Program PWSCF v.5.4.0 starts on 12Feb2017 at 4: 1: 2 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: ./Li2ZnGe.save/ file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 52 52 14 1506 1506 220 Max 53 53 15 1511 1511 225 Sum 1891 1891 517 54313 54313 7991 bravais-lattice index = 14 lattice parameter (alat) = 8.1692 a.u. unit-cell volume = 385.5028 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 22.00 number of Kohn-Sham states= 30 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.169225 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 Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Li 3.00 6.94100 Li( 1.00) Zn 12.00 65.40900 Zn( 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 0.0288461), wk = 0.0028902 k( 5) = ( 0.0384615 -0.0000000 0.0384615), wk = 0.0028902 k( 6) = ( 0.0480769 -0.0000000 0.0480769), wk = 0.0028902 k( 7) = ( 0.0576923 -0.0000000 0.0576923), wk = 0.0028902 k( 8) = ( 0.0673077 0.0000000 0.0673077), wk = 0.0028902 k( 9) = ( 0.0769231 -0.0000000 0.0769231), wk = 0.0028902 k( 10) = ( 0.0865385 -0.0000000 0.0865385), wk = 0.0028902 k( 11) = ( 0.0961538 -0.0000000 0.0961538), wk = 0.0028902 k( 12) = ( 0.1057692 -0.0000000 0.1057692), wk = 0.0028902 k( 13) = ( 0.1153846 -0.0000000 0.1153846), wk = 0.0028902 k( 14) = ( 0.1250000 0.0000000 0.1250000), wk = 0.0028902 k( 15) = ( 0.1346154 0.0000000 0.1346154), wk = 0.0028902 k( 16) = ( 0.1442308 -0.0000000 0.1442308), wk = 0.0028902 k( 17) = ( 0.1538461 -0.0000000 0.1538461), wk = 0.0028902 k( 18) = ( 0.1634615 -0.0000000 0.1634615), wk = 0.0028902 k( 19) = ( 0.1730769 -0.0000000 0.1730769), wk = 0.0028902 k( 20) = ( 0.1826923 0.0000000 0.1826923), wk = 0.0028902 k( 21) = ( 0.1923077 -0.0000000 0.1923077), wk = 0.0028902 k( 22) = ( 0.2019231 -0.0000000 0.2019231), wk = 0.0028902 k( 23) = ( 0.2115385 -0.0000000 0.2115385), wk = 0.0028902 k( 24) = ( 0.2211539 -0.0000000 0.2211539), wk = 0.0028902 k( 25) = ( 0.2307692 -0.0000000 0.2307692), wk = 0.0028902 k( 26) = ( 0.2403846 -0.0000000 0.2403846), wk = 0.0028902 k( 27) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0028902 k( 28) = ( 0.2596154 -0.0000000 0.2596154), wk = 0.0028902 k( 29) = ( 0.2692308 -0.0000000 0.2692308), wk = 0.0028902 k( 30) = ( 0.2788462 0.0000000 0.2788462), wk = 0.0028902 k( 31) = ( 0.2884615 -0.0000000 0.2884615), wk = 0.0028902 k( 32) = ( 0.2980769 0.0000000 0.2980769), wk = 0.0028902 k( 33) = ( 0.3076923 0.0000000 0.3076923), wk = 0.0028902 k( 34) = ( 0.3173077 -0.0000000 0.3173077), wk = 0.0028902 k( 35) = ( 0.3269231 -0.0000000 0.3269231), wk = 0.0028902 k( 36) = ( 0.3365385 0.0000000 0.3365385), wk = 0.0028902 k( 37) = ( 0.3461538 -0.0000000 0.3461538), wk = 0.0028902 k( 38) = ( 0.3557692 -0.0000000 0.3557692), wk = 0.0028902 k( 39) = ( 0.3653846 0.0000000 0.3653846), wk = 0.0028902 k( 40) = ( 0.3750000 -0.0000000 0.3750000), wk = 0.0028902 k( 41) = ( 0.3846154 -0.0000000 0.3846154), wk = 0.0028902 k( 42) = ( 0.3942308 -0.0000000 0.3942308), wk = 0.0028902 k( 43) = ( 0.4038462 -0.0000000 0.4038461), wk = 0.0028902 k( 44) = ( 0.4134615 -0.0000000 0.4134615), wk = 0.0028902 k( 45) = ( 0.4230769 -0.0000000 0.4230769), wk = 0.0028902 k( 46) = ( 0.4326923 -0.0000000 0.4326923), wk = 0.0028902 k( 47) = ( 0.4423077 0.0000000 0.4423077), wk = 0.0028902 k( 48) = ( 0.4519231 0.0000000 0.4519231), wk = 0.0028902 k( 49) = ( 0.4615385 -0.0000000 0.4615385), wk = 0.0028902 k( 50) = ( 0.4711538 -0.0000000 0.4711538), wk = 0.0028902 k( 51) = ( 0.4807692 -0.0000000 0.4807692), wk = 0.0028902 k( 52) = ( 0.4903846 -0.0000000 0.4903846), wk = 0.0028902 k( 53) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028902 k( 54) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028902 k( 55) = ( 0.5000000 0.0096154 0.5096154), wk = 0.0028902 k( 56) = ( 0.5000000 0.0192308 0.5192308), wk = 0.0028902 k( 57) = ( 0.5000000 0.0288461 0.5288462), wk = 0.0028902 k( 58) = ( 0.5000000 0.0384615 0.5384615), wk = 0.0028902 k( 59) = ( 0.5000000 0.0480769 0.5480769), wk = 0.0028902 k( 60) = ( 0.5000000 0.0576923 0.5576923), wk = 0.0028902 k( 61) = ( 0.5000000 0.0673077 0.5673077), wk = 0.0028902 k( 62) = ( 0.5000000 0.0769231 0.5769231), wk = 0.0028902 k( 63) = ( 0.5000000 0.0865385 0.5865385), wk = 0.0028902 k( 64) = ( 0.5000000 0.0961538 0.5961538), wk = 0.0028902 k( 65) = ( 0.5000000 0.1057692 0.6057692), wk = 0.0028902 k( 66) = ( 0.5000000 0.1153846 0.6153846), wk = 0.0028902 k( 67) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0028902 k( 68) = ( 0.5000000 0.1346154 0.6346154), wk = 0.0028902 k( 69) = ( 0.5000000 0.1442308 0.6442308), wk = 0.0028902 k( 70) = ( 0.5000000 0.1538461 0.6538461), 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 0.6954545), wk = 0.0028902 k( 106) = ( 0.3409091 0.3409091 0.6818182), wk = 0.0028902 k( 107) = ( 0.3340909 0.3340909 0.6681818), wk = 0.0028902 k( 108) = ( 0.3272727 0.3272727 0.6545454), wk = 0.0028902 k( 109) = ( 0.3204546 0.3204546 0.6409091), wk = 0.0028902 k( 110) = ( 0.3136364 0.3136364 0.6272727), wk = 0.0028902 k( 111) = ( 0.3068182 0.3068182 0.6136364), wk = 0.0028902 k( 112) = ( 0.3000000 0.3000000 0.6000000), wk = 0.0028902 k( 113) = ( 0.2931818 0.2931818 0.5863636), wk = 0.0028902 k( 114) = ( 0.2863636 0.2863636 0.5727273), wk = 0.0028902 k( 115) = ( 0.2795454 0.2795454 0.5590909), wk = 0.0028902 k( 116) = ( 0.2727273 0.2727273 0.5454545), wk = 0.0028902 k( 117) = ( 0.2659091 0.2659091 0.5318182), wk = 0.0028902 k( 118) = ( 0.2590909 0.2590909 0.5181818), wk = 0.0028902 k( 119) = ( 0.2522727 0.2522727 0.5045454), wk = 0.0028902 k( 120) = ( 0.2454545 0.2454545 0.4909091), wk = 0.0028902 k( 121) = ( 0.2386364 0.2386364 0.4772727), wk = 0.0028902 k( 122) = ( 0.2318182 0.2318182 0.4636364), wk = 0.0028902 k( 123) = ( 0.2250000 0.2250000 0.4500000), wk = 0.0028902 k( 124) = ( 0.2181818 0.2181818 0.4363636), wk = 0.0028902 k( 125) = ( 0.2113636 0.2113636 0.4227273), wk = 0.0028902 k( 126) = ( 0.2045454 0.2045454 0.4090909), wk = 0.0028902 k( 127) = ( 0.1977273 0.1977273 0.3954545), wk = 0.0028902 k( 128) = ( 0.1909091 0.1909091 0.3818182), wk = 0.0028902 k( 129) = ( 0.1840909 0.1840909 0.3681818), wk = 0.0028902 k( 130) = ( 0.1772727 0.1772727 0.3545454), wk = 0.0028902 k( 131) = ( 0.1704546 0.1704545 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 0.2045454), wk = 0.0028902 k( 142) = ( 0.0954545 0.0954545 0.1909091), wk = 0.0028902 k( 143) = ( 0.0886364 0.0886364 0.1772727), wk = 0.0028902 k( 144) = ( 0.0818182 0.0818182 0.1636364), wk = 0.0028902 k( 145) = ( 0.0750000 0.0750000 0.1500000), wk = 0.0028902 k( 146) = ( 0.0681818 0.0681818 0.1363636), wk = 0.0028902 k( 147) = ( 0.0613636 0.0613636 0.1227273), wk = 0.0028902 k( 148) = ( 0.0545455 0.0545454 0.1090909), wk = 0.0028902 k( 149) = ( 0.0477273 0.0477273 0.0954545), wk = 0.0028902 k( 150) = ( 0.0409091 0.0409091 0.0818182), wk = 0.0028902 k( 151) = ( 0.0340909 0.0340909 0.0681818), wk = 0.0028902 k( 152) = ( 0.0272727 0.0272727 0.0545454), wk = 0.0028902 k( 153) = ( 0.0204545 0.0204545 0.0409091), wk = 0.0028902 k( 154) = ( 0.0136364 0.0136364 0.0272727), wk = 0.0028902 k( 155) = ( 0.0068182 0.0068182 0.0136364), wk = 0.0028902 k( 156) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028902 k( 157) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028902 k( 158) = ( 0.0111111 0.0111111 0.0111111), wk = 0.0028902 k( 159) = ( 0.0222222 0.0222222 0.0222222), wk = 0.0028902 k( 160) = ( 0.0333333 0.0333333 0.0333333), wk = 0.0028902 k( 161) = ( 0.0444444 0.0444444 0.0444444), wk = 0.0028902 k( 162) = ( 0.0555556 0.0555556 0.0555556), wk = 0.0028902 k( 163) = ( 0.0666667 0.0666667 0.0666667), wk = 0.0028902 k( 164) = ( 0.0777778 0.0777778 0.0777778), wk = 0.0028902 k( 165) = ( 0.0888889 0.0888889 0.0888889), wk = 0.0028902 k( 166) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0028902 k( 167) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0028902 k( 168) = ( 0.1222222 0.1222222 0.1222222), wk = 0.0028902 k( 169) = ( 0.1333333 0.1333333 0.1333333), wk = 0.0028902 k( 170) = ( 0.1444444 0.1444444 0.1444444), wk = 0.0028902 k( 171) = ( 0.1555556 0.1555556 0.1555556), wk = 0.0028902 k( 172) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0028902 k( 173) = ( 0.1777778 0.1777778 0.1777778), wk = 0.0028902 k( 174) = ( 0.1888889 0.1888889 0.1888889), wk = 0.0028902 k( 175) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0028902 k( 176) = ( 0.2111111 0.2111111 0.2111111), wk = 0.0028902 k( 177) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0028902 k( 178) = ( 0.2333333 0.2333333 0.2333333), wk = 0.0028902 k( 179) = ( 0.2444444 0.2444444 0.2444444), wk = 0.0028902 k( 180) = ( 0.2555556 0.2555556 0.2555556), wk = 0.0028902 k( 181) = ( 0.2666667 0.2666667 0.2666667), wk = 0.0028902 k( 182) = ( 0.2777778 0.2777778 0.2777778), wk = 0.0028902 k( 183) = ( 0.2888889 0.2888889 0.2888889), wk = 0.0028902 k( 184) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0028902 k( 185) = ( 0.3111111 0.3111111 0.3111111), wk = 0.0028902 k( 186) = ( 0.3222222 0.3222222 0.3222222), wk = 0.0028902 k( 187) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0028902 k( 188) = ( 0.3444444 0.3444444 0.3444444), wk = 0.0028902 k( 189) = ( 0.3555556 0.3555556 0.3555556), wk = 0.0028902 k( 190) = ( 0.3666667 0.3666667 0.3666667), wk = 0.0028902 k( 191) = ( 0.3777778 0.3777778 0.3777778), wk = 0.0028902 k( 192) = ( 0.3888889 0.3888889 0.3888889), wk = 0.0028902 k( 193) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0028902 k( 194) = ( 0.4111111 0.4111111 0.4111111), wk = 0.0028902 k( 195) = ( 0.4222222 0.4222222 0.4222222), wk = 0.0028902 k( 196) = ( 0.4333333 0.4333333 0.4333333), wk = 0.0028902 k( 197) = ( 0.4444444 0.4444444 0.4444444), wk = 0.0028902 k( 198) = ( 0.4555556 0.4555556 0.4555556), wk = 0.0028902 k( 199) = ( 0.4666667 0.4666667 0.4666667), wk = 0.0028902 k( 200) = ( 0.4777778 0.4777778 0.4777778), wk = 0.0028902 k( 201) = ( 0.4888889 0.4888889 0.4888889), wk = 0.0028902 k( 202) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028902 k( 203) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028902 k( 204) = ( 0.5039062 0.4921875 0.5039062), wk = 0.0028902 k( 205) = ( 0.5078125 0.4843750 0.5078125), wk = 0.0028902 k( 206) = ( 0.5117188 0.4765625 0.5117188), wk = 0.0028902 k( 207) = ( 0.5156250 0.4687500 0.5156250), wk = 0.0028902 k( 208) = ( 0.5195312 0.4609375 0.5195312), wk = 0.0028902 k( 209) = ( 0.5234375 0.4531250 0.5234375), wk = 0.0028902 k( 210) = ( 0.5273438 0.4453125 0.5273438), wk = 0.0028902 k( 211) = ( 0.5312500 0.4375000 0.5312500), wk = 0.0028902 k( 212) = ( 0.5351562 0.4296875 0.5351562), wk = 0.0028902 k( 213) = ( 0.5390625 0.4218750 0.5390625), wk = 0.0028902 k( 214) = ( 0.5429688 0.4140625 0.5429688), wk = 0.0028902 k( 215) = ( 0.5468750 0.4062500 0.5468750), wk = 0.0028902 k( 216) = ( 0.5507812 0.3984375 0.5507812), wk = 0.0028902 k( 217) = ( 0.5546875 0.3906250 0.5546875), wk = 0.0028902 k( 218) = ( 0.5585938 0.3828125 0.5585937), wk = 0.0028902 k( 219) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0028902 k( 220) = ( 0.5664062 0.3671875 0.5664062), wk = 0.0028902 k( 221) = ( 0.5703125 0.3593750 0.5703125), wk = 0.0028902 k( 222) = ( 0.5742188 0.3515625 0.5742188), wk = 0.0028902 k( 223) = ( 0.5781250 0.3437500 0.5781250), wk = 0.0028902 k( 224) = ( 0.5820312 0.3359375 0.5820312), wk = 0.0028902 k( 225) = ( 0.5859375 0.3281250 0.5859375), wk = 0.0028902 k( 226) = ( 0.5898438 0.3203125 0.5898438), wk = 0.0028902 k( 227) = ( 0.5937500 0.3125000 0.5937500), wk = 0.0028902 k( 228) = ( 0.5976562 0.3046875 0.5976562), wk = 0.0028902 k( 229) = ( 0.6015625 0.2968750 0.6015625), wk = 0.0028902 k( 230) = ( 0.6054688 0.2890625 0.6054687), 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 0.6210937), wk = 0.0028902 k( 235) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028902 k( 236) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028902 k( 237) = ( 0.6184211 0.2500000 0.6315789), wk = 0.0028902 k( 238) = ( 0.6118421 0.2500000 0.6381579), wk = 0.0028902 k( 239) = ( 0.6052632 0.2500000 0.6447368), wk = 0.0028902 k( 240) = ( 0.5986842 0.2500000 0.6513158), wk = 0.0028902 k( 241) = ( 0.5921053 0.2500000 0.6578947), wk = 0.0028902 k( 242) = ( 0.5855263 0.2500000 0.6644737), wk = 0.0028902 k( 243) = ( 0.5789474 0.2500000 0.6710526), wk = 0.0028902 k( 244) = ( 0.5723684 0.2500000 0.6776316), wk = 0.0028902 k( 245) = ( 0.5657895 0.2500000 0.6842105), wk = 0.0028902 k( 246) = ( 0.5592105 0.2500000 0.6907895), wk = 0.0028902 k( 247) = ( 0.5526316 0.2500000 0.6973684), wk = 0.0028902 k( 248) = ( 0.5460526 0.2500000 0.7039474), wk = 0.0028902 k( 249) = ( 0.5394737 0.2500000 0.7105263), wk = 0.0028902 k( 250) = ( 0.5328947 0.2500000 0.7171053), wk = 0.0028902 k( 251) = ( 0.5263158 0.2500000 0.7236842), wk = 0.0028902 k( 252) = ( 0.5197368 0.2500000 0.7302632), wk = 0.0028902 k( 253) = ( 0.5131579 0.2500000 0.7368421), wk = 0.0028902 k( 254) = ( 0.5065789 0.2500000 0.7434211), wk = 0.0028902 k( 255) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028902 k( 256) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028902 k( 257) = ( 0.5000000 0.2567568 0.7432432), wk = 0.0028902 k( 258) = ( 0.5000000 0.2635135 0.7364865), wk = 0.0028902 k( 259) = ( 0.5000000 0.2702703 0.7297297), wk = 0.0028902 k( 260) = ( 0.5000000 0.2770270 0.7229730), wk = 0.0028902 k( 261) = ( 0.5000000 0.2837838 0.7162162), wk = 0.0028902 k( 262) = ( 0.5000000 0.2905405 0.7094595), wk = 0.0028902 k( 263) = ( 0.5000000 0.2972973 0.7027027), wk = 0.0028902 k( 264) = ( 0.5000000 0.3040540 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 0.6013513), wk = 0.0028902 k( 279) = ( 0.5000000 0.4054054 0.5945946), wk = 0.0028902 k( 280) = ( 0.5000000 0.4121622 0.5878378), wk = 0.0028902 k( 281) = ( 0.5000000 0.4189189 0.5810811), wk = 0.0028902 k( 282) = ( 0.5000000 0.4256757 0.5743243), wk = 0.0028902 k( 283) = ( 0.5000000 0.4324324 0.5675676), wk = 0.0028902 k( 284) = ( 0.5000000 0.4391892 0.5608108), wk = 0.0028902 k( 285) = ( 0.5000000 0.4459459 0.5540540), wk = 0.0028902 k( 286) = ( 0.5000000 0.4527027 0.5472973), wk = 0.0028902 k( 287) = ( 0.5000000 0.4594595 0.5405405), wk = 0.0028902 k( 288) = ( 0.5000000 0.4662162 0.5337838), wk = 0.0028902 k( 289) = ( 0.5000000 0.4729730 0.5270270), wk = 0.0028902 k( 290) = ( 0.5000000 0.4797297 0.5202703), wk = 0.0028902 k( 291) = ( 0.5000000 0.4864865 0.5135135), wk = 0.0028902 k( 292) = ( 0.5000000 0.4932432 0.5067568), wk = 0.0028902 k( 293) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028902 k( 294) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028902 k( 295) = ( 0.4960938 0.4960937 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: 54313 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 386, 30) NL pseudopotentials 0.22 Mb ( 193, 76) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1511) G-vector shells 0.00 Mb ( 380) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.71 Mb ( 386, 120) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.07 Mb ( 76, 2, 30) The potential is recalculated from file : ./Li2ZnGe.save/charge-density.dat Starting wfc are 46 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.3 secs Computing kpt #: 2 total cpu time spent up to now is 2.8 secs Computing kpt #: 3 total cpu time spent up to now is 3.2 secs Computing kpt #: 4 total cpu time spent up to now is 3.6 secs Computing kpt #: 5 total cpu time spent up to now is 4.0 secs Computing kpt #: 6 total cpu time spent up to now is 4.4 secs Computing kpt #: 7 total cpu time spent up to now is 4.8 secs Computing kpt #: 8 total cpu time spent up to now is 5.2 secs Computing kpt #: 9 total cpu time spent up to now is 5.5 secs Computing kpt #: 10 total cpu time spent up to now is 5.9 secs Computing kpt #: 11 total cpu time spent up to now is 6.3 secs Computing kpt #: 12 total cpu time spent up to now is 6.7 secs Computing kpt #: 13 total cpu time spent up to now is 7.2 secs Computing kpt #: 14 total cpu time spent up to now is 7.6 secs Computing kpt #: 15 total cpu time spent up to now is 8.0 secs Computing kpt #: 16 total cpu time spent up to now is 8.4 secs Computing kpt #: 17 total cpu time spent up to now is 8.9 secs Computing kpt #: 18 total cpu time spent up to now is 9.3 secs Computing kpt #: 19 total cpu time spent up to now is 9.8 secs Computing kpt #: 20 total cpu time spent up to now is 10.2 secs Computing kpt #: 21 total cpu time spent up to now is 10.7 secs Computing kpt #: 22 total cpu time spent up to now is 11.1 secs Computing kpt #: 23 total cpu time spent up to now is 11.5 secs Computing kpt #: 24 total cpu time spent up to now is 11.9 secs Computing kpt #: 25 total cpu time spent up to now is 12.3 secs Computing kpt #: 26 total cpu time spent up to now is 12.6 secs Computing kpt #: 27 total cpu time spent up to now is 13.1 secs Computing kpt #: 28 total cpu time spent up to now is 13.4 secs Computing kpt #: 29 total cpu time spent up to now is 13.9 secs Computing kpt #: 30 total cpu time spent up to now is 14.3 secs Computing kpt #: 31 total cpu time spent up to now is 14.8 secs Computing kpt #: 32 total cpu time spent up to now is 15.3 secs Computing kpt #: 33 total cpu time spent up