Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:42:16 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: ./LiCdP.save/ file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D 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 80 52 14 2880 1484 220 Max 81 53 15 2886 1509 225 Sum 2905 1891 517 103811 53977 7991 bravais-lattice index = 14 lattice parameter (alat) = 8.1337 a.u. unit-cell volume = 380.4928 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 639.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.133681 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 Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 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 1239 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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 Cd 12.00 112.41100 Cd( 1.00) Li 3.00 6.94100 Li( 1.00) P 5.00 30.97380 P( 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 0.2211538), 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 0.2788461), 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 0.5117187), 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 0.5273437), 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 0.5429687), 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 0.5742187), wk = 0.0028902 k( 223) = ( 0.5781250 0.3437500 0.5781250), wk = 0.0028902 k( 224) = ( 0.5820312 0.3359375 0.5820312), wk = 0.0028902 k( 225) = ( 0.5859375 0.3281250 0.5859375), wk = 0.0028902 k( 226) = ( 0.5898438 0.3203125 0.5898437), wk = 0.0028902 k( 227) = ( 0.5937500 0.3125000 0.5937500), wk = 0.0028902 k( 228) = ( 0.5976562 0.3046875 0.5976562), wk = 0.0028902 k( 229) = ( 0.6015625 0.2968750 0.6015625), wk = 0.0028902 k( 230) = ( 0.6054688 0.2890625 0.6054687), 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 0.7434210), 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 0.6959459), 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: 103811 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 53977 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 384, 28) NL pseudopotentials 0.24 Mb ( 192, 82) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2881) G-vector shells 0.00 Mb ( 651) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.66 Mb ( 384, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.07 Mb ( 82, 2, 28) The potential is recalculated from file : ./LiCdP.save/charge-density.dat Starting wfc are 36 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.0 secs Computing kpt #: 2 total cpu time spent up to now is 3.5 secs Computing kpt #: 3 total cpu time spent up to now is 4.0 secs Computing kpt #: 4 total cpu time spent up to now is 4.3 secs Computing kpt #: 5 total cpu time spent up to now is 4.8 secs Computing kpt #: 6 total cpu time spent up to now is 5.2 secs Computing kpt #: 7 total cpu time spent up to now is 5.6 secs Computing kpt #: 8 total cpu time spent up to now is 6.0 secs Computing kpt #: 9 total cpu time spent up to now is 6.4 secs Computing kpt #: 10 total cpu time spent up to now is 6.9 secs Computing kpt #: 11 total cpu time spent up to now is 7.3 secs Computing kpt #: 12 total cpu time spent up to now is 7.7 secs Computing kpt #: 13 total cpu time spent up to now is 8.2 secs Computing kpt #: 14 total cpu time spent up to now is 8.6 secs Computing kpt #: 15 total cpu time spent up to now is 9.0 secs Computing kpt #: 16 total cpu time spent up to now is 9.5 secs Computing kpt #: 17 total cpu time spent up to now is 9.9 secs Computing kpt #: 18 total cpu time spent up to now is 10.4 secs Computing kpt #: 19 total cpu time spent up to now is 10.9 secs Computing kpt #: 20 total cpu time spent up to now is 11.4 secs Computing kpt #: 21 total cpu time spent up to now is 11.9 secs Computing kpt #: 22 total cpu time spent up to now is 12.4 secs Computing kpt #: 23 total cpu time spent up to now is 12.8 secs Computing kpt #: 24 total cpu time spent up to now is 13.3 secs Computing kpt #: 25 total cpu time spent up to now is 13.8 secs Computing kpt #: 26 total cpu time spent up to now is 14.3 secs Computing kpt #: 27 total cpu time spent up to now is 14.8 secs Computing kpt #: 28 total cpu time spent up to now is 15.3 secs Computing kpt #: 29 total cpu time spent up to now is 15.8 secs Computing kpt #: 30 total cpu time spent up to now is 16.3 secs Computing kpt #: 31 total cpu time spent up to now is 16.8 secs Computing kpt #: 32 total cpu time spent up to now is 17.3 secs Computing kpt #: 33 total cpu time spent up to now is 17.8 secs Computing kpt #: 34 total cpu time spent up to now is 18.3 secs Computing kpt #: 35 total cpu time spent up to now is 18.8 secs Computing kpt #: 36 total cpu time spent up to now is 19.3 secs Computing kpt #: 37 total cpu time spent up to now is 20.0 secs Computing kpt #: 38 total cpu time spent up to now is 20.5 secs Computing kpt #: 39 total cpu time spent up to now is 21.0 secs Computing kpt #: 40 total cpu time spent up to now is 21.6 secs Computing kpt #: 41 total cpu time spent up to now is 22.0 secs Computing kpt #: 42 total cpu time spent up to now is 22.6 secs Computing kpt #: 43 total cpu time spent up to now is 23.2 secs Computing kpt #: 44 total cpu time spent up to now is 23.7 secs Computing kpt #: 45 total cpu time spent up to now is 24.2 secs Computing kpt #: 46 total cpu time spent up to now is 24.6 secs Computing kpt #: 47 total cpu time spent up to now is 25.2 secs Computing kpt #: 48 total cpu time spent up to now is 25.7 secs Computing kpt #: 49 total cpu time spent up to now is 26.1 secs Computing kpt #: 50 total cpu time spent up to now is 26.6 secs Computing kpt #: 51 total cpu time spent up to now is 27.2 secs Computing kpt #: 52 total cpu time spent up to now is 27.6 secs Computing kpt #: 53 total cpu time spent up to now is 28.1 secs Computing kpt #: 54 total cpu time spent up to now is 28.5 secs Computing kpt #: 55 total cpu time spent up to now is 29.0 secs Computing kpt #: 56 total cpu time spent up to now is 29.4 secs Computing kpt #: 57 total cpu time spent up to now is 29.8 secs Computing kpt #: 58 total cpu time spent up to now is 30.2 secs Computing kpt #: 59 total cpu time spent up to now is 30.7 secs Computing kpt #: 60 total cpu time spent up to now is 31.2 secs Computing kpt #: 61 total cpu time spent up to now is 31.6 secs Computing kpt #: 62 total cpu time spent up to now is 32.0 secs Computing kpt #: 63 total cpu time spent up to now is 32.4 secs Computing kpt #: 64 total cpu time spent up to now is 32.8 secs Computing kpt #: 65 total cpu time spent up to now is 33.3 secs Computing kpt #: 66 total cpu time spent up to now is 33.7 secs Computing kpt #: 67 total cpu time spent up to now is 34.2 secs Computing kpt #: 68 total cpu time spent up to now is 34.6 secs Computing kpt #: 69 total cpu time spent up to now is 35.0 secs Computing kpt #: 70 total cpu time spent up to now is 35.4 secs Computing kpt #: 71 total cpu time spent up to now is 35.9 secs Computing kpt #: 72 total cpu time spent up to now is 36.3 secs Computing kpt #: 73 total cpu time spent up to now is 36.7 secs Computing kpt #: 74 total cpu time spent up to now is 37.1 secs Computing kpt #: 75 total cpu time spent up to now is 37.6 secs Computing kpt #: 76 total cpu time spent up to now is 37.9 secs Computing kpt #: 77 total cpu time spent up to now is 38.3 secs Computing kpt #: 78 total cpu time spent up to now is 38.8 secs Computing kpt #: 79 total cpu time spent up to now is 39.2 secs Computing kpt #: 80 total cpu time spent up to now is 39.5 secs Computing kpt #: 81 total cpu time spent up to now is 39.9 secs Computing kpt #: 82 total cpu time spent up to now is 40.3 secs Computing kpt #: 83 total cpu time spent up to now is 40.7 secs Computing kpt #: 84 total cpu time spent up to now is 41.1 secs Computing kpt #: 85 total cpu time spent up to now is 41.5 secs Computing kpt #: 86 total cpu time spent up to now is 41.9 secs Computing kpt #: 87 total cpu time spent up to now is 42.3 secs Computing kpt #: 88 total cpu time spent up to now is 42.7 secs Computing kpt #: 89 total cpu time spent up to now is 43.1 secs Computing kpt #: 90 total cpu time spent up to now is 43.5 secs Computing kpt #: 91 total cpu time spent up to now is 43.9 secs Computing kpt #: 92 total cpu time spent up to now is 44.4 secs Computing kpt #: 93 total cpu time spent up to now is 44.8 secs Computing kpt #: 94 total cpu time spent up to now is 45.2 secs Computing kpt #: 95 total cpu time spent up to now is 45.6 secs Computing kpt #: 96 total cpu time spent up to now is 46.0 secs Computing kpt #: 97 total cpu time spent up to now is 46.5 secs Computing kpt #: 98 total cpu time spent up to now is 47.0 secs Computing kpt #: 99 total cpu time spent up to now is 47.5 secs Computing kpt #: 100 total cpu time spent up to now is 48.0 secs Computing kpt #: 101 total cpu time spent up to now is 48.4 secs Computing kpt #: 102 total cpu time spent up to now is 49.0 secs Computing kpt #: 103 total cpu time spent up to now is 49.5 secs Computing kpt #: 104 total cpu time spent up to now is 49.9 secs Computing kpt #: 105 total cpu time spent up to now is 50.4 secs Computing kpt #: 106 total cpu time spent up to now is 50.8 secs Computing kpt #: 107 total cpu time spent up to now is 51.3 secs Computing kpt #: 108 total cpu time spent up to now is 51.7 secs Computing kpt #: 109 total cpu time spent up to now is 52.1 secs Computing kpt #: 110 total cpu time spent up to now is 52.5 secs Computing kpt #: 111 total cpu time spent up to now is 52.9 secs Computing kpt #: 112 total cpu time spent up to now is 53.3 secs Computing kpt #: 113 total cpu time spent up to now is 53.7 secs Computing kpt #: 114 total cpu time spent up to now is 54.1 secs Computing kpt #: 115 total cpu time spent up to now is 54.5 secs Computing kpt #: 116 total cpu time spent up to now is 54.9 secs Computing kpt #: 117 total cpu time spent up to now is 55.4 secs Computing kpt #: 118 total cpu time spent up to now is 55.7 secs Computing kpt #: 119 total cpu time spent up to now is 56.1 secs Computing kpt #: 120 total cpu time spent up to now is 56.6 secs Computing kpt #: 121 total cpu time spent up to now is 57.0 secs Computing kpt #: 122 total cpu time spent up to now is 57.4 secs Computing kpt #: 123 total cpu time spent up to now is 57.8 secs Computing kpt #: 124 total cpu time spent up to now is 58.1 secs Computing kpt #: 125 total cpu time spent up to now is 58.6 secs Computing kpt #: 126 total cpu time spent up to now is 58.9 secs Computing kpt #: 127 total cpu time spent up to now is 59.3 secs Computing kpt #: 128 total cpu time spent up to now is 59.8 secs Computing kpt #: 129 total cpu time spent up to now is 60.2 secs Computing kpt #: 130 total cpu time spent up to now is 60.6 secs Computing kpt #: 131 total cpu time spent up to now is 61.0 secs Computing kpt #: 132 total cpu time spent up to now is 61.4 secs Computing kpt #: 133 total cpu time spent up to now is 61.8 secs Computing kpt #: 134 total cpu time spent up to now is 62.2 secs Computing kpt #: 135 total cpu time spent up to now is 62.6 secs Computing kpt #: 136 total cpu time spent up to now is 63.0 secs Computing kpt #: 137 total cpu time spent up to now is 63.3 secs Computing kpt #: 138 total cpu time spent up to now is 63.8 secs Computing kpt #: 139 total cpu time spent up to now is 64.2 secs Computing kpt #: 140 total cpu time spent up to now is 64.6 secs Computing kpt #: 141 total cpu time spent up to now is 65.0 secs Computing kpt #: 142 total cpu time spent up to now is 65.4 secs Computing kpt #: 143 total cpu time spent up to now is 65.8 secs Computing kpt #: 144 total cpu time spent up to now is 66.3 secs Computing kpt #: 145 total cpu time spent up to now is 66.7 secs Computing kpt #: 146 total cpu time spent up to now is 67.1 secs Computing kpt #: 147 total cpu time spent up to now is 67.5 secs Computing kpt #: 148 total cpu time spent up to now is 67.9 secs Computing kpt #: 149 total cpu time spent up to now is 68.3 secs Computing kpt #: 150 total cpu time spent up to now is 68.7 secs Computing kpt #: 151 total cpu time spent up to now is 69.1 secs Computing kpt #: 152 total cpu time spent up to now is 69.5 secs Computing kpt #: 153 total cpu time spent up to now is 69.9 secs Computing kpt #: 154 total cpu time spent up to now is 70.3 secs Computing kpt #: 155 total cpu time spent up to now is 70.8 secs Computing kpt #: 156 total cpu time spent up to now is 71.1 secs Computing kpt #: 157 total cpu time spent up to now is 71.6 secs Computing kpt #: 158 total cpu time spent up to now is 72.0 secs Computing kpt #: 159 total cpu time spent up to now is 72.4 secs Computing kpt #: 160 total cpu time spent up to now is 72.9 secs Computing kpt #: 161 total cpu time spent up to now is 73.3 secs Computing kpt #: 162 total cpu time spent up to now is 73.7 secs Computing kpt #: 163 total cpu time spent up to now is 74.2 secs Computing kpt #: 164 total cpu time spent up to now is 74.6 secs Computing kpt #: 165 total cpu time spent up to now is 75.0 secs Computing kpt #: 166 total cpu time spent up to now is 75.4 secs Computing kpt #: 167 total cpu time spent up to now is 75.8 secs Computing kpt #: 168 total cpu time spent up to now is 76.2 secs Computing kpt #: 169 total cpu time spent up to now is 76.5 secs Computing kpt #: 170 total cpu time spent up to now is 76.9 secs Computing kpt #: 171 total cpu time spent up to now is 77.4 secs Computing kpt #: 172 total cpu time spent up to now is 77.8 secs Computing kpt #: 173 total cpu time spent up to now is 78.2 secs Computing kpt #: 174 total cpu time spent up to now is 78.6 secs Computing kpt #: 175 total cpu time spent up to now is 79.0 secs Computing kpt #: 176 total cpu time spent up to now is 79.4 secs Computing kpt #: 177 total cpu time spent up to now is 79.8 secs Computing kpt #: 178 total cpu time spent up to now is 80.2 secs Computing kpt #: 179 total cpu time spent up to now is 80.5 secs Computing kpt #: 180 total cpu time spent up to now is 80.9 secs Computing kpt #: 181 total cpu time spent up to now is 81.4 secs Computing kpt #: 182 total cpu time spent up to now is 81.8 secs Computing kpt #: 183 total cpu time spent up to now is 82.1 secs Computing kpt #: 184 total cpu time spent up to now is 82.6 secs Computing kpt #: 185 total cpu time spent up to now is 83.0 secs Computing kpt #: 186 total cpu time spent up to now is 83.3 secs Computing kpt #: 187 total cpu time spent up to now is 83.7 secs Computing kpt #: 188 total cpu time spent up to now is 84.1 secs Computing kpt #: 189 total cpu time spent up to now is 84.5 secs Computing kpt #: 190 total cpu time spent up to now is 84.9 secs Computing kpt #: 191 total cpu time spent up to now is 85.3 secs Computing kpt #: 192 total cpu time spent up to now is 85.7 secs Computing kpt #: 193 total cpu time spent up to now is 86.1 secs Computing kpt #: 194 total cpu time spent up to now is 86.4 secs Computing kpt #: 195 total cpu time spent up to now is 86.9 secs Computing kpt #: 196 total cpu time spent up to now is 87.2 secs Computing kpt #: 197 total cpu time spent up to now is 87.7 secs Computing kpt #: 198 total cpu time spent up to now is 88.0 secs Computing kpt #: 199 total cpu time spent up to now is 88.4 secs Computing kpt #: 200 total cpu time spent up to now is 88.8 secs Computing kpt #: 201 total cpu time spent up to now is 89.2 secs Computing kpt #: 202 total cpu time spent up to now is 89.5 secs Computing kpt #: 203 total cpu time spent up to now is 89.9 secs Computing kpt #: 204 total cpu time spent up to now is 90.3 secs Computing kpt #: 205 total cpu time spent up to now is 90.7 secs Computing kpt #: 206 total cpu time spent up to now is 91.0 secs Computing kpt #: 207 total cpu time spent up to now is 91.5 secs Computing kpt #: 208 total cpu time spent up to now is 91.9 secs Computing kpt #: 209 total cpu time spent up to now is 92.3 secs Computing kpt #: 210 total cpu time spent up to now is 92.7 secs Computing kpt #: 211 total cpu time spent up to now is 93.1 secs Computing kpt #: 212 total cpu time spent up to now is 93.5 secs Computing kpt #: 213 total cpu time spent up to now is 93.9 secs Computing kpt #: 214 total cpu time spent up to now is 94.3 secs Computing kpt #: 215 total cpu time spent up to now is 94.7 secs Computing kpt #: 216 total cpu time spent up to now is 95.1 secs Computing kpt #: 217 total cpu time spent up to now is 95.6 secs Computing kpt #: 218 total cpu time spent up to now is 95.9 secs Computing kpt #: 219 total cpu time spent up to now is 96.3 secs Computing kpt #: 220 total cpu time spent up to now is 96.7 secs Computing kpt #: 221 total cpu time spent up to now is 97.1 secs Computing kpt #: 222 total cpu time spent up to now is 97.6 secs Computing kpt #: 223 total cpu time spent up to now is 98.0 secs Computing kpt #: 224 total cpu time spent up to now is 98.4 secs Computing kpt #: 225 total cpu time spent up to now is 98.7 secs Computing kpt #: 226 total cpu time spent up to now is 99.2 secs Computing kpt #: 227 total cpu time spent up to now is 99.6 secs Computing kpt #: 228 total cpu time spent up to now is 100.0 secs Computing kpt #: 229 total cpu time spent up to now is 100.4 secs Computing kpt #: 230 total cpu time spent up to now is 100.9 secs Computing kpt #: 231 total cpu time spent up to now is 101.4 secs Computing kpt #: 232 total cpu time spent up to now is 101.8 secs Computing kpt #: 233 total cpu time spent up to now is 102.2 secs Computing kpt #: 234 total cpu time spent up to now is 102.7 secs Computing kpt #: 235 total cpu time spent up to now is 103.1 secs Computing kpt #: 236 total cpu time spent up to now is 103.7 secs Computing kpt #: 237 total cpu time spent up to now is 104.2 secs Computing kpt #: 238 total cpu time spent up to now is 104.7 secs Computing kpt #: 239 total cpu time spent up to now is 105.2 secs Computing kpt #: 240 total cpu time spent up to now is 105.6 secs Computing kpt #: 241 total cpu time spent up to now is 106.1 secs Computing kpt #: 242 total cpu time spent up to now is 106.7 secs Computing kpt #: 243 total cpu time spent up to now is 107.3 secs Computing kpt #: 244 total cpu time spent up to now is 107.9 secs Computing kpt #: 245 total cpu time spent up to now is 108.4 secs Computing kpt #: 246 total cpu time spent up to now is 108.8 secs Computing kpt #: 247 total cpu time spent up to now is 109.2 secs Computing kpt #: 248 total cpu time spent up to now is 109.7 secs Computing kpt #: 249 total cpu time spent up to now is 110.1 secs Computing kpt #: 250 total cpu time spent up to now is 110.5 secs Computing kpt #: 251 total cpu time spent up to now is 110.9 secs Computing kpt #: 252 total cpu time spent up to now is 111.3 secs Computing kpt #: 253 total cpu time spent up to now is 111.7 secs Computing kpt #: 254 total cpu time spent up to now is 112.1 secs Computing kpt #: 255 total cpu time spent up to now is 112.5 secs Computing kpt #: 256 total cpu time spent up to now is 112.9 secs Computing kpt #: 257 total cpu time spent up to now is 113.3 secs Computing kpt #: 258 total cpu time spent up to now is 113.8 secs Computing kpt #: 259 total cpu time spent up to now is 114.2 secs Computing kpt #: 260 total cpu time spent up to now is 114.6 secs Computing kpt #: 261 total cpu time spent up to now is 115.0 secs Computing kpt #: 262 total cpu time spent up to now is 115.4 secs Computing kpt #: 263 total cpu time spent up to now is 115.8 secs Computing kpt #: 264 total cpu time spent up to now is 116.2 secs Computing kpt #: 265 total cpu time spent up to now is 116.6 secs Computing kpt #: 266 total cpu time spent up to now is 117.0 secs Computing kpt #: 267 total cpu time spent up to now is 117.4 secs Computing kpt #: 268 total cpu time spent up to now is 117.8 secs Computing kpt #: 269 total cpu time spent up to now is 118.2 secs Computing kpt #: 270 total cpu time spent up to now is 118.6 secs Computing kpt #: 271 total cpu time spent up to now is 119.0 secs Computing kpt #: 272 total cpu time spent up to now is 119.5 secs Computing kpt #: 273 total cpu time spent up to now is 119.9 secs Computing kpt #: 274 total cpu time spent up to now is 120.2 secs Computing kpt #: 275 total cpu time spent up to now is 120.7 secs Computing kpt #: 276 total cpu time spent up to now is 121.1 secs Computing kpt #: 277 total cpu time spent up to now is 121.5 secs Computing kpt #: 278 total cpu time spent up to now is 121.9 secs Computing kpt #: 279 total cpu time spent up to now is 122.3 secs Computing kpt #: 280 total cpu time spent up to now is 122.7 secs Computing kpt #: 281 total cpu time spent up to now is 123.1 secs Computing kpt #: 282 total cpu time spent up to now is 123.5 secs Computing kpt #: 283 total cpu time spent up to now is 123.9 secs Computing kpt #: 284 total cpu time spent up to now is 124.3 secs Computing kpt #: 285 total cpu time spent up to now is 124.7 secs Computing kpt #: 286 total cpu time spent up to now is 125.0 secs Computing kpt #: 287 total cpu time spent up to now is 125.4 secs Computing kpt #: 288 total cpu time spent up to now is 125.8 secs Computing kpt #: 289 total cpu time spent up to now is 126.2 secs Computing kpt #: 290 total cpu time spent up to now is 126.5 secs Computing kpt #: 291 total cpu time spent up to now is 126.9 secs Computing kpt #: 292 total cpu time spent up to now is 127.2 secs Computing kpt #: 293 total cpu time spent up to now is 127.6 secs Computing kpt #: 294 total cpu time spent up to now is 128.0 secs Computing kpt #: 295 total cpu time spent up to now is 128.3 secs Computing kpt #: 296 total cpu time spent up to now is 128.7 secs Computing kpt #: 297 total cpu time spent up to now is 129.1 secs Computing kpt #: 298 total cpu time spent up to now is 129.5 secs Computing kpt #: 299 total cpu time spent up to now is 129.9 secs Computing kpt #: 300 total cpu time spent up to now is 130.3 secs Computing kpt #: 301 total cpu time spent up to now is 130.7 secs Computing kpt #: 302 total cpu time spent up to now is 131.1 secs Computing kpt #: 303 total cpu time spent up to now is 131.5 secs Computing kpt #: 304 total cpu time spent up to now is 131.9 secs Computing kpt #: 305 total cpu time spent up to now is 132.2 secs Computing kpt #: 306 total cpu time spent up to now is 132.6 secs Computing kpt #: 307 total cpu time spent up to now is 133.1 secs Computing kpt #: 308 total cpu time spent up to now is 133.5 secs Computing kpt #: 309 total cpu time spent up to now is 133.9 secs Computing kpt #: 310 total cpu time spent up to now is 134.3 secs Computing kpt #: 311 total cpu time spent up to now is 134.7 secs Computing kpt #: 312 total cpu time spent up to now is 135.1 secs Computing kpt #: 313 total cpu time spent up to now is 135.5 secs Computing kpt #: 314 total cpu time spent up to now is 135.9 secs Computing kpt #: 315 total cpu time spent up to now is 136.3 secs Computing kpt #: 316 total cpu time spent up to now is 136.8 secs Computing kpt #: 317 total cpu time spent up to now is 137.2 secs Computing kpt #: 318 total cpu time spent up to now is 137.6 secs Computing kpt #: 319 total cpu time spent up to now is 138.0 secs Computing kpt #: 320 total cpu time spent up to now is 138.4 secs Computing kpt #: 321 total cpu time spent up to now is 138.9 secs Computing kpt #: 322 total cpu time spent up to now is 139.3 secs Computing kpt #: 323 total cpu time spent up to now is 139.7 secs Computing kpt #: 324 total cpu time spent up to now is 140.2 secs Computing kpt #: 325 total cpu time spent up to now is 140.7 secs Computing kpt #: 326 total cpu time spent up to now is 141.2 secs Computing kpt #: 327 total cpu time spent up to now is 141.7 secs Computing kpt #: 328 total cpu time spent up to now is 142.2 secs Computing kpt #: 329 total cpu time spent up to now is 142.7 secs Computing kpt #: 330 total cpu time spent up to now is 143.2 secs Computing kpt #: 331 total cpu time spent up to now is 143.7 secs Computing kpt #: 332 total cpu time spent up to now is 144.1 secs Computing kpt #: 333 total cpu time spent up to now is 144.6 secs Computing kpt #: 334 total cpu time spent up to now is 145.0 secs Computing kpt #: 335 total cpu time spent up to now is 145.4 secs Computing kpt #: 336 total cpu time spent up to now is 145.8 secs Computing kpt #: 337 total cpu time spent up to now is 146.3 secs Computing kpt #: 338 total cpu time spent up to now is 146.8 secs Computing kpt #: 339 total cpu time spent up to now is 147.2 secs Computing kpt #: 340 total cpu time spent up to now is 147.6 secs Computing kpt #: 341 total cpu time spent up to now is 148.0 secs Computing kpt #: 342 total cpu time spent up to now is 148.4 secs Computing kpt #: 343 total cpu time spent up to now is 148.8 secs Computing kpt #: 344 total cpu time spent up to now is 149.2 secs Computing kpt #: 345 total cpu time spent up to now is 149.7 secs Computing kpt #: 346 total cpu time spent up to now is 150.2 secs ethr = 5.00E-08, avg # of iterations = 16.7 total cpu time spent up to now is 150.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 6735 PWs) bands (ev): -38.9972 -38.9972 -3.6662 -3.6662 -2.2594 -2.2594 -2.2594 -2.2594 -1.6037 -1.6037 -1.5575 -1.5575 -1.5575 -1.5575 6.2019 6.2019 6.3010 6.3010 6.3010 6.3010 6.3626 6.3626 11.6129 11.6129 11.6634 11.6634 11.6634 11.6634 k = 0.0096-0.0056 0.0079 ( 6735 PWs) bands (ev): -38.9972 -38.9972 -3.6653 -3.6653 -2.2596 -2.2596 -2.2592 -2.2592 -1.6037 -1.6037 -1.5578 -1.5578 -1.5573 -1.5573 6.1591 6.1591 6.2497 6.2497 6.2991 6.2991 6.4571 6.4571 11.6117 11.6117 11.6621 11.6621 11.6646 11.6646 k = 0.0192-0.0111 0.0157 ( 6727 PWs) bands (ev): -38.9972 -38.9972 -3.6626 -3.6626 -2.2598 -2.2598 -2.2589 -2.2589 -1.6035 -1.6035 -1.5583 -1.5583 -1.5570 -1.5570 6.0511 6.0511 6.2315 6.2315 6.2936 6.2936 6.5843 6.5843 11.6076 11.6076 11.6592 11.6592 11.6677 11.6677 k = 0.0288-0.0167 0.0236 ( 6715 PWs) bands (ev): -38.9972 -38.9972 -3.6580 -3.6580 -2.2599 -2.2599 -2.2586 -2.2586 -1.6032 -1.6032 -1.5589 -1.5589 -1.5568 -1.5568 5.9329 5.9329 6.2196 6.2196 6.2843 6.2843 6.7161 6.7161 11.5993 11.5993 11.6560 11.6560 11.6728 11.6728 k = 0.0385-0.0222 0.0314 ( 6723 PWs) bands (ev): -38.9972 -38.9972 -3.6517 -3.6517 -2.2600 -2.2600 -2.2583 -2.2583 -1.6027 -1.6027 -1.5596 -1.5596 -1.5565 -1.5565 5.8149 5.8149 6.2055 6.2055 6.2714 6.2714 6.8503 6.8503 11.5849 11.5849 11.6544 11.6544 11.6798 11.6798 k = 0.0481-0.0278 0.0393 ( 6731 PWs) bands (ev): -38.9972 -38.9972 -3.6436 -3.6436 -2.2601 -2.2601 -2.2579 -2.2579 -1.6022 -1.6022 -1.5606 -1.5606 -1.5561 -1.5561 5.6989 5.6989 6.1882 6.1882 6.2550 6.2550 6.9861 6.9861 11.5635 11.5635 11.6554 11.6554 11.6887 11.6887 k = 0.0577-0.0333 0.0471 ( 6731 PWs) bands (ev): -38.9972 -38.9972 -3.6338 -3.6338 -2.2602 -2.2602 -2.2575 -2.2575 -1.6015 -1.6015 -1.5616 -1.5616 -1.5556 -1.5556 5.5854 5.5854 6.1677 6.1677 6.2351 6.2351 7.1227 7.1227 11.5346 11.5346 11.6591 11.6591 11.6996 11.6996 k = 0.0673-0.0389 0.0550 ( 6739 PWs) bands (ev): -38.9972 -38.9972 -3.6223 -3.6223 -2.2601 -2.2601 -2.2570 -2.2570 -1.6007 -1.6007 -1.5627 -1.5627 -1.5551 -1.5551 5.4746 5.4746 6.1438 6.1438 6.2119 6.2119 7.2596 7.2596 11.4982 11.4982 11.6656 11.6656 11.7125 11.7125 k = 0.0769-0.0444 0.0628 ( 6727 PWs) bands (ev): -38.9972 -38.9972 -3.6093 -3.6093 -2.2600 -2.2600 -2.2565 -2.2565 -1.5998 -1.5998 -1.5639 -1.5639 -1.5544 -1.5544 5.3667 5.3667 6.1167 6.1167 6.1855 6.1855 7.3960 7.3960 11.4539 11.4539 11.6748 11.6748 11.7277 11.7277 k = 0.0865-0.0500 0.0707 ( 6727 PWs) bands (ev): -38.9972 -38.9972 -3.5948 -3.5948 -2.2598 -2.2598 -2.2559 -2.2559 -1.5989 -1.5989 -1.5650 -1.5650 -1.5537 -1.5537 5.2618 5.2618 6.0865 6.0865 6.1561 6.1561 7.5310 7.5310 11.4015 11.4015 11.6867 11.6867 11.7452 11.7452 k = 0.0962-0.0555 0.0785 ( 6711 PWs) bands (ev): -38.9971 -38.9971 -3.5789 -3.5789 -2.2594 -2.2594 -2.2553 -2.2553 -1.5978 -1.5978 -1.5660 -1.5660 -1.5529 -1.5529 5.1599 5.1599 6.0535 6.0535 6.1238 6.1238 7.6633 7.6633 11.3409 11.3409 11.7014 11.7014 11.7652 11.7652 k = 0.1058-0.0611 0.0864 ( 6711 PWs) bands (ev): -38.9971 -38.9971 -3.5617 -3.5617 -2.2588 -2.2588 -2.2545 -2.2545 -1.5966 -1.5966 -1.5668 -1.5668 -1.5519 -1.5519 5.0610 5.0610 6.0178 6.0178 6.0888 6.0888 7.7917 7.7917 11.2726 11.2726 11.7190 11.7190 11.7880 11.7880 k = 0.1154-0.0666 0.0942 ( 6707 PWs) bands (ev): -38.9971 -38.9971 -3.5434 -3.5434 -2.2580 -2.2580 -2.2536 -2.2536 -1.5954 -1.5954 -1.5674 -1.5674 -1.5509 -1.5509 4.9652 4.9652 5.9795 5.9795 6.0514 6.0514 7.9141 7.9141 11.1977 11.1977 11.7397 11.7397 11.8135 11.8135 k = 0.1250-0.0722 0.1021 ( 6691 PWs) bands (ev): -38.9971 -38.9971 -3.5241 -3.5241 -2.2571 -2.2571 -2.2525 -2.2525 -1.5941 -1.5941 -1.5676 -1.5676 -1.5497 -1.5497 4.8725 4.8725 5.9390 5.9390 6.0117 6.0117 8.0283 8.0283 11.1188 11.1188 11.7635 11.7635 11.8420 11.8420 k = 0.1346-0.0777 0.1099 ( 6691 PWs) bands (ev): -38.9971 -38.9971 -3.5039 -3.5039 -2.2560 -2.2560 -2.2510 -2.2510 -1.5928 -1.5928 -1.5674 -1.5674 -1.5484 -1.5484 4.7829 4.7829 5.8964 5.8964 5.9699 5.9699 8.1311 8.1311 11.0396 11.0396 11.7903 11.7903 11.8736 11.8736 k = 0.1442-0.0833 0.1178 ( 6667 PWs) bands (ev): -38.9971 -38.9971 -3.4830 -3.4830 -2.2548 -2.2548 -2.2490 -2.2490 -1.5914 -1.5914 -1.5667 -1.5667 -1.5470 -1.5470 4.6964 4.6964 5.8519 5.8519 5.9262 5.9262 8.2190 8.2190 10.9655 10.9655 11.8201 11.8201 11.9083 11.9083 k = 0.1538-0.0888 0.1256 ( 6671 PWs) bands (ev): -38.9971 -38.9971 -3.4616 -3.4616 -2.2537 -2.2537 -2.2463 -2.2463 -1.5900 -1.5900 -1.5654 -1.5654 -1.5454 -1.5454 4.6128 4.6128 5.8058 5.8058 5.8809 5.8809 8.2877 8.2877 10.9023 10.9023 11.8526 11.8526 11.9461 11.9461 k = 0.1635-0.0944 0.1335 ( 6683 PWs) bands (ev): -38.9970 -38.9970 -3.4400 -3.4400 -2.2527 -2.2527 -2.2428 -2.2428 -1.5885 -1.5885 -1.5634 -1.5634 -1.5437 -1.5437 4.5323 4.5323 5.7582 5.7582 5.8341 5.8341 8.3329 8.3329 10.8566 10.8566 11.8864 11.8864 11.9868 11.9868 k = 0.1731-0.0999 0.1413 ( 6711 PWs) bands (ev): -38.9971 -38.9971 -3.4183 -3.4183 -2.2516 -2.2516 -2.2384 -2.2384 -1.5870 -1.5870 -1.5605 -1.5605 -1.5418 -1.5418 4.4547 4.4547 5.7095 5.7095 5.7862 5.7862 8.3508 8.3508 10.8339 10.8339 11.9153 11.9153 12.0122 12.0122 k = 0.1827-0.1055 0.1492 ( 6707 PWs) bands (ev): -38.9970 -38.9970 -3.3967 -3.3967 -2.2507 -2.2507 -2.2330 -2.2330 -1.5854 -1.5854 -1.5567 -1.5567 -1.5398 -1.5398 4.3801 4.3801 5.6597 5.6597 5.7372 5.7372 8.3391 8.3391 10.8382 10.8382 11.9117 11.9117 12.0070 12.0070 k = 0.1923-0.1110 0.1570 ( 6707 PWs) bands (ev): -38.9970 -38.9970 -3.3755 -3.3755 -2.2497 -2.2497 -2.2264 -2.2264 -1.5838 -1.5838 -1.5517 -1.5517 -1.5376 -1.5376 4.3083 4.3083 5.6092 5.6092 5.6874 5.6874 8.2978 8.2978 10.8708 10.8708 11.8747 11.8747 12.0417 12.0417 k = 0.2019-0.1166 0.1649 ( 6715 PWs) bands (ev): -38.9970 -38.9970 -3.3550 -3.3550 -2.2488 -2.2488 -2.2188 -2.2188 -1.5822 -1.5822 -1.5456 -1.5456 -1.5353 -1.5353 4.2392 4.2392 5.5581 5.5581 5.6370 5.6370 8.2289 8.2289 10.9307 10.9307 11.8330 11.8330 12.0890 12.0890 k = 0.2115-0.1221 0.1727 ( 6719 PWs) bands (ev): -38.9970 -38.9970 -3.3353 -3.3353 -2.2478 -2.2478 -2.2100 -2.2100 -1.5807 -1.5807 -1.5381 -1.5381 -1.5326 -1.5326 4.1730 4.1730 5.5066 5.5066 5.5862 5.5862 8.1363 8.1363 11.0148 11.0148 11.7929 11.7929 12.1418 12.1418 k = 0.2212-0.1277 0.1806 ( 6707 PWs) bands (ev): -38.9970 -38.9970 -3.3167 -3.3167 -2.2469 -2.2469 -2.1999 -2.1999 -1.5791 -1.5791 -1.5311 -1.5311 -1.5277 -1.5277 4.1094 4.1094 5.4550 5.4550 5.5352 5.5352 8.0244 8.0244 11.1192 11.1192 11.7556 11.7556 12.1987 12.1987 k = 0.2308-0.1332 0.1884 ( 6723 PWs) bands (ev): -38.9970 -38.9970 -3.2994 -3.2994 -2.2460 -2.2460 -2.1886 -2.1886 -1.5776 -1.5776 -1.5278 -1.5278 -1.5172 -1.5172 4.0483 4.0483 5.4034 5.4034 5.4841 5.4841 7.8974 7.8974 11.2397 11.2397 11.7215 11.7215 12.2592 12.2592 k = 0.2404-0.1388 0.1963 ( 6715 PWs) bands (ev): -38.9970 -38.9970 -3.2835 -3.2835 -2.2450 -2.2450 -2.1761 -2.1761 -1.5762 -1.5762 -1.5248 -1.5248 -1.5043 -1.5043 3.9898 3.9898 5.3521 5.3521 5.4333 5.4333 7.7591 7.7591 11.3710 11.3710 11.6923 11.6923 12.3230 12.3230 k = 0.2500-0.1443 0.2041 ( 6715 PWs) bands (ev): -38.9969 -38.9969 -3.2692 -3.2692 -2.2441 -2.2441 -2.1625 -2.1625 -1.5748 -1.5748 -1.5218 -1.5218 -1.4892 -1.4892 3.9337 3.9337 5.3011 5.3011 5.3828 5.3828 7.6127 7.6127 11.5016 11.5016 11.6763 11.6763 12.3900 12.3900 k = 0.2596-0.1499 0.2120 ( 6715 PWs) bands (ev): -38.9969 -38.9969 -3.2565 -3.2565 -2.2432 -2.2432 -2.1481 -2.1481 -1.5735 -1.5735 -1.5187 -1.5187 -1.4718 -1.4718 3.8799 3.8799 5.2506 5.2506 5.3328 5.3328 7.4610 7.4610 11.5753 11.5753 11.7272 11.7272 12.4600 12.4600 k = 0.2692-0.1554 0.2198 ( 6723 PWs) bands (ev): -38.9969 -38.9969 -3.2456 -3.2456 -2.2423 -2.2423 -2.1328 -2.1328 -1.5722 -1.5722 -1.5155 -1.5155 -1.4518 -1.4518 3.8284 3.8284 5.2009 5.2009 5.2835 5.2835 7.3058 7.3058 11.5698 11.5698 11.8651 11.8651 12.5330 12.5330 k = 0.2788-0.1610 0.2277 ( 6727 PWs) bands (ev): -38.9969 -38.9969 -3.2364 -3.2364 -2.2414 -2.2414 -2.1171 -2.1171 -1.5710 -1.5710 -1.5122 -1.5122 -1.4292 -1.4292 3.7790 3.7790 5.1521 5.1521 5.2350 5.2350 7.1489 7.1489 11.5486 11.5486 12.0247 12.0247 12.6090 12.6090 k = 0.2885-0.1665 0.2355 ( 6735 PWs) bands (ev): -38.9969 -38.9969 -3.2289 -3.2289 -2.2405 -2.2405 -2.1010 -2.1010 -1.5699 -1.5699 -1.5089 -1.5089 -1.4039 -1.4039 3.7317 3.7317 5.1042 5.1042 5.1875 5.1875 6.9918 6.9918 11.5253 11.5253 12.1908 12.1908 12.6879 12.6880 k = 0.2981-0.1721 0.2434 ( 6726 PWs) bands (ev): -38.9969 -38.9969 -3.2230 -3.2230 -2.2396 -2.2396 -2.0849 -2.0849 -1.5687 -1.5687 -1.5056 -1.5056 -1.3758 -1.3758 3.6863 3.6863 5.0576 5.0576 5.1411 5.1411 6.8354 6.8354 11.5021 11.5021 12.3595 12.3595 12.7701 12.7701 k = 0.3077-0.1776 0.2512 ( 6722 PWs) bands (ev): -38.9969 -38.9969 -3.2186 -3.2186 -2.2388 -2.2388 -2.0690 -2.0690 -1.5677 -1.5677 -1.5022 -1.5022 -1.3450 -1.3450 3.6428 3.6428 5.0122 5.0122 5.0959 5.0959 6.6809 6.6809 11.4796 11.4796 12.5283 12.5283 12.8562 12.8562 k = 0.3173-0.1832 0.2591 ( 6722 PWs) bands (ev): -38.9969 -38.9969 -3.2157 -3.2157 -2.2379 -2.2379 -2.0535 -2.0535 -1.5667 -1.5667 -1.4988 -1.4988 -1.3114 -1.3114 3.6010 3.6010 4.9683 4.9683 5.0522 5.0522 6.5290 6.5290 11.4581 11.4581 12.6941 12.6941 12.9478 12.9478 k = 0.3269-0.1887 0.2669 ( 6698 PWs) bands (ev): -38.9968 -38.9968 -3.2140 -3.2140 -2.2371 -2.2371 -2.0386 -2.0386 -1.5657 -1.5657 -1.4955 -1.4955 -1.2753 -1.2753 3.5609 3.5609 4.9259 4.9259 5.0100 5.0100 6.3806 6.3806 11.4377 11.4377 12.8518 12.8518 13.0487 13.0488 k = 0.3365-0.1943 0.2748 ( 6698 PWs) bands (ev): -38.9968 -38.9968 -3.2135 -3.2135 -2.2364 -2.2364 -2.0244 -2.0244 -1.5648 -1.5648 -1.4922 -1.4922 -1.2368 -1.2368 3.5224 3.5224 4.8852 4.8852 4.9693 4.9693 6.2362 6.2362 11.4183 11.4183 12.9931 12.9931 13.1662 13.1662 k = 0.3462-0.1999 0.2826 ( 6706 PWs) bands (ev): -38.9968 -38.9968 -3.2139 -3.2139 -2.2356 -2.2356 -2.0111 -2.0111 -1.5639 -1.5639 -1.4889 -1.4889 -1.1964 -1.1964 3.4854 3.4854 4.8462 4.8462 4.9305 4.9305 6.0965 6.0965 11.4001 11.4001 13.1126 13.1126 13.3028 13.3028 k = 0.3558-0.2054 0.2905 ( 6722 PWs) bands (ev): -38.9968 -38.9968 -3.2151 -3.2151 -2.2349 -2.2349 -1.9987 -1.9987 -1.5631 -1.5631 -1.4857 -1.4857 -1.1542 -1.1542 3.4499 3.4499 4.8091 4.8091 4.8934 4.8934 5.9621 5.9621 11.3830 11.3830 13.2162 13.2162 13.4149 13.4149 k = 0.3654-0.2110 0.2983 ( 6718 PWs) bands (ev): -38.9968 -38.9968 -3.2170 -3.2170 -2.2342 -2.2342 -1.9872 -1.9872 -1.5623 -1.5623 -1.4826 -1.4826 -1.1109 -1.1109 3.4157 3.4157 4.7740 4.7740 4.8583 4.8583 5.8336 5.8336 11.3670 11.3670 13.3115 13.3115 13.5061 13.5061 k = 0.3750-0.2165 0.3062 ( 6722 PWs) bands (ev): -38.9968 -38.9968 -3.2194 -3.2194 -2.2336 -2.2336 -1.9766 -1.9766 -1.5616 -1.5616 -1.4797 -1.4797 -1.0668 -1.0668 3.3829 3.3829 4.7409 4.7409 4.8252 4.8252 5.7115 5.7115 11.3522 11.3522 13.4024 13.4024 13.5962 13.5962 k = 0.3846-0.2221 0.3140 ( 6722 PWs) bands (ev): -38.9968 -38.9968 -3.2222 -3.2222 -2.2330 -2.2330 -1.9670 -1.9670 -1.5609 -1.5609 -1.4769 -1.4769 -1.0224 -1.0224 3.3515 3.3515 4.7100 4.7100 4.7943 4.7943 5.5963 5.5963 11.3384 11.3384 13.4903 13.4903 13.6853 13.6853 k = 0.3942-0.2276 0.3219 ( 6726 PWs) bands (ev): -38.9968 -38.9968 -3.2253 -3.2253 -2.2325 -2.2325 -1.9584 -1.9584 -1.5603 -1.5603 -1.4742 -1.4742 -0.9785 -0.9785 3.3215 3.3215 4.6812 4.6812 4.7655 4.7655 5.4886 5.4886 11.3258 11.3258 13.5754 13.5754 13.7729 13.7729 k = 0.4038-0.2332 0.3297 ( 6726 PWs) bands (ev): -38.9968 -38.9968 -3.2285 -3.2285 -2.2319 -2.2319 -1.9506 -1.9506 -1.5597 -1.5597 -1.4717 -1.4717 -0.9354 -0.9354 3.2930 3.2930 4.6548 4.6548 4.7390 4.7390 5.3887 5.3887 11.3142 11.3142 13.6575 13.6575 13.8583 13.8583 k = 0.4135-0.2387 0.3376 ( 6726 PWs) bands (ev): -38.9968 -38.9968 -3.2317 -3.2317 -2.2315 -2.2315 -1.9436 -1.9436 -1.5592 -1.5592 -1.4694 -1.4694 -0.8939 -0.8939 3.2661 3.2661 4.6307 4.6307 4.7148 4.7148 5.2971 5.2971 11.3038 11.3038 13.7360 13.7360 13.9407 13.9407 k = 0.4231-0.2443 0.3454 ( 6730 PWs) bands (ev): -38.9967 -38.9967 -3.2348 -3.2348 -2.2311 -2.2311 -1.9375 -1.9375 -1.5587 -1.5587 -1.4672 -1.4672 -0.8546 -0.8546 3.2410 3.2410 4.6090 4.6090 4.6930 4.6930 5.2142 5.2142 11.2945 11.2945 13.8102 13.8102 14.0191 14.0191 k = 0.4327-0.2498 0.3533 ( 6730 PWs) bands (ev): -38.9967 -38.9967 -3.2378 -3.2378 -2.2307 -2.2307 -1.9322 -1.9322 -1.5583 -1.5583 -1.4653 -1.4653 -0.8180 -0.8180 3.2179 3.2179 4.5898 4.5898 4.6736 4.6736 5.1403 5.1403 11.2863 11.2863 13.8793 13.8793 14.0925 14.0925 k = 0.4423-0.2554 0.3611 ( 6730 PWs) bands (ev): -38.9967 -38.9967 -3.2405 -3.2405 -2.2303 -2.2303 -1.9277 -1.9277 -1.5580 -1.5580 -1.4637 -1.4637 -0.7849 -0.7849 3.1970 3.1970 4.5730 4.5730 4.6567 4.6567 5.0757 5.0757 11.2792 11.2792 13.9422 13.9422 14.1598 14.1598 k = 0.4519-0.2609 0.3690 ( 6738 PWs) bands (ev): -38.9967 -38.9967 -3.2429 -3.2429 -2.2301 -2.2301 -1.9239 -1.9239 -1.5577 -1.5577 -1.4622 -1.4622 -0.7557 -0.7557 3.1787 3.1787 4.5588 4.5588 4.6423 4.6423 5.0207 5.0207 11.2732 11.2732 13.9980 13.9980 14.2198 14.2198 k = 0.4615-0.2665 0.3768 ( 6742 PWs) bands (ev): -38.9967 -38.9967 -3.2449 -3.2449 -2.2298 -2.2298 -1.9208 -1.9208 -1.5574 -1.5574 -1.4610 -1.4610 -0.7310 -0.7310 3.1631 3.1631 4.5471 4.5471 4.6305 4.6305 4.9754 4.9754 11.2682 11.2682 14.0455 14.0455 14.2712 14.2712 k = 0.4712-0.2720 0.3847 ( 6742 PWs) bands (ev): -38.9967 -38.9967 -3.2466 -3.2466 -2.2297 -2.2297 -1.9184 -1.9184 -1.5572 -1.5572 -1.4601 -1.4601 -0.7113 -0.7113 3.1507 3.1507 4.5381 4.5381 4.6213 4.6213 4.9401 4.9401 11.2644 11.2644 14.0837 14.0837 14.3128 14.3128 k = 0.4808-0.2776 0.3925 ( 6742 PWs) bands (ev): -38.9967 -38.9967 -3.2478 -3.2478 -2.2295 -2.2295 -1.9167 -1.9167 -1.5571 -1.5571 -1.4594 -1.4594 -0.6969 -0.6969 3.1416 3.1416 4.5316 4.5316 4.6148 4.6148 4.9148 4.9148 11.2617 11.2617 14.1118 14.1118 14.3434 14.3434 k = 0.4904-0.2831 0.4004 ( 6734 PWs) bands (ev): -38.9967 -38.9967 -3.2485 -3.2485 -2.2294 -2.2294 -1.9157 -1.9157 -1.5570 -1.5570 -1.4590 -1.4590 -0.6881 -0.6881 3.1360 3.1360 4.5277 4.5277 4.6108 4.6108 4.8995 4.8995 11.2600 11.2600 14.1289 14.1289 14.3621 14.3621 k = 0.5000-0.2887 0.4082 ( 6742 PWs) bands (ev): -38.9967 -38.9967 -3.2487 -3.2487 -2.2294 -2.2294 -1.9154 -1.9154 -1.5570 -1.5570 -1.4589 -1.4589 -0.6852 -0.6852 3.1342 3.1342 4.5264 4.5264 4.6095 4.6095 4.8945 4.8945 11.2595 11.2595 14.1347 14.1347 14.3684 14.3684 k = 0.5000-0.2887 0.4082 ( 6742 PWs) bands (ev): -38.9967 -38.9967 -3.2487 -3.2487 -2.2294 -2.2294 -1.9154 -1.9154 -1.5570 -1.5570 -1.4589 -1.4589 -0.6852 -0.6852 3.1342 3.1342 4.5264 4.5264 4.6095 4.6095 4.8945 4.8945 11.2595 11.2595 14.1347 14.1347 14.3684 14.3685 k = 0.5000-0.2776 0.4161 ( 6726 PWs) bands (ev): -38.9967 -38.9967 -3.2485 -3.2479 -2.2296 -2.2293 -1.9163 -1.9146 -1.5572 -1.5568 -1.4593 -1.4587 -0.6862 -0.6851 3.1349 3.1356 4.5026 4.5031 4.5897 4.5901 4.9402 4.9407 11.2621 11.2623 14.1274 14.1279 14.3613 14.3619 k = 0.5000-0.2665 0.4240 ( 6734 PWs) bands (ev): -38.9967 -38.9967 -3.2473 -3.2460 -2.2297 -2.2293 -1.9174 -1.9141 -1.5575 -1.5567 -1.4601 -1.4588 -0.6883 -0.6860 3.1378 3.1392 4.4292 4.4299 4.5700 4.5707 5.0414 5.0421 11.2702 11.2705 14.1028 14.1038 14.3440 14.3453 k = 0.5000-0.2554 0.4318 ( 6742 PWs) bands (ev): -38.9967 -38.9967 -3.2450 -3.2431 -2.2299 -2.2292 -1.9187 -1.9137 -1.5579 -1.5568 -1.4611 -1.4592 -0.6913 -0.6878 3.1429 3.1450 4.3331 4.3339 4.5575 4.5586 5.1640 5.1647 11.2836 11.2842 14.0534 14.0546 14.3260 14.3280 k = 0.5000-0.2443 0.4397 ( 6742 PWs) bands (ev): -38.9967 -38.9967 -3.2417 -3.2392 -2.2301 -2.2292 -1.9202 -1.9136 -1.5583 -1.5569 -1.4624 -1.4599 -0.6952 -0.6906 3.1501 3.1529 4.2322 4.2330 4.5449 4.5465 5.2971 5.2978 11.3024 11.3031 13.9737 13.9750 14.3154 14.3182 k = 0.5000-0.2332 0.4475 ( 6738 PWs) bands (ev): -38.9967 -38.9967 -3.2375 -3.2344 -2.2304 -2.2293 -1.9219 -1.9136 -1.5588 -1.5571 -1.4639 -1.4609 -0.6999 -0.6942 3.1595 3.1630 4.1322 4.1330 4.5304 4.5325 5.4370 5.4378 11.3264 11.3273 13.8650 13.8661 14.3135 14.3175 k = 0.5000-0.2221 0.4554 ( 6740 PWs) bands (ev): -38.9967 -38.9967 -3.2323 -3.2286 -2.2307 -2.2294 -1.9237 -1.9138 -1.5594 -1.5573 -1.4657 -1.4621 -0.7055 -0.6987 3.1709 3.1752 4.0350 4.0358 4.5135 4.5161 5.5824 5.5831 11.3556 11.3567 13.7322 13.7332 14.3181 14.3242 k = 0.5000-0.2110 0.4632 ( 6724 PWs) bands (ev): -38.9967 -38.9967 -3.2263 -3.2219 -2.2310 -2.2296 -1.9258 -1.9142 -1.5600 -1.5576 -1.4677 -1.4637 -0.7118 -0.7039 3.1844 3.1894 3.9415 3.9423 4.4941 4.4971 5.7323 5.7330 11.3898 11.3911 13.5804 13.5812 14.3267 14.3363 k = 0.5000-0.1999 0.4711 ( 6720 PWs) bands (ev): -38.9967 -38.9967 -3.2196 -3.2145 -2.2313 -2.2298 -1.9279 -1.9148 -1.5605 -1.5579 -1.4700 -1.4655 -0.7188 -0.7098 3.1998 3.2056 3.8522 3.8530 4.4722 4.4758 5.8863 5.8870 11.4289 11.4304 13.4135 13.4142 14.3367 14.3523 k = 0.5000-0.1887 0.4789 ( 6736 PWs) bands (ev): -38.9967 -38.9967 -3.2121 -3.2064 -2.2317 -2.2300 -1.9303 -1.9155 -1.5611 -1.5583 -1.4725 -1.4676 -0.7264 -0.7162 3.2172 3.2239 3.7673 3.7681 4.4479 4.4521 6.0440 6.0447 11.4727 11.4743 13.2349 13.2354 14.3452 14.3711 k = 0.5000-0.1776 0.4868 ( 6732 PWs) bands (ev): -38.9967 -38.9967 -3.2040 -3.1976 -2.2321 -2.2304 -1.9328 -1.9164 -1.5616 -1.5587 -1.4751 -1.4700 -0.7344 -0.7231 3.2364 3.2440 3.6871 3.6879 4.4214 4.4262 6.2052 6.2059 11.5211 11.5228 13.0472 13.0476 14.3470 14.3907 k = 0.5000-0.1665 0.4946 ( 6726 PWs) bands (ev): -38.9967 -38.9967 -3.1954 -3.1883 -2.2325 -2.2308 -1.9354 -1.9175 -1.5621 -1.5591 -1.4780 -1.4726 -0.7428 -0.7305 3.2574 3.2660 3.6116 3.6124 4.3928 4.3983 6.3695 6.3701 11.5737 11.5757 12.8525 12.8528 14.3344 14.4043 k = 0.5000-0.1554 0.5025 ( 6726 PWs) bands (ev): -38.9967 -38.9967 -3.1865 -3.1787 -2.2330 -2.2312 -1.9381 -1.9187 -1.5625 -1.5594 -1.4810 -1.4754 -0.7514 -0.7380 3.2801 3.2897 3.5409 3.5417 4.3622 4.3685 6.5365 6.5372 11.6305 11.6325 12.6528 12.6529 14.2997 14.3782 k = 0.5000-0.1443 0.5103 ( 6726 PWs) bands (ev): -38.9967 -38.9967 -3.1772 -3.1687 -2.2335 -2.2317 -1.9408 -1.9200 -1.5629 -1.5598 -1.4842 -1.4784 -0.7601 -0.7457 3.3043 3.3151 3.4751 3.4760 4.3300 4.3371 6.7061 6.7067 11.6911 11.6931 12.4495 12.4496 14.2430 14.3039 k = 0.5000-0.1332 0.5182 ( 6728 PWs) bands (ev): -38.9967 -38.9967 -3.1678 -3.1586 -2.2340 -2.2323 -1.9437 -1.9214 -1.5631 -1.5601 -1.4874 -1.4816 -0.7688 -0.7535 3.3296 3.3419 3.4144 3.4157 4.2962 4.3043 6.8777 6.8783 11.7550 11.7568 12.2441 12.2446 14.1704 14.2161 k = 0.5000-0.1221 0.5260 ( 6730 PWs) bands (ev): -38.9967 -38.9967 -3.1584 -3.1485 -2.2345 -2.2330 -1.9465 -1.9229 -1.5631 -1.5603 -1.4907 -1.4850 -0.7774 -0.7612 3.3481 3.3562 3.3683 3.3726 4.2610 4.2703 7.0510 7.0516 11.8209 11.8215 12.0391 12.0409 14.0882 14.1234 k = 0.5000-0.1110 0.5339 ( 6730 PWs) bands (ev): -38.9967 -38.9967 -3.1491 -3.1386 -2.2350 -2.2336 -1.9493 -1.9244 -1.5631 -1.5605 -1.4940 -1.4885 -0.7857 -0.7686 3.3060 3.3066 3.3877 3.4010 4.2248 4.2353 7.2254 7.2259 11.8144 11.8200 11.9040 11.9122 14.0000 14.0282 k = 0.5000-0.0999 0.5417 ( 6726 PWs) bands (ev): -38.9967 -38.9967 -3.1401 -3.1289 -2.2356 -2.2343 -1.9521 -1.9260 -1.5629 -1.5606 -1.4973 -1.4920 -0.7936 -0.7757 3.2604 3.2605 3.4165 3.4319 4.1876 4.1997 7.4000 7.4005 11.6203 11.6222 11.9697 11.9745 13.9085 13.9316 k = 0.5000-0.0888 0.5496 ( 6720 PWs) bands (ev): -38.9967 -38.9967 -3.1315 -3.1197 -2.2361 -2.2351 -1.9547 -1.9275 -1.5625 -1.5606 -1.5005 -1.4955 -0.8010 -0.7824 3.2193 3.2193 3.4465 3.4639 4.1499 4.1638 7.5740 7.5744 11.4196 11.4210 12.0438 12.0482 13.8152 13.8347 k = 0.5000-0.0777 0.5574 ( 6720 PWs) bands (ev): -38.9967 -38.9967 -3.1236 -3.1111 -2.2366 -2.2358 -1.9571 -1.9290 -1.5621 -1.5605 -1.5035 -1.4989 -0.8079 -0.7886 3.1829 3.1830 3.4770 3.4968 4.1118 4.1279 7.7459 7.7463 11.2227 11.2239 12.1196 12.1239 13.7218 13.7385 k = 0.5000-0.0666 0.5653 ( 6720 PWs) bands (ev): -38.9967 -38.9967 -3.1163 -3.1033 -2.2371 -2.2365 -1.9594 -1.9304 -1.5615 -1.5604 -1.5064 -1.5022 -0.8140 -0.7941 3.1515 3.1515 3.5075 3.5301 4.0739 4.0926 7.9138 7.9141 11.0324 11.0335 12.1958 12.2001 13.6297 13.6443 k = 0.5000-0.0555 0.5731 ( 6716 PWs) bands (ev): -38.9967 -38.9967 -3.1099 -3.0964 -2.2375 -2.2371 -1.9614 -1.9316 -1.5608 -1.5602 -1.5089 -1.5053 -0.8193 -0.7990 3.1249 3.1249 3.5374 3.5633 4.0366 4.0585 8.0750 8.0752 10.8520 10.8530 12.2708 12.2752 13.5407 13.5537 k = 0.5000-0.0444 0.5810 ( 6720 PWs) bands (ev): -38.9967 -38.9967 -3.1044 -3.0905 -2.2379 -2.2377 -1.9631 -1.9327 -1.5601 -1.5600 -1.5112 -1.5080 -0.8238 -0.8030 3.1031 3.1032 3.5658 3.5958 4.0008 4.0266 8.2252 8.2254 10.6856 10.6867 12.3425 12.3471 13.4573 13.4690 k = 0.5000-0.0333 0.5888 ( 6712 PWs) bands (ev): -38.9967 -38.9967 -3.1001 -3.0858 -2.2382 -2.2382 -1.9645 -1.9336 -1.5597 -1.5594 -1.5130 -1.5103 -0.8273 -0.8062 3.0863 3.0863 3.5915 3.6263 3.9676 3.9982 8.3584 8.3585 10.5398 10.5408 12.4079 12.4125 13.3826 13.3934 k = 0.5000-0.0222 0.5967 ( 6714 PWs) bands (ev): -38.9967 -38.9967 -3.0969 -3.0824 -2.2385 -2.2385 -1.9655 -1.9342 -1.5596 -1.5589 -1.5144 -1.5121 -0.8299 -0.8086 3.0742 3.0742 3.6126 3.6527 3.9393 3.9752 8.4660 8.4661 10.4230 10.4241 12.4621 12.4668 13.3217 13.3318 k = 0.5000-0.0111 0.6045 ( 6714 PWs) bands (ev): -38.9967 -38.9967 -3.0950 -3.0803 -2.2387 -2.2386 -1.9661 -1.9346 -1.5594 -1.5585 -1.5152 -1.5131 -0.8314 -0.8100 3.0670 3.0670 3.6267 3.6716 3.9192 3.9598 8.5374 8.5374 10.3462 10.3473 12.4989 12.5038 13.2807 13.2905 k = 0.5000-0.0000 0.6124 ( 6688 PWs) bands (ev): -38.9967 -38.9967 -3.0943 -3.0796 -2.2388 -2.2387 -1.9663 -1.9348 -1.5594 -1.5584 -1.5155 -1.5135 -0.8320 -0.8104 3.0646 3.0646 3.6318 3.6787 3.9117 3.9544 8.5626 8.5626 10.3191 10.3203 12.5121 12.5170 13.2661 13.2757 k = 0.5000-0.0000 0.6124 ( 6688 PWs) bands (ev): -38.9967 -38.9967 -3.0943 -3.0796 -2.2388 -2.2387 -1.9663 -1.9348 -1.5594 -1.5584 -1.5155 -1.5135 -0.8320 -0.8104 3.0646 3.0646 3.6318 3.6787 3.9117 3.9544 8.5626 8.5626 10.3191 10.3203 12.5121 12.5170 13.2661 13.2757 k = 0.4934 0.0114 0.6124 ( 6709 PWs) bands (ev): -38.9967 -38.9967 -3.0944 -3.0797 -2.2390 -2.2385 -1.9663 -1.9348 -1.5595 -1.5584 -1.5154 -1.5134 -0.8325 -0.8110 3.0605 3.0608 3.6337 3.6792 3.9191 3.9605 8.5507 8.5507 10.3305 10.3322 12.5074 12.5128 13.2726 13.2825 k = 0.4868 0.0228 0.6124 ( 6709 PWs) bands (ev): -38.9967 -38.9967 -3.0946 -3.0800 -2.2391 -2.2383 -1.9663 -1.9349 -1.5598 -1.5585 -1.5150 -1.5130 -0.8339 -0.8125 3.0493 3.0500 3.6366 3.6778 3.9432 3.9806 8.5153 8.5154 10.3646 10.3672 12.4946 12.5011 13.2913 13.3018 k = 0.4803 0.0342 0.6124 ( 6709 PWs) bands (ev): -38.9967 -38.9967 -3.0950 -3.0805 -2.2393 -2.2380 -1.9663 -1.9351 -1.5603 -1.5588 -1.5145 -1.5123 -0.8361 -0.8149 3.0329 3.0340 3.6370 3.6719 3.9844 4.0160 8.4587 8.4589 10.4199 10.4233 12.4759 12.4833 13.3202 13.3315 k = 0.4737 0.0456 0.6124 ( 6714 PWs) bands (ev): -38.9967 -38.9967 -3.0954 -3.0811 -2.2394 -2.2377 -1.9662 -1.9352 -1.5609 -1.5593 -1.5138 -1.5113 -0.8389 -0.8180 3.0129 3.0144 3.6337 3.6619 4.0406 4.0659 8.3839 8.3843 10.4934 10.4977 12.4536 12.4618 13.3571 13.3693 k = 0.4671 0.0570 0.6124 ( 6717 PWs) bands (ev): -38.9967 -38.9967 -3.0959 -3.0819 -2.2395 -2.2375 -1.9661 -1.9354 -1.5615 -1.5599 -1.5129 -1.5101 -0.8423 -0.8216 2.9908 2.9928 3.6269 3.6493 4.1083 4.1282 8.2947 8.2953 10.5817 10.5867 12.4297 12.4385 13.3997 13.4132 k = 0.4605 0.0684 0.6124 ( 6711 PWs) bands (ev): -38.9967 -38.9967 -3.0965 -3.0828 -2.2395 -2.2372 -1.9659 -1.9356 -1.5623 -1.5606 -1.5119 -1.5087 -0.8461 -0.8257 2.9678 2.9702 3.6177 3.6353 4.1846 4.2003 8.1945 8.1953 10.6815 10.6872 12.4059 12.4151 13.4462 13.4613 k = 0.4539 0.0798 0.6124 ( 6711 PWs) bands (ev): -38.9967 -38.9967 -3.0971 -3.0837 -2.2396 -2.2369 -1.9657 -1.9358 -1.5632 -1.5614 -1.5107 -1.5071 -0.8501 -0.8301 2.9448 2.9475 3.6071 3.6210 4.2674 4.2796 8.0865 8.0875 10.7896 10.7961 12.3835 12.3931 13.4950 13.5121 k = 0.4474 0.0912 0.6124 ( 6719 PWs) bands (ev): -38.9967 -38.9967 -3.0978 -3.0847 -2.2396 -2.2366 -1.9655 -1.9360 -1.5641 -1.5622 -1.5096 -1.5053 -0.8543 -0.8347 2.9224 2.9253 3.5959 3.6069 4.3546 4.3643 7.9734 7.9745 10.9034 10.9108 12.3638 12.3738 13.5445 13.5643 k = 0.4408 0.1026 0.6124 ( 6722 PWs) bands (ev): -38.9967 -38.9967 -3.0985 -3.0858 -2.2396 -2.2364 -1.9652 -1.9362 -1.5651 -1.5630 -1.5084 -1.5035 -0.8585 -0.8393 2.9010 2.9042 3.5847 3.5934 4.4449 4.4525 7.8576 7.8587 11.0203 11.0286 12.3479 12.3582 13.5934 13.6166 k = 0.4342 0.1140 0.6124 ( 6726 PWs) bands (ev): -38.9967 -38.9967 -3.0991 -3.0868 -2.2395 -2.2361 -1.9649 -1.9364 -1.5661 -1.5638 -1.5071 -1.5017 -0.8627 -0.8439 2.8811 2.8844 3.5738 3.5808 4.5366 4.5426 7.7411 7.7423 11.1380 11.1472 12.3369 12.3477 13.6401 13.6681 k = 0.4276 0.1253 0.6124 ( 6726 PWs) bands (ev): -38.9967 -38.9967 -3.0998 -3.0878 -2.2395 -2.2359 -1.9645 -1.9365 -1.5670 -1.5645 -1.5060 -1.5000 -0.8667 -0.8483 2.8628 2.8662 3.5637 3.5692 4.6284 4.6331 7.6261 7.6273 11.2535 11.2638 12.3323 12.3436 13.6823 13.7175 k = 0.4211 0.1367 0.6124 ( 6726 PWs) bands (ev): -38.9967 -38.9967 -3.1004 -3.0888 -2.2394 -2.2357 -1.9642 -1.9367 -1.5679 -1.5652 -1.5048 -1.4983 -0.8704 -0.8524 2.8463 2.8499 3.5544 3.5588 4.7184 4.7223 7.5147 7.5158 11.3641 11.3752 12.3358 12.3474 13.7161 13.7628 k = 0.4145 0.1481 0.6124 ( 6734 PWs) bands (ev): -38.9967 -38.9967 -3.1009 -3.0897 -2.2394 -2.2355 -1.9638 -1.9368 -1.5688 -1.5658 -1.5038 -1.4967 -0.8738 -0.8562 2.8318 2.8355 3.5461 3.5496 4.8049 4.8081 7.4090 7.4100 11.4661 11.4780 12.3493 12.3611 13.7309 13.7967 k = 0.4079 0.1595 0.6124 ( 6736 PWs) bands (ev): -38.9967 -38.9967 -3.1014 -3.0905 -2.2393 -2.2354 -1.9635 -1.9369 -1.5695 -1.5664 -1.5029 -1.4954 -0.8768 -0.8596 2.8194 2.8231 3.5390 3.5418 4.8856 4.8885 7.3116 7.3125 11.5559 11.5682 12.3744 12.3859 13.7044 13.7522 k = 0.4013 0.1709 0.6124 ( 6735 PWs) bands (ev): -38.9967 -38.9967 -3.1018 -3.0912 -2.2392 -2.2352 -1.9632 -1.9370 -1.5702 -1.5669 -1.5021 -1.4942 -0.8794 -0.8625 2.8092 2.8130 3.5332 3.5353 4.9580 4.9607 7.2253 7.2261 11.6303 11.6424 12.4115 12.4220 13.6317 13.6485 k = 0.3947 0.1823 0.6124 ( 6730 PWs) bands (ev): -38.9967 -38.9967 -3.1021 -3.0918 -2.2392 -2.2351 -1.9630 -1.9370 -1.5707 -1.5672 -1.5014 -1.4932 -0.8814 -0.8647 2.8012 2.8050 3.5286 3.5302 5.0190 5.0218 7.1532 7.1538 11.6872 11.6986 12.4579 12.4667 13.5425 13.5480 k = 0.3882 0.1937 0.6124 ( 6734 PWs) bands (ev): -38.9967 -38.9967 -3.1023 -3.0922 -2.2392 -2.2351 -1.9628 -1.9371 -1.5710 -1.5675 -1.5009 -1.4925 -0.8829 -0.8664 2.7954 2.7992 3.5253 3.5265 5.0656 5.0686 7.0985 7.0991 11.7264 11.7369 12.5064 12.5128 13.4597 13.4634 k = 0.3816 0.2051 0.6124 ( 6733 PWs) bands (ev): -38.9967 -38.9967 -3.1024 -3.0925 -2.2391 -2.2350 -1.9627 -1.9371 -1.5713 -1.5677 -1.5007 -1.4921 -0.8838 -0.8674 2.7920 2.7958 3.5233 3.5242 5.0950 5.0981 7.0642 7.0648 11.7491 11.7588 12.5451 12.5487 13.4005 13.4049 k = 0.3750 0.2165 0.6124 ( 6749 PWs) bands (ev): -38.9968 -38.9967 -3.1025 -3.0925 -2.2391 -2.2350 -1.9627 -1.9371 -1.5713 -1.5677 -1.5006 -1.4920 -0.8841 -0.8678 2.7908 2.7946 3.5227 3.5235 5.1051 5.1082 7.0525 7.0531 11.7565 11.7659 12.5607 12.5620 13.3788 13.3835 k = 0.3750 0.2165 0.6124 ( 6749 PWs) bands (ev): -38.9968 -38.9967 -3.1025 -3.0925 -2.2391 -2.2350 -1.9627 -1.9371 -1.5713 -1.5677 -1.5006 -1.4920 -0.8841 -0.8678 2.7908 2.7946 3.5227 3.5235 5.1051 5.1082 7.0525 7.0531 11.7565 11.7659 12.5607 12.5620 13.3788 13.3835 k = 0.3682 0.2126 0.6012 ( 6731 PWs) bands (ev): -38.9967 -38.9967 -3.0889 -3.0787 -2.2402 -2.2359 -1.9673 -1.9411 -1.5725 -1.5691 -1.5037 -1.4951 -0.9077 -0.8910 2.7290 2.7321 3.5626 3.5626 5.1611 5.1644 7.1656 7.1659 11.7288 11.7406 12.4380 12.4386 13.4132 13.4137 k = 0.3614 0.2086 0.5901 ( 6727 PWs) bands (ev): -38.9967 -38.9967 -3.0753 -3.0648 -2.2414 -2.2368 -1.9723 -1.9455 -1.5738 -1.5706 -1.5069 -1.4982 -0.9326 -0.9157 2.6725 2.6751 3.6039 3.6044 5.2192 5.2226 7.2769 7.2769 11.6844 11.6986 12.3158 12.3159 13.4643 13.4712 k = 0.3545 0.2047 0.5790 ( 6731 PWs) bands (ev): -38.9967 -38.9967 -3.0618 -3.0510 -2.2426 -2.2378 -1.9775 -1.9503 -1.5751 -1.5722 -1.5100 -1.5014 -0.9587 -0.9417 2.6216 2.6237 3.6472 3.6482 5.2791 5.2827 7.3863 7.3867 11.6256 11.6418 12.1941 12.1948 13.5245 13.5503 k = 0.3477 0.2008 0.5678 ( 6731 PWs) bands (ev): -38.9968 -38.9967 -3.0484 -3.0375 -2.2439 -2.2389 -1.9831 -1.9557 -1.5764 -1.5739 -1.5131 -1.5045 -0.9860 -0.9690 2.5765 2.5782 3.6924 3.6938 5.3407 5.3445 7.4942 7.4949 11.5548 11.5727 12.0738 12.0751 13.5473 13.6150 k = 0.3409 0.1968 0.5567 ( 6727 PWs) bands (ev): -38.9968 -38.9967 -3.0354 -3.0243 -2.2452 -2.2400 -1.9891 -1.9616 -1.5778 -1.5756 -1.5160 -1.5076 -1.0142 -0.9973 2.5373 2.5387 3.7395 3.7411 5.4038 5.4077 7.6006 7.6018 11.4746 11.4940 11.9553 11.9571 13.4969 13.5390 k = 0.3341 0.1929 0.5456 ( 6733 PWs) bands (ev): -38.9968 -38.9967 -3.0227 -3.0116 -2.2466 -2.2411 -1.9955 -1.9682 -1.5792 -1.5775 -1.5190 -1.5107 -1.0433 -1.0265 2.5040 2.5052 3.7883 3.7901 5.4683 5.4723 7.7058 7.7073 11.3875 11.4080 11.8390 11.8412 13.4236 13.4575 k = 0.3273 0.1890 0.5344 ( 6717 PWs) bands (ev): -38.9968 -38.9967 -3.0107 -2.9995 -2.2480 -2.2422 -2.0023 -1.9753 -1.5807 -1.5794 -1.5218 -1.5138 -1.0729 -1.0565 2.4768 2.4778 3.8388 3.8408 5.5338 5.5380 7.8097 7.8118 11.2951 11.3164 11.7251 11.7277 13.3456 13.3763 k = 0.3205 0.1850 0.5233 ( 6711 PWs) bands (ev): -38.9968 -38.9967 -2.9993 -2.9883 -2.2494 -2.2434 -2.0096 -1.9832 -1.5822 -1.5813 -1.5246 -1.5168 -1.1029 -1.0869 2.4557 2.4565 3.8908 3.8929 5.6002 5.6045 7.9127 7.9153 11.1992 11.2210 11.6141 11.6170 13.2665 13.2957 k = 0.3136 0.1811 0.5122 ( 6713 PWs) bands (ev): -38.9968 -38.9967 -2.9888 -2.9779 -2.2509 -2.2446 -2.0175 -1.9918 -1.5838 -1.5833 -1.5274 -1.5198 -1.1331 -1.1176 2.4406 2.4412 3.9444 3.9466 5.6672 5.6716 8.0148 8.0180 11.1007 11.1229 11.5062 11.5094 13.1875 13.2160 k = 0.3068 0.1771 0.5010 ( 6721 PWs) bands (ev): -38.9968 -38.9968 -2.9793 -2.9686 -2.2524 -2.2458 -2.0258 -2.0012 -1.5855 -1.5853 -1.5301 -1.5228 -1.1631 -1.1483 2.4315 2.4321 3.9995 4.0017 5.7345 5.7391 8.1163 8.1201 11.0006 11.0230 11.4019 11.4054 13.1092 13.1373 k = 0.3000 0.1732 0.4899 ( 6705 PWs) bands (ev): -38.9968 -38.9968 -2.9709 -2.9606 -2.2538 -2.2470 -2.0348 -2.0113 -1.5873 -1.5872 -1.5328 -1.5257 -1.1928 -1.1787 2.4285 2.4289 4.0559 4.0581 5.8019 5.8066 8.2173 8.2217 10.8996 10.9220 11.3016 11.3052 13.0318 13.0598 k = 0.2932 0.1693 0.4788 ( 6705 PWs) bands (ev): -38.9968 -38.9968 -2.9639 -2.9540 -2.2553 -2.2481 -2.0443 -2.0223 -1.5893 -1.5889 -1.5355 -1.5286 -1.2217 -1.2084 2.4313 2.4316 4.1137 4.1159 5.8690 5.8739 8.3180 8.3231 10.7981 10.8205 11.2056 11.2094 12.9555 12.9834 k = 0.2864 0.1653 0.4676 ( 6705 PWs) bands (ev): -38.9968 -38.9968 -2.9584 -2.9490 -2.2568 -2.2493 -2.0543 -2.0340 -1.5912 -1.5907 -1.5382 -1.5314 -1.2497 -1.2373 2.4399 2.4402 4.1727 4.1748 5.9356 5.9405 8.4184 8.4243 10.6967 10.7187 11.1143 11.1183 12.8805 12.9084 k = 0.2795 0.1614 0.4565 ( 6707 PWs) bands (ev): -38.9968 -38.9968 -2.9546 -2.9457 -2.2582 -2.2504 -2.0649 -2.0464 -1.5931 -1.5925 -1.5409 -1.5342 -1.2766 -1.2652 2.4542 2.4544 4.2329 4.2349 6.0011 6.0061 8.5189 8.5255 10.5954 10.6172 11.0282 11.0323 12.8069 12.8348 k = 0.2727 0.1575 0.4454 ( 6699 PWs) bands (ev): -38.9968 -38.9968 -2.9526 -2.9444 -2.2596 -2.2515 -2.0760 -2.0593 -1.5949 -1.5943 -1.5436 -1.5369 -1.3022 -1.2917 2.4742 2.4743 4.2942 4.2960 6.0653 6.0704 8.6195 8.6269 10.4946 10.5159 10.9477 10.9520 12.7348 12.7628 k = 0.2659 0.1535 0.4342 ( 6711 PWs) bands (ev): -38.9968 -38.9968 -2.9526 -2.9451 -2.2610 -2.2526 -2.0874 -2.0728 -1.5966 -1.5960 -1.5463 -1.5396 -1.3262 -1.3166 2.4996 2.4997 4.3565 4.3581 6.1277 6.1328 8.7203 8.7287 10.3944 10.4153 10.8733 10.8778 12.6644 12.6924 k = 0.2591 0.1496 0.4231 ( 6709 PWs) bands (ev): -38.9968 -38.9968 -2.9548 -2.9480 -2.2623 -2.2536 -2.0992 -2.0866 -1.5981 -1.5977 -1.5490 -1.5423 -1.3486 -1.3400 2.5304 2.5304 4.4197 4.4211 6.1879 6.1931 8.8216 8.8308 10.2949 10.3152 10.8055 10.8101 12.5957 12.6237 k = 0.2523 0.1456 0.4120 ( 6695 PWs) bands (ev): -38.9968 -38.9968 -2.9593 -2.9532 -2.2636 -2.2545 -2.1110 -2.1006 -1.5995 -1.5994 -1.5518 -1.5449 -1.3693 -1.3615 2.5663 2.5663 4.4837 4.4850 6.2455 6.2507 8.9233 8.9335 10.1962 10.2159 10.7446 10.7494 12.5288 12.5568 k = 0.2455 0.1417 0.4008 ( 6705 PWs) bands (ev): -38.9968 -38.9968 -2.9662 -2.9609 -2.2648 -2.2554 -2.1228 -2.1144 -1.6008 -1.6007 -1.5545 -1.5475 -1.3883 -1.3814 2.6073 2.6074 4.5485 4.5496 6.3001 6.3053 9.0256 9.0368 10.0982 10.1174 10.6911 10.6963 12.4639 12.4918 k = 0.2386 0.1378 0.3897 ( 6713 PWs) bands (ev): -38.9969 -38.9968 -2.9756 -2.9710 -2.2659 -2.2563 -2.1345 -2.1280 -1.6022 -1.6018 -1.5572 -1.5501 -1.4057 -1.3994 2.6532 2.6534 4.6140 4.6148 6.3511 6.3563 9.1285 9.1407 10.0010 10.0197 10.6456 10.6510 12.4009 12.4288 k = 0.2318 0.1338 0.3786 ( 6721 PWs) bands (ev): -38.9969 -38.9969 -2.9874 -2.9836 -2.2670 -2.2571 -2.1458 -2.1412 -1.6033 -1.6026 -1.5598 -1.5526 -1.4214 -1.4158 2.7040 2.7042 4.6800 4.6805 6.3982 6.4034 9.2322 9.2452 9.9047 9.9229 10.6082 10.6142 12.3401 12.3678 k = 0.2250 0.1299 0.3674 ( 6717 PWs) bands (ev): -38.9969 -38.9969 -3.0018 -2.9986 -2.2679 -2.2578 -2.1567 -2.1536 -1.6042 -1.6032 -1.5624 -1.5550 -1.4357 -1.4305 2.7594 2.7597 4.7464 4.7467 6.4411 6.4463 9.3365 9.3502 9.8090 9.8272 10.5795 10.5860 12.2815 12.3089 k = 0.2182 0.1260 0.3563 ( 6717 PWs) bands (ev): -38.9969 -38.9969 -3.0186 -3.0160 -2.2688 -2.2584 -2.1670 -2.1653 -1.6049 -1.6036 -1.5650 -1.5574 -1.4485 -1.4437 2.8194 2.8197 4.8132 4.8132 6.4793 6.4844 9.4415 9.4551 9.7142 9.7332 10.5597 10.5669 12.2251 12.2523 k = 0.2114 0.1220 0.3452 ( 6719 PWs) bands (ev): -38.9969 -38.9969 -3.0376 -3.0356 -2.2695 -2.2590 -2.1766 -2.1761 -1.6053 -1.6037 -1.5674 -1.5597 -1.4601 -1.4556 2.8838 2.8841 4.8799 4.8802 6.5127 6.5177 9.5468 9.5531 9.6203 9.6474 10.5490 10.5570 12.1711 12.1980 k = 0.2045 0.1181 0.3340 ( 6703 PWs) bands (ev): -38.9969 -38.9969 -3.0588 -3.0572 -2.2702 -2.2595 -2.1859 -2.1854 -1.6054 -1.6036 -1.5697 -1.5620 -1.4706 -1.4661 2.9524 2.9528 4.9467 4.9473 6.5410 6.5458 9.5255 9.5322 9.6542 9.6818 10.5475 10.5565 12.1196 12.1460 k = 0.1977 0.1142 0.3229 ( 6699 PWs) bands (ev): -38.9969 -38.9969 -3.0819 -3.0807 -2.2707 -2.2600 -2.1948 -2.1936 -1.6052 -1.6033 -1.5719 -1.5641 -1.4800 -1.4756 3.0252 3.0256 5.0135 5.0144 6.5640 6.5687 9.4325 9.4425 9.7610 9.7860 10.5552 10.5654 12.0705 12.0965 k = 0.1909 0.1102 0.3118 ( 6705 PWs) bands (ev): -38.9969 -38.9969 -3.1067 -3.1059 -2.2711 -2.2603 -2.2027 -2.2009 -1.6048 -1.6027 -1.5740 -1.5662 -1.4886 -1.4841 3.1019 3.1024 5.0802 5.0813 6.5819 6.5864 9.3396 9.3500 9.8683 9.8939 10.5721 10.5835 12.0241 12.0495 k = 0.1841 0.1063 0.3006 ( 6713 PWs) bands (ev): -38.9969 -38.9969 -3.1329 -3.1324 -2.2713 -2.2606 -2.2097 -2.2076 -1.6041 -1.6019 -1.5759 -1.5682 -1.4963 -1.4918 3.1826 3.1831 5.1465 5.1479 6.5947 6.5990 9.2468 9.2571 9.9758 10.0028 10.5979 10.6107 11.9804 12.0051 k = 0.1773 0.1023 0.2895 ( 6709 PWs) bands (ev): -38.9970 -38.9969 -3.1603 -3.1600 -2.2715 -2.2608 -2.2158 -2.2136 -1.6031 -1.6009 -1.5777 -1.5701 -1.5034 -1.4987 3.2670 3.2675 5.2125 5.2141 6.6025 6.6067 9.1542 9.1641 10.0835 10.1120 10.6321 10.6466 11.9394 11.9634 k = 0.1705 0.0984 0.2784 ( 6699 PWs) bands (ev): -38.9970 -38.9970 -3.1886 -3.1884 -2.2715 -2.2609 -2.2211 -2.2189 -1.6019 -1.5997 -1.5793 -1.5718 -1.5098 -1.5049 3.3550 3.3555 5.2778 5.2797 6.6057 6.6096 9.0615 9.0709 10.1909 10.2210 10.6745 10.6907 11.9014 11.9244 k = 0.1636 0.0945 0.2672 ( 6699 PWs) bands (ev): -38.9970 -38.9970 -3.2175 -3.2175 -2.2714 -2.2610 -2.2258 -2.2237 -1.6005 -1.5983 -1.5808 -1.5735 -1.5157 -1.5105 3.4465 3.4470 5.3425 5.3446 6.6045 6.6082 8.9686 8.9774 10.2978 10.3296 10.7242 10.7422 11.8662 11.8881 k = 0.1568 0.0905 0.2561 ( 6711 PWs) bands (ev): -38.9970 -38.9970 -3.2469 -3.2468 -2.2712 -2.2609 -2.2299 -2.2279 -1.5989 -1.5968 -1.5822 -1.5751 -1.5211 -1.5156 3.5413 3.5419 5.4063 5.4086 6.5993 6.6028 8.8752 8.8835 10.4038 10.4371 10.7807 10.8005 11.8341 11.8547 k = 0.1500 0.0866 0.2449 ( 6703 PWs) bands (ev): -38.9970 -38.9970 -3.2764 -3.2763 -2.2709 -2.2609 -2.2334 -2.2317 -1.5973 -1.5952 -1.5834 -1.5764 -1.5260 -1.5202 3.6393 3.6399 5.4690 5.4715 6.5906 6.5939 8.7813 8.7891 10.5087 10.5431 10.8430 10.8645 11.8051 11.8242 k = 0.1432 0.0827 0.2338 ( 6703 PWs) bands (ev): -38.9970 -38.9970 -3.3058 -3.3056 -2.2705 -2.2607 -2.2365 -2.2351 -1.5957 -1.5936 -1.5843 -1.5776 -1.5305 -1.5244 3.7405 3.7410 5.5306 5.5333 6.5789 6.5819 8.6867 8.6938 10.6118 10.6470 10.9100 10.9330 11.7793 11.7966 k = 0.1364 0.0787 0.2227 ( 6699 PWs) bands (ev): -38.9970 -38.9970 -3.3349 -3.3347 -2.2700 -2.2606 -2.2392 -2.2381 -1.5942 -1.5922 -1.5850 -1.5785 -1.5345 -1.5282 3.8445 3.8450 5.5908 5.5936 6.5645 6.5673 8.5911 8.5977 10.7129 10.7481 10.9808 11.0049 11.7566 11.7719 k = 0.1295 0.0748 0.2115 ( 6715 PWs) bands (ev): -38.9970 -38.9970 -3.3635 -3.3633 -2.2695 -2.2604 -2.2416 -2.2408 -1.5930 -1.5912 -1.5850 -1.5790 -1.5382 -1.5316 3.9514 3.9519 5.6494 5.6523 6.5479 6.5506 8.4944 8.5004 10.8113 10.8457 11.0538 11.0784 11.7373 11.7501 k = 0.1227 0.0709 0.2004 ( 6715 PWs) bands (ev): -38.9971 -38.9971 -3.3914 -3.3913 -2.2690 -2.2601 -2.2437 -2.2432 -1.5922 -1.5910 -1.5841 -1.5790 -1.5415 -1.5347 4.0610 4.0614 5.7064 5.7093 6.5297 6.5321 8.3964 8.4019 10.9065 10.9389 11.1276 11.1522 11.7213 11.7313 k = 0.1159 0.0669 0.1893 ( 6707 PWs) bands (ev): -38.9971 -38.9971 -3.4186 -3.4185 -2.2684 -2.2599 -2.2456 -2.2454 -1.5920 -1.5914 -1.5826 -1.5783 -1.5445 -1.5375 4.1731 4.1735 5.7614 5.7644 6.5102 6.5124 8.2969 8.3019 10.9979 11.0271 11.2005 11.2244 11.7086 11.7154 k = 0.1091 0.0630 0.1781 ( 6707 PWs) bands (ev): -38.9971 -38.9971 -3.4448 -3.4447 -2.2678 -2.2596 -2.2474 -2.2473 -1.5923 -1.5922 -1.5807 -1.5772 -1.5471 -1.5400 4.2876 4.2879 5.8144 5.8174 6.4898 6.4919 8.1958 8.2003 11.0845 11.1094 11.2708 11.2933 11.6992 11.7023 k = 0.1023 0.0590 0.1670 ( 6701 PWs) bands (ev): -38.9971 -38.9971 -3.4700 -3.4698 -2.2671 -2.2594 -2.2491 -2.2488 -1.5931 -1.5929 -1.5787 -1.5756 -1.5494 -1.5423 4.4043 4.4046 5.8651 5.8681 6.4690 6.4709 8.0929 8.0970 11.1657 11.1851 11.3368 11.3574 11.6920 11.6930 k = 0.0955 0.0551 0.1559 ( 6705 PWs) bands (ev): -38.9971 -38.9971 -3.4939 -3.4938 -2.2665 -2.2592 -2.2507 -2.2501 -1.5940 -1.5938 -1.5766 -1.5738 -1.5513 -1.5443 4.5232 4.5234 5.9134 5.9164 6.4481 6.4498 7.9882 7.9918 11.2407 11.2536 11.3969 11.4153 11.6843 11.6898 k = 0.0886 0.0512 0.1447 ( 6711 PWs) bands (ev): -38.9971 -38.9971 -3.5166 -3.5165 -2.2659 -2.2590 -2.2521 -2.2514 -1.5950 -1.5948 -1.5744 -1.5719 -1.5530 -1.5461 4.6439 4.6441 5.9591 5.9620 6.4274 6.4290 7.8815 7.8846 11.3085 11.3144 11.4499 11.4660 11.6789 11.6890 k = 0.0818 0.0472 0.1336 ( 6715 PWs) bands (ev): -38.9971 -38.9971 -3.5379 -3.5379 -2.2652 -2.2588 -2.2533 -2.2525 -1.5961 -1.5959 -1.5724 -1.5700 -1.5544 -1.5477 4.7665 4.7666 6.0021 6.0048 6.4072 6.4087 7.7727 7.7754 11.3675 11.3687 11.4952 11.5091 11.6757 11.6900 k = 0.0750 0.0433 0.1225 ( 6719 PWs) bands (ev): -38.9971 -38.9971 -3.5578 -3.5577 -2.2646 -2.2586 -2.2545 -2.2535 -1.5971 -1.5969 -1.5704 -1.5682 -1.5555 -1.5491 4.8906 4.8907 6.0420 6.0446 6.3880 6.3892 7.6618 7.6642 11.4132 11.4210 11.5329 11.5446 11.6742 11.6919 k = 0.0682 0.0394 0.1113 ( 6725 PWs) bands (ev): -38.9971 -38.9971 -3.5762 -3.5761 -2.2640 -2.2585 -2.2554 -2.2545 -1.5981 -1.5980 -1.5684 -1.5664 -1.5564 -1.5504 5.0162 5.0162 6.0789 6.0813 6.3698 6.3709 7.5489 7.5509 11.4521 11.4654 11.5634 11.5731 11.6738 11.6936 k = 0.0614 0.0354 0.1002 ( 6733 PWs) bands (ev): -38.9972 -38.9972 -3.5929 -3.5929 -2.2634 -2.2584 -2.2563 -2.2553 -1.5990 -1.5990 -1.5666 -1.5647 -1.5571 -1.5515 5.1430 5.1431 6.1124 6.1146 6.3530 6.3540 7.4338 7.4355 11.4850 11.5021 11.5877 11.5955 11.6740 11.6942 k = 0.0545 0.0315 0.0891 ( 6737 PWs) bands (ev): -38.9972 -38.9972 -3.6081 -3.6081 -2.2628 -2.2583 -2.2571 -2.2561 -1.5999 -1.5999 -1.5649 -1.5632 -1.5576 -1.5526 5.2708 5.2710 6.1423 6.1444 6.3380 6.3388 7.3167 7.3181 11.5130 11.5319 11.6070 11.6130 11.6741 11.6930 k = 0.0477 0.0276 0.0779 ( 6743 PWs) bands (ev): -38.9972 -38.9972 -3.6216 -3.6215 -2.2623 -2.2583 -2.2577 -2.2568 -1.6008 -1.6008 -1.5634 -1.5618 -1.5579 -1.5534 5.3996 5.3997 6.1685 6.1703 6.3249 6.3257 7.1977 7.1988 11.5369 11.5554 11.6222 11.6268 11.6738 11.6899 k = 0.0409 0.0236 0.0668 ( 6727 PWs) bands (ev): -38.9972 -38.9972 -3.6333 -3.6333 -2.2618 -2.2584 -2.2582 -2.2574 -1.6015 -1.6015 -1.5620 -1.5606 -1.5582 -1.5542 5.5289 5.5291 6.1905 6.1921 6.3142 6.3148 7.0769 7.0777 11.5572 11.5735 11.6340 11.6378 11.6729 11.6853 k = 0.0341 0.0197 0.0557 ( 6723 PWs) bands (ev): -38.9972 -38.9972 -3.6433 -3.6433 -2.2613 -2.2587 -2.2584 -2.2579 -1.6022 -1.6022 -1.5608 -1.5596 -1.5583 -1.5550 5.6586 5.6588 6.2081 6.2095 6.3062 6.3068 6.9544 6.9550 11.5744 11.5871 11.6433 11.6465 11.6715 11.6797 k = 0.0273 0.0157 0.0445 ( 6711 PWs) bands (ev): -38.9972 -38.9972 -3.6515 -3.6515 -2.2608 -2.2590 -2.2586 -2.2583 -1.6027 -1.6027 -1.5597 -1.5587 -1.5583 -1.5556 5.7882 5.7884 6.2211 6.2222 6.3013 6.3019 6.8305 6.8309 11.5886 11.5971 11.6504 11.6532 11.6698 11.6740 k = 0.0205 0.0118 0.0334 ( 6719 PWs) bands (ev): -38.9972 -38.9972 -3.6580 -3.6580 -2.2604 -2.2592 -2.2588 -2.2586 -1.6032 -1.6032 -1.5589 -1.5581 -1.5581 -1.5562 5.9172 5.9174 6.2299 6.2306 6.2995 6.2999 6.7055 6.7058 11.5996 11.6041 11.6557 11.6582 11.6679 11.6690 k = 0.0136 0.0079 0.0223 ( 6731 PWs) bands (ev): -38.9972 -38.9972 -3.6625 -3.6625 -2.2600 -2.2594 -2.2591 -2.2589 -1.6035 -1.6035 -1.5583 -1.5579 -1.5577 -1.5567 6.0437 6.0439 6.2364 6.2369 6.2996 6.3000 6.5801 6.5803 11.6073 11.6089 11.6596 11.6615 11.6654 11.6661 k = 0.0068 0.0039 0.0111 ( 6735 PWs) bands (ev): -38.9972 -38.9972 -3.6653 -3.6653 -2.2597 -2.2594 -2.2593 -2.2591 -1.6037 -1.6037 -1.5579 -1.5577 -1.5575 -1.5571 6.1574 6.1575 6.2503 6.2505 6.3005 6.3007 6.4564 6.4565 11.6116 11.6119 11.6621 11.6632 11.6636 11.6645 k = 0.0000 0.0000 0.0000 ( 6735 PWs) bands (ev): -38.9972 -38.9972 -3.6662 -3.6662 -2.2594 -2.2594 -2.2594 -2.2594 -1.6037 -1.6037 -1.5575 -1.5575 -1.5575 -1.5575 6.2019 6.2019 6.3010 6.3010 6.3010 6.3010 6.3626 6.3626 11.6129 11.6129 11.6634 11.6634 11.6634 11.6634 k = 0.0000 0.0000 0.0000 ( 6735 PWs) bands (ev): -38.9972 -38.9972 -3.6662 -3.6662 -2.2594 -2.2594 -2.2594 -2.2594 -1.6037 -1.6037 -1.5575 -1.5575 -1.5575 -1.5575 6.2019 6.2019 6.3010 6.3010 6.3010 6.3010 6.3626 6.3626 11.6129 11.6129 11.6634 11.6634 11.6634 11.6634 k = 0.0111 0.0064 0.0045 ( 6735 PWs) bands (ev): -38.9972 -38.9972 -3.6653 -3.6653 -2.2597 -2.2593 -2.2593 -2.2591 -1.6037 -1.6037 -1.5578 -1.5576 -1.5576 -1.5571 6.1572 6.1572 6.2508 6.2508 6.3010 6.3011 6.4559 6.4559 11.6118 11.6118 11.6625 11.6633 11.6633 11.6643 k = 0.0222 0.0128 0.0091 ( 6726 PWs) bands (ev): -38.9972 -38.9972 -3.6626 -3.6626 -2.2601 -2.2592 -2.2592 -2.2589 -1.6035 -1.6035 -1.5581 -1.5579 -1.5579 -1.5566 6.0420 6.0420 6.2392 6.2392 6.3010 6.3014 6.5781 6.5781 11.6082 11.6082 11.6614 11.6629 11.6629 11.6651 k = 0.0333 0.0192 0.0136 ( 6723 PWs) bands (ev): -38.9972 -38.9972 -3.6580 -3.6580 -2.2605 -2.2590 -2.2590 -2.2587 -1.6032 -1.6032 -1.5584 -1.5584 -1.5584 -1.5561 5.9131 5.9131 6.2374 6.2374 6.3011 6.3017 6.7011 6.7011 11.6023 11.6023 11.6601 11.6620 11.6620 11.6656 k = 0.0444 0.0257 0.0181 ( 6732 PWs) bands (ev): -38.9972 -38.9972 -3.6516 -3.6516 -2.2610 -2.2586 -2.2586 -2.2585 -1.6027 -1.6027 -1.5591 -1.5591 -1.5585 -1.5556 5.7806 5.7806 6.2374 6.2374 6.3013 6.3021 6.8227 6.8227 11.5940 11.5940 11.6581 11.6602 11.6602 11.6654 k = 0.0556 0.0321 0.0227 ( 6720 PWs) bands (ev): -38.9972 -38.9972 -3.6434 -3.6434 -2.2614 -2.2585 -2.2582 -2.2582 -1.6022 -1.6022 -1.5600 -1.5600 -1.5586 -1.5549 5.6464 5.6464 6.2381 6.2381 6.3017 6.3026 6.9424 6.9424 11.5830 11.5830 11.6552 11.6571 11.6571 11.6642 k = 0.0667 0.0385 0.0272 ( 6720 PWs) bands (ev): -38.9972 -38.9972 -3.6333 -3.6333 -2.2620 -2.2584 -2.2577 -2.2577 -1.6015 -1.6015 -1.5611 -1.5611 -1.5587 -1.5543 5.5111 5.5111 6.2392 6.2392 6.3021 6.3032 7.0597 7.0597 11.5692 11.5692 11.6506 11.6523 11.6523 11.6615 k = 0.0778 0.0449 0.0318 ( 6723 PWs) bands (ev): -38.9972 -38.9972 -3.6216 -3.6216 -2.2626 -2.2585 -2.2572 -2.2572 -1.6008 -1.6008 -1.5623 -1.5623 -1.5586 -1.5536 5.3751 5.3751 6.2406 6.2406 6.3027 6.3040 7.1745 7.1745 11.5523 11.5523 11.6439 11.6453 11.6453 11.6564 k = 0.0889 0.0513 0.0363 ( 6723 PWs) bands (ev): -38.9972 -38.9972 -3.6080 -3.6080 -2.2632 -2.2586 -2.2565 -2.2565 -1.6000 -1.6000 -1.5637 -1.5637 -1.5585 -1.5528 5.2386 5.2386 6.2424 6.2424 6.3035 6.3050 7.2864 7.2864 11.5319 11.5319 11.6343 11.6357 11.6357 11.6483 k = 0.1000 0.0577 0.0408 ( 6711 PWs) bands (ev): -38.9971 -38.9971 -3.5927 -3.5927 -2.2638 -2.2587 -2.2558 -2.2558 -1.5991 -1.5991 -1.5652 -1.5652 -1.5583 -1.5520 5.1019 5.1019 6.2445 6.2445 6.3044 6.3061 7.3955 7.3955 11.5077 11.5077 11.6210 11.6229 11.6229 11.6364 k = 0.1111 0.0642 0.0454 ( 6714 PWs) bands (ev): -38.9971 -38.9971 -3.5757 -3.5757 -2.2645 -2.2589 -2.2550 -2.2550 -1.5983 -1.5983 -1.5667 -1.5667 -1.5581 -1.5511 4.9651 4.9651 6.2469 6.2469 6.3055 6.3073 7.5014 7.5014 11.4792 11.4792 11.6032 11.6069 11.6069 11.6199 k = 0.1222 0.0706 0.0499 ( 6702 PWs) bands (ev): -38.9971 -38.9971 -3.5571 -3.5571 -2.2652 -2.2592 -2.2541 -2.2541 -1.5974 -1.5974 -1.5683 -1.5683 -1.5577 -1.5502 4.8285 4.8285 6.2496 6.2496 6.3069 6.3088 7.6041 7.6041 11.4462 11.4462 11.5803 11.5873 11.5873 11.5979 k = 0.1333 0.0770 0.0544 ( 6699 PWs) bands (ev): -38.9971 -38.9971 -3.5368 -3.5368 -2.2660 -2.2596 -2.2532 -2.2532 -1.5967 -1.5967 -1.5698 -1.5698 -1.5573 -1.5493 4.6922 4.6922 6.2526 6.2526 6.3085 6.3106 7.7036 7.7036 11.4083 11.4083 11.5517 11.5643 11.5643 11.5700 k = 0.1444 0.0834 0.0590 ( 6687 PWs) bands (ev): -38.9971 -38.9971 -3.5149 -3.5149 -2.2668 -2.2600 -2.2523 -2.2523 -1.5961 -1.5961 -1.5713 -1.5713 -1.5568 -1.5483 4.5565 4.5565 6.2560 6.2560 6.3103 6.3126 7.7996 7.7996 11.3652 11.3652 11.5169 11.5356 11.5382 11.5382 k = 0.1556 0.0898 0.0635 ( 6687 PWs) bands (ev): -38.9971 -38.9971 -3.4914 -3.4914 -2.2676 -2.2605 -2.2513 -2.2513 -1.5958 -1.5958 -1.5724 -1.5724 -1.5561 -1.5473 4.4216 4.4216 6.2598 6.2598 6.3124 6.3148 7.8921 7.8921 11.3169 11.3169 11.4760 11.4948 11.5093 11.5093 k = 0.1667 0.0962 0.0680 ( 6687 PWs) bands (ev): -38.9971 -38.9971 -3.4665 -3.4665 -2.2685 -2.2611 -2.2503 -2.2503 -1.5959 -1.5959 -1.5733 -1.5733 -1.5554 -1.5462 4.2875 4.2875 6.2639 6.2639 6.3149 6.3174 7.9810 7.9810 11.2635 11.2635 11.4290 11.4476 11.4782 11.4782 k = 0.1778 0.1026 0.0726 ( 6693 PWs) bands (ev): -38.9971 -38.9971 -3.4401 -3.4401 -2.2694 -2.2617 -2.2493 -2.2493 -1.5964 -1.5964 -1.5736 -1.5736 -1.5547 -1.5450 4.1546 4.1546 6.2685 6.2685 6.3176 6.3202 8.0663 8.0663 11.2053 11.2053 11.3763 11.3944 11.4453 11.4453 k = 0.1889 0.1091 0.0771 ( 6687 PWs) bands (ev): -38.9971 -38.9971 -3.4124 -3.4124 -2.2704 -2.2624 -2.2482 -2.2482 -1.5975 -1.5975 -1.5735 -1.5735 -1.5538 -1.5439 4.0229 4.0229 6.2733 6.2733 6.3207 6.3234 8.1479 8.1479 11.1427 11.1427 11.3184 11.3359 11.4112 11.4112 k = 0.2000 0.1155 0.0816 ( 6693 PWs) bands (ev): -38.9970 -38.9970 -3.3833 -3.3833 -2.2713 -2.2632 -2.2471 -2.2471 -1.5991 -1.5991 -1.5729 -1.5729 -1.5528 -1.5427 3.8927 3.8927 6.2786 6.2786 6.3240 6.3269 8.2259 8.2259 11.0765 11.0765 11.2561 11.2728 11.3764 11.3764 k = 0.2111 0.1219 0.0862 ( 6702 PWs) bands (ev): -38.9970 -38.9970 -3.3530 -3.3530 -2.2723 -2.2640 -2.2461 -2.2461 -1.6011 -1.6011 -1.5719 -1.5719 -1.5518 -1.5415 3.7642 3.7642 6.2843 6.2843 6.3278 6.3307 8.3001 8.3001 11.0074 11.0074 11.1902 11.2059 11.3411 11.3411 k = 0.2222 0.1283 0.0907 ( 6705 PWs) bands (ev): -38.9970 -38.9970 -3.3216 -3.3216 -2.2733 -2.2649 -2.2450 -2.2450 -1.6033 -1.6033 -1.5707 -1.5707 -1.5506 -1.5402 3.6375 3.6375 6.2903 6.2903 6.3319 6.3349 8.3705 8.3705 10.9359 10.9359 11.1214 11.1361 11.3058 11.3058 k = 0.2333 0.1347 0.0953 ( 6696 PWs) bands (ev): -38.9970 -38.9970 -3.2891 -3.2891 -2.2743 -2.2659 -2.2440 -2.2440 -1.6058 -1.6058 -1.5692 -1.5692 -1.5494 -1.5389 3.5128 3.5128 6.2967 6.2967 6.3363 6.3394 8.4372 8.4372 10.8629 10.8629 11.0505 11.0643 11.2708 11.2708 k = 0.2444 0.1411 0.0998 ( 6696 PWs) bands (ev): -38.9970 -38.9970 -3.2557 -3.2557 -2.2754 -2.2669 -2.2430 -2.2430 -1.6085 -1.6085 -1.5676 -1.5676 -1.5482 -1.5376 3.3904 3.3904 6.3034 6.3034 6.3411 6.3442 8.5002 8.5002 10.7890 10.7890 10.9784 10.9911 11.2364 11.2364 k = 0.2556 0.1475 0.1043 ( 6702 PWs) bands (ev): -38.9970 -38.9970 -3.2215 -3.2215 -2.2764 -2.2680 -2.2420 -2.2420 -1.6113 -1.6113 -1.5659 -1.5659 -1.5468 -1.5363 3.2704 3.2704 6.3105 6.3105 6.3462 6.3493 8.5594 8.5594 10.7148 10.7148 10.9055 10.9173 11.2030 11.2030 k = 0.2667 0.1540 0.1089 ( 6702 PWs) bands (ev): -38.9970 -38.9970 -3.1865 -3.1865 -2.2775 -2.2691 -2.2410 -2.2410 -1.6141 -1.6141 -1.5641 -1.5641 -1.5455 -1.5350 3.1531 3.1531 6.3179 6.3179 6.3516 6.3547 8.6149 8.6149 10.6409 10.6409 10.8326 10.8435 11.1706 11.1706 k = 0.2778 0.1604 0.1134 ( 6703 PWs) bands (ev): -38.9970 -38.9970 -3.1510 -3.1510 -2.2785 -2.2703 -2.2401 -2.2401 -1.6170 -1.6170 -1.5623 -1.5623 -1.5440 -1.5337 3.0386 3.0386 6.3255 6.3255 6.3572 6.3604 8.6668 8.6668 10.5678 10.5678 10.7603 10.7702 11.1396 11.1396 k = 0.2889 0.1668 0.1179 ( 6703 PWs) bands (ev): -38.9970 -38.9970 -3.1151 -3.1151 -2.2795 -2.2714 -2.2392 -2.2392 -1.6198 -1.6198 -1.5605 -1.5605 -1.5425 -1.5324 2.9272 2.9272 6.3334 6.3334 6.3632 6.3664 8.7150 8.7150 10.4959 10.4959 10.6889 10.6980 11.1102 11.1102 k = 0.3000 0.1732 0.1225 ( 6709 PWs) bands (ev): -38.9969 -38.9969 -3.0789 -3.0789 -2.2806 -2.2727 -2.2384 -2.2384 -1.6227 -1.6227 -1.5588 -1.5588 -1.5410 -1.5311 2.8190 2.8190 6.3415 6.3415 6.3694 6.3725 8.7596 8.7596 10.4256 10.4256 10.6189 10.6272 11.0823 11.0823 k = 0.3111 0.1796 0.1270 ( 6718 PWs) bands (ev): -38.9969 -38.9969 -3.0426 -3.0426 -2.2816 -2.2739 -2.2377 -2.2377 -1.6255 -1.6255 -1.5570 -1.5570 -1.5395 -1.5298 2.7145 2.7145 6.3498 6.3498 6.3757 6.3788 8.8007 8.8007 10.3573 10.3573 10.5508 10.5583 11.0563 11.0563 k = 0.3222 0.1860 0.1315 ( 6736 PWs) bands (ev): -38.9969 -38.9969 -3.0064 -3.0064 -2.2825 -2.2751 -2.2370 -2.2370 -1.6282 -1.6282 -1.5554 -1.5554 -1.5379 -1.5286 2.6137 2.6137 6.3581 6.3581 6.3822 6.3853 8.8383 8.8383 10.2914 10.2914 10.4849 10.4917 11.0321 11.0321 k = 0.3333 0.1925 0.1361 ( 6724 PWs) bands (ev): -38.9969 -38.9969 -2.9704 -2.9704 -2.2835 -2.2763 -2.2364 -2.2364 -1.6309 -1.6309 -1.5538 -1.5538 -1.5364 -1.5274 2.5170 2.5170 6.3665 6.3665 6.3888 6.3918 8.8726 8.8726 10.2281 10.2281 10.4215 10.4276 11.0099 11.0099 k = 0.3444 0.1989 0.1406 ( 6724 PWs) bands (ev): -38.9969 -38.9969 -2.9350 -2.9350 -2.2844 -2.2776 -2.2358 -2.2358 -1.6335 -1.6335 -1.5523 -1.5523 -1.5349 -1.5263 2.4246 2.4246 6.3749 6.3749 6.3954 6.3983 8.9037 8.9037 10.1677 10.1677 10.3609 10.3664 10.9896 10.9896 k = 0.3556 0.2053 0.1452 ( 6715 PWs) bands (ev): -38.9969 -38.9969 -2.9004 -2.9004 -2.2852 -2.2788 -2.2353 -2.2353 -1.6360 -1.6360 -1.5509 -1.5509 -1.5333 -1.5252 2.3367 2.3367 6.3831 6.3831 6.4020 6.4048 8.9316 8.9316 10.1106 10.1106 10.3033 10.3082 10.9712 10.9712 k = 0.3667 0.2117 0.1497 ( 6709 PWs) bands (ev): -38.9969 -38.9969 -2.8667 -2.8667 -2.2860 -2.2800 -2.2349 -2.2349 -1.6384 -1.6384 -1.5496 -1.5496 -1.5319 -1.5242 2.2538 2.2538 6.3912 6.3912 6.4085 6.4112 8.9565 8.9565 10.0568 10.0568 10.2490 10.2534 10.9547 10.9547 k = 0.3778 0.2181 0.1542 ( 6706 PWs) bands (ev): -38.9969 -38.9969 -2.8343 -2.8343 -2.2868 -2.2811 -2.2346 -2.2346 -1.6406 -1.6406 -1.5484 -1.5484 -1.5304 -1.5233 2.1760 2.1760 6.3991 6.3991 6.4149 6.4174 8.9785 8.9785 10.0066 10.0066 10.1982 10.2022 10.9400 10.9400 k = 0.3889 0.2245 0.1588 ( 6706 PWs) bands (ev): -38.9969 -38.9969 -2.8034 -2.8034 -2.2874 -2.2822 -2.2344 -2.2344 -1.6427 -1.6427 -1.5473 -1.5473 -1.5290 -1.5224 2.1037 2.1037 6.4066 6.4066 6.4210 6.4233 8.9978 8.9978 9.9603 9.9603 10.1512 10.1546 10.9271 10.9271 k = 0.4000 0.2309 0.1633 ( 6712 PWs) bands (ev): -38.9969 -38.9969 -2.7742 -2.7742 -2.2880 -2.2833 -2.2342 -2.2342 -1.6446 -1.6446 -1.5463 -1.5463 -1.5277 -1.5217 2.0371 2.0371 6.4138 6.4138 6.4268 6.4290 9.0145 9.0145 9.9179 9.9179 10.1081 10.1111 10.9159 10.9159 k = 0.4111 0.2374 0.1678 ( 6715 PWs) bands (ev): -38.9969 -38.9969 -2.7472 -2.7472 -2.2885 -2.2843 -2.2341 -2.2341 -1.6464 -1.6464 -1.5455 -1.5455 -1.5264 -1.5210 1.9765 1.9765 6.4204 6.4204 6.4323 6.4342 9.0288 9.0288 9.8797 9.8797 10.0690 10.0716 10.9062 10.9062 k = 0.4222 0.2438 0.1724 ( 6709 PWs) bands (ev): -38.9968 -38.9968 -2.7224 -2.7224 -2.2890 -2.2852 -2.2341 -2.2341 -1.6480 -1.6480 -1.5448 -1.5448 -1.5253 -1.5205 1.9223 1.9223 6.4265 6.4265 6.4373 6.4391 9.0409 9.0409 9.8457 9.8457 10.0342 10.0364 10.8981 10.8981 k = 0.4333 0.2502 0.1769 ( 6709 PWs) bands (ev): -38.9968 -38.9968 -2.7003 -2.7003 -2.2893 -2.2861 -2.2341 -2.2341 -1.6495 -1.6495 -1.5442 -1.5442 -1.5242 -1.5200 1.8747 1.8747 6.4319 6.4319 6.4419 6.4434 9.0509 9.0509 9.8161 9.8161 10.0037 10.0056 10.8912 10.8912 k = 0.4444 0.2566 0.1814 ( 6721 PWs) bands (ev): -38.9968 -38.9968 -2.6810 -2.6810 -2.2896 -2.2868 -2.2341 -2.2341 -1.6507 -1.6507 -1.5437 -1.5437 -1.5232 -1.5197 1.8339 1.8339 6.4367 6.4367 6.4458 6.4471 9.0591 9.0591 9.7909 9.7909 9.9777 9.9793 10.8857 10.8857 k = 0.4556 0.2630 0.1860 ( 6718 PWs) bands (ev): -38.9968 -38.9968 -2.6649 -2.6649 -2.2897 -2.2875 -2.2342 -2.2342 -1.6517 -1.6517 -1.5433 -1.5433 -1.5223 -1.5195 1.8002 1.8002 6.4407 6.4407 6.4492 6.4502 9.0655 9.0655 9.7703 9.7703 9.9564 9.9576 10.8812 10.8812 k = 0.4667 0.2694 0.1905 ( 6730 PWs) bands (ev): -38.9968 -38.9968 -2.6521 -2.6521 -2.2898 -2.2881 -2.2343 -2.2343 -1.6525 -1.6525 -1.5430 -1.5430 -1.5215 -1.5194 1.7738 1.7738 6.4438 6.4438 6.4518 6.4526 9.0703 9.0703 9.7542 9.7542 9.9397 9.9406 10.8779 10.8779 k = 0.4778 0.2758 0.1951 ( 6724 PWs) bands (ev): -38.9968 -38.9968 -2.6429 -2.6429 -2.2898 -2.2887 -2.2344 -2.2344 -1.6531 -1.6531 -1.5428 -1.5428 -1.5209 -1.5195 1.7548 1.7548 6.4461 6.4461 6.4538 6.4544 9.0736 9.0736 9.7427 9.7427 9.9278 9.9284 10.8756 10.8756 k = 0.4889 0.2823 0.1996 ( 6742 PWs) bands (ev): -38.9968 -38.9968 -2.6372 -2.6372 -2.2896 -2.2891 -2.2344 -2.2344 -1.6535 -1.6535 -1.5427 -1.5427 -1.5203 -1.5196 1.7433 1.7433 6.4475 6.4475 6.4551 6.4553 9.0756 9.0756 9.7358 9.7358 9.9207 9.9209 10.8742 10.8742 k = 0.5000 0.2887 0.2041 ( 6754 PWs) bands (ev): -38.9969 -38.9969 -2.6354 -2.6354 -2.2894 -2.2894 -2.2344 -2.2344 -1.6536 -1.6536 -1.5426 -1.5426 -1.5199 -1.5199 1.7395 1.7395 6.4479 6.4479 6.4556 6.4556 9.0763 9.0763 9.7334 9.7334 9.9184 9.9184 10.8737 10.8737 k = 0.5000 0.2887 0.2041 ( 6754 PWs) bands (ev): -38.9969 -38.9969 -2.6354 -2.6354 -2.2894 -2.2894 -2.2344 -2.2344 -1.6536 -1.6536 -1.5426 -1.5426 -1.5199 -1.5199 1.7395 1.7395 6.4479 6.4479 6.4556 6.4556 9.0763 9.0763 9.7334 9.7334 9.9184 9.9184 10.8737 10.8737 k = 0.5039 0.2774 0.2105 ( 6736 PWs) bands (ev): -38.9968 -38.9968 -2.6380 -2.6367 -2.2884 -2.2883 -2.2347 -2.2324 -1.6532 -1.6527 -1.5427 -1.5423 -1.5194 -1.5194 1.7405 1.7406 6.4400 6.4415 6.4502 6.4503 9.0772 9.0887 9.7250 9.7339 9.9128 9.9132 10.8914 10.8935 k = 0.5078 0.2661 0.2169 ( 6722 PWs) bands (ev): -38.9968 -38.9968 -2.6446 -2.6420 -2.2855 -2.2854 -2.2331 -2.2285 -1.6517 -1.6507 -1.5426 -1.5418 -1.5180 -1.5180 1.7437 1.7440 6.4136 6.4159 6.4389 6.4392 9.0902 9.1139 9.7034 9.7236 9.9034 9.9056 10.9432 10.9475 k = 0.5117 0.2548 0.2233 ( 6718 PWs) bands (ev): -38.9968 -38.9968 -2.6546 -2.6509 -2.2816 -2.2812 -2.2293 -2.2225 -1.6490 -1.6476 -1.5423 -1.5412 -1.5156 -1.5154 1.7492 1.7495 6.3693 6.3723 6.4221 6.4229 9.1119 9.1493 9.6629 9.6964 9.9055 9.9100 11.0219 11.0283 k = 0.5156 0.2436 0.2296 ( 6718 PWs) bands (ev): -38.9968 -38.9968 -2.6675 -2.6629 -2.2774 -2.2767 -2.2231 -2.2140 -1.6454 -1.6435 -1.5418 -1.5404 -1.5119 -1.5115 1.7568 1.7572 6.3095 6.3129 6.3996 6.4007 9.1359 9.1892 9.6094 9.6572 9.9264 9.9317 11.1198 11.1283 k = 0.5195 0.2323 0.2360 ( 6706 PWs) bands (ev): -38.9968 -38.9968 -2.6827 -2.6772 -2.2735 -2.2726 -2.2143 -2.2033 -1.6409 -1.6387 -1.5412 -1.5397 -1.5068 -1.5061 1.7666 1.7672 6.2362 6.2399 6.3715 6.3729 9.1513 9.2203 9.5618 9.6229 9.9634 9.9686 11.2309 11.2414 k = 0.5234 0.2210 0.2424 ( 6712 PWs) bands (ev): -38.9968 -38.9968 -2.6997 -2.6934 -2.2700 -2.2694 -2.2032 -2.1906 -1.6359 -1.6332 -1.5406 -1.5388 -1.5000 -1.4989 1.7786 1.7793 6.1513 6.1551 6.3383 6.3401 9.1441 9.2188 9.5484 9.6129 10.0130 10.0176 11.3509 11.3633 k = 0.5273 0.2097 0.2488 ( 6716 PWs) bands (ev): -38.9968 -38.9968 -2.7179 -2.7110 -2.2671 -2.2668 -2.1904 -2.1765 -1.6304 -1.6275 -1.5399 -1.5380 -1.4913 -1.4896 1.7929 1.7937 6.0568 6.0605 6.3007 6.3027 9.1063 9.1719 9.5842 9.6375 10.0726 10.0767 11.4768 11.4909 k = 0.5312 0.1985 0.2552 ( 6714 PWs) bands (ev): -38.9968 -38.9968 -2.7370 -2.7296 -2.2648 -2.2647 -2.1764 -2.1614 -1.6248 -1.6217 -1.5392 -1.5371 -1.4805 -1.4781 1.8094 1.8103 5.9544 5.9579 6.2590 6.2614 9.0432 9.0954 9.6544 9.6924 10.1410 10.1445 11.6062 11.6219 k = 0.5352 0.1872 0.2615 ( 6714 PWs) bands (ev): -38.9968 -38.9968 -2.7566 -2.7488 -2.2632 -2.2625 -2.1620 -2.1459 -1.6193 -1.6162 -1.5385 -1.5362 -1.4674 -1.4642 1.8281 1.8291 5.8456 5.8488 6.2140 6.2165 8.9644 9.0056 9.7427 9.7681 10.2170 10.2199 11.7375 11.7545 k = 0.5391 0.1759 0.2679 ( 6722 PWs) bands (ev): -38.9968 -38.9968 -2.7766 -2.7683 -2.2617 -2.2605 -2.1474 -2.1304 -1.6141 -1.6109 -1.5377 -1.5352 -1.4519 -1.4477 1.8492 1.8502 5.7318 5.7346 6.1661 6.1689 8.8772 8.9101 9.8413 9.8571 10.2998 10.3022 11.8692 11.8874 k = 0.5430 0.1646 0.2743 ( 6716 PWs) bands (ev): -38.9968 -38.9968 -2.7966 -2.7879 -2.2604 -2.2587 -2.1330 -2.1150 -1.6092 -1.6062 -1.5369 -1.5341 -1.4339 -1.4288 1.8725 1.8736 5.6142 5.6165 6.1159 6.1188 8.7856 8.8124 9.9463 9.9548 10.3886 10.3905 12.0000 12.0192 k = 0.5469 0.1534 0.2807 ( 6717 PWs) bands (ev): -38.9968 -38.9968 -2.8165 -2.8075 -2.2592 -2.2571 -2.1190 -2.1000 -1.6048 -1.6019 -1.5360 -1.5329 -1.4136 -1.4075 1.8981 1.8993 5.4937 5.4956 6.0638 6.0669 8.6921 8.7142 10.0557 10.0585 10.4828 10.4841 12.1287 12.1487 k = 0.5508 0.1421 0.2870 ( 6718 PWs) bands (ev): -38.9968 -38.9968 -2.8363 -2.8270 -2.2580 -2.2554 -2.1055 -2.0856 -1.6008 -1.5982 -1.5350 -1.5315 -1.3911 -1.3840 1.9260 1.9272 5.3713 5.3728 6.0104 6.0136 8.5980 8.6164 10.1662 10.1679 10.5816 10.5825 12.2544 12.2749 k = 0.5547 0.1308 0.2934 ( 6721 PWs) bands (ev): -38.9968 -38.9968 -2.8557 -2.8461 -2.2568 -2.2539 -2.0926 -2.0718 -1.5972 -1.5949 -1.5339 -1.5301 -1.3666 -1.3585 1.9562 1.9575 5.2477 5.2487 5.9559 5.9592 8.5041 8.5195 10.2766 10.2821 10.6845 10.6850 12.3759 12.3968 k = 0.5586 0.1195 0.2998 ( 6723 PWs) bands (ev): -38.9968 -38.9968 -2.8747 -2.8649 -2.2557 -2.2524 -2.0803 -2.0587 -1.5939 -1.5921 -1.5327 -1.5285 -1.3404 -1.3313 1.9887 1.9901 5.1236 5.1243 5.9009 5.9043 8.4109 8.4238 10.3888 10.3974 10.7909 10.7910 12.4925 12.5134 k = 0.5625 0.1083 0.3062 ( 6723 PWs) bands (ev): -38.9968 -38.9968 -2.8932 -2.8832 -2.2545 -2.2510 -2.0687 -2.0463 -1.5910 -1.5896 -1.5314 -1.5267 -1.3126 -1.3025 2.0235 2.0249 4.9997 5.0000 