Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:26: 8 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./NbSnRh.save/ file Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 46 28 8 1267 589 93 Max 47 29 9 1272 606 96 Sum 1675 1027 301 45671 21595 3383 bravais-lattice index = 14 lattice parameter (alat) = 8.1938 a.u. unit-cell volume = 388.9940 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 364.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.193812 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 Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 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 Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Rh read from file: /users/gautes/Pseudo/Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 05b2c48bcc7a2cf2a48258d60087199c Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Nb 13.00 92.90640 Nb( 1.00) Sn 14.00 118.71000 Sn( 1.00) Rh 17.00 102.90550 Rh( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 346 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028902 k( 2) = ( 0.0096154 -0.0055514 0.0078509), wk = 0.0028902 k( 3) = ( 0.0192308 -0.0111029 0.0157019), wk = 0.0028902 k( 4) = ( 0.0288462 -0.0166543 0.0235528), wk = 0.0028902 k( 5) = ( 0.0384615 -0.0222058 0.0314037), wk = 0.0028902 k( 6) = ( 0.0480769 -0.0277572 0.0392546), wk = 0.0028902 k( 7) = ( 0.0576923 -0.0333087 0.0471056), wk = 0.0028902 k( 8) = ( 0.0673077 -0.0388601 0.0549565), wk = 0.0028902 k( 9) = ( 0.0769231 -0.0444116 0.0628074), wk = 0.0028902 k( 10) = ( 0.0865385 -0.0499630 0.0706584), wk = 0.0028902 k( 11) = ( 0.0961538 -0.0555145 0.0785093), wk = 0.0028902 k( 12) = ( 0.1057692 -0.0610659 0.0863602), wk = 0.0028902 k( 13) = ( 0.1153846 -0.0666173 0.0942111), wk = 0.0028902 k( 14) = ( 0.1250000 -0.0721688 0.1020621), wk = 0.0028902 k( 15) = ( 0.1346154 -0.0777202 0.1099130), wk = 0.0028902 k( 16) = ( 0.1442308 -0.0832717 0.1177639), wk = 0.0028902 k( 17) = ( 0.1538461 -0.0888231 0.1256149), wk = 0.0028902 k( 18) = ( 0.1634615 -0.0943746 0.1334658), wk = 0.0028902 k( 19) = ( 0.1730769 -0.0999260 0.1413167), wk = 0.0028902 k( 20) = ( 0.1826923 -0.1054775 0.1491676), wk = 0.0028902 k( 21) = ( 0.1923077 -0.1110289 0.1570186), wk = 0.0028902 k( 22) = ( 0.2019231 -0.1165803 0.1648695), wk = 0.0028902 k( 23) = ( 0.2115385 -0.1221318 0.1727204), wk = 0.0028902 k( 24) = ( 0.2211539 -0.1276832 0.1805714), wk = 0.0028902 k( 25) = ( 0.2307692 -0.1332347 0.1884223), wk = 0.0028902 k( 26) = ( 0.2403846 -0.1387861 0.1962732), wk = 0.0028902 k( 27) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0028902 k( 28) = ( 0.2596154 -0.1498890 0.2119751), wk = 0.0028902 k( 29) = ( 0.2692308 -0.1554405 0.2198260), wk = 0.0028902 k( 30) = ( 0.2788462 -0.1609919 0.2276769), wk = 0.0028902 k( 31) = ( 0.2884615 -0.1665433 0.2355279), wk = 0.0028902 k( 32) = ( 0.2980769 -0.1720948 0.2433788), wk = 0.0028902 k( 33) = ( 0.3076923 -0.1776462 0.2512297), wk = 0.0028902 k( 34) = ( 0.3173077 -0.1831977 0.2590806), wk = 0.0028902 k( 35) = ( 0.3269231 -0.1887491 0.2669316), wk = 0.0028902 k( 36) = ( 0.3365385 -0.1943006 0.2747825), wk = 0.0028902 k( 37) = ( 0.3461538 -0.1998520 0.2826334), wk = 0.0028902 k( 38) = ( 0.3557692 -0.2054035 0.2904844), wk = 0.0028902 k( 39) = ( 0.3653846 -0.2109549 0.2983353), wk = 0.0028902 k( 40) = ( 0.3750000 -0.2165064 0.3061862), wk = 0.0028902 k( 41) = ( 0.3846154 -0.2220578 0.3140371), wk = 0.0028902 k( 42) = ( 0.3942308 -0.2276092 0.3218881), wk = 0.0028902 k( 43) = ( 0.4038462 -0.2331607 0.3297390), wk = 0.0028902 k( 44) = ( 0.4134615 -0.2387121 0.3375899), wk = 0.0028902 k( 45) = ( 0.4230769 -0.2442636 0.3454409), wk = 0.0028902 k( 46) = ( 0.4326923 -0.2498150 0.3532918), wk = 0.0028902 k( 47) = ( 0.4423077 -0.2553665 0.3611427), wk = 0.0028902 k( 48) = ( 0.4519231 -0.2609179 0.3689936), wk = 0.0028902 k( 49) = ( 0.4615385 -0.2664694 0.3768446), wk = 0.0028902 k( 50) = ( 0.4711538 -0.2720208 0.3846955), wk = 0.0028902 k( 51) = ( 0.4807692 -0.2775722 0.3925464), wk = 0.0028902 k( 52) = ( 0.4903846 -0.2831237 0.4003974), wk = 0.0028902 k( 53) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028902 k( 54) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028902 k( 55) = ( 0.5000000 -0.2775723 0.4160992), wk = 0.0028902 k( 56) = ( 0.5000000 -0.2664694 0.4239501), wk = 0.0028902 k( 57) = ( 0.5000000 -0.2553665 0.4318011), wk = 0.0028902 k( 58) = ( 0.5000000 -0.2442636 0.4396520), wk = 0.0028902 k( 59) = ( 0.5000000 -0.2331607 0.4475029), wk = 0.0028902 k( 60) = ( 0.5000000 -0.2220578 0.4553539), wk = 0.0028902 k( 61) = ( 0.5000000 -0.2109549 0.4632048), wk = 0.0028902 k( 62) = ( 0.5000000 -0.1998520 0.4710557), wk = 0.0028902 k( 63) = ( 0.5000000 -0.1887491 0.4789066), wk = 0.0028902 k( 64) = ( 0.5000000 -0.1776462 0.4867576), wk = 0.0028902 k( 65) = ( 0.5000000 -0.1665433 0.4946085), wk = 0.0028902 k( 66) = ( 0.5000000 -0.1554405 0.5024594), wk = 0.0028902 k( 67) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0028902 k( 68) = ( 0.5000000 -0.1332347 0.5181613), wk = 0.0028902 k( 69) = ( 0.5000000 -0.1221318 0.5260122), wk = 0.0028902 k( 70) = ( 0.5000000 -0.1110289 0.5338631), wk = 0.0028902 k( 71) = ( 0.5000000 -0.0999260 0.5417141), wk = 0.0028902 k( 72) = ( 0.5000000 -0.0888231 0.5495650), wk = 0.0028902 k( 73) = ( 0.5000000 -0.0777202 0.5574159), wk = 0.0028902 k( 74) = ( 0.5000000 -0.0666173 0.5652669), wk = 0.0028902 k( 75) = ( 0.5000000 -0.0555144 0.5731178), wk = 0.0028902 k( 76) = ( 0.5000000 -0.0444116 0.5809687), wk = 0.0028902 k( 77) = ( 0.5000000 -0.0333087 0.5888197), wk = 0.0028902 k( 78) = ( 0.5000000 -0.0222058 0.5966706), wk = 0.0028902 k( 79) = ( 0.5000000 -0.0111029 0.6045215), wk = 0.0028902 k( 80) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0028902 k( 81) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0028902 k( 82) = ( 0.4934211 0.0113951 0.6123724), wk = 0.0028902 k( 83) = ( 0.4868421 0.0227901 0.6123724), wk = 0.0028902 k( 84) = ( 0.4802632 0.0341852 0.6123724), wk = 0.0028902 k( 85) = ( 0.4736842 0.0455803 0.6123724), wk = 0.0028902 k( 86) = ( 0.4671053 0.0569754 0.6123724), wk = 0.0028902 k( 87) = ( 0.4605263 0.0683704 0.6123724), wk = 0.0028902 k( 88) = ( 0.4539474 0.0797655 0.6123724), wk = 0.0028902 k( 89) = ( 0.4473684 0.0911606 0.6123724), wk = 0.0028902 k( 90) = ( 0.4407895 0.1025556 0.6123724), wk = 0.0028902 k( 91) = ( 0.4342105 0.1139507 0.6123724), wk = 0.0028902 k( 92) = ( 0.4276316 0.1253458 0.6123724), wk = 0.0028902 k( 93) = ( 0.4210526 0.1367409 0.6123724), wk = 0.0028902 k( 94) = ( 0.4144737 0.1481359 0.6123724), wk = 0.0028902 k( 95) = ( 0.4078947 0.1595310 0.6123724), wk = 0.0028902 k( 96) = ( 0.4013158 0.1709261 0.6123724), wk = 0.0028902 k( 97) = ( 0.3947368 0.1823211 0.6123724), wk = 0.0028902 k( 98) = ( 0.3881579 0.1937162 0.6123724), wk = 0.0028902 k( 99) = ( 0.3815789 0.2051113 0.6123724), wk = 0.0028902 k( 100) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028902 k( 101) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028902 k( 102) = ( 0.3681818 0.2125699 0.6012384), wk = 0.0028902 k( 103) = ( 0.3613636 0.2086334 0.5901043), wk = 0.0028902 k( 104) = ( 0.3545454 0.2046969 0.5789703), wk = 0.0028902 k( 105) = ( 0.3477273 0.2007604 0.5678363), wk = 0.0028902 k( 106) = ( 0.3409091 0.1968240 0.5567022), wk = 0.0028902 k( 107) = ( 0.3340909 0.1928875 0.5455682), wk = 0.0028902 k( 108) = ( 0.3272727 0.1889510 0.5344341), wk = 0.0028902 k( 109) = ( 0.3204546 0.1850145 0.5233001), wk = 0.0028902 k( 110) = ( 0.3136364 0.1810780 0.5121660), wk = 0.0028902 k( 111) = ( 0.3068182 0.1771416 0.5010320), wk = 0.0028902 k( 112) = ( 0.3000000 0.1732051 0.4898979), wk = 0.0028902 k( 113) = ( 0.2931818 0.1692686 0.4787639), wk = 0.0028902 k( 114) = ( 0.2863636 0.1653321 0.4676299), wk = 0.0028902 k( 115) = ( 0.2795454 0.1613956 0.4564958), wk = 0.0028902 k( 116) = ( 0.2727273 0.1574592 0.4453618), wk = 0.0028902 k( 117) = ( 0.2659091 0.1535227 0.4342277), wk = 0.0028902 k( 118) = ( 0.2590909 0.1495862 0.4230937), wk = 0.0028902 k( 119) = ( 0.2522727 0.1456497 0.4119596), wk = 0.0028902 k( 120) = ( 0.2454545 0.1417133 0.4008256), wk = 0.0028902 k( 121) = ( 0.2386364 0.1377768 0.3896916), wk = 0.0028902 k( 122) = ( 0.2318182 0.1338403 0.3785575), wk = 0.0028902 k( 123) = ( 0.2250000 0.1299038 0.3674235), wk = 0.0028902 k( 124) = ( 0.2181818 0.1259673 0.3562894), wk = 0.0028902 k( 125) = ( 0.2113636 0.1220309 0.3451554), wk = 0.0028902 k( 126) = ( 0.2045454 0.1180944 0.3340213), wk = 0.0028902 k( 127) = ( 0.1977273 0.1141579 0.3228873), wk = 0.0028902 k( 128) = ( 0.1909091 0.1102214 0.3117532), wk = 0.0028902 k( 129) = ( 0.1840909 0.1062849 0.3006192), wk = 0.0028902 k( 130) = ( 0.1772727 0.1023485 0.2894851), wk = 0.0028902 k( 131) = ( 0.1704546 0.0984120 0.2783511), wk = 0.0028902 k( 132) = ( 0.1636364 0.0944755 0.2672171), wk = 0.0028902 k( 133) = ( 0.1568182 0.0905390 0.2560830), wk = 0.0028902 k( 134) = ( 0.1500000 0.0866025 0.2449490), wk = 0.0028902 k( 135) = ( 0.1431818 0.0826661 0.2338149), wk = 0.0028902 k( 136) = ( 0.1363636 0.0787296 0.2226809), wk = 0.0028902 k( 137) = ( 0.1295455 0.0747931 0.2115468), wk = 0.0028902 k( 138) = ( 0.1227273 0.0708566 0.2004128), wk = 0.0028902 k( 139) = ( 0.1159091 0.0669201 0.1892788), wk = 0.0028902 k( 140) = ( 0.1090909 0.0629837 0.1781447), wk = 0.0028902 k( 141) = ( 0.1022727 0.0590472 0.1670107), wk = 0.0028902 k( 142) = ( 0.0954545 0.0551107 0.1558766), wk = 0.0028902 k( 143) = ( 0.0886364 0.0511742 0.1447426), wk = 0.0028902 k( 144) = ( 0.0818182 0.0472377 0.1336085), wk = 0.0028902 k( 145) = ( 0.0750000 0.0433013 0.1224745), wk = 0.0028902 k( 146) = ( 0.0681818 0.0393648 0.1113404), wk = 0.0028902 k( 147) = ( 0.0613636 0.0354283 0.1002064), wk = 0.0028902 k( 148) = ( 0.0545455 0.0314918 0.0890724), wk = 0.0028902 k( 149) = ( 0.0477273 0.0275554 0.0779383), wk = 0.0028902 k( 150) = ( 0.0409091 0.0236189 0.0668043), wk = 0.0028902 k( 151) = ( 0.0340909 0.0196824 0.0556702), wk = 0.0028902 k( 152) = ( 0.0272727 0.0157459 0.0445362), wk = 0.0028902 k( 153) = ( 0.0204545 0.0118094 0.0334021), wk = 0.0028902 k( 154) = ( 0.0136364 0.0078730 0.0222681), wk = 0.0028902 k( 155) = ( 0.0068182 0.0039365 0.0111340), wk = 0.0028902 k( 156) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028902 k( 157) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028902 k( 158) = ( 0.0111111 0.0064150 0.0045361), wk = 0.0028902 k( 159) = ( 0.0222222 0.0128300 0.0090722), wk = 0.0028902 k( 160) = ( 0.0333333 0.0192450 0.0136083), wk = 0.0028902 k( 161) = ( 0.0444444 0.0256600 0.0181444), wk = 0.0028902 k( 162) = ( 0.0555556 0.0320750 0.0226805), wk = 0.0028902 k( 163) = ( 0.0666667 0.0384900 0.0272166), wk = 0.0028902 k( 164) = ( 0.0777778 0.0449050 0.0317526), wk = 0.0028902 k( 165) = ( 0.0888889 0.0513200 0.0362887), wk = 0.0028902 k( 166) = ( 0.1000000 0.0577350 0.0408248), wk = 0.0028902 k( 167) = ( 0.1111111 0.0641500 0.0453609), wk = 0.0028902 k( 168) = ( 0.1222222 0.0705650 0.0498970), wk = 0.0028902 k( 169) = ( 0.1333333 0.0769800 0.0544331), wk = 0.0028902 k( 170) = ( 0.1444444 0.0833950 0.0589692), wk = 0.0028902 k( 171) = ( 0.1555556 0.0898100 0.0635053), wk = 0.0028902 k( 172) = ( 0.1666667 0.0962250 0.0680414), wk = 0.0028902 k( 173) = ( 0.1777778 0.1026400 0.0725775), wk = 0.0028902 k( 174) = ( 0.1888889 0.1090551 0.0771136), wk = 0.0028902 k( 175) = ( 0.2000000 0.1154701 0.0816497), wk = 0.0028902 k( 176) = ( 0.2111111 0.1218851 0.0861857), wk = 0.0028902 k( 177) = ( 0.2222222 0.1283001 0.0907218), wk = 0.0028902 k( 178) = ( 0.2333333 0.1347151 0.0952579), wk = 0.0028902 k( 179) = ( 0.2444444 0.1411301 0.0997940), wk = 0.0028902 k( 180) = ( 0.2555556 0.1475451 0.1043301), wk = 0.0028902 k( 181) = ( 0.2666667 0.1539601 0.1088662), wk = 0.0028902 k( 182) = ( 0.2777778 0.1603751 0.1134023), wk = 0.0028902 k( 183) = ( 0.2888889 0.1667901 0.1179384), wk = 0.0028902 k( 184) = ( 0.3000000 0.1732051 0.1224745), wk = 0.0028902 k( 185) = ( 0.3111111 0.1796201 0.1270106), wk = 0.0028902 k( 186) = ( 0.3222222 0.1860351 0.1315467), wk = 0.0028902 k( 187) = ( 0.3333333 0.1924501 0.1360828), wk = 0.0028902 k( 188) = ( 0.3444444 0.1988651 0.1406189), wk = 0.0028902 k( 189) = ( 0.3555556 0.2052801 0.1451549), wk = 0.0028902 k( 190) = ( 0.3666667 0.2116951 0.1496910), wk = 0.0028902 k( 191) = ( 0.3777778 0.2181101 0.1542271), wk = 0.0028902 k( 192) = ( 0.3888889 0.2245251 0.1587632), wk = 0.0028902 k( 193) = ( 0.4000000 0.2309401 0.1632993), wk = 0.0028902 k( 194) = ( 0.4111111 0.2373551 0.1678354), wk = 0.0028902 k( 195) = ( 0.4222222 0.2437701 0.1723715), wk = 0.0028902 k( 196) = ( 0.4333333 0.2501851 0.1769076), wk = 0.0028902 k( 197) = ( 0.4444444 0.2566001 0.1814437), wk = 0.0028902 k( 198) = ( 0.4555556 0.2630151 0.1859798), wk = 0.0028902 k( 199) = ( 0.4666667 0.2694301 0.1905159), wk = 0.0028902 k( 200) = ( 0.4777778 0.2758451 0.1950520), wk = 0.0028902 k( 201) = ( 0.4888889 0.2822601 0.1995881), wk = 0.0028902 k( 202) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028902 k( 203) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028902 k( 204) = ( 0.5039062 0.2773988 0.2105030), wk = 0.0028902 k( 205) = ( 0.5078125 0.2661224 0.2168819), wk = 0.0028902 k( 206) = ( 0.5117188 0.2548460 0.2232608), wk = 0.0028902 k( 207) = ( 0.5156250 0.2435696 0.2296397), wk = 0.0028902 k( 208) = ( 0.5195312 0.2322933 0.2360185), wk = 0.0028902 k( 209) = ( 0.5234375 0.2210169 0.2423974), wk = 0.0028902 k( 210) = ( 0.5273438 0.2097405 0.2487763), wk = 0.0028902 k( 211) = ( 0.5312500 0.1984642 0.2551552), wk = 0.0028902 k( 212) = ( 0.5351562 0.1871878 0.2615341), wk = 0.0028902 k( 213) = ( 0.5390625 0.1759114 0.2679129), wk = 0.0028902 k( 214) = ( 0.5429688 0.1646350 0.2742918), wk = 0.0028902 k( 215) = ( 0.5468750 0.1533587 0.2806707), wk = 0.0028902 k( 216) = ( 0.5507812 0.1420823 0.2870496), wk = 0.0028902 k( 217) = ( 0.5546875 0.1308059 0.2934285), wk = 0.0028902 k( 218) = ( 0.5585938 0.1195295 0.2998073), wk = 0.0028902 k( 219) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0028902 k( 220) = ( 0.5664062 0.0969768 0.3125651), wk = 0.0028902 k( 221) = ( 0.5703125 0.0857004 0.3189440), wk = 0.0028902 k( 222) = ( 0.5742188 0.0744241 0.3253229), wk = 0.0028902 k( 223) = ( 0.5781250 0.0631477 0.3317017), wk = 0.0028902 k( 224) = ( 0.5820312 0.0518713 0.3380806), wk = 0.0028902 k( 225) = ( 0.5859375 0.0405949 0.3444595), wk = 0.0028902 k( 226) = ( 0.5898438 0.0293186 0.3508384), wk = 0.0028902 k( 227) = ( 0.5937500 0.0180422 0.3572173), wk = 0.0028902 k( 228) = ( 0.5976562 0.0067658 0.3635961), wk = 0.0028902 k( 229) = ( 0.6015625 -0.0045105 0.3699750), wk = 0.0028902 k( 230) = ( 0.6054688 -0.0157869 0.3763539), wk = 0.0028902 k( 231) = ( 0.6093750 -0.0270633 0.3827328), wk = 0.0028902 k( 232) = ( 0.6132812 -0.0383397 0.3891117), wk = 0.0028902 k( 233) = ( 0.6171875 -0.0496160 0.3954905), wk = 0.0028902 k( 234) = ( 0.6210938 -0.0608924 0.4018694), wk = 0.0028902 k( 235) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028902 k( 236) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028902 k( 237) = ( 0.6184211 -0.0683704 0.4189917), wk = 0.0028902 k( 238) = ( 0.6118421 -0.0645721 0.4297350), wk = 0.0028902 k( 239) = ( 0.6052632 -0.0607737 0.4404784), wk = 0.0028902 k( 240) = ( 0.5986842 -0.0569754 0.4512218), wk = 0.0028902 k( 241) = ( 0.5921053 -0.0531770 0.4619652), wk = 0.0028902 k( 242) = ( 0.5855263 -0.0493786 0.4727085), wk = 0.0028902 k( 243) = ( 0.5789474 -0.0455803 0.4834519), wk = 0.0028902 k( 244) = ( 0.5723684 -0.0417819 0.4941953), wk = 0.0028902 k( 245) = ( 0.5657895 -0.0379836 0.5049387), wk = 0.0028902 k( 246) = ( 0.5592105 -0.0341852 0.5156820), wk = 0.0028902 k( 247) = ( 0.5526316 -0.0303869 0.5264254), wk = 0.0028902 k( 248) = ( 0.5460526 -0.0265885 0.5371688), wk = 0.0028902 k( 249) = ( 0.5394737 -0.0227901 0.5479122), wk = 0.0028902 k( 250) = ( 0.5328947 -0.0189918 0.5586556), wk = 0.0028902 k( 251) = ( 0.5263158 -0.0151934 0.5693989), wk = 0.0028902 k( 252) = ( 0.5197368 -0.0113951 0.5801423), wk = 0.0028902 k( 253) = ( 0.5131579 -0.0075967 0.5908857), wk = 0.0028902 k( 254) = ( 0.5065789 -0.0037984 0.6016291), wk = 0.0028902 k( 255) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0028902 k( 256) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0028902 k( 257) = ( 0.5000000 0.0078020 0.6013387), wk = 0.0028902 k( 258) = ( 0.5000000 0.0156041 0.5903050), wk = 0.0028902 k( 259) = ( 0.5000000 0.0234061 0.5792712), wk = 0.0028902 k( 260) = ( 0.5000000 0.0312081 0.5682375), wk = 0.0028902 k( 261) = ( 0.5000000 0.0390101 0.5572038), wk = 0.0028902 k( 262) = ( 0.5000000 0.0468122 0.5461700), wk = 0.0028902 k( 263) = ( 0.5000000 0.0546142 0.5351363), wk = 0.0028902 k( 264) = ( 0.5000000 0.0624162 0.5241025), wk = 0.0028902 k( 265) = ( 0.5000000 0.0702183 0.5130688), wk = 0.0028902 k( 266) = ( 0.5000000 0.0780203 0.5020351), wk = 0.0028902 k( 267) = ( 0.5000000 0.0858223 0.4910013), wk = 0.0028902 k( 268) = ( 0.5000000 0.0936244 0.4799676), wk = 0.0028902 k( 269) = ( 0.5000000 0.1014264 0.4689338), wk = 0.0028902 k( 270) = ( 0.5000000 0.1092284 0.4579001), wk = 0.0028902 k( 271) = ( 0.5000000 0.1170305 0.4468664), wk = 0.0028902 k( 272) = ( 0.5000000 0.1248325 0.4358326), wk = 0.0028902 k( 273) = ( 0.5000000 0.1326345 0.4247989), wk = 0.0028902 k( 274) = ( 0.5000000 0.1404366 0.4137652), wk = 0.0028902 k( 275) = ( 0.5000000 0.1482386 0.4027314), wk = 0.0028902 k( 276) = ( 0.5000000 0.1560406 0.3916977), wk = 0.0028902 k( 277) = ( 0.5000000 0.1638426 0.3806639), wk = 0.0028902 k( 278) = ( 0.5000000 0.1716447 0.3696302), wk = 0.0028902 k( 279) = ( 0.5000000 0.1794467 0.3585965), wk = 0.0028902 k( 280) = ( 0.5000000 0.1872487 0.3475627), wk = 0.0028902 k( 281) = ( 0.5000000 0.1950508 0.3365290), wk = 0.0028902 k( 282) = ( 0.5000000 0.2028528 0.3254953), wk = 0.0028902 k( 283) = ( 0.5000000 0.2106548 0.3144615), wk = 0.0028902 k( 284) = ( 0.5000000 0.2184569 0.3034278), wk = 0.0028902 k( 285) = ( 0.5000000 0.2262589 0.2923940), wk = 0.0028902 k( 286) = ( 0.5000000 0.2340609 0.2813603), wk = 0.0028902 k( 287) = ( 0.5000000 0.2418630 0.2703266), wk = 0.0028902 k( 288) = ( 0.5000000 0.2496650 0.2592928), wk = 0.0028902 k( 289) = ( 0.5000000 0.2574670 0.2482591), wk = 0.0028902 k( 290) = ( 0.5000000 0.2652690 0.2372254), wk = 0.0028902 k( 291) = ( 0.5000000 0.2730711 0.2261916), wk = 0.0028902 k( 292) = ( 0.5000000 0.2808731 0.2151579), wk = 0.0028902 k( 293) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028902 k( 294) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028902 k( 295) = ( 0.4960938 0.2864199 0.2168819), wk = 0.0028902 k( 296) = ( 0.4921875 0.2841646 0.2296397), wk = 0.0028902 k( 297) = ( 0.4882812 0.2819093 0.2423974), wk = 0.0028902 k( 298) = ( 0.4843750 0.2796540 0.2551552), wk = 0.0028902 k( 299) = ( 0.4804688 0.2773988 0.2679129), wk = 0.0028902 k( 300) = ( 0.4765625 0.2751435 0.2806707), wk = 0.0028902 k( 301) = ( 0.4726562 0.2728882 0.2934285), wk = 0.0028902 k( 302) = ( 0.4687500 0.2706329 0.3061862), wk = 0.0028902 k( 303) = ( 0.4648438 0.2683777 0.3189440), wk = 0.0028902 k( 304) = ( 0.4609375 0.2661224 0.3317017), wk = 0.0028902 k( 305) = ( 0.4570312 0.2638671 0.3444595), wk = 0.0028902 k( 306) = ( 0.4531250 0.2616118 0.3572173), wk = 0.0028902 k( 307) = ( 0.4492188 0.2593566 0.3699750), wk = 0.0028902 k( 308) = ( 0.4453125 0.2571013 0.3827328), wk = 0.0028902 k( 309) = ( 0.4414062 0.2548460 0.3954905), wk = 0.0028902 k( 310) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0028902 k( 311) = ( 0.4335938 0.2503355 0.4210060), wk = 0.0028902 k( 312) = ( 0.4296875 0.2480802 0.4337638), wk = 0.0028902 k( 313) = ( 0.4257812 0.2458249 0.4465216), wk = 0.0028902 k( 314) = ( 0.4218750 0.2435696 0.4592793), wk = 0.0028902 k( 315) = ( 0.4179688 0.2413144 0.4720371), wk = 0.0028902 k( 316) = ( 0.4140625 0.2390591 0.4847948), wk = 0.0028902 k( 317) = ( 0.4101562 0.2368038 0.4975526), wk = 0.0028902 k( 318) = ( 0.4062500 0.2345485 0.5103104), wk = 0.0028902 k( 319) = ( 0.4023438 0.2322933 0.5230681), wk = 0.0028902 k( 320) = ( 0.3984375 0.2300380 0.5358259), wk = 0.0028902 k( 321) = ( 0.3945312 0.2277827 0.5485836), wk = 0.0028902 k( 322) = ( 0.3906250 0.2255274 0.5613414), wk = 0.0028902 k( 323) = ( 0.3867188 0.2232722 0.5740992), wk = 0.0028902 k( 324) = ( 0.3828125 0.2210169 0.5868569), wk = 0.0028902 k( 325) = ( 0.3789062 0.2187616 0.5996147), wk = 0.0028902 k( 326) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028902 k( 327) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028902 k( 328) = ( 0.6184211 -0.0835638 0.4082483), wk = 0.0028902 k( 329) = ( 0.6118421 -0.0949589 0.4082483), wk = 0.0028902 k( 330) = ( 0.6052632 -0.1063540 0.4082483), wk = 0.0028902 k( 331) = ( 0.5986842 -0.1177491 0.4082483), wk = 0.0028902 k( 332) = ( 0.5921053 -0.1291441 0.4082483), wk = 0.0028902 k( 333) = ( 0.5855263 -0.1405392 0.4082483), wk = 0.0028902 k( 334) = ( 0.5789474 -0.1519343 0.4082483), wk = 0.0028902 k( 335) = ( 0.5723684 -0.1633294 0.4082483), wk = 0.0028902 k( 336) = ( 0.5657895 -0.1747244 0.4082483), wk = 0.0028902 k( 337) = ( 0.5592105 -0.1861195 0.4082483), wk = 0.0028902 k( 338) = ( 0.5526316 -0.1975146 0.4082483), wk = 0.0028902 k( 339) = ( 0.5460526 -0.2089096 0.4082483), wk = 0.0028902 k( 340) = ( 0.5394737 -0.2203047 0.4082483), wk = 0.0028902 k( 341) = ( 0.5328947 -0.2316998 0.4082483), wk = 0.0028902 k( 342) = ( 0.5263158 -0.2430948 0.4082483), wk = 0.0028902 k( 343) = ( 0.5197368 -0.2544899 0.4082483), wk = 0.0028902 k( 344) = ( 0.5131579 -0.2658850 0.4082483), wk = 0.0028902 k( 345) = ( 0.5065789 -0.2772801 0.4082483), wk = 0.0028902 k( 346) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028902 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028902 k( 2) = ( 0.0096154 -0.0000000 0.0096154), wk = 0.0028902 k( 3) = ( 0.0192308 -0.0000000 0.0192308), wk = 0.0028902 k( 4) = ( 0.0288462 -0.0000000 0.0288462), wk = 0.0028902 k( 5) = ( 0.0384615 -0.0000000 0.0384615), wk = 0.0028902 k( 6) = ( 0.0480769 -0.0000000 0.0480769), wk = 0.0028902 k( 7) = ( 0.0576923 -0.0000000 0.0576923), wk = 0.0028902 k( 8) = ( 0.0673077 0.0000000 0.0673077), wk = 0.0028902 k( 9) = ( 0.0769231 -0.0000000 0.0769231), wk = 0.0028902 k( 10) = ( 0.0865385 -0.0000000 0.0865385), wk = 0.0028902 k( 11) = ( 0.0961538 -0.0000000 0.0961539), 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 0.1538462), 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 0.4711539), 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 0.3684210 0.7500000), wk = 0.0028902 k( 100) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028902 k( 101) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028902 k( 102) = ( 0.3681818 0.3681818 0.7363636), wk = 0.0028902 k( 103) = ( 0.3613636 0.3613636 0.7227273), wk = 0.0028902 k( 104) = ( 0.3545454 0.3545454 0.7090909), wk = 0.0028902 k( 105) = ( 0.3477273 0.3477273 0.6954546), wk = 0.0028902 k( 106) = ( 0.3409091 0.3409091 0.6818182), wk = 0.0028902 k( 107) = ( 0.3340909 0.3340909 0.6681818), wk = 0.0028902 k( 108) = ( 0.3272727 0.3272727 0.6545455), 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 0.5454546), 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 0.3545455), wk = 0.0028902 k( 131) = ( 0.1704546 0.1704545 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 0.2045455), 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 0.0545454 0.1090909), wk = 0.0028902 k( 149) = ( 0.0477273 0.0477273 0.0954546), wk = 0.0028902 k( 150) = ( 0.0409091 0.0409091 0.0818182), wk = 0.0028902 k( 151) = ( 0.0340909 0.0340909 0.0681818), wk = 0.0028902 k( 152) = ( 0.0272727 0.0272727 0.0545455), wk = 0.0028902 k( 153) = ( 0.0204545 0.0204545 0.0409091), wk = 0.0028902 k( 154) = ( 0.0136364 0.0136364 0.0272727), wk = 0.0028902 k( 155) = ( 0.0068182 0.0068182 0.0136364), wk = 0.0028902 k( 156) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028902 k( 157) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028902 k( 158) = ( 0.0111111 0.0111111 0.0111111), wk = 0.0028902 k( 159) = ( 0.0222222 0.0222222 0.0222222), wk = 0.0028902 k( 160) = ( 0.0333333 0.0333333 0.0333333), wk = 0.0028902 k( 161) = ( 0.0444444 0.0444444 0.0444444), wk = 0.0028902 k( 162) = ( 0.0555556 0.0555556 0.0555556), wk = 0.0028902 k( 163) = ( 0.0666667 0.0666667 0.0666667), wk = 0.0028902 k( 164) = ( 0.0777778 0.0777778 0.0777778), wk = 0.0028902 k( 165) = ( 0.0888889 0.0888889 0.0888889), wk = 0.0028902 k( 166) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0028902 k( 167) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0028902 k( 168) = ( 0.1222222 0.1222222 0.1222222), wk = 0.0028902 k( 169) = ( 0.1333333 0.1333333 0.1333333), wk = 0.0028902 k( 170) = ( 0.1444444 0.1444444 0.1444444), wk = 0.0028902 k( 171) = ( 0.1555556 0.1555556 0.1555556), wk = 0.0028902 k( 172) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0028902 k( 173) = ( 0.1777778 0.1777778 0.1777778), wk = 0.0028902 k( 174) = ( 0.1888889 0.1888889 0.1888889), wk = 0.0028902 k( 175) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0028902 k( 176) = ( 0.2111111 0.2111111 0.2111111), wk = 0.0028902 k( 177) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0028902 k( 178) = ( 0.2333333 0.2333333 0.2333333), wk = 0.0028902 k( 179) = ( 0.2444444 0.2444444 0.2444444), wk = 0.0028902 k( 180) = ( 0.2555556 0.2555556 0.2555556), wk = 0.0028902 k( 181) = ( 0.2666667 0.2666667 0.2666667), wk = 0.0028902 k( 182) = ( 0.2777778 0.2777778 0.2777778), wk = 0.0028902 k( 183) = ( 0.2888889 0.2888889 0.2888889), wk = 0.0028902 k( 184) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0028902 k( 185) = ( 0.3111111 0.3111111 0.3111111), wk = 0.0028902 k( 186) = ( 0.3222222 0.3222222 0.3222222), wk = 0.0028902 k( 187) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0028902 k( 188) = ( 0.3444444 0.3444444 0.3444444), wk = 0.0028902 k( 189) = ( 0.3555556 0.3555556 0.3555556), wk = 0.0028902 k( 190) = ( 0.3666667 0.3666667 0.3666667), wk = 0.0028902 k( 191) = ( 0.3777778 0.3777778 0.3777778), wk = 0.0028902 k( 192) = ( 0.3888889 0.3888889 0.3888889), wk = 0.0028902 k( 193) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0028902 k( 194) = ( 0.4111111 0.4111111 0.4111111), wk = 0.0028902 k( 195) = ( 0.4222222 0.4222222 0.4222222), wk = 0.0028902 k( 196) = ( 0.4333333 0.4333333 0.4333333), wk = 0.0028902 k( 197) = ( 0.4444444 0.4444444 0.4444444), wk = 0.0028902 k( 198) = ( 0.4555556 0.4555556 0.4555556), wk = 0.0028902 k( 199) = ( 0.4666667 0.4666667 0.4666667), wk = 0.0028902 k( 200) = ( 0.4777778 0.4777778 0.4777778), wk = 0.0028902 k( 201) = ( 0.4888889 0.4888889 0.4888889), wk = 0.0028902 k( 202) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028902 k( 203) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028902 k( 204) = ( 0.5039062 0.4921875 0.5039063), 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 0.5195313), 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 0.5351563), 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 0.5664063), wk = 0.0028902 k( 221) = ( 0.5703125 0.3593750 0.5703125), wk = 0.0028902 k( 222) = ( 0.5742188 0.3515625 0.5742188), wk = 0.0028902 k( 223) = ( 0.5781250 0.3437500 0.5781250), wk = 0.0028902 k( 224) = ( 0.5820312 0.3359375 0.5820312), wk = 0.0028902 k( 225) = ( 0.5859375 0.3281250 0.5859375), wk = 0.0028902 k( 226) = ( 0.5898438 0.3203125 0.5898438), wk = 0.0028902 k( 227) = ( 0.5937500 0.3125000 0.5937500), wk = 0.0028902 k( 228) = ( 0.5976562 0.3046875 0.5976562), wk = 0.0028902 k( 229) = ( 0.6015625 0.2968750 0.6015625), wk = 0.0028902 k( 230) = ( 