to now is 15.6 secs Computing kpt #: 34 total cpu time spent up to now is 16.0 secs Computing kpt #: 35 total cpu time spent up to now is 16.4 secs Computing kpt #: 36 total cpu time spent up to now is 16.9 secs Computing kpt #: 37 total cpu time spent up to now is 17.3 secs Computing kpt #: 38 total cpu time spent up to now is 17.6 secs Computing kpt #: 39 total cpu time spent up to now is 18.0 secs Computing kpt #: 40 total cpu time spent up to now is 18.4 secs Computing kpt #: 41 total cpu time spent up to now is 18.8 secs Computing kpt #: 42 total cpu time spent up to now is 19.2 secs Computing kpt #: 43 total cpu time spent up to now is 19.6 secs Computing kpt #: 44 total cpu time spent up to now is 20.0 secs Computing kpt #: 45 total cpu time spent up to now is 20.3 secs Computing kpt #: 46 total cpu time spent up to now is 20.7 secs Computing kpt #: 47 total cpu time spent up to now is 21.2 secs Computing kpt #: 48 total cpu time spent up to now is 21.6 secs Computing kpt #: 49 total cpu time spent up to now is 22.0 secs Computing kpt #: 50 total cpu time spent up to now is 22.4 secs Computing kpt #: 51 total cpu time spent up to now is 22.7 secs Computing kpt #: 52 total cpu time spent up to now is 23.2 secs Computing kpt #: 53 total cpu time spent up to now is 23.6 secs Computing kpt #: 54 total cpu time spent up to now is 24.0 secs Computing kpt #: 55 total cpu time spent up to now is 24.4 secs Computing kpt #: 56 total cpu time spent up to now is 24.8 secs Computing kpt #: 57 total cpu time spent up to now is 25.2 secs Computing kpt #: 58 total cpu time spent up to now is 25.6 secs Computing kpt #: 59 total cpu time spent up to now is 26.0 secs Computing kpt #: 60 total cpu time spent up to now is 26.4 secs Computing kpt #: 61 total cpu time spent up to now is 26.8 secs Computing kpt #: 62 total cpu time spent up to now is 27.2 secs Computing kpt #: 63 total cpu time spent up to now is 27.6 secs Computing kpt #: 64 total cpu time spent up to now is 28.1 secs Computing kpt #: 65 total cpu time spent up to now is 28.5 secs Computing kpt #: 66 total cpu time spent up to now is 28.9 secs Computing kpt #: 67 total cpu time spent up to now is 29.3 secs Computing kpt #: 68 total cpu time spent up to now is 29.7 secs Computing kpt #: 69 total cpu time spent up to now is 30.1 secs Computing kpt #: 70 total cpu time spent up to now is 30.5 secs Computing kpt #: 71 total cpu time spent up to now is 31.0 secs Computing kpt #: 72 total cpu time spent up to now is 31.4 secs Computing kpt #: 73 total cpu time spent up to now is 31.7 secs Computing kpt #: 74 total cpu time spent up to now is 32.1 secs Computing kpt #: 75 total cpu time spent up to now is 32.5 secs Computing kpt #: 76 total cpu time spent up to now is 32.9 secs Computing kpt #: 77 total cpu time spent up to now is 33.3 secs Computing kpt #: 78 total cpu time spent up to now is 33.7 secs Computing kpt #: 79 total cpu time spent up to now is 34.0 secs Computing kpt #: 80 total cpu time spent up to now is 34.4 secs Computing kpt #: 81 total cpu time spent up to now is 34.8 secs Computing kpt #: 82 total cpu time spent up to now is 35.2 secs Computing kpt #: 83 total cpu time spent up to now is 35.6 secs Computing kpt #: 84 total cpu time spent up to now is 35.9 secs Computing kpt #: 85 total cpu time spent up to now is 36.3 secs Computing kpt #: 86 total cpu time spent up to now is 36.7 secs Computing kpt #: 87 total cpu time spent up to now is 37.0 secs Computing kpt #: 88 total cpu time spent up to now is 37.4 secs Computing kpt #: 89 total cpu time spent up to now is 37.8 secs Computing kpt #: 90 total cpu time spent up to now is 38.2 secs Computing kpt #: 91 total cpu time spent up to now is 38.6 secs Computing kpt #: 92 total cpu time spent up to now is 38.9 secs Computing kpt #: 93 total cpu time spent up to now is 39.4 secs Computing kpt #: 94 total cpu time spent up to now is 39.8 secs Computing kpt #: 95 total cpu time spent up to now is 40.2 secs Computing kpt #: 96 total cpu time spent up to now is 40.6 secs Computing kpt #: 97 total cpu time spent up to now is 41.0 secs Computing kpt #: 98 total cpu time spent up to now is 41.4 secs Computing kpt #: 99 total cpu time spent up to now is 41.8 secs Computing kpt #: 100 total cpu time spent up to now is 42.2 secs Computing kpt #: 101 total cpu time spent up to now is 42.6 secs Computing kpt #: 102 total cpu time spent up to now is 43.0 secs Computing kpt #: 103 total cpu time spent up to now is 43.4 secs Computing kpt #: 104 total cpu time spent up to now is 43.8 secs Computing kpt #: 105 total cpu time spent up to now is 44.2 secs Computing kpt #: 106 total cpu time spent up to now is 44.6 secs Computing kpt #: 107 total cpu time spent up to now is 45.0 secs Computing kpt #: 108 total cpu time spent up to now is 45.4 secs Computing kpt #: 109 total cpu time spent up to now is 45.8 secs Computing kpt #: 110 total cpu time spent up to now is 46.2 secs Computing kpt #: 111 total cpu time spent up to now is 46.7 secs Computing kpt #: 112 total cpu time spent up to now is 47.1 secs Computing kpt #: 113 total cpu time spent up to now is 47.5 secs Computing kpt #: 114 total cpu time spent up to now is 47.9 secs Computing kpt #: 115 total cpu time spent up to now is 48.4 secs Computing kpt #: 116 total cpu time spent up to now is 48.9 secs Computing kpt #: 117 total cpu time spent up to now is 49.3 secs Computing kpt #: 118 total cpu time spent up to now is 49.7 secs Computing kpt #: 119 total cpu time spent up to now is 50.1 secs Computing kpt #: 120 total cpu time spent up to now is 50.6 secs Computing kpt #: 121 total cpu time spent up to now is 51.0 secs Computing kpt #: 122 total cpu time spent up to now is 51.4 secs Computing kpt #: 123 total cpu time spent up to now is 51.8 secs Computing kpt #: 124 total cpu time spent up to now is 52.1 secs Computing kpt #: 125 total cpu time spent up to now is 52.6 secs Computing kpt #: 126 total cpu time spent up to now is 53.0 secs Computing kpt #: 127 total cpu time spent up to now is 53.4 secs Computing kpt #: 128 total cpu time spent up to now is 53.9 secs Computing kpt #: 129 total cpu time spent up to now is 54.3 secs Computing kpt #: 130 total cpu time spent up to now is 54.7 secs Computing kpt #: 131 total cpu time spent up to now is 55.1 secs Computing kpt #: 132 total cpu time spent up to now is 55.5 secs Computing kpt #: 133 total cpu time spent up to now is 55.9 secs Computing kpt #: 134 total cpu time spent up to now is 56.3 secs Computing kpt #: 135 total cpu time spent up to now is 56.7 secs Computing kpt #: 136 total cpu time spent up to now is 57.2 secs Computing kpt #: 137 total cpu time spent up to now is 57.6 secs Computing kpt #: 138 total cpu time spent up to now is 58.0 secs Computing kpt #: 139 total cpu time spent up to now is 58.5 secs Computing kpt #: 140 total cpu time spent up to now is 58.9 secs Computing kpt #: 141 total cpu time spent up to now is 59.3 secs Computing kpt #: 142 total cpu time spent up to now is 59.7 secs Computing kpt #: 143 total cpu time spent up to now is 60.2 secs Computing kpt #: 144 total cpu time spent up to now is 60.6 secs Computing kpt #: 145 total cpu time spent up to now is 60.9 secs Computing kpt #: 146 total cpu time spent up to now is 61.3 secs Computing kpt #: 147 total cpu time spent up to now is 61.7 secs Computing kpt #: 148 total cpu time spent up to now is 62.1 secs Computing kpt #: 149 total cpu time spent up to now is 62.5 secs Computing kpt #: 150 total cpu time spent up to now is 62.9 secs Computing kpt #: 151 total cpu time spent up to now is 63.2 secs Computing kpt #: 152 total cpu time spent up to now is 63.6 secs Computing kpt #: 153 total cpu time spent up to now is 64.0 secs Computing kpt #: 154 total cpu time spent up to now is 64.4 secs Computing kpt #: 155 total cpu time spent up to now is 64.8 secs Computing kpt #: 156 total cpu time spent up to now is 65.1 secs Computing kpt #: 157 total cpu time spent up to now is 65.6 secs Computing kpt #: 158 total cpu time spent up to now is 66.0 secs Computing kpt #: 159 total cpu time spent up to now is 66.3 secs Computing kpt #: 160 total cpu time spent up to now is 66.7 secs Computing kpt #: 161 total cpu time spent up to now is 67.2 secs Computing kpt #: 162 total cpu time spent up to now is 67.5 secs Computing kpt #: 163 total cpu time spent up to now is 68.0 secs Computing kpt #: 164 total cpu time spent up to now is 68.3 secs Computing kpt #: 165 total cpu time spent up to now is 68.7 secs Computing kpt #: 166 total cpu time spent up to now is 69.1 secs Computing kpt #: 167 total cpu time spent up to now is 69.5 secs Computing kpt #: 168 total cpu time spent up to now is 69.8 secs Computing kpt #: 169 total cpu time spent up to now is 70.2 secs Computing kpt #: 170 total cpu time spent up to now is 70.7 secs Computing kpt #: 171 total cpu time spent up to now is 71.1 secs Computing kpt #: 172 total cpu time spent up to now is 71.4 secs Computing kpt #: 173 total cpu time spent up to now is 71.9 secs Computing kpt #: 174 total cpu time spent up to now is 72.4 secs Computing kpt #: 175 total cpu time spent up to now is 72.9 secs Computing kpt #: 176 total cpu time spent up to now is 73.3 secs Computing kpt #: 177 total cpu time spent up to now is 73.7 secs Computing kpt #: 178 total cpu time spent up to now is 74.2 secs Computing kpt #: 179 total cpu time spent up to now is 74.6 secs Computing kpt #: 180 total cpu time spent up to now is 75.1 secs Computing kpt #: 181 total cpu time spent up to now is 75.5 secs Computing kpt #: 182 total cpu time spent up to now is 75.9 secs Computing kpt #: 183 total cpu time spent up to now is 76.3 secs Computing kpt #: 184 total cpu time spent up to now is 76.8 secs Computing kpt #: 185 total cpu time spent up to now is 77.3 secs Computing kpt #: 186 total cpu time spent up to now is 77.7 secs Computing kpt #: 187 total cpu time spent up to now is 78.0 secs Computing kpt #: 188 total cpu time spent up to now is 78.4 secs Computing kpt #: 189 total cpu time spent up to now is 78.8 secs Computing kpt #: 190 total cpu time spent up to now is 79.2 secs Computing kpt #: 191 total cpu time spent up to now is 79.6 secs Computing kpt #: 192 total cpu time spent up to now is 80.0 secs Computing kpt #: 193 total cpu time spent up to now is 80.4 secs Computing kpt #: 194 total cpu time spent up to now is 80.8 secs Computing kpt #: 195 total cpu time spent up to now is 81.2 secs Computing kpt #: 196 total cpu time spent up to now is 81.6 secs Computing kpt #: 197 total cpu time spent up to now is 81.9 secs Computing kpt #: 198 total cpu time spent up to now is 82.4 secs Computing kpt #: 199 total cpu time spent up to now is 82.7 secs Computing kpt #: 200 total cpu time spent up to now is 83.1 secs Computing kpt #: 201 total cpu time spent up to now is 83.5 secs Computing kpt #: 202 total cpu time spent up to now is 83.9 secs Computing kpt #: 203 total cpu time spent up to now is 84.2 secs Computing kpt #: 204 total cpu time spent up to now is 84.6 secs Computing kpt #: 205 total cpu time spent up to now is 85.0 secs Computing kpt #: 206 total cpu time spent up to now is 85.4 secs Computing kpt #: 207 total cpu time spent up to now is 85.7 secs Computing kpt #: 208 total cpu time spent up to now is 86.2 secs Computing kpt #: 209 total cpu time spent up to now is 86.6 secs Computing kpt #: 210 total cpu time spent up to now is 87.0 secs Computing kpt #: 211 total cpu time spent up to now is 87.4 secs Computing kpt #: 212 total cpu time spent up to now is 87.8 secs Computing kpt #: 213 total cpu time spent up to now is 88.2 secs Computing kpt #: 214 total cpu time spent up to now is 88.6 secs Computing kpt #: 215 total cpu time spent up to now is 89.1 secs Computing kpt #: 216 total cpu time spent up to now is 89.5 secs Computing kpt #: 217 total cpu time spent up to now is 89.9 secs Computing kpt #: 218 total cpu time spent up to now is 90.3 secs Computing kpt #: 219 total cpu time spent up to now is 90.7 secs Computing kpt #: 220 total cpu time spent up to now is 91.1 secs Computing kpt #: 221 total cpu time spent up to now is 91.5 secs Computing kpt #: 222 total cpu time spent up to now is 91.9 secs Computing kpt #: 223 total cpu time spent up to now is 92.3 secs Computing kpt #: 224 total cpu time spent up to now is 92.7 secs Computing kpt #: 225 total cpu time spent up to now is 93.1 secs Computing kpt #: 226 total cpu time spent up to now is 93.4 secs Computing kpt #: 227 total cpu time spent up to now is 93.8 secs Computing kpt #: 228 total cpu time spent up to now is 94.2 secs Computing kpt #: 229 total cpu time spent up to now is 94.6 secs Computing kpt #: 230 total cpu time spent up to now is 95.0 secs Computing kpt #: 231 total cpu time spent up to now is 95.4 secs Computing kpt #: 232 total cpu time spent up to now is 95.8 secs Computing kpt #: 233 total cpu time spent up to now is 96.2 secs Computing kpt #: 234 total cpu time spent up to now is 96.6 secs Computing kpt #: 235 total cpu time spent up to now is 97.1 secs Computing kpt #: 236 total cpu time spent up to now is 97.5 secs Computing kpt #: 237 total cpu time spent up to now is 97.9 secs Computing kpt #: 238 total cpu time spent up to now is 98.3 secs Computing kpt #: 239 total cpu time spent up to now is 98.7 secs Computing kpt #: 240 total cpu time spent up to now is 99.1 secs Computing kpt #: 241 total cpu time spent up to now is 99.5 secs Computing kpt #: 242 total cpu time spent up to now is 99.9 secs Computing kpt #: 243 total cpu time spent up to now is 100.3 secs Computing kpt #: 244 total cpu time spent up to now is 100.7 secs Computing kpt #: 245 total cpu time spent up to now is 101.1 secs Computing kpt #: 246 total cpu time spent up to now is 101.4 secs Computing kpt #: 247 total cpu time spent up to now is 101.8 secs Computing kpt #: 248 total cpu time spent up to now is 102.2 secs Computing kpt #: 249 total cpu time spent up to now is 102.5 secs Computing kpt #: 250 total cpu time spent up to now is 103.0 secs Computing kpt #: 251 total cpu time spent up to now is 103.4 secs Computing kpt #: 252 total cpu time spent up to now is 103.8 secs Computing kpt #: 253 total cpu time spent up to now is 104.2 secs Computing kpt #: 254 total cpu time spent up to now is 104.7 secs Computing kpt #: 255 total cpu time spent up to now is 105.2 secs Computing kpt #: 256 total cpu time spent up to now is 105.7 secs Computing kpt #: 257 total cpu time spent up to now is 106.2 secs Computing kpt #: 258 total cpu time spent up to now is 106.6 secs Computing kpt #: 259 total cpu time spent up to now is 107.0 secs Computing kpt #: 260 total cpu time spent up to now is 107.4 secs Computing kpt #: 261 total cpu time spent up to now is 107.8 secs Computing kpt #: 262 total cpu time spent up to now is 108.2 secs Computing kpt #: 263 total cpu time spent up to now is 108.6 secs Computing kpt #: 264 total cpu time spent up to now is 109.0 secs Computing kpt #: 265 total cpu time spent up to now is 109.3 secs Computing kpt #: 266 total cpu time spent up to now is 109.7 secs Computing kpt #: 267 total cpu time spent up to now is 110.1 secs Computing kpt #: 268 total cpu time spent up to now is 110.5 secs Computing kpt #: 269 total cpu time spent up to now is 110.9 secs Computing kpt #: 270 total cpu time spent up to now is 111.3 secs Computing kpt #: 271 total cpu time spent up to now is 111.7 secs Computing kpt #: 272 total cpu time spent up to now is 112.1 secs Computing kpt #: 273 total cpu time spent up to now is 112.5 secs Computing kpt #: 274 total cpu time spent up to now is 112.9 secs Computing kpt #: 275 total cpu time spent up to now is 113.3 secs Computing kpt #: 276 total cpu time spent up to now is 113.6 secs Computing kpt #: 277 total cpu time spent up to now is 114.0 secs Computing kpt #: 278 total cpu time spent up to now is 114.4 secs Computing kpt #: 279 total cpu time spent up to now is 114.8 secs Computing kpt #: 280 total cpu time spent up to now is 115.3 secs Computing kpt #: 281 total cpu time spent up to now is 115.7 secs Computing kpt #: 282 total cpu time spent up to now is 116.1 secs Computing kpt #: 283 total cpu time spent up to now is 116.5 secs Computing kpt #: 284 total cpu time spent up to now is 116.9 secs Computing kpt #: 285 total cpu time spent up to now is 117.2 secs Computing kpt #: 286 total cpu time spent up to now is 117.7 secs Computing kpt #: 287 total cpu time spent up to now is 118.1 secs Computing kpt #: 288 total cpu time spent up to now is 118.5 secs Computing kpt #: 289 total cpu time spent up to now is 118.8 secs Computing kpt #: 290 total cpu time spent up to now is 119.2 secs Computing kpt #: 291 total cpu time spent up to now is 119.6 secs Computing kpt #: 292 total cpu time spent up to now is 119.9 secs Computing kpt #: 293 total cpu time spent up to now is 120.3 secs Computing kpt #: 294 total cpu time spent up to now is 120.7 secs Computing kpt #: 295 total cpu time spent up to now is 121.1 secs Computing kpt #: 296 total cpu time spent up to now is 121.4 secs Computing kpt #: 297 