5.8456 5.8491 8.3187 8.3295 10.5019 10.5130 10.8999 10.9002 12.6032 12.6241 k = 0.5664 0.0970 0.3126 ( 6731 PWs) bands (ev): -38.9968 -38.9968 -2.9112 -2.9011 -2.2534 -2.2496 -2.0578 -2.0346 -1.5884 -1.5874 -1.5300 -1.5249 -1.2836 -1.2726 2.0607 2.0621 4.8766 4.8766 5.7904 5.7940 8.2277 8.2368 10.6151 10.6283 11.0113 11.0120 12.7075 12.7280 k = 0.5703 0.0857 0.3189 ( 6722 PWs) bands (ev): -38.9968 -38.9968 -2.9287 -2.9183 -2.2522 -2.2482 -2.0475 -2.0237 -1.5861 -1.5855 -1.5284 -1.5229 -1.2535 -1.2417 2.1001 2.1016 4.7545 4.7548 5.7355 5.7391 8.1381 8.1456 10.7276 10.7426 11.1246 11.1255 12.8047 12.8248 k = 0.5742 0.0744 0.3253 ( 6720 PWs) bands (ev): -38.9968 -38.9968 -2.9455 -2.9350 -2.2511 -2.2469 -2.0379 -2.0135 -1.5839 -1.5838 -1.5268 -1.5208 -1.2227 -1.2101 2.1418 2.1433 4.6342 4.6348 5.6812 5.6848 8.0499 8.0562 10.8389 10.8552 11.2391 11.2403 12.8945 12.9139 k = 0.5781 0.0631 0.3317 ( 6725 PWs) bands (ev): -38.9968 -38.9968 -2.9617 -2.9511 -2.2500 -2.2456 -2.0289 -2.0039 -1.5823 -1.5820 -1.5250 -1.5186 -1.1915 -1.1782 2.1857 2.1872 4.5163 4.5171 5.6277 5.6314 7.9633 7.9685 10.9480 10.9655 11.3544 11.3558 12.9766 12.9953 k = 0.5820 0.0519 0.3381 ( 6721 PWs) bands (ev): -38.9968 -38.9968 -2.9772 -2.9665 -2.2489 -2.2444 -2.0205 -1.9951 -1.5810 -1.5803 -1.5232 -1.5164 -1.1601 -1.1462 2.2317 2.2333 4.4013 4.4022 5.5752 5.5789 7.8783 7.8825 11.0543 11.0725 11.4698 11.4713 13.0511 13.0688 k = 0.5859 0.0406 0.3445 ( 6717 PWs) bands (ev): -38.9968 -38.9967 -2.9920 -2.9813 -2.2478 -2.2432 -2.0127 -1.9868 -1.5798 -1.5787 -1.5212 -1.5141 -1.1288 -1.1143 2.2798 2.2814 4.2896 4.2907 5.5239 5.5275 7.7948 7.7982 11.1567 11.1754 11.5847 11.5864 13.1181 13.1347 k = 0.5898 0.0293 0.3508 ( 6723 PWs) bands (ev): -38.9968 -38.9967 -3.0062 -2.9954 -2.2467 -2.2421 -2.0054 -1.9792 -1.5787 -1.5772 -1.5192 -1.5117 -1.0979 -1.0829 2.3297 2.3314 4.1819 4.1830 5.4739 5.4776 7.7130 7.7156 11.2543 11.2732 11.6986 11.7002 13.1778 13.1931 k = 0.5938 0.0180 0.3572 ( 6723 PWs) bands (ev): -38.9968 -38.9967 -3.0196 -3.0089 -2.2457 -2.2411 -1.9987 -1.9723 -1.5777 -1.5758 -1.5171 -1.5093 -1.0677 -1.0522 2.3814 2.3832 4.0787 4.0798 5.4254 5.4291 7.6328 7.6348 11.3461 11.3648 11.8106 11.8122 13.2304 13.2443 k = 0.5977 0.0068 0.3636 ( 6727 PWs) bands (ev): -38.9968 -38.9967 -3.0324 -3.0216 -2.2447 -2.2401 -1.9925 -1.9659 -1.5768 -1.5746 -1.5150 -1.5070 -1.0384 -1.0225 2.4345 2.4364 3.9806 3.9818 5.3786 5.3822 7.5542 7.5558 11.4309 11.4491 11.9202 11.9216 13.2763 13.2885 k = 0.6016-0.0045 0.3700 ( 6727 PWs) bands (ev): -38.9968 -38.9967 -3.0444 -3.0337 -2.2438 -2.2392 -1.9868 -1.9601 -1.5759 -1.5734 -1.5128 -1.5046 -1.0103 -0.9941 2.4888 2.4908 3.8884 3.8895 5.3335 5.3371 7.4774 7.4784 11.5075 11.5250 12.0266 12.0278 13.3153 13.3255 k = 0.6055-0.0158 0.3764 ( 6730 PWs) bands (ev): -38.9968 -38.9967 -3.0558 -3.0451 -2.2429 -2.2383 -1.9815 -1.9548 -1.5750 -1.5723 -1.5107 -1.5023 -0.9838 -0.9674 2.5436 2.5458 3.8029 3.8039 5.2903 5.2938 7.4022 7.4029 11.5750 11.5915 12.1292 12.1301 13.3471 13.3551 k = 0.6094-0.0271 0.3827 ( 6732 PWs) bands (ev): -38.9967 -38.9967 -3.0665 -3.0559 -2.2420 -2.2375 -1.9768 -1.9502 -1.5743 -1.5713 -1.5086 -1.5000 -0.9591 -0.9426 2.5983 2.6007 3.7252 3.7260 5.2490 5.2524 7.3288 7.3291 11.6325 11.6478 12.2271 12.2277 13.3710 13.3765 k = 0.6133-0.0383 0.3891 ( 6736 PWs) bands (ev): -38.9967 -38.9967 -3.0764 -3.0660 -2.2412 -2.2368 -1.9726 -1.9461 -1.5735 -1.5703 -1.5065 -1.4979 -0.9365 -0.9199 2.6519 2.6545 3.6566 3.6571 5.2098 5.2131 7.2571 7.2571 11.6794 11.6932 12.3199 12.3201 13.3864 13.3890 k = 0.6172-0.0496 0.3955 ( 6735 PWs) bands (ev): -38.9967 -38.9967 -3.0858 -3.0755 -2.2405 -2.2361 -1.9688 -1.9425 -1.5727 -1.5694 -1.5044 -1.4958 -0.9163 -0.8997 2.7031 2.7061 3.5987 3.5988 5.1727 5.1759 7.1870 7.1872 11.7155 11.7278 12.4066 12.4070 13.3928 13.3929 k = 0.6211-0.0609 0.4019 ( 6733 PWs) bands (ev): -38.9967 -38.9967 -3.0944 -3.0843 -2.2398 -2.2355 -1.9655 -1.9396 -1.5720 -1.5685 -1.5024 -1.4938 -0.8988 -0.8822 2.7501 2.7535 3.5532 3.5535 5.1378 5.1410 7.1188 7.1192 11.7410 11.7518 12.4870 12.4878 13.3889 13.3915 k = 0.6250-0.0722 0.4082 ( 6749 PWs) bands (ev): -38.9968 -38.9967 -3.1025 -3.0925 -2.2391 -2.2350 -1.9627 -1.9371 -1.5713 -1.5677 -1.5006 -1.4920 -0.8841 -0.8678 2.7908 2.7946 3.5227 3.5235 5.1051 5.1082 7.0525 7.0531 11.7565 11.7659 12.5607 12.5620 13.3788 13.3835 k = 0.6250-0.0722 0.4082 ( 6749 PWs) bands (ev): -38.9968 -38.9967 -3.1025 -3.0925 -2.2391 -2.2350 -1.9627 -1.9371 -1.5713 -1.5677 -1.5006 -1.4920 -0.8841 -0.8678 2.7908 2.7946 3.5227 3.5235 5.1051 5.1082 7.0525 7.0531 11.7565 11.7659 12.5607 12.5620 13.3788 13.3835 k = 0.6184-0.0684 0.4190 ( 6733 PWs) bands (ev): -38.9967 -38.9967 -3.1024 -3.0925 -2.2391 -2.2350 -1.9627 -1.9371 -1.5713 -1.5677 -1.5007 -1.4921 -0.8838 -0.8674 2.7920 2.7958 3.5233 3.5242 5.0951 5.0981 7.0642 7.0648 11.7491 11.7588 12.5451 12.5487 13.4005 13.4049 k = 0.6118-0.0646 0.4297 ( 6734 PWs) bands (ev): -38.9967 -38.9967 -3.1023 -3.0922 -2.2392 -2.2351 -1.9628 -1.9371 -1.5710 -1.5675 -1.5009 -1.4925 -0.8829 -0.8664 2.7954 2.7992 3.5253 3.5265 5.0656 5.0686 7.0985 7.0991 11.7264 11.7369 12.5064 12.5128 13.4597 13.4634 k = 0.6053-0.0608 0.4405 ( 6730 PWs) bands (ev): -38.9967 -38.9967 -3.1021 -3.0918 -2.2392 -2.2351 -1.9630 -1.9370 -1.5707 -1.5672 -1.5014 -1.4932 -0.8814 -0.8647 2.8012 2.8050 3.5286 3.5302 5.0190 5.0218 7.1532 7.1538 11.6872 11.6986 12.4579 12.4667 13.5424 13.5480 k = 0.5987-0.0570 0.4512 ( 6735 PWs) bands (ev): -38.9967 -38.9967 -3.1018 -3.0912 -2.2392 -2.2352 -1.9632 -1.9370 -1.5702 -1.5669 -1.5021 -1.4942 -0.8794 -0.8625 2.8092 2.8130 3.5332 3.5353 4.9580 4.9607 7.2253 7.2261 11.6303 11.6424 12.4115 12.4220 13.6317 13.6485 k = 0.5921-0.0532 0.4620 ( 6736 PWs) bands (ev): -38.9967 -38.9967 -3.1014 -3.0905 -2.2393 -2.2354 -1.9635 -1.9369 -1.5695 -1.5664 -1.5029 -1.4954 -0.8768 -0.8596 2.8194 2.8231 3.5390 3.5418 4.8856 4.8885 7.3116 7.3125 11.5559 11.5682 12.3744 12.3859 13.7044 13.7522 k = 0.5855-0.0494 0.4727 ( 6734 PWs) bands (ev): -38.9967 -38.9967 -3.1009 -3.0897 -2.2394 -2.2355 -1.9638 -1.9368 -1.5688 -1.5658 -1.5038 -1.4967 -0.8738 -0.8562 2.8318 2.8355 3.5461 3.5496 4.8049 4.8081 7.4090 7.4100 11.4661 11.4780 12.3493 12.3611 13.7309 13.7967 k = 0.5789-0.0456 0.4835 ( 6726 PWs) bands (ev): -38.9967 -38.9967 -3.1004 -3.0888 -2.2394 -2.2357 -1.9642 -1.9367 -1.5679 -1.5652 -1.5048 -1.4983 -0.8704 -0.8524 2.8463 2.8499 3.5544 3.5588 4.7184 4.7223 7.5147 7.5158 11.3641 11.3752 12.3358 12.3474 13.7161 13.7628 k = 0.5724-0.0418 0.4942 ( 6726 PWs) bands (ev): -38.9967 -38.9967 -3.0998 -3.0878 -2.2395 -2.2359 -1.9645 -1.9365 -1.5670 -1.5645 -1.5060 -1.5000 -0.8667 -0.8483 2.8628 2.8662 3.5637 3.5692 4.6284 4.6331 7.6261 7.6273 11.2535 11.2638 12.3323 12.3436 13.6823 13.7175 k = 0.5658-0.0380 0.5049 ( 6726 PWs) bands (ev): -38.9967 -38.9967 -3.0991 -3.0868 -2.2395 -2.2361 -1.9649 -1.9364 -1.5661 -1.5638 -1.5071 -1.5017 -0.8627 -0.8439 2.8811 2.8844 3.5738 3.5808 4.5366 4.5426 7.7411 7.7423 11.1380 11.1472 12.3369 12.3477 13.6401 13.6681 k = 0.5592-0.0342 0.5157 ( 6722 PWs) bands (ev): -38.9967 -38.9967 -3.0985 -3.0858 -2.2396 -2.2364 -1.9652 -1.9362 -1.5651 -1.5630 -1.5084 -1.5035 -0.8585 -0.8393 2.9010 2.9042 3.5847 3.5934 4.4449 4.4525 7.8576 7.8587 11.0203 11.0286 12.3479 12.3582 13.5934 13.6166 k = 0.5526-0.0304 0.5264 ( 6719 PWs) bands (ev): -38.9967 -38.9967 -3.0978 -3.0847 -2.2396 -2.2366 -1.9655 -1.9360 -1.5641 -1.5622 -1.5096 -1.5053 -0.8543 -0.8347 2.9224 2.9253 3.5959 3.6069 4.3546 4.3643 7.9734 7.9745 10.9034 10.9108 12.3638 12.3738 13.5445 13.5643 k = 0.5461-0.0266 0.5372 ( 6711 PWs) bands (ev): -38.9967 -38.9967 -3.0971 -3.0837 -2.2396 -2.2369 -1.9657 -1.9358 -1.5632 -1.5614 -1.5107 -1.5071 -0.8501 -0.8301 2.9448 2.9475 3.6071 3.6210 4.2674 4.2796 8.0865 8.0875 10.7896 10.7961 12.3835 12.3931 13.4950 13.5121 k = 0.5395-0.0228 0.5479 ( 6711 PWs) bands (ev): -38.9967 -38.9967 -3.0965 -3.0828 -2.2395 -2.2372 -1.9659 -1.9356 -1.5623 -1.5606 -1.5119 -1.5087 -0.8461 -0.8257 2.9678 2.9702 3.6177 3.6353 4.1846 4.2003 8.1945 8.1953 10.6815 10.6872 12.4059 12.4151 13.4462 13.4613 k = 0.5329-0.0190 0.5587 ( 6717 PWs) bands (ev): -38.9967 -38.9967 -3.0959 -3.0819 -2.2395 -2.2375 -1.9661 -1.9354 -1.5615 -1.5599 -1.5129 -1.5101 -0.8423 -0.8216 2.9908 2.9928 3.6269 3.6493 4.1083 4.1282 8.2947 8.2953 10.5817 10.5867 12.4297 12.4385 13.3997 13.4132 k = 0.5263-0.0152 0.5694 ( 6714 PWs) bands (ev): -38.9967 -38.9967 -3.0954 -3.0811 -2.2394 -2.2377 -1.9662 -1.9352 -1.5609 -1.5593 -1.5138 -1.5113 -0.8389 -0.8180 3.0129 3.0144 3.6337 3.6619 4.0406 4.0659 8.3839 8.3843 10.4934 10.4977 12.4536 12.4618 13.3571 13.3693 k = 0.5197-0.0114 0.5801 ( 6709 PWs) bands (ev): -38.9967 -38.9967 -3.0950 -3.0805 -2.2393 -2.2380 -1.9663 -1.9351 -1.5603 -1.5588 -1.5145 -1.5123 -0.8361 -0.8149 3.0329 3.0340 3.6370 3.6719 3.9844 4.0160 8.4587 8.4589 10.4199 10.4233 12.4759 12.4833 13.3202 13.3315 k = 0.5132-0.0076 0.5909 ( 6709 PWs) bands (ev): -38.9967 -38.9967 -3.0946 -3.0800 -2.2391 -2.2383 -1.9663 -1.9349 -1.5598 -1.5585 -1.5150 -1.5130 -0.8339 -0.8125 3.0493 3.0500 3.6366 3.6778 3.9432 3.9806 8.5153 8.5154 10.3646 10.3672 12.4946 12.5011 13.2913 13.3018 k = 0.5066-0.0038 0.6016 ( 6709 PWs) bands (ev): -38.9967 -38.9967 -3.0944 -3.0797 -2.2390 -2.2385 -1.9663 -1.9348 -1.5595 -1.5584 -1.5154 -1.5134 -0.8325 -0.8110 3.0605 3.0608 3.6337 3.6792 3.9191 3.9605 8.5507 8.5507 10.3305 10.3322 12.5074 12.5128 13.2726 13.2825 k = 0.5000-0.0000 0.6124 ( 6688 PWs) bands (ev): -38.9967 -38.9967 -3.0943 -3.0796 -2.2388 -2.2387 -1.9663 -1.9348 -1.5594 -1.5584 -1.5155 -1.5135 -0.8320 -0.8104 3.0646 3.0646 3.6318 3.6787 3.9117 3.9544 8.5626 8.5626 10.3191 10.3203 12.5121 12.5170 13.2661 13.2757 k = 0.5000-0.0000 0.6124 ( 6688 PWs) bands (ev): -38.9967 -38.9967 -3.0943 -3.0796 -2.2388 -2.2387 -1.9663 -1.9348 -1.5594 -1.5584 -1.5155 -1.5135 -0.8320 -0.8104 3.0646 3.0646 3.6318 3.6787 3.9117 3.9544 8.5626 8.5626 10.3191 10.3203 12.5121 12.5170 13.2661 13.2757 k = 0.5000 0.0078 0.6013 ( 6714 PWs) bands (ev): -38.9967 -38.9967 -3.0939 -3.0792 -2.2391 -2.2384 -1.9665 -1.9350 -1.5596 -1.5583 -1.5155 -1.5136 -0.8336 -0.8121 3.0534 3.0541 3.6421 3.6886 3.9182 3.9608 8.5628 8.5629 10.3158 10.3180 12.5150 12.5213 13.2655 13.2756 k = 0.5000 0.0156 0.5903 ( 6714 PWs) bands (ev): -38.9967 -38.9967 -3.0924 -3.0778 -2.2395 -2.2382 -1.9671 -1.9357 -1.5601 -1.5582 -1.5157 -1.5138 -0.8384 -0.8170 3.0229 3.0243 3.6706 3.7159 3.9381 3.9801 8.5636 8.5636 10.3066 10.3106 12.5240 12.5333 13.2636 13.2751 k = 0.5000 0.0234 0.5793 ( 6710 PWs) bands (ev): -38.9967 -38.9967 -3.0900 -3.0754 -2.2400 -2.2381 -1.9682 -1.9368 -1.5608 -1.5581 -1.5160 -1.5143 -0.8464 -0.8252 2.9783 2.9803 3.7116 3.7548 3.9719 4.0124 8.5649 8.5650 10.2923 10.2979 12.5391 12.5520 13.2602 13.2739 k = 0.5000 0.0312 0.5682 ( 6714 PWs) bands (ev): -38.9967 -38.9967 -3.0867 -3.0721 -2.2406 -2.2381 -1.9696 -1.9383 -1.5616 -1.5582 -1.5164 -1.5148 -0.8574 -0.8364 2.9246 2.9271 3.7599 3.7998 4.0201 4.0576 8.5668 8.5668 10.2731 10.2802 12.5596 12.5764 13.2551 13.2714 k = 0.5000 0.0390 0.5572 ( 6716 PWs) bands (ev): -38.9967 -38.9967 -3.0824 -3.0679 -2.2412 -2.2381 -1.9715 -1.9404 -1.5625 -1.5584 -1.5169 -1.5155 -0.8714 -0.8507 2.8658 2.8686 3.8122 3.8477 4.0816 4.1151 8.5693 8.5694 10.2496 10.2581 12.5841 12.6050 13.2476 13.2671 k = 0.5000 0.0468 0.5462 ( 6722 PWs) bands (ev): -38.9967 -38.9967 -3.0771 -3.0627 -2.2419 -2.2382 -1.9739 -1.9429 -1.5636 -1.5587 -1.5175 -1.5163 -0.8881 -0.8677 2.8044 2.8072 3.8671 3.8980 4.1546 4.1833 8.5724 8.5727 10.2224 10.2320 12.6108 12.6362 13.2369 13.2600 k = 0.5000 0.0546 0.5351 ( 6726 PWs) bands (ev): -38.9967 -38.9967 -3.0709 -3.0567 -2.2427 -2.2384 -1.9766 -1.9458 -1.5649 -1.5591 -1.5182 -1.5173 -0.9074 -0.8874 2.7419 2.7447 3.9247 3.9510 4.2363 4.2605 8.5763 8.5768 10.1921 10.2026 12.6373 12.6677 13.2216 13.2488 k = 0.5000 0.0624 0.5241 ( 6728 PWs) bands (ev): -38.9967 -38.9967 -3.0638 -3.0497 -2.2435 -2.2387 -1.9798 -1.9493 -1.5662 -1.5597 -1.5189 -1.5183 -0.9291 -0.9096 2.6795 2.6822 3.9852 4.0077 4.3246 4.3449 8.5810 8.5818 10.1592 10.1703 12.6606 12.6964 13.2003 13.2319 k = 0.5000 0.0702 0.5131 ( 6728 PWs) bands (ev): -38.9967 -38.9967 -3.0557 -3.0418 -2.2443 -2.2391 -1.9835 -1.9532 -1.5677 -1.5604 -1.5197 -1.5195 -0.9529 -0.9339 2.6178 2.6203 4.0493 4.0685 4.4179 4.4347 8.5867 8.5878 10.1244 10.1359 12.6765 12.7182 13.1716 13.2076 k = 0.5000 0.0780 0.5020 ( 6730 PWs) bands (ev): -38.9968 -38.9967 -3.0468 -3.0330 -2.2452 -2.2395 -1.9877 -1.9577 -1.5693 -1.5613 -1.5207 -1.5205 -0.9786 -0.9602 2.5572 2.5597 4.1172 4.1337 4.5148 4.5288 8.5934 8.5951 10.0880 10.0997 12.6799 12.7275 13.1350 13.1751 k = 0.5000 0.0858 0.4910 ( 6728 PWs) bands (ev): -38.9968 -38.9967 -3.0369 -3.0233 -2.2461 -2.2401 -1.9923 -1.9627 -1.5710 -1.5623 -1.5220 -1.5214 -1.0060 -0.9881 2.4982 2.5005 4.1892 4.2035 4.6145 4.6261 8.6014 8.6037 10.0507 10.0623 12.6640 12.7163 13.0928 13.1356 k = 0.5000 0.0936 0.4800 ( 6732 PWs) bands (ev): -38.9968 -38.9967 -3.0261 -3.0127 -2.2471 -2.2407 -1.9974 -1.9683 -1.5728 -1.5635 -1.5233 -1.5223 -1.0347 -1.0176 2.4410 2.4431 4.2655 4.2778 4.7162 4.7258 8.6108 8.6139 10.0128 10.0240 12.6223 12.6762 13.0499 13.0927 k = 0.5000 0.1014 0.4689 ( 6724 PWs) bands (ev): -38.9968 -38.9967 -3.0145 -3.0013 -2.2481 -2.2414 -2.0031 -1.9744 -1.5747 -1.5649 -1.5246 -1.5233 -1.0646 -1.0481 2.3857 2.3877 4.3458 4.3566 4.8193 4.8272 8.6218 8.6258 9.9748 9.9853 12.5508 12.6021 13.0104 13.0501 k = 0.5000 0.1092 0.4579 ( 6718 PWs) bands (ev): -38.9968 -38.9967 -3.0020 -2.9890 -2.2491 -2.2422 -2.0093 -1.9811 -1.5768 -1.5664 -1.5259 -1.5242 -1.0953 -1.0796 2.3325 2.3344 4.4302 4.4395 4.9232 4.9296 8.6345 8.6397 9.9368 9.9464 12.4507 12.4970 12.9732 13.0085 k = 0.5000 0.1170 0.4469 ( 6728 PWs) bands (ev): -38.9968 -38.9968 -2.9886 -2.9759 -2.2501 -2.2431 -2.0160 -1.9885 -1.5789 -1.5681 -1.5272 -1.5251 -1.1266 -1.1117 2.2814 2.2832 4.5184 4.5265 5.0275 5.0327 