0.6054688 0.2890625 0.6054688), wk = 0.0028902 k( 231) = ( 0.6093750 0.2812500 0.6093750), wk = 0.0028902 k( 232) = ( 0.6132812 0.2734375 0.6132812), wk = 0.0028902 k( 233) = ( 0.6171875 0.2656250 0.6171875), wk = 0.0028902 k( 234) = ( 0.6210938 0.2578125 0.6210938), wk = 0.0028902 k( 235) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028902 k( 236) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028902 k( 237) = ( 0.6184211 0.2500000 0.6315790), 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 0.3040540 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 0.3513513 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 0.6013514), 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 0.4960937 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 0.4804687 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 0.4648437 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 0.4492187 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 0.4335937 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 0.4179687 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 0.4023437 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 0.3867187 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 0.1315789 0.5657895), wk = 0.0028902 k( 337) = ( 0.5592105 0.1184210 0.5592105), wk = 0.0028902 k( 338) = ( 0.5526316 0.1052632 0.5526316), wk = 0.0028902 k( 339) = ( 0.5460526 0.0921053 0.5460526), wk = 0.0028902 k( 340) = ( 0.5394737 0.0789474 0.5394737), wk = 0.0028902 k( 341) = ( 0.5328947 0.0657895 0.5328947), wk = 0.0028902 k( 342) = ( 0.5263158 0.0526316 0.5263158), wk = 0.0028902 k( 343) = ( 0.5197368 0.0394737 0.5197368), wk = 0.0028902 k( 344) = ( 0.5131579 0.0263158 0.5131579), wk = 0.0028902 k( 345) = ( 0.5065789 0.0131579 0.5065789), wk = 0.0028902 k( 346) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028902 Dense grid: 45671 G-vectors FFT dimensions: ( 50, 50, 50) Smooth grid: 21595 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 156, 52) NL pseudopotentials 0.12 Mb ( 78, 102) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1268) G-vector shells 0.00 Mb ( 342) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.50 Mb ( 156, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.16 Mb ( 102, 2, 52) Check: negative/imaginary core charge= -0.000003 0.000000 The potential is recalculated from file : ./NbSnRh.save/charge-density.dat Starting wfc are 64 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.6 secs Computing kpt #: 2 total cpu time spent up to now is 4.2 secs Computing kpt #: 3 total cpu time spent up to now is 4.8 secs Computing kpt #: 4 total cpu time spent up to now is 5.4 secs Computing kpt #: 5 total cpu time spent up to now is 6.0 secs Computing kpt #: 6 total cpu time spent up to now is 6.6 secs Computing kpt #: 7 total cpu time spent up to now is 7.2 secs Computing kpt #: 8 total cpu time spent up to now is 7.8 secs Computing kpt #: 9 total cpu time spent up to now is 8.4 secs Computing kpt #: 10 total cpu time spent up to now is 9.0 secs Computing kpt #: 11 total cpu time spent up to now is 9.5 secs Computing kpt #: 12 total cpu time spent up to now is 10.1 secs Computing kpt #: 13 total cpu time spent up to now is 10.7 secs Computing kpt #: 14 total cpu time spent up to now is 11.2 secs Computing kpt #: 15 total cpu time spent up to now is 11.8 secs Computing kpt #: 16 total cpu time spent up to now is 12.3 secs Computing kpt #: 17 total cpu time spent up to now is 12.9 secs Computing kpt #: 18 total cpu time spent up to now is 13.4 secs Computing kpt #: 19 total cpu time spent up to now is 14.0 secs Computing kpt #: 20 total cpu time spent up to now is 14.5 secs Computing kpt #: 21 total cpu time spent up to now is 15.1 secs Computing kpt #: 22 total cpu time spent up to now is 15.6 secs Computing kpt #: 23 total cpu time spent up to now is 16.1 secs Computing kpt #: 24 total cpu time spent up to now is 16.7 secs Computing kpt #: 25 total cpu time spent up to now is 17.1 secs Computing kpt #: 26 total cpu time spent up to now is 17.7 secs Computing kpt #: 27 total cpu time spent up to now is 18.1 secs Computing kpt #: 28 total cpu time spent up to now is 18.6 secs Computing kpt #: 29 total cpu time spent up to now is 19.1 secs Computing kpt #: 30 total cpu time spent up to now is 19.6 secs Computing kpt #: 31 total cpu time spent up to now is 20.0 secs Computing kpt #: 32 total cpu time spent up to now is 20.5 secs Computing kpt #: 33 total cpu time spent up to now is 21.3 secs Computing kpt #: 34 total cpu time spent up to now is 21.7 secs Computing kpt #: 35 total cpu time spent up to now is 22.2 secs Computing kpt #: 36 total cpu time spent up to now is 22.7 secs Computing kpt #: 37 total cpu time spent up to now is 23.1 secs Computing kpt #: 38 total cpu time spent up to now is 23.6 secs Computing kpt #: 39 total cpu time spent up to now is 24.1 secs Computing kpt #: 40 total cpu time spent up to now is 24.5 secs Computing kpt #: 41 total cpu time spent up to now is 25.0 secs Computing kpt #: 42 total cpu time spent up to now is 25.4 secs Computing kpt #: 43 total cpu time spent up to now is 25.9 secs Computing kpt #: 44 total cpu time spent up to now is 26.3 secs Computing kpt #: 45 total cpu time spent up to now is 26.8 secs Computing kpt #: 46 total cpu time spent up to now is 27.2 secs Computing kpt #: 47 total cpu time spent up to now is 27.6 secs Computing kpt #: 48 total cpu time spent up to now is 28.0 secs Computing kpt #: 49 total cpu time spent up to now is 28.4 secs Computing kpt #: 50 total cpu time spent up to now is 28.8 secs Computing kpt #: 51 total cpu time spent up to now is 29.2 secs Computing kpt #: 52 total cpu time spent up to now is 29.6 secs Computing kpt #: 53 total cpu time spent up to now is 30.0 secs Computing kpt #: 54 total cpu time spent up to now is 30.4 secs Computing kpt #: 55 total cpu time spent up to now is 30.8 secs Computing kpt #: 56 total cpu time spent up to now is 31.2 secs Computing kpt #: 57 total cpu time spent up to now is 31.7 secs Computing kpt #: 58 total cpu time spent up to now is 32.1 secs Computing kpt #: 59 total cpu time spent up to now is 32.6 secs Computing kpt #: 60 total cpu time spent up to now is 33.0 secs Computing kpt #: 61 total cpu time spent up to now is 33.5 secs Computing kpt #: 62 total cpu time spent up to now is 33.9 secs Computing kpt #: 63 total cpu time spent up to now is 34.4 secs Computing kpt #: 64 total cpu time spent up to now is 34.8 secs Computing kpt #: 65 total cpu time spent up to now is 35.3 secs Computing kpt #: 66 total cpu time spent up to now is 36.0 secs Computing kpt #: 67 total cpu time spent up to now is 36.5 secs Computing kpt #: 68 total cpu time spent up to now is 36.9 secs Computing kpt #: 69 total cpu time spent up to now is 37.4 secs Computing kpt #: 70 total cpu time spent up to now is 37.8 secs Computing kpt #: 71 total cpu time spent up to now is 38.2 secs Computing kpt #: 72 total cpu time spent up to now is 38.7 secs Computing kpt #: 73 total cpu time spent up to now is 39.1 secs Computing kpt #: 74 total cpu time spent up to now is 39.5 secs Computing kpt #: 75 total cpu time spent up to now is 39.9 secs Computing kpt #: 76 total cpu time spent up to now is 40.4 secs Computing kpt #: 77 total cpu time spent up to now is 40.8 secs Computing kpt #: 78 total cpu time spent up to now is 41.2 secs Computing kpt #: 79 total cpu time spent up to now is 41.6 secs Computing kpt #: 80 total cpu time spent up to now is 42.0 secs Computing kpt #: 81 total cpu time spent up to now is 42.4 secs Computing kpt #: 82 total cpu time spent up to now is 42.8 secs Computing kpt #: 83 total cpu time spent up to now is 43.2 secs Computing kpt #: 84 total cpu time spent up to now is 43.6 secs Computing kpt #: 85 total cpu time spent up to now is 44.0 secs Computing kpt #: 86 total cpu time spent up to now is 44.5 secs Computing kpt #: 87 total cpu time spent up to now is 44.9 secs Computing kpt #: 88 total cpu time spent up to now is 45.3 secs Computing kpt #: 89 total cpu time spent up to now is 45.8 secs Computing kpt #: 90 total cpu time spent up to now is 46.3 secs Computing kpt #: 91 total cpu time spent up to now is 46.7 secs Computing kpt #: 92 total cpu time spent up to now is 47.2 secs Computing kpt #: 93 total cpu time spent up to now is 47.7 secs Computing kpt #: 94 total cpu time spent up to now is 48.1 secs Computing kpt #: 95 total cpu time spent up to now is 48.6 secs Computing kpt #: 96 total cpu time spent up to now is 49.1 secs Computing kpt #: 97 total cpu time spent up to now is 49.6 secs Computing kpt #: 98 total cpu time spent up to now is 50.1 secs Computing kpt #: 99 total cpu time spent up to now is 50.5 secs Computing kpt #: 100 total cpu time spent up to now is 51.0 secs Computing kpt #: 101 total cpu time spent up to now is 51.5 secs Computing kpt #: 102 total cpu time spent up to now is 51.9 secs Computing kpt #: 103 total cpu time spent up to now is 52.4 secs Computing kpt #: 104 total cpu time spent up to now is 52.9 secs Computing kpt #: 105 total cpu time spent up to now is 53.3 secs Computing kpt #: 106 total cpu time spent up to now is 53.8 secs Computing kpt #: 107 total cpu time spent up to now is 54.2 secs Computing kpt #: 108 total cpu time spent up to now is 54.7 secs Computing kpt #: 109 total cpu time spent up to now is 55.2 secs Computing kpt #: 110 total cpu time spent up to now is 55.6 secs Computing kpt #: 111 total cpu time spent up to now is 56.0 secs Computing kpt #: 112 total cpu time spent up to now is 56.5 secs Computing kpt #: 113 total cpu time spent up to now is 56.8 secs Computing kpt #: 114 total cpu time spent up to now is 57.3 secs Computing kpt #: 115 total cpu time spent up to now is 57.7 secs Computing kpt #: 116 total cpu time spent up to now is 58.1 secs Computing kpt #: 117 total cpu time spent up to now is 58.6 secs Computing kpt #: 118 total cpu time spent up to now is 59.0 secs Computing kpt #: 119 total cpu time spent up to now is 59.4 secs Computing kpt #: 120 total cpu time spent up to now is 59.8 secs Computing kpt #: 121 total cpu time spent up to now is 60.3 secs Computing kpt #: 122 total cpu time spent up to now is 60.7 secs Computing kpt #: 123 total cpu time spent up to now is 61.1 secs Computing kpt #: 124 total cpu time spent up to now is 61.6 secs Computing kpt #: 125 total cpu time spent up to now is 62.0 secs Computing kpt #: 126 total cpu time spent up to now is 62.5 secs Computing kpt #: 127 total cpu time spent up to now is 62.9 secs Computing kpt #: 128 total cpu time spent up to now is 63.3 secs Computing kpt #: 129 total cpu time spent up to now is 63.7 secs Computing kpt #: 130 total cpu time spent up to now is 64.2 secs Computing kpt #: 131 total cpu time spent up to now is 64.7 secs Computing kpt #: 132 total cpu time spent up to now is 65.1 secs Computing kpt #: 133 total cpu time spent up to now is 65.6 secs Computing kpt #: 134 total cpu time spent up to now is 66.1 secs Computing kpt #: 135 total cpu time spent up to now is 66.5 secs Computing kpt #: 136 total cpu time spent up to now is 67.0 secs Computing kpt #: 137 total cpu time spent up to now is 67.5 secs Computing kpt #: 138 total cpu time spent up to now is 67.9 secs Computing kpt #: 139 total cpu time spent up to now is 68.5 secs Computing kpt #: 140 total cpu time spent up to now is 69.0 secs Computing kpt #: 141 total cpu time spent up to now is 69.5 secs Computing kpt #: 142 total cpu time spent up to now is 69.9 secs Computing kpt #: 143 total cpu time spent up to now is 70.4 secs Computing kpt #: 144 total cpu time spent up to now is 71.0 secs Computing kpt #: 145 total cpu time spent up to now is 71.6 secs Computing kpt #: 146 total cpu time spent up to now is 72.2 secs Computing kpt #: 147 total cpu time spent up to now is 72.7 secs Computing kpt #: 148 total cpu time spent up to now is 73.3 secs Computing kpt #: 149 total cpu time spent up to now is 73.9 secs Computing kpt #: 150 total cpu time spent up to now is 74.4 secs Computing kpt #: 151 total cpu time spent up to now is 75.0 secs Computing kpt #: 152 total cpu time spent up to now is 75.5 secs Computing kpt #: 153 total cpu time spent up to now is 76.2 secs Computing kpt #: 154 total cpu time spent up to now is 76.8 secs Computing kpt #: 155 total cpu time spent up to now is 77.4 secs Computing kpt #: 156 total cpu time spent up to now is 78.0 secs Computing kpt #: 157 total cpu time spent up to now is 78.6 secs Computing kpt #: 158 total cpu time spent up to now is 79.1 secs Computing kpt #: 159 total cpu time spent up to now is 79.7 secs Computing kpt #: 160 total cpu time spent up to now is 80.3 secs Computing kpt #: 161 total cpu time spent up to now is 80.9 secs Computing kpt #: 162 total cpu time spent up to now is 81.4 secs Computing kpt #: 163 total cpu time spent up to now is 81.9 secs Computing kpt #: 164 total cpu time spent up to now is 82.5 secs Computing kpt #: 165 total cpu time spent up to now is 83.0 secs Computing kpt #: 166 total cpu time spent up to now is 83.6 secs Computing kpt #: 167 total cpu time spent up to now is 84.1 secs Computing kpt #: 168 total cpu time spent up to now is 84.6 secs Computing kpt #: 169 total cpu time spent up to now is 85.1 secs Computing kpt #: 170 total cpu time spent up to now is 85.5 secs Computing kpt #: 171 total cpu time spent up to now is 86.0 secs Computing kpt #: 172 total cpu time spent up to now is 86.5 secs Computing kpt #: 173 total cpu time spent up to now is 87.0 secs Computing kpt #: 174 total cpu time spent up to now is 87.5 secs Computing kpt #: 175 total cpu time spent up to now is 87.9 secs Computing kpt #: 176 total cpu time spent up to now is 88.4 secs Computing kpt #: 177 total cpu time spent up to now is 88.9 secs Computing kpt #: 178 total cpu time spent up to now is 89.4 secs Computing kpt #: 179 total cpu time spent up to now is 89.9 secs Computing kpt #: 180 total cpu time spent up to now is 90.4 secs Computing kpt #: 181 total cpu time spent up to now is 90.9 secs Computing kpt #: 182 total cpu time spent up to now is 91.5 secs Computing kpt #: 183 total cpu time spent up to now is 92.0 secs Computing kpt #: 184 total cpu time spent up to now is 92.6 secs Computing kpt #: 185 total cpu time spent up to now is 93.2 secs Computing kpt #: 186 total cpu time spent up to now is 93.8 secs Computing kpt #: 187 total cpu time spent up to now is 94.5 secs Computing kpt #: 188 total cpu time spent up to now is 95.1 secs Computing kpt #: 189 total cpu time spent up to now is 95.7 secs Computing kpt #: 190 total cpu time spent up to now is 96.4 secs Computing kpt #: 191 total cpu time spent up to now is 97.1 secs Computing kpt #: 192 total cpu time spent up to now is 97.7 secs Computing kpt #: 193 total cpu time spent up to now is 98.4 secs Computing kpt #: 194 total cpu time spent up to now is 99.0 secs Computing kpt #: 195 total cpu time spent up to now is 99.6 secs Computing kpt #: 196 total cpu time spent up to now is 100.1 secs Computing kpt #: 197 total cpu time spent up to now is 100.6 secs Computing kpt #: 198 total cpu time spent up to now is 101.2 secs Computing kpt #: 199 total cpu time spent up to now is 101.8 secs Computing kpt #: 200 total cpu time spent up to now is 102.4 secs Computing kpt #: 201 total cpu time spent up to now is 103.0 secs Computing kpt #: 202 total cpu time spent up to now is 103.6 secs Computing kpt #: 203 total cpu time spent up to now is 104.3 secs Computing kpt #: 204 total cpu time spent up to now is 104.9 secs Computing kpt #: 205 total cpu time spent up to now is 105.5 secs Computing kpt #: 206 total cpu time spent up to now is 106.1 secs Computing kpt #: 207 total cpu time spent up to now is 106.6 secs Computing kpt #: 208 total cpu time spent up to now is 107.1 secs Computing kpt #: 209 total cpu time spent up to now is 107.7 secs Computing kpt #: 210 total cpu time spent up to now is 108.2 secs Computing kpt #: 211 total cpu time spent up to now is 108.8 secs Computing kpt #: 212 total cpu time spent up to now is 109.3 secs Computing kpt #: 213 total cpu time spent up to now is 109.7 secs Computing kpt #: 214 total cpu time spent up to now is 110.2 secs Computing kpt #: 215 total cpu time spent up to now is 110.7 secs Computing kpt #: 216 total cpu time spent up to now is 111.1 secs Computing kpt #: 217 total cpu time spent up to now is 111.7 secs Computing kpt #: 218 total cpu time spent up to now is 112.1 secs Computing kpt #: 219 total cpu time spent up to now is 112.6 secs Computing kpt #: 220 total cpu time spent up to now is 113.1 secs Computing kpt #: 221 total cpu time spent up to now is 113.5 secs Computing kpt #: 222 total cpu time spent up to now is 114.0 secs Computing kpt #: 223 total cpu time spent up to now is 114.5 secs Computing kpt #: 224 total cpu time spent up to now is 114.9 secs Computing kpt #: 225 total cpu time spent up to now is 115.3 secs Computing kpt #: 226 total cpu time spent up to now is 115.9 secs Computing kpt #: 227 total cpu time spent up to now is 116.3 secs Computing kpt #: 228 total cpu time spent up to now is 116.8 secs Computing kpt #: 229 total cpu time spent up to now is 117.3 secs Computing kpt #: 230 total cpu time spent up to now is 117.7 secs Computing kpt #: 231 total cpu time spent up to now is 118.2 secs Computing kpt #: 232 total cpu time spent up to now is 118.6 secs Computing kpt #: 233 total cpu time spent up to now is 119.1 secs Computing kpt #: 234 total cpu time spent up to now is 119.5 secs Computing kpt #: 235 total cpu time spent up to now is 120.0 secs Computing kpt #: 236 total cpu time spent up to now is 120.5 secs Computing kpt #: 237 total cpu time spent up to now is 120.9 secs Computing kpt #: 238 total cpu time spent up to now is 121.5 secs Computing kpt #: 239 total cpu time spent up to now is 122.0 secs Computing kpt #: 240 total cpu time spent up to now is 122.5 secs Computing kpt #: 241 total cpu time spent up to now is 122.9 secs Computing kpt #: 242 total cpu time spent up to now is 123.4 secs Computing kpt #: 243 total cpu time spent up to now is 123.9 secs Computing kpt #: 244 total cpu time spent up to now is 124.3 secs Computing kpt #: 245 total cpu time spent up to now is 124.9 secs Computing kpt #: 246 total cpu time spent up to now is 125.3 secs Computing kpt #: 247 total cpu time spent up to now is 125.7 secs Computing kpt #: 248 total cpu time spent up to now is 126.2 secs Computing kpt #: 249 total cpu time spent up to now is 126.7 secs Computing kpt #: 250 total cpu time spent up to now is 127.1 secs Computing kpt #: 251 total cpu time spent up to now is 127.5 secs Computing kpt #: 252 total cpu time spent up to now is 127.8 secs Computing kpt #: 253 total cpu time spent up to now is 128.2 secs Computing kpt #: 254 total cpu time spent up to now is 128.7 secs Computing kpt #: 255 total cpu time spent up to now is 129.1 secs Computing kpt #: 256 total cpu time spent up to now is 129.5 secs Computing kpt #: 257 total cpu time spent up to now is 129.9 secs Computing kpt #: 258 total cpu time spent up to now is 130.3 secs Computing kpt #: 259 total cpu time spent up to now is 130.7 secs Computing kpt #: 260 total cpu time spent up to now is 131.1 secs Computing kpt #: 261 total cpu time spent up to now is 131.6 secs Computing kpt #: 262 total cpu time spent up to now is 132.0 secs Computing kpt #: 263 total cpu time spent up to now is 132.4 secs Computing kpt #: 264 total cpu time spent up to now is 132.9 secs Computing kpt #: 265 total cpu time spent up to now is 133.3 secs Computing kpt #: 266 total cpu time spent up to now is 133.8 secs Computing kpt #: 267 total cpu time spent up to now is 134.2 secs Computing kpt #: 268 total cpu time spent up to now is 134.7 secs Computing kpt #: 269 total cpu time spent up to now is 135.2 secs Computing kpt #: 270 total cpu time spent up to now is 135.6 secs Computing kpt #: 271 total cpu time spent up to now is 136.1 secs Computing kpt #: 272 total cpu time spent up to now is 136.5 secs Computing kpt #: 273 total cpu time spent up to now is 137.0 secs Computing kpt #: 274 total cpu time spent up to now is 137.5 secs Computing kpt #: 275 total cpu time spent up to now is 138.0 secs Computing kpt #: 276 total cpu time spent up to now is 138.5 secs Computing kpt #: 277 total cpu time spent up to now is 138.9 secs Computing kpt #: 278 total cpu time spent up to now is 139.5 secs Computing kpt #: 279 total cpu time spent up to now is 140.0 secs Computing kpt #: 280 total cpu time spent up to now is 140.5 secs Computing kpt #: 281 total cpu time spent up to now is 141.0 secs Computing kpt #: 282 total cpu time spent up to now is 141.5 secs Computing kpt #: 283 total cpu time spent up to now is 142.0 secs Computing kpt #: 284 total cpu time spent up to now is 142.4 secs Computing kpt #: 285 total cpu time spent up to now is 143.0 secs Computing kpt #: 286 total cpu time spent up to now is 143.5 secs Computing kpt #: 287 total cpu time spent up to now is 144.0 secs Computing kpt #: 288 total cpu time spent up to now is 144.6 secs Computing kpt #: 289 total cpu time spent up to now is 145.2 secs Computing kpt #: 290 total cpu time spent up to now is 145.8 secs Computing kpt #: 291 total cpu time spent up to now is 146.4 secs Computing kpt #: 292 total cpu time spent up to now is 147.0 secs Computing kpt #: 293 total cpu time spent up to now is 147.6 secs Computing kpt #: 294 total cpu time spent up to now is 148.3 secs Computing kpt #: 295 total cpu time spent up to now is 148.9 secs Computing kpt #: 296 total cpu time spent up to now is 149.6 secs Computing kpt #: 297 total cpu time spent up to now is 150.3 secs Computing kpt #: 298 total cpu time spent up to now is 150.9 secs Computing kpt #: 299 total cpu time spent up to now is 151.5 secs Computing kpt #: 300 total cpu time spent up to now is 152.0 secs Computing kpt #: 301 total cpu time spent up to now is 152.5 secs Computing kpt #: 302 total cpu time spent up to now is 153.0 secs Computing kpt #: 303 total cpu time spent up to now is 153.5 secs Computing kpt #: 304 total cpu time spent up to now is 153.9 secs Computing kpt #: 305 total cpu time spent up to now is 154.4 secs Computing kpt #: 306 total cpu time spent up to now is 154.9 secs Computing kpt #: 307 total cpu time spent up to now is 155.4 secs Computing kpt #: 308 total cpu time spent up to now is 155.9 secs Computing kpt #: 309 total cpu time spent up to now is 156.4 secs Computing kpt #: 310 total cpu time spent up to now is 156.8 secs Computing kpt #: 311 total cpu time spent up to now is 157.3 secs Computing kpt #: 312 total cpu time spent up to now is 157.7 secs Computing kpt #: 313 total cpu time spent up to now is 158.2 secs Computing kpt #: 314 total cpu time spent up to now is 158.7 secs Computing kpt #: 315 total cpu time spent up to now is 159.1 secs Computing kpt #: 316 total cpu time spent up to now is 159.5 secs Computing kpt #: 317 total cpu time spent up to now is 160.0 secs Computing kpt #: 318 total cpu time spent up to now is 160.5 secs Computing kpt #: 319 total cpu time spent up to now is 160.9 secs Computing kpt #: 320 total cpu time spent up to now is 161.5 secs Computing kpt #: 321 total cpu time spent up to now is 161.9 secs Computing kpt #: 322 total cpu time spent up to now is 162.3 secs Computing kpt #: 323 total cpu time spent up to now is 162.8 secs Computing kpt #: 324 total cpu time spent up to now is 163.3 secs Computing kpt #: 325 total cpu time spent up to now is 163.8 secs Computing kpt #: 326 total cpu time spent up to now is 164.2 secs Computing kpt #: 327 total cpu time spent up to now is 164.7 secs Computing kpt #: 328 total cpu time spent up to now is 165.1 secs Computing kpt #: 329 total cpu time spent up to now is 165.6 secs Computing kpt #: 330 total cpu time spent up to now is 166.1 secs Computing kpt #: 331 total cpu time spent up to now is 166.6 secs Computing kpt #: 332 total cpu time spent up to now is 167.2 secs Computing kpt #: 333 total cpu time spent up to now is 167.7 secs Computing kpt #: 334 total cpu time spent up to now is 168.1 secs Computing kpt #: 335 total cpu time spent up to now is 168.6 secs Computing kpt #: 336 total cpu time spent up to now is 169.0 secs Computing kpt #: 337 total cpu time spent up to now is 169.5 secs Computing kpt #: 338 total cpu time spent up to now is 169.9 secs Computing kpt #: 339 total cpu time spent up to now is 170.3 secs Computing kpt #: 340 total cpu time spent up to now is 170.8 secs Computing kpt #: 341 total cpu time spent up to now is 171.2 secs Computing kpt #: 342 total cpu time spent up to now is 171.7 secs Computing kpt #: 343 total cpu time spent up to now is 172.1 secs Computing kpt #: 344 total cpu time spent up to now is 172.5 secs Computing kpt #: 345 total cpu time spent up to now is 172.9 secs Computing kpt #: 346 total cpu time spent up to now is 173.3 secs ethr = 2.27E-08, avg # of iterations = 17.8 total cpu time spent up to now is 173.