total cpu time spent up to now is 121.8 secs Computing kpt #: 298 total cpu time spent up to now is 122.2 secs Computing kpt #: 299 total cpu time spent up to now is 122.5 secs Computing kpt #: 300 total cpu time spent up to now is 123.0 secs Computing kpt #: 301 total cpu time spent up to now is 123.4 secs Computing kpt #: 302 total cpu time spent up to now is 123.8 secs Computing kpt #: 303 total cpu time spent up to now is 124.2 secs Computing kpt #: 304 total cpu time spent up to now is 124.6 secs Computing kpt #: 305 total cpu time spent up to now is 125.0 secs Computing kpt #: 306 total cpu time spent up to now is 125.4 secs Computing kpt #: 307 total cpu time spent up to now is 125.8 secs Computing kpt #: 308 total cpu time spent up to now is 126.3 secs Computing kpt #: 309 total cpu time spent up to now is 126.7 secs Computing kpt #: 310 total cpu time spent up to now is 127.1 secs Computing kpt #: 311 total cpu time spent up to now is 127.5 secs Computing kpt #: 312 total cpu time spent up to now is 127.9 secs Computing kpt #: 313 total cpu time spent up to now is 128.3 secs Computing kpt #: 314 total cpu time spent up to now is 128.7 secs Computing kpt #: 315 total cpu time spent up to now is 129.1 secs Computing kpt #: 316 total cpu time spent up to now is 129.5 secs Computing kpt #: 317 total cpu time spent up to now is 129.8 secs Computing kpt #: 318 total cpu time spent up to now is 130.2 secs Computing kpt #: 319 total cpu time spent up to now is 130.6 secs Computing kpt #: 320 total cpu time spent up to now is 131.0 secs Computing kpt #: 321 total cpu time spent up to now is 131.5 secs Computing kpt #: 322 total cpu time spent up to now is 131.9 secs Computing kpt #: 323 total cpu time spent up to now is 132.2 secs Computing kpt #: 324 total cpu time spent up to now is 132.6 secs Computing kpt #: 325 total cpu time spent up to now is 133.0 secs Computing kpt #: 326 total cpu time spent up to now is 133.4 secs Computing kpt #: 327 total cpu time spent up to now is 133.8 secs Computing kpt #: 328 total cpu time spent up to now is 134.2 secs Computing kpt #: 329 total cpu time spent up to now is 134.6 secs Computing kpt #: 330 total cpu time spent up to now is 135.0 secs Computing kpt #: 331 total cpu time spent up to now is 135.4 secs Computing kpt #: 332 total cpu time spent up to now is 135.8 secs Computing kpt #: 333 total cpu time spent up to now is 136.2 secs Computing kpt #: 334 total cpu time spent up to now is 136.6 secs Computing kpt #: 335 total cpu time spent up to now is 136.9 secs Computing kpt #: 336 total cpu time spent up to now is 137.3 secs Computing kpt #: 337 total cpu time spent up to now is 137.7 secs Computing kpt #: 338 total cpu time spent up to now is 138.1 secs Computing kpt #: 339 total cpu time spent up to now is 138.5 secs Computing kpt #: 340 total cpu time spent up to now is 138.9 secs Computing kpt #: 341 total cpu time spent up to now is 139.3 secs Computing kpt #: 342 total cpu time spent up to now is 139.7 secs Computing kpt #: 343 total cpu time spent up to now is 140.0 secs Computing kpt #: 344 total cpu time spent up to now is 140.4 secs Computing kpt #: 345 total cpu time spent up to now is 140.8 secs Computing kpt #: 346 total cpu time spent up to now is 141.2 secs ethr = 4.55E-08, avg # of iterations = 15.4 total cpu time spent up to now is 141.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 6855 PWs) bands (ev): -39.8758 -39.8758 -39.6026 -39.6026 -3.4822 -3.4822 -0.8344 -0.8344 -0.8344 -0.8344 -0.5443 -0.5443 -0.4262 -0.4262 -0.4262 -0.4262 7.4288 7.4288 7.6251 7.6251 7.6251 7.6251 8.0436 8.0436 9.0831 9.0831 9.1776 9.1776 9.1776 9.1776 k = 0.0096-0.0056 0.0079 ( 6855 PWs) bands (ev): -39.8758 -39.8758 -39.6026 -39.6026 -3.4812 -3.4812 -0.8346 -0.8346 -0.8340 -0.8340 -0.5442 -0.5442 -0.4266 -0.4266 -0.4259 -0.4259 7.4118 7.4118 7.5947 7.5947 7.6119 7.6119 8.0776 8.0776 9.0929 9.0929 9.1834 9.1834 9.1904 9.1904 k = 0.0192-0.0111 0.0157 ( 6847 PWs) bands (ev): -39.8758 -39.8758 -39.6026 -39.6026 -3.4782 -3.4782 -0.8348 -0.8348 -0.8336 -0.8336 -0.5440 -0.5440 -0.4269 -0.4269 -0.4255 -0.4255 7.3606 7.3606 7.5257 7.5257 7.5738 7.5738 8.1583 8.1583 9.1158 9.1158 9.2058 9.2058 9.2276 9.2276 k = 0.0288-0.0167 0.0236 ( 6823 PWs) bands (ev): -39.8758 -39.8758 -39.6026 -39.6026 -3.4731 -3.4731 -0.8348 -0.8348 -0.8330 -0.8330 -0.5436 -0.5436 -0.4273 -0.4273 -0.4252 -0.4252 7.2782 7.2782 7.4449 7.4449 7.5146 7.5146 8.2576 8.2576 9.1384 9.1384 9.2556 9.2556 9.2867 9.2867 k = 0.0385-0.0222 0.0314 ( 6823 PWs) bands (ev): -39.8757 -39.8757 -39.6026 -39.6026 -3.4660 -3.4660 -0.8348 -0.8348 -0.8323 -0.8323 -0.5431 -0.5431 -0.4278 -0.4278 -0.4247 -0.4247 7.1731 7.1731 7.3601 7.3601 7.4389 7.4389 8.3610 8.3610 9.1581 9.1581 9.3322 9.3322 9.3639 9.3639 k = 0.0481-0.0278 0.0393 ( 6815 PWs) bands (ev): -39.8757 -39.8757 -39.6027 -39.6027 -3.4569 -3.4569 -0.8346 -0.8346 -0.8315 -0.8315 -0.5424 -0.5424 -0.4283 -0.4283 -0.4243 -0.4243 7.0548 7.0548 7.2705 7.2705 7.3511 7.3511 8.4604 8.4604 9.1816 9.1816 9.4272 9.4272 9.4558 9.4558 k = 0.0577-0.0333 0.0471 ( 6815 PWs) bands (ev): -39.8757 -39.8757 -39.6027 -39.6027 -3.4458 -3.4458 -0.8344 -0.8344 -0.8306 -0.8306 -0.5415 -0.5415 -0.4289 -0.4289 -0.4238 -0.4238 6.9291 6.9291 7.1757 7.1757 7.2548 7.2548 8.5493 8.5493 9.2151 9.2151 9.5344 9.5344 9.5591 9.5591 k = 0.0673-0.0389 0.0550 ( 6807 PWs) bands (ev): -39.8756 -39.8756 -39.6027 -39.6027 -3.4327 -3.4327 -0.8340 -0.8340 -0.8295 -0.8295 -0.5406 -0.5406 -0.4295 -0.4295 -0.4232 -0.4232 6.7991 6.7991 7.0765 7.0765 7.1527 7.1527 8.6224 8.6224 9.2636 9.2636 9.6497 9.6497 9.6714 9.6714 k = 0.0769-0.0444 0.0628 ( 6799 PWs) bands (ev): -39.8756 -39.8756 -39.6027 -39.6027 -3.4176 -3.4176 -0.8336 -0.8336 -0.8283 -0.8283 -0.5394 -0.5394 -0.4301 -0.4301 -0.4226 -0.4226 6.6662 6.6662 6.9739 6.9739 7.0467 7.0467 8.6761 8.6761 9.3301 9.3301 9.7702 9.7702 9.7908 9.7908 k = 0.0865-0.0500 0.0707 ( 6807 PWs) bands (ev): -39.8755 -39.8755 -39.6028 -39.6028 -3.4005 -3.4005 -0.8331 -0.8331 -0.8270 -0.8270 -0.5381 -0.5381 -0.4309 -0.4309 -0.4219 -0.4219 6.5313 6.5313 6.8690 6.8690 6.9385 6.9385 8.7103 8.7103 9.4136 9.4136 9.8940 9.8940 9.9156 9.9156 k = 0.0962-0.0555 0.0785 ( 6795 PWs) bands (ev): -39.8755 -39.8755 -39.6028 -39.6028 -3.3815 -3.3815 -0.8326 -0.8326 -0.8255 -0.8255 -0.5367 -0.5367 -0.4316 -0.4316 -0.4211 -0.4211 6.3949 6.3949 6.7627 6.7627 6.8290 6.8290 8.7280 8.7280 9.5097 9.5097 10.0198 10.0198 10.0442 10.0442 k = 0.1058-0.0611 0.0864 ( 6775 PWs) bands (ev): -39.8754 -39.8754 -39.6029 -39.6029 -3.3605 -3.3605 -0.8319 -0.8319 -0.8239 -0.8239 -0.5351 -0.5351 -0.4324 -0.4324 -0.4202 -0.4202 6.2571 6.2571 6.6557 6.6557 6.7192 6.7192 8.7331 8.7331 9.6121 9.6121 10.1469 10.1469 10.1750 10.1750 k = 0.1154-0.0666 0.0942 ( 6791 PWs) bands (ev): -39.8753 -39.8753 -39.6029 -39.6029 -3.3376 -3.3376 -0.8312 -0.8312 -0.8222 -0.8222 -0.5334 -0.5334 -0.4332 -0.4332 -0.4193 -0.4193 6.1183 6.1183 6.5486 6.5486 6.6094 6.6094 8.7290 8.7290 9.7124 9.7124 10.2745 10.2745 10.3070 10.3070 k = 0.1250-0.0722 0.1021 ( 6807 PWs) bands (ev): -39.8753 -39.8753 -39.6030 -39.6030 -3.3128 -3.3128 -0.8304 -0.8304 -0.8202 -0.8202 -0.5315 -0.5315 -0.4341 -0.4341 -0.4182 -0.4182 5.9784 5.9784 6.4419 6.4419 6.5004 6.5004 8.7182 8.7182 9.7990 9.7990 10.4017 10.4017 10.4391 10.4391 k = 0.1346-0.0777 0.1099 ( 6807 PWs) bands (ev): -39.8752 -39.8752 -39.6031 -39.6031 -3.2861 -3.2861 -0.8296 -0.8296 -0.8182 -0.8182 -0.5294 -0.5294 -0.4349 -0.4349 -0.4171 -0.4171 5.8377 5.8377 6.3361 6.3361 6.3923 6.3923 8.7025 8.7025 9.8542 9.8542 10.5261 10.5261 10.5707 10.5707 k = 0.1442-0.0833 0.1178 ( 6803 PWs) bands (ev): -39.8751 -39.8751 -39.6031 -39.6031 -3.2575 -3.2575 -0.8287 -0.8287 -0.8159 -0.8159 -0.5273 -0.5273 -0.4357 -0.4357 -0.4159 -0.4159 5.6962 5.6962 6.2313 6.2313 6.2856 6.2856 8.6831 8.6831 9.8599 9.8599 10.5995 10.5995 10.6633 10.6633 k = 0.1538-0.0888 0.1256 ( 6799 PWs) bands (ev): -39.8750 -39.8750 -39.6032 -39.6032 -3.2271 -3.2271 -0.8277 -0.8277 -0.8135 -0.8135 -0.5250 -0.5250 -0.4365 -0.4365 -0.4146 -0.4146 5.5538 5.5538 6.1278 6.1278 6.1804 6.1804 8.6607 8.6607 9.8146 9.8146 10.6604 10.6604 10.7856 10.7856 k = 0.1635-0.0944 0.1335 ( 6807 PWs) bands (ev): -39.8749 -39.8749 -39.6033 -39.6033 -3.1949 -3.1949 -0.8268 -0.8267 -0.8109 -0.8109 -0.5225 -0.5225 -0.4373 -0.4373 -0.4132 -0.4132 5.4108 5.4108 6.0259 6.0259 6.0770 6.0770 8.6359 8.6359 9.7352 9.7352 10.7598 10.7598 10.9097 10.9097 k = 0.1731-0.0999 0.1413 ( 6815 PWs) bands (ev): -39.8749 -39.8749 -39.6033 -39.6033 -3.1609 -3.1609 -0.8257 -0.8257 -0.8081 -0.8081 -0.5200 -0.5200 -0.4379 -0.4379 -0.4117 -0.4117 5.2672 5.2672 5.9258 5.9258 5.9755 5.9755 8.6092 8.6092 9.6385 9.6385 10.8828 10.8828 11.0335 11.0335 k = 0.1827-0.1055 0.1492 ( 6799 PWs) bands (ev): -39.8748 -39.8748 -39.6034 -39.6034 -3.1253 -3.1253 -0.8247 -0.8247 -0.8051 -0.8051 -0.5173 -0.5173 -0.4385 -0.4385 -0.4101 -0.4101 5.1230 5.1230 5.8276 5.8276 5.8760 5.8760 8.5808 8.5808 9.5346 9.5346 11.0184 11.0184 11.1578 11.1578 k = 0.1923-0.1110 0.1570 ( 6807 PWs) bands (ev): -39.8747 -39.8747 -39.6035 -39.6035 -3.0880 -3.0880 -0.8236 -0.8236 -0.8019 -0.8019 -0.5146 -0.5146 -0.4389 -0.4389 -0.4084 -0.4084 4.9784 4.9784 5.7313 5.7313 5.7786 5.7786 8.5509 8.5509 9.4291 9.4291 11.1597 11.1597 11.2841 11.2841 k = 0.2019-0.1166 0.1649 ( 6815 PWs) bands (ev): -39.8746 -39.8746 -39.6036 -39.6036 -3.0490 -3.0490 -0.8225 -0.8225 -0.7985 -0.7985 -0.5118 -0.5118 -0.4392 -0.4392 -0.4066 -0.4066 4.8334 4.8334 5.6372 5.6372 5.6835 5.6835 8.5195 8.5195 9.3248 9.3248 11.3004 11.3004 11.4160 11.4160 k = 0.2115-0.1221 0.1727 ( 6807 PWs) bands (ev): -39.8745 -39.8745 -39.6036 -39.6036 -3.0085 -3.0085 -0.8214 -0.8214 -0.7948 -0.7948 -0.5089 -0.5089 -0.4393 -0.4393 -0.4046 -0.4046 4.6882 4.6882 5.5454 5.5454 5.5907 5.5907 8.4868 8.4868 9.2236 9.2236 11.4350 11.4350 11.5571 11.5571 k = 0.2212-0.1277 0.1806 ( 6823 PWs) bands (ev): -39.8744 -39.8744 -39.6037 -39.6037 -2.9666 -2.9666 -0.8203 -0.8203 -0.7908 -0.7908 -0.5060 -0.5060 -0.4392 -0.4392 -0.4025 -0.4025 4.5430 4.5430 5.4558 5.4558 5.5004 5.5004 8.4526 8.4526 9.1266 9.1266 11.5614 11.5614 11.6773 11.6773 k = 0.2308-0.1332 0.1884 ( 6827 PWs) bands (ev): -39.8743 -39.8743 -39.6038 -39.6038 -2.9232 -2.9232 -0.8192 -0.8192 -0.7866 -0.7866 -0.5031 -0.5031 -0.4387 -0.4387 -0.4002 -0.4002 4.3977 4.3977 5.3687 5.3687 5.4125 5.4125 8.4170 8.4170 9.0345 9.0345 11.6815 11.6815 11.7917 11.7917 k = 0.2404-0.1388 0.1963 ( 6827 PWs) bands (ev): -39.8742 -39.8742 -39.6039 -39.6039 -2.8785 -2.8785 -0.8182 -0.8182 -0.7821 -0.7821 -0.5003 -0.5003 -0.4380 -0.4380 -0.3978 -0.3978 4.2526 4.2526 5.2840 5.2840 5.3272 5.3272 8.3797 8.3797 8.9478 8.9478 11.7979 11.7979 11.9051 11.9051 k = 0.2500-0.1443 0.2041 ( 6811 PWs) bands (ev): -39.8741 -39.8741 -39.6040 -39.6040 -2.8326 -2.8326 -0.8171 -0.8171 -0.7772 -0.7772 -0.4976 -0.4976 -0.4369 -0.4369 -0.3952 -0.3952 4.1079 4.1079 5.2019 5.2019 5.2445 5.2445 8.3407 8.3407 8.8671 8.8671 11.9121 11.9121 12.0180 12.0180 k = 0.2596-0.1499 0.2120 ( 6827 PWs) bands (ev): -39.8740 -39.8740 -39.6041 -39.6041 -2.7856 -2.7856 -0.8161 -0.8161 -0.7721 -0.7721 -0.4950 -0.4950 -0.4354 -0.4354 -0.3923 -0.3923 3.9636 3.9636 5.1224 5.1224 5.1644 5.1644 8.2999 8.2999 8.7927 8.7927 12.0253 12.0253 12.1305 12.1305 k = 0.2692-0.1554 0.2198 ( 6827 PWs) bands (ev): -39.8739 -39.8739 -39.6041 -39.6041 -2.7376 -2.7376 -0.8151 -0.8151 -0.7666 -0.7666 -0.4925 -0.4925 -0.4335 -0.4335 -0.3891 -0.3891 3.8201 3.8201 5.0455 5.0455 5.0871 5.0871 8.2573 8.2573 8.7247 8.7247 12.1379 12.1379 12.2430 12.2430 k = 0.2788-0.1610 0.2277 ( 6823 PWs) bands (ev): -39.8738 -39.8738 -39.6042 -39.6042 -2.6888 -2.6888 -0.8142 -0.8142 -0.7607 -0.7607 -0.4903 -0.4903 -0.4311 -0.4311 -0.3857 -0.3857 3.6774 3.6774 4.9713 4.9713 5.0126 5.0126 8.2129 8.2129 8.6630 8.6630 12.2506 12.2506 12.3558 12.3558 k = 0.2885-0.1665 0.2355 ( 6807 PWs) bands (ev): -39.8736 -39.8736 -39.6043 -39.6043 -2.6392 -2.6392 -0.8133 -0.8133 -0.7545 -0.7545 -0.4883 -0.4883 -0.4283 -0.4283 -0.3817 -0.3817 3.5357 3.5357 4.8999 4.8999 4.9408 4.9408 8.1671 8.1671 8.6075 8.6075 12.3635 12.3635 12.4690 12.4690 k = 0.2981-0.1721 0.2434 ( 6815 PWs) bands (ev): -39.8736 -39.8736 -39.6044 -39.6044 -2.5892 -2.5892 -0.8125 -0.8125 -0.7479 -0.7479 -0.4865 -0.4865 -0.4250 -0.4250 -0.3773 -0.3773 3.3953 3.3953 4.8313 4.8313 4.8719 4.8719 8.1203 8.1203 8.5577 8.5577 12.4771 12.4771 12.5828 12.5828 k = 0.3077-0.1776 0.2512 ( 6839 PWs) bands (ev): -39.8735 -39.8735 -39.6045 -39.6045 -2.5387 -2.5387 -0.8118 -0.8118 -0.7409 -0.7409 -0.4849 -0.4849 -0.4214 -0.4214 -0.3722 -0.3722 3.2564 3.2564 4.7655 4.7655 4.8059 4.8059 8.0730 8.0730 8.5132 8.5132 12.5914 12.5914 12.6975 12.6975 k = 0.3173-0.1832 0.2591 ( 6819 PWs) bands (ev): -39.8734 -39.8734 -39.6045 -39.6045 -2.4881 -2.4881 -0.8111 -0.8111 -0.7336 -0.7336 -0.4835 -0.4835 -0.4176 -0.4176 -0.3663 -0.3663 3.1191 3.1191 4.7026 4.7026 4.7428 4.7428 8.0257 8.0257 8.4734 8.4734 12.7067 12.7067 12.8132 12.8132 k = 0.3269-0.1887 0.2669 ( 6815 PWs) bands (ev): -39.8733 -39.8733 -39.6046 -39.6046 -2.4376 -2.4376 -0.8105 -0.8105 -0.7259 -0.7259 -0.4824 -0.4824 -0.4136 -0.4136 -0.3593 -0.3593 2.9837 2.9837 4.6427 4.6427 4.6827 4.6827 7.9791 7.9791 8.4377 8.4377 12.8230 12.8230 12.9299 12.9299 k = 0.3365-0.1943 0.2748 ( 6814 PWs) bands (ev): -39.8732 -39.8732 -39.6047 -39.6047 -2.3875 -2.3875 -0.8100 -0.8100 -0.7178 -0.7178 -0.4813 -0.4813 -0.4097 -0.4097 -0.3512 -0.3512 2.8505 2.8505 4.5857 4.5857 4.6257 4.6257 7.9336 7.9336 8.4055 8.4055 12.9404 12.9404 13.0479 13.0479 k = 0.3462-0.1999 0.2826 ( 6830 PWs) bands (ev): -39.8731 -39.8731 -39.6048 -39.6048 -2.3379 -2.3379 -0.8095 -0.8095 -0.7096 -0.7096 -0.4804 -0.4804 -0.4058 -0.4058 -0.3417 -0.3417 2.7198 2.7198 4.5318 4.5318 4.5716 4.5716 7.8897 7.8897 8.3765 8.3765 13.0591 13.0591 13.1670 13.1670 k = 0.3558-0.2054 0.2905 ( 6834 PWs) bands (ev): -39.8730 -39.8730 -39.6048 -39.6048 -2.2891 -2.2891 -0.8091 -0.8091 -0.7011 -0.7011 -0.4797 -0.4797 -0.4021 -0.4021 -0.3307 -0.3307 2.5917 2.5917 4.4809 4.4809 4.5207 4.5207 7.8476 7.8476 8.3502 8.3502 13.1789 13.1789 13.2874 13.2874 k = 0.3654-0.2110 0.2983 ( 6826 PWs) bands (ev): -39.8729 -39.8729 -39.6049 -39.6049 -2.2416 -2.2416 -0.8088 -0.8088 -0.6924 -0.6924 -0.4789 -0.4789 -0.3986 -0.3986 -0.3179 -0.3179 2.4667 2.4667 4.4331 4.4331 4.4728 4.4728 7.8077 7.8077 8.3264 8.3264 13.2999 13.2999 13.4090 13.4090 k = 0.3750-0.2165 0.3062 ( 6810 PWs) bands (ev): -39.8728 -39.8728 -39.6049 -39.6049 -2.1955 -2.1955 -0.8085 -0.8085 -0.6837 -0.6837 -0.4783 -0.4783 -0.3954 -0.3954 -0.3034 -0.3034 2.3451 2.3451 4.3884 4.3884 4.4281 4.4281 7.7702 7.7702 8.3048 8.3048 13.4219 13.4219 13.5318 13.5318 k = 0.3846-0.2221 0.3140 ( 6818 PWs) bands (ev): -39.8728 -39.8728 -39.6050 -39.6050 -2.1513 -2.1513 -0.8083 -0.8083 -0.6751 -0.6751 -0.4777 -0.4777 -0.3924 -0.3924 -0.2870 -0.2870 2.2274 2.2274 4.3469 4.3469 4.3866 4.3866 7.7352 7.7352 8.2852 8.2852 13.5450 13.5450 13.6556 13.6556 k = 0.3942-0.2276 0.3219 ( 6826 PWs) bands (ev): -39.8727 -39.8727 -39.6051 -39.6051 -2.1092 -2.1092 -0.8081 -0.8081 -0.6667 -0.6667 -0.4772 -0.4772 -0.3897 -0.3897 -0.2687 -0.2687 2.1139 2.1139 4.3086 4.3086 4.3483 4.3483 7.7028 7.7028 8.2675 8.2675 13.6687 13.6687 13.7802 13.7802 k = 0.4038-0.2332 0.3297 ( 6834 PWs) bands (ev): -39.8727 -39.8727 -39.6051 -39.6051 -2.0695 -2.0695 -0.8080 -0.8080 -0.6586 -0.6586 -0.4767 -0.4767 -0.3873 -0.3873 -0.2487 -0.2487 2.0052 2.0052 4.2735 4.2735 4.3132 4.3132 7.6731 7.6731 8.2516 8.2516 13.7929 13.7929 13.9054 13.9054 k = 0.4135-0.2387 0.3376 ( 6830 PWs) bands (ev): -39.8726 -39.8726 -39.6052 -39.6052 -2.0326 -2.0326 -0.8079 -0.8079 -0.6510 -0.6510 -0.4762 -0.4762 -0.3851 -0.3851 -0.2270 -0.2270 1.9020 1.9020 4.2417 4.2417 4.2814 4.2814 7.6461 7.6461 8.2374 8.2374 13.9170 13.9170 14.0306 14.0306 k = 0.4231-0.2443 0.3454 ( 6830 PWs) bands (ev): -39.8726 -39.8726 -39.6052 -39.6052 -1.9988 -1.9988 -0.8079 -0.8079 -0.6439 -0.6439 -0.4758 -0.4758 -0.3831 -0.3831 -0.2040 -0.2040 1.8050 1.8050 4.2131 4.2131 4.2529 4.2529 7.6220 7.6220 8.2248 8.2248 14.0405 14.0405 14.1554 14.1554 k = 0.4327-0.2498 0.3533 ( 6818 PWs) bands (ev): -39.8725 -39.8725 -39.6052 -39.6052 -1.9684 -1.9684 -0.8079 -0.8079 -0.6374 -0.6374 -0.4755 -0.4755 -0.3813 -0.3813 -0.1802 -0.1802 1.7150 1.7150 4.1879 4.1879 4.2276 4.2276 7.6006 7.6006 8.2137 8.2137 14.1623 14.1623 14.2787 14.2787 k = 0.4423-0.2554 0.3611 ( 6802 PWs) bands (ev): -39.8725 -39.8725 -39.6052 -39.6052 -1.9415 -1.9415 -0.8079 -0.8079 -0.6317 -0.6317 -0.4751 -0.4751 -0.3798 -0.3798 -0.1563 -0.1563 1.6331 1.6331 4.1659 4.1659 4.2057 4.2057 7.5821 7.5821 8.2043 8.2043 14.2812 14.2812 14.3994 14.3994 k = 0.4519-0.2609 0.3690 ( 6802 PWs) bands (ev): -39.8724 -39.8724 -39.6053 -39.6053 -1.9184 -1.9184 -0.8079 -0.8079 -0.6268 -0.6268 -0.4748 -0.4748 -0.3785 -0.3785 -0.1331 -0.1331 1.5603 1.5603 4.1473 4.1473 4.1871 4.1871 7.5664 7.5664 8.1963 8.1963 14.3951 14.3951 14.5153 14.5153 k = 0.4615-0.2665 0.3768 ( 6790 PWs) bands (ev): -39.8724 -39.8724 -39.6053 -39.6053 -1.8993 -1.8993 -0.8079 -0.8079 -0.6227 -0.6227 -0.4746 -0.4746 -0.3774 -0.3774 -0.1117 -0.1117 1.4981 1.4981 