -0.0884 0.5118 0.5118 0.5690 0.5690 5.0915 5.0915 6.2740 6.2740 6.4168 6.4168 7.0767 7.0767 10.9942 10.9942 12.2099 12.2099 12.5924 12.5924 k = 0.0865-0.0500 0.0707 ( 1832 PWs) bands (ev): -6.9151 -6.9151 -1.3764 -1.3764 -1.3421 -1.3421 -0.0848 -0.0848 0.5083 0.5083 0.5731 0.5731 5.0004 5.0004 6.2359 6.2359 6.3709 6.3709 7.1743 7.1743 10.9825 10.9825 12.1947 12.1947 12.6407 12.6407 k = 0.0962-0.0555 0.0785 ( 1832 PWs) bands (ev): -6.9053 -6.9053 -1.3750 -1.3750 -1.3364 -1.3364 -0.0808 -0.0808 0.5048 0.5048 0.5773 0.5773 4.9079 4.9079 6.1935 6.1935 6.3211 6.3211 7.2743 7.2743 10.9623 10.9623 12.1908 12.1908 12.6940 12.6940 k = 0.1058-0.0611 0.0864 ( 1824 PWs) bands (ev): -6.8946 -6.8946 -1.3732 -1.3732 -1.3302 -1.3302 -0.0764 -0.0764 0.5014 0.5014 0.5816 0.5816 4.8143 4.8143 6.1473 6.1473 6.2678 6.2678 7.3759 7.3759 10.9331 10.9331 12.1995 12.1995 12.7520 12.7520 k = 0.1154-0.0666 0.0942 ( 1824 PWs) bands (ev): -6.8831 -6.8831 -1.3711 -1.3711 -1.3236 -1.3236 -0.0716 -0.0716 0.4981 0.4981 0.5862 0.5862 4.7200 4.7200 6.0976 6.0976 6.2114 6.2114 7.4786 7.4786 10.8950 10.8950 12.2210 12.2210 12.8146 12.8146 k = 0.1250-0.0722 0.1021 ( 1824 PWs) bands (ev): -6.8706 -6.8706 -1.3688 -1.3688 -1.3165 -1.3165 -0.0664 -0.0664 0.4948 0.4948 0.5909 0.5909 4.6252 4.6252 6.0447 6.0447 6.1524 6.1524 7.5819 7.5819 10.8489 10.8489 12.2551 12.2551 12.8815 12.8815 k = 0.1346-0.0777 0.1099 ( 1824 PWs) bands (ev): -6.8574 -6.8574 -1.3661 -1.3661 -1.3090 -1.3090 -0.0609 -0.0609 0.4917 0.4917 0.5958 0.5958 4.5301 4.5301 5.9890 5.9890 6.0910 6.0910 7.6853 7.6853 10.7959 10.7959 12.3007 12.3007 12.9525 12.9525 k = 0.1442-0.0833 0.1178 ( 1816 PWs) bands (ev): -6.8434 -6.8434 -1.3631 -1.3631 -1.3009 -1.3009 -0.0550 -0.0550 0.4887 0.4887 0.6010 0.6010 4.4348 4.4348 5.9307 5.9307 6.0276 6.0276 7.7884 7.7884 10.7377 10.7377 12.3566 12.3566 13.0275 13.0275 k = 0.1538-0.0888 0.1256 ( 1816 PWs) bands (ev): -6.8287 -6.8287 -1.3599 -1.3599 -1.2925 -1.2925 -0.0487 -0.0487 0.4859 0.4859 0.6064 0.6064 4.3394 4.3394 5.8703 5.8703 5.9625 5.9625 7.8908 7.8908 10.6755 10.6755 12.4214 12.4214 13.1061 13.1061 k = 0.1635-0.0944 0.1335 ( 1816 PWs) bands (ev): -6.8134 -6.8134 -1.3564 -1.3564 -1.2835 -1.2835 -0.0421 -0.0421 0.4833 0.4833 0.6121 0.6121 4.2440 4.2440 5.8079 5.8079 5.8961 5.8961 7.9922 7.9922 10.6107 10.6107 12.4940 12.4940 13.1884 13.1884 k = 0.1731-0.0999 0.1413 ( 1820 PWs) bands (ev): -6.7974 -6.7974 -1.3527 -1.3527 -1.2740 -1.2740 -0.0353 -0.0353 0.4810 0.4810 0.6181 0.6181 4.1485 4.1485 5.7439 5.7439 5.8286 5.8286 8.0923 8.0923 10.5445 10.5445 12.5734 12.5734 13.2740 13.2740 k = 0.1827-0.1055 0.1492 ( 1812 PWs) bands (ev): -6.7808 -6.7808 -1.3487 -1.3487 -1.2640 -1.2640 -0.0281 -0.0281 0.4791 0.4791 0.6243 0.6243 4.0532 4.0532 5.6786 5.6786 5.7603 5.7603 8.1905 8.1905 10.4776 10.4776 12.6585 12.6585 13.3628 13.3628 k = 0.1923-0.1110 0.1570 ( 1812 PWs) bands (ev): -6.7637 -6.7637 -1.3444 -1.3444 -1.2536 -1.2536 -0.0208 -0.0208 0.4775 0.4775 0.6309 0.6309 3.9580 3.9580 5.6123 5.6123 5.6914 5.6914 8.2867 8.2867 10.4110 10.4110 12.7487 12.7487 13.4547 13.4547 k = 0.2019-0.1166 0.1649 ( 1808 PWs) bands (ev): -6.7462 -6.7462 -1.3400 -1.3400 -1.2426 -1.2426 -0.0132 -0.0132 0.4763 0.4763 0.6378 0.6378 3.8629 3.8629 5.5452 5.5452 5.6221 5.6221 8.3803 8.3803 10.3451 10.3451 12.8434 12.8434 13.5494 13.5494 k = 0.2115-0.1221 0.1727 ( 1816 PWs) bands (ev): -6.7283 -6.7283 -1.3353 -1.3353 -1.2311 -1.2311 -0.0055 -0.0055 0.4755 0.4755 0.6451 0.6451 3.7680 3.7680 5.4776 5.4776 5.5526 5.5526 8.4710 8.4710 10.2806 10.2806 12.9419 12.9419 13.6469 13.6469 k = 0.2212-0.1277 0.1806 ( 1816 PWs) bands (ev): -6.7100 -6.7100 -1.3305 -1.3305 -1.2191 -1.2191 0.0023 0.0023 0.4753 0.4753 0.6527 0.6527 3.6734 3.6734 5.4097 5.4097 5.4832 5.4832 8.5585 8.5585 10.2179 10.2179 13.0438 13.0438 13.7469 13.7469 k = 0.2308-0.1332 0.1884 ( 1816 PWs) bands (ev): -6.6915 -6.6915 -1.3255 -1.3255 -1.2065 -1.2065 0.0102 0.0102 0.4757 0.4757 0.6607 0.6607 3.5790 3.5790 5.3419 5.3419 5.4140 5.4140 8.6423 8.6423 10.1572 10.1572 13.1487 13.1487 13.8494 13.8494 k = 0.2404-0.1388 0.1963 ( 1816 PWs) bands (ev): -6.6728 -6.6728 -1.3204 -1.3204 -1.1934 -1.1934 0.0181 0.0181 0.4768 0.4768 0.6691 0.6691 3.4849 3.4849 5.2744 5.2744 5.3452 5.3452 8.7220 8.7220 10.0988 10.0988 13.2563 13.2563 13.9541 13.9541 k = 0.2500-0.1443 0.2041 ( 1812 PWs) bands (ev): -6.6539 -6.6539 -1.3152 -1.3152 -1.1798 -1.1798 0.0259 0.0259 0.4785 0.4785 0.6778 0.6778 3.3913 3.3913 5.2073 5.2073 5.2769 5.2769 8.7973 8.7973 10.0431 10.0431 13.3662 13.3662 14.0608 14.0608 k = 0.2596-0.1499 0.2120 ( 1820 PWs) bands (ev): -6.6350 -6.6350 -1.3099 -1.3099 -1.1657 -1.1657 0.0337 0.0337 0.4810 0.4810 0.6870 0.6870 3.2981 3.2981 5.1409 5.1409 5.2093 5.2093 8.8679 8.8679 9.9901 9.9901 13.4782 13.4782 14.1687 14.1687 k = 0.2692-0.1554 0.2198 ( 1820 PWs) bands (ev): -6.6161 -6.6161 -1.3045 -1.3045 -1.1511 -1.1511 0.0413 0.0413 0.4843 0.4843 0.6967 0.6967 3.2054 3.2054 5.0754 5.0754 5.1426 5.1426 8.9333 8.9333 9.9401 9.9401 13.5919 13.5919 14.2740 14.2740 k = 0.2788-0.1610 0.2277 ( 1820 PWs) bands (ev): -6.5972 -6.5972 -1.2991 -1.2991 -1.1360 -1.1360 0.0487 0.0487 0.4884 0.4884 0.7068 0.7068 3.1133 3.1133 5.0111 5.0111 5.0769 5.0769 8.9935 8.9935 9.8931 9.8931 13.7071 13.7071 14.3236 14.3236 k = 0.2885-0.1665 0.2355 ( 1812 PWs) bands (ev): -6.5786 -6.5786 -1.2937 -1.2937 -1.1204 -1.1204 0.0558 0.0558 0.4933 0.4933 0.7174 0.7174 3.0218 3.0218 4.9480 4.9480 5.0125 5.0125 9.0481 9.0481 9.8492 9.8492 13.8233 13.8233 14.3113 14.3113 k = 0.2981-0.1721 0.2434 ( 1808 PWs) bands (ev): -6.5601 -6.5601 -1.2883 -1.2883 -1.1044 -1.1044 0.0627 0.0627 0.4991 0.4991 0.7285 0.7285 2.9312 2.9312 4.8864 4.8864 4.9494 4.9494 9.0970 9.0970 9.8086 9.8086 13.9402 13.9402 14.3025 14.3025 k = 0.3077-0.1776 0.2512 ( 1808 PWs) bands (ev): -6.5419 -6.5419 -1.2830 -1.2830 -1.0880 -1.0880 0.0692 0.0692 0.5057 0.5057 0.7401 0.7401 2.8414 2.8414 4.8264 4.8264 4.8878 4.8878 9.1401 9.1401 9.7713 9.7713 14.0565 14.0565 14.3030 14.3030 k = 0.3173-0.1832 0.2591 ( 1796 PWs) bands (ev): -6.5240 -6.5240 -1.2778 -1.2778 -1.0712 -1.0712 0.0754 0.0754 0.5132 0.5132 0.7523 0.7523 2.7526 2.7526 4.7683 4.7683 4.8280 4.8280 9.1775 9.1775 9.7372 9.7372 14.1695 14.1695 14.3159 14.3159 k = 0.3269-0.1887 0.2669 ( 1804 PWs) bands (ev): -6.5066 -6.5066 -1.2727 -1.2727 -1.0542 -1.0542 0.0811 0.0811 0.5215 0.5215 0.7652 0.7652 2.6649 2.6649 4.7120 4.7120 4.7699 4.7699 9.2091 9.2091 9.7064 9.7064 14.2646 14.2646 14.3551 14.3551 k = 0.3365-0.1943 0.2748 ( 1804 PWs) bands (ev): -6.4897 -6.4897 -1.2677 -1.2677 -1.0370 -1.0370 0.0865 0.0865 0.5305 0.5305 0.7787 0.7787 2.5785 2.5785 4.6579 4.6579 4.7138 4.7138 9.2354 9.2354 9.6789 9.6789 14.3174 14.3174 14.4442 14.4442 k = 0.3462-0.1999 0.2826 ( 1808 PWs) bands (ev): -6.4734 -6.4734 -1.2629 -1.2629 -1.0196 -1.0196 0.0915 0.0915 0.5402 0.5402 0.7930 0.7930 2.4935 2.4935 4.6060 4.6060 4.6598 4.6598 9.2564 9.2564 9.6543 9.6543 14.3542 14.3542 14.5561 14.5561 k = 0.3558-0.2054 0.2905 ( 1804 PWs) bands (ev): -6.4577 -6.4577 -1.2583 -1.2583 -1.0022 -1.0022 0.0962 0.0962 0.5504 0.5504 0.8080 0.8080 2.4099 2.4099 4.5566 4.5566 4.6081 4.6081 9.2728 9.2728 9.6327 9.6327 14.3924 14.3924 14.6723 14.6723 k = 0.3654-0.2110 0.2983 ( 1796 PWs) bands (ev): -6.4426 -6.4426 -1.2539 -1.2539 -0.9849 -0.9849 0.1004 0.1004 0.5610 0.5610 0.8239 0.8239 2.3281 2.3281 4.5096 4.5096 4.5589 4.5589 9.2851 9.2851 9.6136 9.6136 14.4346 14.4346 14.7890 14.7890 k = 0.3750-0.2165 0.3062 ( 1780 PWs) bands (ev): -6.4284 -6.4284 -1.2497 -1.2497 -0.9678 -0.9678 0.1042 0.1042 0.5719 0.5719 0.8407 0.8407 2.2482 2.2482 4.4653 4.4653 4.5122 4.5122 9.2939 9.2939 9.5968 9.5968 14.4808 14.4808 14.9046 14.9046 k = 0.3846-0.2221 0.3140 ( 1780 PWs) bands (ev): -6.4149 -6.4149 -1.2458 -1.2458 -0.9511 -0.9511 0.1077 0.1077 0.5829 0.5829 0.8586 0.8586 2.1704 2.1704 4.4238 4.4238 4.4683 4.4683 9.2998 9.2998 9.5818 9.5818 14.5302 14.5302 15.0184 15.0184 k = 0.3942-0.2276 0.3219 ( 1780 PWs) bands (ev): -6.4023 -6.4023 -1.2421 -1.2421 -0.9349 -0.9349 0.1109 0.1109 0.5938 0.5938 0.8775 0.8775 2.0949 2.0949 4.3852 4.3852 4.4272 4.4272 9.3035 9.3035 9.5684 9.5684 14.5821 14.5821 15.1296 15.1296 k = 0.4038-0.2332 0.3297 ( 1780 PWs) bands (ev): -6.3906 -6.3906 -1.2388 -1.2388 -0.9193 -0.9193 0.1137 0.1137 0.6045 0.6045 0.8975 0.8975 2.0220 2.0220 4.3496 4.3496 4.3890 4.3890 9.3057 9.3057 9.5562 9.5562 14.6353 14.6353 15.2372 15.2372 k = 0.4135-0.2387 0.3376 ( 1772 PWs) bands (ev): -6.3799 -6.3799 -1.2357 -1.2357 -0.9045 -0.9045 0.1162 0.1162 0.6148 0.6148 0.9186 0.9186 1.9520 1.9520 4.3172 4.3172 4.3541 4.3541 9.3069 9.3069 9.5450 9.5450 14.6888 14.6888 15.3403 15.3403 k = 0.4231-0.2443 0.3454 ( 1780 PWs) bands (ev): -6.3702 -6.3702 -1.2329 -1.2329 -0.8908 -0.8908 0.1184 0.1184 0.6244 0.6244 0.9407 0.9407 1.8852 1.8852 4.2879 4.2879 4.3223 4.3223 9.3074 9.3074 9.5347 9.5347 14.7412 14.7412 15.4378 15.4378 k = 0.4327-0.2498 0.3533 ( 1780 PWs) bands (ev): -6.3615 -6.3615 -1.2304 -1.2304 -0.8781 -0.8781 0.1204 0.1204 0.6334 0.6334 0.9637 0.9637 1.8221 1.8221 4.2619 4.2619 4.2939 4.2939 9.3076 9.3076 9.5252 9.5252 14.7915 14.7915 15.5287 15.5287 k = 0.4423-0.2554 0.3611 ( 1780 PWs) bands (ev): -6.3539 -6.3539 -1.2282 -1.2282 -0.8668 -0.8668 0.1220 0.1220 0.6414 0.6414 0.9871 0.9871 1.7633 1.7633 4.2393 4.2393 4.2690 4.2690 9.3077 9.3077 9.5165 9.5165 14.8383 14.8383 15.6117 15.6117 k = 0.4519-0.2609 0.3690 ( 1780 PWs) bands (ev): -6.3474 -6.3474 -1.2264 -1.2264 -0.8569 -0.8569 0.1234 0.1234 0.6484 0.6484 1.0106 1.0106 1.7095 1.7095 4.2201 4.2201 4.2477 4.2477 9.3078 9.3078 9.5088 9.5088 14.8805 14.8805 15.6852 15.6852 k = 0.4615-0.2665 0.3768 ( 1776 PWs) bands (ev): -6.3421 -6.3421 -1.2249 -1.2249 -0.8486 -0.8486 0.1246 0.1246 0.6542 0.6542 1.0331 1.0331 1.6619 1.6619 4.2044 4.2044 4.2301 4.2301 9.3080 9.3080 9.5022 9.5022 14.9170 14.9170 15.7480 15.7480 k = 0.4712-0.2720 0.3847 ( 1776 PWs) bands (ev): -6.3379 -6.3379 -1.2237 -1.2237 -0.8420 -0.8420 0.1254 0.1254 0.6589 0.6589 1.0536 1.0536 1.6217 1.6217 4.1922 4.1922 4.2163 4.2163 9.3082 9.3082 9.4968 9.4968 14.9465 14.9465 15.7986 15.7986 k = 0.4808-0.2776 0.3925 ( 1772 PWs) bands (ev): -6.3349 -6.3349 -1.2229 -1.2229 -0.8372 -0.8372 0.1261 0.1261 0.6623 0.6623 1.0703 1.0703 1.5909 1.5909 4.1834 4.1834 4.2064 4.2064 9.3084 9.3084 9.4928 9.4928 14.9683 14.9683 15.8358 15.8358 k = 0.4904-0.2831 0.4004 ( 1772 PWs) bands (ev): -6.3331 -6.3331 -1.2224 -1.2224 -0.8343 -0.8343 0.1264 0.1264 0.6643 0.6643 1.0815 