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2733 PWs) bands (ev): -61.9835 -61.9835 -39.2937 -39.2937 -32.5975 -32.5975 -28.7020 -28.7020 -28.7020 -28.7020 -16.8669 -16.8669 -14.7732 -14.7732 -14.7732 -14.7732 -5.5168 -5.5168 -5.5168 -5.5168 -4.5276 -4.5276 -4.4848 -4.4848 -4.4847 -4.4847 6.2637 6.2637 11.7042 11.7042 11.8151 11.8151 11.8151 11.8151 12.8711 12.8711 12.8711 12.8711 16.5053 16.5053 16.5053 16.5053 16.6637 16.6637 18.0946 18.0946 18.0946 18.0946 19.6845 19.6845 21.2939 21.2939 k = 0.0096-0.0056 0.0079 ( 2709 PWs) bands (ev): -61.9834 -61.9834 -39.2933 -39.2933 -32.5974 -32.5974 -28.7020 -28.7020 -28.7020 -28.7020 -16.8668 -16.8668 -14.7732 -14.7732 -14.7731 -14.7731 -5.5168 -5.5168 -5.5163 -5.5163 -4.5274 -4.5274 -4.4847 -4.4847 -4.4843 -4.4843 6.2651 6.2651 11.7047 11.7047 11.8143 11.8143 11.8170 11.8170 12.8703 12.8703 12.8736 12.8736 16.5028 16.5028 16.5044 16.5044 16.6620 16.6620 18.0866 18.0866 18.0948 18.0948 19.6879 19.6879 21.2939 21.2939 k = 0.0192-0.0111 0.0157 ( 2709 PWs) bands (ev): -61.9834 -61.9834 -39.2933 -39.2933 -32.5974 -32.5974 -28.7020 -28.7020 -28.7020 -28.7020 -16.8668 -16.8668 -14.7732 -14.7732 -14.7732 -14.7731 -5.5171 -5.5171 -5.5162 -5.5162 -4.5274 -4.5274 -4.4850 -4.4850 -4.4841 -4.4841 6.2693 6.2693 11.7057 11.7057 11.8130 11.8130 11.8210 11.8210 12.8705 12.8705 12.8780 12.8780 16.4960 16.4960 16.5013 16.5013 16.6572 16.6572 18.0621 18.0621 18.0948 18.0948 19.6983 19.6983 21.2932 21.2932 k = 0.0288-0.0167 0.0236 ( 2709 PWs) bands (ev): -61.9834 -61.9834 -39.2933 -39.2933 -32.5974 -32.5974 -28.7020 -28.7020 -28.7020 -28.7020 -16.8669 -16.8669 -14.7733 -14.7733 -14.7732 -14.7732 -5.5174 -5.5174 -5.5160 -5.5160 -4.5275 -4.5275 -4.4853 -4.4853 -4.4838 -4.4838 6.2763 6.2763 11.7068 11.7068 11.8116 11.8116 11.8277 11.8277 12.8714 12.8714 12.8847 12.8847 16.4848 16.4848 16.4958 16.4958 16.6494 16.6494 18.0220 18.0220 18.0947 18.0947 19.7155 19.7155 21.2907 21.2907 k = 0.0385-0.0222 0.0314 ( 2709 PWs) bands (ev): -61.9834 -61.9834 -39.2933 -39.2933 -32.5974 -32.5974 -28.7020 -28.7020 -28.7020 -28.7020 -16.8669 -16.8669 -14.7735 -14.7735 -14.7732 -14.7732 -5.5177 -5.5177 -5.5159 -5.5159 -4.5277 -4.5277 -4.4856 -4.4856 -4.4837 -4.4837 6.2861 6.2861 11.7067 11.7067 11.8112 11.8112 11.8370 11.8370 12.8729 12.8729 12.8938 12.8938 16.4692 16.4692 16.4878 16.4878 16.6390 16.6390 17.9673 17.9673 18.0946 18.0946 19.7394 19.7394 21.2843 21.2843 k = 0.0481-0.0278 0.0393 ( 2709 PWs) bands (ev): -61.9834 -61.9834 -39.2933 -39.2933 -32.5974 -32.5974 -28.7020 -28.7020 -28.7020 -28.7020 -16.8670 -16.8670 -14.7737 -14.7737 -14.7732 -14.7732 -5.5181 -5.5181 -5.5159 -5.5159 -4.5279 -4.5279 -4.4858 -4.4858 -4.4835 -4.4835 6.2986 6.2986 11.7042 11.7042 11.8134 11.8134 11.8489 11.8489 12.8749 12.8749 12.9053 12.9053 16.4494 16.4494 16.4770 16.4770 16.6265 16.6265 17.8989 17.8989 18.0944 18.0944 19.7700 19.7700 21.2721 21.2721 k = 0.0577-0.0333 0.0471 ( 2709 PWs) bands (ev): -61.9834 -61.9834 -39.2933 -39.2933 -32.5974 -32.5974 -28.7020 -28.7020 -28.7020 -28.7020 -16.8671 -16.8671 -14.7739 -14.7739 -14.7732 -14.7732 -5.5185 -5.5185 -5.5158 -5.5158 -4.5281 -4.5281 -4.4861 -4.4861 -4.4833 -4.4833 6.3139 6.3139 11.6979 11.6979 11.8195 11.8195 11.8635 11.8635 12.8775 12.8775 12.9191 12.9191 16.4257 16.4257 16.4629 16.4629 16.6126 16.6126 17.8185 17.8185 18.0942 18.0942 19.8070 19.8070 21.2519 21.2519 k = 0.0673-0.0389 0.0550 ( 2701 PWs) bands (ev): -61.9834 -61.9834 -39.2932 -39.2932 -32.5974 -32.5974 -28.7020 -28.7020 -28.7020 -28.7020 -16.8672 -16.8672 -14.7742 -14.7742 -14.7733 -14.7733 -5.5188 -5.5188 -5.5158 -5.5158 -4.5283 -4.5283 -4.4864 -4.4863 -4.4831 -4.4831 6.3319 6.3319 11.6873 11.6873 11.8302 11.8302 11.8807 11.8807 12.8805 12.8805 12.9352 12.9352 16.3984 16.3984 16.4452 16.4452 16.5981 16.5981 17.7273 17.7273 18.0940 18.0940 19.8501 19.8501 21.2225 21.2225 k = 0.0769-0.0444 0.0628 ( 2701 PWs) bands (ev): -61.9834 -61.9834 -39.2931 -39.2931 -32.5975 -32.5975 -28.7020 -28.7020 -28.7020 -28.7020 -16.8673 -16.8673 -14.7745 -14.7745 -14.7733 -14.7733 -5.5193 -5.5193 -5.5158 -5.5158 -4.5286 -4.5286 -4.4867 -4.4867 -4.4830 -4.4830 6.3525 6.3525 11.6726 11.6726 11.8453 11.8453 11.9004 11.9004 12.8839 12.8839 12.9533 12.9533 16.3674 16.3674 16.4233 16.4233 16.5834 16.5834 17.6269 17.6269 18.0938 18.0938 19.8991 19.8991 21.1830 21.1830 k = 0.0865-0.0500 0.0707 ( 2701 PWs) bands (ev): -61.9834 -61.9834 -39.2931 -39.2931 -32.5975 -32.5975 -28.7020 -28.7020 -28.7020 -28.7020 -16.8675 -16.8675 -14.7748 -14.7748 -14.7734 -14.7734 -5.5198 -5.5198 -5.5159 -5.5159 -4.5290 -4.5290 -4.4870 -4.4870 -4.4829 -4.4829 6.3758 6.3758 11.6545 11.6545 11.8645 11.8645 11.9227 11.9227 12.8878 12.8878 12.9734 12.9734 16.3333 16.3333 16.3972 16.3972 16.5692 16.5692 17.5186 17.5186 18.0936 18.0936 19.9535 19.9535 21.1334 21.1334 k = 0.0962-0.0555 0.0785 ( 2701 PWs) bands (ev): -61.9834 -61.9834 -39.2931 -39.2931 -32.5975 -32.5975 -28.7020 -28.7020 -28.7020 -28.7020 -16.8676 -16.8676 -14.7752 -14.7752 -14.7734 -14.7734 -5.5203 -5.5203 -5.5160 -5.5160 -4.5294 -4.5294 -4.4873 -4.4873 -4.4829 -4.4829 6.4016 6.4016 11.6335 11.6335 11.8872 11.8872 11.9476 11.9476 12.8921 12.8921 12.9953 12.9953 16.2962 16.2962 16.3670 16.3670 16.5556 16.5556 17.4039 17.4039 18.0933 18.0933 20.0128 20.0128 21.0742 21.0742 k = 0.1058-0.0611 0.0864 ( 2701 PWs) bands (ev): -61.9834 -61.9834 -39.2931 -39.2931 -32.5975 -32.5975 -28.7021 -28.7021 -28.7020 -28.7020 -16.8678 -16.8678 -14.7756 -14.7756 -14.7735 -14.7735 -5.5208 -5.5208 -5.5161 -5.5161 -4.5298 -4.5298 -4.4876 -4.4876 -4.4828 -4.4828 6.4299 6.4299 11.6101 11.6101 11.9132 11.9132 11.9749 11.9749 12.8968 12.8968 13.0190 13.0190 16.2565 16.2565 16.3329 16.3329 16.5426 16.5426 17.2841 17.2841 18.0930 18.0930 20.0764 20.0764 21.0061 21.0061 k = 0.1154-0.0666 0.0942 ( 2701 PWs) bands (ev): -61.9834 -61.9834 -39.2930 -39.2930 -32.5975 -32.5975 -28.7021 -28.7021 -28.7020 -28.7020 -16.8679 -16.8679 -14.7760 -14.7760 -14.7735 -14.7735 -5.5214 -5.5214 -5.5163 -5.5163 -4.5303 -4.5303 -4.4879 -4.4879 -4.4828 -4.4828 6.4607 6.4607 11.5848 11.5848 11.9421 11.9421 12.0047 12.0047 12.9019 12.9019 13.0441 13.0441 16.2145 16.2145 16.2953 16.2953 16.5299 16.5299 17.1605 17.1605 18.0927 18.0927 20.1435 20.1435 20.9300 20.9300 k = 0.1250-0.0722 0.1021 ( 2701 PWs) bands (ev): -61.9834 -61.9834 -39.2930 -39.2930 -32.5975 -32.5975 -28.7021 -28.7021 -28.7021 -28.7021 -16.8681 -16.8681 -14.7764 -14.7764 -14.7736 -14.7736 -5.5220 -5.5220 -5.5166 -5.5166 -4.5308 -4.5308 -4.4882 -4.4882 -4.4828 -4.4828 6.4938 6.4938 11.5578 11.5578 11.9738 11.9738 12.0369 12.0369 12.9074 12.9074 13.0707 13.0707 16.1705 16.1705 16.2547 16.2547 16.5170 16.5170 17.0346 17.0346 18.0925 18.0925 20.2134 20.2134 20.8467 20.8467 k = 0.1346-0.0777 0.1099 ( 2693 PWs) bands (ev): -61.9834 -61.9834 -39.2929 -39.2929 -32.5975 -32.5975 -28.7021 -28.7021 -28.7021 -28.7021 -16.8683 -16.8683 -14.7769 -14.7769 -14.7736 -14.7736 -5.5225 -5.5225 -5.5167 -5.5167 -4.5313 -4.5313 -4.4885 -4.4885 -4.4827 -4.4827 6.5292 6.5292 11.5294 11.5294 12.0082 12.0082 12.0716 12.0716 12.9135 12.9135 13.0986 13.0986 16.1248 16.1248 16.2117 16.2117 16.5028 16.5028 16.9083 16.9083 18.0922 18.0922 20.2847 20.2847 20.7570 20.7570 k = 0.1442-0.0833 0.1178 ( 2693 PWs) bands (ev): -61.9834 -61.9834 -39.2928 -39.2928 -32.5975 -32.5975 -28.7021 -28.7021 -28.7021 -28.7021 -16.8685 -16.8685 -14.7773 -14.7773 -14.7737 -14.7737 -5.5231 -5.5231 -5.5170 -5.5170 -4.5318 -4.5318 -4.4888 -4.4888 -4.4827 -4.4827 6.5668 6.5668 11.4998 11.4998 12.0451 12.0451 12.1085 12.1085 12.9197 12.9197 13.1275 13.1275 16.0776 16.0776 16.1664 16.1664 16.4849 16.4849 16.7847 16.7847 18.0919 18.0919 20.3559 20.3559 20.6618 20.6618 k = 0.1538-0.0888 0.1256 ( 2681 PWs) bands (ev): -61.9833 -61.9833 -39.2926 -39.2926 -32.5975 -32.5975 -28.7021 -28.7021 -28.7021 -28.7021 -16.8687 -16.8687 -14.7778 -14.7778 -14.7738 -14.7738 -5.5237 -5.5236 -5.5172 -5.5172 -4.5324 -4.5324 -4.4889 -4.4889 -4.4826 -4.4826 6.6066 6.6066 11.4694 11.4694 12.0844 12.0844 12.1477 12.1477 12.9262 12.9262 13.1573 13.1573 16.0293 16.0293 16.1195 16.1195 16.4564 16.4564 16.6720 16.6720 18.0916 18.0916 20.4248 20.4248 20.5619 20.5619 k = 0.1635-0.0944 0.1335 ( 2694 PWs) bands (ev): -61.9834 -61.9834 -39.2928 -39.2928 -32.5975 -32.5975 -28.7022 -28.7022 -28.7022 -28.7022 -16.8689 -16.8689 -14.7783 -14.7783 -14.7738 -14.7738 -5.5244 -5.5244 -5.5177 -5.5177 -4.5331 -4.5331 -4.4894 -4.4894 -4.4828 -4.4828 6.6483 6.6483 11.4382 11.4382 12.1259 12.1259 12.1891 12.1891 12.9331 12.9331 13.1877 13.1877 15.9799 15.9799 16.0710 16.0710 16.4001 16.4001 16.5871 16.5871 18.0913 18.0913 20.4568 20.4568 20.4892 20.4892 k = 0.1731-0.0999 0.1413 ( 2694 PWs) bands (ev): -61.9834 -61.9834 -39.2927 -39.2927 -32.5975 -32.5975 -28.7022 -28.7022 -28.7022 -28.7022 -16.8691 -16.8691 -14.7788 -14.7788 -14.7739 -14.7739 -5.5251 -5.5251 -5.5180 -5.5180 -4.5338 -4.5338 -4.4896 -4.4896 -4.4829 -4.4829 6.6920 6.6920 11.4065 11.4065 12.1696 12.1696 12.2327 12.2327 12.9403 12.9403 13.2186 13.2186 15.9297 15.9297 16.0213 16.0213 16.3056 16.3056 16.5420 16.5420 18.0911 18.0911 20.3496 20.3496 20.4937 20.4937 k = 0.1827-0.1055 0.1492 ( 2678 PWs) bands (ev): -61.9833 -61.9833 -39.2924 -39.2924 -32.5975 -32.5975 -28.7022 -28.7022 -28.7022 -28.7022 -16.8693 -16.8693 -14.7793 -14.7793 -14.7740 -14.7740 -5.5256 -5.5256 -5.5182 -5.5182 -4.5342 -4.5342 -4.4898 -4.4898 -4.4828 -4.4828 6.7375 6.7375 11.3745 11.3745 12.2155 12.2155 12.2784 12.2784 12.9478 12.9478 13.2498 13.2498 15.8788 15.8788 15.9706 15.9706 16.1907 16.1907 16.5200 16.5200 18.0908 18.0908 20.2390 20.2390 20.3800 20.3800 k = 0.1923-0.1110 0.1570 ( 2694 PWs) bands (ev): -61.9833 -61.9833 -39.2926 -39.2926 -32.5976 -32.5976 -28.7023 -28.7023 -28.7022 -28.7022 -16.8695 -16.8695 -14.7799 -14.7799 -14.7741 -14.7741 -5.5264 -5.5264 -5.5189 -5.5189 -4.5351 -4.5351 -4.4902 -4.4902 -4.4831 -4.4831 6.7847 6.7847 11.3423 11.3423 12.2633 12.2633 12.3259 12.3259 12.9555 12.9555 13.2809 13.2809 15.8263 15.8263 15.9179 15.9179 16.0711 16.0712 16.5071 16.5071 18.0906 18.0906 20.1256 20.1256 20.2635 20.2635 k = 0.2019-0.1166 0.1649 ( 2694 PWs) bands (ev): -61.9833 -61.9833 -39.2926 -39.2926 -32.5976 -32.5976 -28.7024 -28.7024 -28.7023 -28.7023 -16.8697 -16.8697 -14.7804 -14.7804 -14.7742 -14.7742 -5.5271 -5.5271 -5.5193 -5.5193 -4.5358 -4.5358 -4.4905 -4.4905 -4.4832 -4.4832 6.8334 6.8334 11.3101 11.3101 12.3129 12.3129 12.3755 12.3755 12.9634 12.9634 13.3119 13.3119 15.7707 15.7707 15.8613 15.8614 15.9570 15.9570 16.4983 16.4983 18.0904 18.0904 20.0102 20.0102 20.1454 20.1454 k = 0.2115-0.1221 0.1727 ( 2694 PWs) bands (ev): -61.9833 -61.9833 -39.2925 -39.2925 -32.5976 -32.5976 -28.7024 -28.7024 -28.7023 -28.7023 -16.8699 -16.8699 -14.7809 -14.7809 -14.7743 -14.7743 -5.5278 -5.5278 -5.5198 -5.5198 -4.5366 -4.5366 -4.4907 -4.4907 -4.4833 -4.4833 6.8836 6.8836 11.2781 11.2781 12.3643 12.3643 12.4268 12.4268 12.9716 12.9716 13.3425 13.3425 15.7060 15.7060 15.7950 15.7950 15.8629 15.8629 16.4920 16.4920 18.0902 18.0902 19.8930 19.8930 20.0258 20.0258 k = 0.2212-0.1277 0.1806 ( 2682 PWs) bands (ev): -61.9833 -61.9833 -39.2923 -39.2923 -32.5976 -32.5976 -28.7025 -28.7025 -28.7023 -28.7023 -16.8701 -16.8701 -14.7813 -14.7813 -14.7743 -14.7743 -5.5284 -5.5283 -5.5201 -5.5201 -4.5371 -4.5371 -4.4909 -4.4909 -4.4834 -4.4834 6.9351 6.9351 11.2464 11.2464 12.4172 12.4172 12.4799 12.4799 12.9801 12.9801 13.3724 13.3724 15.6198 15.6198 15.7256 15.7256 15.7963 15.7963 16.4873 16.4873 18.0900 18.0900 19.7743 19.7743 19.9049 19.9049 k = 0.2308-0.1332 0.1884 ( 2678 PWs) bands (ev): -61.9833 -61.9833 -39.2922 -39.2922 -32.5976 -32.5976 -28.7025 -28.7025 -28.7023 -28.7023 -16.8703 -16.8703 -14.7818 -14.7818 -14.7744 -14.7744 -5.5290 -5.5290 -5.5206 -5.5205 -4.5379 -4.5379 -4.4911 -4.4911 -4.4835 -4.4835 6.9877 6.9877 11.2151 11.2151 12.4716 12.4716 12.5345 12.5345 12.9888 12.9888 13.4014 13.4014 15.5132 15.5132 15.6677 15.6677 15.7422 15.7422 16.4840 16.4840 18.0899 18.0899 19.6546 19.6546 19.7830 19.7830 k = 0.2404-0.1388 0.1963 ( 2682 PWs) bands (ev): -61.9833 -61.9833 -39.2922 -39.2922 -32.5977 -32.5977 -28.7026 -28.7026 -28.7024 -28.7024 -16.8705 -16.8705 -14.7823 -14.7823 -14.7745 -14.7745 -5.5297 -5.5297 -5.5211 -5.5211 -4.5386 -4.5386 -4.4914 -4.4914 -4.4838 -4.4838 7.0413 7.0413 11.1844 11.1844 12.5272 12.5272 12.5905 12.5905 12.9977 12.9977 13.4289 13.4289 15.3989 15.3989 15.6177 15.6177 15.6926 15.6926 16.4817 16.4817 18.0897 18.0897 19.5339 19.5339 19.6603 19.6603 k = 0.2500-0.1443 0.2041 ( 2682 PWs) bands (ev): -61.9833 -61.9833 -39.2922 -39.2922 -32.5977 -32.5977 -28.7027 -28.7027 -28.7024 -28.7024 -16.8707 -16.8707 -14.7827 -14.7827 -14.7746 -14.7746 -5.5304 -5.5304 -5.5216 -5.5216 -4.5394 -4.5394 -4.4916 -4.4916 -4.4840 -4.4840 7.0957 7.0957 11.1544 11.1544 12.5838 12.5838 12.6476 12.6476 13.0069 13.0069 13.4552 13.4552 15.2834 15.2834 15.5719 15.5719 15.6455 15.6455 16.4805 16.4805 18.0896 18.0896 19.4127 19.4127 19.5370 19.5370 k = 0.2596-0.1499 0.2120 ( 2682 PWs) bands (ev): -61.9833 -61.9833 -39.2921 -39.2921 -32.5977 -32.5977 -28.7027 -28.7027 -28.7024 -28.7024 -16.8709 -16.8709 -14.7831 -14.7831 -14.7747 -14.7747 -5.5311 -5.5311 -5.5222 -5.5222 -4.5401 -4.5401 -4.4918 -4.4918 -4.4842 -4.4842 7.1507 7.1507 11.1253 11.1253 12.6413 12.6413 12.7058 12.7058 13.0165 13.0165 13.4797 13.4797 15.1692 15.1692 15.5293 15.5293 15.6005 15.6005 16.4803 16.4803 18.0895 18.0895 19.2910 19.2910 19.4132 19.4132 k = 0.2692-0.1554 0.2198 ( 2682 PWs) bands (ev): -61.9833 -61.9833 -39.2921 -39.2921 -32.5978 -32.5978 -28.7028 -28.7028 -28.7024 -28.7024 -16.8710 -16.8710 -14.7836 -14.7836 -14.7747 -14.7747 -5.5318 -5.5318 -5.5227 -5.5227 -4.5409 -4.5409 -4.4920 -4.4920 -4.4844 -4.4844 7.2063 7.2063 11.0971 11.0971 12.6993 12.6993 12.7645 12.7645 13.0267 13.0267 13.5024 13.5024 15.0573 15.0573 15.4893 15.4893 15.5575 15.5575 16.4811 16.4811 18.0894 18.0894 19.1693 19.1693 19.2893 19.2893 k = 0.2788-0.1610 0.2277 ( 2666 PWs) bands (ev): -61.9832 -61.9832 -39.2918 -39.2918 -32.5978 -32.5978 -28.7029 -28.7029 -28.7025 -28.7025 -16.8711 -16.8711 -14.7839 -14.7839 -14.7748 -14.7748 -5.5323 -5.5323 -5.5231 -5.5231 -4.5415 -4.5415 -4.4921 -4.4921 -4.4845 -4.4845 7.2621 7.2621 11.0700 11.0700 12.7577 12.7577 12.8234 12.8234 13.0377 13.0377 13.5229 13.5229 14.9484 14.9484 15.4521 15.4521 15.5166 15.5166 16.4829 16.4829 18.0894 18.0894 19.0476 19.0476 19.1655 19.1655 k = 0.2885-0.1665 0.2355 ( 2662 PWs) bands (ev): -61.9832 -61.9832 -39.2917 -39.2917 -32.5978 -32.5978 -28.7029 -28.7029 -28.7025 -28.7025 -16.8713 -16.8713 -14.7843 -14.7843 -14.7749 -14.7749 -5.5329 -5.5329 -5.5236 -5.5236 -4.5422 -4.5422 -4.4922 -4.4922 -4.4846 -4.4846 7.3179 7.3179 11.0439 11.0439 12.8159 12.8159 12.8815 12.8815 13.0505 13.0505 13.5411 13.5411 14.8429 14.8429 15.4178 15.4178 15.4781 15.4781 16.4855 16.4855 18.0893 18.0893 18.9262 18.9262 19.0418 19.0418 k = 0.2981-0.1721 0.2434 ( 2670 PWs) bands (ev): -61.9833 -61.9833 -39.2918 -39.2918 -32.5978 -32.5978 -28.7030 -28.7030 -28.7025 -28.7025 -16.8715 -16.8715 -14.7846 -14.7846 -14.7750 -14.7750 -5.5336 -5.5336 -5.5242 -5.5242 -4.5430 -4.5430 -4.4924 -4.4924 -4.4849 -4.4849 7.3736 7.3736 11.0191 11.0191 12.8733 12.8733 12.9371 12.9371 13.0664 13.0664 13.5569 13.5569 14.7410 14.7410 15.3864 15.3864 15.4420 15.4420 16.4890 16.4890 18.0891 18.0891 18.8051 18.8051 18.9184 18.9184 k = 0.3077-0.1776 0.2512 ( 2666 PWs) bands (ev): -61.9832 -61.9832 -39.2917 -39.2917 -32.5978 -32.5978 -28.7031 -28.7031 -28.7025 -28.7025 -16.8716 -16.8716 -14.7850 -14.7850 -14.7750 -14.7750 -5.5342 -5.5342 -5.5247 -5.5247 -4.5438 -4.5438 -4.4925 -4.4925 -4.4851 -4.4851 7.4290 7.4290 10.9956 10.9956 12.9290 12.9290 12.9871 12.9871 13.0894 13.0894 13.5702 13.5702 14.6430 14.6430 15.3583 15.3583 15.4086 15.4086 16.4934 16.4934 18.0889 18.0889 18.6848 18.6848 18.7958 18.7958 k = 0.3173-0.1832 0.2591 ( 2678 PWs) bands (ev): -61.9833 -61.9833 -39.2918 -39.2918 -32.5979 -32.5979 -28.7032 -28.7032 -28.7026 -28.7026 -16.8717 -16.8717 -14.7853 -14.7853 -14.7751 -14.7751 -5.5349 -5.5349 -5.5254 -5.5254 -4.5445 -4.5445 -4.4928 -4.4928 -4.4855 -4.4855 7.4838 7.4838 10.9735 10.9735 12.9801 12.9801 13.0285 13.0285 13.1244 13.1244 13.5808 13.5808 14.5491 14.5491 15.3336 15.3336 15.3780 15.3780 16.4985 16.4985 18.0884 18.0884 18.5654 18.5654 18.6741 18.6741 k = 0.3269-0.1887 0.2669 ( 2678 PWs) bands (ev): -61.9833 -61.9833 -39.2917 -39.2917 -32.5979 -32.5979 -28.7033 -28.7033 -28.7026 -28.7026 -16.8719 -16.8719 -14.7856 -14.7856 -14.7752 -14.7752 -5.5355 -5.5355 -5.5260 -5.5260 -4.5453 -4.5453 -4.4930 -4.4930 -4.4857 -4.4857 7.5378 7.5378 10.9528 10.9528 13.0189 13.0189 13.0683 13.0683 13.1713 13.1713 13.5890 13.5890 14.4593 14.4593 15.3126 15.3126 15.3507 15.3507 16.5043 16.5043 18.0877 18.0877 18.4472 18.4472 18.5538 18.5538 k = 0.3365-0.1943 0.2748 ( 2682 PWs) bands (ev): -61.9833 -61.9833 -39.2917 -39.2917 -32.5979 -32.5979 -28.7034 -28.7034 -28.7026 -28.7026 -16.8720 -16.8720 -14.7859 -14.7859 -14.7753 -14.7753 -5.5361 -5.5361 -5.5266 -5.5266 -4.5460 -4.5460 -4.4931 -4.4931 -4.4859 -4.4859 7.5908 7.5908 10.9336 10.9336 13.0418 13.0418 13.1150 13.1150 13.2246 13.2246 13.5949 13.5949 14.3740 14.3740 15.2954 15.2954 15.3266 15.3266 16.5108 16.5108 18.0863 18.0863 18.3303 18.3303 18.4352 18.4352 k = 0.3462-0.1999 0.2826 ( 2682 PWs) bands (ev): -61.9833 -61.9833 -39.2917 -39.2917 -32.5980 -32.5980 -28.7034 -28.7034 -28.7026 -28.7026 -16.8721 -16.8721 -14.7861 -14.7861 -14.7754 -14.7754 -5.5366 -5.5366 -5.5271 -5.5271 -4.5467 -4.5467 -4.4932 -4.4932 -4.4861 -4.4861 7.6424 7.6424 10.9158 10.9158 13.0563 13.0563 13.1644 13.1644 13.2799 13.2799 13.5987 13.5987 14.2932 14.2932 15.2824 15.2824 15.3063 15.3063 16.5177 16.5177 18.0832 18.0832 18.2153 18.2153 18.3198 18.3198 k = 0.3558-0.2054 0.2905 ( 2670 PWs) bands (ev): -61.9832 -61.9832 -39.2915 -39.2915 -32.5980 -32.5980 -28.7035 -28.7035 -28.7027 -28.7027 -16.8722 -16.8722 -14.7863 -14.7863 -14.7754 -14.7754 -5.5371 -5.5371 -5.5274 -5.5274 -4.5472 -4.5472 -4.4931 -4.4931 -4.4863 -4.4863 7.6925 7.6925 10.8996 10.8996 13.0671 13.0671 13.2129 13.2129 13.3349 13.3349 13.6010 13.6010 14.2171 14.2171 15.2735 15.2735 15.2900 15.2900 16.5250 16.5250 18.0728 18.0728 18.1040 18.1040 18.2116 18.2116 k = 0.3654-0.2110 0.2983 ( 2666 PWs) bands (ev): -61.9832 -61.9832 -39.2914 -39.2914 -32.5980 -32.5980 -28.7036 -28.7036 -28.7027 -28.7027 -16.8722 -16.8722 -14.7865 -14.7865 -14.7755 -14.7755 -5.5376 -5.5376 -5.5278 -5.5278 -4.5477 -4.5477 -4.4932 -4.4932 -4.4865 -4.4865 7.7409 7.7409 10.8850 10.8850 13.0760 13.0760 13.2588 13.2588 13.3880 13.3880 13.6024 13.6025 14.1457 14.1457 15.2683 15.2683 15.2784 15.2784 16.5326 16.5326 17.9890 17.9890 18.0406 18.0406 18.1333 18.1333 k = 0.3750-0.2165 0.3062 ( 2674 PWs) bands (ev): -61.9832 -61.9832 -39.2915 -39.2915 -32.5980 -32.5980 -28.7037 -28.7037 -28.7027 -28.7027 -16.8723 -16.8723 -14.7867 -14.7867 -14.7755 -14.7755 -5.5381 -5.5381 -5.5284 -5.5284 -4.5484 -4.5484 -4.4933 -4.4933 -4.4868 -4.4868 7.7872 7.7872 10.8718 10.8718 13.0837 13.0837 13.3010 13.3010 13.4377 13.4377 13.6043 13.6043 14.0790 14.0790 15.2646 15.2646 15.2738 15.2738 16.5402 16.5402 17.8812 17.8812 17.9517 17.9517 18.1094 18.1094 k = 0.3846-0.2221 0.3140 ( 2674 PWs) bands (ev): -61.9832 -61.9832 -39.2914 -39.2914 -32.5981 -32.5981 -28.7037 -28.7037 -28.7027 -28.7027 -16.8724 -16.8724 -14.7869 -14.7869 -14.7756 -14.7756 -5.5385 -5.5385 -5.5288 -5.5288 -4.5489 -4.5489 -4.4934 -4.4934 -4.4870 -4.4870 7.8313 7.8313 10.8601 10.8601 13.0906 13.0906 13.3387 13.3387 13.4823 13.4823 13.6087 13.6087 14.0173 14.0173 15.2617 15.2617 15.2773 15.2773 16.5479 16.5479 17.7759 17.7759 17.8483 17.8483 18.1035 18.1035 k = 0.3942-0.2276 0.3219 ( 2674 PWs) bands (ev): -61.9832 -61.9832 -39.2914 -39.2914 -32.5981 -32.5981 -28.7038 -28.7038 -28.7027 -28.7027 -16.8725 -16.8725 -14.7870 -14.7870 -14.7757 -14.7757 -5.5390 -5.5390 -5.5292 -5.5292 -4.5495 -4.5495 -4.4935 -4.4935 -4.4872 -4.4872 7.8729 7.8729 10.8499 10.8499 13.0967 13.0967 13.3706 13.3706 13.5189 13.5189 13.6191 13.6191 13.9606 13.9606 15.2619 15.2619 15.2861 15.2861 16.5554 16.5554 17.6742 17.6742 17.7446 17.7446 18.1013 18.1013 k = 0.4038-0.2332 0.3297 ( 2674 PWs) bands (ev): -61.9832 -61.9832 -39.2913 -39.2913 -32.5981 -32.5981 -28.7039 -28.7039 -28.7028 -28.7028 -16.8725 -16.8725 -14.7872 -14.7872 -14.7757 -14.7757 -5.5393 -5.5393 -5.5296 -5.5296 -4.5499 -4.5499 -4.4935 -4.4935 -4.4874 -4.4874 7.9117 7.9117 10.8410 10.8410 13.1021 13.1021 13.3954 13.3954 13.5453 13.5453 13.6385 13.6385 13.9090 13.9090 15.2659 15.2659 15.2995 15.2995 16.5628 16.5628 17.5765 17.5765 17.6434 17.6434 18.1003 18.1003 k = 0.4135-0.2387 0.3376 ( 2674 PWs) bands (ev): -61.9832 -61.9832 -39.2913 -39.2913 -32.5981 -32.5981 -28.7039 -28.7039 -28.7028 -28.7028 -16.8726 -16.8726 -14.7873 -14.7873 -14.7757 -14.7757 -5.5397 -5.5397 -5.5299 -5.5299 -4.5503 -4.5503 -4.4936 -4.4936 -4.4876 -4.4876 7.9475 7.9475 10.8334 10.8334 13.1070 13.1070 13.4125 13.4125 13.5637 13.5637 13.6651 13.6651 13.8626 13.8626 15.2736 15.2736 15.3166 15.3166 16.5697 16.5697 17.4836 17.4836 17.5463 17.5463 18.0998 18.0998 k = 0.4231-0.2443 0.3454 ( 2674 PWs) bands (ev): -61.9832 -61.9832 -39.2913 -39.2913 -32.5982 -32.5982 -28.7040 -28.7040 -28.7028 -28.7028 -16.8726 -16.8726 -14.7874 -14.7874 -14.7758 -14.7758 -5.5400 -5.5400 -5.5302 -5.5302 -4.5507 -4.5507 -4.4936 -4.4936 -4.4877 -4.4877 7.9802 7.9802 10.8270 10.8270 13.1114 13.1114 13.4220 13.4220 13.5791 13.5791 13.6936 13.6936 13.8220 13.8220 15.2846 15.2846 15.3368 15.3368 16.5761 16.5761 17.3963 17.3963 17.4540 17.4540 18.0996 18.0996 k = 0.4327-0.2498 0.3533 ( 2674 PWs) bands (ev): -61.9832 -61.9832 -39.2913 -39.2913 -32.5982 -32.5982 -28.7040 -28.7040 -28.7028 -28.7028 -16.8726 -16.8726 -14.7874 -14.7874 -14.7758 -14.7758 -5.5403 -5.5403 -5.5305 -5.5305 -4.5511 -4.5511 -4.4936 -4.4936 -4.4879 -4.4879 8.0095 8.0095 10.8217 10.8217 13.1151 13.1151 13.4253 13.4253 13.5936 13.5936 13.7188 13.7188 13.7886 13.7886 15.2984 15.2984 15.3594 15.3594 16.5817 16.5817 17.3156 17.3156 17.3677 17.3677 18.0995 18.0995 k = 0.4423-0.2554 0.3611 ( 2690 PWs) bands (ev): -61.9833 -61.9833 -39.2915 -39.2915 -32.5982 -32.5982 -28.7041 -28.7041 -28.7028 -28.7028 -16.8727 -16.8727 -14.7875 -14.7875 -14.7759 -14.7759 -5.5408 -5.5408 -5.5308 -5.5308 -4.5515 -4.5515 -4.4937 -4.4937 -4.4882 -4.4882 8.0353 8.0353 10.8174 10.8174 13.1184 13.1184 13.4243 13.4243 13.6073 13.6074 13.7299 13.7299 13.7716 13.7716 15.3140 15.3140 15.3832 15.3832 16.5868 16.5868 17.2423 17.2423 17.2884 17.2884 18.0993 18.0993 k = 0.4519-0.2609 0.3690 ( 2698 PWs) bands (ev): -61.9833 -61.9833 -39.2916 -39.2916 -32.5982 -32.5982 -28.7041 -28.7041 -28.7028 -28.7028 -16.8728 -16.8728 -14.7876 -14.7876 -14.7760 -14.7760 -5.5411 -5.5411 -5.5312 -5.5312 -4.5519 -4.5519 -4.4938 -4.4938 -4.4884 -4.4884 8.0574 8.0574 10.8139 10.8139 13.1211 13.1211 13.4210 13.4210 13.6195 13.6195 13.7161 13.7161 13.7813 13.7813 15.3304 15.3304 15.4070 15.4070 16.5912 16.5912 17.1777 17.1777 17.2172 17.2172 18.0993 18.0993 k = 0.4615-0.2665 0.3768 ( 2698 PWs) bands (ev): -61.9833 -61.9833 -39.2915 -39.2915 -32.5982 -32.5982 -28.7042 -28.7042 -28.7028 -28.7028 -16.8728 -16.8728 -14.7877 -14.7877 -14.7760 -14.7760 -5.5412 -5.5412 -5.5313 -5.5313 -4.5521 -4.5521 -4.4939 -4.4939 -4.4885 -4.4885 8.0757 8.0757 10.8113 10.8113 13.1233 13.1233 13.4168 13.4168 13.6292 13.6292 13.6982 13.6982 13.7968 13.7968 15.3464 15.3464 15.4294 15.4294 16.5948 16.5948 17.1232 17.1232 17.1555 17.1555 18.0994 18.0994 k = 0.4712-0.2720 0.3847 ( 2698 PWs) bands (ev): -61.9833 -61.9833 -39.2915 -39.2915 -32.5982 -32.5982 -28.7042 -28.7042 -28.7029 -28.7029 -16.8728 -16.8728 -14.7877 -14.7877 -14.7760 -14.7760 -5.5414 -5.5414 -5.5314 -5.5314 -4.5523 -4.5523 -4.4937 -4.4937 -4.4887 -4.4887 8.0900 8.0900 10.8095 10.8095 13.1250 13.1250 13.4126 13.4126 13.6356 13.6356 13.6846 13.6846 13.8100 13.8100 15.3606 15.3606 15.4489 15.4489 16.5975 16.5975 17.0799 17.0799 17.1047 17.1047 18.0993 18.0993 k = 0.4808-0.2776 0.3925 ( 2698 PWs) bands (ev): -61.9833 -61.9833 -39.2915 -39.2915 -32.5983 -32.5983 -28.7042 -28.7042 -28.7029 -28.7029 -16.8728 -16.8728 -14.7877 -14.7877 -14.7760 -14.7760 -5.5415 -5.5415 -5.5315 -5.5315 -4.5524 -4.5524 -4.4937 -4.4937 -4.4887 -4.4887 8.1003 8.1003 10.8081 10.8081 13.1263 13.1263 13.4092 13.4092 13.6383 13.6383 13.6766 13.6766 13.8197 13.8197 15.3719 15.3719 15.4642 15.4642 16.5995 16.5995 17.0490 17.0490 17.0661 17.0661 18.0994 18.0994 k = 0.4904-0.2831 0.4004 ( 2698 PWs) bands (ev): -61.9833 -61.9833 -39.2915 -39.2915 -32.5983 -32.5983 -28.7042 -28.7042 -28.7029 -28.7029 -16.8728 -16.8728 -14.7877 -14.7877 -14.7760 -14.7760 -5.5416 -5.5416 -5.5316 -5.5316 -4.5525 -4.5525 -4.4937 -4.4937 -4.4888 -4.4888 8.1065 8.1065 10.8074 10.8074 13.1270 13.1270 13.4070 13.4070 13.6383 13.6383 13.6734 13.6734 13.8256 13.8256 15.3792 15.3792 15.4739 15.4739 16.6007 16.6007 17.0315 17.0315 17.0409 17.0409 18.0994 18.0994 k = 0.5000-0.2887 0.4082 ( 2698 PWs) bands (ev): -61.9833 -61.9833 -39.2915 -39.2915 -32.5983 -32.5983 -28.7042 -28.7042 -28.7029 -28.7029 -16.8728 -16.8728 -14.7877 -14.7877 -14.7760 -14.7760 -5.5416 -5.5416 -5.5316 -5.5316 -4.5525 -4.5525 -4.4937 -4.4937 -4.4888 -4.4888 8.1086 8.1086 10.8071 10.8071 13.1273 13.1273 13.4062 13.4062 13.6379 13.6379 13.6727 13.6727 13.8275 13.8275 15.3817 15.3817 15.4772 15.4772 16.6011 16.6011 17.0267 17.0267 17.0313 17.0313 18.0994 18.0994 k = 0.5000-0.2887 0.4082 ( 2698 PWs) bands (ev): -61.9833 -61.9833 -39.2915 -39.2915 -32.5983 -32.5983 -28.7042 -28.7042 -28.7029 -28.7029 -16.8728 -16.8728 -14.7877 -14.7877 -14.7760 -14.7760 -5.5416 -5.5416 -5.5316 -5.5316 -4.5525 -4.5525 -4.4937 -4.4937 -4.4888 -4.4888 8.1086 8.1086 10.8071 10.8071 13.1273 13.1273 13.4062 13.4062 13.6379 13.6379 13.6727 13.6727 13.8275 13.8275 15.3817 15.3817 15.4772 15.4772 16.6011 16.6011 17.0267 17.0267 17.0313 17.0313 18.0994 18.0994 k = 0.5000-0.2776 0.4161 ( 2698 PWs) bands (ev): -61.9833 -61.9833 -39.2915 -39.2915 -32.5983 -32.5983 -28.7042 -28.7042 -28.7029 -28.7029 -16.8729 -16.8728 -14.7878 -14.7877 -14.7761 -14.7760 -5.5418 -5.5414 -5.5320 -5.5312 -4.5525 -4.5524 -4.4941 -4.4934 -4.4889 -4.4886 8.1080 8.1093 10.8088 10.8094 13.1269 13.1295 13.3846 13.4204 13.6193 13.6239 13.6701 13.7034 13.8236 13.8405 15.3756 15.3855 15.4717 15.4801 16.5955 16.6014 17.0159 17.0242 17.0307 17.0364 18.1030 18.1061 k = 0.5000-0.2665 0.4240 ( 2698 PWs) bands (ev): -61.9833 -61.9833 -39.2915 -39.2915 -32.5983 -32.5982 -28.7042 -28.7042 -28.7029 -28.7029 -16.8729 -16.8728 -14.7878 -14.7877 -14.7761 -14.7761 -5.5420 -5.5412 -5.5324 -5.5308 -4.5526 -4.5524 -4.4945 -4.4931 -4.4891 -4.4885 8.1077 8.1102 10.8144 10.8157 13.1284 13.1335 13.3574 13.4250 13.5910 13.5939 13.6827 13.7376 13.8303 13.8599 15.3671 15.3871 15.4634 15.4805 16.5851 16.5962 16.9952 17.0065 17.0320 17.0480 18.1164 18.1225 k = 0.5000-0.2554 0.4318 ( 2686 PWs) bands (ev): -61.9832 -61.9832 -39.2914 -39.2913 -32.5983 -32.5982 -28.7042 -28.7042 -28.7029 -28.7028 -16.8729 -16.8727 -14.7877 -14.7876 -14.7762 -14.7761 -5.5421 -5.5408 -5.5328 -5.5303 -4.5525 -4.5522 -4.4948 -4.4927 -4.4890 -4.4881 8.1076 8.1113 10.8240 10.8260 13.1315 13.1396 13.3258 13.4182 13.5576 13.5663 13.6949 13.7717 13.8467 13.8835 15.3559 15.3866 15.4523 15.4788 16.5707 16.5859 16.9636 16.9781 17.0377 17.0624 18.1381 18.1466 k = 0.5000-0.2443 0.4397 ( 2682 PWs) bands (ev): -61.9832 -61.9832 -39.2913 -39.2913 -32.5983 -32.5982 -28.7042 -28.7042 -28.7029 -28.7028 -16.8730 -16.8727 -14.7877 -14.7875 -14.7763 -14.7761 -5.5422 -5.5405 -5.5332 -5.5299 -4.5525 -4.5521 -4.4951 -4.4924 -4.4891 -4.4879 8.1076 8.1126 10.8374 10.8401 13.1360 13.1475 13.2908 13.3992 13.5259 13.5379 13.7078 13.8049 13.8702 13.9100 15.3416 15.3836 15.4383 15.4751 16.5533 16.5712 16.9234 16.9411 17.0472 17.0790 18.1652 18.1758 k = 0.5000-0.2332 0.4475 ( 2682 PWs) bands (ev): -61.9832 -61.9832 -39.2913 -39.2913 -32.5983 -32.5982 -28.7042 -28.7041 -28.7029 -28.7028 -16.8730 -16.8727 -14.7877 -14.7874 -14.7764 -14.7762 -5.5423 -5.5403 -5.5336 -5.5295 -4.5525 -4.5520 -4.4955 -4.4922 -4.4892 -4.4877 8.1079 8.1141 10.8548 10.8582 13.1415 13.1574 13.2531 13.3691 13.4965 13.5096 13.7222 13.8369 13.8982 13.9383 15.3241 15.3776 15.4220 15.4695 16.5336 16.5530 16.8771 16.8979 17.0594 17.0970 18.1954 18.2075 k = 0.5000-0.2221 0.4554 ( 2678 PWs) bands (ev): -61.9832 -61.9832 -39.2913 -39.2912 -32.5983 -32.5982 -28.7042 -28.7041 -28.7029 -28.7028 -16.8731 -16.8726 -14.7876 -14.7873 -14.7765 -14.7764 -5.5425 -5.5400 -5.5340 -5.5291 -4.5525 -4.5519 -4.4959 -4.4919 -4.4892 -4.4874 8.1083 8.1157 10.8760 10.8802 13.1468 13.1692 13.2140 13.3302 13.4690 13.4821 13.7382 13.8674 13.9291 13.9681 15.3029 15.3671 15.4046 15.4624 16.5125 16.5323 16.8270 16.8508 17.0736 17.1158 18.2263 18.2394 k = 0.5000-0.2110 0.4632 ( 2684 PWs) bands (ev): -61.9832 -61.9832 -39.2913 -39.2913 -32.5983 -32.5982 -28.7042 -28.7041 -28.7029 -28.7028 -16.8732 -16.8727 -14.7876 -14.7872 -14.7767 -14.7765 -5.5427 -5.5399 -5.5345 -5.5288 -4.5527 -4.5519 -4.4963 -4.4918 -4.4894 -4.4873 8.1089 8.1174 10.9009 10.9059 13.1438 13.1812 13.1827 13.2848 13.4425 13.4561 13.7549 13.8962 13.9618 13.9990 15.2780 15.3496 15.3886 15.4538 16.4907 16.5097 16.7751 16.8017 17.0890 17.1348 18.2560 18.2696 k = 0.5000-0.1999 0.4711 ( 2684 PWs) bands (ev): -61.9832 -61.9832 -39.2914 -39.2913 -32.5983 -32.5982 -28.7042 -28.7041 -28.7029 -28.7028 -16.8732 -16.8727 -14.7875 -14.7871 -14.7769 -14.7767 -5.5428 -5.5396 -5.5349 -5.5285 -4.5527 -4.5518 -4.4967 -4.4917 -4.4895 -4.4870 8.1096 8.1193 10.9296 10.9354 13.1114 13.1755 13.1979 13.2346 13.4169 13.4326 13.7718 13.9231 13.9959 14.0310 15.2490 15.3243 15.3747 15.4438 16.4687 16.4862 16.7231 16.7525 17.1050 17.1537 18.2830 18.2966 k = 0.5000-0.1887 0.4789 ( 2688 PWs) bands (ev): -61.9833 -61.9832 -39.2914 -39.2914 -32.5983 -32.5982 -28.7042 -28.7040 -28.7029 -28.7028 -16.8733 -16.8727 -14.7875 -14.7870 -14.7772 -14.7769 -5.5430 -5.5394 -5.5354 -5.5282 -4.5527 -4.5518 -4.4971 -4.4916 -4.4896 -4.4868 8.1104 8.1212 10.9619 10.9686 13.0650 13.1802 13.1805 13.2152 13.3922 13.4124 13.7883 13.9480 14.0310 14.0639 15.2161 15.2927 15.3613 15.4325 16.4470 16.4623 16.6722 16.7044 17.1210 17.1721 18.3067 18.3199 k = 0.5000-0.1776 0.4868 ( 2688 PWs) bands (ev): -61.9833 -61.9832 -39.2914 -39.2914 -32.5983 -32.5982 -28.7042 -28.7040 -28.7029 -28.7028 -16.8734 -16.8727 -14.7874 -14.7869 -14.7774 -14.7771 -5.5431 -5.5392 -5.5358 -5.5279 -4.5527 -4.5517 -4.4975 -4.4915 -4.4897 -4.4865 8.1114 8.1232 10.9977 11.0054 13.0143 13.1231 13.1856 13.2333 13.3688 13.3970 13.8041 13.9708 14.0668 14.0975 15.1793 15.2565 15.3472 15.4200 16.4260 16.4386 16.6234 16.6585 17.1368 17.1898 18.3267 18.3392 k = 0.5000-0.1665 0.4946 ( 2684 PWs) bands (ev): -61.9832 -61.9832 -39.2914 -39.2913 -32.5983 -32.5981 -28.7042 -28.7040 -28.7029 -28.7028 -16.8735 -16.8727 -14.7873 -14.7867 -14.7776 -14.7773 -5.5431 -5.5389 -5.5362 -5.5276 -4.5527 -4.5516 -4.4978 -4.4913 -4.4897 -4.4862 8.1124 8.1253 11.0369 11.0457 12.9607 13.0631 13.1881 13.2522 13.3473 13.3878 13.8187 13.9915 14.1032 14.1316 15.1389 15.2164 15.3317 15.4063 16.4059 16.4154 16.5776 16.6154 17.1521 17.2065 18.3434 18.3549 k = 0.5000-0.1554 0.5025 ( 2680 PWs) bands (ev): -61.9832 -61.9832 -39.2913 -39.2913 -32.5983 -32.5981 -28.7042 -28.7040 -28.7029 -28.7028 -16.8735 -16.8727 -14.7872 -14.7865 -14.7779 -14.7776 -5.5431 -5.5386 -5.5366 -5.5273 -4.5527 -4.5515 -4.4982 -4.4912 -4.4898 -4.4860 8.1136 8.1274 11.0795 11.0894 12.9046 13.0007 13.1866 13.2690 13.3304 13.3858 13.8321 14.0101 14.1399 14.1661 15.0952 15.1732 15.3147 15.3914 16.3870 16.3931 16.5352 16.5755 17.1665 17.2221 18.3567 18.3672 k = 0.5000-0.1443 0.5103 ( 2686 PWs) bands (ev): -61.9832 -61.9832 -39.2914 -39.2914 -32.5983 -32.5981 -28.7042 -28.7039 -28.7029 -28.7028 -16.8736 -16.8728 -14.7871 -14.7864 -14.7782 -14.7778 -5.5432 -5.5385 -5.5371 -5.5272 -4.5527 -4.5514 -4.4986 -4.4913 -4.4899 -4.4858 8.1147 8.1295 11.1252 11.1363 12.8462 12.9360 13.1807 13.2751 13.3268 13.3912 13.8440 14.0268 14.1768 14.2005 15.0487 15.1276 15.2960 15.3754 16.3695 16.3718 16.4967 16.5393 17.1800 17.2366 18.3673 18.3766 k = 0.5000-0.1332 0.5182 ( 2676 PWs) bands (ev): -61.9832 -61.9832 -39.2913 -39.2912 -32.5982 -32.5981 -28.7042 -28.7039 -28.7028 -28.7028 -16.8737 -16.8728 -14.7869 -14.7862 -14.7784 -14.7781 -5.5431 -5.5381 -5.5374 -5.5269 -4.5527 -4.5513 -4.4988 -4.4911 -4.4899 -4.4854 8.1159 8.1316 11.1740 11.1865 12.7857 12.8692 13.1714 13.2653 13.3419 13.4033 13.8543 14.0415 14.2137 14.2349 15.0002 15.0803 15.2756 15.3583 16.3517 16.3536 16.4621 16.5067 17.1926 17.2499 18.3755 18.3838 k = 0.5000-0.1221 0.5260 ( 2678 PWs) bands (ev): -61.9832 -61.9832 -39.2913 -39.2913 -32.5982 -32.5981 -28.7042 -28.7039 -28.7028 -28.7028 -16.8737 -16.8728 -14.7868 -14.7860 -14.7788 -14.7784 -5.5431 -5.5380 -5.5378 -5.5266 -4.5527 -4.5512 -4.4990 -4.4912 -4.4901 -4.4851 8.1171 8.1337 11.2257 11.2397 12.7231 12.8006 13.1597 13.2496 13.3652 13.4204 13.8629 14.0541 14.2504 14.2688 14.9504 15.0320 15.2538 15.3404 16.3329 16.3391 16.4315 16.4777 17.2040 17.2620 18.3818 18.3891 k = 0.5000-0.1110 0.5339 ( 2676 PWs) bands (ev): -61.9832 -61.9832 -39.2913 -39.2912 -32.5982 -32.5981 -28.7041 -28.7038 -28.7028 -28.7028 -16.8738 -16.8728 -14.7866 -14.7858 -14.7790 -14.7787 -5.5431 -5.5381 -5.5378 -5.5264 -4.5526 -4.5511 -4.4992 -4.4912 -4.4902 -4.4849 8.1183 8.1356 11.2802 11.2958 12.6587 12.7303 13.1470 13.2334 13.3916 13.4414 13.8696 14.0647 14.2867 14.3020 14.9000 14.9836 15.2307 15.3217 16.3153 16.3261 16.4050 16.4522 17.2143 17.2728 18.3867 18.3929 k = 0.5000-0.0999 0.5417 ( 2680 PWs) bands (ev): -61.9832 -61.9832 -39.2914 -39.2913 -32.5982 -32.5981 -28.7041 -28.7038 -28.7028 -28.7028 -16.8739 -16.8729 -14.7865 -14.7856 -14.7793 -14.7789 -5.5431 -5.5386 -5.5377 -5.5263 -4.5527 -4.5511 -4.4995 -4.4913 -4.4903 -4.4847 8.1195 8.1375 11.3371 11.3546 12.5927 12.6586 13.1340 13.2178 13.4194 13.4651 13.8744 14.0732 14.3224 14.3343 14.8501 14.9361 15.2064 15.3024 16.2989 16.3147 16.3822 16.4300 17.2235 17.2824 18.3902 18.3956 k = 0.5000-0.0888 0.5496 ( 2678 PWs) bands (ev): -61.9832 -61.9832 -39.2913 -39.2913 -32.5982 -32.5981 -28.7041 -28.7038 -28.7028 -28.7028 -16.8739 -16.8729 -14.7863 -14.7855 -14.7796 -14.7792 -5.5430 -5.5389 -5.5375 -5.5261 -4.5527 -4.5511 -4.4997 -4.4912 -4.4903 -4.4845 8.1206 8.1392 11.3965 11.4160 12.5253 12.5856 13.1215 13.2035 13.4481 13.4906 13.8772 14.0797 14.3571 14.3653 14.8017 14.8903 15.1816 15.2830 16.2840 16.3049 16.3632 16.4108 17.2316 17.2908 18.3929 18.3975 k = 0.5000-0.0777 0.5574 ( 2680 PWs) bands (ev): -61.9832 -61.9832 -39.2914 -39.2913 -32.5982 -32.5981 -28.7041 -28.7038 -28.7028 -28.7028 -16.8740 -16.8729 -14.7861 -14.7853 -14.7799 -14.7795 -5.5430 -5.5393 -5.5374 -5.5260 -4.5527 -4.5510 -4.4999 -4.4913 -4.4905 -4.4843 8.1216 8.1408 11.4579 11.4798 12.4567 12.5114 13.1098 13.1906 13.4769 13.5168 13.8778 14.0840 14.3904 14.3946 14.7556 14.8471 15.1567 15.2638 16.2705 16.2966 16.3474 16.3944 17.2386 17.2981 18.3948 18.3987 k = 0.5000-0.0666 0.5653 ( 2676 PWs) bands (ev): -61.9832 -61.9832 -39.2913 -39.2912 -32.5982 -32.5981 -28.7041 -28.7037 -28.7028 -28.7028 -16.8740 -16.8729 -14.7860 -14.7851 -14.7802 -14.7798 -5.5429 -5.5395 -5.5373 -5.5258 -4.5526 -4.5509 -4.5000 -4.4913 -4.4905 -4.4841 8.1225 8.1423 11.5212 11.5458 12.3872 12.4365 13.0993 13.1792 13.5054 13.5431 13.8765 14.0863 14.4218 14.4219 14.7129 14.8075 15.1322 15.2453 16.2586 16.2896 16.3346 16.3807 17.2446 17.3043 18.3962 18.3994 k = 0.5000-0.0555 0.5731 ( 2680 PWs) bands (ev): -61.9832 -61.9832 -39.2914 -39.2913 -32.5982 -32.5981 -28.7041 -28.7037 -28.7028 -28.7028 -16.8741 -16.8730 -14.7858 -14.7849 -14.7804 -14.7800 -5.5428 -5.5399 -5.5372 -5.5258 -4.5527 -4.5509 -4.5002 -4.4913 -4.4906 -4.4840 8.1233 8.1435 11.5860 11.6138 12.3171 12.3608 13.0901 13.1695 13.5329 13.5685 13.8733 14.0865 14.4466 14.4506 14.6746 14.7724 15.1087 15.2281 16.2483 16.2840 16.3244 16.3693 17.2496 17.3094 18.3971 18.3998 k = 0.5000-0.0444 0.5810 ( 2684 PWs) bands (ev): -61.9832 -61.9832 -39.2914 -39.2914 -32.5982 -32.5980 -28.7041 -28.7037 -28.7028 -28.7028 -16.8741 -16.8730 -14.7857 -14.7847 -14.7806 -14.7803 -5.5427 -5.5402 -5.5372 -5.5257 -4.5527 -4.5509 -4.5003 -4.4914 -4.4907 -4.4839 8.1240 8.1445 11.6518 11.6834 12.2470 12.2848 13.0824 13.1614 13.5582 13.5919 13.8685 14.0852 14.4682 14.4761 14.6416 14.7426 15.0872 15.2126 16.2398 16.2795 16.3165 16.3603 17.2535 17.3135 18.3978 18.4000 k = 0.5000-0.0333 0.5888 ( 2680 PWs) bands (ev): -61.9832 -61.9832 -39.2914 -39.2913 -32.5982 -32.5980 -28.7041 -28.7037 -28.7028 -28.7028 -16.8742 -16.8730 -14.7856 -14.7845 -14.7808 -14.7804 -5.5425 -5.5405 -5.5371 -5.5256 -4.5527 -4.5509 -4.5003 -4.4915 -4.4907 -4.4836 8.1245 8.1453 11.7177 11.7546 12.1777 12.2088 13.0764 13.1550 13.5805 13.6121 13.8630 14.0828 14.4863 14.4973 14.6147 14.7190 15.0688 15.1998 16.2332 16.2762 16.3106 16.3534 17.2566 17.3166 18.3982 18.4001 k = 0.5000-0.0222 0.5967 ( 2680 PWs) bands (ev): -61.9832 -61.9832 -39.2914 -39.2913 -32.5982 -32.5980 -28.7041 -28.7037 -28.7028 -28.7028 -16.8742 -16.8730 -14.7855 -14.7844 -14.7810 -14.7806 -5.5424 -5.5407 -5.5371 -5.5255 -4.5527 -4.5509 -4.5004 -4.4915 -4.4908 -4.4836 8.1249 8.1459 11.7820 11.8267 12.1110 12.1332 13.0720 13.1505 13.5982 13.6278 13.8576 14.0801 14.5003 14.5132 14.5945 14.7019 15.0544 15.1900 16.2284 16.2739 16.3066 16.3485 17.2588 17.3188 18.3985 18.4002 k = 0.5000-0.0111 0.6045 ( 2676 PWs) bands (ev): -61.9832 -61.9832 -39.2913 -39.2913 -32.5982 -32.5980 -28.7041 -28.7037 -28.7028 -28.7028 -16.8742 -16.8730 -14.7854 -14.7843 -14.7810 -14.7807 -5.5423 -5.5408 -5.5370 -5.5254 -4.5526 -4.5508 -4.5004 -4.4915 -4.4908 -4.4835 8.1252 8.1463 11.8390 11.8983 12.0526 12.0594 13.0694 13.1478 13.6097 13.6379 13.8536 14.0781 14.5094 14.5231 14.5818 14.6917 15.0453 15.1839 16.2255 16.2725 16.3042 16.3456 17.2601 17.3202 18.3986 18.4002 k = 0.5000-0.0000 0.6124 ( 2656 PWs) bands (ev): -61.9832 -61.9832 -39.2910 -39.2910 -32.5982 -32.5980 -28.7041 -28.7036 -28.7028 -28.7028 -16.8741 -16.8729 -14.7853 -14.7843 -14.7810 -14.7807 -5.5420 -5.5407 -5.5368 -5.5252 -4.5524 -4.5506 -4.5002 -4.4912 -4.4905 -4.4833 8.1253 8.1464 11.8670 11.9504 12.0067 12.0241 13.0686 13.1470 13.6139 13.6415 13.8522 14.0774 14.5127 14.5265 14.5774 14.6884 15.0423 15.1820 16.2246 16.2721 16.3035 16.3447 17.2605 17.3207 18.3987 18.4002 k = 0.5000-0.0000 0.6124 ( 2656 PWs) bands (ev): -61.9832 -61.9832 -39.2910 -39.2910 -32.5982 -32.5980 -28.7041 -28.7036 -28.7028 -28.7028 -16.8741 -16.8729 -14.7853 -14.7843 -14.7810 -14.7807 -5.5420 -5.5407 -5.5368 -5.5252 -4.5524 -4.5506 -4.5002 -4.4912 -4.4905 -4.4833 8.1253 8.1464 11.8670 11.9504 12.0067 12.0241 13.0686 13.1470 13.6139 13.6415 13.8522 14.0774 14.5127 14.5265 14.5774 14.6884 15.0423 15.1820 16.2246 16.2721 16.3035 16.3447 17.2605 17.3207 18.3987 18.4002 k = 0.4934 0.0114 0.6124 ( 2674 PWs) bands (ev): -61.9832 -61.9832 -39.2913 -39.2912 -32.5982 -32.5980 -28.7041 -28.7037 -28.7028 -28.7028 -16.8742 -16.8730 -14.7854 -14.7843 -14.7810 -14.7807 -5.5422 -5.5408 -5.5369 -5.5254 -4.5526 -4.5508 -4.5004 -4.4915 -4.4907 -4.4835 8.1248 8.1460 11.8533 11.9205 12.0368 12.0389 13.0691 13.1477 13.6119 13.6400 13.8522 14.0766 14.5033 14.5112 14.5952 14.6943 15.0437 15.1827 16.2252 16.2722 16.3041 16.3461 17.2599 17.3200 18.3999 18.4025 k = 0.4868 0.0228 0.6124 ( 2678 PWs) bands (ev): -61.9832 -61.9832 -39.2914 -39.2913 -32.5982 -32.5980 -28.7041 -28.7037 -28.7028 -28.7028 -16.8742 -16.8730 -14.7854 -14.7844 -14.7810 -14.7806 -5.5424 -5.5408 -5.5369 -5.5255 -4.5526 -4.5508 -4.5004 -4.4916 -4.4906 -4.4836 8.1237 8.1447 11.8222 11.8750 12.0715 12.0853 13.0708 13.1500 13.6069 13.6358 13.8518 14.0736 14.4749 14.4947 14.6241 14.7096 15.0480 15.1852 16.2268 16.2726 16.3062 16.3501 17.2579 17.3178 18.4046 18.4089 k = 0.4803 0.0342 0.6124 ( 2682 PWs) bands (ev): -61.9832 -61.9832 -39.2914 -39.2913 -32.5982 -32.5980 -28.7041 -28.7037 -28.7028 -28.7028 -16.8742 -16.8730 -14.7855 -14.7845 -14.7809 -14.7806 -5.5425 -5.5409 -5.5367 -5.5255 -4.5526 -4.5508 -4.5004 -4.4918 -4.4905 -4.4837 8.1218 8.1428 11.7850 11.8294 12.1124 12.1349 13.0735 13.1536 13.5993 13.6291 13.8499 14.0669 14.4456 14.4768 14.6526 14.7298 15.0550 15.1891 16.2292 16.2733 16.3097 16.3564 17.2541 17.3136 18.4135 18.4196 k = 0.4737 0.0456 0.6124 ( 2680 PWs) bands (ev): -61.9832 -61.9832 -39.2914 -39.2913 -32.5982 -32.5980 -28.7041 -28.7037 -28.7028 -28.7028 -16.8742 -16.8730 -14.7856 -14.7846 -14.7808 -14.7805 -5.5426 -5.5409 -5.5364 -5.5256 -4.5526 -4.5508 -4.5003 -4.4919 -4.4902 -4.4837 8.1195 8.1403 11.7465 11.7853 12.1560 12.1846 13.0773 13.1585 13.5897 13.6202 13.8455 14.0546 14.4201 14.4599 14.6787 14.7524 15.0643 15.1941 16.2320 16.2744 16.3147 16.3646 17.2482 17.3074 18.4270 18.4348 k = 0.4671 0.0570 0.6124 ( 2678 PWs) bands (ev): -61.9832 -61.9832 -39.2914 -39.2913 -32.5982 -32.5980 -28.7041 -28.7037 -28.7028 -28.7028 -16.8742 -16.8730 -14.7857 -14.7847 -14.7807 -14.7803 -5.5427 -5.5409 -5.5360 -5.5256 -4.5525 -4.5508 -4.5002 -4.4921 -4.4900 -4.4838 8.1167 8.1374 11.7087 11.7433 12.2006 12.2338 13.0821 13.1646 13.5788 13.6096 13.8375 14.0355 14.3998 14.4464 14.7022 14.7762 15.0754 15.1998 16.2348 16.2760 16.3213 16.3742 17.2404 17.2990 18.4451 18.4544 k = 0.4605 0.0684 0.6124 ( 2676 PWs) bands (ev): -61.9832 -61.9832 -39.2913 -39.2913 -32.5982 -32.5980 -28.7041 -28.7037 -28.7028 -28.7028 -16.8741 -16.8730 -14.7858 -14.7848 -14.7806 -14.7802 -5.5427 -5.5410 -5.5356 -5.5256 -4.5525 -4.5508 -4.5000 -4.4922 -4.4897 -4.4838 8.1137 8.1341 11.6722 11.7036 12.2454 12.2824 13.0877 13.1717 13.5670 13.5977 13.8251 14.0089 14.3847 14.4381 14.7229 14.8007 15.0877 15.2059 16.2374 16.2780 16.3292 16.3849 17.2305 17.2887 18.4679 18.4786 k = 0.4539 0.0798 0.6124 ( 2676 PWs) bands (ev): -61.9832 -61.9832 -39.2913 -39.2913 -32.5982 -32.5980 -28.7041 -28.7037 -28.7028 -28.7028 -16.8741 -16.8730 -14.7859 -14.7849 -14.7804 -14.7800 -5.5428 -5.5412 -5.5352 -5.5257 -4.5524 -4.5508 -4.4999 -4.4923 -4.4895 -4.4839 8.1104 8.1306 11.6377 11.6663 12.2898 12.3301 13.0942 13.1798 13.5547 13.5849 13.8078 13.9757 14.3743 14.4356 14.7412 14.8255 15.1006 15.2119 16.2396 16.2803 16.3383 16.3964 17.2189 17.2766 18.4953 18.5071 k = 0.4474 0.0912 0.6124 ( 2672 PWs) bands (ev): -61.9832 -61.9832 -39.2913 -39.2912 -32.5982 -32.5980 -28.7040 -28.7037 -28.7028 -28.7028 -16.8741 -16.8730 -14.7860 -14.7850 -14.7803 -14.7799 -5.5429 -5.5413 -5.5347 -5.5257 -4.5524 -4.5507 -4.4997 -4.4924 -4.4892 -4.4840 8.1070 8.1270 11.6053 11.6316 12.3335 12.3766 13.1016 13.1887 13.5424 13.5715 13.7858 13.9372 14.3677 14.4386 14.7574 14.8503 15.1135 15.2174 16.2413 16.2830 16.3483 16.4083 17.2059 17.2631 18.5268 18.5396 k = 0.4408 0.1026 0.6124 ( 2670 PWs) bands (ev): -61.9832 -61.9832 -39.2913 -39.2912 -32.5982 -32.5980 -28.7040 -28.7037 -28.7028 -28.7027 -16.8741 -16.8730 -14.7861 -14.7851 -14.7802 -14.7797 -5.5429 -5.5414 -5.5342 -5.5258 -4.5523 -4.5507 -4.4995 -4.4926 -4.4890 -4.4841 8.1036 8.1234 11.5753 11.5995 12.3762 12.4216 13.1098 13.1986 13.5302 13.5576 13.7594 13.8951 14.3644 14.4458 14.7720 14.8750 15.1260 15.2222 16.2427 16.2858 16.3588 16.4203 17.1918 17.2486 18.5621 18.5757 k = 0.4342 0.1140 0.6124 ( 2670 PWs) bands (ev): -61.9832 -61.9832 -39.2913 -39.2912 -32.5982 -32.5980 -28.7040 -28.7037 -28.7028 -28.7027 -16.8741 -16.8729 -14.7862 -14.7852 -14.7800 -14.7796 -5.5430 -5.5415 -5.5337 -5.5259 -4.5523 -4.5507 -4.4994 -4.4927 -4.4887 -4.4842 8.1003 8.1199 11.5479 11.5703 12.4176 12.4647 13.1191 13.2092 13.5182 13.5432 13.7296 13.8511 14.3636 14.4558 14.7852 14.8993 15.1376 15.2259 16.2436 16.2886 16.3696 16.4320 17.1771 17.2337 18.6006 18.6148 k = 0.4276 0.1253 0.6124 ( 2666 PWs) bands (ev): -61.9832 -61.9832 -39.2912 -39.2911 -32.5982 -32.5980 -28.7040 -28.7037 -28.7028 -28.7027 -16.8740 -16.8729 -14.7863 -14.7853 -14.7799 -14.7795 -5.5430 -5.5416 -5.5331 -5.5261 -4.5522 -4.5507 -4.4992 -4.4928 -4.4884 -4.4843 8.0971 8.1164 11.5231 11.5439 12.4574 12.5056 13.1295 13.2208 13.5067 13.5282 13.6973 13.8068 14.3648 14.4673 14.7972 14.9230 15.1481 15.2286 16.2444 16.2914 16.3803 16.4432 17.1624 17.2188 18.6417 18.6563 k = 0.4211 0.1367 0.6124 ( 2666 PWs) bands (ev): -61.9832 -61.9832 -39.2912 -39.2911 -32.5982 -32.5980 -28.7040 -28.7037 -28.7028 -28.7027 -16.8740 -16.8729 -14.7863 -14.7854 -14.7798 -14.7793 -5.5431 -5.5418 -5.5326 -5.5262 -4.5521 -4.5507 -4.4990 -4.4929 -4.4882 -4.4845 8.0942 8.1133 11.5010 11.5204 12.4952 12.5437 13.1412 13.2333 13.4953 13.5122 13.6639 13.7636 14.3673 14.4793 14.8081 14.9460 15.1570 15.2301 16.2449 16.2940 16.3904 16.4535 17.1481 17.2044 18.6844 18.6994 k = 0.4145 0.1481 0.6124 ( 2663 PWs) bands (ev): -61.9832 -61.9832 -39.2912 -39.2911 -32.5982 -32.5980 -28.7040 -28.7037 -28.7028 -28.7027 -16.8740 -16.8729 -14.7864 -14.7855 -14.7797 -14.7792 -5.5431 -5.5419 -5.5321 -5.5264 -4.5521 -4.5507 -4.4988 -4.4930 -4.4879 -4.4846 8.0915 8.1103 11.4818 11.4999 12.5304 12.5782 13.1546 13.2468 13.4840 13.4947 13.6309 13.7232 14.3707 14.4909 14.8179 14.9678 15.1642 15.2306 16.2453 16.2964 16.3998 16.4627 17.1347 17.1909 18.7281 18.7431 k = 0.4079 0.1595 0.6124 ( 2663 PWs) bands (ev): -61.9832 -61.9832 -39.2912 -39.2911 -32.5982 -32.5980 -28.7040 -28.7037 -28.7028 -28.7027 -16.8740 -16.8729 -14.7865 -14.7855 -14.7796 -14.7791 -5.5431 -5.5420 -5.5317 -5.5266 -4.5520 -4.5507 -4.4987 -4.4931 -4.4877 -4.4848 8.0891 8.1078 11.4654 11.4825 12.5626 12.6086 13.1697 13.2613 13.4713 13.4759 13.5998 13.6871 14.3743 14.5016 14.8266 14.9882 15.1696 15.2303 16.2456 16.2985 16.4081 16.4707 17.1226 17.1788 18.7715 18.7863 k = 0.4013 0.1709 0.6124 ( 2661 PWs) bands (ev): -61.9832 -61.9832 -39.2911 -39.2911 -32.5982 -32.5980 -28.7040 -28.7037 -28.7028 -28.7027 -16.8740 -16.8729 -14.7865 -14.7856 -14.7795 -14.7791 -5.5431 -5.5421 -5.5312 -5.5267 -4.5520 -4.5507 -4.4985 -4.4932 -4.4874 -4.4849 8.0871 8.1056 11.4520 11.4681 12.5909 12.6340 13.1868 13.2769 13.4505 13.4614 13.5726 13.6568 14.3777 14.5108 14.8340 15.0065 15.1730 15.2295 16.2459 16.3004 16.4152 16.4773 17.1122 17.1684 18.8134 18.8277 k = 0.3947 0.1823 0.6124 ( 2670 PWs) bands (ev): -61.9832 -61.9832 -39.2913 -39.2912 -32.5982 -32.5980 -28.7040 -28.7037 -28.7028 -28.7027 -16.8740 -16.8729 -14.7866 -14.7857 -14.7795 -14.7790 -5.5432 -5.5423 -5.5309 -5.5270 -4.5521 -4.5508 -4.4985 -4.4934 -4.4873 -4.4852 8.0855 8.1039 11.4415 11.4569 12.6147 12.6539 13.2055 13.2933 13.4248 13.4477 13.5509 13.6333 14.3807 14.5183 14.8400 15.0223 15.1746 15.2287 16.2461 16.3018 16.4209 16.4824 17.1037 17.1599 18.8518 18.8655 k = 0.3882 0.1937 0.6124 ( 2666 PWs) bands (ev): -61.9832 -61.9832 -39.2912 -39.2911 -32.5982 -32.5980 -28.7040 -28.7037 -28.7028 -28.7027 -16.8740 -16.8729 -14.7866 -14.7857 -14.7794 -14.7790 -5.5432 -5.5423 -5.5306 -5.5272 -4.5520 -4.5508 -4.4983 -4.4935 -4.4871 -4.4853 8.0843 8.1026 11.4339 11.4489 12.6329 12.6678 13.2245 13.3100 13.3983 13.4334 13.5357 13.6170 14.3830 14.5238 14.8444 15.0346 15.1749 15.2280 16.2462 16.3029 16.4250 16.4861 17.0975 17.1538 18.8845 18.8970 k = 0.3816 0.2051 0.6124 ( 2668 PWs) bands (ev): -61.9832 -61.9832 -39.2912 -39.2912 -32.5982 -32.5980 -28.7040 -28.7037 -28.7028 -28.7027 -16.8740 -16.8729 -14.7867 -14.7857 -14.7794 -14.7789 -5.5432 -5.5423 -5.5304 -5.5273 -4.5520 -4.5508 -4.4983 -4.4935 -4.4870 -4.4854 8.0836 8.1019 11.4294 11.4440 12.6446 12.6760 13.2404 13.3256 13.3747 13.4211 13.5269 13.6075 14.3845 14.5272 14.8471 15.0425 15.1745 15.2276 16.2463 16.3035 16.4276 16.4883 17.0938 17.1500 18.9073 18.9185 k = 0.3750 0.2165 0.6124 ( 2654 PWs) bands (ev): -61.9832 -61.9832 -39.2910 -39.2910 -32.5982 -32.5980 -28.7040 -28.7037 -28.7028 -28.7027 -16.8740 -16.8729 -14.7866 -14.7857 -14.7794 -14.7789 -5.5431 -5.5422 -5.5302 -5.5272 -4.5518 -4.5507 -4.4982 -4.4934 -4.4868 -4.4853 8.0834 8.1016 11.4279 11.4425 12.6486 12.6786 13.2472 13.3344 13.3627 13.4160 13.5241 13.6045 14.3850 14.5283 14.8481 15.0454 15.1743 15.2275 16.2464 16.3038 16.4285 16.4891 17.0925 17.1488 18.9158 18.9264 k = 0.3750 0.2165 0.6124 ( 2654 PWs) bands (ev): -61.9832 -61.9832 -39.2910 -39.2910 -32.5982 -32.5980 -28.7040 -28.7037 -28.7028 -28.7027 -16.8740 -16.8729 -14.7866 -14.7857 -14.7794 -14.7789 -5.5431 -5.5422 -5.5302 -5.5272 -4.5518 -4.5507 -4.4982 -4.4934 -4.4868 -4.4853 8.0834 8.1016 11.4279 11.4425 12.6486 12.6786 13.2472 13.3344 13.3627 13.4160 13.5241 13.6045 14.3850 14.5283 14.8481 15.0454 15.1743 15.2275 16.2464 16.3038 16.4285 16.4891 17.0925 17.1488 18.9158 18.9264 k = 0.3682 0.2126 0.6012 ( 2668 PWs) bands (ev): -61.9832 -61.9832 -39.2913 -39.2912 -32.5982 -32.5980 -28.7039 -28.7036 -28.7028 -28.7027 -16.8741 -16.8730 -14.7866 -14.7856 -14.7796 -14.7791 -5.5436 -5.5422 -5.5297 -5.5274 -4.5519 -4.5507 -4.4983 -4.4937 -4.4868 -4.4853 8.0756 8.0943 11.4917 11.5073 12.5968 12.6196 13.2286 13.3279 13.3296 13.4230 13.5428 13.6274 14.3800 14.5162 14.8458 15.0303 15.1525 15.2055 16.2354 16.2967 16.3991 16.4611 17.1229 17.1770 18.9205 18.9328 k = 0.3614 0.2086 0.5901 ( 2668 PWs) bands (ev): -61.9832 -61.9832 -39.2913 -39.2912 -32.5982 -32.5980 -28.7039 -28.7036 -28.7028 -28.7027 -16.8741 -16.8730 -14.7865 -14.7855 -14.7798 -14.7793 -5.5439 -5.5421 -5.5291 -5.5273 -4.5518 -4.5506 -4.4982 -4.4939 -4.4867 -4.4851 8.0664 8.0854 11.5573 11.5741 12.5441 12.5598 13.2033 13.2911 13.3304 13.4268 13.5684 13.6540 14.3667 14.4899 14.8571 15.0221 15.1309 15.1834 16.2251 16.2900 16.3721 16.4353 17.1583 17.2098 18.9251 18.9391 k = 0.3545 0.2047 0.5790 ( 2666 PWs) bands (ev): -61.9832 -61.9832 -39.2913 -39.2912 -32.5981 -32.5980 -28.7039 -28.7036 -28.7028 -28.7026 -16.8742 -16.8730 -14.7864 -14.7854 -14.7799 -14.7794 -5.5441 -5.5420 -5.5284 -5.5273 -4.5516 -4.5505 -4.4981 -4.4940 -4.4866 -4.4849 8.0556 8.0748 11.6245 11.6425 12.4906 12.4995 13.1732 13.2528 13.3356 13.4298 13.5979 13.6832 14.3461 14.4542 14.8775 15.0199 15.1095 15.1617 16.2152 16.2832 16.3474 16.4117 17.1987 17.2475 18.9298 18.9454 k = 0.3477 0.2008 0.5678 ( 2662 PWs) bands (ev): -61.9832 -61.9832 -39.2912 -39.2912 -32.5981 -32.5980 -28.7038 -28.7035 -28.7028 -28.7026 -16.8742 -16.8730 -14.7864 -14.7854 -14.7800 -14.7795 -5.5442 -5.5418 -5.5277 -5.5273 -4.5514 -4.5503 -4.4980 -4.4941 -4.4865 -4.4847 8.0430 8.0624 11.6927 11.7122 12.4367 12.4390 13.1398 13.2133 13.3445 13.4335 13.6293 13.7141 14.3195 14.4137 14.9029 15.0222 15.0887 15.1411 16.2058 16.2765 16.3252 16.3904 17.2442 17.2902 18.9348 18.9520 k = 0.3409 0.1968 0.5567 ( 2662 PWs) bands (ev): -61.9832 -61.9832 -39.2913 -39.2912 -32.5981 -32.5979 -28.7038 -28.7035 -28.7027 -28.7026 -16.8742 -16.8730 -14.7864 -14.7854 -14.7800 -14.7796 -5.5444 -5.5417 -5.5272 -5.5271 -4.5512 -4.5501 -4.4978 -4.4942 -4.4864 -4.4846 8.0285 8.0480 11.7614 11.7827 12.3787 12.3828 13.1041 13.1728 13.3566 13.4385 13.6613 13.7456 14.2887 14.3712 14.9309 15.0266 15.0689 15.1233 16.1968 16.2697 16.3056 16.3713 17.2948 17.3378 18.9404 18.9589 k = 0.3341 0.1929 0.5456 ( 2662 PWs) bands (ev): -61.9832 -61.9832 -39.2913 -39.2912 -32.5981 -32.5979 -28.7038 -28.7034 -28.7027 -28.7026 -16.8742 -16.8730 -14.7863 -14.7853 -14.7801 -14.7797 -5.5445 -5.5415 -5.5272 -5.5264 -4.5510 -4.5499 -4.4976 -4.4944 -4.4863 -4.4844 8.0121 8.0315 11.8300 11.8535 12.3188 12.3295 13.0666 13.1314 13.3718 13.4452 13.6929 13.7768 14.2554 14.3287 14.9600 15.0296 15.0505 15.1112 16.1885 16.2629 16.2887 16.3543 17.3504 17.3903 18.9466 18.9664 k = 0.3273 0.1890 0.5344 ( 2662 PWs) bands (ev): -61.9832 -61.9832 -39.2913 -39.2912 -32.5981 -32.5979 -28.7037 -28.7034 -28.7027 -28.7026 -16.8742 -16.8730 -14.7863 -14.7854 -14.7800 -14.7797 -5.5445 -5.5413 -5.5272 -5.5258 -4.5508 -4.5497 -4.4974 -4.4945 -4.4863 -4.4843 7.9935 8.0129 11.8972 11.9239 12.2601 12.2780 13.0278 13.0894 13.3899 13.4535 13.7233 13.8066 14.2214 14.2878 14.9894 15.0271 15.0342 15.1085 16.1813 16.2561 16.2747 16.3396 17.4107 17.4476 18.9536 18.9746 k = 0.3205 0.1850 0.5233 ( 2660 PWs) bands (ev): -61.9832 -61.9832 -39.2913 -39.2912 -32.5980 -32.5979 -28.7037 -28.7034 -28.7027 -28.7025 -16.8742 -16.8730 -14.7863 -14.7854 -14.7800 -14.7797 -5.5445 -5.5411 -5.5272 -5.5251 -4.5505 -4.5494 -4.4971 -4.4945 -4.4862 -4.4841 7.9728 7.9919 11.9605 11.9930 12.2032 12.2304 12.9880 13.0468 13.4106 13.4632 13.7517 13.8335 14.1884 14.2495 15.0154 15.0190 15.0239 15.1154 16.1754 16.2491 16.2643 16.3269 17.4756 17.5096 18.9617 18.9838 k = 0.3136 0.1811 0.5122 ( 2678 PWs) bands (ev): -61.9832 -61.9832 -39.2916 -39.2915 -32.5980 -32.5979 -28.7036 -28.7033 -28.7027 -28.7025 -16.8743 -16.8731 -14.7863 -14.7855 -14.7799 -14.7797 -5.5446 -5.5410 -5.5273 -5.5246 -4.5504 -4.5493 -4.4971 -4.4949 -4.4864 -4.4841 7.9498 7.9687 12.0132 12.0568 12.1518 12.1934 12.9474 13.0039 13.4336 13.4739 13.7767 13.8556 14.1585 14.2148 15.0087 15.0088 15.0490 15.1286 16.1712 16.2419 16.2576 16.3162 17.5448 17.5759 18.9709 18.9939 k = 0.3068 0.1771 0.5010 ( 2676 PWs) bands (ev): -61.9832 -61.9832 -39.2916 -39.2915 -32.5980 -32.5979 -28.7036 -28.7033 -28.7027 -28.7025 -16.8743 -16.8731 -14.7863 -14.7855 -14.7798 -14.7796 -5.5444 -5.5407 -5.5273 -5.5239 -4.5501 -4.5489 -4.4968 -4.4949 -4.4864 -4.4839 7.9246 7.9430 12.0359 12.0735 12.1475 12.1861 12.9063 12.9607 13.4586 13.4851 13.7981 13.8712 14.1339 14.1852 15.0000 15.0025 15.0779 15.1454 16.1693 16.2353 16.2546 16.3075 17.6180 17.6464 18.9814 19.0054 k = 0.3000 0.1732 0.4899 ( 2672 PWs) bands (ev): -61.9832 -61.9832 -39.2915 -39.2915 -32.5980 -32.5978 -28.7036 -28.7032 -28.7026 -28.7025 -16.8742 -16.8730 -14.7863 -14.7855 -14.7796 -14.7795 -5.5442 -5.5404 -5.5272 -5.5232 -4.5497 -4.5486 -4.4964 -4.4949 -4.4863 -4.4837 7.8970 7.9150 12.0175 12.0290 12.2038 12.2192 12.8649 12.9174 13.4849 13.4958 13.8147 13.8783 14.1167 14.1616 14.9951 15.0010 15.1067 15.1642 16.1699 16.2300 16.2547 16.3009 17.6949 17.7208 18.9934 19.0181 k = 0.2932 0.1693 0.4788 ( 2674 PWs) bands (ev): -61.9832 -61.9832 -39.2916 -39.2915 -32.5980 -32.5978 -28.7035 -28.7032 -28.7026 -28.7025 -16.8742 -16.8730 -14.7863 -14.7855 -14.7794 -14.7794 -5.5440 -5.5402 -5.5272 -5.5226 -4.5494 -4.5482 -4.4961 -4.4949 -4.4863 -4.4835 7.8670 7.8845 11.9799 11.9804 12.2637 12.2698 12.8233 12.8741 13.5049 13.5111 13.8260 13.8770 14.1076 14.1453 14.9956 15.0050 15.1353 15.1841 16.1734 16.2262 16.2579 16.2963 17.7752 17.7988 19.0070 19.0323 k = 0.2864 0.1653 0.4676 ( 2674 PWs) bands (ev): -61.9832 -61.9832 -39.2916 -39.2915 -32.5980 -32.5978 -28.7035 -28.7032 -28.7026 -28.7024 -16.8741 -16.8729 -14.7863 -14.7856 -14.7793 -14.7792 -5.5437 -5.5399 -5.5271 -5.5219 -4.5491 -4.5478 -4.4958 -4.4949 -4.4863 -4.4833 7.8347 7.8516 11.9322 11.9389 12.3207 12.3232 12.7816 12.8309 13.5111 13.5354 13.8320 13.8699 14.1055 14.1374 15.0027 15.0153 15.1641 15.2050 16.1801 16.2243 16.2646 16.2938 17.8586 17.8801 19.0223 19.0481 k = 0.2795 0.1614 0.4565 ( 2672 PWs) bands (ev): -61.9832 -61.9832 -39.2916 -39.2915 -32.5979 -32.5978 -28.7034 -28.7031 -28.7025 -28.7024 -16.8740 -16.8729 -14.7862 -14.7855 -14.7791 -14.7790 -5.5433 -5.5395 -5.5270 -5.5213 -4.5487 -4.5474 -4.4954 -4.4949 -4.4863 -4.4831 7.8001 7.8163 11.8869 11.8973 12.3732 12.3748 12.7401 12.7879 13.5131 13.5548 13.8334 13.8614 14.1086 14.1384 15.0174 15.0323 15.1930 15.2267 16.1901 16.2241 16.2751 16.2938 17.9448 17.9643 19.0394 19.0656 k = 0.2727 0.1575 0.4454 ( 2672 PWs) bands (ev): -61.9832 -61.9832 -39.2916 -39.2916 -32.5979 -32.5978 -28.7034 -28.7031 -28.7025 -28.7024 -16.8739 -16.8728 -14.7861 -14.7855 -14.7789 -14.7788 -5.5429 -5.5392 -5.5269 -5.5207 -4.5483 -4.5470 -4.4950 -4.4949 -4.4863 -4.4829 7.7632 7.7788 11.8443 11.8571 12.4204 12.4223 12.6989 12.7453 13.5096 13.5660 13.8308 13.8557 14.1160 14.1487 15.0401 15.0561 15.2223 15.2491 16.2032 16.2255 16.2897 16.2965 18.0336 18.0513 19.0583 19.0849 k = 0.2659 0.1535 0.4342 ( 2680 PWs) bands (ev): -61.9833 -61.9833 -39.2918 -39.2917 -32.5979 -32.5978 -28.7033 -28.7031 -28.7025 -28.7024 -16.8738 -16.8728 -14.7861 -14.7855 -14.7788 -14.7786 -5.5424 -5.5388 -5.5270 -5.5202 -4.5479 -4.5466 -4.4949 -4.4947 -4.4865 -4.4828 7.7242 7.7390 11.8046 11.8190 12.4614 12.4645 12.6582 12.7033 13.5003 13.5664 13.8244 13.8543 14.1289 14.1689 15.0708 15.0866 15.2523 15.2721 16.2186 16.2283 16.3027 16.3087 18.1247 18.1408 19.0794 19.1062 k = 0.2591 0.1496 0.4231 ( 2676 PWs) bands (ev): -61.9833 -61.9832 -39.2918 -39.2917 -32.5979 -32.5977 -28.7033 -28.7030 -28.7024 -28.7023 -16.8737 -16.8727 -14.7860 -14.7854 -14.7786 -14.7784 -5.5419 -5.5384 -5.5268 -5.5196 -4.5474 -4.5460 -4.4948 -4.4943 -4.4864 -4.4826 7.6830 7.6971 11.7679 11.7834 12.4953 12.5005 12.6190 12.6623 13.4853 13.5561 13.8142 13.8549 14.1502 14.1991 15.1094 15.1234 15.2835 15.2962 16.2327 16.2351 16.3143 16.3323 18.2179 18.2324 19.1027 19.1296 k = 0.2523 0.1456 0.4120 ( 2676 PWs) bands (ev): -61.9833 -61.9832 -39.2918 -39.2917 -32.5979 -32.5977 -28.7032 -28.7030 -28.7024 -28.7023 -16.8736 -16.8726 -14.7858 -14.7853 -14.7783 -14.7781 -5.5413 -5.5380 -5.5267 -5.5190 -4.5470 -4.5456 -4.4947 -4.4938 -4.4864 -4.4825 7.6399 7.6532 11.7343 11.7506 12.5188 12.5283 12.5838 12.6237 13.4655 13.5373 13.7998 13.8526 14.1829 14.2392 15.1553 15.1657 15.3164 15.3212 16.2385 16.2507 16.3330 16.3606 18.3128 18.3259 19.1282 19.1551 k = 0.2455 0.1417 0.4008 ( 2676 PWs) bands (ev): -61.9833 -61.9833 -39.2918 -39.2918 -32.5978 -32.5977 -28.7032 -28.7030 -28.7024 -28.7023 -16.8734 -16.8725 -14.7857 -14.7852 -14.7781 -14.7779 -5.5406 -5.5375 -5.5265 -5.5184 -4.5464 -4.5450 -4.4946 -4.4934 -4.4865 -4.4823 7.5950 7.6074 11.7039 11.7206 12.5170 12.5413 12.5678 12.5939 13.4419 13.5128 13.7812 13.8439 14.2285 14.2889 15.2075 15.2124 15.3476 15.3518 16.2455 