4.1321 4.1321 4.1719 4.1719 7.5536 7.5536 8.1898 8.1898 14.5010 14.5010 14.6235 14.6235 k = 0.4712-0.2720 0.3847 ( 6798 PWs) bands (ev): -39.8724 -39.8724 -39.6053 -39.6053 -1.8843 -1.8843 -0.8079 -0.8079 -0.6195 -0.6195 -0.4744 -0.4744 -0.3766 -0.3766 -0.0932 -0.0932 1.4477 1.4477 4.1202 4.1202 4.1601 4.1601 7.5436 7.5436 8.1847 8.1847 14.5946 14.5946 14.7196 14.7196 k = 0.4808-0.2776 0.3925 ( 6790 PWs) bands (ev): -39.8723 -39.8723 -39.6053 -39.6053 -1.8735 -1.8735 -0.8079 -0.8079 -0.6172 -0.6172 -0.4743 -0.4743 -0.3760 -0.3760 -0.0789 -0.0789 1.4105 1.4105 4.1117 4.1117 4.1516 4.1516 7.5365 7.5365 8.1811 8.1811 14.6699 14.6699 14.7974 14.7974 k = 0.4904-0.2831 0.4004 ( 6782 PWs) bands (ev): -39.8723 -39.8723 -39.6053 -39.6053 -1.8670 -1.8670 -0.8080 -0.8080 -0.6159 -0.6159 -0.4742 -0.4742 -0.3757 -0.3757 -0.0698 -0.0698 1.3877 1.3877 4.1066 4.1066 4.1465 4.1465 7.5322 7.5322 8.1790 8.1790 14.7197 14.7197 14.8490 14.8490 k = 0.5000-0.2887 0.4082 ( 6782 PWs) bands (ev): -39.8723 -39.8723 -39.6053 -39.6053 -1.8649 -1.8649 -0.8080 -0.8080 -0.6154 -0.6154 -0.4742 -0.4742 -0.3755 -0.3755 -0.0667 -0.0667 1.3800 1.3800 4.1049 4.1049 4.1448 4.1448 7.5308 7.5308 8.1783 8.1783 14.7372 14.7372 14.8672 14.8672 k = 0.5000-0.2887 0.4082 ( 6782 PWs) bands (ev): -39.8723 -39.8723 -39.6053 -39.6053 -1.8649 -1.8649 -0.8080 -0.8080 -0.6154 -0.6154 -0.4742 -0.4742 -0.3755 -0.3755 -0.0667 -0.0667 1.3800 1.3800 4.1049 4.1049 4.1448 4.1448 7.5308 7.5308 8.1783 8.1783 14.7372 14.7372 14.8672 14.8672 k = 0.5000-0.2776 0.4161 ( 6782 PWs) bands (ev): -39.8723 -39.8723 -39.6053 -39.6053 -1.8658 -1.8640 -0.8086 -0.8071 -0.6211 -0.6100 -0.4750 -0.4731 -0.3771 -0.3742 -0.0693 -0.0633 1.3792 1.3811 4.1011 4.1048 4.1417 4.1439 7.5351 7.5368 8.1823 8.1846 14.7256 14.7288 14.8572 14.8593 k = 0.5000-0.2665 0.4240 ( 6800 PWs) bands (ev): -39.8723 -39.8723 -39.6053 -39.6053 -1.8669 -1.8632 -0.8090 -0.8060 -0.6270 -0.6048 -0.4755 -0.4719 -0.3790 -0.3730 -0.0711 -0.0591 1.3787 1.3825 4.0934 4.1007 4.1347 4.1390 7.5497 7.5530 8.1967 8.2012 14.6870 14.6923 14.8377 14.8431 k = 0.5000-0.2554 0.4318 ( 6804 PWs) bands (ev): -39.8723 -39.8723 -39.6053 -39.6053 -1.8680 -1.8625 -0.8092 -0.8048 -0.6332 -0.6001 -0.4758 -0.4704 -0.3810 -0.3722 -0.0721 -0.0543 1.3786 1.3843 4.0819 4.0928 4.1237 4.1301 7.5744 7.5793 8.2213 8.2281 14.6106 14.6169 14.8234 14.8335 k = 0.5000-0.2443 0.4397 ( 6818 PWs) bands (ev): -39.8723 -39.8723 -39.6053 -39.6053 -1.8693 -1.8620 -0.8091 -0.8033 -0.6394 -0.5957 -0.4759 -0.4688 -0.3833 -0.3716 -0.0722 -0.0487 1.3787 1.3864 4.0669 4.0813 4.1092 4.1177 7.6090 7.6154 8.2559 8.2648 14.4993 14.5063 14.8162 14.8320 k = 0.5000-0.2332 0.4475 ( 6822 PWs) bands (ev): -39.8724 -39.8724 -39.6054 -39.6054 -1.8706 -1.8615 -0.8089 -0.8017 -0.6457 -0.5916 -0.4757 -0.4670 -0.3857 -0.3712 -0.0716 -0.0426 1.3792 1.3888 4.0487 4.0665 4.0915 4.1018 7.6531 7.6611 8.3002 8.3111 14.3620 14.3696 14.8119 14.8348 k = 0.5000-0.2221 0.4554 ( 6816 PWs) bands (ev): -39.8723 -39.8723 -39.6053 -39.6053 -1.8720 -1.8612 -0.8084 -0.7999 -0.6521 -0.5880 -0.4753 -0.4650 -0.3882 -0.3711 -0.0703 -0.0359 1.3800 1.3914 4.0277 4.0487 4.0709 4.0830 7.7065 7.7158 8.3538 8.3667 14.2059 14.2140 14.8054 14.8382 k = 0.5000-0.2110 0.4632 ( 6812 PWs) bands (ev): -39.8723 -39.8723 -39.6053 -39.6053 -1.8734 -1.8609 -0.8077 -0.7979 -0.6585 -0.5849 -0.4748 -0.4628 -0.3909 -0.3713 -0.0682 -0.0288 1.3811 1.3944 4.0042 4.0284 4.0478 4.0616 7.7686 7.7791 8.4163 8.4310 14.0362 14.0448 14.7892 14.8364 k = 0.5000-0.1999 0.4711 ( 6816 PWs) bands (ev): -39.8723 -39.8723 -39.6053 -39.6053 -1.8749 -1.8608 -0.8067 -0.7959 -0.6649 -0.5821 -0.4740 -0.4605 -0.3936 -0.3717 -0.0655 -0.0212 1.3824 1.3975 3.9788 4.0060 4.0226 4.0381 7.8390 7.8507 8.4871 8.5037 13.8569 13.8659 14.7472 14.8118 k = 0.5000-0.1887 0.4789 ( 6824 PWs) bands (ev): -39.8724 -39.8724 -39.6054 -39.6054 -1.8763 -1.8607 -0.8056 -0.7937 -0.6712 -0.5796 -0.4731 -0.4581 -0.3963 -0.3722 -0.0621 -0.0134 1.3839 1.4009 3.9518 3.9819 3.9959 4.0128 7.9172 7.9299 8.5658 8.5840 13.6709 13.6802 14.6564 14.7219 k = 0.5000-0.1776 0.4868 ( 6832 PWs) bands (ev): -39.8724 -39.8724 -39.6054 -39.6054 -1.8778 -1.8607 -0.8043 -0.7915 -0.6774 -0.5775 -0.4722 -0.4555 -0.3991 -0.3731 -0.0583 -0.0054 1.3857 1.4044 3.9237 3.9566 3.9682 3.9862 8.0027 8.0163 8.6518 8.6717 13.4805 13.4901 14.5155 14.5652 k = 0.5000-0.1665 0.4946 ( 6820 PWs) bands (ev): -39.8724 -39.8723 -39.6054 -39.6053 -1.8793 -1.8608 -0.8028 -0.7892 -0.6835 -0.5758 -0.4711 -0.4529 -0.4018 -0.3741 -0.0541 0.0027 1.3876 1.4081 3.8949 3.9305 3.9397 3.9589 8.0950 8.1094 8.7445 8.7660 13.2875 13.2972 14.3456 14.3825 k = 0.5000-0.1554 0.5025 ( 6820 PWs) bands (ev): -39.8724 -39.8723 -39.6054 -39.6053 -1.8808 -1.8609 -0.8011 -0.7869 -0.6894 -0.5743 -0.4701 -0.4501 -0.4044 -0.3752 -0.0495 0.0109 1.3897 1.4119 3.8659 3.9042 3.9111 3.9311 8.1934 8.2086 8.8433 8.8663 13.0931 13.1030 14.1628 14.1914 k = 0.5000-0.1443 0.5103 ( 6816 PWs) bands (ev): -39.8723 -39.8723 -39.6053 -39.6053 -1.8823 -1.8611 -0.7992 -0.7846 -0.6953 -0.5730 -0.4691 -0.4473 -0.4070 -0.3766 -0.0447 0.0190 1.3919 1.4157 3.8371 3.8779 3.8826 3.9034 8.2977 8.3135 8.9476 8.9721 12.8986 12.9086 13.9746 13.9976 k = 0.5000-0.1332 0.5182 ( 6812 PWs) bands (ev): -39.8723 -39.8723 -39.6053 -39.6053 -1.8837 -1.8613 -0.7973 -0.7824 -0.7009 -0.5720 -0.4681 -0.4444 -0.4094 -0.3782 -0.0397 0.0270 1.3941 1.4196 3.8088 3.8521 3.8547 3.8761 8.4071 8.4235 9.0566 9.0825 12.7048 12.7150 13.7848 13.8038 k = 0.5000-0.1221 0.5260 ( 6808 PWs) bands (ev): -39.8723 -39.8723 -39.6053 -39.6053 -1.8851 -1.8615 -0.7951 -0.7802 -0.7064 -0.5711 -0.4672 -0.4414 -0.4117 -0.3799 -0.0347 0.0347 1.3964 1.4234 3.7815 3.8271 3.8278 3.8496 8.5210 8.5381 9.1696 9.1970 12.5129 12.5231 13.5959 13.6116 k = 0.5000-0.1110 0.5339 ( 6808 PWs) bands (ev): -39.8723 -39.8723 -39.6053 -39.6053 -1.8863 -1.8618 -0.7929 -0.7781 -0.7117 -0.5704 -0.4664 -0.4384 -0.4138 -0.3817 -0.0297 0.0421 1.3986 1.4271 3.7554 3.8021 3.8033 3.8241 8.6389 8.6565 9.2856 9.3145 12.3234 12.3336 13.4094 13.4225 k = 0.5000-0.0999 0.5417 ( 6804 PWs) bands (ev): -39.8723 -39.8723 -39.6053 -39.6053 -1.8875 -1.8621 -0.7905 -0.7761 -0.7167 -0.5698 -0.4657 -0.4354 -0.4158 -0.3837 -0.0249 0.0490 1.4009 1.4307 3.7308 3.7780 3.7810 3.8001 8.7600 8.7780 9.4036 9.4341 12.1375 12.1476 13.2270 13.2378 k = 0.5000-0.0888 0.5496 ( 6796 PWs) bands (ev): -39.8723 -39.8723 -39.6053 -39.6053 -1.8887 -1.8624 -0.7881 -0.7742 -0.7216 -0.5693 -0.4651 -0.4323 -0.4175 -0.3858 -0.0203 0.0555 1.4030 1.4340 3.7081 3.7557 3.7604 3.7777 8.8833 8.9018 9.5223 9.5546 11.9560 11.9660 13.0503 13.0589 k = 0.5000-0.0777 0.5574 ( 6790 PWs) bands (ev): -39.8723 -39.8723 -39.6053 -39.6053 -1.8897 -1.8626 -0.7856 -0.7725 -0.7262 -0.5688 -0.4646 -0.4292 -0.4190 -0.3881 -0.0160 0.0614 1.4050 1.4372 3.6874 3.7355 3.7417 3.7573 9.0077 9.0267 9.6401 9.6742 11.7802 11.7900 12.8811 12.8875 k = 0.5000-0.0666 0.5653 ( 6792 PWs) bands (ev): -39.8723 -39.8723 -39.6053 -39.6053 -1.8906 -1.8629 -0.7830 -0.7710 -0.7306 -0.5685 -0.4643 -0.4261 -0.4203 -0.3904 -0.0121 0.0667 1.4068 1.4400 3.6690 3.7176 3.7253 3.7390 9.1315 9.1510 9.7549 9.7911 11.6119 11.6214 12.7215 12.7257 k = 0.5000-0.0555 0.5731 ( 6786 PWs) bands (ev): -39.8723 -39.8723 -39.6053 -39.6053 -1.8913 -1.8631 -0.7805 -0.7696 -0.7346 -0.5682 -0.4640 -0.4230 -0.4214 -0.3929 -0.0086 0.0713 1.4084 1.4425 3.6531 3.7021 3.7112 3.7231 9.2524 9.2725 9.8641 9.9024 11.4533 11.4624 12.5744 12.5763 k = 0.5000-0.0444 0.5810 ( 6788 PWs) bands (ev): -39.8723 -39.8723 -39.6053 -39.6053 -1.8920 -1.8633 -0.7780 -0.7685 -0.7383 -0.5680 -0.4638 -0.4223 -0.4199 -0.3954 -0.0057 0.0751 1.4097 1.4446 3.6399 3.6893 3.6995 3.7097 9.3671 9.3878 9.9640 10.0047 11.3079 11.3163 12.4429 12.4432 k = 0.5000-0.0333 0.5888 ( 6788 PWs) bands (ev): -39.8723 -39.8723 -39.6053 -39.6053 -1.8925 -1.8635 -0.7757 -0.7677 -0.7416 -0.5678 -0.4636 -0.4230 -0.4170 -0.3979 -0.0034 0.0781 1.4108 1.4462 3.6295 3.6791 3.6905 3.6991 9.4705 9.4918 10.0503 10.0933 11.1807 11.1884 12.3300 12.3325 k = 0.5000-0.0222 0.5967 ( 6788 PWs) bands (ev): -39.8723 -39.8723 -39.6053 -39.6053 -1.8929 -1.8636 -0.7738 -0.7670 -0.7442 -0.5676 -0.4636 -0.4235 -0.4142 -0.4004 -0.0018 0.0803 1.4116 1.4474 3.6220 3.6718 3.6841 3.6912 9.5553 9.5773 10.1177 10.1630 11.0790 11.0858 12.2430 12.2475 k = 0.5000-0.0111 0.6045 ( 6796 PWs) bands (ev): -39.8723 -39.8723 -39.6053 -39.6053 -1.8931 -1.8637 -0.7725 -0.7667 -0.7459 -0.5676 -0.4635 -0.4238 -0.4118 -0.4027 -0.0007 0.0816 1.4121 1.4482 3.6174 3.6674 3.6803 3.6864 9.6123 9.6348 10.1610 10.2079 11.0119 11.0179 12.1877 12.1936 k = 0.5000-0.0000 0.6124 ( 6796 PWs) bands (ev): -39.8723 -39.8723 -39.6053 -39.6053 -1.8932 -1.8637 -0.7720 -0.7665 -0.7466 -0.5675 -0.4635 -0.4239 -0.4106 -0.4037 -0.0004 0.0821 1.4123 1.4484 3.6159 3.6659 3.6791 3.6848 9.6327 9.6554 10.1760 10.2234 10.9883 10.9940 12.1687 12.1751 k = 0.5000-0.0000 0.6124 ( 6796 PWs) bands (ev): -39.8723 -39.8723 -39.6053 -39.6053 -1.8932 -1.8637 -0.7720 -0.7665 -0.7466 -0.5675 -0.4635 -0.4239 -0.4106 -0.4037 -0.0004 0.0821 1.4123 1.4484 3.6159 3.6659 3.6791 3.6848 9.6327 9.6554 10.1760 10.2234 10.9883 10.9940 12.1687 12.1751 k = 0.4934 0.0114 0.6124 ( 6796 PWs) bands (ev): -39.8723 -39.8723 -39.6053 -39.6053 -1.8936 -1.8641 -0.7724 -0.7664 -0.7463 -0.5676 -0.4635 -0.4240 -0.4111 -0.4032 -0.0011 0.0813 1.4130 1.4492 3.6024 3.6406 3.6984 3.7119 9.6174 9.6394 10.1735 10.2199 10.9996 11.0075 12.1797 12.1863 k = 0.4868 0.0228 0.6124 ( 6790 PWs) bands (ev): -39.8723 -39.8723 -39.6053 -39.6053 -1.8947 -1.8654 -0.7738 -0.7660 -0.7455 -0.5678 -0.4636 -0.4244 -0.4120 -0.4019 -0.0032 0.0792 1.4149 1.4511 3.5765 3.6097 3.7362 3.7532 9.5693 9.5888 10.1722 10.2154 11.0343 11.0452 12.2107 12.2175 k = 0.4803 0.0342 0.6124 ( 6788 PWs) bands (ev): -39.8723 -39.8723 -39.6053 -39.6053 -1.8964 -1.8674 -0.7757 -0.7655 -0.7443 -0.5681 -0.4638 -0.4252 -0.4129 -0.4003 -0.0062 0.0760 1.4175 1.4537 3.5487 3.5799 3.7828 3.8004 9.4894 9.5056 10.1770 10.2157 11.0896 11.1025 12.2585 12.2654 k = 0.4737 0.0456 0.6124 ( 6792 PWs) bands (ev): -39.8723 -39.8723 -39.6053 -39.6053 -1.8987 -1.8699 -0.7780 -0.7650 -0.7429 -0.5685 -0.4641 -0.4263 -0.4136 -0.3986 -0.0101 0.0720 1.4206 1.4568 3.5215 3.5517 3.8358 3.8530 9.3841 9.3973 10.1874 10.2217 11.1611 11.1751 12.3205 12.3274 k = 0.4671 0.0570 0.6124 ( 6795 PWs) bands (ev): -39.8724 -39.8724 -39.6053 -39.6053 -1.9013 -1.8729 -0.7805 -0.7645 -0.7413 -0.5689 -0.4644 -0.4276 -0.4140 -0.3969 -0.0145 0.0673 1.4238 1.4601 3.4954 3.5251 3.8939 3.9103 9.2614 9.2723 10.2007 10.2313 11.2453 11.2598 12.3944 12.4012 k = 0.4605 0.0684 0.6124 ( 6789 PWs) bands (ev): -39.8724 -39.8724 -39.6053 -39.6053 -1.9042 -1.8762 -0.7830 -0.7640 -0.7396 -0.5694 -0.4649 -0.4291 -0.4142 -0.3952 -0.0193 0.0623 1.4269 1.4633 3.4707 3.5001 3.9563 3.9717 9.1283 9.1375 10.2146 10.2424 11.3393 11.3540 12.4781 12.4849 k = 0.4539 0.0798 0.6124 ( 6793 PWs) bands (ev): -39.8724 -39.8724 -39.6053 -39.6053 -1.9073 -1.8798 -0.7855 -0.7636 -0.7379 -0.5700 -0.4654 -0.4305 -0.4143 -0.3935 -0.0243 0.0571 1.4298 1.4663 3.4476 3.4768 4.0221 4.0365 8.9901 8.9981 10.2278 10.2534 11.4412 11.4560 12.5701 12.5770 k = 0.4474 0.0912 0.6124 ( 6799 PWs) bands (ev): -39.8724 -39.8724 -39.6053 -39.6053 -1.9106 -1.8835 -0.7879 -0.7633 -0.7362 -0.5707 -0.4661 -0.4319 -0.4143 -0.3919 -0.0292 0.0518 1.4324 1.4691 3.4262 3.4552 4.0905 4.1037 8.8507 8.8578 10.2395 10.2635 11.5495 11.5642 12.6688 12.6761 k = 0.4408 0.1026 0.6124 ( 6799 PWs) bands (ev): -39.8724 -39.8724 -39.6053 -39.6053 -1.9138 -1.8872 -0.7902 -0.7630 -0.7345 -0.5713 -0.4668 -0.4331 -0.4142 -0.3904 -0.0341 0.0467 1.4346 1.4716 3.4065 3.4355 4.1605 4.1725 8.7130 8.7195 10.2497 10.2724 11.6628 11.6775 12.7729 12.7810 k = 0.4342 0.1140 0.6124 ( 6798 PWs) bands (ev): -39.8724 -39.8724 -39.6053 -39.6053 -1.9170 -1.8909 -0.7924 -0.7627 -0.7330 -0.5720 -0.4677 -0.4341 -0.4141 -0.3889 -0.0388 0.0417 1.4365 1.4736 3.3885 3.4175 4.2309 4.2417 8.5795 8.5855 10.2583 10.2799 11.7802 11.7949 12.8809 12.8905 k = 0.4276 0.1253 0.6124 ( 6796 PWs) bands (ev): -39.8724 -39.8724 -39.6053 -39.6053 -1.9200 -1.8944 -0.7944 -0.7625 -0.7315 -0.5726 -0.4685 -0.4350 -0.4140 -0.3876 -0.0431 0.0370 1.4381 1.4754 3.3724 3.4013 4.3004 4.3100 8.4524 8.4579 10.2653 10.2861 11.9007 11.9154 12.9916 13.0033 k = 0.4211 0.1367 0.6124 ( 6803 PWs) bands (ev): -39.8724 -39.8724 -39.6053 -39.6053 -1.9229 -1.8977 -0.7962 -0.7624 -0.7301 -0.5733 -0.4694 -0.4357 -0.4139 -0.3864 -0.0471 0.0328 1.4393 1.4768 3.3581 3.3870 4.3677 4.3762 8.3336 8.3388 10.2711 10.2912 12.0231 12.0379 13.1032 13.1179 k = 0.4145 0.1481 0.6124 ( 6801 PWs) bands (ev): -39.8724 -39.8724 -39.6053 -39.6053 -1.9254 -1.9007 -0.7977 -0.7622 -0.7289 -0.5739 -0.4703 -0.4363 -0.4138 -0.3854 -0.0507 0.0290 1.4402 1.4780 3.3456 3.3746 4.4311 4.4385 8.2251 8.2301 10.2757 10.2952 12.1464 12.1611 13.2130 13.2321 k = 0.4079 0.1595 0.6124 ( 6808 PWs) bands (ev): -39.8724 -39.8724 -39.6053 -39.6053 -1.9277 -1.9033 -0.7991 -0.7621 -0.7279 -0.5744 -0.4710 -0.4367 -0.4138 -0.3845 -0.0538 0.0257 1.4410 1.4789 3.3350 3.3640 4.4891 4.4953 8.1289 8.1335 10.2793 10.2984 12.2688 12.2834 13.3164 13.3419 k = 0.4013 0.1709 0.6124 ( 6810 PWs) bands (ev): -39.8724 -39.8724 -39.6053 -39.6053 -1.9296 -1.9056 -0.8002 -0.7621 -0.7270 -0.5749 -0.4717 -0.4370 -0.4137 -0.3837 -0.0564 0.0229 1.4415 1.4795 3.3264 3.3554 4.5399 4.5449 8.0467 8.0511 10.2820 10.3008 12.3880 12.4021 13.4039 13.4388 k = 0.3947 0.1823 0.6124 ( 6812 PWs) bands (ev): -39.8724 -39.8724 -39.6053 -39.6053 -1.9312 -1.9073 -0.8011 -0.7620 -0.7263 -0.5752 -0.4723 -0.4372 -0.4136 -0.3831 -0.0584 0.0208 1.4418 1.4800 3.3196 3.3486 4.5818 4.5857 7.9804 7.9847 10.2840 10.3025 12.4998 12.5129 13.4568 13.5007 k = 0.3882 0.1937 0.6124 ( 6812 PWs) bands (ev): -39.8724 -39.8724 -39.6053 -39.6053 -1.9323 -1.9086 -0.8017 -0.7620 -0.7258 -0.5755 -0.4727 -0.4374 -0.4136 -0.3827 -0.0598 0.0192 1.4421 1.4803 3.3148 3.3438 4.6132 4.6160 7.9318 7.9359 10.2854 10.3037 12.5974 12.6083 13.4590 13.4989 k = 0.3816 0.2051 0.6124 ( 6810 PWs) bands (ev): -39.8724 -39.8724 -39.6053 -39.6053 -1.9329 -1.9094 -0.8021 -0.7620 -0.7255 -0.5757 -0.4729 -0.4375 -0.4136 -0.3824 -0.0607 0.0183 1.4422 1.4805 3.3119 3.3409 4.6327 4.6345 7.9020 7.9060 10.2862 10.3044 12.6687 12.6754 13.4336 13.4610 k = 0.3750 0.2165 0.6124 ( 6825 PWs) bands (ev): -39.8724 -39.8724 -39.6053 -39.6053 -1.9332 -1.9097 -0.8022 -0.7620 -0.7254 -0.5757 -0.4730 -0.4375 -0.4136 -0.3823 -0.0610 0.0180 1.4423 1.4806 3.3109 3.3400 4.6394 4.6408 7.8920 7.8960 10.2865 10.3046 12.6973 12.6987 13.4204 13.4408 k = 0.3750 0.2165 0.6124 ( 6825 PWs) bands (ev): -39.8724 -39.8724 -39.6053 -39.6053 -1.9332 -1.9097 -0.8022 -0.7620 -0.7254 -0.5757 -0.4730 -0.4375 -0.4136 -0.3823 -0.0610 0.0180 1.4423 1.4806 3.3109 3.3400 4.6394 4.6408 7.8920 7.8960 10.2865 10.3046 12.6973 12.6987 13.4204 13.4408 k = 0.3682 0.2126 0.6012 ( 6811 PWs) bands (ev): -39.8724 -39.8724 -39.6053 -39.6053 -1.9441 -1.9204 -0.8018 -0.7593 -0.7302 -0.5767 -0.4728 -0.4387 -0.4127 -0.3837 -0.0678 0.0133 1.4581 1.4978 3.2888 3.3191 4.6954 4.6968 7.9059 7.9094 10.4823 10.5015 12.5598 12.5610 13.3148 13.3361 k = 0.3614 0.2086 0.5901 ( 6817 PWs) bands (ev): -39.8725 -39.8725 -39.6053 -39.6053 -1.9563 -1.9327 -0.8015 -0.7570 -0.7347 -0.5779 -0.4725 -0.4404 -0.4114 -0.3851 -0.0768 0.0063 1.4771 1.5180 3.2733 3.3048 4.7539 4.7555 7.9200 7.9231 10.6788 10.6993 12.4243 12.4253 13.2099 13.2319 k = 0.3545 0.2047 0.5790 ( 6813 PWs) bands (ev): -39.8725 -39.8725 -39.6052 -39.6052 -1.9700 -1.9466 -0.8012 -0.7555 -0.7386 -0.5794 -0.4723 -0.4424 -0.4100 -0.3865 -0.0879 -0.0029 1.4998 1.5416 3.2644 3.2968 4.8150 4.8168 7.9344 7.9370 10.8745 10.8965 12.2910 12.2918 13.1059 13.1285 k = 0.3477 0.2008 0.5678 ( 6813 PWs) bands (ev): -39.8725 -39.8725 -39.6052 -39.6052 -1.9853 -1.9621 -0.8010 -0.7550 -0.7415 -0.5811 -0.4720 -0.4446 -0.4085 -0.3879 -0.1013 -0.0143 1.5265 1.5689 3.2620 3.2953 4.8786 4.8806 7.9492 7.9513 11.0674 11.0912 12.1601 12.1606 13.0031 13.0261 k = 0.3409 0.1968 0.5567 ( 6821 PWs) bands (ev): -39.8725 -39.8725 -39.6052 -39.6052 -2.0022 -1.9795 -0.8008 -0.7562 -0.7429 -0.5832 -0.4719 -0.4469 -0.4071 -0.3893 -0.1166 -0.0279 1.5575 1.6002 3.2662 3.3002 4.9447 4.9468 7.9643 7.9660 11.2550 11.2811 12.0318 12.0320 12.9016 12.9250 k = 0.3341 0.1929 0.5456 ( 6829 PWs) bands (ev): -39.8726 -39.8726 -39.6052 -39.6052 -2.0208 -1.9987 -0.8008 -0.7588 -0.7432 -0.5856 -0.4717 -0.4492 -0.4058 -0.3907 -0.1339 -0.0435 1.5930 1.6358 3.2767 3.3112 5.0131 5.0154 7.9798 7.9811 11.4342 11.4633 11.9058 11.9070 12.8017 12.8252 k = 0.3273 0.1890 0.5344 ( 6821 PWs) bands (ev): -39.8726 -39.8726 -39.6052 -39.6052 -2.0412 -2.0197 -0.8008 -0.7621 -0.7430 -0.5884 -0.4715 -0.4516 -0.4047 -0.3921 -0.1526 -0.0607 1.6331 1.6757 3.2933 3.3283 5.0838 5.0862 7.9958 7.9967 11.5985 11.6338 11.7825 11.7880 12.7037 12.7269 k = 0.3205 0.1850 0.5233 ( 6819 PWs) bands (ev): -39.8726 -39.8726 -39.6051 -39.6051 -2.0634 -2.0428 -0.8008 -0.7657 -0.7429 -0.5915 -0.4714 -0.4540 -0.4037 -0.3935 -0.1727 -0.0794 1.6780 1.7202 3.3159 3.3511 5.1567 5.1593 8.0122 8.0126 11.6486 11.6617 11.7700 11.7884 12.6078 12.6298 k = 0.3136 0.1811 0.5122 ( 6815 