1.0815 1.5712 1.5712 4.1782 4.1782 4.2004 4.2004 9.3086 9.3086 9.4904 9.4904 14.9817 14.9817 15.8586 15.8586 k = 0.5000-0.2887 0.4082 ( 1772 PWs) bands (ev): -6.3325 -6.3325 -1.2222 -1.2222 -0.8334 -0.8334 0.1266 0.1266 0.6650 0.6650 1.0854 1.0854 1.5644 1.5644 4.1764 4.1764 4.1984 4.1984 9.3086 9.3086 9.4895 9.4895 14.9862 14.9862 15.8662 15.8662 k = 0.5000-0.2887 0.4082 ( 1772 PWs) bands (ev): -6.3325 -6.3325 -1.2222 -1.2222 -0.8334 -0.8334 0.1266 0.1266 0.6650 0.6650 1.0854 1.0854 1.5644 1.5644 4.1764 4.1764 4.1984 4.1984 9.3086 9.3086 9.4895 9.4895 14.9862 14.9862 15.8662 15.8662 k = 0.5000-0.2776 0.4161 ( 1772 PWs) bands (ev): -6.3331 -6.3320 -1.2265 -1.2174 -0.8470 -0.8201 0.1209 0.1336 0.6509 0.6788 1.0831 1.0881 1.5625 1.5647 4.1658 4.1802 4.1983 4.2012 9.3072 9.3152 9.4852 9.5030 14.9816 14.9830 15.8322 15.8877 k = 0.5000-0.2665 0.4240 ( 1772 PWs) bands (ev): -6.3336 -6.3315 -1.2303 -1.2121 -0.8608 -0.8072 0.1166 0.1420 0.6368 0.6924 1.0811 1.0914 1.5591 1.5633 4.1508 4.1770 4.2010 4.2045 9.3110 9.3271 9.4902 9.5256 14.9691 14.9722 15.7836 15.8977 k = 0.5000-0.2554 0.4318 ( 1778 PWs) bands (ev): -6.3342 -6.3310 -1.2335 -1.2063 -0.8748 -0.7947 0.1137 0.1517 0.6228 0.7055 1.0792 1.0953 1.5544 1.5601 4.1324 4.1706 4.2028 4.2074 9.3200 9.3441 9.5044 9.5570 14.9489 14.9542 15.7178 15.8951 k = 0.5000-0.2443 0.4397 ( 1780 PWs) bands (ev): -6.3347 -6.3305 -1.2362 -1.2002 -0.8890 -0.7826 0.1123 0.1627 0.6089 0.7181 1.0774 1.0999 1.5483 1.5552 4.1110 4.1628 4.2022 4.2096 9.3339 9.3662 9.5279 9.5971 14.9213 14.9293 15.6332 15.8763 k = 0.5000-0.2332 0.4475 ( 1790 PWs) bands (ev): -6.3352 -6.3300 -1.2383 -1.1936 -0.9033 -0.7711 0.1122 0.1749 0.5953 0.7300 1.0754 1.1054 1.5412 1.5486 4.0870 4.1538 4.1989 4.2110 9.3526 9.3931 9.5603 9.6455 14.8866 14.8980 15.5295 15.8356 k = 0.5000-0.2221 0.4554 ( 1794 PWs) bands (ev): -6.3358 -6.3295 -1.2398 -1.1868 -0.9175 -0.7601 0.1135 0.1882 0.5821 0.7411 1.0731 1.1117 1.5333 1.5402 4.0608 4.1440 4.1931 4.2118 9.3759 9.4248 9.6017 9.7020 14.8452 14.8606 15.4086 15.7672 k = 0.5000-0.2110 0.4632 ( 1794 PWs) bands (ev): -6.3363 -6.3291 -1.2408 -1.1796 -0.9318 -0.7497 0.1161 0.2027 0.5694 0.7513 1.0703 1.1189 1.5247 1.5303 4.0326 4.1332 4.1850 4.2118 9.4035 9.4608 9.6517 9.7662 14.7978 14.8172 15.2737 15.6701 k = 0.5000-0.1999 0.4711 ( 1794 PWs) bands (ev): -6.3368 -6.3287 -1.2412 -1.1723 -0.9460 -0.7399 0.1199 0.2182 0.5572 0.7605 1.0669 1.1270 1.5157 1.5187 4.0029 4.1216 4.1750 4.2112 9.4351 9.5009 9.7102 9.8377 14.7449 14.7670 15.1289 15.5486 k = 0.5000-0.1887 0.4789 ( 1794 PWs) bands (ev): -6.3374 -6.3283 -1.2410 -1.1648 -0.9601 -0.7306 0.1249 0.2346 0.5457 0.7686 1.0627 1.1359 1.5058 1.5066 3.9720 4.1091 4.1637 4.2101 9.4701 9.5447 9.7768 9.9162 14.6868 14.7075 14.9804 15.4093 k = 0.5000-0.1776 0.4868 ( 1794 PWs) bands (ev): -6.3379 -6.3279 -1.2403 -1.1572 -0.9740 -0.7221 0.1308 0.2519 0.5350 0.7757 1.0575 1.1457 1.4915 1.4976 3.9403 4.0955 4.1514 4.2085 9.5082 9.5917 9.8513 10.0013 14.6239 14.6305 14.8392 15.2584 k = 0.5000-0.1665 0.4946 ( 1796 PWs) bands (ev): -6.3383 -6.3275 -1.2390 -1.1495 -0.9878 -0.7141 0.1377 0.2699 0.5252 0.7816 1.0512 1.1561 1.4760 1.4889 3.9081 4.0807 4.1389 4.2064 9.5489 9.6414 9.9334 10.0925 14.5199 14.5562 14.7240 15.1008 k = 0.5000-0.1554 0.5025 ( 1796 PWs) bands (ev): -6.3388 -6.3271 -1.2371 -1.1419 -1.0014 -0.7068 0.1453 0.2886 0.5164 0.7864 1.0438 1.1671 1.4596 1.4808 3.8758 4.0647 4.1265 4.2041 9.5916 9.6933 10.0228 10.1895 14.3733 14.4832 14.6396 14.9408 k = 0.5000-0.1443 0.5103 ( 1796 PWs) bands (ev): -6.3392 -6.3268 -1.2347 -1.1344 -1.0147 -0.7000 0.1534 0.3079 0.5086 0.7901 1.0351 1.1785 1.4425 1.4734 3.8439 4.0476 4.1147 4.2015 9.6357 9.7467 10.1191 10.2917 14.2069 14.4033 14.5715 14.7832 k = 0.5000-0.1332 0.5182 ( 1794 PWs) bands (ev): -6.3397 -6.3265 -1.2318 -1.1271 -1.0278 -0.6938 0.1618 0.3276 0.5021 0.7927 1.0251 1.1901 1.4248 1.4669 3.8126 4.0297 4.1037 4.1987 9.6806 9.8010 10.2221 10.3988 14.0319 14.3131 14.5103 14.6337 k = 0.5000-0.1221 0.5260 ( 1798 PWs) bands (ev): -6.3401 -6.3262 -1.2283 -1.1201 -1.0405 -0.6882 0.1702 0.3476 0.4969 0.7943 1.0141 1.2018 1.4069 1.4613 3.7823 4.0113 4.0935 4.1959 9.7256 9.8554 10.3312 10.5101 13.8529 14.2071 14.4527 14.5001 k = 0.5000-0.1110 0.5339 ( 1798 PWs) bands (ev): -6.3404 -6.3260 -1.2244 -1.1133 -1.0530 -0.6832 0.1785 0.3676 0.4930 0.7948 1.0020 1.2133 1.3891 1.4566 3.7534 3.9929 4.0843 4.1930 9.7701 9.9093 10.4464 10.6250 13.6723 14.0815 14.3881 14.3980 k = 0.5000-0.0999 0.5417 ( 1806 PWs) bands (ev): -6.3408 -6.3257 -1.2199 -1.1070 -1.0652 -0.6787 0.1865 0.3874 0.4905 0.7944 0.9893 1.2244 1.3715 1.4529 3.7261 3.9748 4.0759 4.1902 9.8133 9.9618 10.5671 10.7428 13.4913 13.9397 14.2964 14.3462 k = 0.5000-0.0888 0.5496 ( 1802 PWs) bands (ev): -6.3411 -6.3255 -1.2150 -1.1011 -1.0770 -0.6747 0.1939 0.4069 0.4894 0.7932 0.9760 1.2350 1.3546 1.4501 3.7008 3.9575 4.0685 4.1876 9.8546 10.0121 10.6930 10.8627 13.3108 13.7891 14.2198 14.2977 k = 0.5000-0.0777 0.5574 ( 1798 PWs) bands (ev): -6.3414 -6.3253 -1.2096 -1.0958 -1.0885 -0.6712 0.2005 0.4257 0.4895 0.7911 0.9627 1.2448 1.3387 1.4480 3.6778 3.9413 4.0619 4.1851 9.8932 10.0592 10.8236 10.9833 13.1316 13.6362 14.1541 14.2529 k = 0.5000-0.0666 0.5653 ( 1800 PWs) bands (ev): -6.3416 -6.3252 -1.2038 -1.0996 -1.0911 -0.6682 0.2063 0.4435 0.4907 0.7885 0.9497 1.2537 1.3241 1.4466 3.6572 3.9266 4.0561 4.1828 9.9284 10.1024 10.9586 11.1031 12.9544 13.4856 14.0973 14.2125 k = 0.5000-0.0555 0.5731 ( 1800 PWs) bands (ev): -6.3418 -6.3250 -1.1975 -1.1103 -1.0870 -0.6656 0.2111 0.4598 0.4928 0.7854 0.9375 1.2615 1.3112 1.4456 3.6395 3.9136 4.0513 4.1808 9.9595 10.1408 11.0971 11.2199 12.7800 13.3414 14.0486 14.1771 k = 0.5000-0.0444 0.5810 ( 1796 PWs) bands (ev): -6.3420 -6.3249 -1.1908 -1.1206 -1.0835 -0.6635 0.2150 0.4742 0.4953 0.7822 0.9266 1.2679 1.3003 1.4451 3.6246 3.9026 4.0473 4.1792 9.9859 10.1735 11.2381 11.3303 12.6095 13.2078 14.0081 14.1472 k = 0.5000-0.0333 0.5888 ( 1796 PWs) bands (ev): -6.3421 -6.3248 -1.1838 -1.1305 -1.0808 -0.6619 0.2180 0.4861 0.4978 0.7791 0.9175 1.2728 1.2918 1.4448 3.6129 3.8939 4.0442 4.1779 10.0071 10.1998 11.3798 11.4294 12.4449 13.0903 13.9761 14.1233 k = 0.5000-0.0222 0.5967 ( 1796 PWs) bands (ev): -6.3422 -6.3248 -1.1765 -1.1398 -1.0789 -0.6608 0.2201 0.4952 0.5000 0.7765 0.9106 1.2755 1.2864 1.4446 3.6044 3.8875 4.0420 4.1769 10.0226 10.2191 11.5104 11.5173 12.2909 12.9959 13.9528 14.1059 k = 0.5000-0.0111 0.6045 ( 1800 PWs) bands (ev): -6.3423 -6.3247 -1.1693 -1.1482 -1.0777 -0.6601 0.2213 0.5008 0.5014 0.7748 0.9063 1.2757 1.2845 1.4445 3.5993 3.8836 4.0406 4.1763 10.0320 10.2308 11.5646 11.6367 12.1616 12.9336 13.9387 14.0953 k = 0.5000 0.0000 0.6124 ( 1800 PWs) bands (ev): -6.3423 -6.3247 -1.1650 -1.1529 -1.0773 -0.6598 0.2217 0.5020 0.5027 0.7742 0.9048 1.2753 1.2843 1.4445 3.5976 3.8823 4.0402 4.1761 10.0352 10.2348 11.5838 11.6928 12.1022 12.9117 13.9340 14.0918 k = 0.5000 0.0000 0.6124 ( 1800 PWs) bands (ev): -6.3423 -6.3247 -1.1650 -1.1529 -1.0773 -0.6598 0.2217 0.5020 0.5027 0.7742 0.9048 1.2753 1.2843 1.4445 3.5976 3.8823 4.0402 4.1761 10.0352 10.2348 11.5838 11.6928 12.1022 12.9117 13.9340 14.0918 k = 0.4934 0.0114 0.6124 ( 1800 PWs) bands (ev): -6.3424 -6.3249 -1.1675 -1.1506 -1.0773 -0.6601 0.2215 0.4904 0.5129 0.7744 0.9057 1.2751 1.2821 1.4469 3.5976 3.8806 4.0429 4.1804 10.0323 10.2310 11.5747 11.6654 12.1319 12.9204 13.9388 14.0987 k = 0.4868 0.0228 0.6124 ( 1800 PWs) bands (ev): -6.3428 -6.3252 -1.1727 -1.1460 -1.0772 -0.6606 0.2209 0.4765 0.5231 0.7751 0.9083 1.2746 1.2764 1.4529 3.5971 3.8755 4.0514 4.1933 10.0234 10.2194 11.5467 11.6018 12.2058 12.9474 13.9529 14.1175 k = 0.4803 0.0342 0.6124 ( 1796 PWs) bands (ev): -6.3433 -6.3259 -1.1787 -1.1410 -1.0771 -0.6615 0.2200 0.4612 0.5328 0.7762 0.9126 1.2663 1.2757 1.4608 3.5956 3.8671 4.0659 4.2141 10.0082 10.1991 11.4950 11.5333 12.3025 12.9921 13.9756 14.1457 k = 0.4737 0.0456 0.6124 ( 1800 PWs) bands (ev): -6.3439 -6.3266 -1.1850 -1.1359 -1.0770 -0.6626 0.2187 0.4452 0.5421 0.7777 0.9182 1.2553 1.2758 1.4692 3.5928 3.8561 4.0866 4.2417 9.9863 10.1698 11.4208 11.4756 12.4110 13.0529 14.0059 14.1811 k = 0.4671 0.0570 0.6124 ( 1798 PWs) bands (ev): -6.3447 -6.3276 -1.1914 -1.1310 -1.0769 -0.6639 0.2171 0.4288 0.5509 0.7795 0.9251 1.2434 1.2757 1.4774 3.5887 3.8433 4.1133 4.2744 9.9576 10.1314 11.3444 11.4188 12.5267 13.1273 14.0426 14.2220 k = 0.4605 0.0684 0.6124 ( 1804 PWs) bands (ev): -6.3456 -6.3286 -1.1977 -1.1263 -1.0767 -0.6653 0.2150 0.4127 0.5592 0.7815 0.9330 1.2312 1.2752 1.4847 3.5834 3.8295 4.1453 4.3107 9.9223 10.0844 11.2741 11.3614 12.6474 13.2128 14.0846 14.2669 k = 0.4539 0.0798 0.6124 ( 1803 PWs) bands (ev): -6.3466 -6.3298 -1.2039 -1.1219 -1.0765 -0.6668 0.2127 0.3971 0.5671 0.7836 0.9418 1.2188 1.2743 1.4911 3.5772 3.8153 4.1819 4.3496 9.8808 10.0299 11.2126 11.3052 12.7719 13.3072 14.1306 14.3145 k = 0.4474 0.0912 0.6124 ( 1805 PWs) bands (ev): -6.3475 -6.3309 -1.2099 -1.1178 -1.0762 -0.6683 0.2099 0.3824 0.5744 0.7858 0.9515 1.2066 1.2730 1.4962 3.5704 3.8013 4.2221 4.3896 9.8337 9.9695 11.1601 11.2521 12.8995 13.4087 14.1795 14.3638 k = 0.4408 0.1026 0.6124 ( 1805 PWs) bands (ev): -6.3485 -6.3321 -1.2155 -1.1141 -1.0759 -0.6697 0.2069 0.3688 0.5812 0.7879 0.9618 1.1946 1.2713 1.5003 3.5633 3.7877 4.2647 4.4298 9.7823 9.9054 11.1164 11.2034 13.0296 13.5156 14.2302 14.4136 k = 0.4342 0.1140 0.6124 ( 1805 PWs) bands (ev): -6.3495 -6.3333 -1.2208 -1.1108 -1.0755 -0.6711 0.2036 0.3565 0.5875 0.7899 0.9726 1.1828 1.2692 1.5034 3.5563 3.7749 4.3086 4.4691 9.7278 9.8398 11.0807 11.1599 13.1619 13.6263 14.2816 14.4629 k = 0.4276 0.1253 0.6124 ( 1803 PWs) bands (ev): -6.3504 -6.3344 -1.2257 -1.1079 -1.0750 -0.6724 0.2002 0.3456 0.5932 0.7918 0.9840 1.1713 1.2669 1.5055 3.5494 3.7631 4.3528 4.5066 9.6722 9.7749 11.0517 11.1218 13.2957 13.7393 14.3329 14.5109 k = 0.4211 0.1367 0.6124 ( 1797 PWs) bands (ev): -6.3513 -6.3354 -1.2301 -1.1054 -1.0745 -0.6735 0.1966 0.3362 0.5983 0.7936 0.9956 1.1599 1.2644 1.5069 3.5430 3.7524 4.3961 4.5413 9.6173 9.7128 11.0287 11.0890 13.4305 13.8526 14.3833 14.5564 k = 0.4145 0.1481 0.6124 ( 1801 PWs) bands (ev): -6.3520 -6.3364 -1.2340 -1.1034 -1.0740 -0.6746 0.1931 0.3282 0.6028 0.7951 1.0076 1.1487 1.2618 1.5077 3.5372 3.7430 4.4373 4.5725 9.5652 9.6551 11.0105 11.0613 13.5655 13.9641 14.4323 14.5986 k = 0.4079 0.1595 0.6124 ( 1801 PWs) bands (ev): -6.3527 -6.3372 -1.2374 -1.1017 -1.0734 -0.6755 0.1899 0.3216 0.6067 0.7964 1.0197 1.1375 