16.2641 16.3601 16.3937 18.4094 18.4212 19.1561 19.1829 k = 0.2386 0.1378 0.3897 ( 2672 PWs) bands (ev): -61.9833 -61.9832 -39.2918 -39.2917 -32.5978 -32.5977 -28.7031 -28.7029 -28.7023 -28.7023 -16.8733 -16.8723 -14.7855 -14.7850 -14.7779 -14.7777 -5.5399 -5.5370 -5.5263 -5.5179 -4.5459 -4.5444 -4.4945 -4.4929 -4.4864 -4.4821 7.5484 7.5600 11.6767 11.6936 12.4868 12.5231 12.5740 12.5893 13.4156 13.4848 13.7586 13.8279 14.2862 14.3473 15.2619 15.2653 15.3757 15.3910 16.2536 16.2756 16.3951 16.4315 18.5074 18.5179 19.1864 19.2131 k = 0.2318 0.1338 0.3786 ( 2672 PWs) bands (ev): -61.9833 -61.9832 -39.2918 -39.2918 -32.5978 -32.5977 -28.7031 -28.7029 -28.7023 -28.7022 -16.8731 -16.8722 -14.7853 -14.7848 -14.7777 -14.7774 -5.5391 -5.5365 -5.5262 -5.5174 -4.5453 -4.5438 -4.4944 -4.4924 -4.4864 -4.4820 7.5004 7.5111 11.6527 11.6695 12.4504 12.4884 12.5804 12.5951 13.3876 13.4549 13.7322 13.8052 14.3540 14.4132 15.3121 15.3272 15.4062 15.4354 16.2629 16.2861 16.4368 16.4740 18.6066 18.6159 19.2194 19.2458 k = 0.2250 0.1299 0.3674 ( 2672 PWs) bands (ev): -61.9833 -61.9833 -39.2919 -39.2918 -32.5978 -32.5977 -28.7030 -28.7028 -28.7023 -28.7022 -16.8729 -16.8720 -14.7850 -14.7846 -14.7775 -14.7772 -5.5383 -5.5359 -5.5260 -5.5169 -4.5447 -4.5432 -4.4943 -4.4920 -4.4864 -4.4818 7.4510 7.4609 11.6317 11.6485 12.4133 12.4512 12.5819 12.5979 13.3586 13.4242 13.7029 13.7773 14.4296 14.4855 15.3609 15.3899 15.4418 15.4868 16.2731 16.2963 16.4843 16.5208 18.7069 18.7149 19.2552 19.2812 k = 0.2182 0.1260 0.3563 ( 2672 PWs) bands (ev): -61.9833 -61.9833 -39.2919 -39.2919 -32.5977 -32.5977 -28.7030 -28.7028 -28.7023 -28.7022 -16.8727 -16.8719 -14.7847 -14.7843 -14.7773 -14.7770 -5.5375 -5.5354 -5.5258 -5.5165 -4.5441 -4.5426 -4.4941 -4.4916 -4.4865 -4.4816 7.4005 7.4097 11.6138 11.6303 12.3765 12.4137 12.5779 12.5954 13.3293 13.3934 13.6710 13.7455 14.5114 14.5634 15.4072 15.4436 15.4920 15.5460 16.2843 16.3067 16.5367 16.5717 18.8081 18.8148 19.2937 19.3194 k = 0.2114 0.1220 0.3452 ( 2676 PWs) bands (ev): -61.9833 -61.9833 -39.2920 -39.2920 -32.5977 -32.5976 -28.7029 -28.7028 -28.7022 -28.7022 -16.8725 -16.8717 -14.7845 -14.7841 -14.7770 -14.7767 -5.5367 -5.5349 -5.5256 -5.5161 -4.5435 -4.5420 -4.4940 -4.4911 -4.4865 -4.4815 7.3491 7.3575 11.5989 11.6151 12.3404 12.3767 12.5684 12.5874 13.3001 13.3630 13.6370 13.7107 14.5979 14.6457 15.4511 15.4844 15.5602 15.6126 16.2963 16.3175 16.5933 16.6263 18.9101 18.9155 19.3352 19.3604 k = 0.2045 0.1181 0.3340 ( 2670 PWs) bands (ev): -61.9833 -61.9833 -39.2920 -39.2919 -32.5977 -32.5976 -28.7029 -28.7027 -28.7022 -28.7022 -16.8723 -16.8716 -14.7841 -14.7837 -14.7768 -14.7765 -5.5357 -5.5342 -5.5253 -5.5156 -4.5428 -4.5412 -4.4938 -4.4907 -4.4865 -4.4813 7.2970 7.3047 11.5868 11.6026 12.3050 12.3405 12.5538 12.5742 13.2715 13.3332 13.6016 13.6739 14.6878 14.7316 15.4935 15.5214 15.6369 15.6851 16.3093 16.3287 16.6537 16.6844 19.0128 19.0167 19.3797 19.4044 k = 0.1977 0.1142 0.3229 ( 2666 PWs) bands (ev): -61.9833 -61.9833 -39.2919 -39.2919 -32.5977 -32.5976 -28.7028 -28.7027 -28.7022 -28.7021 -16.8720 -16.8714 -14.7837 -14.7834 -14.7766 -14.7763 -5.5347 -5.5334 -5.5251 -5.5152 -4.5420 -4.5405 -4.4935 -4.4902 -4.4865 -4.4812 7.2444 7.2514 11.5773 11.5928 12.2705 12.3051 12.5348 12.5562 13.2437 13.3043 13.5651 13.6356 14.7803 14.8202 15.5352 15.5583 15.7178 15.7624 16.3232 16.3406 16.7172 16.7454 19.1160 19.1183 19.4272 19.4514 k = 0.1909 0.1102 0.3118 ( 2674 PWs) bands (ev): -61.9833 -61.9833 -39.2921 -39.2921 -32.5977 -32.5976 -28.7028 -28.7026 -28.7022 -28.7021 -16.8718 -16.8712 -14.7834 -14.7830 -14.7764 -14.7761 -5.5339 -5.5328 -5.5250 -5.5150 -4.5414 -4.5398 -4.4934 -4.4899 -4.4867 -4.4811 7.1916 7.1979 11.5705 11.5855 12.2369 12.2705 12.5115 12.5338 13.2169 13.2763 13.5277 13.5963 14.8745 14.9108 15.5769 15.5960 15.8012 15.8433 16.3382 16.3531 16.7834 16.8089 19.2198 19.2201 19.4776 19.5014 k = 0.1841 0.1063 0.3006 ( 2674 PWs) bands (ev): -61.9833 -61.9833 -39.2921 -39.2921 -32.5977 -32.5976 -28.7027 -28.7026 -28.7021 -28.7021 -16.8716 -16.8710 -14.7830 -14.7826 -14.7762 -14.7759 -5.5329 -5.5322 -5.5247 -5.5147 -4.5407 -4.5391 -4.4931 -4.4895 -4.4867 -4.4810 7.1387 7.1443 11.5661 11.5807 12.2044 12.2370 12.4847 12.5076 13.1911 13.2492 13.4899 13.5564 14.9696 15.0028 15.6190 15.6350 15.8866 15.9271 16.3543 16.3665 16.8516 16.8743 19.3222 19.3241 19.5310 19.5545 k = 0.1773 0.1023 0.2895 ( 2670 PWs) bands (ev): -61.9833 -61.9833 -39.2921 -39.2921 -32.5976 -32.5976 -28.7027 -28.7026 -28.7021 -28.7021 -16.8713 -16.8708 -14.7825 -14.7822 -14.7760 -14.7757 -5.5319 -5.5314 -5.5245 -5.5144 -4.5399 -4.5384 -4.4929 -4.4891 -4.4867 -4.4809 7.0859 7.0909 11.5640 11.5781 12.1729 12.2045 12.4549 12.4782 13.1665 13.2233 13.4520 13.5163 15.0652 15.0955 15.6618 15.6752 15.9729 16.0128 16.3722 16.3811 16.9213 16.9413 19.4244 19.4289 19.5873 19.6105 k = 0.1705 0.0984 0.2784 ( 2674 PWs) bands (ev): -61.9833 -61.9833 -39.2922 -39.2922 -32.5976 -32.5976 -28.7026 -28.7025 -28.7021 -28.7021 -16.8711 -16.8706 -14.7821 -14.7818 -14.7758 -14.7755 -5.5309 -5.5307 -5.5243 -5.5141 -4.5392 -4.5377 -4.4926 -4.4887 -4.4867 -4.4809 7.0334 7.0380 11.5640 11.5777 12.1425 12.1731 12.4227 12.4461 13.1428 13.1982 13.4142 13.4763 15.1605 15.1883 15.7051 15.7165 16.0589 16.0993 16.3926 16.3974 16.9921 17.0092 19.5266 19.5343 19.6461 19.6692 k = 0.1636 0.0945 0.2672 ( 2673 PWs) bands (ev): -61.9833 -61.9833 -39.2922 -39.2922 -32.5976 -32.5975 -28.7026 -28.7025 -28.7021 -28.7021 -16.8708 -16.8704 -14.7816 -14.7814 -14.7756 -14.7753 -5.5299 -5.5299 -5.5240 -5.5139 -4.5384 -4.5370 -4.4924 -4.4883 -4.4867 -4.4808 6.9815 6.9855 11.5660 11.5793 12.1132 12.1427 12.3884 12.4118 13.1204 13.1742 13.3766 13.4364 15.2550 15.2806 15.7492 15.7589 16.1426 16.1848 16.4170 16.4174 17.0633 17.0777 19.6287 19.6402 19.7072 19.7305 k = 0.1568 0.0905 0.2561 ( 2671 PWs) bands (ev): -61.9833 -61.9833 -39.2922 -39.2922 -32.5976 -32.5975 -28.7025 -28.7024 -28.7021 -28.7020 -16.8706 -16.8702 -14.7811 -14.7809 -14.7754 -14.7751 -5.5292 -5.5289 -5.5237 -5.5137 -4.5376 -4.5363 -4.4921 -4.4879 -4.4866 -4.4808 6.9304 6.9339 11.5698 11.5825 12.0851 12.1135 12.3527 12.3759 13.0989 13.1512 13.3395 13.3971 15.3483 15.3720 15.7940 15.8024 16.2202 16.2653 16.4436 16.4498 17.1345 17.1462 19.7306 19.7467 19.7699 19.7937 k = 0.1500 0.0866 0.2449 ( 2671 PWs) bands (ev): -61.9833 -61.9833 -39.2923 -39.2923 -32.5976 -32.5975 -28.7025 -28.7024 -28.7020 -28.7020 -16.8703 -16.8699 -14.7806 -14.7804 -14.7752 -14.7749 -5.5284 -5.5279 -5.5234 -5.5135 -4.5369 -4.5356 -4.4918 -4.4875 -4.4866 -4.4807 6.8801 6.8832 11.5751 11.5874 12.0582 12.0854 12.3160 12.3388 13.0786 13.1290 13.3032 13.3585 15.4398 15.4619 15.8394 15.8468 16.2863 16.3323 16.4853 16.4953 17.2052 17.2144 19.8314 19.8335 19.8541 19.8589 k = 0.1432 0.0827 0.2338 ( 2675 PWs) bands (ev): -61.9833 -61.9833 -39.2924 -39.2923 -32.5975 -32.5975 -28.7024 -28.7024 -28.7020 -28.7020 -16.8701 -16.8697 -14.7802 -14.7799 -14.7750 -14.7747 -5.5277 -5.5270 -5.5231 -5.5134 -4.5362 -4.5350 -4.4915 -4.4872 -4.4866 -4.4807 6.8309 6.8336 11.5819 11.5937 12.0325 12.0585 12.2786 12.3011 13.0591 13.1078 13.2676 13.3206 15.5290 15.5499 15.8851 15.8918 16.3363 16.3779 16.5496 16.5579 17.2751 17.2817 19.8970 19.9174 19.9387 19.9621 k = 0.1364 0.0787 0.2227 ( 2681 PWs) bands (ev): -61.9833 -61.9833 -39.2925 -39.2925 -32.5975 -32.5975 -28.7024 -28.7023 -28.7020 -28.7020 -16.8698 -16.8695 -14.7797 -14.7795 -14.7749 -14.7746 -5.5270 -5.5262 -5.5229 -5.5134 -4.5355 -4.5344 -4.4913 -4.4869 -4.4867 -4.4807 6.7830 6.7853 11.5899 11.6012 12.0080 12.0328 12.2410 12.2630 13.0407 13.0875 13.2329 13.2837 15.6156 15.6355 15.9316 15.9377 16.3721 16.4068 16.6316 16.6355 17.3435 17.3479 19.9589 19.9817 20.0383 20.0709 k = 0.1295 0.0748 0.2115 ( 2681 PWs) bands (ev): -61.9833 -61.9833 -39.2925 -39.2925 -32.5975 -32.5975 -28.7023 -28.7023 -28.7020 -28.7020 -16.8696 -16.8693 -14.7792 -14.7790 -14.7747 -14.7744 -5.5262 -5.5252 -5.5226 -5.5133 -4.5348 -4.5338 -4.4910 -4.4866 -4.4866 -4.4807 6.7365 6.7384 11.5989 11.6098 11.9847 12.0082 12.2035 12.2251 13.0232 13.0681 13.1994 13.2478 15.6992 15.7182 15.9783 15.9840 16.3989 16.4275 16.7226 16.7228 17.4104 17.4127 20.0173 20.0404 20.1392 20.1806 k = 0.1227 0.0709 0.2004 ( 2689 PWs) bands (ev): -61.9833 -61.9833 -39.2927 -39.2927 -32.5975 -32.5975 -28.7023 -28.7023 -28.7020 -28.7020 -16.8693 -16.8691 -14.7787 -14.7785 -14.7746 -14.7743 -5.5255 -5.5244 -5.5223 -5.5134 -4.5341 -4.5332 -4.4907 -4.4866 -4.4864 -4.4808 6.6915 6.6931 11.6088 11.6192 11.9627 11.9849 12.1665 12.1876 13.0066 13.0495 13.1670 13.2131 15.7793 15.7977 16.0251 16.0304 16.4206 16.4444 16.8154 16.8176 17.4753 17.4756 20.0694 20.0917 20.2398 20.2909 k = 0.1159 0.0669 0.1893 ( 2689 PWs) bands (ev): -61.9833 -61.9833 -39.2927 -39.2927 -32.5975 -32.5975 -28.7023 -28.7022 -28.7020 -28.7020 -16.8691 -16.8689 -14.7782 -14.7780 -14.7744 -14.7742 -5.5247 -5.5235 -5.5220 -5.5133 -4.5334 -4.5326 -4.4904 -4.4866 -4.4861 -4.4809 6.6482 6.6496 11.6194 11.6292 11.9420 11.9628 12.1303 12.1508 12.9909 13.0319 13.1359 13.1797 15.8557 15.8735 16.0720 16.0769 16.4394 16.4595 16.9110 16.9148 17.5365 17.5379 20.1115 20.1318 20.3395 20.4016 k = 0.1091 0.0630 0.1781 ( 2685 PWs) bands (ev): -61.9833 -61.9833 -39.2927 -39.2927 -32.5975 -32.5975 -28.7022 -28.7022 -28.7020 -28.7020 -16.8688 -16.8687 -14.7777 -14.7775 -14.7743 -14.7740 -5.5239 -5.5226 -5.5217 -5.5133 -4.5327 -4.5320 -4.4899 -4.4864 -4.4858 -4.4809 6.6067 6.6078 11.6304 11.6397 11.9226 11.9420 12.0952 12.1151 12.9762 13.0151 13.1062 13.1476 15.9281 15.9454 16.1187 16.1231 16.4565 16.4734 17.0081 17.0128 17.5952 17.5981 20.1395 20.1565 20.4381 20.5125 k = 0.1023 0.0590 0.1670 ( 2685 PWs) bands (ev): -61.9833 -61.9833 -39.2927 -39.2927 -32.5975 -32.5975 -28.7022 -28.7022 -28.7020 -28.7020 -16.8686 -16.8685 -14.7772 -14.7771 -14.7742 -14.7739 -5.5232 -5.5218 -5.5214 -5.5134 -4.5321 -4.5315 -4.4896 -4.4863 -4.4855 -4.4809 6.5671 6.5681 11.6417 11.6504 11.9045 11.9224 12.0613 12.0807 12.9624 12.9992 13.0780 13.1170 15.9963 16.0130 16.1649 16.1687 16.4726 16.4867 17.1055 17.1109 17.6514 17.6555 20.1498 20.1627 20.5349 20.6226 k = 0.0955 0.0551 0.1559 ( 2691 PWs) bands (ev): -61.9834 -61.9834 -39.2928 -39.2928 -32.5975 -32.5975 -28.7022 -28.7022 -28.7020 -28.7020 -16.8684 -16.8683 -14.7768 -14.7766 -14.7740 -14.7738 -5.5226 -5.5212 -5.5210 -5.5134 -4.5316 -4.5310 -4.4893 -4.4863 -4.4853 -4.4811 6.5296 6.5304 11.6529 11.6610 11.8877 11.9042 12.0289 12.0478 12.9494 12.9841 13.0514 13.0880 16.0601 16.0760 16.2101 16.2130 16.4880 16.4995 17.2027 17.2085 17.7049 17.7100 20.1412 20.1501 20.6297 20.7307 k = 0.0886 0.0512 0.1447 ( 2703 PWs) bands (ev): -61.9834 -61.9834 -39.2930 -39.2930 -32.5975 -32.5975 -28.7022 -28.7021 -28.7020 -28.7020 -16.8682 -16.8681 -14.7763 -14.7762 -14.7740 -14.7737 -5.5220 -5.5209 -5.5206 -5.5137 -4.5311 -4.5306 -4.4891 -4.4863 -4.4852 -4.4813 6.4943 6.4949 11.6640 11.6714 11.8723 11.8873 11.9982 12.0166 12.9373 12.9698 13.0263 13.0605 16.1196 16.1346 16.2540 16.2556 16.5030 16.5121 17.2990 17.3049 17.7555 17.7613 20.1159 20.1218 20.7218 20.8337 k = 0.0818 0.0472 0.1336 ( 2703 PWs) bands (ev): -61.9834 -61.9834 -39.2931 -39.2931 -32.5975 -32.5975 -28.7021 -28.7021 -28.7020 -28.7020 -16.8680 -16.8680 -14.7759 -14.7758 -14.7738 -14.7737 -5.5213 -5.5205 -5.5199 -5.5138 -4.5305 -4.5302 -4.4887 -4.4861 -4.4850 -4.4815 6.4612 6.4617 11.6745 11.6812 11.8584 11.8719 11.9695 11.9874 12.9263 12.9565 13.0030 13.0347 16.1749 16.1887 16.2960 16.2960 16.5179 16.5248 17.3936 17.3996 17.8032 17.8094 20.0783 20.0822 20.8107 20.9241 k = 0.0750 0.0433 0.1225 ( 2705 PWs) bands (ev): -61.9834 -61.9834 -39.2931 -39.2931 -32.5975 -32.5975 -28.7021 -28.7021 -28.7020 -28.7020 -16.8678 -16.8678 -14.7755 -14.7754 -14.7737 -14.7736 -5.5206 -5.5202 -5.5193 -5.5139 -4.5300 -4.5297 -4.4884 -4.4860 -4.4848 -4.4817 6.4304 6.4308 11.6843 11.6902 11.8460 11.8581 11.9430 11.9603 12.9162 12.9441 12.9814 13.0106 16.2259 16.2384 16.3335 16.3352 16.5330 16.5377 17.4860 17.4919 17.8477 17.8542 20.0333 20.0359 20.8957 20.9950 k = 0.0682 0.0394 0.1113 ( 2705 PWs) bands (ev): -61.9834 -61.9834 -39.2932 -39.2932 -32.5975 -32.5975 -28.7021 -28.7021 -28.7020 -28.7020 -16.8677 -16.8676 -14.7751 -14.7750 -14.7737 -14.7735 -5.5200 -5.5199 -5.5187 -5.5141 -4.5296 -4.5293 -4.4880 -4.4859 -4.4847 -4.4818 6.4021 6.4023 11.6929 11.6979 11.8353 11.8460 11.9188 11.9354 12.9070 12.9327 12.9616 12.9883 16.2728 16.2837 16.3675 16.3710 16.5483 16.5511 17.5753 17.5811 17.8889 17.8955 19.9849 19.9867 20.9759 21.0544 k = 0.0614 0.0354 0.1002 ( 2705 PWs) bands (ev): -61.9834 -61.9834 -39.2932 -39.2932 -32.5975 -32.5975 -28.7021 -28.7020 -28.7020 -28.7020 -16.8675 -16.8675 -14.7747 -14.7747 -14.7736 -14.7734 -5.5196 -5.5194 -5.5182 -5.5143 -4.5291 -4.5290 -4.4876 -4.4857 -4.4846 -4.4820 6.3762 6.3764 11.7001 11.7042 11.8265 11.8359 11.8971 11.9128 12.8989 12.9221 12.9437 12.9678 16.3156 16.3249 16.3974 16.4025 16.5640 16.5652 17.6608 17.6663 17.9267 17.9331 19.9359 19.9371 21.0501 21.1087 k = 0.0545 0.0315 0.0891 ( 2705 PWs) bands (ev): -61.9834 -61.9834 -39.2932 -39.2932 -32.5975 -32.5975 -28.7020 -28.7020 -28.7020 -28.7020 -16.8674 -16.8673 -14.7744 -14.7744 -14.7735 -14.7734 -5.5192 -5.5189 -5.5178 -5.5145 -4.5287 -4.5286 -4.4873 -4.4856 -4.4845 -4.4822 6.3529 6.3530 11.7056 11.7087 11.8196 11.8279 11.8779 11.8927 12.8917 12.9125 12.9277 12.9492 16.3542 16.3620 16.4230 16.4293 16.5800 16.5800 17.7416 17.7468 17.9609 17.9670 19.8884 19.8893 21.1166 21.1582 k = 0.0477 0.0276 0.0779 ( 2709 PWs) bands (ev): -61.9834 -61.9834 -39.2933 -39.2933 -32.5975 -32.5975 -28.7020 -28.7020 -28.7020 -28.7020 -16.8672 -16.8672 -14.7741 -14.7741 -14.7734 -14.7733 -5.5189 -5.5185 -5.5175 -5.5147 -4.5284 -4.5284 -4.4869 -4.4854 -4.4844 -4.4825 6.3322 6.3323 11.7090 11.7113 11.8149 11.8221 11.8614 11.8751 12.8854 12.9038 12.9136 12.9325 16.3887 16.3949 16.4443 16.4513 16.5954 16.5961 17.8167 17.8215 17.9914 17.9970 19.8440 19.8446 21.1738 21.2014 k = 0.0409 0.0236 0.0668 ( 2713 PWs) bands (ev): -61.9834 -61.9834 -39.2933 -39.2933 -32.5975 -32.5975 -28.7020 -28.7020 -28.7020 -28.7020 -16.8671 -16.8671 -14.7739 -14.7739 -14.7734 -14.7733 -5.5186 -5.5181 -5.5172 -5.5149 -4.5282 -4.5281 -4.4866 -4.4853 -4.4844 -4.4828 6.3141 6.3142 11.7106 11.7120 11.8121 11.8184 11.8475 11.8598 12.8802 12.8961 12.9015 12.9177 16.4190 16.4238 16.4617 16.4685 16.6107 16.6116 17.8850 17.8894 18.0181 18.0232 19.8038 19.8042 21.2198 21.2367 k = 0.0341 0.0197 0.0557 ( 2713 PWs) bands (ev): -61.9834 -61.9834 -39.2934 -39.2934 -32.5974 -32.5974 -28.7020 -28.7020 -28.7020 -28.7020 -16.8670 -16.8670 -14.7737 -14.7736 -14.7733 -14.7732 -5.5182 -5.5177 -5.5169 -5.5152 -4.5280 -4.5279 -4.4863 -4.4852 -4.4844 -4.4831 6.2988 6.2988 11.7104 11.7113 11.8111 11.8164 11.8363 11.8469 12.8760 12.8893 12.8915 12.9050 16.4449 16.4484 16.4754 16.4818 16.6253 16.6261 17.9456 17.9493 18.0410 18.0453 19.7685 19.7688 21.2537 21.2628 k = 0.0273 0.0157 0.0445 ( 2713 PWs) bands (ev): -61.9834 -61.9834 -39.2934 -39.2934 -32.5974 -32.5974 -28.7020 -28.7020 -28.7020 -28.7020 -16.8670 -16.8670 -14.7735 -14.7735 -14.7733 -14.7732 -5.5179 -5.5174 -5.5167 -5.5155 -4.5277 -4.5277 -4.4859 -4.4850 -4.4843 -4.4833 6.2862 6.2862 11.7092 11.7096 11.8113 11.8156 11.8275 11.8363 12.8728 12.8834 12.8835 12.8943 16.4663 16.4688 16.4861 16.4915 16.6384 16.6389 17.9971 18.0003 18.0599 18.0634 19.7389 19.7390 21.2756 21.2799 k = 0.0205 0.0118 0.0334 ( 2713 PWs) bands (ev): -61.9834 -61.9834 -39.2934 -39.2934 -32.5974 -32.5974 -28.7020 -28.7020 -28.7020 -28.7020 -16.8669 -16.8669 -14.7733 -14.7733 -14.7732 -14.7732 -5.5176 -5.5171 -5.5166 -5.5157 -4.5276 -4.5276 -4.4856 -4.4849 -4.4844 -4.4836 6.2764 6.2764 11.7075 11.7077 11.8122 11.8155 11.8212 11.8279 12.8707 12.8774 12.8788 12.8856 16.4831 16.4848 16.4942 16.4984 16.6491 16.6494 18.0387 18.0411 18.0747 18.0775 19.7154 19.7154 21.2876 21.2892 k = 0.0136 0.0079 0.0223 ( 2713 PWs) bands (ev): -61.9834 -61.9834 -39.2934 -39.2934 -32.5974 -32.5974 -28.7020 -28.7020 -28.7020 -28.7020 -16.8669 -16.8669 -14.7732 -14.7732 -14.7732 -14.7732 -5.5172 -5.5169 -5.5165 -5.5160 -4.5275 -4.5275 -4.4852 -4.4847 -4.4844 -4.4839 6.2693 6.2693 11.7059 11.7059 11.8133 11.8155 11.8171 11.8217 12.8697 12.8735 12.8751 12.8789 16.4953 16.4963 16.5000 16.5028 16.6571 16.6572 18.0693 18.0710 18.0855 18.0874 19.6983 19.6983 21.2925 21.2929 k = 0.0068 0.0039 0.0111 ( 2713 PWs) bands (ev): -61.9834 -61.9834 -39.2934 -39.2934 -32.5974 -32.5974 -28.7020 -28.7020 -28.7020 -28.7020 -16.8668 -16.8668 -14.7732 -14.7732 -14.7732 -14.7732 -5.5169 -5.5167 -5.5165 -5.5163 -4.5274 -4.5274 -4.4849 -4.4846 -4.4845 -4.4842 6.2651 6.2651 11.7047 11.7047 11.8143 11.8152 11.8155 11.8174 12.8698 12.8714 12.8725 12.8741 16.5027 16.5031 16.5036 16.5050 16.6620 16.6620 18.0882 18.0890 18.0922 18.0931 19.6880 19.6880 21.2938 21.2939 k = 0.0000 0.0000 0.0000 ( 2733 PWs) bands (ev): -61.9835 -61.9835 -39.2937 -39.2937 -32.5975 -32.5975 -28.7020 -28.7020 -28.7020 -28.7020 -16.8669 -16.8669 -14.7732 -14.7732 -14.7732 -14.7732 -5.5168 -5.5168 -5.5168 -5.5168 -4.5276 -4.5276 -4.4848 -4.4848 -4.4847 -4.4847 6.2637 6.2637 11.7042 11.7042 11.8151 11.8151 11.8151 11.8151 12.8711 12.8711 12.8711 12.8711 16.5053 16.5053 16.5053 16.5053 16.6637 16.6637 18.0946 18.0946 18.0946 18.0946 19.6845 19.6845 21.2939 21.2939 k = 0.0000 0.0000 0.0000 ( 2733 PWs) bands (ev): -61.9835 -61.9835 -39.2937 -39.2937 -32.5975 -32.5975 -28.7020 -28.7020 -28.7020 -28.7020 -16.8669 -16.8669 -14.7732 -14.7732 -14.7732 -14.7732 -5.5168 -5.5168 -5.5168 -5.5168 -4.5276 -4.5276 -4.4848 -4.4848 -4.4847 -4.4847 6.2637 6.2637 11.7042 11.7042 11.8151 11.8151 11.8151 11.8151 12.8711 12.8711 12.8711 12.8711 16.5053 16.5053 16.5053 16.5053 16.6637 16.6637 18.0946 18.0946 18.0946 18.0946 19.6845 19.6845 21.2939 21.2939 k = 0.0111 0.0064 0.0045 ( 2709 PWs) bands (ev): -61.9834 -61.9834 -39.2933 -39.2933 -32.5974 -32.5974 -28.7020 -28.7020 -28.7020 -28.7020 -16.8668 -16.8668 -14.7732 -14.7732 -14.7731 -14.7731 -5.5169 -5.5166 -5.5166 -5.5162 -4.5274 -4.5274 -4.4848 -4.4845 -4.4845 -4.4842 6.2651 6.2651 11.7047 11.7047 11.8147 11.8152 11.8152 11.8175 12.8697 12.8719 12.8719 12.8742 16.5029 16.5029 16.5036 16.5051 16.6620 16.6620 18.0902 18.0905 18.0905 18.0916 19.6879 19.6879 21.2938 21.2938 k = 0.0222 0.0128 0.0091 ( 2709 PWs) bands (ev): -61.9834 -61.9834 -39.2933 -39.2933 -32.5974 -32.5974 -28.7020 -28.7020 -28.7020 -28.7020 -16.8668 -16.8668 -14.7732 -14.7732 -14.7732 -14.7731 -5.5172 -5.5167 -5.5167 -5.5159 -4.5274 -4.5274 -4.4852 -4.4845 -4.4845 -4.4838 6.2693 6.2693 11.7059 11.7059 11.8152 11.8152 11.8158 11.8214 12.8699 12.8742 12.8742 12.8787 16.4957 16.4957 16.5000 16.5031 16.6572 16.6572 18.0776 18.0776 18.0778 18.0806 19.6982 19.6982 21.2925 21.2925 k = 0.0333 0.0192 0.0136 ( 2709 PWs) bands (ev): -61.9834 -61.9834 -39.2933 -39.2933 -32.5974 -32.5974 -28.7020 -28.7020 -28.7020 -28.7020 -16.8669 -16.8669 -14.7733 -14.7733 -14.7732 -14.7732 -5.5175 -5.5168 -5.5168 -5.5156 -4.5275 -4.5275 -4.4855 -4.4846 -4.4846 -4.4835 6.2763 6.2763 11.7078 11.7078 11.8153 11.8153 11.8187 11.8270 12.8715 12.8781 12.8781 12.8848 16.4835 16.4835 16.4945 16.4992 16.6492 16.6492 18.0564 18.0564 18.0578 18.0620 19.7152 19.7152 21.2866 21.2866 k = 0.0444 0.0257 0.0181 ( 2709 PWs) bands (ev): -61.9834 -61.9834 -39.2933 -39.2933 -32.5974 -32.5974 -28.7020 -28.7020 -28.7020 -28.7020 -16.8669 -16.8669 -14.7735 -14.7735 -14.7733 -14.7732 -5.5178 -5.5171 -5.5171 -5.5153 -4.5277 -4.5277 -4.4859 -4.4846 -4.4846 -4.4832 6.2861 6.2861 11.7102 11.7102 11.8158 11.8158 11.8232 11.8343 12.8747 12.8835 12.8835 12.8924 16.4665 16.4665 16.4871 16.4934 16.6384 16.6384 18.0274 18.0274 18.0307 18.0361 19.7384 19.7384 21.2703 21.2703 k = 0.0556 0.0321 0.0227 ( 2709 PWs) bands (ev): -61.9834 -61.9834 -39.2933 -39.2933 -32.5974 -32.5974 -28.7020 -28.7020 -28.7020 -28.7020 -16.8670 -16.8670 -14.7736 -14.7736 -14.7733 -14.7732 -5.5182 -5.5174 -5.5173 -5.5150 -4.5279 -4.5279 -4.4863 -4.4847 -4.4847 -4.4830 6.2987 6.2987 11.7127 11.7127 11.8170 11.8170 11.8294 11.8432 12.8795 12.8904 12.8904 12.9016 16.4443 16.4443 16.4778 16.4857 16.6250 16.6250 17.9911 17.9911 17.9968 18.0033 19.7676 19.7676 21.2355 21.2355 k = 0.0667 0.0385 0.0272 ( 2709 PWs) bands (ev): -61.9834 -61.9834 -39.2933 -39.2933 -32.5974 -32.5974 -28.7020 -28.7020 -28.7020 -28.7020 -16.8671 -16.8671 -14.7739 -14.7739 -14.7734 -14.7733 -5.5185 -5.5177 -5.5177 -5.5148 -4.5281 -4.5281 -4.4866 -4.4848 -4.4848 -4.4827 6.3140 6.3140 11.7149 11.7149 11.8193 11.8193 11.8372 11.8538 12.8858 12.8988 12.8988 12.9124 16.4172 16.4172 16.4664 16.4761 16.6090 16.6090 17.9483 17.9483 17.9567 17.9642 19.8018 19.8018 21.1763 21.1763 k = 0.0778 0.0449 0.0318 ( 2703 PWs) bands (ev): -61.9834 -61.9834 -39.2932 -39.2932 -32.5974 -32.5974 -28.7020 -28.7020 -28.7020 -28.7020 -16.8672 -16.8672 -14.7741 -14.7741 -14.7734 -14.7733 -5.5188 -5.5180 -5.5180 -5.5145 -4.5283 -4.5283 -4.4869 -4.4849 -4.4849 -4.4824 6.3319 6.3319 11.7165 11.7165 11.8233 11.8233 11.8467 11.8660 12.8937 12.9088 12.9088 12.9248 16.3851 16.3851 16.4530 16.4645 16.5907 16.5907 17.8995 17.8995 17.9110 17.9192 19.8402 19.8402 21.0929 21.0929 k = 0.0889 0.0513 0.0363 ( 2703 PWs) bands (ev): -61.9834 -61.9834 -39.2932 -39.2932 -32.5975 -32.5975 -28.7020 -28.7020 -28.7020 -28.7020 -16.8673 -16.8673 -14.7744 -14.7744 -14.7735 -14.7734 -5.5191 -5.5185 -5.5185 -5.5142 -4.5287 -4.5287 -4.4873 -4.4850 -4.4850 -4.4822 6.3526 6.3526 11.7169 11.7169 11.8294 11.8294 11.8578 11.8798 12.9031 12.9203 12.9203 12.9386 16.3482 16.3482 16.4375 16.4508 16.5701 16.5701 17.8457 17.8457 17.8602 17.8692 19.8811 19.8811 20.9911 20.9911 k = 0.1000 0.0577 0.0408 ( 2697 PWs) bands (ev): -61.9834 -61.9834 -39.2931 -39.2931 -32.5974 -32.5974 -28.7020 -28.7020 -28.7020 -28.7020 -16.8675 -16.8675 -14.7747 -14.7747 -14.7736 -14.7734 -5.5193 -5.5189 -5.5189 -5.5140 -4.5290 -4.5290 -4.4875 -4.4851 -4.4851 -4.4819 6.3758 6.3758 11.7160 11.7160 11.8378 11.8378 11.8704 11.8952 12.9141 12.9334 12.9334 12.9541 16.3068 16.3068 16.4198 16.4351 16.5472 16.5472 17.7876 17.7876 17.8052 17.8145 19.9222 19.9222 20.8786 20.8786 k = 0.1111 0.0642 0.0454 ( 2698 PWs) bands (ev): -61.9834 -61.9834 -39.2931 -39.2931 -32.5975 -32.5975 -28.7021 -28.7021 -28.7020 -28.7020 -16.8676 -16.8676 -14.7750 -14.7750 -14.7737 -14.7735 -5.5196 -5.5195 -5.5195 -5.5137 -4.5294 -4.5294 -4.4879 -4.4852 -4.4852 -4.4817 6.4016 6.4016 11.7136 11.7136 11.8486 11.8486 11.8846 11.9121 12.9265 12.9479 12.9479 12.9711 16.2611 16.2611 16.3998 16.4171 16.5219 16.5219 17.7260 17.7260 17.7464 17.7560 19.9588 19.9588 20.7636 20.7636 k = 0.1222 0.0706 0.0499 ( 2698 PWs) bands (ev): -61.9834 -61.9834 -39.2930 -39.2930 -32.5975 -32.5975 -28.7021 -28.7021 -28.7020 -28.7020 -16.8678 -16.8678 -14.7754 -14.7754 -14.7738 -14.7736 -5.5202 -5.5202 -5.5199 -5.5136 -4.5298 -4.5298 -4.4882 -4.4854 -4.4854 -4.4815 6.4298 6.4298 11.7099 11.7099 11.8619 11.8619 11.9003 11.9305 12.9405 12.9640 12.9640 12.9895 16.2115 16.2115 16.3773 16.3969 16.4941 16.4941 17.6615 17.6615 17.6846 17.6943 19.9827 19.9827 20.6571 20.6571 k = 0.1333 0.0770 0.0544 ( 2698 PWs) bands (ev): -61.9834 -61.9834 -39.2930 -39.2930 -32.5975 -32.5975 -28.7021 -28.7021 -28.7020 -28.7020 -16.8680 -16.8680 -14.7758 -14.7758 -14.7739 -14.7737 -5.5208 -5.5208 -5.5201 -5.5134 -4.5303 -4.5303 -4.4886 -4.4855 -4.4855 -4.4814 6.4605 6.4605 11.7051 11.7051 11.8774 11.8774 11.9175 11.9504 12.9560 12.9815 12.9815 13.0096 16.1584 16.1584 16.3524 16.3743 16.4636 16.4636 17.5950 17.5950 17.6204 17.6300 19.9799 19.9799 20.5749 20.5749 k = 0.1444 0.0834 0.0590 ( 2698 PWs) bands (ev): -61.9834 -61.9834 -39.2930 -39.2930 -32.5975 -32.5975 -28.7021 -28.7021 -28.7020 -28.7020 -16.8682 -16.8682 -14.7763 -14.7763 -14.7740 -14.7738 -5.5216 -5.5216 -5.5204 -5.5132 -4.5308 -4.5308 -4.4889 -4.4857 -4.4857 -4.4813 6.4935 6.4935 11.6994 11.6994 11.8950 11.8950 11.9361 11.9716 12.9731 13.0005 13.0005 13.0311 16.1021 16.1021 16.3249 16.3492 16.4304 16.4304 17.5271 17.5271 17.5545 17.5637 19.9345 19.9345 20.5342 20.5342 k = 0.1556 0.0898 0.0635 ( 2698 PWs) bands (ev): -61.9834 -61.9834 -39.2929 -39.2929 -32.5975 -32.5975 -28.7022 -28.7022 -28.7020 -28.7020 -16.8684 -16.8684 -14.7767 -14.7767 -14.7741 -14.7739 -5.5223 -5.5223 -5.5206 -5.5131 -4.5314 -4.5314 -4.4892 -4.4859 -4.4859 -4.4812 6.5287 6.5287 11.6930 11.6930 11.9145 11.9145 11.9561 11.9942 12.9916 13.0211 13.0211 13.0542 16.0429 16.0429 16.2946 16.3217 16.3943 16.3943 17.4584 17.4584 17.4873 17.4960 19.8440 19.8440 20.5380 20.5380 k = 0.1667 0.0962 0.0680 ( 2692 PWs) bands (ev): -61.9834 -61.9834 -39.2928 -39.2928 -32.5975 -32.5975 -28.7022 -28.7022 -28.7020 -28.7020 -16.8686 -16.8686 -14.7772 -14.7772 -14.7742 -14.7740 -5.5230 -5.5230 -5.5209 -5.5130 -4.5318 -4.5318 -4.4895 -4.4860 -4.4860 -4.4811 6.5660 6.5660 11.6862 11.6862 11.9357 11.9357 11.9775 12.0181 13.0117 13.0430 13.0430 13.0788 15.9815 15.9815 16.2615 16.2914 16.3552 16.3552 17.3895 17.3895 17.4196 17.4275 19.7214 19.7214 20.5740 20.5740 k = 0.1778 0.1026 0.0726 ( 2695 PWs) bands (ev): -61.9834 -61.9834 -39.2928 -39.2928 -32.5975 -32.5975 -28.7022 -28.7022 -28.7020 -28.7020 -16.8688 -16.8688 -14.7777 -14.7777 -14.7743 -14.7741 -5.5239 -5.5239 -5.5211 -5.5129 -4.5325 -4.5325 -4.4898 -4.4862 -4.4862 -4.4811 6.6053 6.6053 11.6789 11.6789 11.9585 11.9585 12.0001 12.0432 13.0333 13.0665 13.0665 13.1049 15.9177 15.9177 16.2254 16.2584 16.3129 16.3129 17.3209 17.3209 17.3518 17.3588 19.5803 19.5803 20.6288 20.6288 k = 0.1889 0.1091 0.0771 ( 2689 PWs) bands (ev): -61.9833 -61.9833 -39.2927 -39.2927 -32.5975 -32.5975 -28.7023 -28.7023 -28.7020 -28.7020 -16.8690 -16.8690 -14.7782 -14.7782 -14.7744 -14.7742 -5.5247 -5.5247 -5.5212 -5.5127 -4.5331 -4.5331 -4.4900 -4.4863 -4.4863 -4.4810 6.6466 6.6466 11.6715 11.6715 11.9828 11.9828 12.0239 12.0694 13.0564 13.0914 13.0914 13.1326 15.8521 15.8521 16.1863 16.2225 16.2676 16.2676 17.2530 17.2530 17.2844 17.2902 19.4294 19.4294 20.6939 20.6939 k = 0.2000 0.1155 0.0816 ( 2677 PWs) bands (ev): -61.9833 -61.9833 -39.2925 -39.2925 -32.5975 -32.5975 -28.7023 -28.7023 -28.7020 -28.7020 -16.8692 -16.8692 -14.7787 -14.7787 -14.7745 -14.7743 -5.5254 -5.5254 -5.5213 -5.5126 -4.5336 -4.5336 -4.4901 -4.4864 -4.4864 -4.4809 6.6896 6.6896 11.6641 11.6641 12.0084 12.0084 12.0489 12.0968 13.0810 13.1176 13.1176 13.1617 15.7851 15.7851 16.1441 16.1836 16.2191 16.2191 17.1863 17.1863 17.2178 17.2224 19.2733 19.2733 20.7646 20.7646 k = 0.2111 0.1219 0.0862 ( 2683 PWs) bands (ev): -61.9833 -61.9833 -39.2926 -39.2926 -32.5975 -32.5975 -28.7023 -28.7023 -28.7020 -28.7020 -16.8695 -16.8695 -14.7792 -14.7792 -14.7747 -14.7744 -5.5265 -5.5265 -5.5215 -5.5126 -4.5343 -4.5343 -4.4904 -4.4866 -4.4866 -4.4810 6.7342 6.7342 11.6567 11.6567 12.0353 12.0353 12.0750 12.1251 13.1070 13.1452 13.1452 13.1921 15.7166 15.7166 16.0985 16.1416 16.1673 16.1673 17.1210 17.1210 17.1525 17.1557 19.1147 19.1147 20.8380 20.8380 k = 0.2222 0.1283 0.0907 ( 2689 PWs) bands (ev): -61.9833 -61.9833 -39.2926 -39.2926 -32.5975 -32.5975 -28.7024 -28.7024 -28.7020 -28.7020 -16.8698 -16.8698 -14.7798 -14.7798 -14.7748 -14.7745 -5.5275 -5.5275 -5.5216 -5.5127 -4.5351 -4.5351 -4.4907 -4.4868 -4.4868 -4.4811 6.7803 6.7803 11.6494 11.6494 12.0633 12.0633 12.1020 12.1543 13.1344 13.1741 13.1741 13.2240 15.6474 15.6474 16.0498 16.0966 16.1125 16.1125 17.0573 17.0574 17.0888 17.0904 18.9555 18.9555 20.9121 20.9121 k = 0.2333 0.1347 0.0953 ( 2683 PWs) bands (ev): -61.9833 -61.9833 -39.2925 -39.2925 -32.5975 -32.5975 -28.7024 -28.7024 -28.7020 -28.7020 -16.8700 -16.8700 -14.7803 -14.7803 -14.7749 -14.7747 -5.5284 -5.5284 -5.5217 -5.5126 -4.5357 -4.5357 -4.4908 -4.4869 -4.4869 -4.4811 6.8277 6.8277 11.6424 11.6424 12.0924 12.0924 12.1300 12.1842 13.1633 13.2043 13.2043 13.2574 15.5775 15.5775 15.9979 16.0485 16.0548 16.0548 16.9956 16.9956 17.0270 17.0270 18.7970 18.7970 20.9854 20.9854 k = 0.2444 0.1411 0.0998 ( 2689 PWs) bands (ev): -61.9833 -61.9833 -39.2925 -39.2925 -32.5975 -32.5975 -28.7025 -28.7025 -28.7020 -28.7020 -16.8703 -16.8703 -14.7809 -14.7809 -14.7751 -14.7748 -5.5294 -5.5294 -5.5218 -5.5127 -4.5365 -4.5365 -4.4910 -4.4871 -4.4871 -4.4813 6.8761 6.8761 11.6356 11.6356 12.1224 12.1224 12.1588 12.2149 13.1936 13.2358 13.2358 13.2920 15.5074 15.5074 15.9428 15.9944 15.9944 15.9973 16.9357 16.9357 16.9656 16.9671 18.6401 18.6401 21.0569 21.0569 k = 0.2556 0.1475 0.1043 ( 2683 PWs) bands (ev): -61.9833 -61.9833 -39.2924 -39.2924 -32.5975 -32.5975 -28.7025 -28.7025 -28.7020 -28.7020 -16.8705 -16.8705 -14.7814 -14.7814 -14.7752 -14.7749 -5.5303 -5.5303 -5.5219 -5.5127 -4.5371 -4.5371 -4.4911 -4.4873 -4.4873 -4.4814 6.9256 6.9256 11.6292 11.6292 12.1532 12.1532 12.1884 12.2462 13.2254 13.2684 13.2684 13.3281 15.4372 15.4372 15.8850 15.9316 15.9316 15.9434 16.8778 16.8778 16.9064 16.9096 18.4856 18.4856 21.1256 21.1256 k = 0.2667 0.1540 0.1089 ( 2671 PWs) bands (ev): -61.9833 -61.9833 -39.2922 -39.2922 -32.5975 -32.5975 -28.7025 -28.7025 -28.7020 -28.7020 -16.8707 -16.8707 -14.7820 -14.7820 -14.7753 -14.7750 -5.5311 -5.5311 -5.5218 -5.5127 -4.5378 -4.5378 -4.4910 -4.4873 -4.4873 -4.4813 6.9757 6.9757 11.6233 11.6233 12.1848 12.1848 12.2186 12.2779 13.2585 13.3022 13.3022 13.3654 15.3672 15.3672 15.8243 15.8667 15.8667 15.8867 16.8220 16.8220 16.8498 16.8544 18.3341 18.3341 21.1908 21.1908 k = 0.2778 0.1604 0.1134 ( 2674 PWs) bands (ev): -61.9833 -61.9833 -39.2922 -39.2922 -32.5975 -32.5975 -28.7026 -28.7026 -28.7020 -28.7020 -16.8710 -16.8710 -14.7825 -14.7825 -14.7754 -14.7752 -5.5321 -5.5321 -5.5218 -5.5128 -4.5386 -4.5386 -4.4910 -4.4875 -4.4875 -4.4815 7.0263 7.0263 11.6177 11.6177 12.2169 12.2169 12.2494 12.3099 13.2930 13.3370 13.3370 13.4040 15.2976 15.2976 15.7611 15.7999 15.7999 15.8274 16.7679 16.7679 16.7954 16.8014 18.1862 18.1862 21.2518 21.2518 k = 0.2889 0.1668 0.1179 ( 2674 PWs) bands (ev): -61.9833 -61.9833 -39.2922 -39.2922 -32.5976 -32.5976 -28.7026 -28.7026 -28.7020 -28.7020 -16.8712 -16.8712 -14.7831 -14.7831 -14.7756 -14.7753 -5.5331 -5.5331 -5.5218 -5.5130 -4.5393 -4.5393 -4.4911 -4.4876 -4.4876 -4.4817 7.0772 7.0772 11.6127 11.6127 12.2494 12.2494 12.2805 12.3420 13.3288 13.3728 13.3728 13.4438 15.2288 15.2288 15.6956 15.7317 15.7317 15.7658 16.7157 16.7157 16.7435 16.7508 18.0424 18.0424 21.3084 21.3084 k = 0.3000 0.1732 0.1225 ( 2674 PWs) bands (ev): -61.9833 -61.9833 -39.2922 -39.2922 -32.5976 -32.5976 -28.7026 -28.7026 -28.7020 -28.7020 -16.8715 -16.8715 -14.7836 -14.7836 -14.7757 -14.7754 -5.5340 -5.5340 -5.5218 -5.5131 -4.5401 -4.5401 -4.4911 -4.4877 -4.4877 -4.4819 7.1281 7.1281 11.6081 11.6081 12.2823 12.2823 12.3119 12.3742 13.3660 13.4095 13.4095 13.4848 15.1611 15.1611 15.6282 15.6624 15.6624 15.7022 16.6654 16.6654 16.6940 16.7024 17.9033 17.9033 21.3603 21.3603 k = 0.3111 0.1796 0.1270 ( 2674 PWs) bands (ev): -61.9833 -61.9833 -39.2921 -39.2921 -32.5976 -32.5976 -28.7027 -28.7027 -28.7020 -28.7020 -16.8717 -16.8717 -14.7841 -14.7841 -14.7758 -14.7756 -5.5350 -5.5350 -5.5218 -5.5133 -4.5408 -4.5408 -4.4911 -4.4878 -4.4878 -4.4822 7.1788 7.1788 11.6041 11.6041 12.3153 12.3153 12.3434 12.4061 13.4044 13.4469 13.4469 13.5268 15.0948 15.0948 15.5593 15.5923 15.5923 15.6369 16.6168 16.6168 16.6470 16.6563 17.7691 17.7691 21.4074 21.4074 k = 0.3222 0.1860 0.1315 ( 2680 PWs) bands (ev): -61.9833 -61.9833 -39.2922 -39.2922 -32.5976 -32.5976 -28.7027 -28.7027 -28.7020 -28.7020 -16.8719 -16.8719 -14.7846 -14.7846 -14.7759 -14.7757 -5.5359 -5.5359 -5.5218 -5.5136 -4.5415 -4.5415 -4.4912 -4.4880 -4.4880 -4.4825 7.2289 7.2289 11.6007 11.6007 12.3483 12.3483 12.3749 12.4377 13.4441 13.4851 13.4851 13.5699 15.0300 15.0300 15.4890 15.5219 15.5219 15.5703 16.5700 16.5700 16.6023 16.6124 17.6405 17.6405 21.4497 21.4497 k = 0.3333 0.1925 0.1361 ( 2695 PWs) bands (ev): -61.9833 -61.9833 -39.2924 -39.2924 -32.5976 -32.5976 -28.7028 -28.7028 -28.7020 -28.7020 -16.8722 -16.8722 -14.7851 -14.7851 -14.7761 -14.7759 -5.5369 -5.5369 -5.5218 -5.5139 -4.5424 -4.5424 -4.4914 -4.4882 -4.4882 -4.4830 7.2782 7.2782 11.5977 11.5977 12.3811 12.3811 12.4063 12.4687 13.4850 13.5237 13.5237 13.6139 14.9671 14.9671 15.4178 15.4513 15.4513 15.5026 16.5249 16.5249 16.5599 16.5706 17.5177 17.5177 21.4874 21.4874 k = 0.3444 0.1989 0.1406 ( 2686 PWs) bands (ev): -61.9833 -61.9833 -39.2922 -39.2922 -32.5976 -32.5976 -28.7028 -28.7028 -28.7020 -28.7020 -16.8724 -16.8724 -14.7856 -14.7856 -14.7762 -14.7760 -5.5377 -5.5377 -5.5216 -5.5141 -4.5429 -4.5429 -4.4913 -4.4881 -4.4881 -4.4832 7.3265 7.3265 11.5953 11.5953 12.4136 12.4136 12.4373 12.4990 13.5273 13.5629 13.5629 13.6589 14.9066 14.9066 15.3460 15.3812 15.3812 15.4344 16.4817 16.4817 16.5200 16.5310 17.4012 17.4012 21.5205 21.5205 k = 0.3556 0.2053 0.1452 ( 2680 PWs) bands (ev): -61.9833 -61.9833 -39.2921 -39.2921 -32.5976 -32.5976 -28.7028 -28.7028 -28.7020 -28.7020 -16.8726 -16.8726 -14.7860 -14.7860 -14.7763 -14.7761 -5.5384 -5.5384 -5.5214 -5.5142 -4.5435 -4.5435 -4.4911 -4.4881 -4.4881 -4.4834 7.3733 7.3733 11.5933 11.5933 12.4455 12.4455 12.4679 12.5284 13.5706 13.6023 13.6023 13.7047 14.8486 14.8486 15.2741 15.3117 15.3117 15.3657 16.4404 16.4404 16.4824 16.4937 17.2913 17.2913 21.5491 21.5491 k = 0.3667 0.2117 0.1497 ( 2680 PWs) bands (ev): -61.9833 -61.9833 -39.2921 -39.2921 -32.5976 -32.5976 -28.7028 -28.7028 -28.7020 -28.7020 -16.8728 -16.8728 -14.7864 -14.7864 -14.7764 -14.7762 -5.5392 -5.5392 -5.5213 -5.5145 -4.5441 -4.5441 -4.4910 -4.4882 -4.4882 -4.4838 7.4183 7.4183 11.5918 11.5918 12.4766 12.4766 12.4977 12.5565 13.6152 13.6417 13.6417 13.7512 14.7935 14.7935 15.2022 15.2431 15.2431 15.2970 16.4010 16.4010 16.4472 16.4584 17.1883 17.1883 21.5727 21.5727 k = 0.3778 0.2181 0.1542 ( 2674 PWs) bands (ev): -61.9833 -61.9833 -39.2919 -39.2919 -32.5976 -32.5976 -28.7029 -28.7029 -28.7020 -28.7020 -16.8729 -16.8729 -14.7868 -14.7868 -14.7764 -14.7763 -5.5398 -5.5398 -5.5211 -5.5148 -4.5446 -4.5446 -4.4908 -4.4883 -4.4883 -4.4840 7.4613 7.4613 11.5908 11.5908 12.5066 12.5066 12.5266 12.5832 13.6608 13.6810 13.6810 13.7982 14.7418 14.7418 15.1308 15.1757 15.1757 15.2286 16.3637 16.3637 16.4143 16.4254 17.0927 17.0927 21.5897 21.5897 k = 0.3889 0.2245 0.1588 ( 2674 PWs) bands (ev): -61.9833 -61.9833 -39.2919 -39.2919 -32.5976 -32.5976 -28.7029 -28.7029 -28.7020 -28.7020 -16.8731 -16.8731 -14.7872 -14.7872 -14.7765 -14.7764 -5.5404 -5.5404 -5.5209 -5.5151 -4.5451 -4.5451 -4.4906 -4.4883 -4.4883 -4.4844 7.5020 7.5020 11.5901 11.5901 12.5354 12.5354 12.5543 12.6083 13.7074 13.7198 13.7198 13.8455 14.6938 14.6938 15.0602 15.1100 15.1100 15.1606 16.3287 16.3287 16.3839 16.3946 17.0044 17.0044 21.5961 21.5961 k = 0.4000 0.2309 0.1633 ( 2689 PWs) bands (ev): -61.9833 -61.9833 -39.2921 -39.2921 -32.5976 -32.5976 -28.7029 -28.7029 -28.7020 -28.7020 -16.8733 -16.8733 -14.7875 -14.7875 -14.7766 -14.7765 -5.5413 -5.5413 -5.5208 -5.5154 -4.5458 -4.5458 -4.4906 -4.4885 -4.4885 -4.4849 7.5399 7.5399 11.5896 11.5896 12.5625 12.5625 12.5807 12.6314 13.7548 13.7578 13.7578 13.8930 14.6499 14.6499 14.9908 15.0461 15.0461 15.0934 16.2959 16.2959 16.3559 16.3662 16.9239 16.9239 21.5914 21.5914 k = 0.4111 0.2374 0.1678 ( 2683 PWs) bands (ev): -61.9833 -61.9833 -39.2920 -39.2920 -32.5976 -32.5976 -28.7029 -28.7029 -28.7020 -28.7020 -16.8734 -16.8734 -14.7878 -14.7878 -14.7767 -14.7765 -5.5417 -5.5417 -5.5205 -5.5157 -4.5461 -4.5461 -4.4904 -4.4885 -4.4885 -4.4852 7.5749 7.5749 11.5895 11.5895 12.5878 12.5878 12.6056 12.6524 13.7947 13.7947 13.8032 13.9403 14.6107 14.6107 14.9232 14.9847 14.9847 15.0274 16.2659 16.2659 16.3307 16.3403 16.8514 16.8514 21.5818 21.5818 k = 0.4222 0.2438 0.1724 ( 2677 PWs) bands (ev): -61.9833 -61.9833 -39.2919 -39.2919 -32.5976 -32.5976 -28.7030 -28.7030 -28.7020 -28.7020 -16.8735 -16.8735 -14.7881 -14.7881 -14.7767 -14.7766 -5.5422 -5.5422 -5.5202 -5.5159 -4.5464 -4.5464 -4.4901 -4.4885 -4.4885 -4.4855 7.6065 7.6065 11.5896 11.5896 12.6111 12.6111 12.6287 12.6712 13.8298 13.8298 13.8521 13.9868 14.5767 14.5767 14.8580 14.9261 14.9261 14.9629 16.2388 16.2388 16.3082 16.3170 16.7871 16.7871 21.5713 21.5713 k = 0.4333 0.2502 0.1769 ( 2677 PWs) bands (ev): -61.9833 -61.9833 -39.2919 -39.2919 -32.5976 -32.5976 -28.7030 -28.7030 -28.7020 -28.7020 -16.8736 -16.8736 -14.7883 -14.7883 -14.7768 -14.7766 -5.5426 -5.5426 -5.5199 -5.5162 -4.5468 -4.5468 -4.4898 -4.4885 -4.4885 -4.4859 7.6346 7.6346 11.5899 11.5899 12.6319 12.6319 12.6498 12.6873 13.8627 13.8627 13.9014 14.0320 14.5483 14.5483 14.7961 14.8707 14.8707 14.9002 16.2146 16.2146 16.2885 16.2964 16.7311 16.7311 21.5614 21.5614 k = 0.4444 0.2566 0.1814 ( 2677 PWs) bands (ev): -61.9833 -61.9833 -39.2919 -39.2919 -32.5976 -32.5976 -28.7030 -28.7030 -28.7020 -28.7020 -16.8737 -16.8737 -14.7885 -14.7885 -14.7768 -14.7767 -5.5430 -5.5430 -5.5197 -5.5165 -4.5471 -4.5471 -4.4896 -4.4885 -4.4885 -4.4863 7.6588 7.6588 11.5902 11.5902 12.6500 12.6500 12.6686 12.7007 13.8925 13.8925 13.9507 14.0745 14.5260 14.5260 14.7387 14.8194 14.8194 14.8399 16.1937 16.1937 16.2718 16.2785 16.6835 16.6835 21.5526 21.5526 k = 0.4556 0.2630 0.1860 ( 2671 PWs) bands (ev): -61.9832 -61.9832 -39.2918 -39.2918 -32.5976 -32.5976 -28.7030 -28.7030 -28.7020 -28.7020 -16.8738 -16.8738 -14.7887 -14.7887 -14.7768 -14.7767 -5.5433 -5.5433 -5.5193 -5.5168 -4.5473 -4.5473 -4.4892 -4.4885 -4.4885 -4.4865 7.6790 7.6790 11.5906 11.5906 12.6653 12.6653 12.6850 12.7113 13.9185 13.9185 13.9991 14.1124 14.5099 14.5099 14.6880 14.7732 14.7732 14.7828 16.1762 16.1762 16.2581 16.2636 16.6445 16.6445 21.5451 21.5451 k = 0.4667 0.2694 0.1905 ( 2665 PWs) bands (ev): -61.9832 -61.9832 -39.2917 -39.2917 -32.5976 -32.5976 -28.7030 -28.7030 -28.7020 -28.7020 -16.8738 -16.8738 -14.7888 -14.7888 -14.7768 -14.7768 -5.5434 -5.5434 -5.5190 -5.5171 -4.5474 -4.5474 -4.4888 -4.4885 -4.4885 -4.4868 7.6949 7.6949 11.5909 11.5909 12.6774 12.6774 12.6987 12.7188 13.9399 13.9399 14.0458 14.1430 14.4999 14.4999 14.6469 14.7299 14.7333 14.7333 16.1624 16.1624 16.2475 16.2517 16.6141 16.6141 21.5392 21.5392 k = 0.4778 0.2758 0.1951 ( 2665 PWs) bands (ev): -61.9832 -61.9832 -39.2917 -39.2917 -32.5976 -32.5976 -28.7030 -28.7030 -28.7020 -28.7020 -16.8739 -16.8739 -14.7889 -14.7889 -14.7768 -14.7768 -5.5436 -5.5436 -5.5187 -5.5175 -4.5475 -4.5475 -4.4885 -4.4885 -4.4885 -4.4872 7.7063 7.7063 11.5912 11.5912 12.6862 12.6862 12.7097 12.7232 13.9557 13.9557 14.0889 14.1620 14.4950 14.4950 14.6195 14.6830 14.7017 14.7017 16.1525 16.1525 16.2401 16.2430 16.5924 16.5924 21.5350 21.5350 k = 0.4889 0.2823 0.1996 ( 2683 PWs) bands (ev): -61.9833 -61.9833 -39.2919 -39.2919 -32.5977 -32.5977 -28.7030 -28.7030 -28.7020 -28.7020 -16.8740 -16.8740 -14.7890 -14.7890 -14.7769 -14.7769 -5.5438 -5.5438 -5.5187 -5.5180 -4.5478 -4.5478 -4.4888 -4.4888 -4.4884 -4.4877 7.7133 7.7133 11.5914 11.5914 12.6915 12.6915 12.7176 12.7244 13.9654 13.9654 14.1258 14.1657 14.4935 14.4935 14.6096 14.6446 14.6809 14.6809 16.1464 16.1464 16.2359 16.2373 16.5793 16.5793 21.5323 21.5323 k = 0.5000 0.2887 0.2041 ( 2692 PWs) bands (ev): -61.9833 -61.9833 -39.2921 -39.2921 -32.5977 -32.5977 -28.7030 -28.7030 -28.7020 -28.7020 -16.8740 -16.8740 -14.7890 -14.7890 -14.7769 -14.7769 -5.5440 -5.5440 -5.5184 -5.5184 -4.5479 -4.5479 -4.4888 -4.4888 -4.4881 -4.4881 7.7155 7.7155 11.5914 11.5914 12.6932 12.6932 12.7226 12.7226 13.9686 13.9686 14.1528 14.1528 14.4933 14.4933 14.6188 14.6188 14.6735 14.6735 16.1443 16.1443 16.2349 16.2349 16.5749 16.5749 21.5314 21.5314 k = 0.5000 0.2887 0.2041 ( 2692 PWs) bands (ev): -61.9833 -61.9833 -39.2921 -39.2921 -32.5977 -32.5977 -28.7030 -28.7030 -28.7020 -28.7020 -16.8740 -16.8740 -14.7890 -14.7890 -14.7769 -14.7769 -5.5440 -5.5440 -5.5184 -5.5184 -4.5479 -4.5479 -4.4888 -4.4888 -4.4881 -4.4881 7.7155 7.7155 11.5914 11.5914 12.6932 12.6932 12.7226 12.7226 13.9686 13.9686 14.1528 14.1528 14.4933 14.4933 14.6188 14.6188 14.6735 14.6735 16.1443 16.1443 16.2349 16.2349 16.5749 16.5749 21.5314 21.5314 k = 0.5039 0.2774 0.2105 ( 2678 PWs) bands (ev): -61.9833 -61.9833 -39.2919 -39.2919 -32.5977 -32.5977 -28.7030 -28.7030 -28.7020 -28.7020 -16.8740 -16.8739 -14.7890 -14.7890 -14.7769 -14.7769 -5.5439 -5.5438 -5.5182 -5.5182 -4.5478 -4.5477 -4.4888 -4.4887 -4.4879 -4.4879 7.7157 7.7167 11.5921 11.5926 12.6924 12.6934 12.7225 12.7226 13.9651 13.9705 14.1519 14.1519 14.4681 14.4953 14.6237 14.6268 14.6668 14.6917 16.1394 16.1505 16.2356 16.2356 16.5718 16.5813 21.5075 21.5205 k = 0.5078 0.2661 0.2169 ( 2674 PWs) bands (ev): -61.9832 -61.9832 -39.2918 -39.2918 -32.5977 -32.5976 -28.7030 -28.7030 -28.7020 -28.7020 -16.8740 -16.8739 -14.7890 -14.7889 -14.7769 -14.7769 -5.5439 -5.5437 -5.5183 -5.5183 -4.5479 -4.5477 -4.4891 -4.4889 -4.4876 -4.4876 7.7173 7.7193 11.5946 11.5957 12.6904 12.6920 12.7223 12.7230 13.9597 13.9705 14.1488 14.1490 14.4311 14.4751 14.6318 14.6422 14.6759 14.7195 16.1357 16.1576 16.2375 16.2376 16.5720 16.5908 21.4566 21.4735 k = 0.5117 0.2548 0.2233 ( 2674 PWs) bands (ev): -61.9832 -61.9832 -39.2918 -39.2918 -32.5977 -32.5976 -28.7030 -28.7030 -28.7020 -28.7020 -16.8740 -16.8738 -14.7890 -14.7889 -14.7769 -14.7769 -5.5440 -5.5436 -5.5184 -5.5184 -4.5479 -4.5477 -4.4895 -4.4892 -4.4873 -4.4873 7.7202 7.7231 11.5989 11.6006 12.6866 12.6880 12.7231 12.7251 13.9525 13.9686 14.1436 14.1443 14.3897 14.4445 14.6395 14.6492 14.7048 14.7530 16.1333 16.1656 16.2405 16.2409 16.5756 16.6031 21.3873 21.4008 k = 0.5156 0.2436 0.2296 ( 2676 PWs) bands (ev): -61.9832 -61.9832 -39.2918 -39.2918 -32.5977 -32.5977 -28.7031 -28.7030 -28.7020 -28.7020 -16.8741 -16.8738 -14.7890 -14.7888 -14.7770 -14.7770 -5.5440 -5.5436 -5.5185 -5.5185 -4.5480 -4.5477 -4.4899 -4.4895 -4.4871 -4.4871 7.7244 7.7284 11.6050 11.6072 12.6799 12.6806 12.7258 12.7297 13.9435 13.9647 14.1361 14.1376 14.3470 14.4103 14.6472 14.6537 14.7412 14.7891 16.1323 16.1743 16.2444 16.2455 16.5829 16.6183 21.3051 21.3129 k = 0.5195 0.2323 0.2360 ( 2680 PWs) bands (ev): -61.9833 -61.9833 -39.2919 -39.2919 -32.5977 -32.5977 -28.7031 -28.7030 -28.7021 -28.7020 -16.8741 -16.8738 -14.7889 -14.7887 -14.7771 -14.7771 -5.5441 -5.5435 -5.5188 -5.5188 -4.5481 -4.5477 -4.4904 -4.4899 -4.4869 -4.4869 7.7300 7.7349 11.6129 11.6155 12.6701 12.6701 12.7307 12.7366 13.9326 13.9587 14.1262 14.1290 14.3047 14.3757 14.6556 14.6589 14.7790 14.8259 16.1328 16.1835 16.2491 16.2513 16.5937 16.6360 21.2130 21.2150 k = 0.5234 0.2210 0.2424 ( 2680 PWs) bands (ev): -61.9833 -61.9833 -39.2919 -39.2918 -32.5977 -32.5977 -28.7031 -28.7030 -28.7021 -28.7021 -16.8741 -16.8737 -14.7889 -14.7886 -14.7771 -14.7771 -5.5441 -5.5435 -5.5190 -5.5190 -4.5483 -4.5477 -4.4908 -4.4902 -4.4867 -4.4867 7.7368 7.7426 11.6223 11.6253 12.6569 12.6575 12.7378 12.7457 13.9200 13.9502 14.1138 14.1185 14.2642 14.3421 14.6649 14.6654 14.8162 14.8623 16.1346 16.1932 16.2543 16.2581 16.6082 16.6562 21.1096 21.1128 k = 0.5273 0.2097 0.2488 ( 2684 PWs) bands (ev): -61.9833 -61.9833 -39.2919 -39.2919 -32.5977 -32.5977 -28.7031 -28.7030 -28.7021 -28.7021 -16.8742 -16.8737 -14.7888 -14.7885 -14.7772 -14.7772 -5.5442 -5.5434 -5.5193 -5.5193 -4.5484 -4.5477 -4.4912 -4.4906 -4.4865 -4.4865 7.7448 7.7516 11.6332 11.6364 12.6414 12.6425 12.7468 12.7566 13.9055 13.9389 14.0986 14.1056 14.2266 14.3108 14.6734 14.6753 14.8519 14.8977 16.1376 16.2033 16.2598 16.2659 16.6262 16.6787 20.9983 21.0060 k = 0.5312 0.1985 0.2552 ( 2686 PWs) bands (ev): -61.9833 -61.9833 -39.2919 -39.2919 -32.5978 -32.5977 -28.7031 -28.7031 -28.7021 -28.7021 -16.8742 -16.8737 -14.7887 -14.7884 -14.7773 -14.7773 -5.5443 -5.5434 -5.5196 -5.5196 -4.5485 -4.5478 -4.4917 -4.4909 -4.4864 -4.4864 7.7541 7.7618 11.6455 11.6488 12.6239 12.6253 12.7576 12.7693 13.8891 13.9243 14.0808 14.0902 14.1936 14.2823 14.6830 14.6870 14.8858 14.9315 16.1418 16.2137 16.2655 16.2746 16.6475 16.7033 20.8823 20.8938 k = 0.5352 0.1872 0.2615 ( 2686 PWs) bands (ev): -61.9833 -61.9833 -39.2919 -39.2919 -32.5978 -32.5977 -28.7032 -28.7031 -28.7022 -28.7022 -16.8742 -16.8736 -14.7886 -14.7883 -14.7775 -14.7774 -5.5443 -5.5433 -5.5199 -5.5199 -4.5486 -4.5479 -4.4921 -4.4912 -4.4863 -4.4862 7.7645 7.7731 11.6588 11.6621 12.6049 12.6065 12.7700 12.7837 13.8710 13.9057 14.0605 14.0720 14.1663 14.2573 14.6940 14.7000 14.9174 14.9636 16.1470 16.2243 16.2711 16.2840 16.6719 16.7300 20.7628 20.7774 k = 0.5391 0.1759 0.2679 ( 2679 PWs) bands (ev): -61.9833 -61.9832 -39.2918 -39.2918 -32.5978 -32.5977 -28.7032 -28.7031 -28.7022 -28.7022 -16.8742 -16.8735 -14.7885 -14.7881 -14.7776 -14.7775 -5.5442 -5.5431 -5.5202 -5.5202 -4.5487 -4.5478 -4.4925 -4.4915 -4.4861 -4.4860 7.7760 7.7855 11.6730 11.6762 12.5847 12.5863 12.7839 12.7996 13.8510 13.8828 14.0381 14.0517 14.1453 14.2359 14.7065 14.7143 14.9466 14.9935 16.1529 16.2351 16.2766 16.2939 16.6992 16.7584 20.6408 20.6580 k = 0.5430 0.1646 0.2743 ( 2675 PWs) bands (ev): -61.9832 -61.9832 -39.2917 -39.2917 -32.5978 -32.5977 -28.7032 -28.7031 -28.7022 -28.7022 -16.8742 -16.8735 -14.7884 -14.7879 -14.7777 -14.7777 -5.5442 -5.5430 -5.5206 -5.5205 -4.5488 -4.5479 -4.4929 -4.4917 -4.4859 -4.4857 7.7885 7.7989 11.6878 11.6906 12.5637 12.5652 12.7994 12.8171 13.8293 13.8556 14.0141 14.0304 14.1296 14.2179 14.7204 14.7300 14.9729 15.0211 16.1594 16.2458 16.2819 16.3043 16.7289 16.7885 20.5175 20.5366 k = 0.5469 0.1534 0.2807 ( 2683 PWs) bands (ev): -61.9833 -61.9833 -39.2918 -39.2918 -32.5978 -32.5977 -28.7032 -28.7031 -28.7023 -28.7022 -16.8743 -16.8735 -14.7883 -14.7878 -14.7779 -14.7778 -5.5443 -5.5430 -5.5211 -5.5210 -4.5490 -4.5480 -4.4935 -4.4921 -4.4860 -4.4857 7.8019 7.8131 11.7028 11.7050 12.5422 12.5435 12.8162 12.8359 13.8059 13.8244 13.9890 14.0091 14.1184 14.2033 14.7358 14.7470 14.9964 15.0460 16.1661 16.2563 16.2870 16.3148 16.7605 16.8199 20.3938 20.4144 k = 0.5508 0.1421 0.2870 ( 2676 PWs) bands (ev): -61.9832 -61.9832 -39.2917 -39.2917 -32.5978 -32.5977 -28.7033 -28.7031 -28.7023 -28.7023 -16.8743 -16.8734 -14.7881 -14.7876 -14.7780 -14.7779 -5.5443 -5.5429 -5.5214 -5.5213 -4.5491 -4.5481 -4.4938 -4.4923 -4.4858 -4.4855 7.8162 7.8282 11.7176 11.7190 12.5210 12.5219 12.8343 12.8562 13.7811 13.7904 13.9634 13.9881 14.1111 14.1920 14.7525 14.7654 15.0168 15.0683 16.1730 16.2664 16.2919 16.3256 16.7938 16.8524 20.2706 20.2923 k = 0.5547 0.1308 0.2934 ( 2676 PWs) bands (ev): -61.9832 -61.9832 -39.2917 -39.2916 -32.5979 -32.5977 -28.7033 -28.7031 -28.7024 -28.7023 -16.8743 -16.8734 -14.7880 -14.7874 -14.7782 -14.7781 -5.5443 -5.5428 -5.5219 -5.5218 -4.5492 -4.5482 -4.4943 -4.4925 -4.4858 -4.4854 7.8312 7.8440 11.7316 11.7319 12.5005 12.5009 12.8536 12.8778 13.7544 13.7550 13.9376 13.9672 14.1071 14.1839 14.7706 14.7851 15.0340 15.0877 16.1798 16.2756 16.2970 16.3363 16.8282 16.8856 20.1487 20.1712 k = 0.5586 0.1195 0.2998 ( 2678 PWs) bands (ev): -61.9832 -61.9832 -39.2917 -39.2917 -32.5979 -32.5978 -28.7033 -28.7032 -28.7024 -28.7023 -16.8743 -16.8734 -14.7878 -14.7873 -14.7783 -14.7782 -5.5443 -5.5427 -5.5224 -5.5223 -4.5494 -4.5483 -4.4947 -4.4928 -4.4858 -4.4853 7.8469 7.8605 11.7433 11.7444 12.4812 12.4813 12.8740 12.9006 13.7174 13.7281 13.9118 13.9463 14.1063 14.1789 14.7899 14.8060 15.0480 15.1041 16.1862 16.2833 16.3027 16.3468 16.8633 16.9193 20.0291 20.0520 k = 0.5625 0.1083 0.3062 ( 2677 PWs) bands (ev): -61.9832 -61.9832 -39.2917 -39.2916 -32.5979 -32.5978 -28.7034 -28.7032 -28.7024 -28.7024 -16.8743 -16.8733 -14.7877 -14.7871 -14.7785 -14.7784 -5.5443 -5.5426 -5.5229 -5.5227 -4.5496 -4.5485 -4.4951 -4.4930 -4.4858 -4.4852 7.8631 7.8774 11.7525 11.7552 12.4633 12.4641 12.8955 12.9245 13.6802 13.7007 13.8862 13.9252 14.1086 14.1773 14.8104 14.8280 15.0584 15.1175 16.1923 16.2890 16.3094 16.3570 16.8985 16.9530 19.9123 19.9356 k = 0.5664 0.0970 0.3126 ( 2676 PWs) bands (ev): -61.9832 -61.9832 -39.2916 -39.2916 -32.5979 -32.5978 -28.7034 -28.7032 -28.7025 -28.7024 -16.8743 -16.8733 -14.7875 -14.7869 -14.7787 -14.7785 -5.5443 -5.5425 -5.5234 -5.5232 -4.5498 -4.5486 -4.4955 -4.4932 -4.4858 -4.4851 7.8798 7.8948 11.7589 11.7633 12.4482 12.4496 12.9180 12.9495 13.6432 13.6731 13.8606 13.9038 14.1139 14.1789 14.8320 14.8512 15.0655 15.1278 16.1978 16.2927 16.3169 16.3669 16.9333 16.9864 19.7994 19.8227 k = 0.5703 0.0857 0.3189 ( 2676 PWs) bands (ev): -61.9832 -61.9832 -39.2916 -39.2916 -32.5980 -32.5978 -28.7035 -28.7032 -28.7025 -28.7024 -16.8743 -16.8733 -14.7874 -14.7867 -14.7788 -14.7787 -5.5443 -5.5424 -5.5239 -5.5236 -4.5499 -4.5488 -4.4958 -4.4934 -4.4858 -4.4851 7.8968 7.9124 11.7617 11.7680 12.4364 12.4385 12.9412 12.9756 13.6070 13.6457 13.8352 13.8820 14.1222 14.1841 14.8546 14.8754 15.0689 15.1349 16.2027 16.2950 16.3247 16.3763 16.9672 17.0188 19.6909 19.7140 k = 0.5742 0.0744 0.3253 ( 2676 PWs) bands (ev): -61.9832 -61.9832 -39.2916 -39.2915 -32.5980 -32.5978 -28.7035 -28.7033 -28.7026 -28.7025 -16.8743 -16.8732 -14.7873 -14.7865 -14.7790 -14.7788 -5.5443 -5.5423 -5.5244 -5.5241 -4.5501 -4.5489 -4.4962 -4.4935 -4.4859 -4.4850 7.9140 7.9301 11.7604 11.7687 12.4287 12.4312 12.9653 13.0025 13.5719 13.6188 13.8098 13.8600 14.1334 14.1929 14.8781 14.9004 15.0687 15.1390 16.2070 16.2963 16.3323 16.3851 16.9995 17.0499 19.5874 19.6103 k = 0.5781 0.0631 0.3317 ( 2675 PWs) bands (ev): -61.9832 -61.9832 -39.2916 -39.2915 -32.5980 -32.5979 -28.7036 -28.7033 -28.7026 -28.7025 -16.8743 -16.8732 -14.7871 -14.7864 -14.7791 -14.7789 -5.5443 -5.5423 -5.5249 -5.5245 -4.5503 -4.5491 -4.4965 -4.4936 -4.4860 -4.4849 7.9312 7.9479 11.7547 11.7649 12.4256 12.4282 12.9899 13.0302 13.5382 13.5928 13.7845 13.8378 14.1474 14.2053 14.9024 14.9261 15.0649 15.1401 16.2106 16.2969 16.3395 16.3933 17.0297 17.0792 19.4898 19.5122 k = 0.5820 0.0519 0.3381 ( 2679 PWs) bands (ev): -61.9832 -61.9832 -39.2916 -39.2915 -32.5980 -32.5979 -28.7036 -28.7033 -28.7026 -28.7025 -16.8743 -16.8732 -14.7870 -14.7862 -14.7793 -14.7790 -5.5444 -5.5423 -5.5255 -5.5250 -4.5505 -4.5494 -4.4968 -4.4937 -4.4861 -4.4850 7.9484 7.9655 11.7444 11.7563 12.4273 12.4296 13.0149 13.0585 13.5063 13.5680 13.7593 13.8154 14.1641 14.2215 14.9271 14.9522 15.0575 15.1384 16.2136 16.2970 16.3460 16.4009 17.0573 17.1060 19.3986 19.4204 k = 0.5859 0.0406 0.3445 ( 2679 PWs) bands (ev): -61.9832 -61.9832 -39.2916 -39.2915 -32.5980 -32.5979 -28.7036 -28.7034 -28.7027 -28.7025 -16.8743 -16.8732 -14.7869 -14.7861 -14.7794 -14.7791 -5.5443 -5.5422 -5.5260 -5.5254 -4.5507 -4.5495 -4.4971 -4.4938 -4.4862 -4.4850 7.9653 7.9828 11.7296 11.7430 12.4339 12.4354 13.0402 13.0874 13.4763 13.5446 13.7341 13.7931 14.1834 14.2414 14.9520 14.9783 15.0468 15.1344 16.2162 16.2968 16.3520 16.4079 17.0816 17.1299 19.3144 19.3355 k = 0.5898 0.0293 0.3508 ( 2677 PWs) bands (ev): -61.9832 -61.9832 -39.2915 -39.2915 -32.5981 -32.5979 -28.7037 -28.7034 -28.7027 -28.7026 -16.8742 -16.8731 -14.7868 -14.7859 -14.7795 -14.7792 -5.5443 -5.5421 -5.5265 -5.5258 -4.5509 -4.5497 -4.4974 -4.4938 -4.4863 -4.4849 7.9817 7.9996 11.7105 11.7251 12.4450 12.4452 13.0657 13.1167 13.4485 13.5229 13.7092 13.7709 14.2051 14.2651 14.9760 15.0038 15.0337 15.1287 16.2185 16.2963 16.3574 16.4144 17.1022 17.1503 19.2377 19.2581 k = 0.5938 0.0180 0.3572 ( 2671 PWs) bands (ev): -61.9832 -61.9832 -39.2914 -39.2913 -32.5981 -32.5979 -28.7037 -28.7034 -28.7027 -28.7026 -16.8742 -16.8731 -14.7867 -14.7858 -14.7796 -14.7792 -5.5442 -5.5421 -5.5269 -5.5260 -4.5510 -4.5498 -4.4975 -4.4938 -4.4863 -4.4849 7.9976 8.0158 11.6877 11.7032 12.4587 12.4604 13.0910 13.1462 13.4231 13.5031 13.6844 13.7490 14.2287 14.2923 14.9937 15.0236 15.0274 15.1228 16.2204 16.2958 16.3625 16.4204 17.1187 17.1669 19.1691 19.1886 k = 0.5977 0.0068 0.3636 ( 2666 PWs) bands (ev): -61.9832 -61.9832 -39.2913 -39.2913 -32.5981 -32.5979 -28.7038 -28.7035 -28.7027 -28.7026 -16.8742 -16.8730 -14.7867 -14.7857 -14.7796 -14.7793 -5.5441 -5.5420 -5.5273 -5.5263 -4.5511 -4.5500 -4.4977 -4.4938 -4.4863 -4.4849 8.0128 8.0312 11.6616 11.6776 12.4753 12.4795 13.1160 13.1758 13.4004 13.4854 13.6599 13.7275 14.2538 14.3227 14.9855 15.0361 15.0462 15.1196 16.2223 16.2952 16.3673 16.4261 17.1306 17.1792 19.1088 19.1273 k = 0.6016-0.0045 0.3700 ( 2662 PWs) bands (ev): -61.9832 -61.9832 -39.2912 -39.2912 -32.5981 -32.5979 -28.7038 -28.7035 -28.7027 -28.7026 -16.8741 -16.8730 -14.7866 -14.7856 -14.7797 -14.7793 -5.5440 -5.5420 -5.5278 -5.5265 -4.5512 -4.5501 -4.4978 -4.4938 -4.4864 -4.4849 8.0270 8.0456 11.6328 11.6490 12.4948 12.5018 13.1404 13.2052 13.3805 13.4698 13.6360 13.7066 14.2797 14.3560 14.9640 15.0554 15.0587 15.1246 16.2243 16.2949 16.3721 16.4318 17.1378 17.1871 19.0570 19.0744 k = 0.6055-0.0158 0.3764 ( 2660 PWs) bands (ev): -61.9832 -61.9832 -39.2912 -39.2911 -32.5981 -32.5980 -28.7038 -28.7035 -28.7028 -28.7026 -16.8741 -16.8730 -14.7866 -14.7856 -14.7797 -14.7793 -5.5439 -5.5420 -5.5282 -5.5267 -4.5514 -4.5502 -4.4979 -4.4937 -4.4865 -4.4849 8.0402 8.0589 11.6017 11.6180 12.5164 12.5267 13.1638 13.2343 13.3636 13.4565 13.6126 13.6864 14.3054 14.3912 14.9389 15.0540 15.0819 15.1390 16.2264 16.2948 16.3773 16.4378 17.1401 17.1904 19.0138 19.0301 k = 0.6094-0.0271 0.3827 ( 2660 PWs) bands (ev): -61.9832 -61.9832 -39.2912 -39.2911 -32.5981 -32.5980 -28.7039 -28.7036 -28.7028 -28.7026 -16.8741 -16.8730 -14.7865 -14.7856 -14.7797 -14.7792 -5.5438 -5.5421 -5.5287 -5.5269 -4.5515 -4.5504 -4.4980 -4.4937 -4.4866 -4.4850 8.0521 8.0708 11.5688 11.5851 12.5400 12.5539 13.1857 13.2628 13.3499 13.4454 13.5902 13.6672 14.3299 14.4275 14.9125 15.0476 15.1042 15.1582 16.2289 16.2952 16.3835 16.4446 17.1379 17.1892 18.9791 18.9942 k = 0.6133-0.0383 0.3891 ( 2663 PWs) bands (ev): -61.9832 -61.9832 -39.2912 -39.2911 -32.5981 -32.5980 -28.7039 -28.7036 -28.7028 -28.7027 -16.8741 -16.8730 -14.7866 -14.7856 -14.7796 -14.7792 -5.5437 -5.5421 -5.5291 -5.5271 -4.5517 -4.5505 -4.4981 -4.4937 -4.4867 -4.4851 8.0625 8.0812 11.5346 11.5506 12.5653 12.5830 13.2056 13.2904 13.3399 13.4362 13.5693 13.6491 14.3517 14.4628 14.8868 15.0410 15.1251 15.1781 16.2320 16.2961 16.3910 16.4525 17.1313 17.1838 18.9524 18.9664 k = 0.6172-0.0496 0.3955 ( 2667 PWs) bands (ev): -61.9832 -61.9832 -39.2913 -39.2912 -32.5982 -32.5980 -28.7039 -28.7036 -28.7028 -28.7027 -16.8741 -16.8730 -14.7866 -14.7856 -14.7796 -14.7791 -5.5436 -5.5422 -5.5296 -5.5273 -4.5518 -4.5507 -4.4982 -4.4937 -4.4868 -4.4852 8.0713 8.0899 11.4995 11.5151 12.5919 12.6136 13.2229 13.3167 13.3338 13.4287 13.5505 13.6324 14.3691 14.4945 14.8645 15.0371 15.1439 15.1968 16.2358 16.2977 16.4006 16.4621 17.1211 17.1748 18.9334 18.9462 k = 0.6211-0.0609 0.4019 ( 2667 PWs) bands (ev): -61.9832 -61.9832 -39.2912 -39.2912 -32.5982 -32.5980 -28.7040 -28.7037 -28.7028 -28.7027 -16.8740 -16.8729 -14.7866 -14.7857 -14.7795 -14.7790 -5.5434 -5.5423 -5.5299 -5.5273 -4.5519 -4.5508 -4.4983 -4.4936 -4.4869 -4.4853 8.0783 8.0968 11.4638 11.4789 12.6197 12.6456 13.2369 13.3320 13.3412 13.4221 13.5350 13.6174 14.3807 14.5181 14.8499 15.0381 15.1604 15.2135 16.2405 16.3002 16.4129 16.4741 17.1078 17.1629 18.9214 18.9331 k = 0.6250-0.0722 0.4082 ( 2654 PWs) bands (ev): -61.9832 -61.9832 -39.2910 -39.2910 -32.5982 -32.5980 -28.7040 -28.7037 -28.7028 -28.7027 -16.8740 -16.8729 -14.7866 -14.7857 -14.7794 -14.7789 -5.5431 -5.5422 -5.5302 -5.5272 -4.5518 -4.5507 -4.4982 -4.4934 -4.4868 -4.4853 8.0834 8.1016 11.4279 11.4425 12.6486 12.6786 