PWs) bands (ev): -39.8727 -39.8727 -39.6051 -39.6051 -2.0876 -2.0678 -0.8010 -0.7693 -0.7429 -0.5951 -0.4713 -0.4564 -0.4030 -0.3950 -0.1935 -0.0991 1.7277 1.7693 3.3442 3.3795 5.2318 5.2346 8.0290 8.0290 11.5392 11.5442 11.8934 11.9212 12.5140 12.5332 k = 0.3068 0.1771 0.5010 ( 6815 PWs) bands (ev): -39.8727 -39.8727 -39.6051 -39.6051 -2.1136 -2.0948 -0.8011 -0.7729 -0.7432 -0.5992 -0.4713 -0.4587 -0.4025 -0.3965 -0.2149 -0.1195 1.7822 1.8231 3.3780 3.4134 5.3089 5.3118 8.0459 8.0462 11.4262 11.4297 11.9977 12.0276 12.4221 12.4327 k = 0.3000 0.1732 0.4899 ( 6817 PWs) bands (ev): -39.8728 -39.8728 -39.6050 -39.6050 -2.1415 -2.1237 -0.8014 -0.7764 -0.7440 -0.6039 -0.4712 -0.4610 -0.4022 -0.3980 -0.2362 -0.1404 1.8414 1.8814 3.4170 3.4523 5.3880 5.3910 8.0631 8.0638 11.3154 11.3184 12.0724 12.1035 12.3199 12.3205 k = 0.2932 0.1693 0.4788 ( 6805 PWs) bands (ev): -39.8728 -39.8728 -39.6050 -39.6050 -2.1713 -2.1546 -0.8017 -0.7798 -0.7450 -0.6091 -0.4712 -0.4633 -0.4022 -0.3995 -0.2573 -0.1613 1.9054 1.9443 3.4610 3.4962 5.4689 5.4721 8.0807 8.0819 11.2077 11.2103 12.1108 12.1408 12.1988 12.2060 k = 0.2864 0.1653 0.4676 ( 6807 PWs) bands (ev): -39.8729 -39.8729 -39.6049 -39.6049 -2.2029 -2.1873 -0.8020 -0.7831 -0.7465 -0.6149 -0.4712 -0.4656 -0.4024 -0.4012 -0.2776 -0.1820 1.9739 2.0118 3.5099 3.5449 5.5514 5.5548 8.0987 8.1003 11.1032 11.1055 12.0646 12.0647 12.1124 12.1688 k = 0.2795 0.1614 0.4565 ( 6817 PWs) bands (ev): -39.8729 -39.8729 -39.6049 -39.6049 -2.2363 -2.2218 -0.8024 -0.7863 -0.7483 -0.6213 -0.4713 -0.4678 -0.4029 -0.4029 -0.2969 -0.2023 2.0469 2.0836 3.5633 3.5980 5.6356 5.6391 8.1169 8.1190 11.0020 11.0043 11.9462 11.9462 12.0529 12.1077 k = 0.2727 0.1575 0.4454 ( 6821 PWs) bands (ev): -39.8730 -39.8730 -39.6048 -39.6048 -2.2714 -2.2580 -0.8029 -0.7894 -0.7505 -0.6283 -0.4714 -0.4700 -0.4047 -0.4036 -0.3149 -0.2218 2.1243 2.1599 3.6212 3.6556 5.7212 5.7249 8.1355 8.1379 10.9044 10.9065 11.8273 11.8280 11.9811 12.0313 k = 0.2659 0.1535 0.4342 ( 6821 PWs) bands (ev): -39.8730 -39.8730 -39.6048 -39.6048 -2.3080 -2.2958 -0.8033 -0.7924 -0.7529 -0.6360 -0.4722 -0.4715 -0.4066 -0.4047 -0.3314 -0.2404 2.2060 2.2403 3.6832 3.7173 5.8080 5.8119 8.1542 8.1571 10.8104 10.8124 11.7109 11.7121 11.9079 11.9566 k = 0.2591 0.1496 0.4231 ( 6803 PWs) bands (ev): -39.8731 -39.8731 -39.6047 -39.6047 -2.3461 -2.3349 -0.8039 -0.7952 -0.7556 -0.6443 -0.4744 -0.4718 -0.4086 -0.4061 -0.3461 -0.2581 2.2918 2.3250 3.7493 3.7831 5.8959 5.9000 8.1731 8.1764 10.7201 10.7221 11.5974 11.5990 11.8361 11.8848 k = 0.2523 0.1456 0.4120 ( 6793 PWs) bands (ev): -39.8732 -39.8732 -39.6047 -39.6047 -2.3856 -2.3754 -0.8044 -0.7979 -0.7586 -0.6530 -0.4767 -0.4721 -0.4108 -0.4080 -0.3590 -0.2746 2.3817 2.4137 3.8193 3.8527 5.9847 5.9889 8.1920 8.1958 10.6336 10.6355 11.4872 11.4891 11.7665 11.8161 k = 0.2455 0.1417 0.4008 ( 6809 PWs) bands (ev): -39.8733 -39.8733 -39.6046 -39.6046 -2.4261 -2.4169 -0.8050 -0.8006 -0.7617 -0.6622 -0.4789 -0.4725 -0.4130 -0.4103 -0.3699 -0.2899 2.4756 2.5064 3.8931 3.9260 6.0742 6.0785 8.2109 8.2152 10.5511 10.5529 11.3803 11.3825 11.6996 11.7509 k = 0.2386 0.1378 0.3897 ( 6813 PWs) bands (ev): -39.8733 -39.8733 -39.6046 -39.6045 -2.4677 -2.4594 -0.8057 -0.8031 -0.7649 -0.6717 -0.4812 -0.4730 -0.4154 -0.4132 -0.3788 -0.3039 2.5734 2.6030 3.9705 4.0030 6.1640 6.1686 8.2298 8.2346 10.4726 10.4744 11.2769 11.2795 11.6353 11.6890 k = 0.2318 0.1338 0.3786 ( 6811 PWs) bands (ev): -39.8734 -39.8734 -39.6045 -39.6045 -2.5101 -2.5026 -0.8063 -0.8055 -0.7683 -0.6813 -0.4835 -0.4737 -0.4178 -0.4165 -0.3859 -0.3167 2.6749 2.7035 4.0513 4.0834 6.2540 6.2587 8.2484 8.2538 10.3982 10.3999 11.1774 11.1802 11.5738 11.6305 k = 0.2250 0.1299 0.3674 ( 6815 PWs) bands (ev): -39.8735 -39.8735 -39.6044 -39.6044 -2.5531 -2.5464 -0.8078 -0.8070 -0.7717 -0.6910 -0.4859 -0.4746 -0.4203 -0.4201 -0.3914 -0.3282 2.7802 2.8077 4.1355 4.1672 6.3437 6.3486 8.2668 8.2727 10.3280 10.3295 11.0819 11.0851 11.5147 11.5755 k = 0.2182 0.1260 0.3563 ( 6805 PWs) bands (ev): -39.8736 -39.8736 -39.6043 -39.6043 -2.5966 -2.5907 -0.8100 -0.8078 -0.7752 -0.7007 -0.4883 -0.4758 -0.4238 -0.4228 -0.3956 -0.3386 2.8891 2.9155 4.2229 4.2543 6.4330 6.4380 8.2848 8.2912 10.2620 10.2633 10.9908 10.9943 11.4578 11.5237 k = 0.2114 0.1220 0.3452 ( 6801 PWs) bands (ev): -39.8737 -39.8737 -39.6043 -39.6043 -2.6403 -2.6351 -0.8121 -0.8085 -0.7786 -0.7102 -0.4908 -0.4772 -0.4273 -0.4252 -0.3990 -0.3477 3.0015 3.0269 4.3135 4.3445 6.5213 6.5265 8.3023 8.3093 10.2000 10.2013 10.9045 10.9083 11.4026 11.4746 k = 0.2045 0.1181 0.3340 ( 6797 PWs) bands (ev): -39.8737 -39.8737 -39.6042 -39.6042 -2.6842 -2.6796 -0.8141 -0.8093 -0.7820 -0.7194 -0.4934 -0.4790 -0.4303 -0.4274 -0.4019 -0.3558 3.1174 3.1419 4.4071 4.4377 6.6083 6.6137 8.3193 8.3268 10.1421 10.1431 10.8235 10.8277 11.3483 11.4271 k = 0.1977 0.1142 0.3229 ( 6789 PWs) bands (ev): -39.8738 -39.8738 -39.6041 -39.6041 -2.7281 -2.7240 -0.8160 -0.8101 -0.7853 -0.7284 -0.4960 -0.4811 -0.4329 -0.4294 -0.4043 -0.3630 3.2367 3.2603 4.5036 4.5339 6.6936 6.6991 8.3355 8.3437 10.0880 10.0888 10.7485 10.7531 11.2938 11.3777 k = 0.1909 0.1102 0.3118 ( 6793 PWs) bands (ev): -39.8739 -39.8739 -39.6040 -39.6040 -2.7717 -2.7681 -0.8178 -0.8109 -0.7886 -0.7369 -0.4986 -0.4836 -0.4350 -0.4311 -0.4065 -0.3693 3.3594 3.3821 4.6029 4.6329 6.7767 6.7823 8.3510 8.3598 10.0374 10.0379 10.6802 10.6853 11.2380 11.3202 k = 0.1841 0.1063 0.3006 ( 6797 PWs) bands (ev): -39.8740 -39.8740 -39.6040 -39.6040 -2.8149 -2.8118 -0.8195 -0.8118 -0.7918 -0.7451 -0.5012 -0.4864 -0.4367 -0.4326 -0.4086 -0.3749 3.4854 3.5072 4.7050 4.7347 6.8570 6.8627 8.3655 8.3750 9.9897 9.9899 10.6197 10.6252 11.1797 11.2524 k = 0.1773 0.1023 0.2895 ( 6797 PWs) bands (ev): -39.8741 -39.8741 -39.6039 -39.6039 -2.8577 -2.8550 -0.8211 -0.8127 -0.7949 -0.7529 -0.5038 -0.4895 -0.4379 -0.4336 -0.4104 -0.3798 3.6145 3.6356 4.8096 4.8390 6.9341 6.9400 8.3791 8.3892 9.9441 9.9443 10.5680 10.5740 11.1181 11.1786 k = 0.1705 0.0984 0.2784 ( 6795 PWs) bands (ev): -39.8742 -39.8742 -39.6038 -39.6038 -2.8997 -2.8974 -0.8227 -0.8136 -0.7978 -0.7602 -0.5064 -0.4928 -0.4388 -0.4344 -0.4122 -0.3841 3.7468 3.7673 4.9167 4.9459 7.0076 7.0135 8.3917 8.4024 9.8999 9.9005 10.5264 10.5329 11.0532 11.1020 k = 0.1636 0.0945 0.2672 ( 6791 PWs) bands (ev): -39.8743 -39.8743 -39.6037 -39.6037 -2.9410 -2.9390 -0.8241 -0.8145 -0.8007 -0.7671 -0.5090 -0.4962 -0.4393 -0.4349 -0.4138 -0.3880 3.8823 3.9020 5.0262 5.0552 7.0768 7.0827 8.4031 8.4145 9.8565 9.8574 10.4961 10.5029 10.9853 11.0240 k = 0.1568 0.0905 0.2561 ( 6795 PWs) bands (ev): -39.8744 -39.8744 -39.6037 -39.6037 -2.9814 -2.9796 -0.8255 -0.8155 -0.8034 -0.7735 -0.5115 -0.4997 -0.4396 -0.4351 -0.4154 -0.3915 4.0208 4.0399 5.1380 5.1668 7.1415 7.1474 8.4133 8.4254 9.8132 9.8144 10.4781 10.4853 10.9146 10.9451 k = 0.1500 0.0866 0.2449 ( 6795 PWs) bands (ev): -39.8745 -39.8745 -39.6036 -39.6036 -3.0207 -3.0192 -0.8267 -0.8164 -0.8060 -0.7796 -0.5139 -0.5032 -0.4396 -0.4352 -0.4169 -0.3947 4.1622 4.1807 5.2519 5.2806 7.2013 7.2071 8.4223 8.4351 9.7696 9.7710 10.4732 10.4806 10.8418 10.8655 k = 0.1432 0.0827 0.2338 ( 6795 PWs) bands (ev): -39.8746 -39.8746 -39.6035 -39.6035 -3.0589 -3.0577 -0.8279 -0.8174 -0.8085 -0.7852 -0.5163 -0.5067 -0.4394 -0.4350 -0.4182 -0.3976 4.3066 4.3246 5.3678 5.3963 7.2558 7.2615 8.4300 8.4436 9.7255 9.7272 10.4816 10.4891 10.7672 10.7852 k = 0.1364 0.0787 0.2227 ( 6791 PWs) bands (ev): -39.8747 -39.8747 -39.6034 -39.6034 -3.0959 -3.0948 -0.8290 -0.8183 -0.8109 -0.7904 -0.5187 -0.5101 -0.4391 -0.4347 -0.4195 -0.4003 4.4538 4.4713 5.4856 5.5140 7.3050 7.3105 8.4364 8.4507 9.6811 9.6829 10.5034 10.5109 10.6909 10.7041 k = 0.1295 0.0748 0.2115 ( 6787 PWs) bands (ev): -39.8748 -39.8748 -39.6034 -39.6034 -3.1316 -3.1307 -0.8299 -0.8193 -0.8131 -0.7953 -0.5209 -0.5135 -0.4386 -0.4343 -0.4207 -0.4027 4.6038 4.6209 5.6051 5.6334 7.3488 7.3541 8.4415 8.4566 9.6366 9.6384 10.5381 10.5455 10.6131 10.6223 k = 0.1227 0.0709 0.2004 ( 6781 PWs) bands (ev): -39.8749 -39.8749 -39.6033 -39.6033 -3.1658 -3.1651 -0.8309 -0.8203 -0.8153 -0.7997 -0.5231 -0.5166 -0.4380 -0.4338 -0.4217 -0.4050 4.7566 4.7732 5.7260 5.7544 7.3873 7.3923 8.4453 8.4611 9.5924 9.5943 10.5338 10.5391 10.5851 10.5927 k = 0.1159 0.0669 0.1893 ( 6781 PWs) bands (ev): -39.8749 -39.8749 -39.6032 -39.6032 -3.1986 -3.1980 -0.8317 -0.8213 -0.8173 -0.8039 -0.5252 -0.5197 -0.4373 -0.4332 -0.4227 -0.4070 4.9119 4.9282 5.8483 5.8767 7.4207 7.4254 8.4478 8.4644 9.5489 9.5508 10.4531 10.4554 10.6437 10.6509 k = 0.1091 0.0630 0.1781 ( 6781 PWs) bands (ev): -39.8750 -39.8750 -39.6032 -39.6032 -3.2298 -3.2293 -0.8324 -0.8223 -0.8192 -0.8077 -0.5272 -0.5226 -0.4366 -0.4326 -0.4236 -0.4090 5.0698 5.0857 5.9717 6.0002 7.4493 7.4536 8.4489 8.4663 9.5065 9.5084 10.3704 10.3710 10.7129 10.7198 k = 0.1023 0.0590 0.1670 ( 6785 PWs) bands (ev): -39.8751 -39.8751 -39.6031 -39.6031 -3.2595 -3.2591 -0.8331 -0.8232 -0.8210 -0.8111 -0.5291 -0.5253 -0.4358 -0.4319 -0.4244 -0.4108 5.2301 5.2457 6.0960 6.1245 7.4734 7.4773 8.4488 8.4669 9.4656 9.4675 10.2841 10.2873 10.7916 10.7983 k = 0.0955 0.0551 0.1559 ( 6785 PWs) bands (ev): -39.8752 -39.8752 -39.6030 -39.6030 -3.2874 -3.2871 -0.8337 -0.8242 -0.8227 -0.8143 -0.5310 -0.5278 -0.4349 -0.4313 -0.4251 -0.4124 5.3928 5.4081 6.2207 6.2493 7.4935 7.4970 8.4472 8.4661 9.4264 9.4283 10.1963 10.2021 10.8782 10.8841 k = 0.0886 0.0512 0.1447 ( 6783 PWs) bands (ev): -39.8753 -39.8753 -39.6030 -39.6030 -3.3136 -3.3134 -0.8342 -0.8251 -0.8243 -0.8172 -0.5327 -0.5301 -0.4341 -0.4306 -0.4257 -0.4140 5.5575 5.5727 6.3456 6.3744 7.5101 7.5131 8.4441 8.4639 9.3891 9.3910 10.1072 10.1154 10.8124 10.8158 k = 0.0818 0.0472 0.1336 ( 6789 PWs) bands (ev): -39.8753 -39.8753 -39.6029 -39.6029 -3.3381 -3.3379 -0.8346 -0.8261 -0.8258 -0.8199 -0.5343 -0.5323 -0.4332 -0.4299 -0.4262 -0.4155 5.7243 5.7393 6.4703 6.4992 7.5236 7.5261 8.4395 8.4600 9.3540 9.3559 10.0167 10.0274 10.6740 10.6751 k = 0.0750 0.0433 0.1225 ( 6777 PWs) bands (ev): -39.8754 -39.8754 -39.6029 -39.6029 -3.3608 -3.3606 -0.8350 -0.8272 -0.8270 -0.8223 -0.5358 -0.5343 -0.4324 -0.4293 -0.4266 -0.4168 5.8929 5.9076 6.5941 6.6232 7.5345 7.5365 8.4331 8.4543 9.3211 9.3232 9.9250 9.9381 10.5169 10.5184 k = 0.0682 0.0394 0.1113 ( 6789 PWs) bands (ev): -39.8755 -39.8755 -39.6028 -39.6028 -3.3816 -3.3815 -0.8353 -0.8285 -0.8278 -0.8244 -0.5372 -0.5361 -0.4316 -0.4287 -0.4270 -0.4181 6.0629 6.0775 6.7166 6.7458 7.5432 7.5447 8.4245 8.4463 9.2907 9.2929 9.8323 9.8480 10.3476 10.3517 k = 0.0614 0.0354 0.1002 ( 6793 PWs) bands (ev): -39.8755 -39.8755 -39.6028 -39.6028 -3.4005 -3.4004 -0.8355 -0.8296 -0.8287 -0.8263 -0.5385 -0.5377 -0.4308 -0.4282 -0.4272 -0.4192 6.2340 6.2485 6.8368 6.8662 7.5504 7.5512 8.4133 8.4354 9.2627 9.2651 9.7391 9.7575 10.1725 10.1796 k = 0.0545 0.0315 0.0891 ( 6793 PWs) bands (ev): -39.8756 -39.8756 -39.6027 -39.6027 -3.4175 -3.4175 -0.8356 -0.8307 -0.8295 -0.8280 -0.5397 -0.5391 -0.4300 -0.4277 -0.4274 -0.4203 6.4057 6.4201 6.9539 6.9832 7.5563 7.5565 8.3986 8.4207 9.2373 9.2399 9.6461 9.6674 9.9964 10.0069 k = 0.0477 0.0276 0.0779 ( 6807 PWs) bands (ev): -39.8756 -39.8756 -39.6027 -39.6027 -3.4326 -3.4326 -0.8357 -0.8316 -0.8303 -0.8294 -0.5407 -0.5403 -0.4294 -0.4274 -0.4272 -0.4213 6.5772 6.5915 7.0664 7.0955 7.5612 7.5616 8.3793 8.4008 9.2143 9.2172 9.5544 9.5788 9.8236 9.8382 k = 0.0409 0.0236 0.0668 ( 6803 PWs) bands (ev): -39.8757 -39.8757 -39.6027 -39.6027 -3.4457 -3.4457 -0.8357 -0.8324 -0.8310 -0.8307 -0.5417 -0.5414 -0.4288 -0.4274 -0.4269 -0.4222 6.7476 6.7616 7.1729 7.2014 7.5658 7.5668 8.3536 8.3737 9.1936 9.1970 9.4655 9.4930 9.6588 9.6783 k = 0.0341 0.0197 0.0557 ( 6805 PWs) bands (ev): -39.8757 -39.8757 -39.6027 -39.6027 -3.4568 -3.4568 -0.8357 -0.8331 -0.8318 -0.8317 -0.5424 -0.5423 -0.4282 -0.4273 -0.4266 -0.4231 6.9149 6.9285 7.2714 7.2986 7.5712 7.5728 8.3193 8.3368 9.1748 9.1789 9.3816 9.4118 9.5074 9.5322 k = 0.0273 0.0157 0.0445 ( 6821 PWs) bands (ev): -39.8757 -39.8757 -39.6026 -39.6026 -3.4659 -3.4659 -0.8355 -0.8336 -0.8327 -0.8323 -0.5431 -0.5430 -0.4278 -0.4271 -0.4263 -0.4238 7.0759 7.0886 7.3600 7.3845 7.5787 7.5806 8.2737 8.2872 9.1570 9.1620 9.3061 9.3376 9.3760 9.4058 k = 0.0205 0.0118 0.0334 ( 6833 PWs) bands (ev): -39.8758 -39.8758 -39.6026 -39.6026 -3.4731 -3.4730 -0.8353 -0.8340 -0.8333 -0.8329 -0.5436 -0.5436 -0.4274 -0.4269 -0.4262 -0.4245 7.2237 7.2343 7.4384 7.4578 7.5900 7.5915 8.2148 8.2235 9.1377 9.1437 9.2445 9.2712 9.2758 9.3046 k = 0.0136 0.0079 0.0223 ( 6845 PWs) bands (ev): -39.8758 -39.8758 -39.6026 -39.6026 -3.4781 -3.4781 -0.8351 -0.8343 -0.8339 -0.8335 -0.5440 -0.5440 -0.4270 -0.4266 -0.4261 -0.4252 7.3426 7.3484 7.5133 7.5236 7.6052 7.6056 8.1447 8.1486 9.1147 9.1192 9.2035 9.2100 9.2232 9.2327 k = 0.0068 0.0039 0.0111 ( 6855 PWs) bands (ev): -39.8758 -39.8758 -39.6026 -39.6026 -3.4812 -3.4812 -0.8348 -0.8344 -0.8342 -0.8340 -0.5442 -0.5442 -0.4267 -0.4264 -0.4261 -0.4257 7.4101 7.4110 7.5883 7.5902 7.6192 7.6195 8.0762 8.0770 9.0926 9.0935 9.1833 9.1839 9.1896 9.1909 k = 0.0000 0.0000 0.0000 ( 6855 PWs) bands (ev): -39.8758 -39.8758 -39.6026 -39.6026 -3.4822 -3.4822 -0.8344 -0.8344 -0.8344 -0.8344 -0.5443 -0.5443 -0.4262 -0.4262 -0.4262 -0.4262 7.4288 7.4288 7.6251 7.6251 7.6251 7.6251 8.0436 8.0436 9.0831 9.0831 9.1776 9.1776 9.1776 9.1776 k = 0.0000 0.0000 0.0000 ( 6855 PWs) bands (ev): -39.8758 -39.8758 -39.6026 -39.6026 -3.4822 -3.4822 -0.8344 -0.8344 -0.8344 -0.8344 -0.5443 -0.5443 -0.4262 -0.4262 -0.4262 -0.4262 7.4288 7.4288 7.6251 7.6251 7.6251 7.6251 8.0436 8.0436 9.0831 9.0831 9.1776 9.1776 9.1776 9.1776 k = 0.0111 0.0064 0.0045 ( 6855 PWs) bands (ev): -39.8758 -39.8758 -39.6026 -39.6026 -3.4812 -3.4812 -0.8348 -0.8343 -0.8343 -0.8340 -0.5442 -0.5442 -0.4267 -0.4263 -0.4263 -0.4257 7.4102 7.4102 7.5886 7.5886 7.6206 7.6212 8.0761 8.0761 9.0931 9.0931 9.1833 9.1833 9.1905 9.1905 k = 0.0222 0.0128 0.0091 ( 6852 PWs) bands (ev): -39.8758 -39.8758 -39.6026 -39.6026 -3.4782 -3.4782 -0.8351 -0.8341 -0.8341 -0.8335 -0.5440 -0.5440 -0.4270 -0.4264 -0.4264 -0.4251 7.3396 7.3396 7.5254 7.5254 7.6077 7.6089 8.1426 8.1426 9.1188 9.1188 9.2000 9.2001 9.2328 9.2328 k = 0.0333 0.0192 0.0136 ( 6825 PWs) bands (ev): -39.8758 -39.8758 -39.6026 -39.6026 -3.4731 -3.4731 -0.8354 -0.8337 -0.8337 -0.8329 -0.5436 -0.5436 -0.4273 -0.4266 -0.4266 -0.4245 7.2102 7.2102 7.4802 7.4802 7.5872 7.5889 8.2071 8.2071 9.1530 9.1530 9.2272 9.2274 9.3099 9.3099 k = 0.0444 0.0257 0.0181 ( 6825 PWs) bands (ev): -39.8757 -39.8757 -39.6026 -39.6026 -3.4660 -3.4660 -0.8357 -0.8331 -0.8331 -0.8323 -0.5431 -0.5431 -0.4276 -0.4269 -0.4269 -0.4237 7.0487 7.0487 7.4441 7.4441 7.5599 7.5621 8.2563 8.2563 9.1927 9.1927 9.2636 9.2640 9.4199 9.4199 k = 0.0556 0.0321 0.0227 ( 6819 PWs) bands (ev): -39.8757 -39.8757 -39.6027 -39.6027 -3.4569 -3.4569 -0.8358 -0.8323 -0.8323 -0.8317 -0.5424 -0.5424 -0.4277 -0.4272 -0.4272 -0.4230 6.8725 6.8725 7.4080 7.4080 7.5268 7.5295 8.2887 8.2887 9.2376 9.2376 9.3079 9.3085 9.5562 9.5562 k = 0.0667 0.0385 0.0272 ( 6819 PWs) bands (ev): -39.8757 -39.8757 -39.6027 -39.6027 -3.4459 -3.4459 -0.8360 -0.8314 -0.8314 -0.8311 -0.5415 -0.5415 -0.4278 -0.4277 -0.4277 -0.4221 6.6888 6.6888 7.3694 7.3694 7.4890 7.4922 8.3067 8.3067 9.2876 9.2876 9.3587 9.3595 9.7113 9.7113 k = 0.0778 0.0449 0.0318 ( 6813 PWs) bands (ev): -39.8756 -39.8756 -39.6027 -39.6027 -3.4328 -3.4328 -0.8360 -0.8304 -0.8303 -0.8303 -0.5406 -0.5406 -0.4282 -0.4282 -0.4278 -0.4212 6.5010 6.5010 7.3282 7.3282 7.4476 7.4512 8.3135 8.3135 9.3416 9.3416 9.4142 9.4153 9.8792 9.8792 k = 0.0889 0.0513 0.0363 ( 6795 PWs) bands (ev): -39.8756 -39.8756 -39.6027 -39.6027 -3.4178 -3.4178 -0.8361 -0.8297 -0.8290 -0.8290 -0.5394 -0.5394 -0.4287 -0.4287 -0.4276 -0.4203 6.3111 6.3111 7.2847 7.2847 7.4035 7.4074 8.3119 8.3119 9.3983 9.3983 9.4727 9.4742 10.0556 10.0556 k = 0.1000 0.0577 0.0408 ( 6795 PWs) bands (ev): -39.8755 -39.8755 -39.6028 -39.6028 -3.4009 -3.4009 -0.8360 -0.8290 -0.8276 -0.8276 -0.5381 -0.5381 -0.4293 -0.4293 -0.4274 -0.4193 6.1203 6.1203 7.2394 7.2394 7.3574 7.3617 8.3040 8.3040 9.4563 9.4563 9.5325 9.5343 10.2371 10.2371 k = 0.1111 0.0642 0.0454 ( 6795 PWs) bands (ev): -39.8755 -39.8755 -39.6028 -39.6028 -3.3822 -3.3822 -0.8360 -0.8282 -0.8259 -0.8259 -0.5367 -0.5367 -0.4299 -0.4299 -0.4272 -0.4182 5.9293 5.9293 7.1930 7.1930 7.3101 7.3147 8.2912 8.2912 9.5136 9.5136 9.5915 9.5938 10.4216 10.4216 k = 0.1222 0.0706 0.0499 ( 6798 PWs) bands (ev): -39.8754 -39.8754 -39.6029 -39.6029 -3.3615 -3.3615 -0.8359 -0.8275 -0.8240 -0.8240 -0.5351 -0.5351 -0.4306 -0.4306 -0.4268 -0.4171 5.7389 5.7389 7.1458 7.1458 7.2622 7.2670 8.2748 8.2748 9.5683 9.5683 9.6477 9.6505 10.6074 10.6074 k = 0.1333 0.0770 0.0544 ( 6804 PWs) bands (ev): -39.8753 -39.8753 -39.6029 -39.6029 -3.3391 -3.3391 -0.8357 -0.8268 -0.8220 -0.8220 -0.5334 -0.5334 -0.4312 -0.4312 -0.4263 -0.4159 5.5494 5.5494 7.0985 7.0985 7.2140 7.2191 8.2555 8.2555 9.6183 9.6183 9.6988 9.7020 10.7931 10.7931 k = 0.1444 0.0834 0.0590 ( 6804 PWs) bands (ev): -39.8753 -39.8753 -39.6030 -39.6030 -3.3149 -3.3149 -0.8355 -0.8261 -0.8196 -0.8196 -0.5316 -0.5316 -0.4318 -0.4318 -0.4257 -0.4147 5.3612 5.3612 7.0512 7.0512 7.1661 7.1713 