1.2594 1.5081 3.5321 3.7349 4.4753 4.5995 9.5177 9.6033 10.9967 11.0382 13.6998 14.0705 14.4793 14.6365 k = 0.4013 0.1709 0.6124 ( 1803 PWs) bands (ev): -6.3533 -6.3380 -1.2401 -1.1004 -1.0728 -0.6763 0.1869 0.3164 0.6098 0.7975 1.0318 1.1264 1.2572 1.5082 3.5278 3.7282 4.5089 4.6216 9.4766 9.5590 10.9865 11.0194 13.8316 14.1676 14.5237 14.6680 k = 0.3947 0.1823 0.6124 ( 1803 PWs) bands (ev): -6.3538 -6.3385 -1.2423 -1.0995 -1.0723 -0.6768 0.1845 0.3124 0.6123 0.7984 1.0440 1.1152 1.2553 1.5081 3.5244 3.7229 4.5369 4.6387 9.4433 9.5231 10.9796 11.0046 13.9578 14.2505 14.5630 14.6887 k = 0.3882 0.1937 0.6124 ( 1802 PWs) bands (ev): -6.3541 -6.3390 -1.2439 -1.0988 -1.0719 -0.6773 0.1827 0.3096 0.6142 0.7990 1.0560 1.1039 1.2539 1.5080 3.5219 3.7191 4.5582 4.6505 9.4187 9.4967 10.9755 10.9935 14.0716 14.3152 14.5897 14.6901 k = 0.3816 0.2051 0.6124 ( 1802 PWs) bands (ev): -6.3543 -6.3392 -1.2449 -1.0985 -1.0717 -0.6775 0.1815 0.3079 0.6152 0.7994 1.0676 1.0928 1.2531 1.5079 3.5204 3.7168 4.5717 4.6573 9.4037 9.4805 10.9739 10.9862 14.1582 14.3609 14.5895 14.6786 k = 0.3750 0.2165 0.6124 ( 1790 PWs) bands (ev): -6.3544 -6.3393 -1.2452 -1.0983 -1.0716 -0.6776 0.1811 0.3074 0.6156 0.7995 1.0759 1.0847 1.2528 1.5078 3.5199 3.7161 4.5763 4.6596 9.3986 9.4751 10.9737 10.9835 14.1923 14.3807 14.5769 14.6752 k = 0.3750 0.2165 0.6124 ( 1790 PWs) bands (ev): -6.3544 -6.3393 -1.2452 -1.0983 -1.0716 -0.6776 0.1811 0.3074 0.6156 0.7995 1.0759 1.0847 1.2528 1.5078 3.5199 3.7161 4.5763 4.6596 9.3986 9.4751 10.9737 10.9835 14.1923 14.3807 14.5769 14.6752 k = 0.3682 0.2126 0.6012 ( 1802 PWs) bands (ev): -6.3576 -6.3422 -1.2449 -1.1082 -1.0671 -0.6769 0.1897 0.3023 0.6370 0.7994 1.0610 1.0682 1.2329 1.5275 3.5051 3.6953 4.6179 4.7048 9.3981 9.4764 11.0631 11.0937 14.0905 14.3411 14.5366 14.5887 k = 0.3614 0.2086 0.5901 ( 1802 PWs) bands (ev): -6.3613 -6.3456 -1.2445 -1.1197 -1.0614 -0.6773 0.1982 0.2962 0.6578 0.7986 1.0351 1.0512 1.2248 1.5504 3.4958 3.6791 4.6611 4.7513 9.3958 9.4757 11.1458 11.1974 13.9800 14.3058 14.4642 14.5103 k = 0.3545 0.2047 0.5790 ( 1800 PWs) bands (ev): -6.3654 -6.3495 -1.2442 -1.1314 -1.0560 -0.6789 0.2067 0.2894 0.6770 0.7969 1.0076 1.0243 1.2302 1.5759 3.4919 3.6679 4.7056 4.7991 9.3914 9.4729 11.2216 11.2938 13.8654 14.2668 14.3776 14.4228 k = 0.3477 0.2008 0.5678 ( 1800 PWs) bands (ev): -6.3700 -6.3539 -1.2440 -1.1431 -1.0512 -0.6819 0.2151 0.2821 0.6938 0.7939 0.9795 0.9901 1.2474 1.6040 3.4934 3.6619 4.7514 4.8481 9.3848 9.4675 11.2906 11.3825 13.7487 14.2199 14.2885 14.3220 k = 0.3409 0.1968 0.5567 ( 1798 PWs) bands (ev): -6.3751 -6.3589 -1.2438 -1.1546 -1.0472 -0.6862 0.2231 0.2746 0.7076 0.7892 0.9515 0.9520 1.2742 1.6343 3.5003 3.6613 4.7982 4.8980 9.3758 9.4594 11.3531 11.4632 13.6311 14.1647 14.1954 14.2163 k = 0.3341 0.1929 0.5456 ( 1798 PWs) bands (ev): -6.3807 -6.3645 -1.2437 -1.1659 -1.0441 -0.6919 0.2307 0.2669 0.7181 0.7817 0.9109 0.9263 1.3089 1.6668 3.5124 3.6661 4.8461 4.9488 9.3640 9.4484 11.4097 11.5363 13.5132 14.0857 14.1026 14.1231 k = 0.3273 0.1890 0.5344 ( 1798 PWs) bands (ev): -6.3869 -6.3707 -1.2438 -1.1770 -1.0421 -0.6990 0.2378 0.2592 0.7252 0.7704 0.8697 0.9040 1.3506 1.7015 3.5298 3.6764 4.8948 5.0004 9.3493 9.4341 11.4611 11.6023 13.3955 13.9664 14.0357 14.0383 k = 0.3205 0.1850 0.5233 ( 1792 PWs) bands (ev): -6.3936 -6.3775 -1.2439 -1.1878 -1.0412 -0.7077 0.2442 0.2514 0.7287 0.7545 0.8291 0.8862 1.3983 1.7384 3.5521 3.6922 4.9444 5.0526 9.3316 9.4165 11.5083 11.6620 13.2787 13.8445 13.9567 13.9661 k = 0.3136 0.1811 0.5122 ( 1792 PWs) bands (ev): -6.4010 -6.3850 -1.2441 -1.1983 -1.0414 -0.7179 0.2437 0.2498 0.7280 0.7341 0.7908 0.8731 1.4515 1.7775 3.5794 3.7136 4.9945 5.1054 9.3108 9.3954 11.5521 11.7164 13.1629 13.7218 13.8778 13.8952 k = 0.3068 0.1771 0.5010 ( 1792 PWs) bands (ev): -6.4089 -6.3932 -1.2445 -1.2086 -1.0428 -0.7296 0.2359 0.2544 0.7104 0.7193 0.7595 0.8640 1.5095 1.8190 3.6115 3.7403 5.0452 5.1586 9.2867 9.3706 11.5933 11.7664 13.0488 13.5994 13.8013 13.8239 k = 0.3000 0.1732 0.4899 ( 1806 PWs) bands (ev): -6.4175 -6.4020 -1.2450 -1.2186 -1.0454 -0.7428 0.2279 0.2578 0.6849 0.6958 0.7427 0.8575 1.5718 1.8629 3.6481 3.7723 5.0963 5.2121 9.2594 9.3422 11.6328 11.8127 12.9369 13.4777 13.7272 13.7531 k = 0.2932 0.1693 0.4788 ( 1806 PWs) bands (ev): -6.4267 -6.4116 -1.2456 -1.2283 -1.0492 -0.7575 0.2199 0.2599 0.6590 0.6644 0.7342 0.8526 1.6381 1.9094 3.6892 3.8095 5.1477 5.2657 9.2289 9.3102 11.6712 11.8561 12.8277 13.3573 13.6557 13.6833 k = 0.2864 0.1653 0.4676 ( 1804 PWs) bands (ev): -6.4366 -6.4218 -1.2464 -1.2378 -1.0540 -0.7736 0.2116 0.2605 0.6327 0.6336 0.7270 0.8486 1.7080 1.9587 3.7345 3.8517 5.1993 5.3195 9.1951 9.2745 11.7090 11.8967 12.7223 13.2386 13.5867 13.6147 k = 0.2795 0.1614 0.4565 ( 1808 PWs) bands (ev): -6.4471 -6.4327 -1.2474 -1.2470 -1.0600 -0.7910 0.2030 0.2593 0.6028 0.6096 0.7195 0.8449 1.7811 2.0107 3.7840 3.8986 5.2510 5.3731 9.1583 9.2354 11.7466 11.9340 12.6217 13.1218 13.5203 13.5475 k = 0.2727 0.1575 0.4454 ( 1812 PWs) bands (ev): -6.4582 -6.4443 -1.2559 -1.2484 -1.0670 -0.8097 0.1940 0.2563 0.5754 0.5875 0.7113 0.8412 1.8573 2.0656 3.8375 3.9502 5.3026 5.4266 9.1184 9.1928 11.7842 11.9667 12.5284 13.0074 13.4565 13.4820 k = 0.2659 0.1535 0.4342 ( 1810 PWs) bands (ev): -6.4700 -6.4566 -1.2645 -1.2497 -1.0750 -0.8295 0.1845 0.2513 0.5508 0.5677 0.7025 0.8373 1.9363 2.1236 3.8948 4.0062 5.3541 5.4798 9.0758 9.1469 11.8218 11.9913 12.4464 12.8954 13.3955 13.4182 k = 0.2591 0.1496 0.4231 ( 1814 PWs) bands (ev): -6.4824 -6.4694 -1.2728 -1.2511 -1.0838 -0.8503 0.1746 0.2441 0.5290 0.5506 0.6933 0.8331 2.0179 2.1845 3.9557 4.0663 5.4052 5.5326 9.0304 9.0980 11.8595 12.0009 12.3827 12.7862 13.3373 13.3562 k = 0.2523 0.1456 0.4120 ( 1812 PWs) bands (ev): -6.4954 -6.4830 -1.2809 -1.2527 -1.0934 -0.8719 0.1641 0.2350 0.5102 0.5362 0.6835 0.8285 2.1019 2.2486 4.0201 4.1303 5.4561 5.5849 8.9825 9.0461 11.8968 11.9867 12.3465 12.6801 13.2820 13.2960 k = 0.2455 0.1417 0.4008 ( 1812 PWs) bands (ev): -6.5089 -6.4971 -1.2887 -1.2544 -1.1037 -0.8941 0.1532 0.2241 0.4941 0.5244 0.6735 0.8233 2.1883 2.3157 4.0878 4.1979 5.5064 5.6365 8.9322 8.9915 11.9335 11.9459 12.3407 12.5773 13.2299 13.2378 k = 0.2386 0.1378 0.3897 ( 1809 PWs) bands (ev): -6.5230 -6.5118 -1.2962 -1.2563 -1.1145 -0.9168 0.1419 0.2115 0.4808 0.5151 0.6633 0.8177 2.2769 2.3859 4.1586 4.2690 5.5562 5.6874 8.8797 8.9344 11.8862 11.9687 12.3576 12.4783 13.1812 13.1816 k = 0.2318 0.1338 0.3786 ( 1809 PWs) bands (ev): -6.5376 -6.5270 -1.3034 -1.2584 -1.1259 -0.9399 0.1302 0.1977 0.4700 0.5080 0.6529 0.8115 2.3675 2.4591 4.2324 4.3433 5.6053 5.7375 8.8252 8.8749 11.8171 12.0015 12.3837 12.3873 13.1276 13.1360 k = 0.2250 0.1299 0.3674 ( 1809 PWs) bands (ev): -6.5527 -6.5427 -1.3104 -1.2606 -1.1376 -0.9631 0.1184 0.1829 0.4615 0.5028 0.6425 0.8048 2.4600 2.5353 4.3089 4.4205 5.6536 5.7867 8.7688 8.8132 11.7447 12.0297 12.2951 12.4233 13.0761 13.0949 k = 0.2182 0.1260 0.3563 ( 1825 PWs) bands (ev): -6.5682 -6.5588 -1.3171 -1.2630 -1.1495 -0.9863 0.1064 0.1675 0.4549 0.4992 0.6321 0.7976 2.5544 2.6144 4.3879 4.5003 5.7010 5.8348 8.7107 8.7495 11.6724 12.0479 12.2172 12.4614 13.0276 13.0580 k = 0.2114 0.1220 0.3452 ( 1821 PWs) bands (ev): -6.5842 -6.5753 -1.3235 -1.2655 -1.1617 -1.0094 0.0944 0.1517 0.4502 0.4969 0.6219 0.7900 2.6505 2.6963 4.4692 4.5825 5.7475 5.8818 8.6511 8.6839 11.6018 12.0398 12.1658 12.4988 12.9831 13.0259 k = 0.2045 0.1181 0.3340 ( 1817 PWs) bands (ev): -6.6004 -6.5922 -1.3296 -1.2682 -1.1739 -1.0322 0.0826 0.1359 0.4471 0.4958 0.6119 0.7820 2.7482 2.7810 4.5526 4.6668 5.7930 5.9276 8.5899 8.6167 11.5341 11.9906 12.1547 12.5326 12.9437 12.9987 k = 0.1977 0.1142 0.3229 ( 1813 PWs) bands (ev): -6.6170 -6.6093 -1.3354 -1.2711 -1.1861 -1.0546 0.0709 0.1202 0.4454 0.4955 0.6022 0.7737 2.8475 2.8684 4.6378 4.7528 5.8374 5.9721 8.5274 8.5479 11.4699 11.9235 12.1603 12.5595 12.9118 12.9768 k = 0.1909 0.1102 0.3118 ( 1823 PWs) bands (ev): -6.6337 -6.6267 -1.3410 -1.2741 -1.1981 -1.0766 0.0594 0.1047 0.4448 0.4959 0.5928 0.7650 2.9482 2.9583 4.7245 4.8404 5.8806 6.0153 8.4636 8.4778 11.4095 11.8540 12.1667 12.5756 12.8901 12.9598 k = 0.1841 0.1063 0.3006 ( 1823 PWs) bands (ev): -6.6507 -6.6442 -1.3462 -1.2772 -1.2101 -1.0979 0.0483 0.0896 0.4452 0.4969 0.5838 0.7561 3.0503 3.0506 4.8126 4.9291 5.9226 6.0571 8.3987 8.4064 11.3534 11.7863 12.1695 12.5780 12.8807 12.9475 k = 0.1773 0.1023 0.2895 ( 1825 PWs) bands (ev): -6.6678 -6.6619 -1.3512 -1.2805 -1.2218 -1.1186 0.0374 0.0749 0.4465 0.4983 0.5752 0.7470 3.1451 3.1536 4.9016 5.0188 5.9633 6.0973 8.3327 8.3338 11.3017 11.7217 12.1676 12.5666 12.8827 12.9391 k = 0.1705 0.0984 0.2784 ( 1817 PWs) bands (ev): -6.6849 -6.6795 -1.3558 -1.2839 -1.2332 -1.1386 0.0270 0.0607 0.4485 0.5002 0.5670 0.7377 3.2419 3.2580 4.9913 5.1089 6.0026 6.1361 8.2603 8.2656 11.2546 11.6608 12.1613 12.5444 12.8922 12.9333 k = 0.1636 0.0945 0.2672 ( 1817 PWs) bands (ev): -6.7020 -6.6972 -1.3602 -1.2874 -1.2443 -1.1577 0.0169 0.0471 0.4512 0.5023 0.5594 0.7283 3.3407 3.3635 5.0814 5.1993 6.0406 6.1733 8.1858 8.1976 11.2122 11.6036 12.1512 12.5156 12.9045 12.9288 k = 0.1568 0.0905 0.2561 ( 1819 PWs) bands (ev): -6.7191 -6.7147 -1.3642 -1.2910 -1.2551 -1.1761 0.0072 0.0341 0.4543 0.5046 0.5523 0.7189 3.4413 3.4699 5.1714 5.2895 6.0771 6.2089 8.1106 8.1286 11.1745 11.5503 12.1381 12.4831 12.9158 12.9242 k = 0.1500 0.0866 0.2449 ( 1819 PWs) bands (ev): -6.7360 -6.7321 -1.3679 -1.2947 -1.2654 -1.1936 -0.0021 0.0217 0.4579 0.5071 0.5457 0.7094 3.5437 3.5771 5.2612 5.3791 6.1122 6.2429 8.0346 8.0587 11.1415 11.5007 12.1232 12.4489 12.9181 12.9235 k = 0.1432 0.0827 0.2338 ( 1815 PWs) bands (ev): -6.7527 -6.7493 -1.3713 -1.2985 -1.2754 -1.2103 -0.0110 0.0099 0.4618 0.5098 0.5397 0.6999 3.6477 3.6850 5.3501 5.4679 6.1458 6.2752 7.9581 7.9880 11.1132 11.4547 12.1075 12.4146 12.9095 12.9260 k = 0.1364 0.0787 0.2227 ( 1819 PWs) bands (ev): -6.7691 -6.7662 -1.3744 -1.3023 -1.2849 -1.2261 -0.0195 -0.0013 0.4660 0.5125 0.5343 0.6904 3.7531 3.7934 5.4380 5.5553 6.1779 6.3059 7.8810 7.9164 11.0894 11.4121 12.0921 12.3809 12.8974 12.9223 k = 0.1295 0.0748 0.2115 ( 1811 PWs) bands (ev): -6.7853 -6.7827 -1.3772 -1.3063 -1.2940 -1.2410 -0.0275 -0.0118 0.4704 0.5152 0.5295 0.6810 3.8598 3.9023 5.5244 5.6410 6.2085 6.3350 7.8035 7.8440 11.0699 11.3726 12.0781 12.3486 12.8814 12.9121 k = 0.1227 0.0709 0.2004 ( 1807 PWs) bands (ev): -6.8010 -6.7987 -1.3796 -1.3102 -1.3026 -1.2550 -0.0351 -0.0217 0.4749 0.5180 0.5253 