13.2472 13.3344 13.3627 13.4160 13.5241 13.6045 14.3850 14.5283 14.8481 15.0454 15.1743 15.2275 16.2464 16.3038 16.4285 16.4891 17.0925 17.1488 18.9158 18.9264 k = 0.6250-0.0722 0.4082 ( 2654 PWs) bands (ev): -61.9832 -61.9832 -39.2910 -39.2910 -32.5982 -32.5980 -28.7040 -28.7037 -28.7028 -28.7027 -16.8740 -16.8729 -14.7866 -14.7857 -14.7794 -14.7789 -5.5431 -5.5422 -5.5302 -5.5272 -4.5518 -4.5507 -4.4982 -4.4934 -4.4868 -4.4853 8.0834 8.1016 11.4279 11.4425 12.6486 12.6786 13.2472 13.3344 13.3627 13.4160 13.5241 13.6045 14.3850 14.5283 14.8481 15.0454 15.1743 15.2275 16.2464 16.3038 16.4285 16.4891 17.0925 17.1488 18.9158 18.9264 k = 0.6184-0.0684 0.4190 ( 2668 PWs) bands (ev): -61.9832 -61.9832 -39.2912 -39.2912 -32.5982 -32.5980 -28.7040 -28.7037 -28.7028 -28.7027 -16.8740 -16.8729 -14.7867 -14.7857 -14.7794 -14.7789 -5.5433 -5.5423 -5.5304 -5.5273 -4.5520 -4.5508 -4.4983 -4.4935 -4.4870 -4.4854 8.0836 8.1019 11.4294 11.4440 12.6446 12.6760 13.2404 13.3256 13.3747 13.4211 13.5269 13.6075 14.3845 14.5272 14.8471 15.0425 15.1745 15.2276 16.2463 16.3035 16.4276 16.4883 17.0938 17.1500 18.9073 18.9185 k = 0.6118-0.0646 0.4297 ( 2666 PWs) bands (ev): -61.9832 -61.9832 -39.2912 -39.2911 -32.5982 -32.5980 -28.7040 -28.7037 -28.7028 -28.7027 -16.8740 -16.8729 -14.7866 -14.7857 -14.7794 -14.7790 -5.5432 -5.5423 -5.5306 -5.5272 -4.5520 -4.5508 -4.4983 -4.4935 -4.4871 -4.4853 8.0843 8.1026 11.4339 11.4489 12.6329 12.6678 13.2245 13.3100 13.3983 13.4334 13.5357 13.6170 14.3830 14.5238 14.8444 15.0346 15.1749 15.2280 16.2462 16.3029 16.4250 16.4861 17.0975 17.1538 18.8845 18.8970 k = 0.6053-0.0608 0.4405 ( 2670 PWs) bands (ev): -61.9832 -61.9832 -39.2913 -39.2912 -32.5982 -32.5980 -28.7040 -28.7037 -28.7028 -28.7027 -16.8740 -16.8729 -14.7866 -14.7857 -14.7795 -14.7790 -5.5432 -5.5423 -5.5309 -5.5270 -4.5521 -4.5508 -4.4985 -4.4934 -4.4873 -4.4852 8.0855 8.1039 11.4415 11.4569 12.6147 12.6538 13.2055 13.2933 13.4248 13.4477 13.5509 13.6333 14.3807 14.5183 14.8400 15.0223 15.1746 15.2287 16.2461 16.3018 16.4209 16.4824 17.1037 17.1599 18.8518 18.8655 k = 0.5987-0.0570 0.4512 ( 2661 PWs) bands (ev): -61.9832 -61.9832 -39.2911 -39.2911 -32.5982 -32.5980 -28.7040 -28.7037 -28.7028 -28.7027 -16.8740 -16.8729 -14.7865 -14.7856 -14.7795 -14.7791 -5.5431 -5.5421 -5.5312 -5.5267 -4.5520 -4.5507 -4.4985 -4.4932 -4.4874 -4.4849 8.0871 8.1056 11.4520 11.4681 12.5909 12.6340 13.1868 13.2769 13.4505 13.4614 13.5726 13.6568 14.3777 14.5108 14.8340 15.0065 15.1730 15.2295 16.2459 16.3004 16.4152 16.4773 17.1122 17.1684 18.8134 18.8277 k = 0.5921-0.0532 0.4620 ( 2663 PWs) bands (ev): -61.9832 -61.9832 -39.2912 -39.2911 -32.5982 -32.5980 -28.7040 -28.7037 -28.7028 -28.7027 -16.8740 -16.8729 -14.7865 -14.7855 -14.7796 -14.7791 -5.5431 -5.5420 -5.5317 -5.5266 -4.5520 -4.5507 -4.4987 -4.4931 -4.4877 -4.4848 8.0891 8.1078 11.4654 11.4825 12.5625 12.6086 13.1697 13.2613 13.4713 13.4759 13.5998 13.6871 14.3743 14.5016 14.8266 14.9882 15.1696 15.2303 16.2456 16.2985 16.4081 16.4707 17.1226 17.1788 18.7715 18.7863 k = 0.5855-0.0494 0.4727 ( 2663 PWs) bands (ev): -61.9832 -61.9832 -39.2912 -39.2911 -32.5982 -32.5980 -28.7040 -28.7037 -28.7028 -28.7027 -16.8740 -16.8729 -14.7864 -14.7855 -14.7797 -14.7792 -5.5431 -5.5419 -5.5321 -5.5264 -4.5521 -4.5507 -4.4988 -4.4930 -4.4879 -4.4846 8.0915 8.1103 11.4818 11.4999 12.5304 12.5782 13.1546 13.2468 13.4840 13.4947 13.6309 13.7232 14.3707 14.4909 14.8179 14.9678 15.1642 15.2306 16.2453 16.2964 16.3998 16.4627 17.1347 17.1909 18.7281 18.7431 k = 0.5789-0.0456 0.4835 ( 2666 PWs) bands (ev): -61.9832 -61.9832 -39.2912 -39.2911 -32.5982 -32.5980 -28.7040 -28.7037 -28.7028 -28.7027 -16.8740 -16.8729 -14.7863 -14.7854 -14.7798 -14.7793 -5.5431 -5.5418 -5.5326 -5.5262 -4.5521 -4.5507 -4.4990 -4.4929 -4.4882 -4.4845 8.0942 8.1133 11.5010 11.5204 12.4952 12.5437 13.1412 13.2333 13.4953 13.5122 13.6639 13.7636 14.3674 14.4793 14.8081 14.9460 15.1570 15.2301 16.2449 16.2940 16.3904 16.4535 17.1481 17.2044 18.6844 18.6994 k = 0.5724-0.0418 0.4942 ( 2666 PWs) bands (ev): -61.9832 -61.9832 -39.2912 -39.2911 -32.5982 -32.5980 -28.7040 -28.7037 -28.7028 -28.7027 -16.8740 -16.8729 -14.7863 -14.7853 -14.7799 -14.7795 -5.5430 -5.5416 -5.5331 -5.5261 -4.5522 -4.5507 -4.4992 -4.4928 -4.4884 -4.4843 8.0971 8.1164 11.5231 11.5439 12.4574 12.5056 13.1295 13.2208 13.5067 13.5282 13.6973 13.8068 14.3648 14.4673 14.7972 14.9230 15.1481 15.2286 16.2444 16.2914 16.3803 16.4432 17.1624 17.2188 18.6417 18.6563 k = 0.5658-0.0380 0.5049 ( 2670 PWs) bands (ev): -61.9832 -61.9832 -39.2913 -39.2912 -32.5982 -32.5980 -28.7040 -28.7037 -28.7028 -28.7027 -16.8741 -16.8729 -14.7862 -14.7852 -14.7800 -14.7796 -5.5430 -5.5415 -5.5337 -5.5259 -4.5523 -4.5507 -4.4994 -4.4927 -4.4887 -4.4842 8.1003 8.1199 11.5479 11.5703 12.4176 12.4647 13.1191 13.2092 13.5182 13.5432 13.7296 13.8511 14.3636 14.4558 14.7852 14.8993 15.1376 15.2259 16.2436 16.2886 16.3696 16.4320 17.1771 17.2337 18.6006 18.6148 k = 0.5592-0.0342 0.5157 ( 2670 PWs) bands (ev): -61.9832 -61.9832 -39.2913 -39.2912 -32.5982 -32.5980 -28.7040 -28.7037 -28.7028 -28.7027 -16.8741 -16.8730 -14.7861 -14.7851 -14.7802 -14.7797 -5.5429 -5.5414 -5.5342 -5.5258 -4.5523 -4.5507 -4.4995 -4.4926 -4.4890 -4.4841 8.1036 8.1234 11.5753 11.5995 12.3762 12.4216 13.1098 13.1986 13.5302 13.5576 13.7594 13.8951 14.3644 14.4458 14.7720 14.8750 15.1260 15.2222 16.2427 16.2858 16.3588 16.4203 17.1918 17.2486 18.5621 18.5757 k = 0.5526-0.0304 0.5264 ( 2672 PWs) bands (ev): -61.9832 -61.9832 -39.2913 -39.2912 -32.5982 -32.5980 -28.7040 -28.7037 -28.7028 -28.7028 -16.8741 -16.8730 -14.7860 -14.7850 -14.7803 -14.7799 -5.5429 -5.5413 -5.5347 -5.5257 -4.5524 -4.5507 -4.4997 -4.4924 -4.4892 -4.4840 8.1070 8.1270 11.6053 11.6316 12.3335 12.3766 13.1016 13.1887 13.5424 13.5715 13.7858 13.9372 14.3678 14.4386 14.7574 14.8503 15.1135 15.2174 16.2413 16.2830 16.3483 16.4083 17.2059 17.2631 18.5268 18.5396 k = 0.5461-0.0266 0.5372 ( 2676 PWs) bands (ev): -61.9832 -61.9832 -39.2913 -39.2913 -32.5982 -32.5980 -28.7041 -28.7037 -28.7028 -28.7028 -16.8741 -16.8730 -14.7859 -14.7849 -14.7804 -14.7800 -5.5428 -5.5412 -5.5352 -5.5257 -4.5524 -4.5508 -4.4999 -4.4923 -4.4895 -4.4839 8.1104 8.1306 11.6377 11.6663 12.2898 12.3301 13.0942 13.1798 13.5547 13.5849 13.8078 13.9757 14.3743 14.4356 14.7412 14.8255 15.1006 15.2119 16.2396 16.2803 16.3383 16.3964 17.2189 17.2766 18.4953 18.5071 k = 0.5395-0.0228 0.5479 ( 2676 PWs) bands (ev): -61.9832 -61.9832 -39.2913 -39.2913 -32.5982 -32.5980 -28.7041 -28.7037 -28.7028 -28.7028 -16.8741 -16.8730 -14.7858 -14.7848 -14.7806 -14.7802 -5.5427 -5.5410 -5.5356 -5.5256 -4.5525 -4.5508 -4.5000 -4.4922 -4.4897 -4.4838 8.1137 8.1341 11.6722 11.7036 12.2454 12.2824 13.0877 13.1717 13.5670 13.5977 13.8251 14.0089 14.3847 14.4381 14.7229 14.8007 15.0877 15.2059 16.2374 16.2780 16.3292 16.3849 17.2305 17.2887 18.4679 18.4786 k = 0.5329-0.0190 0.5587 ( 2678 PWs) bands (ev): -61.9832 -61.9832 -39.2914 -39.2913 -32.5982 -32.5980 -28.7041 -28.7037 -28.7028 -28.7028 -16.8742 -16.8730 -14.7857 -14.7847 -14.7807 -14.7803 -5.5427 -5.5409 -5.5360 -5.5256 -4.5525 -4.5508 -4.5002 -4.4921 -4.4900 -4.4838 8.1167 8.1374 11.7087 11.7433 12.2006 12.2338 13.0821 13.1646 13.5788 13.6096 13.8375 14.0355 14.3998 14.4464 14.7022 14.7762 15.0754 15.1998 16.2348 16.2760 16.3213 16.3742 17.2404 17.2990 18.4451 18.4544 k = 0.5263-0.0152 0.5694 ( 2680 PWs) bands (ev): -61.9832 -61.9832 -39.2914 -39.2913 -32.5982 -32.5980 -28.7041 -28.7037 -28.7028 -28.7028 -16.8742 -16.8730 -14.7856 -14.7846 -14.7808 -14.7804 -5.5426 -5.5409 -5.5364 -5.5256 -4.5526 -4.5508 -4.5003 -4.4919 -4.4902 -4.4837 8.1195 8.1403 11.7465 11.7853 12.1560 12.1846 13.0773 13.1585 13.5897 13.6202 13.8455 14.0546 14.4201 14.4599 14.6787 14.7524 15.0643 15.1941 16.2320 16.2744 16.3147 16.3646 17.2482 17.3074 18.4270 18.4348 k = 0.5197-0.0114 0.5801 ( 2682 PWs) bands (ev): -61.9832 -61.9832 -39.2914 -39.2913 -32.5982 -32.5980 -28.7041 -28.7037 -28.7028 -28.7028 -16.8742 -16.8730 -14.7855 -14.7845 -14.7809 -14.7806 -5.5425 -5.5409 -5.5367 -5.5255 -4.5526 -4.5508 -4.5004 -4.4918 -4.4905 -4.4837 8.1218 8.1428 11.7850 11.8294 12.1124 12.1349 13.0735 13.1536 13.5993 13.6291 13.8499 14.0669 14.4456 14.4768 14.6526 14.7298 15.0550 15.1891 16.2292 16.2733 16.3097 16.3564 17.2541 17.3136 18.4135 18.4196 k = 0.5132-0.0076 0.5909 ( 2678 PWs) bands (ev): -61.9832 -61.9832 -39.2914 -39.2913 -32.5982 -32.5980 -28.7041 -28.7037 -28.7028 -28.7028 -16.8742 -16.8730 -14.7854 -14.7844 -14.7810 -14.7806 -5.5424 -5.5408 -5.5369 -5.5255 -4.5526 -4.5508 -4.5004 -4.4916 -4.4906 -4.4836 8.1237 8.1447 11.8222 11.8750 12.0715 12.0853 13.0708 13.1500 13.6069 13.6358 13.8518 14.0736 14.4749 14.4947 14.6241 14.7096 15.0480 15.1852 16.2268 16.2726 16.3062 16.3501 17.2579 17.3178 18.4046 18.4089 k = 0.5066-0.0038 0.6016 ( 2674 PWs) bands (ev): -61.9832 -61.9832 -39.2913 -39.2912 -32.5982 -32.5980 -28.7041 -28.7037 -28.7028 -28.7028 -16.8742 -16.8730 -14.7854 -14.7843 -14.7810 -14.7807 -5.5422 -5.5408 -5.5369 -5.5254 -4.5526 -4.5508 -4.5004 -4.4915 -4.4907 -4.4835 8.1248 8.1460 11.8533 11.9205 12.0368 12.0389 13.0691 13.1477 13.6119 13.6400 13.8522 14.0766 14.5033 14.5113 14.5952 14.6943 15.0437 15.1827 16.2252 16.2722 16.3041 16.3461 17.2599 17.3200 18.3999 18.4024 k = 0.5000-0.0000 0.6124 ( 2656 PWs) bands (ev): -61.9832 -61.9832 -39.2910 -39.2910 -32.5982 -32.5980 -28.7041 -28.7036 -28.7028 -28.7028 -16.8741 -16.8729 -14.7853 -14.7843 -14.7810 -14.7807 -5.5420 -5.5407 -5.5368 -5.5252 -4.5524 -4.5506 -4.5002 -4.4912 -4.4905 -4.4833 8.1253 8.1464 11.8670 11.9504 12.0067 12.0241 13.0686 13.1470 13.6139 13.6415 13.8522 14.0774 14.5127 14.5265 14.5774 14.6884 15.0423 15.1820 16.2246 16.2721 16.3035 16.3447 17.2605 17.3207 18.3987 18.4002 k = 0.5000-0.0000 0.6124 ( 2656 PWs) bands (ev): -61.9832 -61.9832 -39.2910 -39.2910 -32.5982 -32.5980 -28.7041 -28.7036 -28.7028 -28.7028 -16.8741 -16.8729 -14.7853 -14.7843 -14.7810 -14.7807 -5.5420 -5.5407 -5.5368 -5.5252 -4.5524 -4.5506 -4.5002 -4.4912 -4.4905 -4.4833 8.1253 8.1464 11.8670 11.9504 12.0067 12.0241 13.0686 13.1470 13.6139 13.6415 13.8522 14.0774 14.5127 14.5265 14.5774 14.6884 15.0423 15.1820 16.2246 16.2721 16.3035 16.3447 17.2605 17.3207 18.3987 18.4002 k = 0.5000 0.0078 0.6013 ( 2674 PWs) bands (ev): -61.9832 -61.9832 -39.2913 -39.2912 -32.5982 -32.5980 -28.7041 -28.7037 -28.7028 -28.7028 -16.8742 -16.8730 -14.7854 -14.7843 -14.7810 -14.7807 -5.5423 -5.5408 -5.5369 -5.5255 -4.5526 -4.5508 -4.5005 -4.4915 -4.4906 -4.4836 8.1244 8.1456 11.8675 11.9507 12.0071 12.0246 13.0688 13.1477 13.6139 13.6420 13.8509 14.0753 14.4940 14.5019 14.6078 14.6981 15.0422 15.1816 16.2249 16.2719 16.3041 16.3468 17.2599 17.3199 18.4012 18.4047 k = 0.5000 0.0156 0.5903 ( 2678 PWs) bands (ev): -61.9832 -61.9832 -39.2914 -39.2913 -32.5982 -32.5980 -28.7041 -28.7037 -28.7028 -28.7028 -16.8742 -16.8730 -14.7854 -14.7844 -14.7810 -14.7807 -5.5424 -5.5409 -5.5367 -5.5255 -4.5526 -4.5508 -4.5005 -4.4917 -4.4904 -4.4836 8.1219 8.1430 11.8691 11.9518 12.0086 12.0262 13.0698 13.1501 13.6139 13.6435 13.8475 14.0692 14.4459 14.4732 14.6527 14.7216 15.0420 15.1808 16.2259 16.2714 16.3063 16.3530 17.2579 17.3176 18.4106 18.4170 k = 0.5000 0.0234 0.5793 ( 2682 PWs) bands (ev): -61.9832 -61.9832 -39.2914 -39.2914 -32.5982 -32.5980 -28.7041 -28.7037 -28.7028 -28.7028 -16.8742 -16.8730 -14.7855 -14.7844 -14.7810 -14.7807 -5.5425 -5.5410 -5.5364 -5.5255 -4.5526 -4.5508 -4.5004 -4.4920 -4.4902 -4.4836 8.1177 8.1387 11.8716 11.9531 12.0115 12.0292 13.0713 13.1539 13.6139 13.6460 13.8420 14.0585 14.3971 14.4366 14.6962 14.7504 15.0420 15.1796 16.2272 16.2707 16.3103 16.3626 17.2547 17.3138 18.4272 18.4366 k = 0.5000 0.0312 0.5682 ( 2678 PWs) bands (ev): -61.9832 -61.9832 -39.2914 -39.2913 -32.5982 -32.5980 -28.7040 -28.7036 -28.7028 -28.7028 -16.8742 -16.8730 -14.7855 -14.7845 -14.7809 -14.7806 -5.5426 -5.5411 -5.5359 -5.5254 -4.5525 -4.5507 -4.5003 -4.4921 -4.4899 -4.4836 8.1119 8.1328 11.8747 11.9538 12.0163 12.0338 13.0733 13.1592 13.6136 13.6494 13.8345 14.0429 14.3509 14.3971 14.7362 14.7797 15.0423 15.1784 16.2284 16.2699 16.3164 16.3748 17.2499 17.3083 18.4514 18.4638 k = 0.5000 0.0390 0.5572 ( 2676 PWs) bands (ev): -61.9832 -61.9832 -39.2914 -39.2913 -32.5982 -32.5980 -28.7040 -28.7036 -28.7028 -28.7028 -16.8742 -16.8730 -14.7856 -14.7845 -14.7809 -14.7805 -5.5428 -5.5411 -5.5354 -5.5253 -4.5524 -4.5506 -4.5001 -4.4923 -4.4896 -4.4836 8.1045 8.1254 11.8779 11.9535 12.0237 12.0405 13.0756 13.1657 13.6126 13.6535 13.8253 14.0218 14.3090 14.3576 14.7715 14.8072 15.0430 15.1773 16.2291 16.2690 16.3245 16.3886 17.2436 17.3011 18.4833 18.4985 k = 0.5000 0.0468 0.5462 ( 2678 PWs) bands (ev): -61.9832 -61.9832 -39.2914 -39.2913 -32.5982 -32.5980 -28.7040 -28.7036 -28.7028 -28.7028 -16.8742 -16.8730 -14.7856 -14.7846 -14.7808 -14.7805 -5.5430 -5.5412 -5.5348 -5.5252 -4.5523 -4.5505 -4.5000 -4.4925 -4.4894 -4.4836 8.0956 8.1164 11.8808 11.9515 12.0336 12.0497 13.0780 13.1732 13.6104 13.6582 13.8149 13.9954 14.2725 14.3198 14.8013 14.8316 15.0446 15.1767 16.2292 16.2680 16.3343 16.4033 17.2355 17.2920 18.5232 18.5410 k = 0.5000 0.0546 0.5351 ( 2678 PWs) bands (ev): -61.9832 -61.9832 -39.2914 -39.2913 -32.5982 -32.5980 -28.7040 -28.7036 -28.7028 -28.7027 -16.8742 -16.8730 -14.7857 -14.7847 -14.7807 -14.7804 -5.5432 -5.5413 -5.5342 -5.5251 -4.5522 -4.5504 -4.4998 -4.4927 -4.4891 -4.4836 8.0854 8.1059 11.8830 11.9479 12.0459 12.0618 13.0801 13.1813 13.6064 13.6631 13.8042 13.9650 14.2415 14.2854 14.8251 14.8523 15.0476 15.1769 16.2286 16.2670 16.3452 16.4181 17.2255 17.2809 18.5711 18.5914 k = 0.5000 0.0624 0.5241 ( 2678 PWs) bands (ev): -61.9832 -61.9832 -39.2914 -39.2914 -32.5982 -32.5980 -28.7039 -28.7036 -28.7028 -28.7027 -16.8742 -16.8730 -14.7858 -14.7848 -14.7806 -14.7803 -5.5434 -5.5414 -5.5335 -5.5249 -4.5520 -4.5503 -4.4996 -4.4929 -4.4889 -4.4836 8.0738 8.0942 11.8841 11.9428 12.0603 12.0772 13.0815 13.1895 13.6001 13.6677 13.7937 13.9330 14.2148 14.2556 14.8426 14.8686 15.0521 15.1779 16.2272 16.2660 16.3564 16.4321 17.2135 17.2679 18.6271 18.6497 k = 0.5000 0.0702 0.5131 ( 2680 PWs) bands (ev): -61.9832 -61.9832 -39.2915 -39.2914 -32.5982 -32.5980 -28.7039 -28.7035 -28.7028 -28.7027 -16.8742 -16.8731 -14.7859 -14.7850 -14.7805 -14.7802 -5.5436 -5.5415 -5.5328 -5.5248 -4.5519 -4.5502 -4.4994 -4.4931 -4.4886 -4.4837 8.0611 8.0812 11.8837 11.9363 12.0770 12.0955 13.0819 13.1971 13.5910 13.6714 13.7846 13.9028 14.1909 14.2313 14.8545 14.8798 15.0585 15.1798 16.2253 16.2650 16.3672 16.4447 17.1993 17.2527 18.6913 18.7158 k = 0.5000 0.0780 0.5020 ( 2680 PWs) bands (ev): -61.9832 -61.9832 -39.2915 -39.2914 -32.5981 -32.5980 -28.7039 -28.7035 -28.7028 -28.7027 -16.8743 -16.8731 -14.7860 -14.7851 -14.7803 -14.7801 -5.5437 -5.5415 -5.5321 -5.5247 -4.5518 -4.5501 -4.4992 -4.4931 -4.4883 -4.4838 8.0473 8.0672 11.8817 11.9285 12.0958 12.1165 13.0807 13.2031 13.5796 13.6730 13.7774 13.8780 14.1690 14.2125 14.8614 14.8857 15.0663 15.1822 16.2229 16.2640 16.3770 16.4555 17.1830 17.2356 18.7634 18.7897 k = 0.5000 0.0858 0.4910 ( 2680 PWs) bands (ev): -61.9832 -61.9832 -39.2915 -39.2914 -32.5981 -32.5980 -28.7038 -28.7035 -28.7027 -28.7027 -16.8743 -16.8731 -14.7862 -14.7853 -14.7802 -14.7800 -5.5439 -5.5416 -5.5314 -5.5245 -4.5516 -4.5500 -4.4989 -4.4932 -4.4881 -4.4838 8.0326 8.0522 11.8782 11.9195 12.1169 12.1397 13.0772 13.2062 13.5674 13.6713 13.7733 13.8610 14.1490 14.1983 14.8642 14.8869 15.0749 15.1849 16.2200 16.2631 16.3851 16.4639 17.1644 17.2163 18.8433 18.8710 k = 0.5000 0.0936 0.4800 ( 2680 PWs) bands (ev): -61.9832 -61.9832 -39.2915 -39.2915 -32.5981 -32.5979 -28.7038 -28.7034 -28.7027 -28.7027 -16.8743 -16.8731 -14.7863 -14.7854 -14.7800 -14.7798 -5.5440 -5.5417 -5.5306 -5.5243 -4.5514 -4.5498 -4.4987 -4.4933 -4.4878 -4.4839 8.0171 8.0363 11.8730 11.9094 12.1400 12.1648 13.0711 13.2047 13.5567 13.6661 13.7733 13.8527 14.1314 14.1874 14.8636 14.8840 15.0836 15.1873 16.2167 16.2622 16.3911 16.4698 17.1437 17.1952 18.9304 18.9595 k = 0.5000 0.1014 0.4689 ( 2680 PWs) bands (ev): -61.9832 -61.9832 -39.2915 -39.2915 -32.5981 -32.5979 -28.7037 -28.7034 -28.7027 -28.7026 -16.8743 -16.8731 -14.7864 -14.7856 -14.7799 -14.7797 -5.5441 -5.5418 -5.5298 -5.5241 -4.5512 -4.5497 -4.4983 -4.4934 -4.4876 -4.4840 8.0008 8.0197 11.8664 11.8981 12.1650 12.1915 13.0618 13.1971 13.5498 13.6591 13.7778 13.8517 14.1163 14.1791 14.8601 14.8778 15.0914 15.1890 16.2132 16.2614 16.3947 16.4729 17.1209 17.1722 19.0243 19.0547 k = 0.5000 0.1092 0.4579 ( 2678 PWs) bands (ev): -61.9832 -61.9832 -39.2915 -39.2915 -32.5981 -32.5979 -28.7037 -28.7034 -28.7027 -28.7026 -16.8743 -16.8731 -14.7866 -14.7857 -14.7797 -14.7795 -5.5441 -5.5418 -5.5290 -5.5238 -4.5510 -4.5495 -4.4980 -4.4933 -4.4874 -4.4840 7.9841 8.0025 11.8583 11.8859 12.1915 12.2195 13.0491 13.1826 13.5490 13.6531 13.7862 13.8561 14.1038 14.1729 14.8544 14.8693 15.0978 15.1895 16.2095 16.2607 16.3957 16.4732 17.0961 17.1475 19.1244 19.1560 k = 0.5000 0.1170 0.4469 ( 2678 PWs) bands (ev): -61.9832 -61.9832 -39.2916 -39.2915 -32.5980 -32.5979 -28.7037 -28.7033 -28.7026 -28.7026 -16.8743 -16.8732 -14.7867 -14.7859 -14.7796 -14.7794 -5.5442 -5.5420 -5.5282 -5.5236 -4.5508 -4.5493 -4.4977 -4.4934 -4.4871 -4.4841 7.9670 7.9849 11.8489 11.8726 12.2194 12.2485 13.0332 13.1614 13.5550 13.6502 13.7974 13.8643 14.0936 14.1684 14.8466 14.8591 15.1023 15.1884 16.2055 16.2600 16.3941 16.4707 17.0695 17.1213 19.2300 19.2627 k = 0.5000 0.1248 0.4358 ( 2680 PWs) bands (ev): -61.9832 -61.9832 -39.2916 -39.2915 -32.5980 -32.5979 -28.7036 -28.7033 -28.7026 -28.7025 -16.8743 -16.8732 -14.7869 -14.7861 -14.7794 -14.7792 -5.5443 -5.5421 -5.5275 -5.5233 -4.5506 -4.5492 -4.4973 -4.4933 -4.4870 -4.4842 7.9496 7.9670 11.8382 11.8585 12.2484 12.2783 13.0143 13.1347 13.5677 13.6516 13.8108 13.8751 14.0858 14.1655 14.8372 14.8478 15.1045 15.1854 16.2014 16.2594 16.3898 16.4656 17.0413 17.0937 19.3404 19.3743 k = 0.5000 0.1326 0.4248 ( 2674 PWs) bands (ev): -61.9832 -61.9832 -39.2915 -39.2915 -32.5980 -32.5978 -28.7036 -28.7033 -28.7026 -28.7025 -16.8743 -16.8732 -14.7870 -14.7863 -14.7792 -14.7791 -5.5442 -5.5421 -5.5267 -5.5230 -4.5504 -4.5490 -4.4969 -4.4932 -4.4868 -4.4842 7.9320 7.9489 11.8264 11.8435 12.2782 12.3087 12.9931 13.1042 13.5862 13.6576 13.8259 13.8879 14.0802 14.1642 14.8261 14.8359 15.1042 15.1804 16.1972 16.2589 16.3832 16.4582 17.0116 17.0648 19.4549 19.4898 k = 0.5000 0.1404 0.4138 ( 2680 PWs) bands (ev): -61.9832 -61.9832 -39.2916 -39.2916 -32.5980 -32.5978 -28.7035 -28.7033 -28.7025 -28.7025 -16.8743 -16.8732 -14.7872 -14.7865 -14.7790 -14.7789 -5.5443 -5.5423 -5.5260 -5.5227 -4.5502 -4.5489 -4.4965 -4.4932 -4.4867 -4.4844 7.9145 7.9308 11.8134 11.8277 12.3086 12.3394 12.9701 13.0715 13.6093 13.6680 13.8424 13.9021 14.0767 14.1643 14.8137 14.8237 15.1013 15.1730 16.1928 16.2584 16.3743 16.4484 16.9807 17.0349 19.5727 19.6086 k = 0.5000 0.1482 0.4027 ( 2676 PWs) bands (ev): -61.9832 -61.9832 -39.2916 -39.2916 -32.5980 -32.5978 -28.7035 -28.7032 -28.7025 -28.7024 -16.8743 -16.8733 -14.7874 -14.7867 -14.7788 -14.7787 -5.5443 -5.5424 -5.5252 -5.5224 -4.5500 -4.5487 -4.4961 -4.4931 -4.4865 -4.4844 7.8971 7.9128 11.7996 11.8114 12.3393 12.3702 12.9461 13.0379 13.6360 13.6824 13.8601 13.9172 14.0752 14.1658 14.8004 14.8115 15.0957 15.1633 16.1884 16.2578 16.3636 16.4368 16.9489 17.0042 19.6931 19.7296 k = 0.5000 0.1560 0.3917 ( 2676 PWs) bands (ev): -61.9832 -61.9832 -39.2916 -39.2916 -32.5979 -32.5978 -28.7034 -28.7032 -28.7025 -28.7024 -16.8743 -16.8733 -14.7875 -14.7869 -14.7787 -14.7786 -5.5443 -5.5425 -5.5245 -5.5221 -4.5498 -4.5486 -4.4956 -4.4929 -4.4864 -4.4846 7.8799 7.8949 11.7849 11.7946 12.3701 12.4008 12.9218 13.0045 13.6654 13.7001 13.8788 13.9331 14.0758 14.1689 14.7864 14.7991 15.0872 15.1511 16.1838 16.2573 16.3513 16.4236 16.9164 16.9729 19.8153 19.8521 k = 0.5000 0.1638 0.3807 ( 2676 PWs) bands (ev): -61.9832 -61.9832 -39.2917 -39.2916 -32.5979 -32.5978 -28.7034 -28.7032 -28.7024 -28.7024 -16.8743 -16.8733 -14.7877 -14.7871 -14.7785 -14.7784 -5.5443 -5.5426 -5.5238 -5.5218 -4.5496 -4.5484 -4.4952 -4.4928 -4.4863 -4.4847 7.8631 7.8774 11.7696 11.7774 12.4007 12.4311 12.8977 12.9720 13.6964 13.7208 13.8987 13.9495 14.0784 14.1734 14.7722 14.7865 15.0759 15.1364 16.1791 16.2566 16.3380 16.4090 16.8835 16.9412 19.9385 19.9750 k = 0.5000 0.1716 0.3696 ( 2678 PWs) bands (ev): -61.9832 -61.9832 -39.2917 -39.2917 -32.5979 -32.5978 -28.7034 -28.7032 -28.7024 -28.7023 -16.8743 -16.8734 -14.7878 -14.7873 -14.7783 -14.7782 -5.5444 -5.5427 -5.5232 -5.5214 -4.5495 -4.5483 -4.4948 -4.4926 -4.4862 -4.4849 7.8468 7.8604 11.7537 11.7601 12.4309 12.4608 12.8743 12.9408 13.7275 13.7444 13.9196 13.9661 14.0830 14.1796 14.7580 14.7738 15.0618 15.1192 16.1743 16.2556 16.3239 16.3935 16.8505 16.9093 20.0623 20.0978 k = 0.5000 0.1794 0.3586 ( 2680 PWs) bands (ev): -61.9833 -61.9832 -39.2918 -39.2917 -32.5979 -32.5978 -28.7033 -28.7031 -28.7023 -28.7023 -16.8743 -16.8734 -14.7880 -14.7874 -14.7782 -14.7781 -5.5444 -5.5428 -5.5226 -5.5211 -4.5493 -4.5482 -4.4944 -4.4924 -4.4862 -4.4851 7.8310 7.8439 11.7375 11.7428 12.4605 12.4896 12.8520 12.9114 13.7564 13.7717 13.9414 13.9831 14.0898 14.1875 14.7440 14.7611 15.0448 15.0995 16.1693 16.2543 16.3097 16.3774 16.8177 16.8775 20.1859 20.2196 k = 0.5000 0.1872 0.3476 ( 2680 PWs) bands (ev): -61.9833 -61.9832 -39.2918 -39.2917 -32.5978 -32.5977 -28.7033 -28.7031 -28.7023 -28.7023 -16.8743 -16.8734 -14.7881 -14.7876 -14.7780 -14.7780 -5.5444 -5.5429 -5.5220 -5.5208 -4.5492 -4.5481 -4.4939 -4.4922 -4.4862 -4.4852 7.8160 7.8280 11.7211 11.7257 12.4892 12.5174 12.8310 12.8839 13.7823 13.8021 13.9643 14.0005 14.0989 14.1974 14.7304 14.7485 15.0250 15.0774 16.1643 16.2523 16.2959 16.3610 16.7855 16.8461 20.3089 20.3401 k = 0.5000 0.1951 0.3365 ( 2682 PWs) bands (ev): -61.9833 -61.9833 -39.2918 -39.2918 -32.5978 -32.5977 -28.7032 -28.7031 -28.7023 -28.7022 -16.8743 -16.8735 -14.7883 -14.7878 -14.7779 -14.7778 -5.5444 -5.5430 -5.5215 -5.5205 -4.5490 -4.5480 -4.4935 -4.4920 -4.4862 -4.4854 7.8017 7.8129 11.7049 11.7090 12.5169 12.5440 12.8114 12.8585 13.8065 13.8326 13.9882 14.0182 14.1104 14.2094 14.7173 14.7361 15.0024 15.0528 16.1593 16.2490 16.2833 16.3447 16.7542 16.8152 20.4309 20.4589 k = 0.5000 0.2029 0.3255 ( 2680 PWs) bands (ev): -61.9833 -61.9833 -39.2918 -39.2918 -32.5978 -32.5977 -28.7032 -28.7031 -28.7022 -28.7022 -16.8742 -16.8735 -14.7884 -14.7880 -14.7777 -14.7777 -5.5443 -5.5431 -5.5209 -5.5202 -4.5488 -4.5479 -4.4930 -4.4917 -4.4862 -4.4855 7.7883 7.7987 11.6889 11.6928 12.5434 12.5690 12.7937 12.8352 13.8294 13.8611 14.0128 14.0363 14.1248 14.2239 14.7050 14.7240 14.9772 15.0260 16.1542 16.2435 16.2730 16.3287 16.7243 16.7851 20.5514 20.5758 k = 0.5000 0.2107 0.3145 ( 2678 PWs) bands (ev): -61.9833 -61.9832 -39.2918 -39.2918 -32.5978 -32.5977 -28.7032 -28.7031 -28.7022 -28.7022 -16.8742 -16.8735 -14.7885 -14.7881 -14.7776 -14.7775 -5.5442 -5.5431 -5.5205 -5.5199 -4.5487 -4.5478 -4.4926 -4.4914 -4.4863 -4.4857 7.7758 7.7854 11.6736 11.6774 12.5684 12.5924 12.7776 12.8141 13.8509 13.8865 14.0375 14.0545 14.1428 14.2413 14.6934 14.7122 14.9494 14.9970 16.1493 16.2354 16.2657 16.3133 16.6961 16.7561 20.6701 20.6907 k = 0.5000 0.2185 0.3034 ( 2682 PWs) bands (ev): -61.9833 -61.9833 -39.2919 -39.2918 -32.5978 -32.5977 -28.7032 -28.7031 -28.7022 -28.7022 -16.8742 -16.8736 -14.7886 -14.7883 -14.7775 -14.7774 -5.5443 -5.5433 -5.5201 -5.5197 -4.5486 -4.5478 -4.4922 -4.4911 -4.4864 -4.4860 7.7644 7.7730 11.6590 11.6627 12.5917 12.6139 12.7633 12.7951 13.8708 13.9079 14.0610 14.0724 14.1653 14.2618 14.6827 14.7010 14.9192 14.9659 16.1446 16.2253 16.2607 16.2989 16.6700 16.7285 20.7865 20.8033 k = 0.5000 0.2263 0.2924 ( 2684 PWs) bands (ev): -61.9833 -61.9833 -39.2919 -39.2919 -32.5978 -32.5977 -28.7031 -28.7031 -28.7021 -28.7021 -16.8742 -16.8736 -14.7887 -14.7884 -14.7773 -14.7773 -5.5443 -5.5434 -5.5197 -5.5194 -4.5485 -4.5478 -4.4917 -4.4909 -4.4865 -4.4862 7.7540 7.7617 11.6455 11.6490 12.6132 12.6333 12.7510 12.7783 13.8890 13.9255 14.0819 14.0893 14.1932 14.2858 14.6730 14.6903 14.8867 14.9330 16.1404 16.2146 16.2567 16.2855 16.6463 16.7024 20.9000 20.9134 k = 0.5000 0.2341 0.2814 ( 2680 PWs) bands (ev): -61.9833 -61.9833 -39.2919 -39.2918 -32.5977 -32.5977 -28.7031 -28.7030 -28.7021 -28.7021 -16.8742 -16.8737 -14.7888 -14.7885 -14.7772 -14.7772 -5.5442 -5.5434 -5.5194 -5.5192 -4.5483 -4.5477 -4.4912 -4.4905 -4.4866 -4.4864 7.7448 7.7516 11.6332 11.6365 12.6327 12.6504 12.7406 12.7635 13.9054 13.9396 14.0999 14.1045 14.2265 14.3132 14.6643 14.6804 14.8523 14.8985 16.1368 16.2039 16.2532 16.2736 16.6255 16.6781 21.0098 21.0207 k = 0.5000 0.2419 0.2703 ( 2682 PWs) bands (ev): -61.9833 -61.9833 -39.2919 -39.2919 -32.5977 -32.5977 -28.7031 -28.7030 -28.7021 -28.7021 -16.8741 -16.8737 -14.7889 -14.7886 -14.7771 -14.7771 -5.5441 -5.5435 -5.5191 -5.5190 -4.5482 -4.5477 -4.4908 -4.4902 -4.4868 -4.4867 7.7367 7.7426 11.6222 11.6253 12.6499 12.6648 12.7322 12.7509 13.9200 13.9505 14.1147 14.1176 14.2642 14.3437 14.6567 14.6713 14.8161 14.8627 16.1342 16.1935 16.2496 16.2631 16.6079 16.6558 21.1147 21.1246 k = 0.5000 0.2497 0.2593 ( 2684 PWs) bands (ev): -61.9833 -61.9833 -39.2919 -39.2919 -32.5977 -32.5977 -28.7031 -28.7030 -28.7021 -28.7021 -16.8741 -16.8738 -14.7889 -14.7887 -14.7771 -14.7771 -5.5441 -5.5436 -5.5188 -5.5188 -4.5482 -4.5477 -4.4904 -4.4899 -4.4870 -4.4869 7.7299 7.7348 11.6128 11.6154 12.6646 12.6764 12.7262 12.7404 13.9326 13.9588 14.1268 14.1285 14.3048 14.3766 14.6501 14.6633 14.7787 14.8260 16.1326 16.1836 16.2462 16.2542 16.5936 16.6358 21.2135 21.2242 k = 0.5000 0.2575 0.2483 ( 2678 PWs) bands (ev): -61.9833 -61.9833 -39.2919 -39.2918 -32.5977 -32.5977 -28.7031 -28.7030 -28.7020 -28.7020 -16.8741 -16.8738 -14.7890 -14.7888 -14.7770 -14.7770 -5.5441 -5.5436 -5.5186 -5.5185 -4.5480 -4.5477 -4.4899 -4.4896 -4.4872 -4.4871 7.7244 7.7283 11.6050 11.6072 12.6765 12.6847 12.7226 12.7322 13.9435 13.9648 14.1364 14.1373 14.3472 14.4108 14.6441 14.6564 14.7409 14.7892 16.1323 16.1743 16.2428 16.2471 16.5828 16.6182 21.3050 21.3180 k = 0.5000 0.2653 0.2372 ( 2670 PWs) bands (ev): -61.9832 -61.9832 -39.2917 -39.2917 -32.5977 -32.5976 -28.7030 -28.7030 -28.7020 -28.7020 -16.8740 -16.8738 -14.7890 -14.7889 -14.7769 -14.7769 -5.5439 -5.5436 -5.5183 -5.5183 -4.5479 -4.5476 -4.4894 -4.4892 -4.4873 -4.4872 7.7202 7.7231 11.5989 11.6006 12.6851 12.6898 12.7214 12.7266 13.9526 13.9686 14.1438 14.1442 14.3899 14.4448 14.6381 14.6506 14.7045 14.7530 16.1333 16.1656 16.2398 16.2416 16.5756 16.6031 21.3871 21.4031 k = 0.5000 0.2731 0.2262 ( 2670 PWs) bands (ev): -61.9832 -61.9832 -39.2917 -39.2917 -32.5977 -32.5976 -28.7030 -28.7030 -28.7020 -28.7020 -16.8740 -16.8738 -14.7890 -14.7889 -14.7769 -14.7769 -5.5439 -5.5437 -5.5182 -5.5182 -4.5478 -4.5476 -4.4890 -4.4889 -4.4876 -4.4875 7.7173 7.7193 11.5946 11.5957 12.6902 12.6924 12.7218 12.7235 13.9597 13.9705 14.1489 14.1490 14.4312 14.4752 14.6314 14.6426 14.6757 14.7194 16.1357 16.1576 16.2373 16.2378 16.5720 16.5908 21.4566 21.4741 k = 0.5000 0.2809 0.2152 ( 2678 PWs) bands (ev): -61.9833 -61.9833 -39.2919 -39.2919 -32.5977 -32.5977 -28.7030 -28.7030 -28.7020 -28.7020 -16.8740 -16.8739 -14.7890 -14.7890 -14.7769 -14.7769 -5.5439 -5.5438 -5.5183 -5.5183 -4.5478 -4.5478 -4.4888 -4.4887 -4.4879 -4.4878 7.7157 7.7167 11.5921 11.5926 12.6924 12.6934 12.7224 12.7226 13.9651 13.9705 14.1519 14.1519 14.4681 14.4953 14.6237 14.6268 14.6668 14.6917 16.1394 16.1505 16.2356 16.2356 16.5718 16.5813 21.5075 21.5206 k = 0.5000 0.2887 0.2041 ( 