8.2342 8.2342 9.6614 9.6614 9.7423 9.7459 10.9779 10.9779 k = 0.1556 0.0898 0.0635 ( 6813 PWs) bands (ev): -39.8752 -39.8752 -39.6030 -39.6030 -3.2889 -3.2889 -0.8353 -0.8254 -0.8171 -0.8171 -0.5296 -0.5296 -0.4324 -0.4324 -0.4250 -0.4134 5.1746 5.1746 7.0043 7.0043 7.1187 7.1241 8.2112 8.2112 9.6955 9.6955 9.7759 9.7798 11.1610 11.1610 k = 0.1667 0.0962 0.0680 ( 6807 PWs) bands (ev): -39.8751 -39.8751 -39.6031 -39.6031 -3.2614 -3.2614 -0.8351 -0.8247 -0.8143 -0.8143 -0.5275 -0.5275 -0.4329 -0.4329 -0.4243 -0.4121 4.9899 4.9899 6.9582 6.9582 7.0720 7.0776 8.1869 8.1869 9.7186 9.7186 9.7978 9.8018 11.3416 11.3416 k = 0.1778 0.1026 0.0726 ( 6789 PWs) bands (ev): -39.8750 -39.8750 -39.6032 -39.6032 -3.2322 -3.2322 -0.8348 -0.8240 -0.8112 -0.8112 -0.5254 -0.5254 -0.4333 -0.4333 -0.4234 -0.4108 4.8072 4.8072 6.9129 6.9129 7.0264 7.0321 8.1619 8.1619 9.7296 9.7296 9.8066 9.8106 11.4890 11.4890 k = 0.1889 0.1091 0.0771 ( 6774 PWs) bands (ev): -39.8749 -39.8749 -39.6032 -39.6032 -3.2015 -3.2015 -0.8345 -0.8234 -0.8079 -0.8079 -0.5231 -0.5231 -0.4335 -0.4335 -0.4224 -0.4094 4.6268 4.6268 6.8687 6.8687 6.9819 6.9877 8.1363 8.1363 9.7281 9.7281 9.8021 9.8059 11.5238 11.5238 k = 0.2000 0.1155 0.0816 ( 6768 PWs) bands (ev): -39.8749 -39.8749 -39.6033 -39.6033 -3.1694 -3.1694 -0.8342 -0.8228 -0.8042 -0.8042 -0.5208 -0.5208 -0.4336 -0.4336 -0.4214 -0.4081 4.4488 4.4488 6.8257 6.8257 6.9387 6.9447 8.1104 8.1104 9.7147 9.7147 9.7851 9.7886 11.5741 11.5741 k = 0.2111 0.1219 0.0862 ( 6774 PWs) bands (ev): -39.8748 -39.8748 -39.6033 -39.6033 -3.1360 -3.1360 -0.8339 -0.8222 -0.8002 -0.8002 -0.5184 -0.5184 -0.4334 -0.4334 -0.4202 -0.4066 4.2734 4.2734 6.7841 6.7841 6.8970 6.9030 8.0844 8.0844 9.6904 9.6904 9.7570 9.7600 11.6406 11.6406 k = 0.2222 0.1283 0.0907 ( 6786 PWs) bands (ev): -39.8747 -39.8747 -39.6034 -39.6034 -3.1013 -3.1013 -0.8336 -0.8217 -0.7959 -0.7959 -0.5161 -0.5161 -0.4329 -0.4329 -0.4190 -0.4052 4.1007 4.1007 6.7438 6.7438 6.8567 6.8628 8.0585 8.0585 9.6570 9.6570 9.7197 9.7222 11.7219 11.7219 k = 0.2333 0.1347 0.0953 ( 6787 PWs) bands (ev): -39.8746 -39.8746 -39.6035 -39.6035 -3.0655 -3.0655 -0.8332 -0.8213 -0.7913 -0.7913 -0.5138 -0.5138 -0.4320 -0.4320 -0.4177 -0.4037 3.9309 3.9309 6.7051 6.7051 6.8181 6.8242 8.0329 8.0329 9.6163 9.6163 9.6750 9.6771 11.8163 11.8163 k = 0.2444 0.1411 0.0998 ( 6790 PWs) bands (ev): -39.8745 -39.8745 -39.6036 -39.6036 -3.0287 -3.0287 -0.8329 -0.8209 -0.7862 -0.7862 -0.5115 -0.5115 -0.4307 -0.4307 -0.4163 -0.4023 3.7641 3.7641 6.6680 6.6680 6.7811 6.7872 8.0076 8.0076 9.5700 9.5700 9.6250 9.6265 11.9222 11.9222 k = 0.2556 0.1475 0.1043 ( 6805 PWs) bands (ev): -39.8744 -39.8744 -39.6037 -39.6037 -2.9911 -2.9911 -0.8326 -0.8206 -0.7808 -0.7808 -0.5094 -0.5094 -0.4288 -0.4288 -0.4148 -0.4008 3.6004 3.6004 6.6324 6.6324 6.7458 6.7518 7.9829 7.9829 9.5196 9.5196 9.5711 9.5722 12.0381 12.0381 k = 0.2667 0.1540 0.1089 ( 6799 PWs) bands (ev): -39.8743 -39.8743 -39.6037 -39.6037 -2.9527 -2.9527 -0.8322 -0.8203 -0.7750 -0.7750 -0.5075 -0.5075 -0.4263 -0.4263 -0.4133 -0.3994 3.4401 3.4401 6.5985 6.5985 6.7122 6.7182 7.9588 7.9588 9.4665 9.4665 9.5148 9.5155 12.1627 12.1627 k = 0.2778 0.1604 0.1134 ( 6796 PWs) bands (ev): -39.8743 -39.8743 -39.6038 -39.6038 -2.9138 -2.9138 -0.8318 -0.8201 -0.7688 -0.7688 -0.5057 -0.5057 -0.4230 -0.4230 -0.4117 -0.3979 3.2832 3.2832 6.5663 6.5663 6.6803 6.6863 7.9355 7.9355 9.4119 9.4119 9.4572 9.4575 12.2949 12.2949 k = 0.2889 0.1668 0.1179 ( 6796 PWs) bands (ev): -39.8742 -39.8742 -39.6039 -39.6039 -2.8744 -2.8744 -0.8315 -0.8199 -0.7622 -0.7622 -0.5042 -0.5042 -0.4189 -0.4189 -0.4101 -0.3965 3.1299 3.1299 6.5357 6.5357 6.6502 6.6560 7.9129 7.9129 9.3567 9.3567 9.3991 9.3992 12.4338 12.4338 k = 0.3000 0.1732 0.1225 ( 6784 PWs) bands (ev): -39.8741 -39.8741 -39.6039 -39.6039 -2.8349 -2.8349 -0.8311 -0.8198 -0.7552 -0.7552 -0.5030 -0.5030 -0.4139 -0.4139 -0.4084 -0.3951 2.9804 2.9804 6.5069 6.5069 6.6218 6.6275 7.8912 7.8912 9.3016 9.3016 9.3412 9.3414 12.5785 12.5785 k = 0.3111 0.1796 0.1270 ( 6790 PWs) bands (ev): -39.8740 -39.8740 -39.6040 -39.6040 -2.7955 -2.7955 -0.8308 -0.8197 -0.7479 -0.7479 -0.5020 -0.5020 -0.4078 -0.4078 -0.4067 -0.3938 2.8349 2.8349 6.4797 6.4797 6.5951 6.6008 7.8705 7.8705 9.2472 9.2472 9.2843 9.2847 12.7267 12.7267 k = 0.3222 0.1860 0.1315 ( 6790 PWs) bands (ev): -39.8739 -39.8739 -39.6041 -39.6041 -2.7562 -2.7562 -0.8304 -0.8197 -0.7403 -0.7403 -0.5012 -0.5012 -0.4050 -0.4007 -0.4007 -0.3925 2.6936 2.6936 6.4542 6.4542 6.5702 6.5757 7.8507 7.8507 9.1942 9.1942 9.2288 9.2294 12.8206 12.8206 k = 0.3333 0.1925 0.1361 ( 6790 PWs) bands (ev): -39.8738 -39.8738 -39.6041 -39.6041 -2.7175 -2.7175 -0.8301 -0.8198 -0.7324 -0.7324 -0.5007 -0.5007 -0.4033 -0.3924 -0.3924 -0.3912 2.5567 2.5567 6.4305 6.4305 6.5470 6.5523 7.8320 7.8320 9.1429 9.1429 9.1752 9.1760 12.8471 12.8471 k = 0.3444 0.1989 0.1406 ( 6790 PWs) bands (ev): -39.8738 -39.8738 -39.6042 -39.6042 -2.6795 -2.6795 -0.8297 -0.8199 -0.7243 -0.7243 -0.5004 -0.5004 -0.4016 -0.3900 -0.3830 -0.3830 2.4245 2.4245 6.4084 6.4084 6.5256 6.5306 7.8143 7.8143 9.0936 9.0936 9.1239 9.1248 12.8693 12.8693 k = 0.3556 0.2053 0.1452 ( 6793 PWs) bands (ev): -39.8737 -39.8737 -39.6042 -39.6042 -2.6425 -2.6425 -0.8294 -0.8200 -0.7161 -0.7161 -0.5002 -0.5002 -0.3999 -0.3889 -0.3723 -0.3723 2.2974 2.2974 6.3879 6.3879 6.5057 6.5106 7.7978 7.7978 9.0467 9.0467 9.0751 9.0761 12.8894 12.8894 k = 0.3667 0.2117 0.1497 ( 6796 PWs) bands (ev): -39.8736 -39.8736 -39.6043 -39.6043 -2.6067 -2.6067 -0.8290 -0.8202 -0.7080 -0.7080 -0.5002 -0.5002 -0.3982 -0.3879 -0.3603 -0.3603 2.1755 2.1755 6.3691 6.3691 6.4876 6.4921 7.7823 7.7823 9.0025 9.0025 9.0291 9.0301 12.9077 12.9077 k = 0.3778 0.2181 0.1542 ( 6808 PWs) bands (ev): -39.8736 -39.8736 -39.6044 -39.6044 -2.5725 -2.5725 -0.8286 -0.8204 -0.7000 -0.7000 -0.5003 -0.5003 -0.3966 -0.3870 -0.3471 -0.3471 2.0594 2.0594 6.3519 6.3519 6.4710 6.4753 7.7681 7.7681 8.9611 8.9611 8.9862 8.9872 12.9245 12.9245 k = 0.3889 0.2245 0.1588 ( 6814 PWs) bands (ev): -39.8735 -39.8735 -39.6044 -39.6044 -2.5401 -2.5401 -0.8283 -0.8207 -0.6922 -0.6922 -0.5004 -0.5004 -0.3950 -0.3861 -0.3328 -0.3328 1.9495 1.9495 6.3363 6.3363 6.4561 6.4601 7.7550 7.7550 8.9228 8.9228 8.9464 8.9474 12.9398 12.9398 k = 0.4000 0.2309 0.1633 ( 6799 PWs) bands (ev): -39.8734 -39.8734 -39.6044 -39.6044 -2.5098 -2.5098 -0.8279 -0.8210 -0.6848 -0.6848 -0.5006 -0.5006 -0.3935 -0.3854 -0.3174 -0.3174 1.8464 1.8464 6.3223 6.3223 6.4427 6.4464 7.7431 7.7431 8.8876 8.8876 8.9100 8.9110 12.9537 12.9537 k = 0.4111 0.2374 0.1678 ( 6817 PWs) bands (ev): -39.8734 -39.8734 -39.6045 -39.6045 -2.4818 -2.4818 -0.8275 -0.8213 -0.6779 -0.6779 -0.5008 -0.5008 -0.3921 -0.3848 -0.3012 -0.3012 1.7506 1.7506 6.3098 6.3098 6.4309 6.4342 7.7325 7.7325 8.8559 8.8559 8.8771 8.8780 12.9661 12.9661 k = 0.4222 0.2438 0.1724 ( 6820 PWs) bands (ev): -39.8734 -39.8734 -39.6045 -39.6045 -2.4565 -2.4565 -0.8272 -0.8217 -0.6716 -0.6716 -0.5011 -0.5011 -0.3907 -0.3843 -0.2847 -0.2847 1.6629 1.6629 6.2989 6.2989 6.4205 6.4235 7.7230 7.7230 8.8276 8.8276 8.8478 8.8486 12.9771 12.9771 k = 0.4333 0.2502 0.1769 ( 6823 PWs) bands (ev): -39.8733 -39.8733 -39.6046 -39.6046 -2.4340 -2.4340 -0.8268 -0.8220 -0.6659 -0.6659 -0.5013 -0.5013 -0.3895 -0.3839 -0.2682 -0.2682 1.5841 1.5841 6.2894 6.2894 6.4117 6.4142 7.7148 7.7148 8.8028 8.8028 8.8222 8.8229 12.9867 12.9867 k = 0.4444 0.2566 0.1814 ( 6811 PWs) bands (ev): -39.8733 -39.8733 -39.6046 -39.6046 -2.4146 -2.4146 -0.8264 -0.8224 -0.6611 -0.6611 -0.5015 -0.5015 -0.3883 -0.3836 -0.2524 -0.2524 1.5150 1.5150 6.2815 6.2815 6.4042 6.4064 7.7079 7.7079 8.7818 8.7818 8.8004 8.8011 12.9948 12.9948 k = 0.4556 0.2630 0.1860 ( 6802 PWs) bands (ev): -39.8732 -39.8732 -39.6046 -39.6046 -2.3984 -2.3984 -0.8260 -0.8228 -0.6570 -0.6570 -0.5017 -0.5017 -0.3873 -0.3835 -0.2379 -0.2379 1.4567 1.4567 6.2750 6.2750 6.3982 6.4000 7.7022 7.7022 8.7645 8.7645 8.7825 8.7830 13.0015 13.0015 k = 0.4667 0.2694 0.1905 ( 6802 PWs) bands (ev): -39.8732 -39.8732 -39.6046 -39.6046 -2.3857 -2.3857 -0.8256 -0.8232 -0.6538 -0.6538 -0.5018 -0.5018 -0.3864 -0.3835 -0.2255 -0.2255 1.4100 1.4100 6.2700 6.2700 6.3936 6.3950 7.6978 7.6978 8.7509 8.7509 8.7685 8.7689 13.0067 13.0067 k = 0.4778 0.2758 0.1951 ( 6796 PWs) bands (ev): -39.8732 -39.8732 -39.6046 -39.6046 -2.3765 -2.3765 -0.8252 -0.8236 -0.6516 -0.6516 -0.5019 -0.5019 -0.3856 -0.3836 -0.2160 -0.2160 1.3759 1.3759 6.2664 6.2664 6.3904 6.3913 7.6946 7.6946 8.7412 8.7412 8.7585 8.7588 13.0104 13.0104 k = 0.4889 0.2823 0.1996 ( 6784 PWs) bands (ev): -39.8732 -39.8732 -39.6046 -39.6046 -2.3710 -2.3710 -0.8248 -0.8240 -0.6502 -0.6502 -0.5020 -0.5020 -0.3849 -0.3839 -0.2101 -0.2101 1.3551 1.3551 6.2643 6.2643 6.3886 6.3891 7.6927 7.6927 8.7354 8.7354 8.7525 8.7527 13.0126 13.0126 k = 0.5000 0.2887 0.2041 ( 6778 PWs) bands (ev): -39.8732 -39.8732 -39.6046 -39.6046 -2.3691 -2.3691 -0.8244 -0.8244 -0.6497 -0.6497 -0.5020 -0.5020 -0.3843 -0.3843 -0.2080 -0.2080 1.3481 1.3481 6.2635 6.2635 6.3882 6.3882 7.6921 7.6921 8.7334 8.7334 8.7506 8.7506 13.0134 13.0134 k = 0.5000 0.2887 0.2041 ( 6778 PWs) bands (ev): -39.8732 -39.8732 -39.6046 -39.6046 -2.3691 -2.3691 -0.8244 -0.8244 -0.6497 -0.6497 -0.5020 -0.5020 -0.3843 -0.3843 -0.2080 -0.2080 1.3481 1.3481 6.2635 6.2635 6.3882 6.3882 7.6921 7.6921 8.7334 8.7334 8.7506 8.7506 13.0134 13.0134 k = 0.5039 0.2774 0.2105 ( 6792 PWs) bands (ev): -39.8732 -39.8732 -39.6046 -39.6046 -2.3687 -2.3679 -0.8243 -0.8243 -0.6533 -0.6462 -0.5022 -0.5017 -0.3844 -0.3844 -0.2107 -0.2050 1.3484 1.3492 6.2483 6.2517 6.3742 6.3744 7.7079 7.7114 8.7399 8.7402 8.7571 8.7572 13.0165 13.0173 k = 0.5078 0.2661 0.2169 ( 6800 PWs) bands (ev): -39.8732 -39.8732 -39.6046 -39.6046 -2.3667 -2.3652 -0.8241 -0.8241 -0.6569 -0.6428 -0.5021 -0.5011 -0.3846 -0.3846 -0.2130 -0.2018 1.3501 1.3517 6.2024 6.2093 6.3396 6.3405 7.7549 7.7613 8.7579 8.7587 8.7785 8.7790 13.0267 13.0282 k = 0.5117 0.2548 0.2233 ( 6806 PWs) bands (ev): -39.8732 -39.8732 -39.6047 -39.6047 -2.3632 -2.3609 -0.8237 -0.8237 -0.6605 -0.6394 -0.5019 -0.5005 -0.3849 -0.3849 -0.2151 -0.1982 1.3533 1.3556 6.1229 6.1325 6.2975 6.2989 7.8227 7.8311 8.7870 8.7882 8.8169 8.8177 13.0438 13.0460 k = 0.5156 0.2436 0.2296 ( 6808 PWs) bands (ev): -39.8732 -39.8732 -39.6047 -39.6047 -2.3582 -2.3551 -0.8232 -0.8231 -0.6642 -0.6362 -0.5014 -0.4996 -0.3854 -0.3852 -0.2167 -0.1944 1.3578 1.3609 6.0160 6.0269 6.2524 6.2536 7.8991 7.9088 8.8304 8.8315 8.8711 8.8722 13.0672 13.0702 k = 0.5195 0.2323 0.2360 ( 6816 PWs) bands (ev): -39.8732 -39.8732 -39.6047 -39.6047 -2.3517 -2.3478 -0.8226 -0.8223 -0.6679 -0.6330 -0.5007 -0.4986 -0.3860 -0.3857 -0.2180 -0.1904 1.3636 1.3676 5.8909 5.9026 6.2031 6.2039 7.9734 7.9836 8.8921 8.8926 8.9393 8.9406 13.0965 13.1003 k = 0.5234 0.2210 0.2424 ( 6808 PWs) bands (ev): -39.8731 -39.8731 -39.6047 -39.6047 -2.3436 -2.3390 -0.8219 -0.8214 -0.6716 -0.6299 -0.4997 -0.4975 -0.3867 -0.3862 -0.2189 -0.1860 1.3707 1.3756 5.7547 5.7668 6.1489 6.1492 8.0379 8.0478 8.9743 8.9748 9.0201 9.0216 13.1306 13.1351 k = 0.5273 0.2097 0.2488 ( 6807 PWs) bands (ev): -39.8731 -39.8731 -39.6047 -39.6047 -2.3342 -2.3287 -0.8211 -0.8202 -0.6753 -0.6268 -0.4986 -0.4963 -0.3876 -0.3868 -0.2194 -0.1815 1.3789 1.3848 5.6118 5.6243 6.0901 6.0901 8.0884 8.0975 9.0768 9.0787 9.1121 9.1138 13.1679 13.1732 k = 0.5312 0.1985 0.2552 ( 6811 PWs) bands (ev): -39.8731 -39.8731 -39.6047 -39.6047 -2.3234 -2.3171 -0.8201 -0.8189 -0.6790 -0.6239 -0.4972 -0.4949 -0.3886 -0.3874 -0.2194 -0.1766 1.3883 1.3952 5.4652 5.4781 6.0271 6.0275 8.1243 8.1324 9.1967 9.1997 9.2160 9.2183 13.2058 13.2117 k = 0.5352 0.1872 0.2615 ( 6807 PWs) bands (ev): -39.8731 -39.8731 -39.6047 -39.6047 -2.3113 -2.3041 -0.8191 -0.8173 -0.6827 -0.6211 -0.4955 -0.4935 -0.3897 -0.3880 -0.2190 -0.1715 1.3987 1.4067 5.3169 5.3302 5.9612 5.9619 8.1474 8.1544 9.3180 9.3202 9.3431 9.3480 13.2396 13.2460 k = 0.5391 0.1759 0.2679 ( 6803 PWs) bands (ev): -39.8731 -39.8731 -39.6048 -39.6048 -2.2979 -2.2899 -0.8181 -0.8156 -0.6864 -0.6183 -0.4936 -0.4920 -0.3909 -0.3887 -0.2180 -0.1661 1.4100 1.4191 5.1683 5.1820 5.8931 5.8940 8.1600 8.1660 9.4373 9.4393 9.4921 9.4989 13.2614 13.2675 k = 0.5430 0.1646 0.2743 ( 6795 PWs) bands (ev): -39.8730 -39.8730 -39.6048 -39.6048 -2.2833 -2.2745 -0.8169 -0.8136 -0.6900 -0.6156 -0.4914 -0.4904 -0.3922 -0.3893 -0.2166 -0.1605 1.4221 1.4324 5.0206 5.0348 5.8235 5.8246 8.1647 8.1697 9.5621 9.5642 9.6512 9.6597 13.2587 13.2635 k = 0.5469 0.1534 0.2807 ( 6795 PWs) bands (ev): -39.8730 -39.8730 -39.6048 -39.6048 -2.2676 -2.2579 -0.8157 -0.8115 -0.6936 -0.6130 -0.4891 -0.4889 -0.3935 -0.3899 -0.2146 -0.1545 1.4347 1.4463 4.8747 4.8894 5.7531 5.7544 8.1633 8.1675 9.6927 9.6949 9.8167 9.8267 13.2193 13.2217 k = 0.5508 0.1421 0.2870 ( 6795 PWs) bands (ev): -39.8730 -39.8730 -39.6048 -39.6048 -2.2510 -2.2404 -0.8145 -0.8091 -0.6972 -0.6105 -0.4872 -0.4865 -0.3949 -0.3904 -0.2120 -0.1481 1.4478 1.4608 4.7313 4.7466 5.6824 5.6838 8.1574 8.1608 9.8288 9.8310 9.9858 9.9975 13.1416 13.1417 k = 0.5547 0.1308 0.2934 ( 6802 PWs) bands (ev): -39.8729 -39.8729 -39.6049 -39.6049 -2.2334 -2.2219 -0.8133 -0.8065 -0.7007 -0.6081 -0.4856 -0.4836 -0.3963 -0.3909 -0.2088 -0.1414 1.4610 1.4755 4.5910 4.6071 5.6119 5.6134 8.1482 8.1509 9.9697 9.9720 10.1566 10.1698 13.0348 13.0365 k = 0.5586 0.1195 0.2998 ( 6806 PWs) bands (ev): -39.8729 -39.8729 -39.6049 -39.6049 -2.2151 -2.2026 -0.8121 -0.8036 -0.7042 -0.6057 -0.4840 -0.4807 -0.3978 -0.3913 -0.2050 -0.1344 1.4742 1.4903 4.4546 4.4715 5.5420 5.5436 8.1364 8.1385 10.1152 10.1176 10.3269 10.3418 12.9144 12.9166 k = 0.5625 0.1083 0.3062 ( 6800 PWs) bands (ev): -39.8729 -39.8729 -39.6049 -39.6049 -2.1960 -2.1827 -0.8109 -0.8006 -0.7075 -0.6033 -0.4825 -0.4775 -0.3992 -0.3916 -0.2004 -0.1269 1.4870 1.5049 4.3226 4.3404 5.4729 5.4746 8.1227 8.1243 10.2647 10.2672 10.4947 10.5113 12.7896 12.7916 k = 0.5664 0.0970 0.3126 ( 6801 PWs) bands (ev): -39.8728 -39.8728 -39.6049 -39.6049 -2.1765 -2.1622 -0.8097 -0.7973 -0.7108 -0.6010 -0.4810 -0.4743 -0.4006 -0.3918 -0.1952 -0.1190 1.4992 1.5189 4.1957 4.2145 5.4050 5.4068 8.1078 8.1089 10.4178 10.4206 10.6571 10.6757 12.6670 12.6683 k = 0.5703 0.0857 0.3189 ( 6805 PWs) bands (ev): -39.8728 -39.8728 -39.6050 -39.6050 -2.1566 -2.1414 -0.8086 -0.7939 -0.7141 -0.5988 -0.4796 -0.4709 -0.4020 -0.3919 -0.1891 -0.1106 1.5104 1.5321 4.0744 4.0943 5.3386 5.3404 8.0919 8.0925 10.5742 10.5773 10.8105 10.8312 12.5525 12.5525 k = 0.5742 0.0744 0.3253 ( 6807 PWs) bands (ev): -39.8728 -39.8728 -39.6050 -39.6050 -2.1364 -2.1203 -0.8075 -0.7903 -0.7172 -0.5966 -0.4783 -0.4675 -0.4033 -0.3918 -0.1823 -0.1018 1.5202 1.5439 3.9596 3.9807 5.2737 5.2756 8.0754 8.0756 10.7334 10.7370 10.9493 10.9721 12.4510 12.4526 k = 0.5781 0.0631 0.3317 ( 6795 PWs) bands (ev): -39.8727 -39.8727 -39.6050 -39.6050 -2.1162 -2.0991 -0.8065 -0.7865 -0.7202 -0.5944 -0.4772 -0.4641 -0.4046 -0.3916 -0.1746 -0.0924 1.5282 1.5540 3.8518 3.8742 5.2107 5.2126 8.0584 8.0586 10.8944 10.8993 11.0657 11.0899 12.3728 12.3761 k = 0.5820 0.0519 0.3381 ( 6797 PWs) bands (ev): -39.8727 -39.8727 -39.6051 -39.6051 -2.0960 -2.0780 -0.8056 -0.7826 -0.7231 -0.5923 -0.4761 -0.4608 -0.4058 -0.3913 -0.1662 -0.0826 1.5341 1.5619 3.7518 3.7756 5.1497 5.1516 8.0412 8.0418 11.0543 11.0637 11.1514 11.1731 12.3298 12.3341 k = 0.5859 0.0406 0.3445 ( 6803 PWs) bands (ev): -39.8726 -39.8726 -39.6051 -39.6051 -2.0761 -2.0573 -0.8047 -0.7786 -0.7258 -0.5902 -0.4752 -0.4575 -0.4069 -0.3908 -0.1569 -0.0724 1.5373 1.5673 3.6604 3.6855 5.0908 5.0926 8.0241 8.0251 11.1659 11.2084 11.2322 11.2429 12.3328 12.3367 k = 0.5898 0.0293 0.3508 ( 6804 PWs) bands (ev): -39.8726 -39.8726 -39.6051 -39.6051 -2.0567 -2.0370 -0.8040 -0.7746 -0.7283 -0.5882 -0.4745 -0.4544 -0.4079 -0.3902 -0.1469 -0.0618 1.5377 1.5697 3.5783 3.6047 5.0341 5.0359 8.0074 8.0087 11.1656 11.1991 11.3980 11.4008 12.3844 12.3862 k = 0.5938 0.0180 0.3572 ( 6810 PWs) bands (ev): -39.8726 -39.8726 -39.6051 -39.6051 -2.0379 -2.0174 -0.8033 -0.7707 -0.7306 -0.5863 -0.4739 -0.4514 -0.4089 -0.3895 -0.1363 -0.0509 1.5349 1.5688 3.5061 3.5337 4.9798 4.9816 7.9911 7.9928 11.1185 11.1483 11.5658 11.5668 12.4745 12.4759 k = 0.5977 0.0068 0.3636 ( 6806 PWs) bands (ev): -39.8726 -39.8726 -39.6052 -39.6052 -2.0199 -1.9987 -0.8028 -0.7670 -0.7325 -0.5844 -0.4734 -0.4487 -0.4097 -0.3887 -0.1253 -0.0399 1.5289 1.5646 3.4444 3.4731 4.9279 4.9297 7.9755 7.9774 11.0429 11.0698 11.7331 11.7333 12.5893 12.5941 k = 0.6016-0.0045 0.3700 ( 6806 PWs) bands (ev): -39.8725 -39.8725 -39.6052 -39.6052 -2.0030 -1.9811 -0.8024 -0.7638 -0.7339 -0.5827 -0.4731 -0.4462 -0.4105 -0.3878 -0.1139 -0.0289 1.5199 1.5570 3.3936 3.4231 4.8785 4.8803 7.9606 7.9629 10.9498 10.9745 11.8983 11.8985 12.7194 12.7276 k = 0.6055-0.0158 0.3764 ( 6808 PWs) bands (ev): -39.8725 -39.8725 -39.6052 -39.6052 -1.9873 -1.9649 -0.8021 -0.7612 -0.7346 -0.5811 -0.4729 -0.4440 -0.4112 -0.3869 -0.1026 -0.0182 1.5082 1.5465 3.3538 3.3839 4.8318 4.8334 7.9465 7.9491 10.8465 10.8694 12.0598 12.0602 12.8564 12.8677 k = 0.6094-0.0271 0.3827 ( 6813 PWs) bands (ev): -39.8725 -39.8725 -39.6052 -39.6052 -1.9729 -1.9501 -0.8019 -0.7596 -0.7343 -0.5796 -0.4728 -0.4421 -0.4118 -0.3859 -0.0917 -0.0081 1.4946 1.5337 3.3250 3.3554 4.7877 4.7893 7.9334 7.9363 10.7374 10.7589 12.2151 12.2158 12.9937 13.0079 k = 0.6133-0.0383 0.3891 ( 6814 PWs) bands (ev): -39.8725 -39.8725 -39.6053 -39.6053 -1.9602 -1.9370 -0.8018 -0.7590 -0.7330 -0.5783 -0.4727 -0.4404 -0.4123 -0.3850 -0.0815 0.0010 1.4799 1.5194 3.3068 3.3373 4.7464 4.7479 7.9213 7.9245 10.6253 10.6457 12.3608 12.3617 13.1253 13.1421 k = 0.6172-0.0496 0.3955 ( 6814 PWs) bands (ev): -39.8724 -39.8724 -39.6053 -39.6053 -1.9492 -1.9257 -0.8019 -0.7594 -0.7308 -0.5772 -0.4728 -0.4391 -0.4128 -0.3840 -0.0727 0.0087 1.4654 1.5048 3.2989 3.3291 4.7078 4.7093 7.9103 7.9138 10.5121 10.5315 12.4928 12.4938 13.2448 13.2638 k = 0.6211-0.0609 0.4019 ( 6813 PWs) bands (ev): -39.8724 -39.8724 -39.6053 -39.6053 -1.9401 -1.9166 -0.8020 -0.7605 -0.7282 -0.5764 -0.4729 -0.4381 -0.4132 -0.3831 -0.0657 0.0145 1.4524 1.4914 3.3005 3.3303 4.6722 4.6736 7.9005 7.9043 10.3989 10.4176 12.6062 12.6074 13.3454 13.3657 k = 0.6250-0.0722 0.4082 ( 6825 PWs) bands (ev): -39.8724 -39.8724 -39.6053 -39.6053 -1.9332 -1.9097 -0.8022 -0.7620 -0.7254 -0.5757 -0.4730 -0.4375 -0.4136 -0.3823 -0.0610 0.0180 1.4423 1.4806 3.3109 3.3400 4.6394 4.6408 7.8920 7.8960 10.2865 10.3046 12.6973 12.6987 13.4204 13.4408 k = 0.6250-0.0722 0.4082 ( 6825 PWs) bands (ev): -39.8724 -39.8724 -39.6053 -39.6053 -1.9332 -1.9097 -0.8022 -0.7620 -0.7254 -0.5757 -0.4730 -0.4375 -0.4136 -0.3823 -0.0610 0.0180 1.4423 1.4806 3.3109 3.3400 4.6394 4.6408 7.8920 7.8960 10.2865 10.3046 12.6973 12.6987 13.4204 13.4408 k = 0.6184-0.0684 0.4190 ( 6810 PWs) bands (ev): -39.8724 -39.8724 -39.6053 -39.6053 -1.9329 -1.9094 -0.8021 -0.7620 -0.7255 -0.5757 -0.4729 -0.4375 -0.4136 -0.3824 -0.0607 0.0183 1.4422 1.4805 3.3119 3.3409 4.6327 4.6345 7.9020 7.9060 10.2862 10.3044 12.6687 12.6754 13.4336 13.4610 k = 0.6118-0.0646 0.4297 ( 6812 PWs) bands (ev): -39.8724 -39.8724 -39.6053 -39.6053 -1.9323 -1.9086 -0.8017 -0.7620 -0.7258 -0.5755 -0.4727 -0.4374 -0.4136 -0.3827 -0.0598 0.0192 1.4421 1.4803 3.3148 3.3438 4.6132 4.6160 7.9318 7.9359 10.2854 10.3037 12.5974 12.6083 13.4590 13.4989 k = 0.6053-0.0608 0.4405 ( 6812 PWs) bands (ev): -39.8724 -39.8724 -39.6053 -39.6053 -1.9312 -1.9073 -0.8011 -0.7620 -0.7263 -0.5752 -0.4723 -0.4372 -0.4136 -0.3831 -0.0584 0.0208 1.4418 1.4800 3.3196 3.3486 4.5818 4.5857 7.9804 7.9847 10.2840 10.3025 12.4998 12.5129 13.4568 13.5007 k = 0.5987-0.0570 0.4512 ( 6810 PWs) bands (ev): -39.8724 -39.8724 -39.6053 -39.6053 -1.9296 -1.9056 -0.8002 -0.7621 -0.7270 -0.5749 -0.4717 -0.4370 -0.4137 -0.3837 -0.0564 0.0229 1.4415 1.4795 3.3264 3.3554 4.5399 4.5449 8.0467 8.0511 10.2820 10.3008 12.3880 12.4021 13.4039 13.4388 k = 0.5921-0.0532 0.4620 ( 6808 PWs) bands (ev): -39.8724 -39.8724 -39.6053 -39.6053 -1.9277 -1.9033 -0.7991 -0.7621 -0.7279 -0.5744 -0.4710 -0.4367 -0.4138 -0.3845 -0.0538 0.0257 1.4410 1.4789 3.3350 3.3640 4.4891 4.4953 8.1289 8.1335 10.2793 10.2984 12.2688 12.2834 13.3164 13.3419 k = 0.5855-0.0494 0.4727 ( 6801 PWs) bands (ev): -39.8724 -39.8724 -39.6053 -39.6053 -1.9254 -1.9007 -0.7977 -0.7622 -0.7289 -0.5739 -0.4703 -0.4363 -0.4138 -0.3854 -0.0507 0.0290 1.4402 1.4780 3.3456 3.3746 4.4311 4.4385 8.2251 8.2301 10.2757 10.2952 12.1464 12.1611 13.2130 13.2321 k = 0.5789-0.0456 0.4835 ( 6803 PWs) bands (ev): -39.8724 -39.8724 -39.6053 -39.6053 -1.9229 -1.8977 -0.7962 -0.7624 -0.7301 -0.5733 -0.4694 -0.4357 -0.4139 -0.3864 -0.0471 0.0328 1.4393 1.4768 3.3581 3.3870 4.3677 4.3762 8.3336 8.3388 10.2711 10.2912 12.0231 12.0379 13.1032 13.1179 k = 0.5724-0.0418 0.4942 ( 6796 PWs) bands (ev): -39.8724 -39.8724 -39.6053 -39.6053 -1.9200 -1.8944 -0.7944 -0.7625 -0.7315 -0.5726 -0.4685 -0.4350 -0.4140 -0.3876 -0.0431 0.0370 1.4381 1.4754 3.3724 3.4013 4.3004 4.3100 8.4524 8.4579 10.2653 10.2861 11.9007 11.9154 12.9916 13.0033 k = 0.5658-0.0380 0.5049 ( 6798 PWs) bands (ev): -39.8724 -39.8724 -39.6053 -39.6053 -1.9170 -1.8909 -0.7924 -0.7627 -0.7330 -0.5720 -0.4677 -0.4341 -0.4141 -0.3889 -0.0388 0.0417 1.4365 1.4736 3.3885 3.4175 4.2309 4.2417 8.5795 8.5855 10.2583 10.2799 11.7802 11.7949 12.8809 12.8905 k = 0.5592-0.0342 0.5157 ( 6799 PWs) bands (ev): -39.8724 -39.8724 -39.6053 -39.6053 -1.9138 -1.8872 -0.7902 -0.7630 -0.7345 -0.5713 -0.4668 -0.4331 -0.4142 -0.3904 -0.0341 0.0467 1.4346 1.4716 3.4065 3.4355 4.1605 4.1725 8.7130 8.7195 10.2497 10.2724 11.6628 11.6775 12.7729 12.7810 k = 0.5526-0.0304 0.5264 ( 6799 PWs) bands (ev): -39.8724 -39.8724 -39.6053 -39.6053 -1.9106 -1.8835 -0.7879 -0.7633 -0.7362 -0.5707 -0.4661 -0.4319 -0.4143 -0.3919 -0.0292 0.0518 1.4324 1.4691 3.4262 3.4552 4.0905 4.1037 8.8507 8.8578 10.2395 10.2635 11.5495 11.5642 12.6688 12.6761 k = 0.5461-0.0266 0.5372 ( 6793 PWs) bands (ev): -39.8724 -39.8724 -39.6053 -39.6053 -1.9073 -1.8798 -0.7855 -0.7636 -0.7379 -0.5700 -0.4654 -0.4305 -0.4143 -0.3935 -0.0243 0.0571 1.4298 1.4663 3.4476 3.4768 4.0221 4.0365 8.9901 8.9981 10.2278 10.2534 11.4412 11.4560 12.5701 12.5770 k = 0.5395-0.0228 0.5479 ( 6789 PWs) bands (ev): -39.8724 -39.8724 -39.6053 -39.6053 -1.9042 -1.8762 -0.7830 -0.7640 -0.7396 -0.5694 -0.4649 -0.4291 -0.4142 -0.3952 -0.0193 0.0623 1.4269 1.4633 3.4707 3.5001 3.9563 3.9717 9.1283 9.1375 10.2146 10.2424 11.3393 11.3540 12.4781 12.4849 k = 0.5329-0.0190 0.5587 ( 6795 PWs) bands (ev): -39.8724 -39.8724 -39.6053 -39.6053 -1.9013 -1.8729 -0.7805 -0.7645 -0.7413 -0.5689 -0.4644 -0.4276 -0.4140 -0.3969 -0.0145 0.0673 1.4238 1.4601 3.4954 3.5251 3.8939 3.9103 9.2614 9.2723 10.2007 10.2313 11.2453 11.2598 12.3944 12.4012 k = 0.5263-0.0152 0.5694 ( 6792 PWs) bands (ev): -39.8723 -39.8723 -39.6053 -39.6053 -1.8987 -1.8699 -0.7780 -0.7650 -0.7429 -0.5685 -0.4641 -0.4263 -0.4136 -0.3986 -0.0101 0.0720 1.4206 1.4568 3.5215 3.5517 3.8358 3.8530 9.3841 9.3973 10.1874 10.2217 11.1611 11.1751 12.3205 12.3274 k = 0.5197-0.0114 0.5801 ( 6788 PWs) bands (ev): -39.8723 -39.8723 -39.6053 -39.6053 -1.8964 -1.8674 -0.7757 -0.7655 -0.7443 -0.5681 -0.4638 -0.4252 -0.4129 -0.4003 -0.0062 0.0760 1.4175 1.4537 3.5487 3.5799 3.7828 3.8004 9.4894 9.5056 10.1770 10.2157 11.0896 11.1025 12.2585 12.2654 k = 0.5132-0.0076 0.5909 ( 6790 PWs) bands (ev): -39.8723 -39.8723 -39.6053 -39.6053 -1.8947 -1.8654 -0.7738 -0.7660 -0.7455 -0.5678 -0.4636 -0.4244 -0.4120 -0.4019 -0.0032 0.0792 1.4149 1.4511 3.5765 3.6097 3.7362 3.7532 9.5693 9.5888 10.1722 10.2154 11.0343 11.0452 12.2107 12.2175 k = 0.5066-0.0038 0.6016 ( 6796 PWs) bands (ev): -39.8723 -39.8723 -39.6053 -39.6053 -1.8936 -1.8641 -0.7724 -0.7664 -0.7463 -0.5676 -0.4635 -0.4240 -0.4111 -0.4032 -0.0011 0.0813 1.4130 1.4492 3.6024 3.6406 3.6984 3.7119 9.6174 9.6394 10.1735 10.2199 10.9996 11.0075 12.1797 12.1863 k = 0.5000-0.0000 0.6124 ( 6796 PWs) bands (ev): -39.8723 -39.8723 -39.6053 -39.6053 -1.8932 -1.8637 -0.7720 -0.7665 -0.7466 -0.5675 -0.4635 -0.4239 -0.4106 -0.4037 -0.0004 0.0821 1.4123 1.4484 3.6159 3.6659 3.6791 3.6848 9.6327 9.6554 10.1760 10.2234 10.9883 10.9940 12.1687 12.1751 k = 0.5000-0.0000 0.6124 ( 6796 PWs) bands (ev): -39.8723 -39.8723 -39.6053 -39.6053 -1.8932 -1.8637 -0.7720 -0.7665 -0.7466 -0.5675 -0.4635 -0.4239 -0.4106 -0.4037 -0.0004 0.0821 1.4123 1.4484 3.6159 3.6659 3.6791 3.6848 9.6327 9.6554 10.1760 10.2234 10.9883 10.9940 12.1687 12.1751 k = 0.5000 0.0078 0.6013 ( 6796 PWs) bands (ev): -39.8723 -39.8723 -39.6053 -39.6053 -1.8941 -1.8647 -0.7724 -0.7663 -0.7465 -0.5677 -0.4636 -0.4242 -0.4105 -0.4037 -0.0017 0.0808 1.4141 1.4504 3.5917 3.6279 3.7099 3.7264 9.6233 9.6449 10.1820 10.2282 10.9881 10.9985 12.1743 12.1815 k = 0.5000 0.0156 0.5903 ( 6800 PWs) bands (ev): -39.8723 -39.8723 -39.6053 -39.6053 -1.8970 -1.8677 -0.7735 -0.7657 -0.7465 -0.5680 -0.4637 -0.4252 -0.4100 -0.4036 -0.0056 0.0771 1.4196 1.4561 3.5548 3.5879 3.7621 3.7814 9.5969 9.6156 10.1975 10.2405 10.9915 11.0096 12.1910 12.2000 k = 0.5000 0.0234 0.5793 ( 6798 PWs) bands (ev): -39.8724 -39.8724 -39.6053 -39.6053 -1.9017 -1.8728 -0.7749 -0.7652 -0.7463 -0.5686 -0.4640 -0.4266 -0.4093 -0.4034 -0.0118 0.0711 1.4284 1.4651 3.5211 3.5538 3.8212 3.8410 9.5569 9.5721 10.2165 10.2553 11.0021 11.0276 12.2185 12.2296 k = 0.5000 0.0312 0.5682 ( 6798 PWs) bands (ev): -39.8724 -39.8724 -39.6053 -39.6053 -1.9083 -1.8797 -0.7765 -0.7649 -0.7460 -0.5693 -0.4643 -0.4284 -0.4085 -0.4031 -0.0201 0.0631 1.4400 1.4770 3.4934 3.5262 3.8850 3.9045 9.5074 9.5193 10.2326 10.2671 11.0227 11.0547 12.2559 12.2690 k = 0.5000 0.0390 0.5572 ( 6790 PWs) bands (ev): -39.8724 -39.8724 -39.6053 -39.6053 -1.9167 -1.8886 -0.7782 -0.7651 -0.7454 -0.5703 -0.4647 -0.4304 -0.4078 -0.4028 -0.0303 0.0533 1.4536 1.4909 3.4726 3.5057 3.9526 3.9716 9.4516 9.4606 10.2410 10.2710 11.0559 11.0930 12.3022 12.3169 k = 0.5000 0.0468 0.5462 ( 6792 PWs) bands (ev): -39.8724 -39.8724 -39.6053 -39.6053 -1.9267 -1.8993 -0.7800 -0.7657 -0.7445 -0.5715 -0.4653 -0.4327 -0.4071 -0.4024 -0.0418 0.0422 1.4685 1.5060 3.4597 3.4931 4.0236 4.0419 9.3918 9.3987 10.2390 10.2646 11.1028 11.1436 12.3558 12.3718 k = 0.5000 0.0546 0.5351 ( 6790 PWs) bands (ev): -39.8724 -39.8724 -39.6053 -39.6053 -1.9384 -1.9116 -0.7818 -0.7667 -0.7433 -0.5729 -0.4659 -0.4351 -0.4064 -0.4020 -0.0544 0.0301 1.4838 1.5213 3.4553 3.4889 4.0976 4.1152 9.3299 9.3352 10.2258 10.2472 11.1633 11.2065 12.4152 12.4320 k = 0.5000 0.0624 0.5241 ( 6790 PWs) bands (ev): -39.8724 -39.8724 -39.6053 -39.6053 -1.9516 -1.9256 -0.7837 -0.7682 -0.7418 -0.5745 -0.4665 -0.4377 -0.4058 -0.4016 -0.0676 0.0173 1.4987 1.5359 3.4600 3.4936 4.1744 4.1912 9.2669 9.2712 10.2023 10.2197 11.2358 11.2807 12.4785 12.4957 k = 0.5000 0.0702 0.5131 ( 6798 PWs) bands (ev): -39.8725 -39.8725 -39.6052 -39.6052 -1.9662 -1.9410 -0.7857 -0.7701 -0.7400 -0.5762 -0.4673 -0.4404 -0.4052 -0.4012 -0.0811 0.0042 1.5124 1.5491 3.4743 3.5078 4.2537 4.2697 9.2036 9.2076 10.1701 10.1838 11.3182 11.3646 12.5432 12.5604 k = 0.5000 0.0780 0.5020 ( 6796 PWs) bands (ev): -39.8725 -39.8725 -39.6052 -39.6052 -1.9821 -1.9577 -0.7876 -0.7723 -0.7381 -0.5781 -0.4681 -0.4431 -0.4046 -0.4008 -0.0947 -0.0091 1.5241 1.5601 3.4987 3.5317 4.3352 4.3506 9.1407 9.1447 10.1306 10.1411 11.4085 11.4563 12.6052 12.6221 k = 0.5000 0.0858 0.4910 ( 6804 PWs) bands (ev): -39.8725 -39.8725 -39.6052 -39.6052 -1.9991 -1.9756 -0.7896 -0.7747 -0.7359 -0.5801 -0.4690 -0.4460 -0.4041 -0.4003 -0.1080 -0.0222 1.5335 1.5685 3.5333 3.5656 4.4189 4.4335 9.0786 9.0829 10.0855 10.0931 11.5043 11.5541 12.6569 12.6734 k = 0.5000 0.0936 0.4800 ( 6804 PWs) bands (ev): -39.8725 -39.8725 -39.6052 -39.6052 -2.0170 -1.9945 -0.7916 -0.7773 -0.7336 -0.5822 -0.4700 -0.4490 -0.4035 -0.3999 -0.1208 -0.0350 1.5401 1.5738 3.5781 3.6095 4.5044 4.5183 9.0177 9.0225 10.0358 10.0410 11.6032 11.6559 12.6823 12.6996 k = 0.5000 0.1014 0.4689 ( 6816 PWs) bands (ev): -39.8726 -39.8726 -39.6052 -39.6052 -2.0358 -2.0143 -0.7936 -0.7801 -0.7311 -0.5844 -0.4710 -0.4521 -0.4030 -0.3994 -0.1330 -0.0475 1.5438 1.5760 3.6330 3.6633 4.5916 4.6048 8.9582 8.9634 9.9826 9.9858 11.7013 11.7587 12.6553 12.6759 k = 0.5000 0.1092 0.4579 ( 6818 PWs) bands (ev): -39.8726 -39.8726 -39.6051 -39.6051 -2.0552 -2.0347 -0.7955 -0.7829 -0.7285 -0.5866 -0.4722 -0.4552 -0.4025 -0.3989 -0.1444 -0.0594 1.5445 1.5750 3.6978 3.7268 4.6802 4.6928 8.9003 8.9059 9.9266 9.9282 11.7913 11.8564 12.5620 12.5895 k = 0.5000 0.1170 0.4469 ( 6820 PWs) bands (ev): -39.8727 -39.8727 -39.6051 -39.6051 -2.0752 -2.0557 -0.7975 -0.7859 -0.7258 -0.5889 -0.4734 -0.4584 -0.4019 -0.3983 -0.1550 -0.0708 1.5424 1.5711 3.7719 3.7996 4.7701 4.7820 8.8440 8.8501 9.8678 9.8692 11.8548 11.9307 12.4367 12.4756 k = 0.5000 0.1248 0.4358 ( 6818 PWs) bands (ev): -39.8727 -39.8727 -39.6051 -39.6051 -2.0954 -2.0769 -0.7994 -0.7888 -0.7230 -0.5912 -0.4748 -0.4616 -0.4013 -0.3977 -0.1648 -0.0815 1.5378 1.5646 3.8550 3.8813 4.8611 4.8724 8.7896 8.7960 9.8069 9.8092 11.8507 11.9274 12.3613 12.4026 k = 0.5000 0.1326 0.4248 ( 6820 PWs) bands (ev): -39.8727 -39.8727 -39.6050 -39.6050 -2.1159 -2.0984 -0.8014 -0.7918 -0.7201 -0.5936 -0.4762 -0.4648 -0.4006 -0.3971 -0.1736 -0.0917 1.5308 1.5557 3.9463 3.9712 4.9529 4.9636 8.7369 8.7436 9.7446 9.7480 11.7466 11.8034 12.3951 12.4182 k = 0.5000 0.1404 0.4138 ( 6822 PWs) bands (ev): -39.8728 -39.8728 -39.6050 -39.6050 -2.1363 -2.1199 -0.8032 -0.7947 -0.7170 -0.5959 -0.4777 -0.4681 -0.3999 -0.3964 -0.1815 -0.1013 1.5220 1.5450 4.0454 4.0689 5.0453 5.0554 8.6859 8.6929 9.6814 9.6857 11.5756 11.6151 12.4893 12.4966 k = 0.5000 0.1482 0.4027 ( 6822 PWs) bands (ev): -39.8728 -39.8728 -39.6050 -39.6050 -2.1566 -2.1412 -0.8051 -0.7975 -0.7139 -0.5983 -0.4793 -0.4713 -0.3991 -0.3956 -0.1886 -0.1104 1.5115 1.5327 4.1516 4.1738 5.1381 5.1476 8.6366 8.6439 9.6175 9.6227 11.3760 11.4052 12.6023 12.6045 k = 0.5000 0.1560 0.3917 ( 6816 PWs) bands (ev): -39.8728 -39.8728 -39.6050 -39.6050 -2.1766 -2.1622 -0.8069 -0.8003 -0.7107 -0.6007 -0.4809 -0.4745 -0.3982 -0.3948 -0.1948 -0.1189 1.4999 1.5192 4.2643 4.2852 5.2309 5.2399 8.5890 8.5965 9.5530 9.5590 11.1652 11.1880 12.7198 12.7267 k = 0.5000 0.1638 0.3807 ( 6816 PWs) bands (ev): -39.8729 -39.8729 -39.6049 -39.6049 -2.1962 -2.1828 -0.8086 -0.8030 -0.7074 -0.6031 -0.4826 -0.4775 -0.3972 -0.3940 -0.2002 -0.1269 1.4874 1.5050 4.3830 4.4028 5.3235 5.3319 8.5428 8.5506 9.4883 9.4950 10.9503 10.9688 12.8411 12.8507 k = 0.5000 0.1716 0.3696 ( 6816 PWs) bands (ev): -39.8729 -39.8729 -39.6049 -39.6049 -2.2153 -2.2028 -0.8103 -0.8055 -0.7041 -0.6055 -0.4843 -0.4805 -0.3961 -0.3932 -0.2048 -0.1344 1.4743 1.4903 4.5070 4.5258 5.4156 5.4234 8.4979 8.5059 9.4235 9.4308 10.7350 10.7504 12.9608 12.9715 k = 0.5000 0.1794 0.3586 ( 6810 PWs) bands (ev): -39.8729 -39.8729 -39.6049 -39.6049 -2.2337 -2.2221 -0.8119 -0.8079 -0.7006 -0.6080 -0.4861 -0.4833 -0.3950 -0.3924 -0.2087 -0.1415 1.4610 1.4754 4.6360 4.6537 5.5067 5.5140 8.4539 8.4623 9.3589 9.3667 10.5214 10.5345 13.0728 13.0833 k = 0.5000 0.1872 0.3476 ( 6808 PWs) bands (ev): -39.8730 -39.8730 -39.6048 -39.6048 -2.2512 -2.2406 -0.8135 -0.8102 -0.6971 -0.6105 -0.4880 -0.4858 -0.3939 -0.3916 -0.2120 -0.1482 1.4477 1.4606 4.7692 4.7860 5.5965 5.6033 8.4106 8.4193 9.2946 9.3028 10.3112 10.3224 13.1682 13.1774 k = 0.5000 0.1951 0.3365 ( 6810 PWs) bands (ev): -39.8730 -39.8730 -39.6048 -39.6048 -2.2679 -2.2582 -0.8149 -0.8123 -0.6936 -0.6130 -0.4899 -0.4881 -0.3927 -0.3907 -0.2146 -0.1545 1.4346 1.4462 4.9061 4.9221 5.6844 5.6907 8.3674 8.3764 9.2310 9.2397 10.1058 10.1156 13.2355 13.2430 k = 0.5000 0.2029 0.3255 ( 6808 PWs) bands (ev): -39.8730 -39.8730 -39.6048 -39.6048 -2.2835 -2.2747 -0.8163 -0.8143 -0.6900 -0.6156 -0.4919 -0.4901 -0.3916 -0.3899 -0.2166 -0.1605 1.4219 1.4322 5.0461 5.0614 5.7701 5.7758 8.3236 8.3329 9.1685 9.1775 9.9068 9.9154 13.2664 13.2731 k = 0.5000 0.2107 0.3145 ( 6806 PWs) bands (ev): -39.8731 -39.8731 -39.6048 -39.6048 -2.2980 -2.2901 -0.8176 -0.8161 -0.6863 -0.6183 -0.4938 -0.4918 -0.3905 -0.3891 -0.2180 -0.1662 1.4099 1.4190 5.1884 5.2031 5.8528 5.8580 8.2782 8.2878 9.1076 9.1168 9.7159 9.7236 13.2640 13.2708 k = 0.5000 0.2185 0.3034 ( 6800 PWs) bands (ev): -39.8731 -39.8731 -39.6047 -39.6047 -2.3114 -2.3043 -0.8188 -0.8177 -0.6827 -0.6211 -0.4956 -0.4934 -0.3894 -0.3883 -0.2190 -0.1716 1.3986 1.4065 5.3323 5.3464 5.9319 5.9366 8.2299 8.2399 9.0487 9.0581 9.5352 9.5423 13.2402 13.2467 k = 0.5000 0.2263 0.2924 ( 6804 PWs) bands (ev): -39.8731 -39.8731 -39.6047 -39.6047 -2.3235 -2.3172 -0.8199 -0.8191 -0.6790 -0.6239 -0.4972 -0.4949 -0.3884 -0.3876 -0.2194 -0.1767 1.3882 1.3951 5.4765 5.4901 6.0068 6.0110 8.1773 8.1876 8.9925 9.0019 9.3673 9.3742 13.2056 13.2116 k = 0.5000 0.2341 0.2814 ( 6814 PWs) bands (ev): -39.8731 -39.8731 -39.6047 -39.6047 -2.3343 -2.3288 -0.8209 -0.8204 -0.6753 -0.6269 -0.4986 -0.4963 -0.3875 -0.3869 -0.2194 -0.1815 1.3789 1.3847 5.6197 5.6328 6.0767 6.0803 8.1185 8.1291 8.9396 8.9491 9.2152 9.2221 13.1676 13.1729 k = 0.5000 0.2419 0.2703 ( 6814 PWs) bands (ev): -39.8731 -39.8731 -39.6047 -39.6047 -2.3437 -2.3391 -0.8218 -0.8215 -0.6716 -0.6299 -0.4998 -0.4975 -0.3867 -0.3863 -0.2189 -0.1861 1.3706 1.3755 5.7599 5.7724 6.1409 6.1440 8.0524 8.0632 8.8911 8.9002 9.0821 9.0893 13.1303 13.1348 k = 0.5000 0.2497 0.2593 ( 6812 PWs) bands (ev): -39.8732 -39.8732 -39.6047 -39.6047 -2.3517 -2.3478 -0.8226 -0.8224 -0.6679 -0.6330 -0.5007 -0.4986 -0.3859 -0.3857 -0.2180 -0.1904 1.3635 1.3676 5.8940 5.9060 6.1989 6.2016 7.9789 7.9895 8.8476 8.8562 8.9710 8.9782 13.0963 13.1000 k = 0.5000 0.2575 0.2483 ( 6810 PWs) bands (ev): -39.8732 -39.8732 -39.6047 -39.6047 -2.3582 -2.3552 -0.8232 -0.8231 -0.6642 -0.6362 -0.5014 -0.4996 -0.3854 -0.3852 -0.2167 -0.1944 1.3577 1.3609 6.0176 6.0287 6.2507 6.2529 7.9004 7.9103 8.8101 8.8178 8.8832 8.8900 13.0671 13.0701 k = 0.5000 0.2653 0.2372 ( 6802 PWs) bands (ev): -39.8732 -39.8732 -39.6047 -39.6047 -2.3632 -2.3609 -0.8237 -0.8237 -0.6605 -0.6395 -0.5019 -0.5005 -0.3849 -0.3849 -0.2151 -0.1982 1.3532 1.3556 6.1236 6.1332 6.2970 6.2989 7.8227 7.8312 8.7795 8.7856 8.8189 8.8246 13.0437 13.0459 k = 0.5000 0.2731 0.2262 ( 6806 PWs) bands (ev): -39.8732 -39.8732 -39.6047 -39.6047 -2.3667 -2.3652 -0.8241 -0.8241 -0.6569 -0.6428 -0.5021 -0.5011 -0.3846 -0.3846 -0.2130 -0.2018 1.3501 1.3517 6.2026 6.2095 6.3396 6.3406 7.7548 7.7611 8.7559 8.7593 8.7777 8.7809 13.0267 13.0282 