0.6717 3.9675 4.0115 5.6089 5.7247 6.2376 6.3624 7.7257 7.7707 11.0546 11.3359 12.0663 12.3183 12.8612 12.8953 k = 0.1159 0.0669 0.1893 ( 1821 PWs) bands (ev): -6.8162 -6.8143 -1.3818 -1.3143 -1.3108 -1.2682 -0.0424 -0.0310 0.4796 0.5207 0.5217 0.6626 4.0761 4.1208 5.6910 5.8058 6.2652 6.3882 7.6475 7.6966 11.0429 11.3015 12.0576 12.2906 12.8369 12.8723 k = 0.1091 0.0630 0.1781 ( 1821 PWs) bands (ev): -6.8310 -6.8294 -1.3836 -1.3184 -1.3183 -1.2805 -0.0492 -0.0397 0.4843 0.5186 0.5234 0.6535 4.1853 4.2300 5.7705 5.8839 6.2914 6.4124 7.5692 7.6218 11.0345 11.2693 12.0529 12.2661 12.8088 12.8438 k = 0.1023 0.0590 0.1670 ( 1819 PWs) bands (ev): -6.8452 -6.8438 -1.3851 -1.3256 -1.3223 -1.2919 -0.0556 -0.0477 0.4889 0.5162 0.5260 0.6446 4.2950 4.3390 5.8468 5.9587 6.3162 6.4351 7.4908 7.5462 11.0288 11.2387 12.0528 12.2454 12.7776 12.8108 k = 0.0955 0.0551 0.1559 ( 1823 PWs) bands (ev): -6.8587 -6.8576 -1.3863 -1.3324 -1.3264 -1.3025 -0.0615 -0.0551 0.4936 0.5143 0.5285 0.6359 4.4049 4.4475 5.9196 6.0296 6.3397 6.4563 7.4123 7.4698 11.0252 11.2095 12.0577 12.2290 12.7440 12.7743 k = 0.0886 0.0512 0.1447 ( 1823 PWs) bands (ev): -6.8716 -6.8707 -1.3872 -1.3386 -1.3304 -1.3123 -0.0671 -0.0619 0.4981 0.5131 0.5309 0.6274 4.5147 4.5553 5.9884 6.0963 6.3619 6.4760 7.3339 7.3928 11.0231 11.1815 12.0681 12.2175 12.7087 12.7355 k = 0.0818 0.0472 0.1336 ( 1823 PWs) bands (ev): -6.8837 -6.8830 -1.3879 -1.3444 -1.3344 -1.3213 -0.0722 -0.0682 0.5025 0.5124 0.5331 0.6191 4.6241 4.6621 6.0529 6.1581 6.3831 6.4943 7.2558 7.3152 11.0217 11.1546 12.0840 12.2114 12.6727 12.6955 k = 0.0750 0.0433 0.1225 ( 1827 PWs) bands (ev): -6.8950 -6.8945 -1.3882 -1.3497 -1.3383 -1.3295 -0.0770 -0.0738 0.5066 0.5124 0.5351 0.6110 4.7326 4.7676 6.1127 6.2143 6.4037 6.5114 7.1781 7.2372 11.0203 11.1288 12.1053 12.2111 12.6366 12.6554 k = 0.0682 0.0394 0.1113 ( 1825 PWs) bands (ev): -6.9056 -6.9051 -1.3882 -1.3545 -1.3422 -1.3369 -0.0813 -0.0789 0.5100 0.5136 0.5369 0.6032 4.8400 4.8715 6.1674 6.2643 6.4241 6.5272 7.1012 7.1590 11.0184 11.1041 12.1316 12.2168 12.6013 12.6162 k = 0.0614 0.0354 0.1002 ( 1825 PWs) bands (ev): -6.9152 -6.9149 -1.3880 -1.3588 -1.3461 -1.3436 -0.0852 -0.0835 0.5120 0.5163 0.5384 0.5956 4.9456 4.9732 6.2167 6.3070 6.4449 6.5418 7.0254 7.0810 11.0155 11.0807 12.1623 12.2284 12.5675 12.5788 k = 0.0545 0.0315 0.0891 ( 1825 PWs) bands (ev): -6.9239 -6.9237 -1.3874 -1.3626 -1.3504 -1.3490 -0.0887 -0.0875 0.5136 0.5198 0.5398 0.5882 5.0488 5.0722 6.2601 6.3412 6.4668 6.5552 6.9514 7.0037 11.0115 11.0590 12.1962 12.2455 12.5358 12.5439 k = 0.0477 0.0276 0.0779 ( 1823 PWs) bands (ev): -6.9317 -6.9316 -1.3867 -1.3659 -1.3553 -1.3530 -0.0918 -0.0910 0.5155 0.5232 0.5408 0.5811 5.1488 5.1677 6.2974 6.3666 6.4900 6.5675 6.8801 6.9279 11.0064 11.0391 12.2323 12.2671 12.5067 12.5122 k = 0.0409 0.0236 0.0668 ( 1819 PWs) bands (ev): -6.9386 -6.9385 -1.3856 -1.3687 -1.3599 -1.3566 -0.0945 -0.0939 0.5178 0.5264 0.5416 0.5743 5.2443 5.2588 6.3282 6.3833 6.5137 6.5786 6.8128 6.8547 11.0003 11.0214 12.2691 12.2920 12.4806 12.4841 k = 0.0341 0.0197 0.0557 ( 1819 PWs) bands (ev): -6.9444 -6.9443 -1.3844 -1.3710 -1.3639 -1.3600 -0.0967 -0.0964 0.5205 0.5294 0.5421 0.5678 5.3338 5.3440 6.3519 6.3922 6.5364 6.5883 6.7513 6.7861 10.9937 11.0061 12.3047 12.3185 12.4579 12.4598 k = 0.0273 0.0157 0.0445 ( 1819 PWs) bands (ev): -6.9492 -6.9491 -1.3828 -1.3728 -1.3672 -1.3632 -0.0986 -0.0985 0.5236 0.5321 0.5423 0.5615 5.4150 5.4214 6.3680 6.3940 6.5569 6.5963 6.6981 6.7244 10.9871 10.9935 12.3374 12.3447 12.4389 12.4398 k = 0.0205 0.0118 0.0334 ( 1819 PWs) bands (ev): -6.9529 -6.9529 -1.3811 -1.3741 -1.3700 -1.3663 -0.1001 -0.1000 0.5270 0.5345 0.5421 0.5556 5.4851 5.4883 6.3762 6.3898 6.5742 6.6024 6.6557 6.6731 10.9810 10.9838 12.3652 12.3684 12.4239 12.4242 k = 0.0136 0.0079 0.0223 ( 1819 PWs) bands (ev): -6.9556 -6.9556 -1.3791 -1.3748 -1.3721 -1.3692 -0.1011 -0.1011 0.5309 0.5365 0.5417 0.5500 5.5401 5.5412 6.3772 6.3820 6.5880 6.6059 6.6259 6.6353 10.9761 10.9769 12.3864 12.3874 12.4130 12.4130 k = 0.0068 0.0039 0.0111 ( 1819 PWs) bands (ev): -6.9572 -6.9572 -1.3769 -1.3749 -1.3736 -1.3720 -0.1018 -0.1018 0.5351 0.5383 0.5409 0.5447 5.5755 5.5756 6.3741 6.3747 6.5979 6.6066 6.6089 6.6127 10.9728 10.9729 12.3997 12.3998 12.4063 12.4064 k = 0.0000 0.0000 0.0000 ( 1807 PWs) bands (ev): -6.9578 -6.9578 -1.3746 -1.3746 -1.3746 -1.3746 -0.1020 -0.1020 0.5398 0.5398 0.5398 0.5398 5.5877 5.5877 6.3719 6.3719 6.6042 6.6042 6.6042 6.6042 10.9716 10.9716 12.4041 12.4041 12.4041 12.4041 k = 0.0000 0.0000 0.0000 ( 1807 PWs) bands (ev): -6.9578 -6.9578 -1.3746 -1.3746 -1.3746 -1.3746 -0.1020 -0.1020 0.5398 0.5398 0.5398 0.5398 5.5877 5.5877 6.3719 6.3719 6.6042 6.6042 6.6042 6.6042 10.9716 10.9716 12.4041 12.4041 12.4041 12.4041 k = 0.0111 0.0064 0.0045 ( 1822 PWs) bands (ev): -6.9572 -6.9572 -1.3770 -1.3743 -1.3743 -1.3719 -0.1018 -0.1018 0.5350 0.5396 0.5396 0.5449 5.5756 5.5756 6.3744 6.3744 6.5980 6.6077 6.6101 6.6101 10.9728 10.9728 12.4000 12.4000 12.4060 12.4061 k = 0.0222 0.0128 0.0091 ( 1822 PWs) bands (ev): -6.9556 -6.9556 -1.3793 -1.3734 -1.3734 -1.3691 -0.1011 -0.1011 0.5307 0.5390 0.5390 0.5504 5.5407 5.5407 6.3799 6.3799 6.5891 6.6086 6.6283 6.6283 10.9765 10.9765 12.3882 12.3882 12.4116 12.4118 k = 0.0333 0.0192 0.0136 ( 1822 PWs) bands (ev): -6.9529 -6.9529 -1.3815 -1.3719 -1.3719 -1.3662 -0.1000 -0.1000 0.5268 0.5381 0.5381 0.5563 5.4866 5.4866 6.3846 6.3846 6.5777 6.6067 6.6592 6.6592 10.9826 10.9826 12.3696 12.3696 12.4209 12.4213 k = 0.0444 0.0257 0.0181 ( 1822 PWs) bands (ev): -6.9492 -6.9492 -1.3834 -1.3698 -1.3698 -1.3632 -0.0985 -0.0985 0.5234 0.5368 0.5368 0.5625 5.4174 5.4174 6.3852 6.3852 6.5637 6.6022 6.7017 6.7017 10.9910 10.9910 12.3458 12.3458 12.4337 12.4344 k = 0.0556 0.0321 0.0227 ( 1822 PWs) bands (ev): -6.9444 -6.9444 -1.3851 -1.3671 -1.3671 -1.3600 -0.0966 -0.0966 0.5205 0.5351 0.5351 0.5690 5.3367 5.3367 6.3808 6.3808 6.5474 6.5950 6.7533 6.7533 11.0016 11.0016 12.3185 12.3185 12.4500 12.4510 k = 0.0667 0.0385 0.0272 ( 1822 PWs) bands (ev): -6.9386 -6.9386 -1.3866 -1.3638 -1.3638 -1.3568 -0.0942 -0.0942 0.5180 0.5331 0.5331 0.5758 5.2473 5.2473 6.3717 6.3717 6.5287 6.5853 6.8111 6.8111 11.0144 11.0144 12.2897 12.2897 12.4694 12.4710 k = 0.0778 0.0449 0.0318 ( 1823 PWs) bands (ev): -6.9318 -6.9318 -1.3880 -1.3598 -1.3598 -1.3535 -0.0914 -0.0914 0.5161 0.5308 0.5308 0.5829 5.1510 5.1510 6.3584 6.3584 6.5079 6.5730 6.8724 6.8724 11.0292 11.0292 12.2611 12.2611 12.4919 12.4940 k = 0.0889 0.0513 0.0363 ( 1823 PWs) bands (ev): -6.9240 -6.9240 -1.3891 -1.3552 -1.3552 -1.3501 -0.0881 -0.0881 0.5147 0.5282 0.5282 0.5903 5.0494 5.0494 6.3415 6.3415 6.4850 6.5584 6.9353 6.9353 11.0460 11.0460 12.2343 12.2343 12.5170 12.5199 k = 0.1000 0.0577 0.0408 ( 1829 PWs) bands (ev): -6.9153 -6.9153 -1.3900 -1.3499 -1.3499 -1.3468 -0.0843 -0.0843 0.5138 0.5253 0.5253 0.5979 4.9434 4.9434 6.3217 6.3217 6.4602 6.5415 6.9983 6.9983 11.0647 11.0647 12.2107 12.2107 12.5444 12.5483 k = 0.1111 0.0642 0.0454 ( 1829 PWs) bands (ev): -6.9057 -6.9057 -1.3907 -1.3440 -1.3440 -1.3434 -0.0800 -0.0800 0.5136 0.5221 0.5221 0.6056 4.8338 4.8338 6.2993 6.2993 6.4337 6.5224 7.0604 7.0604 11.0856 11.0856 12.1912 12.1912 12.5740 12.5789 k = 0.1222 0.0706 0.0499 ( 1829 PWs) bands (ev): -6.8952 -6.8952 -1.3911 -1.3400 -1.3373 -1.3373 -0.0753 -0.0753 0.5138 0.5188 0.5188 0.6136 4.7212 4.7212 6.2747 6.2747 6.4056 6.5013 7.1206 7.1206 11.1086 11.1086 12.1767 12.1767 12.6052 12.6113 k = 0.1333 0.0770 0.0544 ( 1823 PWs) bands (ev): -6.8839 -6.8839 -1.3914 -1.3367 -1.3300 -1.3300 -0.0700 -0.0700 0.5147 0.5152 0.5152 0.6217 4.6060 4.6060 6.2480 6.2480 6.3761 6.4783 7.1783 7.1783 11.1342 11.1342 12.1675 12.1675 12.6377 12.6451 k = 0.1444 0.0834 0.0590 ( 1817 PWs) bands (ev): -6.8718 -6.8718 -1.3915 -1.3334 -1.3219 -1.3219 -0.0643 -0.0643 0.5116 0.5116 0.5162 0.6299 4.4887 4.4887 6.2197 6.2197 6.3454 6.4535 7.2331 7.2331 11.1625 11.1625 12.1638 12.1638 12.6711 12.6799 k = 0.1556 0.0898 0.0635 ( 1820 PWs) bands (ev): -6.8591 -6.8591 -1.3913 -1.3302 -1.3130 -1.3130 -0.0581 -0.0581 0.5078 0.5078 0.5182 0.6382 4.3695 4.3695 6.1899 6.1899 6.3137 6.4272 7.2846 7.2846 11.1940 11.1940 12.1655 12.1655 12.7049 12.7152 k = 0.1667 0.0962 0.0680 ( 1820 PWs) bands (ev): -6.8456 -6.8456 -1.3910 -1.3271 -1.3034 -1.3034 -0.0513 -0.0513 0.5040 0.5040 0.5209 0.6466 4.2487 4.2487 6.1588 6.1588 6.2810 6.3994 7.3324 7.3324 11.2290 11.2290 12.1724 12.1724 12.7388 12.7505 k = 0.1778 0.1026 0.0726 ( 1820 PWs) bands (ev): -6.8316 -6.8316 -1.3904 -1.3241 -1.2929 -1.2929 -0.0441 -0.0441 0.5002 0.5002 0.5241 0.6551 4.1267 4.1267 6.1266 6.1266 6.2477 6.3703 7.3765 7.3765 11.2680 11.2680 12.1841 12.1841 12.7722 12.7854 k = 0.1889 0.1091 0.0771 ( 1814 PWs) bands (ev): -6.8170 -6.8170 -1.3897 -1.3212 -1.2817 -1.2817 -0.0363 -0.0363 0.4964 0.4964 0.5280 0.6635 4.0037 4.0037 6.0936 6.0936 6.2138 6.3402 7.4165 7.4165 11.3112 11.3112 12.2000 12.2000 12.8049 12.8194 k = 0.2000 0.1155 0.0816 ( 1811 PWs) bands (ev): -6.8019 -6.8019 -1.3888 -1.3185 -1.2696 -1.2696 -0.0281 -0.0281 0.4928 0.4928 0.5324 0.6720 3.8799 3.8799 6.0600 6.0600 6.1796 6.3090 7.4526 7.4526 11.3589 11.3589 12.2197 12.2197 12.8363 12.8521 k = 0.2111 0.1219 0.0862 ( 1823 PWs) bands (ev): -6.7865 -6.7865 -1.3877 -1.3160 -1.2567 -1.2567 -0.0195 -0.0195 0.4894 0.4894 0.5375 0.6803 3.7556 3.7556 6.0258 6.0258 6.1451 6.2771 7.4847 7.4847 11.4111 11.4111 12.2427 12.2427 12.8661 12.8829 k = 0.2222 0.1283 0.0907 ( 1817 PWs) bands (ev): -6.7707 -6.7707 -1.3865 -1.3136 -1.2429 -1.2429 -0.0104 -0.0104 0.4863 0.4863 0.5431 0.6886 3.6309 3.6309 5.9914 5.9914 6.1107 6.2445 7.5130 7.5130 11.4679 11.4679 12.2685 12.2685 12.8940 12.9117 k = 0.2333 0.1347 0.0953 ( 1826 PWs) bands (ev): -6.7546 -6.7546 -1.3851 -1.3115 -1.2283 -1.2283 -0.0009 -0.0009 0.4835 0.4835 0.5492 0.6967 3.5062 3.5062 5.9568 5.9568 6.0764 6.2115 7.5375 7.5375 11.5289 11.5289 12.2968 12.2968 12.9197 12.9380 k = 0.2444 0.1411 0.0998 ( 1820 PWs) bands (ev): -6.7384 -6.7384 -1.3835 -1.3096 -1.2128 -1.2128 0.0090 0.0090 0.4813 0.4813 0.5559 0.7047 3.3817 3.3817 5.9222 5.9222 6.0424 6.1781 7.5585 7.5585 11.5938 11.5938 12.3274 12.3274 12.9430 12.9616 k = 0.2556 0.1475 0.1043 ( 1820 PWs) bands (ev): -6.7220 -6.7220 -1.3818 -1.3078 -1.1965 -1.1965 0.0191 0.0191 0.4797 0.4797 0.5631 0.7125 3.2575 3.2575 5.8879 5.8879 6.0089 6.1446 7.5762 7.5762 11.6618 11.6618 12.3602 12.3602 12.9636 12.9823 k = 0.2667 0.1540 0.1089 ( 1823 PWs) bands (ev): -6.7057 -6.7057 -1.3800 -1.3064 -1.1794 -1.1794 0.0295 0.0295 0.4789 0.4789 0.5708 0.7200 3.1340 3.1340 5.8539 5.8539 5.9760 6.1110 7.5909 7.5909 11.7321 11.7321 12.3954 12.3954 12.9816 13.0001 k = 0.2778 0.1604 0.1134 ( 1829 PWs) bands (ev): -6.6894 -6.6894 -1.3780 -1.3051 -1.1615 -1.1615 0.0400 0.0400 0.4790 0.4790 0.5789 0.7272 3.0112 3.0112 5.8203 5.8203 5.9439 6.0776 7.6028 7.6028 11.8035 11.8035 12.4334 12.4334 12.9968 13.0149 k = 0.2889 0.1668 0.1179 ( 1829 PWs) bands (ev): -6.6732 -6.6732 -1.3759 -1.3041 -1.1429 -1.1429 0.0505 0.0505 0.4802 0.4802 0.5874 0.7341 2.8895 2.8895 5.7875 5.7875 5.9127 6.0445 7.6122 7.6122 11.8747 11.8747 12.4749 12.4749 13.0094 13.0269 k = 0.3000 0.1732 0.1225 ( 1835 PWs) bands (ev): -6.6572 -6.6572 -1.3737 -1.3034 -1.1236 -1.1236 0.0610 0.0610 0.4828 0.4828 0.5963 0.7406 2.7690 2.7690 5.7554 5.7554 5.8825 6.0118 7.6194 7.6194 11.9438 11.9438 12.5207 12.5207 13.0194 13.0360 k = 0.3111 0.1796 0.1270 ( 1829 PWs) bands (ev): -6.6416 -6.6416 -1.3714 -1.3028 -1.1038 -1.1038 0.0714 0.0714 0.4869 0.4869 0.6055 0.7467 2.6500 2.6500 5.7242 5.7242 5.8534 5.9796 7.6247 7.6247 12.0091 12.0091 12.5718 12.5718 13.0270 13.0426 k = 0.3222 0.1860 0.1315 ( 1829 PWs) bands (ev): -6.6263 -6.6263 -1.3690 -1.3026 -1.0834 -1.0834 0.0814 0.0814 0.4928 0.4928 0.6150 0.7523 2.5326 2.5326 5.6941 5.6941 5.8257 5.9481 7.6283 7.6283 12.0690 12.0690 12.6291 12.6291 13.0324 13.0469 k = 0.3333 0.1925 0.1361 ( 1820 PWs) bands (ev): -6.6115 -6.6115 -1.3666 -1.3026 -1.0628 -1.0628 0.0909 0.0909 0.5008 0.5008 0.6247 0.7574 2.4171 2.4171 5.6652 5.6652 5.7994 5.9174 7.6306 7.6306 12.1222 12.1222 12.6929 12.6929 13.0358 13.0491 k = 0.3444 0.1989 0.1406 ( 1826 PWs) bands (ev): -6.5972 -6.5972 -1.3640 -1.3028 -1.0419 -1.0419 0.0999 0.0999 0.5111 0.5111 0.6345 0.7621 2.3037 2.3037 5.6375 5.6375 5.7746 5.8877 7.6317 7.6317 12.1681 12.1681 12.7630 12.7630 13.0374 13.0494 k = 0.3556 0.2053 0.1452 ( 1838 PWs) bands (ev): -6.5836 -6.5836 -1.3614 -1.3032 -1.0209 -1.0209 0.1081 0.1081 0.5241 0.5241 0.6444 0.7661 2.1925 2.1925 5.6112 5.6112 5.7514 5.8591 7.6319 7.6319 12.2068 12.2068 12.8383 12.8383 13.0375 13.0483 k = 0.3667 0.2117 0.1497 ( 1838 PWs) bands (ev): -6.5706 -6.5706 -1.3587 -1.3039 -1.0002 -1.0002 0.1156 0.1156 0.5399 0.5399 0.6544 0.7695 2.0838 2.0838 5.5864 5.5864 5.7299 5.8316 7.6313 7.6313 12.2390 12.2390 12.9173 12.9173 13.0364 13.0460 k = 0.3778 0.2181 0.1542 ( 1832 PWs) bands (ev): -6.5584 -6.5584 -1.3560 -1.3048 -0.9797 -0.9797 0.1222 0.1222 0.5589 0.5589 0.6644 0.7723 1.9778 1.9778 5.5632 5.5632 5.7103 5.8054 7.6302 7.6302 12.2655 12.2655 12.9982 12.9982 13.0343 13.0427 k = 0.3889 0.2245 0.1588 ( 1832 PWs) bands (ev): -6.5470 -6.5470 -1.3533 -1.3058 -0.9599 -0.9599 0.1278 0.1278 0.5813 0.5813 0.6743 0.7744 1.8746 1.8746 5.5417 5.5417 5.6925 5.7807 7.6287 7.6287 12.2871 12.2871 13.0316 13.0388 13.0790 13.0790 k = 0.4000 0.2309 0.1633 ( 1832 PWs) bands (ev): -6.5365 -6.5365 -1.3505 -1.3071 -0.9408 -0.9408 0.1326 0.1326 0.6071 0.6071 0.6840 0.7758 1.7744 1.7744 5.5220 5.5220 5.6767 5.7575 7.6269 7.6269 12.3048 12.3048 13.0283 13.0346 13.1579 13.1579 k = 0.4111 0.2374 0.1678 ( 1829 PWs) bands (ev): -6.5269 -6.5269 -1.3477 -1.3086 -0.9228 -0.9228 0.1366 0.1366 0.6366 0.6366 0.6936 0.7765 1.6775 1.6775 5.5041 5.5041 5.6630 5.7359 7.6250 7.6250 12.3192 12.3192 13.0248 13.0301 13.2333 13.2333 k = 0.4222 0.2438 0.1724 ( 1817 PWs) bands (ev): -6.5184 -6.5184 -1.3448 -1.3103 -0.9062 -0.9062 0.1397 0.1397 0.6699 0.6699 0.7028 0.7765 1.5840 1.5840 5.4882 5.4882 5.6513 5.7160 7.6231 7.6231 12.3308 12.3308 13.0213 13.0257 13.3034 13.3034 k = 0.4333 0.2502 0.1769 ( 1817 PWs) bands (ev): -6.5108 -6.5108 -1.3420 -1.3121 -0.8911 -0.8911 0.1422 0.1422 0.7070 0.7070 0.7118 0.7757 1.4942 1.4942 5.4743 5.4743 5.6418 5.6979 7.6213 7.6213 12.3401 12.3401 13.0179 13.0215 13.3670 13.3670 k = 0.4444 0.2566 0.1814 ( 1808 PWs) bands (ev): -6.5044 -6.5044 -1.3392 -1.3140 -0.8779 -0.8779 0.1441 0.1441 0.7203 0.7479 0.7479 0.7741 1.4082 1.4082 5.4624 5.4624 5.6345 5.6816 7.6196 7.6196 12.3475 12.3475 13.0148 13.0177 13.4228 13.4228 k = 0.4556 0.2630 0.1860 ( 1814 PWs) bands (ev): -6.4991 -6.4991 -1.3364 -1.3161 -0.8667 -0.8667 0.1455 0.1455 0.7284 0.7718 0.7924 0.7924 1.3266 1.3266 5.4526 5.4526 5.6293 5.6674 7.6182 7.6182 12.3531 12.3531 13.0121 13.0143 13.4698 13.4698 k = 0.4667 0.2694 0.1905 ( 1808 PWs) bands (ev): -6.4949 -6.4949 -1.3336 -1.3183 -0.8577 -0.8577 0.1465 0.1465 0.7360 0.7688 0.8402 0.8402 1.2497 1.2497 5.4450 5.4450 5.6264 5.6551 7.6170 7.6170 12.3574 12.3574 13.0099 13.0115 13.5072 13.5072 k = 0.4778 0.2758 0.1951 ( 1805 PWs) bands (ev): -6.4919 -6.4919 -1.3309 -1.3207 -0.8512 -0.8512 0.1471 0.1471 0.7431 0.7651 0.8901 0.8901 1.1789 1.1789 5.4395 5.4395 5.6257 5.6449 7.6161 7.6161 12.3603 12.3603 13.0084 13.0095 13.5343 13.5343 k = 0.4889 0.2823 0.1996 ( 1802 PWs) bands (ev): -6.4901 -6.4901 -1.3283 -1.3231 -0.8473 -0.8473 0.1475 0.1475 0.7496 0.7606 0.9376 0.9376 1.1188 1.1188 5.4362 5.4362 5.6272 5.6368 7.6156 7.6156 12.3619 12.3619 13.0076 13.0081 13.5507 13.5507 k = 0.5000 0.2887 0.2041 ( 1802 PWs) bands (ev): -6.4895 -6.4895 -1.3256 -1.3256 -0.8460 -0.8460 0.1476 0.1476 0.7554 0.7554 0.9630 0.9630 1.0892 1.0892 5.4351 5.4351 5.6309 5.6309 7.6154 7.6154 12.3625 12.3625 13.0074 13.0074 13.5562 13.5562 k = 0.5000 0.2887 0.2041 ( 1802 PWs) bands (ev): -6.4895 -6.4895 -1.3256 -1.3256 -0.8460 -0.8460 0.1476 0.1476 0.7554 0.7554 0.9630 0.9630 1.0892 1.0892 5.4351 5.4351 5.6309 5.6309 7.6154 7.6154 12.3625 12.3625 13.0074 13.0074 13.5562 13.5562 k = 0.5039 0.2774 0.2105 ( 1802 PWs) bands (ev): -6.4897 -6.4888 -1.3254 -1.3254 -0.8544 -0.8376 0.1452 0.1506 0.7547 0.7547 0.9601 0.9674 1.0783 1.1016 5.4226 5.4373 5.6253 5.6258 7.6201 7.6293 12.3496 12.3729 13.0030 13.0037 13.5420 13.5746 k = 0.5078 0.2661 0.2169 ( 1807 PWs) bands (ev): -6.4893 -6.4875 -1.3247 -1.3246 -0.8629 -0.8294 0.1433 0.1541 0.7525 0.7525 0.9585 0.9731 1.0690 1.1156 5.3984 5.4298 5.6085 5.6122 7.6434 7.6609 12.3337 12.3809 12.9896 12.9944 13.5329 13.5952 k = 0.5117 0.2548 0.2233 ( 1809 PWs) bands (ev): -6.4884 -6.4857 -1.3235 -1.3234 -0.8716 -0.8214 0.1421 0.1581 0.7490 0.7492 0.9579 0.9802 1.0611 1.1311 5.3611 5.4120 5.5823 5.5935 7.6840 7.7084 12.3139 12.3858 12.9686 12.9832 13.5287 13.6159 k = 0.5156 0.2436 0.2296 ( 1810 PWs) bands (ev): -6.4870 -6.4834 -1.3220 -1.3215 -0.8802 -0.8136 0.1415 0.1624 0.7444 0.7449 0.9581 0.9881 1.0549 1.1484 5.3102 5.3821 5.5503 5.5723 7.7401 7.7695 12.2891 12.3861 12.9436 12.9739 13.5281 13.6350 k = 0.5195 0.2323 0.2360 ( 1810 PWs) bands (ev): -6.4850 -6.4805 -1.3200 -1.3192 -0.8889 -0.8059 0.1415 0.1672 0.7390 0.7400 0.9588 0.9960 1.0510 1.1671 5.2465 5.3383 5.5169 5.5501 7.8094 7.8419 12.2583 12.3796 12.9193 12.9694 13.5296 13.6513 k = 0.5234 0.2210 0.2424 ( 1812 PWs) bands (ev): -6.4825 -6.4772 -1.3176 -1.3163 -0.8975 -0.7984 0.1423 0.1722 0.7330 0.7346 0.9599 1.0026 1.0504 1.1874 5.1722 5.2804 5.4846 5.5272 7.8894 7.9231 12.2213 12.3640 12.9005 12.9722 13.5319 13.6641 k = 0.5273 0.2097 0.2488 ( 1814 PWs) bands (ev): -6.4795 -6.4733 -1.3150 -1.3128 -0.9062 -0.7912 0.1437 0.1774 0.7267 0.7292 0.9610 1.0061 1.0546 1.2090 5.0896 5.2104 5.4535 5.5034 7.9778 8.0110 12.1783 12.3378 12.8908 12.9833 13.5341 13.6735 k = 0.5312 0.1985 0.2552 ( 1813 PWs) bands (ev): -6.4760 -6.4691 -1.3120 -1.3087 -0.9147 -0.7842 0.1459 0.1827 0.7204 0.7238 0.9622 1.0063 1.0634 1.2318 5.0008 5.1314 5.4229 5.4784 8.0725 8.1038 12.1301 12.3009 12.8918 13.0033 13.5362 13.6798 k = 0.5352 0.1872 0.2615 ( 1810 PWs) bands (ev): -6.4721 -6.4644 -1.3087 -1.3040 -0.9232 -0.7773 0.1487 0.1881 0.7143 0.7187 0.9633 1.0043 1.0756 1.2556 4.9077 5.0461 5.3918 5.4518 8.1717 8.1997 12.0781 12.2548 12.9030 13.0318 13.5386 13.6836 k = 0.5391 0.1759 0.2679 ( 1810 PWs) bands (ev): -6.4678 -6.4593 -1.3052 -1.2988 -0.9316 -0.7707 0.1523 0.1935 0.7083 0.7142 0.9644 1.0012 1.0898 1.2803 4.8118 4.9566 5.3598 5.4237 8.2738 8.2974 12.0233 12.2019 12.9224 13.0681 13.5419 13.6855 k = 0.5430 0.1646 0.2743 ( 1808 PWs) bands (ev): -6.4631 -6.4538 -1.3015 -1.2930 -0.9399 -0.7643 0.1566 0.1987 0.7028 0.7103 0.9653 0.9977 1.1052 1.3056 4.7143 4.8644 5.3265 5.3939 8.3772 8.3954 11.9671 12.1447 12.9479 13.1115 13.5475 13.6866 k = 0.5469 0.1534 0.2807 ( 1804 PWs) bands (ev): -6.4580 -6.4481 -1.2977 -1.2866 -0.9480 -0.7581 0.1615 0.2037 0.6978 0.7073 0.9661 0.9940 1.1212 1.3313 4.6164 4.7710 5.2919 5.3625 8.4807 8.4927 11.9106 12.0853 12.9769 13.1611 13.5568 13.6878 k = 0.5508 0.1421 0.2870 ( 1802 PWs) bands (ev): -6.4527 -6.4420 -1.2937 -1.2797 -0.9560 -0.7520 0.1671 0.2083 0.6933 0.7053 0.9668 0.9904 1.1375 1.3571 4.5190 4.6773 5.2561 5.3296 8.5830 8.5881 11.8547 12.0253 13.0075 13.2161 13.5713 13.6903 k = 0.5547 0.1308 0.2934 ( 1806 PWs) bands (ev): -6.4470 -6.4357 -1.2897 -1.2722 -0.9638 -0.7461 0.1734 0.2124 0.6894 0.7043 0.9675 0.9868 1.1538 1.3829 4.4227 4.5843 5.2191 5.2954 8.6807 8.6830 11.8000 11.9658 13.0382 13.2756 13.5925 13.6952 k = 0.5586 0.1195 0.2998 ( 1804 PWs) bands (ev): -6.4411 -6.4292 -1.2856 -1.2642 -0.9715 -0.7404 0.1802 0.2160 0.6862 0.7046 0.9682 0.9836 1.1699 1.4082 4.3284 4.4927 5.1811 5.2600 8.7695 8.7797 11.7470 11.9076 13.0679 13.3385 13.6216 13.7040 k = 0.5625 0.1083 0.3062 ( 1810 PWs) bands (ev): -6.4351 -6.4226 -1.2815 -1.2558 -0.9789 -0.7349 0.1876 0.2190 0.6835 0.7061 0.9689 0.9807 1.1854 1.4328 4.2366 4.4033 5.1424 5.2235 8.8538 8.8720 11.6960 11.8512 13.0966 13.4040 13.6588 13.7180 k = 0.5664 0.0970 0.3126 ( 1808 PWs) bands (ev): -6.4289 -6.4159 -1.2775 -1.2468 -0.9862 -0.7294 0.1955 0.2213 0.6813 0.7089 0.9697 0.9782 1.2001 1.4564 4.1481 4.3168 5.1030 5.1862 8.9327 8.9591 11.6473 11.7968 13.1249 13.4707 13.7042 13.7391 k = 0.5703 0.0857 0.3189 ( 1807 PWs) bands (ev): -6.4226 -6.4091 -1.2736 -1.2374 -0.9933 -0.7241 0.2037 0.2228 0.6797 0.7130 0.9707 0.9763 1.2137 1.4787 4.0633 4.2337 5.0631 5.1483 9.0058 9.0401 11.6006 11.7443 13.1542 13.5372 13.7568 13.7689 k = 0.5742 0.0744 0.3253 ( 1809 PWs) bands (ev): -6.4162 -6.4024 -1.2698 -1.2276 -1.0003 -0.7189 0.2124 0.2235 0.6785 0.7184 0.9721 0.9752 1.2260 1.4992 3.9830 4.1548 5.0231 5.1099 9.0724 9.1144 11.5560 11.6934 13.1863 13.6024 13.8091 13.8154 k = 0.5781 0.0631 0.3317 ( 1813 PWs) bands (ev): -6.4099 -6.3957 -1.2662 -1.2174 -1.0070 -0.7139 0.2212 0.2235 0.6775 0.7250 0.9739 0.9750 1.2367 1.5176 3.9075 4.0806 4.9831 5.0712 9.1323 9.1815 11.5130 11.6438 13.2228 13.6660 13.8601 13.8786 k = 0.5820 0.0519 0.3381 ( 1814 PWs) bands (ev): -6.4037 -6.3891 -1.2628 -1.2070 -1.0136 -0.7090 0.2227 0.2302 0.6766 0.7325 0.9760 0.9763 1.2455 1.5335 3.8375 4.0116 4.9433 5.0325 9.1852 9.2410 11.4712 11.5950 13.2654 13.7291 13.9211 13.9450 k = 0.5859 0.0406 0.3445 ( 1814 PWs) bands (ev): -6.3975 -6.3826 -1.2597 -1.1963 -1.0199 -0.7042 0.2211 0.2393 0.6757 0.7408 0.9783 0.9795 1.2523 1.5467 3.7734 3.9486 4.9039 4.9940 9.2313 9.2928 11.4301 11.5463 13.3156 13.7938 13.9897 14.0131 k = 0.5898 0.0293 0.3508 ( 1815 PWs) bands (ev): -6.3916 -6.3764 -1.2568 -1.1854 -1.0262 -0.6997 0.2189 0.2484 0.6744 0.7497 0.9822 0.9837 1.2569 1.5566 3.7157 3.8920 4.8651 4.9558 9.2707 9.3371 11.3893 11.4972 13.3742 13.8625 14.0632 14.0813 k = 0.5938 0.0180 0.3572 ( 1815 PWs) bands (ev): -6.3858 -6.3705 -1.2542 -1.1744 -1.0322 -0.6954 0.2161 0.2572 0.6725 0.7587 0.9880 0.9892 1.2591 1.5631 3.6648 3.8423 4.8272 4.9182 9.3036 9.3740 11.3483 11.4472 13.4418 13.9366 14.1395 14.1478 k = 0.5977 0.0068 0.3636 ( 1809 PWs) bands (ev): -6.3804 -6.3649 -1.2519 -1.1635 -1.0381 -0.6913 0.2127 0.2658 0.6698 0.7675 0.9959 0.9961 1.2591 1.5660 3.6210 3.7998 4.7903 4.8813 9.3305 9.4041 11.3065 11.3957 13.5185 14.0168 14.2108 14.2168 k = 0.6016-0.0045 0.3700 ( 1809 PWs) bands (ev): -6.3753 -6.3597 -1.2499 -1.1526 -1.0438 -0.6877 0.2089 0.2739 0.6660 0.7757 1.0048 1.0058 1.2570 1.5653 3.5845 3.7650 4.7546 4.8454 9.3520 9.4278 11.2636 11.3425 13.6040 14.1029 14.2677 14.2937 k = 0.6055-0.0158 0.3764 ( 1805 PWs) bands (ev): -6.3705 -6.3549 -1.2483 -1.1419 -1.0494 -0.6844 0.2048 0.2815 0.6611 0.7830 1.0153 1.0177 1.2531 1.5611 3.5555 3.7379 4.7203 4.8105 9.3686 9.4459 11.2194 11.2874 13.6977 14.1939 14.3157 14.3690 k = 0.6094-0.0271 0.3827 ( 1807 PWs) bands (ev): -6.3662 -6.3507 -1.2470 -1.1315 -1.0548 -0.6817 0.2003 0.2885 0.6547 0.7891 1.0276 1.0313 1.2483 1.5536 3.5340 3.7186 4.6876 4.7770 9.3809 9.4590 11.1735 11.2303 13.7981 14.2879 14.3513 14.4415 k = 0.6133-0.0383 0.3891 ( 1807 PWs) bands (ev): -6.3624 -6.3469 -1.2460 -1.1216 -1.0599 -0.6795 0.1956 0.2947 0.6470 0.7938 1.0413 1.0456 1.2437 1.5436 3.5199 3.7070 4.6567 4.7450 9.3895 9.4678 11.1260 11.1712 13.9035 14.3719 14.3814 14.5097 k = 0.6172-0.0496 0.3955 ( 1802 PWs) bands (ev): -6.3592 -6.3437 -1.2454 -1.1125 -1.0647 -0.6780 0.1909 0.3000 0.6378 0.7971 1.0561 1.0594 1.2412 1.5317 3.5130 3.7030 4.6277 4.7146 9.3950 9.4730 11.0769 11.1103 14.0108 14.3773 14.4688 14.5711 k = 0.6211-0.0609 0.4019 ( 1798 PWs) bands (ev): -6.3565 -6.3412 -1.2452 -1.1044 -1.0689 -0.6774 0.1860 0.3042 0.6273 0.7990 1.0703 1.0709 1.2432 1.5193 3.5131 3.7061 4.6009 4.6861 9.3979 9.4753 11.0260 11.0476 14.1134 14.3734 14.5400 14.6244 k = 0.6250-0.0722 0.4082 ( 1790 PWs) bands (ev): -6.3544 -6.3393 -1.2452 -1.0983 -1.0716 -0.6776 0.1811 0.3074 0.6156 0.7995 1.0759 1.0847 1.2528 1.5078 3.5199 3.7161 4.5763 4.6596 9.3986 9.4751 10.9737 10.9835 14.1923 14.3807 14.5769 14.6752 k = 0.6250-0.0722 0.4082 ( 1790 PWs) bands (ev): -6.3544 -6.3393 -1.2452 -1.0983 -1.0716 -0.6776 0.1811 0.3074 0.6156 0.7995 1.0759 1.0847 1.2528 1.5078 3.5199 3.7161 4.5763 4.6596 9.3986 9.4751 10.9737 10.9835 14.1923 14.3807 14.5769 14.6752 k = 0.6184-0.0684 0.4190 ( 1802 PWs) bands (ev): -6.3543 -6.3392 -1.2449 -1.0985 -1.0717 -0.6775 0.1815 0.3079 0.6152 0.7994 1.0676 1.0928 1.2531 1.5079 3.5204 3.7168 4.5717 4.6573 9.4037 9.4805 10.9739 10.9862 14.1582 14.3609 14.5895 14.6786 k = 0.6118-0.0646 0.4297 ( 1802 PWs) bands (ev): -6.3541 -6.3390 -1.2439 -1.0988 -1.0719 -0.6773 0.1827 0.3096 0.6142 0.7990 1.0560 1.1039 1.2539 1.5080 3.5219 3.7191 4.5582 4.6505 9.4187 9.4967 10.9755 10.9935 14.0716 14.3152 14.5897 14.6901 k = 0.6053-0.0608 0.4405 ( 1803 PWs) bands (ev): -6.3538 -6.3385 -1.2423 -1.0995 -1.0723 -0.6768 0.1845 0.3124 0.6123 0.7984 1.0440 1.1152 1.2553 1.5081 3.5244 3.7229 4.5369 4.6387 9.4433 9.5231 10.9796 11.0046 13.9578 14.2505 14.5630 14.6887 k = 0.5987-0.0570 0.4512 ( 1803 PWs) bands (ev): -6.3533 -6.3380 -1.2401 -1.1004 -1.0728 -0.6763 0.1869 0.3164 0.6098 0.7975 1.0318 1.1264 1.2572 1.5082 3.5278 3.7282 4.5089 4.6216 9.4766 9.5590 10.9865 11.0194 13.8316 14.1676 14.5237 14.6680 k = 0.5921-0.0532 0.4620 ( 1801 PWs) bands (ev): -6.3527 -6.3372 -1.2374 -1.1017 -1.0734 -0.6755 0.1899 0.3216 0.6067 0.7964 1.0197 1.1375 1.2594 1.5081 3.5321 3.7349 4.4753 4.5995 9.5177 9.6033 10.9967 11.0382 13.6998 14.0705 14.4793 14.6365 k = 0.5855-0.0494 0.4727 ( 1801 PWs) bands (ev): -6.3520 -6.3364 -1.2340 -1.1034 -1.0740 -0.6746 0.1931 0.3282 0.6028 0.7951 1.0076 1.1487 1.2618 1.5077 3.5372 3.7430 4.4373 4.5725 9.5652 9.6551 11.0105 11.0613 13.5655 13.9641 14.4323 14.5986 k = 0.5789-0.0456 0.4835 ( 1797 PWs) bands (ev): -6.3513 -6.3354 -1.2301 -1.1054 -1.0745 -0.6735 0.1966 0.3362 0.5983 0.7936 0.9956 1.1599 1.2644 1.5069 3.5430 3.7524 4.3961 4.5413 9.6173 9.7128 11.0287 11.0890 13.4305 13.8526 14.3833 14.5564 k = 0.5724-0.0418 0.4942 ( 1803 PWs) bands (ev): -6.3504 -6.3344 -1.2257 -1.1079 -1.0750 -0.6724 0.2002 0.3456 0.5932 0.7918 0.9840 1.1713 1.2669 1.5055 3.5494 3.7631 4.3528 4.5066 9.6722 9.7749 11.0517 11.1218 13.2956 13.7393 14.3329 14.5109 k = 0.5658-0.0380 0.5049 ( 1805 PWs) bands (ev): -6.3495 -6.3333 -1.2208 -1.1108 -1.0755 -0.6711 0.2036 0.3565 0.5875 0.7899 0.9726 1.1828 1.2692 1.5034 3.5563 3.7749 4.3086 4.4691 9.7278 9.8398 11.0807 11.1599 13.1619 13.6263 14.2816 14.4629 k = 0.5592-0.0342 0.5157 ( 1805 PWs) bands (ev): -6.3485 -6.3321 -1.2155 -1.1141 -1.0759 -0.6697 0.2069 0.3688 0.5812 0.7879 0.9618 1.1946 1.2713 1.5003 3.5633 3.7877 4.2647 4.4298 9.7823 9.9054 11.1164 11.2034 13.0296 13.5156 14.2302 14.4136 k = 0.5526-0.0304 0.5264 ( 1805 PWs) bands (ev): -6.3475 -6.3309 -1.2099 -1.1178 -1.0762 -0.6683 0.2099 0.3824 0.5744 0.7858 0.9515 1.2066 1.2730 1.4962 3.5704 3.8013 4.2221 4.3896 9.8337 9.9695 11.1601 11.2521 12.8995 13.4087 14.1795 14.3638 k = 0.5461-0.0266 0.5372 ( 1803 PWs) bands (ev): -6.3466 -6.3298 -1.2039 -1.1219 -1.0765 -0.6668 0.2127 0.3971 0.5671 0.7836 0.9418 1.2188 1.2743 1.4911 3.5772 3.8153 4.1819 4.3496 9.8808 10.0299 11.2126 11.3052 12.7719 13.3072 14.1306 14.3145 k = 0.5395-0.0228 0.5479 ( 1804 PWs) bands (ev): -6.3456 -6.3286 -1.1977 -1.1263 -1.0767 -0.6653 0.2150 0.4127 0.5592 0.7815 0.9330 1.2312 1.2752 1.4847 3.5834 3.8295 4.1453 4.3107 9.9223 10.0844 11.2741 11.3614 12.6474 13.2128 14.0846 14.2669 k = 0.5329-0.0190 0.5587 ( 1798 PWs) bands (ev): -6.3447 -6.3276 -1.1914 -1.1310 -1.0769 -0.6639 0.2171 0.4288 0.5509 0.7795 0.9251 1.2434 1.2757 1.4774 3.5887 3.8433 4.1133 4.2744 9.9576 10.1314 11.3444 11.4188 12.5267 13.1273 14.0426 14.2220 k = 0.5263-0.0152 0.5694 ( 1800 PWs) bands (ev): -6.3439 -6.3266 -1.1850 -1.1359 -1.0770 -0.6626 0.2187 0.4452 0.5421 0.7777 0.9182 1.2553 1.2758 1.4692 3.5928 3.8561 4.0866 4.2417 9.9863 10.1698 11.4208 11.4756 12.4110 13.0529 14.0059 14.1811 k = 0.5197-0.0114 0.5801 ( 1796 PWs) bands (ev): -6.3433 -6.3259 -1.1787 -1.1410 -1.0771 -0.6615 0.2200 0.4612 0.5328 0.7762 0.9126 1.2663 1.2757 1.4608 3.5956 3.8671 4.0659 4.2141 10.0082 10.1991 11.4950 11.5333 12.3025 12.9921 13.9756 14.1457 k = 0.5132-0.0076 0.5909 ( 1800 PWs) bands (ev): -6.3428 -6.3252 -1.1727 -1.1460 -1.0772 -0.6606 0.2209 0.4765 0.5231 0.7751 0.9083 1.2746 1.2764 1.4529 3.5971 3.8755 4.0514 4.1933 10.0234 10.2194 11.5467 11.6018 12.2058 12.9474 13.9529 14.1175 k = 0.5066-0.0038 0.6016 ( 1800 PWs) bands (ev): -6.3424 -6.3249 -1.1675 -1.1506 -1.0773 -0.6601 0.2215 0.4904 0.5129 0.7744 0.9057 1.2751 1.2821 1.4469 3.5976 3.8806 4.0429 4.1804 10.0323 10.2310 11.5747 11.6654 12.1319 12.9204 13.9388 14.0987 k = 0.5000 0.0000 0.6124 ( 1800 PWs) bands (ev): -6.3423 -6.3247 -1.1650 -1.1529 -1.0773 -0.6598 0.2217 0.5020 0.5027 0.7742 0.9048 1.2753 1.2843 1.4445 3.5976 3.8823 4.0402 4.1761 10.0352 10.2348 11.5838 11.6928 12.1022 12.9117 13.9340 14.0918 k = 0.5000 0.0000 0.6124 ( 1800 PWs) bands (ev): -6.3423 -6.3247 -1.1650 -1.1529 -1.0773 -0.6598 0.2217 0.5020 0.5027 0.7742 0.9048 1.2753 1.2843 1.4445 3.5976 3.8823 4.0402 4.1761 10.0352 10.2348 11.5838 11.6928 12.1022 12.9117 13.9340 14.0918 k = 0.5000 0.0078 0.6013 ( 1800 PWs) bands (ev): -6.3426 -6.3250 -1.1653 -1.1535 -1.0769 -0.6601 0.2217 0.4864 0.5177 0.7740 0.9053 1.2728 1.2813 1.4498 3.5962 3.8779 4.0454 4.1845 10.0324 10.2311 11.5841 11.6940 12.1014 12.9074 13.9397 14.1038 k = 0.5000 0.0156 0.5903 ( 1796 PWs) bands (ev): -6.3434 -6.3259 -1.1663 -1.1551 -1.0756 -0.6608 0.2217 0.4699 0.5323 0.7735 0.9066 1.2594 1.2803 1.4635 3.5924 3.8661 4.0610 4.2081 10.0241 10.2200 11.5850 11.6974 12.0993 12.8954 13.9573 14.1382 k = 0.5000 0.0234 0.5793 ( 1792 PWs) bands (ev): -6.3448 -6.3273 -1.1680 -1.1577 -1.0736 -0.6621 0.2217 0.4532 0.5459 0.7727 0.9088 1.2381 1.2819 1.4818 3.5875 3.8505 4.0861 4.2430 10.0102 10.2016 11.5863 11.7026 12.0971 12.8772 13.9879 14.1917 k = 0.5000 0.0312 0.5682 ( 1798 PWs) bands (ev): -6.3468 -6.3293 -1.1704 -1.1611 -1.0709 -0.6637 0.2217 0.4363 0.5586 0.7719 0.9116 1.2134 1.2842 1.5016 3.5829 3.8343 4.1194 4.2858 9.9909 10.1761 11.5875 11.7088 12.0963 12.8553 14.0317 14.2603 k = 0.5000 0.0390 0.5572 ( 1802 PWs) bands (ev): -6.3493 -6.3319 -1.1734 -1.1652 -1.0677 -0.6659 0.2217 0.4194 0.5701 0.7709 0.9149 1.1874 1.2870 1.5211 3.5802 3.8202 4.1593 4.3341 9.9661 10.1438 11.5882 11.7150 12.0991 12.8323 14.0881 14.3407 k = 0.5000 0.0468 0.5462 ( 1802 PWs) bands (ev): -6.3523 -6.3350 -1.1770 -1.1699 -1.0640 -0.6684 0.2217 0.4026 0.5804 0.7701 0.9186 1.1611 1.2898 1.5390 3.5806 3.8099 4.2045 4.3862 9.9360 10.1047 11.5883 11.7206 12.1069 12.8106 14.1554 14.4301 k = 0.5000 0.0546 0.5351 ( 1802 PWs) bands (ev): -6.3558 -6.3386 -1.1813 -1.1751 -1.0600 -0.6713 0.2217 0.3861 0.5895 0.7694 0.9224 1.1354 1.2923 1.5546 3.5853 3.8047 4.2539 4.4410 9.9006 10.0593 11.5875 11.7251 12.1210 12.7923 14.2322 14.5260 k = 0.5000 0.0624 0.5241 ( 1802 PWs) bands (ev): -6.3597 -6.3427 -1.1861 -1.1806 -1.0557 -0.6746 0.2216 0.3698 0.5975 0.7687 0.9263 1.1107 1.2942 1.5672 3.5950 3.8055 4.3065 4.4978 9.8600 10.0077 11.5858 11.7285 12.1419 12.7790 14.3162 14.6257 k = 0.5000 0.0702 0.5131 ( 1804 PWs) bands (ev): -6.3641 -6.3472 -1.1914 -1.1864 -1.0510 -0.6782 0.2214 0.3540 0.6045 0.7679 0.9302 1.0875 1.2951 1.5765 3.6103 3.8129 4.3617 4.5558 9.8141 9.9503 11.5839 11.7312 12.1693 12.7717 14.4052 14.7259 k = 0.5000 0.0780 0.5020 ( 1808 PWs) bands (ev): -6.3689 -6.3522 -1.1973 -1.1925 -1.0462 -0.6821 0.2211 0.3387 0.6106 0.7669 0.9340 1.0662 1.2948 1.5822 3.6316 3.8274 4.4188 4.6146 9.7631 9.8874 11.5822 11.7337 12.2024 12.7711 14.4961 14.8217 k = 0.5000 0.0858 0.4910 ( 1808 PWs) bands (ev): -6.3740 -6.3575 -1.2035 -1.1987 -1.0411 -0.6861 0.2206 0.3239 0.6159 0.7655 0.9377 1.0470 1.2932 1.5842 3.6591 3.8493 4.4773 4.6737 9.7071 9.8193 11.5816 11.7366 12.2405 12.7775 14.5842 14.9019 k = 0.5000 0.0936 0.4800 ( 1810 PWs) bands (ev): -6.3794 -6.3632 -1.2100 -1.2052 -1.0358 -0.6904 0.2198 0.3098 0.6208 0.7634 0.9412 1.0303 1.2899 1.5824 3.6931 3.8786 4.5367 4.7328 9.6461 9.7463 11.5829 11.7407 12.2826 12.7904 14.6609 14.9336 k = 0.5000 0.1014 0.4689 ( 1810 PWs) bands (ev): -6.3851 -6.3692 -1.2167 -1.2118 -1.0303 -0.6949 0.2187 0.2964 0.6252 0.7606 0.9445 1.0161 1.2848 1.5770 3.7334 3.9153 4.5966 4.7915 9.5801 9.6688 11.5869 11.7467 12.3277 12.8096 14.7086 14.8706 k = 0.5000 0.1092 0.4579 ( 1808 PWs) bands (ev): -6.3911 -6.3754 -1.2235 -1.2186 -1.0245 -0.6995 0.2172 0.2838 0.6295 0.7569 0.9476 1.0045 1.2781 1.5681 3.7801 3.9593 4.6566 4.8495 9.5094 9.5870 11.5942 11.7552 12.3750 12.8343 14.6841 14.7831 k = 0.5000 0.1170 0.4469 ( 1806 PWs) bands (ev): -6.3972 -6.3819 -1.2304 -1.2255 -1.0186 -0.7043 0.2151 0.2722 0.6337 0.7524 0.9505 0.9955 1.2696 1.5560 3.8329 4.0103 4.7164 4.9064 9.4342 9.5013 11.6052 11.7670 12.4236 12.8635 14.5706 14.7247 k = 0.5000 0.1248 0.4358 ( 1806 PWs) bands (ev): -6.4035 -6.3885 -1.2374 -1.2325 -1.0124 -0.7092 0.2122 0.2617 0.6379 0.7474 0.9531 0.9889 1.2595 1.5410 3.8916 4.0677 4.7756 4.9621 9.3544 9.4121 11.6202 11.7824 12.4728 12.8963 14.4367 14.6492 k = 0.5000 0.1326 0.4248 ( 1804 PWs) bands (ev): -6.4098 -6.3953 -1.2442 -1.2395 -1.0061 -0.7141 0.2084 0.2524 0.6423 0.7420 0.9555 0.9844 1.2478 1.5234 3.9560 4.1313 4.8340 5.0163 9.2705 9.3196 11.6394 11.8020 12.5219 12.9316 14.3028 14.5561 k = 0.5000 0.1404 0.4138 ( 1808 PWs) bands (ev): -6.4162 -6.4021 -1.2510 -1.2465 -0.9995 -0.7192 0.2036 0.2443 0.6469 0.7365 0.9576 0.9819 1.2348 1.5036 4.0257 4.2004 4.8914 5.0687 9.1827 9.2243 11.6628 11.8261 12.5700 12.9682 14.1732 14.4546 k = 0.5000 0.1482 0.4027 ( 1806 PWs) bands (ev): -6.4226 -6.4090 -1.2577 -1.2535 -0.9927 -0.7244 0.1980 0.2373 0.6517 0.7312 0.9594 0.9809 1.2206 1.4819 4.1003 4.2746 4.9474 5.1192 9.0911 9.1265 11.6906 11.8549 12.6163 13.0050 14.0502 14.3511 k = 0.5000 0.1560 0.3917 ( 1806 PWs) bands (ev): -6.4289 -6.4158 -1.2642 -1.2603 -0.9857 -0.7297 0.1918 0.2313 0.6569 0.7265 0.9609 0.9813 1.2055 1.4587 4.1796 4.3531 5.0019 5.1675 8.9962 9.0266 11.7225 11.8884 12.6600 13.0402 13.9354 14.2498 k = 0.5000 0.1638 0.3807 ( 1804 PWs) bands (ev): -6.4351 -6.4226 -1.2705 -1.2670 -0.9785 -0.7351 0.1852 0.2257 0.6624 0.7226 0.9620 0.9827 1.1895 1.4344 4.2628 4.4355 5.0546 5.2136 8.8981 8.9250 11.7585 11.9264 12.7002 13.0722 13.8307 14.1534 k = 0.5000 0.1716 0.3696 ( 1808 PWs) bands (ev): -6.4412 -6.4293 -1.2766 -1.2735 -0.9711 -0.7407 0.1787 0.2205 0.6683 0.7195 0.9629 0.9849 1.1731 1.4092 4.3497 4.5211 5.1054 5.2572 8.7973 8.8222 11.7982 11.9686 12.7362 13.0985 13.7382 14.0642 k = 0.5000 0.1794 0.3586 ( 1806 PWs) bands (ev): -6.4471 -6.4358 -1.2824 -1.2797 -0.9635 -0.7463 0.1724 0.2153 0.6745 0.7175 0.9634 0.9877 1.1562 1.3834 4.4396 4.6092 5.1541 5.2983 8.6942 8.7186 11.8413 12.0146 12.7671 13.1162 13.6606 13.9836 k = 0.5000 0.1872 0.3476 ( 1800 PWs) bands (ev): -6.4527 -6.4421 -1.2879 -1.2856 -0.9558 -0.7522 0.1665 0.2101 0.6810 0.7166 0.9637 0.9909 1.1393 1.3574 4.5319 4.6991 5.2006 5.3368 8.5895 8.6146 11.8874 12.0637 12.7923 13.1223 13.6007 13.9128 k = 0.5000 0.1951 0.3365 ( 1800 PWs) bands (ev): -6.4581 -6.4481 -1.2932 -1.2913 -0.9478 -0.7582 0.1611 0.2047 0.6879 0.7168 0.9638 0.9944 1.1225 1.3313 4.6260 4.7900 5.2449 5.3726 8.4839 8.5105 11.9359 12.1148 12.8118 13.1148 13.5602 13.8525 k = 0.5000 0.2029 0.3255 ( 1806 PWs) bands (ev): -6.4632 -6.4539 -1.2981 -1.2966 -0.9397 -0.7644 0.1563 0.1993 0.6950 0.7181 0.9636 0.9979 1.1061 1.3055 4.7210 4.8809 5.2870 5.4057 8.3782 8.4069 11.9859 12.1666 12.8261 13.0951 13.5374 13.8029 k = 0.5000 0.2107 0.3145 ( 1802 PWs) bands (ev): -6.4678 -6.4593 -1.3027 -1.3015 -0.9315 -0.7708 0.1521 0.1938 0.7023 0.7203 0.9632 1.0014 1.0905 1.2801 4.8161 4.9707 5.3268 5.4362 8.2735 8.3043 12.0367 12.2174 12.8364 13.0680 13.5276 13.7634 k = 0.5000 0.2185 0.3034 ( 1804 PWs) bands (ev): -6.4722 -6.4644 -1.3069 -1.3060 -0.9231 -0.7774 0.1486 0.1883 0.7097 0.7234 0.9625 1.0044 1.0760 1.2554 4.9102 5.0582 5.3648 5.4641 8.1709 8.2036 12.0871 12.2651 12.8450 13.0389 13.5254 13.7325 k = 0.5000 0.2263 0.2924 ( 1810 PWs) bands (ev): -6.4761 -6.4691 -1.3107 -1.3100 -0.9146 -0.7842 0.1458 0.1828 0.7171 0.7272 0.9617 1.0064 1.0637 1.2316 5.0019 5.1414 5.4011 5.4897 8.0714 8.1057 12.1358 12.3071 12.8548 13.0125 13.5263 13.7084 k = 0.5000 0.2341 0.2814 ( 1814 PWs) bands (ev): -6.4795 -6.4734 -1.3141 -1.3137 -0.9061 -0.7913 0.1437 0.1774 0.7244 0.7316 0.9607 1.0061 1.0547 1.2088 5.0899 5.2183 5.4367 5.5131 7.9768 8.0117 12.1816 12.3411 12.8685 12.9919 13.5276 13.6888 k = 0.5000 0.2419 0.2703 ( 1812 PWs) bands (ev): -6.4825 -6.4772 -1.3171 -1.3168 -0.8975 -0.7985 0.1423 0.1721 0.7315 0.7362 0.9597 1.0026 1.0505 1.1872 5.1721 5.2860 5.4725 5.5349 7.8885 7.9231 12.2230 12.3655 12.8879 12.9790 13.5281 13.6714 k = 0.5000 0.2497 0.2593 ( 1814 PWs) bands (ev): -6.4850 -6.4805 -1.3197 -1.3195 -0.8888 -0.8060 0.1415 0.1671 0.7380 0.7410 0.9587 0.9960 1.0510 1.1670 5.2463 5.3417 5.5093 5.5556 7.8088 7.8417 12.2591 12.3801 12.9127 12.9741 13.5278 13.6542 k = 0.5000 0.2575 0.2483 ( 1812 PWs) bands (ev): -6.4870 -6.4834 -1.3218 -1.3217 -0.8802 -0.8136 0.1415 0.1624 0.7439 0.7455 0.9581 0.9880 1.0550 1.1483 5.3101 5.3836 5.5463 5.5756 7.7397 7.7693 12.2894 12.3862 12.9405 12.9766 13.5274 13.6360 k = 0.5000 0.2653 0.2372 ( 1812 PWs) bands (ev): -6.4884 -6.4857 -1.3235 -1.3234 -0.8715 -0.8215 0.1421 0.1580 0.7487 0.7494 0.9579 0.9801 1.0611 1.1311 5.3611 5.4124 5.5806 5.5951 7.6838 7.7082 12.3140 12.3858 12.9674 12.9845 13.5285 13.6161 k = 0.5000 0.2731 0.2262 ( 1804 PWs) bands (ev): -6.4893 -6.4875 -1.3247 -1.3247 -0.8629 -0.8295 0.1433 0.1541 0.7524 0.7526 0.9585 0.9731 1.0690 1.1155 5.3985 5.4299 5.6080 5.6128 7.6433 7.6608 12.3338 12.3809 12.9892 12.9948 13.5329 13.5952 k = 0.5000 0.2809 0.2152 ( 1802 PWs) bands (ev): -6.4897 -6.4888 -1.3254 -1.3254 -0.8544 -0.8376 0.1452 0.1506 0.7546 0.7547 0.9601 0.9673 1.0783 1.1016 5.4226 5.4373 5.6252 5.6259 7.6201 7.6293 12.3497 12.3729 13.0030 13.0037 13.5420 13.5746 k = 0.5000 0.2887 0.2041 ( 1802 PWs) bands (ev): -6.4895 -6.4895 -1.3256 -1.3256 -0.8460 -0.8460 0.1476 0.1476 0.7554 0.7554 0.9630 0.9630 1.0892 1.0892 5.4351 5.4351 5.6309 5.6309 7.6154 7.6154 12.3625 12.3625 13.0074 13.0074 13.5562 13.5562 k = 0.5000 0.2887 0.2041 ( 1802 PWs) bands (ev): -6.4895 -6.4895 -1.3256 -1.3256 -0.8460 -0.8460 0.1476 0.1476 0.7554 0.7554 0.9630 0.9630 1.0892 1.0892 5.4351 5.4351 5.6309 5.6309 7.6154 7.6154 12.3625 12.3625 13.0074 13.0074 13.5562 13.5562 k = 0.4961 0.2864 0.2169 ( 1802 PWs) bands (ev): -6.4897 -6.4888 -1.3254 -1.3254 -0.8544 -0.8376 0.1452 0.1506 0.7547 0.7547 0.9601 0.9674 1.0783 1.1016 5.4226 5.4373 5.6253 5.6258 7.6201 7.6293 12.3496 12.3729 13.0030 13.0037 13.5420 13.5746 k = 0.4922 0.2842 0.2296 ( 1807 PWs) bands (ev): -6.4893 -6.4875 -1.3247 -1.3246 -0.8629 -0.8294 0.1433 0.1541 0.7525 0.7525 0.9585 0.9731 1.0690 1.1156 5.3984 5.4298 5.6085 5.6122 7.6434 7.6609 12.3337 12.3809 12.9896 12.9944 13.5329 13.5952 k = 0.4883 0.2819 0.2424 ( 1809 PWs) bands (ev): -6.4884 -6.4857 -1.3235 -1.3234 -0.8716 -0.8214 0.1421 0.1581 0.7490 0.7492 0.9579 0.9802 1.0611 1.1311 5.3611 5.4120 5.5823 5.5935 7.6840 7.7084 12.3139 12.3858 12.9686 12.9832 13.5287 13.6159 k = 0.4844 0.2797 0.2552 ( 1810 PWs) bands (ev): -6.4870 -6.4834 -1.3220 -1.3215 -0.8802 -0.8136 0.1415 0.1624 0.7444 0.7449 0.9581 0.9881 1.0549 1.1484 5.3102 5.3821 5.5503 5.5723 7.7401 7.7695 12.2891 12.3861 12.9436 12.9739 13.5281 13.6350 k = 0.4805 0.2774 0.2679 ( 1810 PWs) bands (ev): -6.4850 -6.4805 -1.3200 -1.3192 -0.8889 -0.8059 0.1415 0.1672 0.7390 0.7400 0.9588 0.9960 1.0510 1.1671 5.2465 5.3383 5.5169 5.5501 7.8094 7.8419 12.2583 12.3796 12.9193 12.9694 13.5296 13.6513 k = 0.4766 0.2751 0.2807 ( 1812 PWs) bands (ev): -6.4825 -6.4772 -1.3176 -1.3163 -0.8975 -0.7984 0.1423 0.1722 0.7330 0.7346 0.9599 1.0026 1.0504 1.1874 5.1722 5.2804 5.4846 5.5272 7.8894 7.9231 12.2213 12.3640 12.9005 12.9722 13.5319 13.6641 k = 0.4727 0.2729 0.2934 ( 1814 PWs) bands (ev): -6.4795 -6.4733 -1.3150 -1.3128 -0.9062 -0.7912 0.1437 0.1774 0.7267 0.7292 0.9610 1.0061 1.0546 1.2090 5.0896 5.2104 5.4535 5.5034 7.9778 8.0110 12.1783 12.3378 12.8908 12.9833 13.5341 13.6735 k = 0.4688 0.2706 0.3062 ( 1813 PWs) bands (ev): -6.4760 -6.4691 -1.3120 -1.3087 -0.9147 -0.7842 0.1459 0.1827 0.7204 0.7238 0.9622 1.0063 1.0634 1.2318 5.0008 5.1314 5.4229 5.4784 8.0725 8.1038 12.1301 12.3009 12.8918 13.0033 13.5362 13.6798 k = 0.4648 0.2684 0.3189 ( 1810 PWs) bands (ev): -6.4721 -6.4644 -1.3087 -1.3040 -0.9232 -0.7773 0.1487 0.1881 0.7143 0.7187 0.9633 1.0043 1.0756 1.2556 4.9077 5.0461 5.3918 5.4518 8.1717 8.1997 12.0781 12.2548 12.9030 13.0318 13.5386 13.6836 k = 0.4609 0.2661 0.3317 ( 1810 PWs) bands (ev): -6.4678 -6.4593 -1.3052 -1.2988 -0.9316 -0.7707 0.1523 0.1935 0.7083 0.7142 0.9644 1.0012 1.0898 1.2803 4.8118 4.9566 5.3598 5.4237 8.2738 8.2974 12.0233 12.2019 12.9224 13.0681 13.5419 13.6855 k = 0.4570 0.2639 0.3445 ( 1808 PWs) bands (ev): -6.4631 -6.4538 -1.3015 -1.2930 -0.9399 -0.7643 0.1566 0.1987 0.7028 0.7103 0.9653 0.9977 1.1052 1.3056 4.7143 4.8644 5.3265 5.3939 8.3772 8.3954 11.9671 12.1447 12.9479 13.1115 13.5475 13.6866 k = 0.4531 0.2616 0.3572 ( 1804 PWs) bands (ev): -6.4580 -6.4481 -1.2977 -1.2866 -0.9480 -0.7581 0.1615 0.2037 0.6978 0.7073 0.9661 0.9940 1.1212 1.3313 4.6164 4.7710 5.2919 5.3625 8.4807 8.4927 11.9106 12.0853 12.9769 13.1611 13.5568 13.6878 k = 0.4492 0.2594 0.3700 ( 1802 PWs) bands (ev): -6.4527 -6.4420 -1.2937 -1.2797 -0.9560 -0.7520 0.1671 0.2083 0.6933 0.7053 0.9668 0.9904 1.1375 1.3571 4.5190 4.6773 5.2561 5.3296 8.5830 8.5881 11.8547 12.0253 13.0075 13.2161 13.5713 13.6903 k = 0.4453 0.2571 0.3827 ( 1806 PWs) bands (ev): -6.4470 -6.4357 -1.2897 -1.2722 -0.9638 -0.7461 0.1734 0.2124 0.6894 0.7043 0.9675 0.9868 1.1538 1.3829 4.4227 4.5843 5.2191 5.2954 8.6807 8.6830 11.8000 11.9658 13.0382 13.2756 13.5925 13.6952 k = 0.4414 0.2548 0.3955 ( 1804 PWs) bands (ev): -6.4411 -6.4292 -1.2856 -1.2642 -0.9715 -0.7404 0.1802 0.2160 0.6862 0.7046 0.9682 0.9836 1.1699 1.4082 4.3284 4.4927 5.1811 5.2600 8.7695 8.7797 11.7470 11.9076 13.0679 13.3385 13.6216 13.7040 k = 0.4375 0.2526 0.4082 ( 1810 PWs) bands (ev): -6.4351 -6.4226 -1.2815 -1.2558 -0.9789 -0.7349 0.1876 0.2190 0.6835 0.7061 0.9689 0.9807 1.1854 1.4328 4.2366 4.4033 5.1424 5.2235 8.8538 8.8720 11.6960 11.8512 13.0966 13.4040 13.6588 13.7180 k = 0.4336 0.2503 0.4210 ( 1808 PWs) bands (ev): -6.4289 -6.4159 -1.2775 -1.2468 -0.9862 -0.7294 0.1955 0.2213 0.6813 0.7089 0.9697 0.9782 1.2001 1.4564 4.1481 4.3168 5.1030 5.1862 8.9327 8.9591 11.6473 11.7968 13.1249 13.4707 13.7042 13.7391 k = 0.4297 0.2481 0.4338 ( 1807 PWs) bands (ev): -6.4226 -6.4091 -1.2736 -1.2374 -0.9933 -0.7241 0.2037 0.2228 0.6797 0.7130 0.9707 0.9763 1.2137 1.4787 4.0633 4.2337 5.0631 5.1483 9.0058 9.0401 11.6006 11.7443 13.1542 13.5372 13.7568 13.7689 k = 0.4258 0.2458 0.4465 ( 1809 PWs) bands (ev): -6.4162 -6.4024 -1.2698 -1.2276 -1.0003 -0.7189 0.2124 0.2235 0.6785 0.7184 0.9721 0.9752 1.2260 1.4992 3.9830 4.1548 5.0231 5.1099 9.0724 9.1144 11.5560 11.6934 13.1863 13.6024 13.8091 13.8154 k = 0.4219 0.2436 0.4593 ( 1813 PWs) bands (ev): -6.4099 -6.3957 -1.2662 -1.2174 -1.0070 -0.7139 0.2212 0.2235 0.6775 0.7250 0.9739 0.9750 1.2367 1.5176 3.9075 4.0806 4.9831 5.0712 9.1323 9.1815 11.5130 11.6438 13.2228 13.6660 13.8601 13.8786 k = 0.4180 0.2413 0.4720 ( 1814 PWs) bands (ev): -6.4037 -6.3891 -1.2628 -1.2070 -1.0136 -0.7090 0.2227 0.2302 0.6766 0.7325 0.9760 0.9763 1.2455 1.5335 3.8375 4.0116 4.9433 5.0325 9.1852 9.2410 11.4712 11.5950 13.2654 13.7291 13.9211 13.9450 k = 0.4141 0.2391 0.4848 ( 1814 PWs) bands (ev): -6.3975 -6.3826 -1.2597 -1.1963 -1.0199 -0.7042 0.2211 0.2393 0.6757 0.7408 0.9783 0.9795 1.2523 1.5467 3.7734 3.9486 4.9039 4.9940 9.2313 9.2928 11.4301 11.5463 13.3156 13.7938 13.9897 14.0131 k = 0.4102 0.2368 0.4976 ( 1815 PWs) bands (ev): -6.3916 -6.3764 -1.2568 -1.1854 -1.0262 -0.6997 0.2189 0.2484 0.6744 0.7497 0.9822 0.9837 1.2569 1.5566 3.7157 3.8920 4.8651 4.9558 9.2707 9.3371 11.3893 11.4972 13.3742 13.8625 14.0632 14.0813 k = 0.4062 0.2345 0.5103 ( 1815 PWs) bands (ev): -6.3858 -6.3705 -1.2542 -1.1744 -1.0322 -0.6954 0.2161 0.2572 0.6725 0.7587 0.9880 0.9892 1.2591 1.5631 3.6648 3.8423 4.8272 4.9182 9.3036 9.3740 11.3483 11.4472 13.4418 13.9366 14.1395 14.1478 k = 0.4023 0.2323 0.5231 ( 1809 PWs) bands (ev): -6.3804 -6.3649 -1.2519 -1.1635 -1.0381 -0.6913 0.2127 0.2658 0.6698 0.7675 0.9959 0.9961 1.2591 1.5660 3.6210 3.7998 4.7903 4.8813 9.3305 9.4041 11.3065 11.3957 13.5185 14.0168 14.2108 14.2168 k = 0.3984 0.2300 0.5358 ( 1809 PWs) bands (ev): -6.3753 -6.3597 -1.2499 -1.1526 -1.0438 -0.6877 0.2089 0.2739 0.6660 0.7757 1.0048 1.0058 1.2570 1.5653 3.5845 3.7650 4.7546 4.8454 9.3520 9.4278 11.2636 11.3425 13.6040 14.1029 14.2677 14.2937 k = 0.3945 0.2278 0.5486 ( 1805 PWs) bands (ev): -6.3705 -6.3549 -1.2483 -1.1419 -1.0494 -0.6844 0.2048 0.2815 0.6611 0.7830 1.0153 1.0177 1.2531 1.5611 3.5555 3.7379 4.7203 4.8105 9.3686 9.4459 11.2194 11.2874 13.6977 14.1939 14.3157 14.3690 k = 0.3906 0.2255 0.5613 ( 1807 PWs) bands (ev): -6.3662 -6.3507 -1.2470 -1.1315 -1.0548 -0.6817 0.2003 0.2885 0.6547 0.7891 1.0276 1.0313 1.2483 1.5536 3.5340 3.7186 4.6876 4.7770 9.3809 9.4590 11.1735 11.2303 13.7981 14.2879 14.3513 14.4415 k = 0.3867 0.2233 0.5741 ( 1807 PWs) bands (ev): -6.3624 -6.3469 -1.2460 -1.1216 -1.0599 -0.6795 0.1956 0.2947 0.6470 0.7938 1.0413 1.0456 1.2437 1.5436 3.5199 3.7070 4.6567 4.7450 9.3895 9.4678 11.1260 11.1712 13.9035 14.3719 14.3814 14.5097 k = 0.3828 0.2210 0.5869 ( 1802 PWs) bands (ev): -6.3592 -6.3437 -1.2454 -1.1125 -1.0647 -0.6780 0.1909 0.3000 0.6378 0.7971 1.0561 1.0594 1.2412 1.5317 3.5130 3.7030 4.6277 4.7146 9.3950 9.4730 11.0769 11.1103 14.0108 14.3773 14.4688 14.5711 k = 0.3789 0.2188 0.5996 ( 1798 PWs) bands (ev): -6.3565 -6.3412 -1.2452 -1.1044 -1.0689 -0.6774 0.1860 0.3042 0.6273 0.7990 1.0703 1.0709 1.2432 1.5193 3.5131 3.7061 4.6009 4.6861 9.3979 9.4753 11.0260 11.0476 14.1134 14.3734 14.5400 14.6244 k = 0.3750 0.2165 0.6124 ( 1790 PWs) bands (ev): -6.3544 -6.3393 -1.2452 -1.0983 -1.0716 -0.6776 0.1811 0.3074 0.6156 0.7995 1.0759 1.0847 1.2528 1.5078 3.5199 3.7161 4.5763 4.6596 9.3986 9.4751 10.9737 10.9835 14.1923 14.3807 14.5769 14.6752 k = 0.6250-0.0722 0.4082 ( 1790 PWs) bands (ev): -6.3544 -6.3393 -1.2452 -1.0983 -1.0716 -0.6776 0.1811 0.3074 0.6156 0.7995 1.0759 1.0847 1.2528 1.5078 3.5199 3.7161 4.5763 4.6596 9.3986 9.4751 10.9737 10.9835 14.1923 14.3807 14.5769 14.6752 k = 0.6184-0.0836 0.4082 ( 1806 PWs) bands (ev): -6.3516 -6.3369 -1.2455 -1.0943 -1.0708 -0.6794 0.1730 0.3108 0.5955 0.7991 1.0780 1.1045 1.2789 1.4922 3.5391 3.7402 4.5375 4.6173 9.3977 9.4722 10.8721 10.8816 14.2737 14.4349 14.5935 14.7653 k = 0.6118-0.0950 0.4082 ( 1810 PWs) bands (ev): -6.3492 -6.3349 -1.2459 -1.0979 -1.0625 -0.6821 0.1651 0.3123 0.5769 0.7981 1.0776 1.1208 1.3081 1.4802 3.5631 3.7679 4.5003 4.5766 9.3955 9.4681 10.7570 10.7846 14.3337 14.5123 14.6017 14.8582 k = 0.6053-0.1064 0.4082 ( 1816 PWs) bands (ev): -6.3470 -6.3333 -1.2461 -1.1048 -1.0511 -0.6857 0.1575 0.3113 0.5610 0.7966 1.0765 1.1332 1.3379 1.4723 3.5916 3.7988 4.4648 4.5374 9.3923 9.4629 10.6394 10.6835 14.3806 14.6055 14.6092 14.9524 k = 0.5987-0.1177 0.4082 ( 1816 PWs) bands (ev): -6.3451 -6.3320 -1.2464 -1.1127 -1.0386 -0.6901 0.1502 0.3073 0.5487 0.7945 1.0753 1.1413 1.3671 1.4685 3.6242 3.8324 4.4310 4.4998 9.3883 9.4568 10.5207 10.5795 14.4241 14.6200 14.7052 15.0472 k = 0.5921-0.1291 0.4082 ( 1812 PWs) bands (ev): -6.3435 -6.3310 -1.2465 -1.1212 -1.0256 -0.6954 0.1434 0.3002 0.5405 0.7917 1.0743 1.1454 1.3949 1.4686 3.6606 3.8680 4.3991 4.4640 9.3836 9.4500 10.4024 10.4738 14.4685 14.6355 14.8067 15.1420 k = 0.5855-0.1405 0.4082 ( 1802 PWs) bands (ev): -6.3420 -6.3302 -1.2465 -1.1298 -1.0123 -0.7014 0.1370 0.2900 0.5365 0.7882 1.0737 1.1459 1.4209 1.4722 3.7003 3.9051 4.3691 4.4301 9.3784 9.4427 10.2856 10.3676 14.5150 14.6562 14.9078 15.2362 k = 0.5789-0.1519 0.4082 ( 1802 PWs) bands (ev): -6.3408 -6.3296 -1.2463 -1.1385 -0.9987 -0.7082 0.1312 0.2773 0.5364 0.7840 1.0733 1.1436 1.4447 1.4784 3.7427 3.9430 4.3412 4.3981 9.3729 9.4351 10.1719 10.2621 14.5637 14.6815 15.0074 15.3290 k = 0.5724-0.1633 0.4082 ( 1802 PWs) bands (ev): -6.3397 -6.3293 -1.2460 -1.1472 -0.9850 -0.7156 0.1260 0.2629 0.5396 0.7788 1.0733 1.1393 1.4663 1.4866 3.7871 3.9809 4.3153 4.3681 9.3670 9.4271 10.0625 10.1588 14.6140 14.7107 15.1048 15.4194 k = 0.5658-0.1747 0.4082 ( 1798 PWs) bands (ev): -6.3387 -6.3291 -1.2455 -1.1557 -0.9712 -0.7236 0.1214 0.2475 0.5454 0.7727 1.0735 1.1337 1.4857 1.4959 3.8329 4.0181 4.2916 4.3402 9.3609 9.4189 9.9587 10.0588 14.6650 14.7428 15.1995 15.5063 k = 0.5592-0.1861 0.4082 ( 1790 PWs) bands (ev): -6.3379 -6.3291 -1.2447 -1.1640 -0.9572 -0.7323 0.1176 0.2317 0.5534 0.7656 1.0739 1.1274 1.5027 1.5057 3.8791 4.0539 4.2702 4.3145 9.3546 9.4105 9.8620 9.9635 14.7156 14.7768 15.2909 15.5885 k = 0.5526-0.1975 0.4082 ( 1794 PWs) bands (ev): -6.3371 -6.3293 -1.2437 -1.1721 -0.9432 -0.7416 0.1146 0.2161 0.5629 0.7576 1.0745 1.1210 1.5156 1.5175 3.9251 4.0873 4.2510 4.2910 9.3482 9.4017 9.7735 9.8741 14.7647 14.8116 15.3786 15.6644 k = 0.5461-0.2089 0.4082 ( 1790 PWs) bands (ev): -6.3364 -6.3295 -1.2423 -1.1798 -0.9292 -0.7515 0.1125 0.2010 0.5737 0.7486 1.0752 1.1147 1.5251 1.5301 3.9700 4.1177 4.2343 4.2699 9.3416 9.3922 9.6948 9.7920 14.8112 14.8459 15.4620 15.7321 k = 0.5395-0.2203 0.4082 ( 1790 PWs) bands (ev): -6.3358 -6.3298 -1.2406 -1.1872 -0.9152 -0.7618 0.1112 0.1868 0.5855 0.7387 1.0761 1.1089 1.5340 1.5406 4.0128 4.1442 4.2199 4.2513 9.3348 9.3817 9.6273 9.7183 14.8541 14.8788 15.5405 15.7900 k = 0.5329-0.2317 0.4082 ( 1790 PWs) bands (ev): -6.3352 -6.3302 -1.2386 -1.1942 -0.9012 -0.7727 0.1110 0.1737 0.5979 0.7279 1.0771 1.1036 1.5420 1.5491 4.0527 4.1661 4.2080 4.2351 9.3279 9.3695 9.5726 9.6541 14.8923 14.9089 15.6135 15.8362 k = 0.5263-0.2431 0.4082 ( 1780 PWs) bands (ev): -6.3346 -6.3306 -1.2362 -1.2007 -0.8873 -0.7840 0.1118 0.1617 0.6109 0.7164 1.0783 1.0988 1.5490 1.5557 4.0888 4.1827 4.1986 4.2215 9.3210 9.3554 9.5317 9.6002 14.9248 14.9354 15.6802 15.8696 k = 0.5197-0.2545 0.4082 ( 1776 PWs) bands (ev): -6.3341 -6.3310 -1.2334 -1.2068 -0.8735 -0.7958 0.1137 0.1509 0.6242 0.7042 1.0797 1.0947 1.5548 1.5604 4.1202 4.1896 4.1957 4.2106 9.3146 9.3403 9.5047 9.5571 14.9509 14.9572 15.7399 15.8891 k = 0.5132-0.2659 0.4082 ( 1772 PWs) bands (ev): -6.3336 -6.3315 -1.2301 -1.2124 -0.8599 -0.8080 0.1168 0.1415 0.6378 0.6915 1.0813 1.0911 1.5594 1.5634 4.1460 4.1854 4.2003 4.2027 9.3095 9.3260 9.4898 9.5248 14.9701 14.9734 15.7916 15.8947 k = 0.5066-0.2773 0.4082 ( 1772 PWs) bands (ev): -6.3330 -6.3320 -1.2264 -1.2175 -0.8465 -0.8205 0.1210 0.1334 0.6514 0.6784 1.0832 1.0880 1.5626 1.5647 4.1652 4.1816 4.1984 4.2006 9.3071 9.3150 9.4852 9.5025 14.9818 14.9833 15.8341 15.8868 k = 0.5000-0.2887 0.4082 ( 1772 PWs) bands (ev): -6.3325 -6.3325 -1.2222 -1.2222 -0.8334 -0.8334 0.1266 0.1266 0.6650 0.6650 1.0854 1.0854 1.5644 1.5644 4.1764 4.1764 4.1984 4.1984 9.3086 9.3086 9.4895 9.4895 14.9862 14.9862 15.8662 15.8662 Writing output data file HgSe.save init_run : 2.61s CPU 13.20s WALL ( 1 calls) electrons : 188.16s CPU 193.03s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.40s CPU 1.47s WALL ( 1 calls) Called by electrons: c_bands : 188.14s CPU 192.80s WALL ( 1 calls) v_of_rho : 0.11s CPU 0.86s WALL ( 1 calls) v_h : 0.06s CPU 0.08s WALL ( 1 calls) v_xc : 0.05s CPU 0.55s WALL ( 1 calls) newd : 0.35s CPU 0.51s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.03s WALL ( 346 calls) cegterg : 166.40s CPU 168.00s WALL ( 686 calls) Called by sum_band: Called by *egterg: h_psi : 94.63s CPU 99.63s WALL ( 10040 calls) s_psi : 4.53s CPU 5.31s WALL ( 10040 calls) g_psi : 0.13s CPU 0.21s WALL ( 9008 calls) cdiaghg : 44.01s CPU 42.57s WALL ( 9354 calls) cegterg:over : 15.14s CPU 12.56s WALL ( 9008 calls) cegterg:upda : 0.62s CPU 2.08s WALL ( 9008 calls) cegterg:last : 0.85s CPU 1.74s WALL ( 2495 calls) Called by h_psi: h_psi:vloc : 83.98s CPU 88.89s WALL ( 10040 calls) h_psi:vnl : 10.60s CPU 10.58s WALL ( 10040 calls) add_vuspsi : 1.37s CPU 3.61s WALL ( 10040 calls) General routines calbec : 9.20s CPU 6.83s WALL ( 10040 calls) fft : 0.24s CPU 1.27s WALL ( 19 calls) ffts : 0.09s CPU 0.09s WALL ( 4 calls) fftw : 78.04s CPU 82.44s WALL ( 791348 calls) interpolate : 0.11s CPU 0.12s WALL ( 4 calls) davcio : 0.01s CPU 1.17s WALL ( 692 calls) Parallel routines fft_scatter : 54.63s CPU 57.43s WALL ( 791371 calls) PWSCF : 3m34.91s CPU 4m30.88s WALL This run was terminated on: 22:25:24 27Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=