2692 PWs) bands (ev): -61.9833 -61.9833 -39.2921 -39.2921 -32.5977 -32.5977 -28.7030 -28.7030 -28.7020 -28.7020 -16.8740 -16.8740 -14.7890 -14.7890 -14.7769 -14.7769 -5.5440 -5.5440 -5.5184 -5.5184 -4.5479 -4.5479 -4.4888 -4.4888 -4.4881 -4.4881 7.7155 7.7155 11.5914 11.5914 12.6932 12.6932 12.7226 12.7226 13.9686 13.9686 14.1528 14.1528 14.4933 14.4933 14.6188 14.6188 14.6735 14.6735 16.1443 16.1443 16.2349 16.2349 16.5749 16.5749 21.5314 21.5314 k = 0.5000 0.2887 0.2041 ( 2692 PWs) bands (ev): -61.9833 -61.9833 -39.2921 -39.2921 -32.5977 -32.5977 -28.7030 -28.7030 -28.7020 -28.7020 -16.8740 -16.8740 -14.7890 -14.7890 -14.7769 -14.7769 -5.5440 -5.5440 -5.5184 -5.5184 -4.5479 -4.5479 -4.4888 -4.4888 -4.4881 -4.4881 7.7155 7.7155 11.5914 11.5914 12.6932 12.6932 12.7226 12.7226 13.9686 13.9686 14.1528 14.1528 14.4933 14.4933 14.6188 14.6188 14.6735 14.6735 16.1443 16.1443 16.2349 16.2349 16.5749 16.5749 21.5314 21.5314 k = 0.4961 0.2864 0.2169 ( 2678 PWs) bands (ev): -61.9833 -61.9833 -39.2919 -39.2919 -32.5977 -32.5977 -28.7030 -28.7030 -28.7020 -28.7020 -16.8740 -16.8739 -14.7890 -14.7890 -14.7769 -14.7769 -5.5439 -5.5438 -5.5182 -5.5182 -4.5478 -4.5477 -4.4888 -4.4887 -4.4879 -4.4879 7.7157 7.7167 11.5921 11.5926 12.6924 12.6934 12.7225 12.7226 13.9651 13.9705 14.1519 14.1519 14.4681 14.4953 14.6237 14.6268 14.6668 14.6917 16.1394 16.1505 16.2356 16.2356 16.5718 16.5813 21.5075 21.5205 k = 0.4922 0.2842 0.2296 ( 2674 PWs) bands (ev): -61.9832 -61.9832 -39.2918 -39.2918 -32.5977 -32.5976 -28.7030 -28.7030 -28.7020 -28.7020 -16.8740 -16.8739 -14.7890 -14.7889 -14.7769 -14.7769 -5.5439 -5.5437 -5.5183 -5.5183 -4.5479 -4.5477 -4.4891 -4.4889 -4.4876 -4.4876 7.7173 7.7193 11.5946 11.5957 12.6904 12.6920 12.7223 12.7230 13.9597 13.9705 14.1488 14.1490 14.4311 14.4751 14.6318 14.6422 14.6759 14.7195 16.1357 16.1576 16.2375 16.2376 16.5720 16.5908 21.4566 21.4735 k = 0.4883 0.2819 0.2424 ( 2674 PWs) bands (ev): -61.9832 -61.9832 -39.2918 -39.2918 -32.5977 -32.5976 -28.7030 -28.7030 -28.7020 -28.7020 -16.8740 -16.8738 -14.7890 -14.7889 -14.7769 -14.7769 -5.5440 -5.5436 -5.5184 -5.5184 -4.5479 -4.5477 -4.4895 -4.4892 -4.4873 -4.4873 7.7202 7.7231 11.5989 11.6006 12.6866 12.6880 12.7231 12.7251 13.9525 13.9686 14.1436 14.1443 14.3897 14.4445 14.6395 14.6492 14.7048 14.7530 16.1333 16.1656 16.2405 16.2409 16.5756 16.6031 21.3873 21.4008 k = 0.4844 0.2797 0.2552 ( 2676 PWs) bands (ev): -61.9832 -61.9832 -39.2918 -39.2918 -32.5977 -32.5977 -28.7031 -28.7030 -28.7020 -28.7020 -16.8741 -16.8738 -14.7890 -14.7888 -14.7770 -14.7770 -5.5440 -5.5436 -5.5185 -5.5185 -4.5480 -4.5477 -4.4899 -4.4895 -4.4871 -4.4871 7.7244 7.7284 11.6050 11.6072 12.6799 12.6806 12.7258 12.7297 13.9435 13.9647 14.1361 14.1376 14.3470 14.4103 14.6472 14.6537 14.7412 14.7891 16.1323 16.1743 16.2444 16.2455 16.5829 16.6183 21.3051 21.3129 k = 0.4805 0.2774 0.2679 ( 2680 PWs) bands (ev): -61.9833 -61.9833 -39.2919 -39.2919 -32.5977 -32.5977 -28.7031 -28.7030 -28.7021 -28.7020 -16.8741 -16.8738 -14.7889 -14.7887 -14.7771 -14.7771 -5.5441 -5.5435 -5.5188 -5.5188 -4.5481 -4.5477 -4.4904 -4.4899 -4.4869 -4.4869 7.7300 7.7349 11.6129 11.6155 12.6701 12.6701 12.7307 12.7366 13.9326 13.9587 14.1262 14.1290 14.3047 14.3756 14.6556 14.6589 14.7790 14.8259 16.1328 16.1835 16.2491 16.2513 16.5937 16.6360 21.2130 21.2151 k = 0.4766 0.2751 0.2807 ( 2680 PWs) bands (ev): -61.9833 -61.9833 -39.2919 -39.2918 -32.5977 -32.5977 -28.7031 -28.7030 -28.7021 -28.7021 -16.8741 -16.8737 -14.7889 -14.7886 -14.7771 -14.7771 -5.5441 -5.5435 -5.5190 -5.5190 -4.5483 -4.5477 -4.4908 -4.4902 -4.4867 -4.4867 7.7368 7.7426 11.6223 11.6253 12.6569 12.6575 12.7378 12.7457 13.9200 13.9502 14.1138 14.1185 14.2642 14.3421 14.6649 14.6654 14.8162 14.8623 16.1346 16.1932 16.2543 16.2581 16.6082 16.6562 21.1096 21.1128 k = 0.4727 0.2729 0.2934 ( 2684 PWs) bands (ev): -61.9833 -61.9833 -39.2919 -39.2919 -32.5977 -32.5977 -28.7031 -28.7030 -28.7021 -28.7021 -16.8742 -16.8737 -14.7888 -14.7885 -14.7772 -14.7772 -5.5442 -5.5434 -5.5193 -5.5193 -4.5484 -4.5477 -4.4912 -4.4906 -4.4865 -4.4865 7.7448 7.7516 11.6332 11.6364 12.6414 12.6425 12.7468 12.7566 13.9055 13.9390 14.0986 14.1056 14.2266 14.3108 14.6734 14.6753 14.8519 14.8977 16.1377 16.2033 16.2598 16.2659 16.6262 16.6787 20.9983 21.0060 k = 0.4688 0.2706 0.3062 ( 2686 PWs) bands (ev): -61.9833 -61.9833 -39.2919 -39.2919 -32.5978 -32.5977 -28.7031 -28.7031 -28.7021 -28.7021 -16.8742 -16.8737 -14.7887 -14.7884 -14.7773 -14.7773 -5.5443 -5.5434 -5.5196 -5.5196 -4.5485 -4.5478 -4.4917 -4.4909 -4.4864 -4.4864 7.7541 7.7618 11.6455 11.6488 12.6239 12.6253 12.7575 12.7693 13.8891 13.9243 14.0808 14.0901 14.1936 14.2823 14.6830 14.6870 14.8858 14.9315 16.1418 16.2137 16.2655 16.2746 16.6475 16.7033 20.8823 20.8938 k = 0.4648 0.2684 0.3189 ( 2686 PWs) bands (ev): -61.9833 -61.9833 -39.2919 -39.2919 -32.5978 -32.5977 -28.7032 -28.7031 -28.7022 -28.7022 -16.8742 -16.8736 -14.7886 -14.7883 -14.7775 -14.7774 -5.5443 -5.5433 -5.5199 -5.5199 -4.5486 -4.5479 -4.4921 -4.4912 -4.4863 -4.4862 7.7645 7.7731 11.6588 11.6621 12.6049 12.6065 12.7700 12.7837 13.8710 13.9057 14.0605 14.0720 14.1663 14.2573 14.6940 14.7000 14.9174 14.9636 16.1470 16.2243 16.2711 16.2840 16.6719 16.7300 20.7628 20.7774 k = 0.4609 0.2661 0.3317 ( 2679 PWs) bands (ev): -61.9833 -61.9832 -39.2918 -39.2918 -32.5978 -32.5977 -28.7032 -28.7031 -28.7022 -28.7022 -16.8742 -16.8735 -14.7885 -14.7881 -14.7776 -14.7775 -5.5442 -5.5431 -5.5202 -5.5202 -4.5487 -4.5478 -4.4925 -4.4915 -4.4861 -4.4859 7.7760 7.7855 11.6730 11.6762 12.5847 12.5863 12.7839 12.7996 13.8510 13.8828 14.0381 14.0517 14.1453 14.2359 14.7065 14.7143 14.9466 14.9935 16.1529 16.2351 16.2766 16.2939 16.6992 16.7584 20.6408 20.6580 k = 0.4570 0.2639 0.3445 ( 2675 PWs) bands (ev): -61.9832 -61.9832 -39.2917 -39.2917 -32.5978 -32.5977 -28.7032 -28.7031 -28.7022 -28.7022 -16.8742 -16.8735 -14.7884 -14.7879 -14.7777 -14.7777 -5.5442 -5.5430 -5.5206 -5.5205 -4.5488 -4.5479 -4.4929 -4.4917 -4.4859 -4.4857 7.7885 7.7989 11.6878 11.6906 12.5637 12.5652 12.7994 12.8171 13.8293 13.8556 14.0141 14.0304 14.1296 14.2179 14.7205 14.7300 14.9729 15.0211 16.1594 16.2458 16.2819 16.3043 16.7289 16.7885 20.5175 20.5366 k = 0.4531 0.2616 0.3572 ( 2683 PWs) bands (ev): -61.9833 -61.9833 -39.2918 -39.2918 -32.5978 -32.5977 -28.7032 -28.7031 -28.7023 -28.7022 -16.8743 -16.8735 -14.7883 -14.7878 -14.7779 -14.7778 -5.5443 -5.5430 -5.5211 -5.5210 -4.5490 -4.5480 -4.4935 -4.4921 -4.4860 -4.4857 7.8019 7.8131 11.7028 11.7050 12.5422 12.5435 12.8161 12.8359 13.8059 13.8244 13.9890 14.0091 14.1184 14.2033 14.7358 14.7470 14.9964 15.0460 16.1661 16.2563 16.2870 16.3148 16.7605 16.8199 20.3938 20.4144 k = 0.4492 0.2594 0.3700 ( 2676 PWs) bands (ev): -61.9832 -61.9832 -39.2917 -39.2917 -32.5978 -32.5977 -28.7033 -28.7031 -28.7023 -28.7023 -16.8743 -16.8734 -14.7881 -14.7876 -14.7780 -14.7779 -5.5443 -5.5429 -5.5214 -5.5213 -4.5491 -4.5481 -4.4938 -4.4923 -4.4858 -4.4855 7.8162 7.8282 11.7176 11.7190 12.5210 12.5220 12.8343 12.8562 13.7811 13.7904 13.9634 13.9881 14.1111 14.1920 14.7525 14.7654 15.0168 15.0683 16.1730 16.2664 16.2919 16.3256 16.7938 16.8524 20.2706 20.2923 k = 0.4453 0.2571 0.3827 ( 2676 PWs) bands (ev): -61.9832 -61.9832 -39.2917 -39.2916 -32.5979 -32.5977 -28.7033 -28.7031 -28.7024 -28.7023 -16.8743 -16.8734 -14.7880 -14.7874 -14.7782 -14.7781 -5.5443 -5.5428 -5.5219 -5.5218 -4.5492 -4.5482 -4.4943 -4.4925 -4.4858 -4.4854 7.8312 7.8440 11.7316 11.7319 12.5005 12.5009 12.8536 12.8778 13.7544 13.7550 13.9376 13.9672 14.1071 14.1839 14.7706 14.7851 15.0340 15.0877 16.1798 16.2756 16.2970 16.3362 16.8282 16.8856 20.1488 20.1712 k = 0.4414 0.2548 0.3955 ( 2678 PWs) bands (ev): -61.9832 -61.9832 -39.2917 -39.2917 -32.5979 -32.5978 -28.7033 -28.7032 -28.7024 -28.7023 -16.8743 -16.8734 -14.7878 -14.7873 -14.7783 -14.7782 -5.5443 -5.5427 -5.5224 -5.5223 -4.5494 -4.5483 -4.4947 -4.4928 -4.4858 -4.4853 7.8469 7.8605 11.7433 11.7444 12.4812 12.4813 12.8740 12.9006 13.7174 13.7281 13.9118 13.9463 14.1063 14.1789 14.7899 14.8060 15.0479 15.1041 16.1862 16.2833 16.3027 16.3468 16.8633 16.9193 20.0291 20.0520 k = 0.4375 0.2526 0.4082 ( 2677 PWs) bands (ev): -61.9832 -61.9832 -39.2917 -39.2916 -32.5979 -32.5978 -28.7034 -28.7032 -28.7024 -28.7024 -16.8743 -16.8733 -14.7877 -14.7871 -14.7785 -14.7784 -5.5443 -5.5426 -5.5229 -5.5227 -4.5496 -4.5485 -4.4951 -4.4930 -4.4858 -4.4852 7.8631 7.8774 11.7525 11.7552 12.4633 12.4641 12.8955 12.9245 13.6802 13.7007 13.8862 13.9252 14.1086 14.1773 14.8104 14.8280 15.0584 15.1175 16.1923 16.2890 16.3093 16.3570 16.8985 16.9530 19.9124 19.9356 k = 0.4336 0.2503 0.4210 ( 2676 PWs) bands (ev): -61.9832 -61.9832 -39.2916 -39.2916 -32.5979 -32.5978 -28.7034 -28.7032 -28.7025 -28.7024 -16.8743 -16.8733 -14.7875 -14.7869 -14.7787 -14.7785 -5.5443 -5.5425 -5.5234 -5.5232 -4.5498 -4.5486 -4.4955 -4.4932 -4.4858 -4.4851 7.8798 7.8948 11.7589 11.7633 12.4482 12.4497 12.9179 12.9495 13.6432 13.6731 13.8606 13.9038 14.1139 14.1789 14.8320 14.8512 15.0655 15.1278 16.1978 16.2927 16.3169 16.3669 16.9333 16.9864 19.7994 19.8227 k = 0.4297 0.2481 0.4338 ( 2676 PWs) bands (ev): -61.9832 -61.9832 -39.2916 -39.2916 -32.5980 -32.5978 -28.7035 -28.7032 -28.7025 -28.7024 -16.8743 -16.8733 -14.7874 -14.7867 -14.7788 -14.7787 -5.5443 -5.5424 -5.5239 -5.5236 -4.5499 -4.5488 -4.4958 -4.4934 -4.4858 -4.4851 7.8968 7.9124 11.7617 11.7680 12.4364 12.4385 12.9412 12.9756 13.6070 13.6457 13.8352 13.8820 14.1222 14.1841 14.8546 14.8754 15.0689 15.1349 16.2027 16.2950 16.3247 16.3763 16.9672 17.0188 19.6909 19.7140 k = 0.4258 0.2458 0.4465 ( 2676 PWs) bands (ev): -61.9832 -61.9832 -39.2916 -39.2915 -32.5980 -32.5978 -28.7035 -28.7033 -28.7026 -28.7025 -16.8743 -16.8732 -14.7873 -14.7865 -14.7790 -14.7788 -5.5443 -5.5423 -5.5244 -5.5241 -4.5501 -4.5489 -4.4962 -4.4935 -4.4859 -4.4850 7.9140 7.9301 11.7604 11.7687 12.4287 12.4312 12.9653 13.0025 13.5719 13.6188 13.8098 13.8600 14.1334 14.1928 14.8781 14.9004 15.0687 15.1390 16.2070 16.2963 16.3323 16.3851 16.9995 17.0499 19.5874 19.6103 k = 0.4219 0.2436 0.4593 ( 2675 PWs) bands (ev): -61.9832 -61.9832 -39.2916 -39.2915 -32.5980 -32.5979 -28.7036 -28.7033 -28.7026 -28.7025 -16.8743 -16.8732 -14.7871 -14.7864 -14.7791 -14.7789 -5.5443 -5.5423 -5.5249 -5.5245 -4.5503 -4.5491 -4.4965 -4.4936 -4.4860 -4.4849 7.9312 7.9479 11.7547 11.7649 12.4256 12.4282 12.9898 13.0302 13.5382 13.5928 13.7845 13.8378 14.1474 14.2053 14.9024 14.9261 15.0649 15.1401 16.2106 16.2969 16.3394 16.3933 17.0297 17.0792 19.4898 19.5122 k = 0.4180 0.2413 0.4720 ( 2679 PWs) bands (ev): -61.9832 -61.9832 -39.2916 -39.2915 -32.5980 -32.5979 -28.7036 -28.7033 -28.7026 -28.7025 -16.8743 -16.8732 -14.7870 -14.7862 -14.7793 -14.7790 -5.5444 -5.5423 -5.5255 -5.5250 -4.5505 -4.5493 -4.4968 -4.4937 -4.4861 -4.4850 7.9484 7.9655 11.7444 11.7563 12.4273 12.4296 13.0149 13.0585 13.5062 13.5680 13.7593 13.8155 14.1641 14.2215 14.9271 14.9522 15.0575 15.1384 16.2137 16.2970 16.3460 16.4009 17.0573 17.1060 19.3986 19.4204 k = 0.4141 0.2391 0.4848 ( 2679 PWs) bands (ev): -61.9832 -61.9832 -39.2916 -39.2915 -32.5980 -32.5979 -28.7036 -28.7034 -28.7027 -28.7025 -16.8743 -16.8732 -14.7869 -14.7861 -14.7794 -14.7791 -5.5443 -5.5422 -5.5260 -5.5254 -4.5507 -4.5495 -4.4971 -4.4938 -4.4862 -4.4850 7.9653 7.9828 11.7296 11.7430 12.4339 12.4354 13.0402 13.0874 13.4763 13.5446 13.7341 13.7931 14.1834 14.2414 14.9520 14.9783 15.0468 15.1344 16.2162 16.2968 16.3520 16.4079 17.0816 17.1299 19.3144 19.3356 k = 0.4102 0.2368 0.4976 ( 2677 PWs) bands (ev): -61.9832 -61.9832 -39.2915 -39.2915 -32.5981 -32.5979 -28.7037 -28.7034 -28.7027 -28.7026 -16.8742 -16.8731 -14.7868 -14.7859 -14.7795 -14.7792 -5.5443 -5.5421 -5.5265 -5.5258 -4.5509 -4.5497 -4.4974 -4.4938 -4.4863 -4.4849 7.9817 7.9996 11.7105 11.7251 12.4450 12.4452 13.0656 13.1166 13.4485 13.5229 13.7092 13.7710 14.2051 14.2651 14.9760 15.0038 15.0337 15.1287 16.2185 16.2963 16.3574 16.4143 17.1022 17.1503 19.2377 19.2581 k = 0.4062 0.2345 0.5103 ( 2671 PWs) bands (ev): -61.9832 -61.9832 -39.2914 -39.2913 -32.5981 -32.5979 -28.7037 -28.7034 -28.7027 -28.7026 -16.8742 -16.8731 -14.7867 -14.7858 -14.7796 -14.7792 -5.5442 -5.5421 -5.5269 -5.5260 -4.5510 -4.5498 -4.4975 -4.4938 -4.4863 -4.4849 7.9976 8.0158 11.6877 11.7032 12.4587 12.4604 13.0910 13.1462 13.4231 13.5031 13.6844 13.7490 14.2287 14.2923 14.9937 15.0236 15.0274 15.1228 16.2205 16.2958 16.3625 16.4204 17.1187 17.1669 19.1691 19.1886 k = 0.4023 0.2323 0.5231 ( 2666 PWs) bands (ev): -61.9832 -61.9832 -39.2913 -39.2913 -32.5981 -32.5979 -28.7038 -28.7035 -28.7027 -28.7026 -16.8742 -16.8730 -14.7866 -14.7857 -14.7796 -14.7793 -5.5441 -5.5420 -5.5273 -5.5263 -4.5511 -4.5500 -4.4977 -4.4938 -4.4863 -4.4849 8.0128 8.0312 11.6616 11.6776 12.4754 12.4795 13.1160 13.1758 13.4004 13.4854 13.6599 13.7275 14.2538 14.3227 14.9855 15.0361 15.0462 15.1196 16.2223 16.2952 16.3672 16.4261 17.1306 17.1792 19.1088 19.1273 k = 0.3984 0.2300 0.5358 ( 2662 PWs) bands (ev): -61.9832 -61.9832 -39.2912 -39.2912 -32.5981 -32.5979 -28.7038 -28.7035 -28.7027 -28.7026 -16.8741 -16.8730 -14.7866 -14.7856 -14.7797 -14.7793 -5.5440 -5.5420 -5.5278 -5.5265 -4.5512 -4.5501 -4.4978 -4.4938 -4.4864 -4.4849 8.0270 8.0456 11.6328 11.6490 12.4948 12.5018 13.1404 13.2052 13.3805 13.4698 13.6360 13.7066 14.2797 14.3560 14.9640 15.0554 15.0587 15.1246 16.2243 16.2949 16.3721 16.4318 17.1378 17.1871 19.0570 19.0745 k = 0.3945 0.2278 0.5486 ( 2660 PWs) bands (ev): -61.9832 -61.9832 -39.2912 -39.2911 -32.5981 -32.5980 -28.7038 -28.7035 -28.7028 -28.7026 -16.8741 -16.8730 -14.7866 -14.7856 -14.7797 -14.7793 -5.5439 -5.5420 -5.5282 -5.5267 -4.5514 -4.5502 -4.4979 -4.4937 -4.4865 -4.4849 8.0402 8.0589 11.6017 11.6180 12.5164 12.5267 13.1638 13.2343 13.3636 13.4565 13.6126 13.6864 14.3054 14.3912 14.9389 15.0540 15.0819 15.1390 16.2264 16.2949 16.3773 16.4378 17.1401 17.1904 19.0139 19.0301 k = 0.3906 0.2255 0.5613 ( 2660 PWs) bands (ev): -61.9832 -61.9832 -39.2912 -39.2911 -32.5981 -32.5980 -28.7039 -28.7036 -28.7028 -28.7026 -16.8741 -16.8730 -14.7865 -14.7856 -14.7797 -14.7792 -5.5438 -5.5421 -5.5287 -5.5269 -4.5515 -4.5504 -4.4980 -4.4937 -4.4866 -4.4850 8.0521 8.0708 11.5688 11.5851 12.5401 12.5539 13.1857 13.2628 13.3499 13.4454 13.5903 13.6672 14.3299 14.4275 14.9125 15.0476 15.1042 15.1582 16.2289 16.2952 16.3835 16.4446 17.1379 17.1892 18.9791 18.9942 k = 0.3867 0.2233 0.5741 ( 2663 PWs) bands (ev): -61.9832 -61.9832 -39.2912 -39.2911 -32.5981 -32.5980 -28.7039 -28.7036 -28.7028 -28.7027 -16.8741 -16.8730 -14.7866 -14.7856 -14.7797 -14.7792 -5.5437 -5.5421 -5.5291 -5.5271 -4.5517 -4.5505 -4.4981 -4.4937 -4.4867 -4.4851 8.0625 8.0812 11.5346 11.5506 12.5653 12.5830 13.2056 13.2904 13.3399 13.4362 13.5693 13.6491 14.3516 14.4628 14.8868 15.0410 15.1251 15.1781 16.2320 16.2961 16.3910 16.4525 17.1313 17.1838 18.9524 18.9664 k = 0.3828 0.2210 0.5869 ( 2667 PWs) bands (ev): -61.9832 -61.9832 -39.2913 -39.2912 -32.5982 -32.5980 -28.7039 -28.7036 -28.7028 -28.7027 -16.8741 -16.8730 -14.7866 -14.7856 -14.7796 -14.7791 -5.5436 -5.5422 -5.5296 -5.5273 -4.5518 -4.5507 -4.4982 -4.4937 -4.4868 -4.4852 8.0713 8.0899 11.4995 11.5151 12.5919 12.6136 13.2229 13.3167 13.3338 13.4287 13.5505 13.6324 14.3691 14.4945 14.8645 15.0371 15.1439 15.1968 16.2358 16.2977 16.4006 16.4621 17.1211 17.1748 18.9334 18.9462 k = 0.3789 0.2188 0.5996 ( 2667 PWs) bands (ev): -61.9832 -61.9832 -39.2912 -39.2912 -32.5982 -32.5980 -28.7040 -28.7037 -28.7028 -28.7027 -16.8740 -16.8729 -14.7866 -14.7857 -14.7795 -14.7790 -5.5434 -5.5423 -5.5300 -5.5273 -4.5519 -4.5508 -4.4983 -4.4936 -4.4869 -4.4853 8.0783 8.0968 11.4638 11.4789 12.6197 12.6456 13.2369 13.3320 13.3412 13.4221 13.5350 13.6174 14.3807 14.5181 14.8499 15.0381 15.1604 15.2135 16.2405 16.3002 16.4129 16.4741 17.1078 17.1629 18.9214 18.9331 k = 0.3750 0.2165 0.6124 ( 2654 PWs) bands (ev): -61.9832 -61.9832 -39.2910 -39.2910 -32.5982 -32.5980 -28.7040 -28.7037 -28.7028 -28.7027 -16.8740 -16.8729 -14.7866 -14.7857 -14.7794 -14.7789 -5.5431 -5.5422 -5.5302 -5.5272 -4.5518 -4.5507 -4.4982 -4.4934 -4.4868 -4.4853 8.0834 8.1016 11.4279 11.4425 12.6486 12.6786 13.2472 13.3344 13.3627 13.4160 13.5241 13.6045 14.3850 14.5283 14.8481 15.0454 15.1743 15.2275 16.2464 16.3038 16.4285 16.4891 17.0925 17.1488 18.9158 18.9264 k = 0.6250-0.0722 0.4082 ( 2654 PWs) bands (ev): -61.9832 -61.9832 -39.2910 -39.2910 -32.5982 -32.5980 -28.7040 -28.7037 -28.7028 -28.7027 -16.8740 -16.8729 -14.7866 -14.7857 -14.7794 -14.7789 -5.5431 -5.5422 -5.5302 -5.5272 -4.5518 -4.5507 -4.4982 -4.4934 -4.4868 -4.4853 8.0834 8.1016 11.4279 11.4425 12.6486 12.6786 13.2472 13.3344 13.3627 13.4160 13.5241 13.6045 14.3850 14.5283 14.8481 15.0454 15.1743 15.2275 16.2464 16.3038 16.4285 16.4891 17.0925 17.1488 18.9158 18.9264 k = 0.6184-0.0836 0.4082 ( 2672 PWs) bands (ev): -61.9832 -61.9832 -39.2913 -39.2912 -32.5982 -32.5980 -28.7040 -28.7037 -28.7028 -28.7027 -16.8739 -16.8729 -14.7868 -14.7859 -14.7792 -14.7787 -5.5430 -5.5425 -5.5309 -5.5274 -4.5521 -4.5510 -4.4983 -4.4934 -4.4872 -4.4856 8.0896 8.1073 11.3684 11.3819 12.6975 12.7345 13.2578 13.3440 13.3919 13.4056 13.5153 13.5868 14.3815 14.5239 14.8650 15.0660 15.1951 15.2481 16.2576 16.3111 16.4587 16.5179 17.0675 17.1256 18.9110 18.9197 k = 0.6118-0.0950 0.4082 ( 2672 PWs) bands (ev): -61.9832 -61.9832 -39.2913 -39.2912 -32.5982 -32.5981 -28.7040 -28.7038 -28.7028 -28.7027 -16.8739 -16.8729 -14.7868 -14.7860 -14.7790 -14.7785 -5.5426 -5.5425 -5.5315 -5.5275 -4.5522 -4.5511 -4.4983 -4.4932 -4.4873 -4.4858 8.0946 8.1118 11.3111 11.3236 12.7454 12.7894 13.2622 13.3566 13.3834 13.4244 13.5164 13.5745 14.3703 14.5055 14.8946 15.0923 15.2157 15.2682 16.2699 16.3193 16.4909 16.5485 17.0466 17.1062 18.9057 18.9123 k = 0.6053-0.1064 0.4082 ( 2668 PWs) bands (ev): -61.9832 -61.9832 -39.2912 -39.2911 -32.5982 -32.5981 -28.7041 -28.7038 -28.7028 -28.7027 -16.8738 -16.8728 -14.7869 -14.7861 -14.7787 -14.7783 -5.5425 -5.5422 -5.5320 -5.5275 -4.5522 -4.5511 -4.4982 -4.4930 -4.4874 -4.4858 8.0987 8.1152 11.2562 11.2678 12.7923 12.8430 13.2622 13.3618 13.3696 13.4492 13.5258 13.5685 14.3522 14.4766 14.9327 15.1228 15.2359 15.2877 16.2835 16.3288 16.5247 16.5807 17.0293 17.0902 18.8996 18.8999 k = 0.5987-0.1177 0.4082 ( 2668 PWs) bands (ev): -61.9832 -61.9832 -39.2912 -39.2911 -32.5982 -32.5981 -28.7041 -28.7038 -28.7028 -28.7027 -16.8737 -16.8728 -14.7870 -14.7862 -14.7785 -14.7781 -5.5426 -5.5418 -5.5324 -5.5276 -4.5523 -4.5512 -4.4981 -4.4928 -4.4876 -4.4860 8.1018 8.1176 11.2039 11.2147 12.8381 12.8952 13.2588 13.3384 13.3816 13.4704 13.5415 13.5687 14.3280 14.4405 14.9755 15.1560 15.2558 15.3064 16.2986 16.3401 16.5600 16.6142 17.0154 17.0772 18.8331 18.8490 k = 0.5921-0.1291 0.4082 ( 2666 PWs) bands (ev): -61.9832 -61.9832 -39.2912 -39.2911 -32.5982 -32.5981 -28.7041 -28.7039 -28.7028 -28.7028 -16.8736 -16.8728 -14.7871 -14.7864 -14.7782 -14.7778 -5.5426 -5.5414 -5.5329 -5.5277 -4.5523 -4.5512 -4.4979 -4.4926 -4.4878 -4.4861 8.1042 8.1192 11.1544 11.1643 12.8830 12.9459 13.2529 13.3147 13.3926 13.4885 13.5612 13.5743 14.2989 14.3995 15.0204 15.1905 15.2753 15.3244 16.3156 16.3535 16.5966 16.6490 17.0046 17.0670 18.7585 18.7741 k = 0.5855-0.1405 0.4082 ( 2666 PWs) bands (ev): -61.9832 -61.9832 -39.2911 -39.2911 -32.5982 -32.5981 -28.7041 -28.7039 -28.7028 -28.7028 -16.8735 -16.8727 -14.7872 -14.7865 -14.7780 -14.7776 -5.5426 -5.5410 -5.5333 -5.5278 -4.5524 -4.5513 -4.4977 -4.4924 -4.4879 -4.4862 8.1059 8.1201 11.1078 11.1169 12.9270 12.9951 13.2450 13.2915 13.4030 13.5044 13.5829 13.5840 14.2658 14.3550 15.0656 15.2246 15.2943 15.3419 16.3346 16.3693 16.6342 16.6847 16.9963 17.0592 18.6854 18.7010 k = 0.5789-0.1519 0.4082 ( 2658 PWs) bands (ev): -61.9832 -61.9832 -39.2910 -39.2910 -32.5982 -32.5981 -28.7041 -28.7039 -28.7028 -28.7028 -16.8734 -16.8727 -14.7872 -14.7866 -14.7777 -14.7774 -5.5425 -5.5407 -5.5334 -5.5278 -4.5523 -4.5513 -4.4973 -4.4922 -4.4880 -4.4864 8.1071 8.1204 11.0642 11.0725 12.9704 13.0422 13.2364 13.2693 13.4135 13.5192 13.5962 13.6051 14.2296 14.3081 15.1095 15.2570 15.3129 15.3591 16.3556 16.3876 16.6727 16.7210 16.9905 17.0534 18.6143 18.6299 k = 0.5724-0.1633 0.4082 ( 2666 PWs) bands (ev): -61.9832 -61.9832 -39.2911 -39.2911 -32.5982 -32.5981 -28.7042 -28.7040 -28.7029 -28.7028 -16.8734 -16.8727 -14.7873 -14.7868 -14.7775 -14.7772 -5.5426 -5.5405 -5.5337 -5.5280 -4.5524 -4.5515 -4.4972 -4.4922 -4.4882 -4.4866 8.1078 8.1202 11.0238 11.0313 13.0131 13.0864 13.2287 13.2483 13.4243 13.5330 13.6096 13.6267 14.1909 14.2592 15.1512 15.2863 15.3310 15.3761 16.3785 16.4084 16.7115 16.7577 16.9867 17.0493 18.5455 18.5611 k = 0.5658-0.1747 0.4082 ( 2666 PWs) bands (ev): -61.9832 -61.9832 -39.2911 -39.2911 -32.5982 -32.5981 -28.7042 -28.7040 -28.7029 -28.7028 -16.8733 -16.8727 -14.7874 -14.7869 -14.7773 -14.7770 -5.5426 -5.5403 -5.5339 -5.5282 -4.5524 -4.5515 -4.4969 -4.4921 -4.4884 -4.4868 8.1081 8.1196 10.9866 10.9933 13.0553 13.1246 13.2257 13.2288 13.4354 13.5462 13.6230 13.6472 14.1506 14.2091 15.1901 15.3118 15.3488 15.3931 16.4030 16.4314 16.7505 16.7944 16.9848 17.0466 18.4794 18.4950 k = 0.5592-0.1861 0.4082 ( 2678 PWs) bands (ev): -61.9832 -61.9832 -39.2913 -39.2912 -32.5983 -32.5982 -28.7042 -28.7040 -28.7029 -28.7028 -16.8733 -16.8727 -14.7875 -14.7870 -14.7771 -14.7768 -5.5427 -5.5402 -5.5341 -5.5285 -4.5526 -4.5517 -4.4967 -4.4921 -4.4886 -4.4871 8.1082 8.1187 10.9527 10.9587 13.0969 13.1493 13.2107 13.2354 13.4467 13.5587 13.6357 13.6662 14.1093 14.1580 15.2255 15.3330 15.3661 15.4099 16.4289 16.4561 16.7892 16.8306 16.9846 17.0450 18.4165 18.4318 k = 0.5526-0.1975 0.4082 ( 2678 PWs) bands (ev): -61.9832 -61.9832 -39.2913 -39.2912 -32.5983 -32.5982 -28.7042 -28.7041 -28.7029 -28.7028 -16.8732 -16.8727 -14.7876 -14.7871 -14.7769 -14.7766 -5.5426 -5.5402 -5.5340 -5.5287 -4.5526 -4.5518 -4.4964 -4.4921 -4.4887 -4.4872 8.1082 8.1175 10.9222 10.9275 13.1381 13.1561 13.1944 13.2629 13.4581 13.5705 13.6473 13.6837 14.0678 14.1065 15.2570 15.3497 15.3831 15.4262 16.4553 16.4817 16.8273 16.8659 16.9862 17.0443 18.3572 18.3721 k = 0.5461-0.2089 0.4082 ( 2674 PWs) bands (ev): -61.9832 -61.9832 -39.2912 -39.2912 -32.5983 -32.5982 -28.7042 -28.7041 -28.7029 -28.7028 -16.8731 -16.8726 -14.7876 -14.7872 -14.7767 -14.7765 -5.5425 -5.5401 -5.5338 -5.5289 -4.5525 -4.5518 -4.4960 -4.4921 -4.4888 -4.4873 8.1080 8.1163 10.8952 10.8998 13.1531 13.1781 13.1802 13.2997 13.4695 13.5817 13.6572 13.6995 14.0267 14.0550 15.2844 15.3627 15.3995 15.4412 16.4818 16.5072 16.8640 16.8998 16.9893 17.0442 18.3020 18.3163 k = 0.5395-0.2203 0.4082 ( 2678 PWs) bands (ev): -61.9832 -61.9832 -39.2913 -39.2912 -32.5983 -32.5982 -28.7042 -28.7041 -28.7029 -28.7028 -16.8731 -16.8726 -14.7877 -14.7873 -14.7765 -14.7763 -5.5424 -5.5403 -5.5336 -5.5293 -4.5526 -4.5519 -4.4957 -4.4922 -4.4889 -4.4875 8.1078 8.1149 10.8717 10.8756 13.1472 13.1668 13.2182 13.3384 13.4813 13.5921 13.6650 13.7132 13.9867 14.0038 15.3079 15.3725 15.4151 15.4542 16.5074 16.5315 16.8988 16.9315 16.9939 17.0442 18.2517 18.2651 k = 0.5329-0.2317 0.4082 ( 2678 PWs) bands (ev): -61.9832 -61.9832 -39.2912 -39.2912 -32.5983 -32.5982 -28.7042 -28.7041 -28.7029 -28.7028 -16.8730 -16.8727 -14.7877 -14.7874 -14.7764 -14.7762 -5.5423 -5.5404 -5.5333 -5.5296 -4.5525 -4.5520 -4.4954 -4.4923 -4.4889 -4.4877 8.1076 8.1136 10.8518 10.8550 13.1410 13.1557 13.2567 13.3746 13.4951 13.6020 13.6702 13.7246 13.9490 13.9539 15.3277 15.3796 15.4298 15.4648 16.5313 16.5535 16.9310 16.9602 16.9998 17.0441 18.2071 18.2192 k = 0.5263-0.2431 0.4082 ( 2682 PWs) bands (ev): -61.9832 -61.9832 -39.2913 -39.2913 -32.5983 -32.5982 -28.7042 -28.7042 -28.7029 -28.7028 -16.8729 -16.8727 -14.7877 -14.7875 -14.7762 -14.7761 -5.5421 -5.5406 -5.5331 -5.5300 -4.5525 -4.5521 -4.4951 -4.4925 -4.4889 -4.4879 8.1075 8.1124 10.8355 10.8381 13.1355 13.1464 13.2934 13.4038 13.5138 13.6113 13.6727 13.7328 13.9064 13.9144 15.3440 15.3842 15.4431 15.4726 16.5528 16.5723 16.9596 16.9851 17.0068 17.0434 18.1689 18.1794 k = 0.5197-0.2545 0.4082 ( 2690 PWs) bands (ev): -61.9833 -61.9833 -39.2914 -39.2914 -32.5983 -32.5982 -28.7042 -28.7042 -28.7029 -28.7028 -16.8729 -16.8727 -14.7877 -14.7876 -14.7762 -14.7761 -5.5421 -5.5409 -5.5327 -5.5304 -4.5526 -4.5522 -4.4948 -4.4928 -4.4890 -4.4882 8.1076 8.1112 10.8229 10.8248 13.1311 13.1389 13.3278 13.4211 13.5408 13.6203 13.6721 13.7353 13.8646 13.8841 15.3572 15.3867 15.4547 15.4778 16.5711 16.5869 16.9838 17.0052 17.0144 17.0417 18.1381 18.1465 k = 0.5132-0.2659 0.4082 ( 2698 PWs) bands (ev): -61.9833 -61.9833 -39.2915 -39.2915 -32.5983 -32.5982 -28.7042 -28.7042 -28.7029 -28.7029 -16.8729 -16.8728 -14.7878 -14.7877 -14.7761 -14.7761 -5.5420 -5.5412 -5.5324 -5.5308 -4.5526 -4.5524 -4.4944 -4.4931 -4.4890 -4.4885 8.1077 8.1101 10.8139 10.8152 13.1282 13.1332 13.3588 13.4258 13.5755 13.6289 13.6688 13.7265 13.8351 13.8590 15.3677 15.3871 15.4644 15.4802 16.5856 16.5967 17.0029 17.0199 17.0221 17.0388 18.1158 18.1217 k = 0.5066-0.2773 0.4082 ( 2698 PWs) bands (ev): -61.9833 -61.9833 -39.2915 -39.2915 -32.5983 -32.5983 -28.7042 -28.7042 -28.7029 -28.7029 -16.8728 -16.8728 -14.7878 -14.7877 -14.7761 -14.7760 -5.5418 -5.5414 -5.5320 -5.5312 -4.5525 -4.5524 -4.4941 -4.4934 -4.4889 -4.4886 8.1081 8.1093 10.8087 10.8093 13.1269 13.1293 13.3853 13.4202 13.6128 13.6366 13.6650 13.7022 13.8240 13.8399 15.3759 15.3854 15.4720 15.4800 16.5957 16.6014 17.0169 17.0283 17.0284 17.0342 18.1028 18.1058 k = 0.5000-0.2887 0.4082 ( 2698 PWs) bands (ev): -61.9833 -61.9833 -39.2915 -39.2915 -32.5983 -32.5983 -28.7042 -28.7042 -28.7029 -28.7029 -16.8728 -16.8728 -14.7877 -14.7877 -14.7760 -14.7760 -5.5416 -5.5416 -5.5316 -5.5316 -4.5525 -4.5525 -4.4937 -4.4937 -4.4888 -4.4888 8.1086 8.1086 10.8071 10.8071 13.1273 13.1273 13.4062 13.4062 13.6379 13.6379 13.6727 13.6727 13.8275 13.8275 15.3817 15.3817 15.4772 15.4772 16.6011 16.6011 17.0267 17.0267 17.0313 17.0313 18.0994 18.0994 Writing output data file NbSnRh.save init_run : 1.01s CPU 0.56s WALL ( 1 calls) electrons : 268.96s CPU 170.30s WALL ( 1 calls) Called by init_run: wfcinit : 0.02s CPU 0.02s WALL ( 1 calls) potinit : 0.06s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 268.96s CPU 170.28s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.00s WALL ( 1 calls) newd : 0.23s CPU 0.12s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.36s WALL ( 346 calls) cegterg : 235.66s CPU 150.65s WALL ( 435 calls) Called by sum_band: Called by *egterg: h_psi : 167.18s CPU 97.74s WALL ( 6947 calls) s_psi : 7.19s CPU 4.20s WALL ( 6947 calls) g_psi : 0.23s CPU 0.13s WALL ( 6166 calls) cdiaghg : 70.72s CPU 51.54s WALL ( 6512 calls) cegterg:over : 7.76s CPU 5.02s WALL ( 6166 calls) cegterg:upda : 5.30s CPU 3.43s WALL ( 6166 calls) cegterg:last : 3.19s CPU 2.25s WALL ( 1127 calls) cdiaghg:chol : 4.06s CPU 2.79s WALL ( 6512 calls) cdiaghg:inve : 2.57s CPU 1.80s WALL ( 6512 calls) cdiaghg:para : 3.77s CPU 2.85s WALL ( 13024 calls) Called by h_psi: h_psi:vloc : 151.54s CPU 88.13s WALL ( 6947 calls) h_psi:vnl : 15.38s CPU 9.45s WALL ( 6947 calls) add_vuspsi : 9.62s CPU 5.69s WALL ( 6947 calls) General routines calbec : 5.72s CPU 3.73s WALL ( 6947 calls) fft : 0.07s CPU 0.04s WALL ( 19 calls) ffts : 0.01s CPU 0.01s WALL ( 4 calls) fftw : 143.65s CPU 83.35s WALL ( 730596 calls) interpolate : 0.02s CPU 0.01s WALL ( 4 calls) davcio : 0.35s CPU 0.58s WALL ( 692 calls) Parallel routines fft_scatter : 55.96s CPU 34.33s WALL ( 730619 calls) PWSCF : 4m44.88s CPU 3m19.03s WALL This run was terminated on: 4:29:27 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=