k = 0.5000 0.2809 0.2152 ( 6786 PWs) bands (ev): -39.8732 -39.8732 -39.6046 -39.6046 -2.3687 -2.3679 -0.8243 -0.8243 -0.6533 -0.6462 -0.5022 -0.5017 -0.3844 -0.3844 -0.2107 -0.2050 1.3484 1.3492 6.2483 6.2517 6.3742 6.3744 7.7079 7.7113 8.7397 8.7403 8.7569 8.7574 13.0165 13.0173 k = 0.5000 0.2887 0.2041 ( 6778 PWs) bands (ev): -39.8732 -39.8732 -39.6046 -39.6046 -2.3691 -2.3691 -0.8244 -0.8244 -0.6497 -0.6497 -0.5020 -0.5020 -0.3843 -0.3843 -0.2080 -0.2080 1.3481 1.3481 6.2635 6.2635 6.3882 6.3882 7.6921 7.6921 8.7334 8.7334 8.7506 8.7506 13.0134 13.0134 k = 0.5000 0.2887 0.2041 ( 6778 PWs) bands (ev): -39.8732 -39.8732 -39.6046 -39.6046 -2.3691 -2.3691 -0.8244 -0.8244 -0.6497 -0.6497 -0.5020 -0.5020 -0.3843 -0.3843 -0.2080 -0.2080 1.3481 1.3481 6.2635 6.2635 6.3882 6.3882 7.6921 7.6921 8.7334 8.7334 8.7506 8.7506 13.0134 13.0134 k = 0.4961 0.2864 0.2169 ( 6792 PWs) bands (ev): -39.8732 -39.8732 -39.6046 -39.6046 -2.3687 -2.3679 -0.8243 -0.8243 -0.6533 -0.6462 -0.5022 -0.5017 -0.3844 -0.3844 -0.2107 -0.2050 1.3484 1.3492 6.2483 6.2517 6.3742 6.3744 7.7079 7.7114 8.7399 8.7402 8.7571 8.7572 13.0165 13.0173 k = 0.4922 0.2842 0.2296 ( 6800 PWs) bands (ev): -39.8732 -39.8732 -39.6046 -39.6046 -2.3667 -2.3652 -0.8241 -0.8241 -0.6569 -0.6428 -0.5021 -0.5011 -0.3846 -0.3846 -0.2130 -0.2018 1.3501 1.3517 6.2024 6.2093 6.3396 6.3405 7.7549 7.7613 8.7579 8.7587 8.7785 8.7790 13.0267 13.0282 k = 0.4883 0.2819 0.2424 ( 6806 PWs) bands (ev): -39.8732 -39.8732 -39.6047 -39.6047 -2.3632 -2.3609 -0.8237 -0.8237 -0.6605 -0.6394 -0.5019 -0.5005 -0.3849 -0.3849 -0.2151 -0.1982 1.3533 1.3556 6.1229 6.1325 6.2975 6.2989 7.8227 7.8311 8.7870 8.7882 8.8169 8.8177 13.0438 13.0460 k = 0.4844 0.2797 0.2552 ( 6808 PWs) bands (ev): -39.8732 -39.8732 -39.6047 -39.6047 -2.3582 -2.3551 -0.8232 -0.8231 -0.6642 -0.6362 -0.5014 -0.4996 -0.3854 -0.3852 -0.2167 -0.1944 1.3578 1.3609 6.0160 6.0269 6.2524 6.2536 7.8991 7.9088 8.8304 8.8315 8.8711 8.8722 13.0672 13.0702 k = 0.4805 0.2774 0.2679 ( 6816 PWs) bands (ev): -39.8732 -39.8732 -39.6047 -39.6047 -2.3517 -2.3478 -0.8226 -0.8223 -0.6679 -0.6330 -0.5007 -0.4986 -0.3860 -0.3857 -0.2180 -0.1904 1.3636 1.3676 5.8909 5.9026 6.2031 6.2039 7.9734 7.9836 8.8921 8.8926 8.9393 8.9406 13.0965 13.1003 k = 0.4766 0.2751 0.2807 ( 6808 PWs) bands (ev): -39.8731 -39.8731 -39.6047 -39.6047 -2.3436 -2.3390 -0.8219 -0.8214 -0.6716 -0.6299 -0.4997 -0.4975 -0.3867 -0.3862 -0.2189 -0.1860 1.3707 1.3756 5.7547 5.7668 6.1489 6.1492 8.0379 8.0478 8.9743 8.9748 9.0201 9.0216 13.1306 13.1351 k = 0.4727 0.2729 0.2934 ( 6807 PWs) bands (ev): -39.8731 -39.8731 -39.6047 -39.6047 -2.3342 -2.3287 -0.8211 -0.8202 -0.6753 -0.6268 -0.4986 -0.4963 -0.3876 -0.3868 -0.2194 -0.1815 1.3789 1.3848 5.6118 5.6243 6.0901 6.0901 8.0884 8.0975 9.0768 9.0787 9.1121 9.1138 13.1679 13.1732 k = 0.4688 0.2706 0.3062 ( 6811 PWs) bands (ev): -39.8731 -39.8731 -39.6047 -39.6047 -2.3234 -2.3171 -0.8201 -0.8189 -0.6790 -0.6239 -0.4972 -0.4949 -0.3886 -0.3874 -0.2194 -0.1766 1.3883 1.3952 5.4652 5.4781 6.0271 6.0275 8.1243 8.1324 9.1967 9.1997 9.2160 9.2183 13.2058 13.2117 k = 0.4648 0.2684 0.3189 ( 6807 PWs) bands (ev): -39.8731 -39.8731 -39.6047 -39.6047 -2.3113 -2.3041 -0.8191 -0.8173 -0.6827 -0.6211 -0.4955 -0.4935 -0.3897 -0.3880 -0.2190 -0.1715 1.3987 1.4067 5.3169 5.3302 5.9612 5.9619 8.1474 8.1544 9.3180 9.3202 9.3431 9.3480 13.2396 13.2460 k = 0.4609 0.2661 0.3317 ( 6803 PWs) bands (ev): -39.8731 -39.8731 -39.6048 -39.6048 -2.2979 -2.2899 -0.8181 -0.8156 -0.6864 -0.6183 -0.4936 -0.4920 -0.3909 -0.3887 -0.2180 -0.1661 1.4100 1.4191 5.1683 5.1820 5.8931 5.8940 8.1600 8.1660 9.4373 9.4393 9.4921 9.4989 13.2614 13.2675 k = 0.4570 0.2639 0.3445 ( 6795 PWs) bands (ev): -39.8730 -39.8730 -39.6048 -39.6048 -2.2833 -2.2745 -0.8169 -0.8136 -0.6900 -0.6156 -0.4914 -0.4904 -0.3922 -0.3893 -0.2166 -0.1605 1.4221 1.4324 5.0206 5.0348 5.8235 5.8246 8.1647 8.1697 9.5621 9.5642 9.6512 9.6597 13.2587 13.2635 k = 0.4531 0.2616 0.3572 ( 6795 PWs) bands (ev): -39.8730 -39.8730 -39.6048 -39.6048 -2.2676 -2.2579 -0.8157 -0.8115 -0.6936 -0.6130 -0.4891 -0.4889 -0.3935 -0.3899 -0.2146 -0.1545 1.4347 1.4463 4.8747 4.8894 5.7531 5.7544 8.1633 8.1675 9.6927 9.6949 9.8167 9.8267 13.2193 13.2217 k = 0.4492 0.2594 0.3700 ( 6795 PWs) bands (ev): -39.8730 -39.8730 -39.6048 -39.6048 -2.2510 -2.2404 -0.8145 -0.8091 -0.6972 -0.6105 -0.4872 -0.4865 -0.3949 -0.3904 -0.2120 -0.1481 1.4478 1.4608 4.7313 4.7466 5.6824 5.6838 8.1574 8.1608 9.8288 9.8310 9.9858 9.9975 13.1416 13.1417 k = 0.4453 0.2571 0.3827 ( 6802 PWs) bands (ev): -39.8729 -39.8729 -39.6049 -39.6049 -2.2334 -2.2219 -0.8133 -0.8065 -0.7007 -0.6081 -0.4856 -0.4836 -0.3963 -0.3909 -0.2088 -0.1414 1.4610 1.4755 4.5910 4.6071 5.6119 5.6134 8.1482 8.1509 9.9697 9.9720 10.1566 10.1698 13.0348 13.0365 k = 0.4414 0.2548 0.3955 ( 6806 PWs) bands (ev): -39.8729 -39.8729 -39.6049 -39.6049 -2.2151 -2.2026 -0.8121 -0.8036 -0.7042 -0.6057 -0.4840 -0.4807 -0.3978 -0.3913 -0.2050 -0.1344 1.4742 1.4903 4.4546 4.4715 5.5420 5.5436 8.1364 8.1385 10.1152 10.1176 10.3269 10.3418 12.9144 12.9166 k = 0.4375 0.2526 0.4082 ( 6800 PWs) bands (ev): -39.8729 -39.8729 -39.6049 -39.6049 -2.1960 -2.1827 -0.8109 -0.8006 -0.7075 -0.6033 -0.4825 -0.4775 -0.3992 -0.3916 -0.2004 -0.1269 1.4870 1.5049 4.3226 4.3404 5.4729 5.4746 8.1227 8.1243 10.2647 10.2672 10.4947 10.5113 12.7896 12.7916 k = 0.4336 0.2503 0.4210 ( 6801 PWs) bands (ev): -39.8728 -39.8728 -39.6049 -39.6049 -2.1765 -2.1622 -0.8097 -0.7973 -0.7108 -0.6010 -0.4810 -0.4743 -0.4006 -0.3918 -0.1952 -0.1190 1.4992 1.5189 4.1957 4.2145 5.4050 5.4068 8.1078 8.1089 10.4178 10.4206 10.6571 10.6757 12.6670 12.6683 k = 0.4297 0.2481 0.4338 ( 6805 PWs) bands (ev): -39.8728 -39.8728 -39.6050 -39.6050 -2.1566 -2.1414 -0.8086 -0.7939 -0.7141 -0.5988 -0.4796 -0.4709 -0.4020 -0.3919 -0.1891 -0.1106 1.5104 1.5321 4.0744 4.0943 5.3386 5.3404 8.0919 8.0925 10.5742 10.5773 10.8105 10.8312 12.5525 12.5525 k = 0.4258 0.2458 0.4465 ( 6807 PWs) bands (ev): -39.8728 -39.8728 -39.6050 -39.6050 -2.1364 -2.1203 -0.8075 -0.7903 -0.7172 -0.5966 -0.4783 -0.4675 -0.4033 -0.3918 -0.1823 -0.1018 1.5202 1.5439 3.9596 3.9807 5.2737 5.2756 8.0754 8.0756 10.7334 10.7370 10.9493 10.9721 12.4510 12.4526 k = 0.4219 0.2436 0.4593 ( 6795 PWs) bands (ev): -39.8727 -39.8727 -39.6050 -39.6050 -2.1162 -2.0991 -0.8065 -0.7865 -0.7202 -0.5944 -0.4772 -0.4641 -0.4046 -0.3916 -0.1746 -0.0924 1.5282 1.5540 3.8518 3.8742 5.2107 5.2126 8.0584 8.0586 10.8944 10.8993 11.0657 11.0899 12.3728 12.3761 k = 0.4180 0.2413 0.4720 ( 6797 PWs) bands (ev): -39.8727 -39.8727 -39.6051 -39.6051 -2.0960 -2.0780 -0.8056 -0.7826 -0.7231 -0.5923 -0.4761 -0.4608 -0.4058 -0.3913 -0.1662 -0.0826 1.5341 1.5619 3.7518 3.7756 5.1497 5.1516 8.0412 8.0418 11.0543 11.0637 11.1514 11.1731 12.3298 12.3341 k = 0.4141 0.2391 0.4848 ( 6803 PWs) bands (ev): -39.8726 -39.8726 -39.6051 -39.6051 -2.0761 -2.0573 -0.8047 -0.7786 -0.7258 -0.5902 -0.4752 -0.4575 -0.4069 -0.3908 -0.1569 -0.0724 1.5373 1.5673 3.6604 3.6855 5.0908 5.0926 8.0241 8.0251 11.1659 11.2084 11.2322 11.2429 12.3328 12.3367 k = 0.4102 0.2368 0.4976 ( 6804 PWs) bands (ev): -39.8726 -39.8726 -39.6051 -39.6051 -2.0567 -2.0370 -0.8040 -0.7746 -0.7283 -0.5882 -0.4745 -0.4544 -0.4079 -0.3902 -0.1469 -0.0618 1.5377 1.5697 3.5783 3.6047 5.0341 5.0359 8.0074 8.0087 11.1656 11.1991 11.3980 11.4008 12.3844 12.3862 k = 0.4062 0.2345 0.5103 ( 6810 PWs) bands (ev): -39.8726 -39.8726 -39.6051 -39.6051 -2.0379 -2.0174 -0.8033 -0.7707 -0.7306 -0.5863 -0.4739 -0.4514 -0.4089 -0.3895 -0.1363 -0.0509 1.5349 1.5688 3.5061 3.5337 4.9798 4.9816 7.9911 7.9928 11.1185 11.1483 11.5658 11.5668 12.4745 12.4759 k = 0.4023 0.2323 0.5231 ( 6806 PWs) bands (ev): -39.8726 -39.8726 -39.6052 -39.6052 -2.0199 -1.9987 -0.8028 -0.7670 -0.7325 -0.5844 -0.4734 -0.4487 -0.4097 -0.3887 -0.1253 -0.0399 1.5289 1.5646 3.4444 3.4731 4.9279 4.9297 7.9755 7.9774 11.0429 11.0698 11.7331 11.7333 12.5893 12.5941 k = 0.3984 0.2300 0.5358 ( 6806 PWs) bands (ev): -39.8725 -39.8725 -39.6052 -39.6052 -2.0030 -1.9811 -0.8024 -0.7638 -0.7339 -0.5827 -0.4731 -0.4462 -0.4105 -0.3878 -0.1139 -0.0289 1.5199 1.5570 3.3936 3.4231 4.8785 4.8803 7.9606 7.9629 10.9498 10.9745 11.8983 11.8985 12.7194 12.7276 k = 0.3945 0.2278 0.5486 ( 6808 PWs) bands (ev): -39.8725 -39.8725 -39.6052 -39.6052 -1.9873 -1.9649 -0.8021 -0.7612 -0.7346 -0.5811 -0.4729 -0.4440 -0.4112 -0.3869 -0.1026 -0.0182 1.5082 1.5465 3.3538 3.3839 4.8318 4.8334 7.9465 7.9491 10.8465 10.8694 12.0598 12.0602 12.8564 12.8677 k = 0.3906 0.2255 0.5613 ( 6813 PWs) bands (ev): -39.8725 -39.8725 -39.6052 -39.6052 -1.9729 -1.9501 -0.8019 -0.7596 -0.7343 -0.5796 -0.4728 -0.4421 -0.4118 -0.3859 -0.0917 -0.0081 1.4946 1.5337 3.3250 3.3554 4.7877 4.7893 7.9334 7.9363 10.7374 10.7589 12.2151 12.2158 12.9937 13.0079 k = 0.3867 0.2233 0.5741 ( 6814 PWs) bands (ev): -39.8725 -39.8725 -39.6053 -39.6053 -1.9602 -1.9370 -0.8018 -0.7590 -0.7330 -0.5783 -0.4727 -0.4404 -0.4123 -0.3850 -0.0815 0.0010 1.4799 1.5194 3.3068 3.3373 4.7464 4.7479 7.9213 7.9245 10.6253 10.6457 12.3608 12.3617 13.1253 13.1421 k = 0.3828 0.2210 0.5869 ( 6814 PWs) bands (ev): -39.8724 -39.8724 -39.6053 -39.6053 -1.9492 -1.9257 -0.8019 -0.7594 -0.7308 -0.5772 -0.4728 -0.4391 -0.4128 -0.3840 -0.0727 0.0087 1.4654 1.5048 3.2989 3.3291 4.7078 4.7093 7.9103 7.9138 10.5121 10.5315 12.4928 12.4938 13.2448 13.2638 k = 0.3789 0.2188 0.5996 ( 6813 PWs) bands (ev): -39.8724 -39.8724 -39.6053 -39.6053 -1.9401 -1.9166 -0.8020 -0.7605 -0.7282 -0.5764 -0.4729 -0.4381 -0.4132 -0.3831 -0.0657 0.0145 1.4524 1.4914 3.3005 3.3303 4.6722 4.6736 7.9005 7.9043 10.3989 10.4176 12.6062 12.6074 13.3454 13.3657 k = 0.3750 0.2165 0.6124 ( 6825 PWs) bands (ev): -39.8724 -39.8724 -39.6053 -39.6053 -1.9332 -1.9097 -0.8022 -0.7620 -0.7254 -0.5757 -0.4730 -0.4375 -0.4136 -0.3823 -0.0610 0.0180 1.4423 1.4806 3.3109 3.3400 4.6394 4.6408 7.8920 7.8960 10.2865 10.3046 12.6973 12.6987 13.4204 13.4408 k = 0.6250-0.0722 0.4082 ( 6825 PWs) bands (ev): -39.8724 -39.8724 -39.6053 -39.6053 -1.9332 -1.9097 -0.8022 -0.7620 -0.7254 -0.5757 -0.4730 -0.4375 -0.4136 -0.3823 -0.0610 0.0180 1.4423 1.4806 3.3109 3.3400 4.6394 4.6408 7.8920 7.8960 10.2865 10.3046 12.6973 12.6987 13.4204 13.4408 k = 0.6184-0.0836 0.4082 ( 6825 PWs) bands (ev): -39.8724 -39.8724 -39.6053 -39.6053 -1.9239 -1.9007 -0.8026 -0.7648 -0.7205 -0.5751 -0.4733 -0.4370 -0.4139 -0.3810 -0.0564 0.0204 1.4297 1.4664 3.3383 3.3660 4.5880 4.5892 7.8786 7.8831 10.0994 10.1167 12.8316 12.8332 13.5225 13.5421 k = 0.6118-0.0950 0.4082 ( 6819 PWs) bands (ev): -39.8724 -39.8724 -39.6053 -39.6053 -1.9156 -1.8929 -0.8031 -0.7679 -0.7153 -0.5746 -0.4736 -0.4373 -0.4135 -0.3797 -0.0535 0.0210 1.4194 1.4544 3.3714 3.3977 4.5391 4.5401 7.8653 7.8704 9.9151 9.9317 12.9674 12.9691 13.6245 13.6432 k = 0.6053-0.1064 0.4082 ( 6817 PWs) bands (ev): -39.8724 -39.8724 -39.6053 -39.6053 -1.9084 -1.8862 -0.8037 -0.7710 -0.7101 -0.5744 -0.4739 -0.4384 -0.4125 -0.3784 -0.0521 0.0199 1.4111 1.4441 3.4100 3.4348 4.4928 4.4936 7.8519 7.8575 9.7347 9.7508 13.1042 13.1062 13.7263 13.7440 k = 0.5987-0.1177 0.4082 ( 6815 PWs) bands (ev): -39.8724 -39.8724 -39.6053 -39.6053 -1.9021 -1.8805 -0.8043 -0.7742 -0.7046 -0.5745 -0.4742 -0.4402 -0.4108 -0.3772 -0.0520 0.0173 1.4043 1.4353 3.4535 3.4769 4.4491 4.4498 7.8382 7.8443 9.5590 9.5746 13.2419 13.2440 13.8273 13.8439 k = 0.5921-0.1291 0.4082 ( 6824 PWs) bands (ev): -39.8724 -39.8724 -39.6053 -39.6053 -1.8965 -1.8758 -0.8049 -0.7775 -0.6990 -0.5748 -0.4745 -0.4425 -0.4088 -0.3761 -0.0529 0.0135 1.3989 1.4277 3.5016 3.5234 4.4081 4.4085 7.8240 7.8307 9.3890 9.4043 13.3799 13.3823 13.9271 13.9426 k = 0.5855-0.1405 0.4082 ( 6824 PWs) bands (ev): -39.8724 -39.8724 -39.6053 -39.6053 -1.8918 -1.8720 -0.8055 -0.7807 -0.6933 -0.5754 -0.4748 -0.4451 -0.4064 -0.3750 -0.0546 0.0086 1.3945 1.4211 3.5535 3.5737 4.3698 4.3700 7.8091 7.8163 9.2256 9.2407 13.5179 13.5205 14.0254 14.0396 k = 0.5789-0.1519 0.4082 ( 6828 PWs) bands (ev): -39.8724 -39.8724 -39.6053 -39.6053 -1.8876 -1.8689 -0.8061 -0.7838 -0.6875 -0.5762 -0.4752 -0.4479 -0.4039 -0.3740 -0.0569 0.0029 1.3909 1.4153 3.6086 3.6273 4.3342 4.3342 7.7931 7.8009 9.0701 9.0850 13.6552 13.6581 14.1215 14.1344 k = 0.5724-0.1633 0.4082 ( 6818 PWs) bands (ev): -39.8724 -39.8724 -39.6053 -39.6053 -1.8840 -1.8665 -0.8067 -0.7869 -0.6815 -0.5774 -0.4754 -0.4508 -0.4012 -0.3731 -0.0595 -0.0033 1.3880 1.4101 3.6659 3.6831 4.3011 4.3014 7.7757 7.7840 8.9235 8.9383 13.7910 13.7944 14.2150 14.2264 k = 0.5658-0.1747 0.4082 ( 6824 PWs) bands (ev): -39.8724 -39.8724 -39.6053 -39.6053 -1.8809 -1.8646 -0.8073 -0.7898 -0.6755 -0.5790 -0.4757 -0.4537 -0.3985 -0.3724 -0.0622 -0.0100 1.3856 1.4055 3.7246 3.7404 4.2709 4.2714 7.7564 7.7652 8.7874 8.8019 13.9246 13.9284 14.3053 14.3150 k = 0.5592-0.1861 0.4082 ( 6814 PWs) bands (ev): -39.8724 -39.8723 -39.6053 -39.6053 -1.8782 -1.8633 -0.8078 -0.7926 -0.6694 -0.5808 -0.4759 -0.4566 -0.3957 -0.3718 -0.0648 -0.0170 1.3836 1.4013 3.7835 3.7980 4.2434 4.2442 7.7348 7.7439 8.6630 8.6772 14.0546 14.0590 14.3916 14.3995 k = 0.5526-0.1975 0.4082 ( 6812 PWs) bands (ev): -39.8723 -39.8723 -39.6053 -39.6053 -1.8759 -1.8625 -0.8083 -0.7951 -0.6632 -0.5831 -0.4761 -0.4594 -0.3930 -0.3714 -0.0672 -0.0239 1.3820 1.3976 3.8416 3.8547 4.2188 4.2199 7.7106 7.7198 8.5518 8.5656 14.1798 14.1849 14.4735 14.4794 k = 0.5461-0.2089 0.4082 ( 6816 PWs) bands (ev): -39.8723 -39.8723 -39.6053 -39.6053 -1.8739 -1.8620 -0.8087 -0.7975 -0.6570 -0.5858 -0.4763 -0.4620 -0.3904 -0.3711 -0.0693 -0.0308 1.3807 1.3942 3.8974 3.9094 4.1971 4.1986 7.6838 7.6928 8.4553 8.4682 14.2982 14.3041 14.5502 14.5539 k = 0.5395-0.2203 0.4082 ( 6812 PWs) bands (ev): -39.8723 -39.8723 -39.6053 -39.6053 -1.8722 -1.8618 -0.8091 -0.7997 -0.6509 -0.5889 -0.4763 -0.4645 -0.3878 -0.3711 -0.0709 -0.0374 1.3797 1.3912 3.9497 3.9605 4.1784 4.1804 7.6546 7.6631 8.3741 8.3859 14.4075 14.4143 14.6212 14.6226 k = 0.5329-0.2317 0.4082 ( 6816 PWs) bands (ev): -39.8723 -39.8723 -39.6053 -39.6053 -1.8706 -1.8619 -0.8093 -0.8016 -0.6447 -0.5923 -0.4763 -0.4667 -0.3853 -0.3712 -0.0719 -0.0437 1.3791 1.3885 3.9968 4.0067 4.1628 4.1653 7.6244 7.6319 8.3085 8.3188 14.5049 14.5127 14.6852 14.6860 k = 0.5263-0.2431 0.4082 ( 6816 PWs) bands (ev): -39.8723 -39.8723 -39.6053 -39.6053 -1.8692 -1.8622 -0.8093 -0.8033 -0.6386 -0.5962 -0.4762 -0.4687 -0.3830 -0.3716 -0.0723 -0.0495 1.3787 1.3862 4.0372 4.0463 4.1505 4.1538 7.5949 7.6012 8.2578 8.2663 14.5875 14.5957 14.7414 14.7442 k = 0.5197-0.2545 0.4082 ( 6806 PWs) bands (ev): -39.8723 -39.8723 -39.6053 -39.6053 -1.8680 -1.8626 -0.8092 -0.8048 -0.6325 -0.6005 -0.4759 -0.4705 -0.3808 -0.3723 -0.0720 -0.0548 1.3785 1.3842 4.0689 4.0773 4.1422 4.1462 7.5686 7.5734 8.2207 8.2273 14.6525 14.6602 14.7906 14.7942 k = 0.5132-0.2659 0.4082 ( 6798 PWs) bands (ev): -39.8723 -39.8723 -39.6053 -39.6053 -1.8668 -1.8633 -0.8090 -0.8061 -0.6267 -0.6052 -0.4755 -0.4719 -0.3789 -0.3731 -0.0710 -0.0594 1.3787 1.3824 4.0902 4.0970 4.1395 4.1434 7.5478 7.5510 8.1959 8.2003 14.6989 14.7048 14.8305 14.8337 k = 0.5066-0.2773 0.4082 ( 6782 PWs) bands (ev): -39.8723 -39.8723 -39.6053 -39.6053 -1.8658 -1.8640 -0.8086 -0.8071 -0.6209 -0.6101 -0.4749 -0.4732 -0.3771 -0.3742 -0.0692 -0.0634 1.3792 1.3810 4.1010 4.1046 4.1422 4.1443 7.5347 7.5364 8.1821 8.1843 14.7269 14.7301 14.8572 14.8590 k = 0.5000-0.2887 0.4082 ( 6782 PWs) bands (ev): -39.8723 -39.8723 -39.6053 -39.6053 -1.8649 -1.8649 -0.8080 -0.8080 -0.6154 -0.6154 -0.4742 -0.4742 -0.3755 -0.3755 -0.0667 -0.0667 1.3800 1.3800 4.1049 4.1049 4.1448 4.1448 7.5308 7.5308 8.1783 8.1783 14.7372 14.7372 14.8672 14.8672 Writing output data file Li2ZnGe.save init_run : 0.76s CPU 0.44s WALL ( 1 calls) electrons : 240.63s CPU 139.29s WALL ( 1 calls) Called by init_run: wfcinit : 0.02s CPU 0.02s WALL ( 1 calls) potinit : 0.06s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 240.63s CPU 139.28s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.00s WALL ( 1 calls) newd : 0.18s CPU 0.10s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.49s WALL ( 346 calls) cegterg : 204.95s CPU 118.55s WALL ( 352 calls) Called by sum_band: Called by *egterg: h_psi : 170.37s CPU 93.73s WALL ( 6032 calls) s_psi : 4.05s CPU 2.31s WALL ( 6032 calls) g_psi : 0.38s CPU 0.20s WALL ( 5334 calls) cdiaghg : 40.81s CPU 26.64s WALL ( 5680 calls) cegterg:over : 7.17s CPU 4.18s WALL ( 5334 calls) cegterg:upda : 6.35s CPU 4.00s WALL ( 5334 calls) cegterg:last : 3.54s CPU 2.18s WALL ( 1044 calls) cdiaghg:chol : 2.31s CPU 1.58s WALL ( 5680 calls) cdiaghg:inve : 0.98s CPU 0.57s WALL ( 5680 calls) cdiaghg:para : 2.34s CPU 1.53s WALL ( 11360 calls) Called by h_psi: h_psi:vloc : 160.12s CPU 87.74s WALL ( 6032 calls) h_psi:vnl : 9.98s CPU 5.81s WALL ( 6032 calls) add_vuspsi : 5.16s CPU 2.99s WALL ( 6032 calls) General routines calbec : 4.76s CPU 2.80s WALL ( 6032 calls) fft : 0.04s CPU 0.02s WALL ( 15 calls) fftw : 152.74s CPU 83.40s WALL ( 428012 calls) davcio : 0.42s CPU 0.80s WALL ( 692 calls) Parallel routines fft_scatter : 60.86s CPU 34.26s WALL ( 428027 calls) PWSCF : 4m16.13s CPU 2m46.49s WALL This run was terminated on: 4: 3:49 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=