8.6493 8.6558 9.8991 9.9077 12.3276 12.3683 12.9341 12.9655 k = 0.5000 0.1248 0.4358 ( 6716 PWs) bands (ev): -38.9968 -38.9967 -2.9745 -2.9620 -2.2512 -2.2440 -2.0233 -1.9965 -1.5811 -1.5700 -1.5284 -1.5261 -1.1582 -1.1441 2.2326 2.2343 4.6103 4.6173 5.1315 5.1358 8.6665 8.6745 9.8621 9.8692 12.1877 12.2232 12.8893 12.9181 k = 0.5000 0.1326 0.4248 ( 6720 PWs) bands (ev): -38.9968 -38.9968 -2.9595 -2.9473 -2.2523 -2.2450 -2.0313 -2.0051 -1.5834 -1.5721 -1.5296 -1.5270 -1.1899 -1.1767 2.1860 2.1877 4.7055 4.7115 5.2349 5.2384 8.6861 8.6960 9.8258 9.8312 12.0363 12.0673 12.8366 12.8637 k = 0.5000 0.1404 0.4138 ( 6714 PWs) bands (ev): -38.9968 -38.9968 -2.9438 -2.9319 -2.2533 -2.2461 -2.0399 -2.0145 -1.5857 -1.5744 -1.5307 -1.5279 -1.2213 -1.2090 2.1418 2.1434 4.8039 4.8090 5.3370 5.3400 8.7087 8.7206 9.7904 9.7938 11.8777 11.9046 12.7749 12.8009 k = 0.5000 0.1482 0.4027 ( 6714 PWs) bands (ev): -38.9968 -38.9968 -2.9273 -2.9157 -2.2544 -2.2473 -2.0491 -2.0246 -1.5882 -1.5769 -1.5318 -1.5288 -1.2523 -1.2409 2.0999 2.1014 4.9052 4.9093 5.4374 5.4402 8.7343 8.7488 9.7561 9.7571 11.7147 11.7380 12.7038 12.7291 k = 0.5000 0.1560 0.3917 ( 6714 PWs) bands (ev): -38.9968 -38.9968 -2.9102 -2.8989 -2.2555 -2.2485 -2.0591 -2.0354 -1.5909 -1.5797 -1.5329 -1.5297 -1.2825 -1.2721 2.0603 2.0618 5.0089 5.0122 5.5356 5.5384 8.7634 8.7808 9.7209 9.7229 11.5496 11.5697 12.6233 12.6481 k = 0.5000 0.1638 0.3807 ( 6716 PWs) bands (ev): -38.9968 -38.9968 -2.8924 -2.8815 -2.2566 -2.2498 -2.0697 -2.0469 -1.5936 -1.5828 -1.5338 -1.5306 -1.3117 -1.3023 2.0231 2.0245 5.1146 5.1173 5.6310 5.6340 8.7962 8.8170 9.6853 9.6907 11.3843 11.4012 12.5340 12.5581 k = 0.5000 0.1716 0.3696 ( 6722 PWs) bands (ev): -38.9968 -38.9968 -2.8740 -2.8635 -2.2577 -2.2511 -2.0811 -2.0592 -1.5966 -1.5862 -1.5347 -1.5314 -1.3396 -1.3312 1.9882 1.9896 5.2221 5.2243 5.7232 5.7263 8.8328 8.8577 9.6503 9.6598 11.2203 11.2342 12.4362 12.4598 k = 0.5000 0.1794 0.3586 ( 6724 PWs) bands (ev): -38.9968 -38.9968 -2.8552 -2.8450 -2.2588 -2.2525 -2.0932 -2.0722 -1.5998 -1.5899 -1.5355 -1.5323 -1.3660 -1.3585 1.9557 1.9570 5.3307 5.3326 5.8116 5.8150 8.8734 8.9032 9.6155 9.6300 11.0591 11.0701 12.3310 12.3539 k = 0.5000 0.1872 0.3476 ( 6724 PWs) bands (ev): -38.9968 -38.9968 -2.8359 -2.8260 -2.2599 -2.2540 -2.1059 -2.0859 -1.6032 -1.5941 -1.5363 -1.5331 -1.3906 -1.3841 1.9255 1.9268 5.4399 5.4419 5.8957 5.8993 8.9178 8.9538 9.5808 9.6016 10.9019 10.9100 12.2191 12.2412 k = 0.5000 0.1951 0.3365 ( 6712 PWs) bands (ev): -38.9968 -38.9968 -2.8162 -2.8068 -2.2610 -2.2555 -2.1194 -2.1003 -1.6070 -1.5986 -1.5370 -1.5339 -1.4132 -1.4077 1.8977 1.8989 5.5492 5.5514 5.9751 5.9788 8.9656 9.0095 9.5457 9.5746 10.7502 10.7555 12.1017 12.1228 k = 0.5000 0.2029 0.3255 ( 6710 PWs) bands (ev): -38.9968 -38.9968 -2.7963 -2.7873 -2.2622 -2.2572 -2.1333 -2.1152 -1.6111 -1.6036 -1.5377 -1.5347 -1.4335 -1.4291 1.8721 1.8733 5.6578 5.6605 6.0493 6.0531 9.0160 9.0705 9.5097 9.5496 10.6056 10.6080 11.9797 11.9997 k = 0.5000 0.2107 0.3145 ( 6708 PWs) bands (ev): -38.9968 -38.9968 -2.7763 -2.7678 -2.2635 -2.2589 -2.1477 -2.1306 -1.6156 -1.6091 -1.5384 -1.5356 -1.4515 -1.4480 1.8489 1.8499 5.7650 5.7681 6.1179 6.1216 9.0671 9.1366 9.4724 9.5278 10.4693 10.4697 11.8545 11.8732 k = 0.5000 0.2185 0.3034 ( 6706 PWs) bands (ev): -38.9968 -38.9968 -2.7564 -2.7484 -2.2649 -2.2609 -2.1622 -2.1461 -1.6204 -1.6149 -1.5390 -1.5364 -1.4671 -1.4644 1.8279 1.8289 5.8699 5.8734 6.1805 6.1842 9.1155 9.2071 9.4333 9.5116 10.3414 10.3443 11.7272 11.7446 k = 0.5000 0.2263 0.2924 ( 6710 PWs) bands (ev): -38.9968 -38.9968 -2.7368 -2.7293 -2.2665 -2.2630 -2.1766 -2.1616 -1.6256 -1.6210 -1.5396 -1.5372 -1.4803 -1.4784 1.8092 1.8101 5.9713 5.9752 6.2370 6.2405 9.1551 9.2801 9.3931 9.5059 10.2263 10.2316 11.5993 11.6152 k = 0.5000 0.2341 0.2814 ( 6704 PWs) bands (ev): -38.9968 -38.9968 -2.7177 -2.7108 -2.2685 -2.2655 -2.1905 -2.1766 -1.6309 -1.6271 -1.5401 -1.5380 -1.4911 -1.4899 1.7927 1.7935 6.0679 6.0720 6.2870 6.2902 9.1780 9.3278 9.3783 9.5172 10.1260 10.1332 11.4724 11.4865 k = 0.5000 0.2419 0.2703 ( 6712 PWs) bands (ev): -38.9968 -38.9968 -2.6996 -2.6933 -2.2710 -2.2685 -2.2033 -2.1907 -1.6361 -1.6330 -1.5407 -1.5388 -1.4999 -1.4991 1.7785 1.7792 6.1580 6.1621 6.3305 6.3334 9.1799 9.2904 9.4475 9.5490 10.0425 10.0509 11.3483 11.3607 k = 0.5000 0.2497 0.2593 ( 6708 PWs) bands (ev): -38.9968 -38.9968 -2.6826 -2.6771 -2.2740 -2.2721 -2.2144 -2.2034 -1.6411 -1.6386 -1.5413 -1.5396 -1.5067 -1.5062 1.7665 1.7671 6.2398 6.2438 6.3674 6.3699 9.1643 9.2420 9.5253 9.5962 9.9770 9.9858 11.2294 11.2399 k = 0.5000 0.2575 0.2483 ( 6714 PWs) bands (ev): -38.9968 -38.9968 -2.6675 -2.6628 -2.2777 -2.2764 -2.2232 -2.2141 -1.6454 -1.6435 -1.5418 -1.5404 -1.5118 -1.5116 1.7567 1.7572 6.3112 6.3149 6.3976 6.3997 9.1392 9.1939 9.5988 9.6487 9.9309 9.9391 11.1190 11.1275 k = 0.5000 0.2653 0.2372 ( 6718 PWs) bands (ev): -38.9968 -38.9968 -2.6546 -2.6509 -2.2818 -2.2811 -2.2294 -2.2225 -1.6490 -1.6476 -1.5423 -1.5412 -1.5155 -1.5154 1.7491 1.7495 6.3699 6.3731 6.4213 6.4228 9.1124 9.1499 9.6607 9.6947 9.9062 9.9123 11.0215 11.0279 k = 0.5000 0.2731 0.2262 ( 6722 PWs) bands (ev): -38.9968 -38.9968 -2.6446 -2.6420 -2.2856 -2.2854 -2.2331 -2.2285 -1.6517 -1.6507 -1.5426 -1.5418 -1.5180 -1.5180 1.7437 1.7440 6.4138 6.4162 6.4385 6.4394 9.0902 9.1138 9.7032 9.7235 9.9033 9.9061 10.9431 10.9473 k = 0.5000 0.2809 0.2152 ( 6736 PWs) bands (ev): -38.9968 -38.9968 -2.6380 -2.6367 -2.2884 -2.2883 -2.2347 -2.2324 -1.6532 -1.6527 -1.5427 -1.5423 -1.5194 -1.5194 1.7405 1.7406 6.4401 6.4415 6.4501 6.4504 9.0772 9.0886 9.7250 9.7339 9.9128 9.9132 10.8913 10.8934 k = 0.5000 0.2887 0.2041 ( 6754 PWs) bands (ev): -38.9969 -38.9969 -2.6354 -2.6354 -2.2894 -2.2894 -2.2344 -2.2344 -1.6536 -1.6536 -1.5426 -1.5426 -1.5199 -1.5199 1.7395 1.7395 6.4479 6.4479 6.4556 6.4556 9.0763 9.0763 9.7334 9.7334 9.9184 9.9184 10.8737 10.8737 k = 0.5000 0.2887 0.2041 ( 6754 PWs) bands (ev): -38.9969 -38.9969 -2.6354 -2.6354 -2.2894 -2.2894 -2.2344 -2.2344 -1.6536 -1.6536 -1.5426 -1.5426 -1.5199 -1.5199 1.7395 1.7395 6.4479 6.4479 6.4556 6.4556 9.0763 9.0763 9.7334 9.7334 9.9184 9.9184 10.8737 10.8737 k = 0.4961 0.2864 0.2169 ( 6736 PWs) bands (ev): -38.9968 -38.9968 -2.6380 -2.6367 -2.2884 -2.2883 -2.2347 -2.2324 -1.6532 -1.6527 -1.5427 -1.5423 -1.5194 -1.5194 1.7405 1.7406 6.4400 6.4415 6.4502 6.4503 9.0772 9.0887 9.7250 9.7339 9.9128 9.9132 10.8914 10.8935 k = 0.4922 0.2842 0.2296 ( 6722 PWs) bands (ev): -38.9968 -38.9968 -2.6446 -2.6420 -2.2855 -2.2854 -2.2331 -2.2285 -1.6517 -1.6507 -1.5426 -1.5418 -1.5180 -1.5180 1.7437 1.7440 6.4136 6.4159 6.4389 6.4392 9.0902 9.1139 9.7034 9.7236 9.9034 9.9056 10.9432 10.9475 k = 0.4883 0.2819 0.2424 ( 6718 PWs) bands (ev): -38.9968 -38.9968 -2.6546 -2.6509 -2.2816 -2.2812 -2.2293 -2.2225 -1.6490 -1.6476 -1.5423 -1.5412 -1.5156 -1.5154 1.7492 1.7495 6.3694 6.3723 6.4221 6.4229 9.1119 9.1493 9.6629 9.6964 9.9055 9.9100 11.0219 11.0283 k = 0.4844 0.2797 0.2552 ( 6718 PWs) bands (ev): -38.9968 -38.9968 -2.6675 -2.6629 -2.2774 -2.2767 -2.2231 -2.2140 -1.6454 -1.6435 -1.5418 -1.5404 -1.5119 -1.5115 1.7568 1.7572 6.3095 6.3129 6.3996 6.4007 9.1359 9.1892 9.6094 9.6572 9.9264 9.9317 11.1198 11.1283 k = 0.4805 0.2774 0.2679 ( 6706 PWs) bands (ev): -38.9968 -38.9968 -2.6827 -2.6772 -2.2735 -2.2726 -2.2143 -2.2033 -1.6409 -1.6387 -1.5412 -1.5397 -1.5068 -1.5061 1.7666 1.7672 6.2362 6.2399 6.3715 6.3729 9.1513 9.2203 9.5618 9.6229 9.9634 9.9686 11.2309 11.2414 k = 0.4766 0.2751 0.2807 ( 6712 PWs) bands (ev): -38.9968 -38.9968 -2.6997 -2.6934 -2.2700 -2.2694 -2.2032 -2.1906 -1.6359 -1.6332 -1.5406 -1.5388 -1.5000 -1.4989 1.7786 1.7793 6.1513 6.1551 6.3383 6.3401 9.1441 9.2188 9.5484 9.6129 10.0130 10.0176 11.3509 11.3633 k = 0.4727 0.2729 0.2934 ( 6716 PWs) bands (ev): -38.9968 -38.9968 -2.7179 -2.7110 -2.2671 -2.2668 -2.1904 -2.1765 -1.6304 -1.6275 -1.5399 -1.5380 -1.4913 -1.4896 1.7929 1.7937 6.0568 6.0605 6.3007 6.3027 9.1063 9.1719 9.5842 9.6375 10.0726 10.0767 11.4768 11.4909 k = 0.4688 0.2706 0.3062 ( 6714 PWs) bands (ev): -38.9968 -38.9968 -2.7370 -2.7296 -2.2648 -2.2647 -2.1764 -2.1614 -1.6248 -1.6217 -1.5392 -1.5371 -1.4805 -1.4781 1.8094 1.8103 5.9544 5.9579 6.2590 6.2614 9.0432 9.0954 9.6544 9.6924 10.1410 10.1445 11.6062 11.6219 k = 0.4648 0.2684 0.3189 ( 6714 PWs) bands (ev): -38.9968 -38.9968 -2.7566 -2.7488 -2.2632 -2.2625 -2.1620 -2.1459 -1.6193 -1.6162 -1.5385 -1.5362 -1.4674 -1.4642 1.8281 1.8291 5.8456 5.8488 6.2140 6.2165 8.9644 9.0056 9.7427 9.7681 10.2170 10.2199 11.7375 11.7545 k = 0.4609 0.2661 0.3317 ( 6722 PWs) bands (ev): -38.9968 -38.9968 -2.7766 -2.7683 -2.2617 -2.2605 -2.1474 -2.1304 -1.6141 -1.6109 -1.5377 -1.5352 -1.4519 -1.4477 1.8492 1.8502 5.7318 5.7346 6.1661 6.1689 8.8772 8.9101 9.8413 9.8571 10.2998 10.3022 11.8692 11.8874 k = 0.4570 0.2639 0.3445 ( 6716 PWs) bands (ev): -38.9968 -38.9968 -2.7966 -2.7879 -2.2604 -2.2587 -2.1330 -2.1150 -1.6092 -1.6062 -1.5369 -1.5341 -1.4339 -1.4288 1.8725 1.8736 5.6142 5.6165 6.1159 6.1188 8.7856 8.8124 9.9463 9.9548 10.3886 10.3905 12.0000 12.0192 k = 0.4531 0.2616 0.3572 ( 6717 PWs) bands (ev): -38.9968 -38.9968 -2.8165 -2.8075 -2.2592 -2.2571 -2.1190 -2.1000 -1.6048 -1.6019 -1.5360 -1.5329 -1.4136 -1.4075 1.8981 1.8993 5.4937 5.4956 6.0638 6.0669 8.6921 8.7142 10.0557 10.0585 10.4828 10.4841 12.1287 12.1487 k = 0.4492 0.2594 0.3700 ( 6718 PWs) bands (ev): -38.9968 -38.9968 -2.8363 -2.8270 -2.2580 -2.2554 -2.1055 -2.0856 -1.6008 -1.5982 -1.5350 -1.5315 -1.3911 -1.3840 1.9260 1.9272 5.3713 5.3728 6.0104 6.0136 8.5980 8.6164 10.1662 10.1679 10.5816 10.5825 12.2544 12.2749 k = 0.4453 0.2571 0.3827 ( 6721 PWs) bands (ev): -38.9968 -38.9968 -2.8557 -2.8461 -2.2568 -2.2539 -2.0926 -2.0718 -1.5972 -1.5949 -1.5339 -1.5301 -1.3666 -1.3585 1.9562 1.9575 5.2477 5.2487 5.9559 5.9592 8.5041 8.5195 10.2766 10.2821 10.6845 10.6850 12.3759 12.3968 k = 0.4414 0.2548 0.3955 ( 6723 PWs) bands (ev): -38.9968 -38.9968 -2.8747 -2.8649 -2.2557 -2.2524 -2.0803 -2.0587 -1.5939 -1.5921 -1.5327 -1.5285 -1.3404 -1.3313 1.9887 1.9901 5.1236 5.1243 5.9009 5.9043 8.4109 8.4238 10.3888 10.3974 10.7909 10.7910 12.4925 12.5134 k = 0.4375 0.2526 0.4082 ( 6723 PWs) bands (ev): -38.9968 -38.9968 -2.8932 -2.8832 -2.2545 -2.2510 -2.0687 -2.0463 -1.5910 -1.5896 -1.5314 -1.5267 -1.3126 -1.3025 2.0235 2.0249 4.9997 5.0000 5.8456 5.8491 8.3187 8.3295 10.5019 10.5130 10.8999 10.9002 12.6032 12.6241 k = 0.4336 0.2503 0.4210 ( 6731 PWs) bands (ev): -38.9968 -38.9968 -2.9112 -2.9011 -2.2534 -2.2496 -2.0578 -2.0346 -1.5884 -1.5874 -1.5300 -1.5249 -1.2836 -1.2726 2.0607 2.0621 4.8766 4.8766 5.7904 5.7940 8.2277 8.2368 10.6151 10.6283 11.0113 11.0120 12.7075 12.7281 k = 0.4297 0.2481 0.4338 ( 6722 PWs) bands (ev): -38.9968 -38.9968 -2.9287 -2.9183 -2.2522 -2.2482 -2.0475 -2.0237 -1.5861 -1.5855 -1.5284 -1.5229 -1.2535 -1.2417 2.1001 2.1016 4.7545 4.7548 5.7355 5.7391 8.1381 8.1456 10.7276 10.7426 11.1246 11.1255 12.8047 12.8248 k = 0.4258 0.2458 0.4465 ( 6720 PWs) bands (ev): -38.9968 -38.9968 -2.9455 -2.9350 -2.2511 -2.2469 -2.0379 -2.0135 -1.5839 -1.5838 -1.5268 -1.5208 -1.2227 -1.2101 2.1418 2.1433 4.6342 4.6348 5.6812 5.6848 8.0499 8.0562 10.8389 10.8552 11.2391 11.2403 12.8945 12.9139 k = 0.4219 0.2436 0.4593 ( 6725 PWs) bands (ev): -38.9968 -38.9968 -2.9617 -2.9511 -2.2500 -2.2456 -2.0289 -2.0039 -1.5823 -1.5820 -1.5250 -1.5186 -1.1915 -1.1782 2.1857 2.1872 4.5163 4.5171 5.6277 5.6314 7.9633 7.9685 10.9480 10.9655 11.3544 11.3558 12.9766 12.9953 k = 0.4180 0.2413 0.4720 ( 6721 PWs) bands (ev): -38.9968 -38.9968 -2.9772 -2.9665 -2.2489 -2.2444 -2.0205 -1.9951 -1.5810 -1.5803 -1.5232 -1.5164 -1.1601 -1.1462 2.2317 2.2333 4.4013 4.4022 5.5752 5.5789 7.8783 7.8825 11.0543 11.0725 11.4698 11.4713 13.0511 13.0688 k = 0.4141 0.2391 0.4848 ( 6717 PWs) bands (ev): -38.9968 -38.9967 -2.9920 -2.9813 -2.2478 -2.2432 -2.0127 -1.9868 -1.5798 -1.5787 -1.5212 -1.5141 -1.1288 -1.1143 2.2798 2.2814 4.2896 4.2907 5.5239 5.5275 7.7948 7.7982 11.1567 11.1754 11.5847 11.5864 13.1181 13.1347 k = 0.4102 0.2368 0.4976 ( 6723 PWs) bands (ev): -38.9968 -38.9967 -3.0062 -2.9954 -2.2467 -2.2421 -2.0054 -1.9792 -1.5787 -1.5772 -1.5192 -1.5117 -1.0979 -1.0829 2.3297 2.3314 4.1819 4.1830 5.4739 5.4776 7.7130 7.7156 11.2543 11.2732 11.6986 11.7002 13.1778 13.1931 k = 0.4062 0.2345 0.5103 ( 6723 PWs) bands (ev): -38.9968 -38.9967 -3.0196 -3.0089 -2.2457 -2.2411 -1.9987 -1.9723 -1.5777 -1.5758 -1.5171 -1.5093 -1.0677 -1.0522 2.3814 2.3832 4.0787 4.0798 5.4254 5.4291 7.6328 7.6348 11.3461 11.3648 11.8106 11.8122 13.2304 13.2443 k = 0.4023 0.2323 0.5231 ( 6727 PWs) bands (ev): -38.9968 -38.9967 -3.0324 -3.0216 -2.2447 -2.2401 -1.9925 -1.9659 -1.5768 -1.5746 -1.5150 -1.5070 -1.0384 -1.0225 2.4345 2.4364 3.9806 3.9818 5.3786 5.3822 7.5542 7.5558 11.4309 11.4491 11.9202 11.9216 13.2763 13.2885 k = 0.3984 0.2300 0.5358 ( 6727 PWs) bands (ev): -38.9968 -38.9967 -3.0444 -3.0337 -2.2438 -2.2392 -1.9868 -1.9601 -1.5759 -1.5734 -1.5128 -1.5046 -1.0103 -0.9941 2.4888 2.4908 3.8884 3.8895 5.3335 5.3371 7.4774 7.4784 11.5075 11.5250 12.0266 12.0278 13.3153 13.3255 k = 0.3945 0.2278 0.5486 ( 6730 PWs) bands (ev): -38.9968 -38.9967 -3.0558 -3.0451 -2.2429 -2.2383 -1.9815 -1.9548 -1.5750 -1.5723 -1.5107 -1.5023 -0.9838 -0.9674 2.5436 2.5458 3.8029 3.8039 5.2903 5.2938 7.4022 7.4029 11.5750 11.5915 12.1292 12.1301 13.3471 13.3551 k = 0.3906 0.2255 0.5613 ( 6732 PWs) bands (ev): -38.9967 -38.9967 -3.0665 -3.0559 -2.2420 -2.2375 -1.9768 -1.9502 -1.5743 -1.5713 -1.5086 -1.5000 -0.9591 -0.9426 2.5983 2.6007 3.7252 3.7260 5.2490 5.2524 7.3288 7.3291 11.6325 11.6478 12.2271 12.2277 13.3710 13.3765 k = 0.3867 0.2233 0.5741 ( 6736 PWs) bands (ev): -38.9967 -38.9967 -3.0764 -3.0660 -2.2412 -2.2368 -1.9726 -1.9461 -1.5735 -1.5703 -1.5065 -1.4979 -0.9365 -0.9199 2.6519 2.6545 3.6566 3.6571 5.2098 5.2131 7.2571 7.2571 11.6794 11.6932 12.3199 12.3201 13.3864 13.3890 k = 0.3828 0.2210 0.5869 ( 6735 PWs) bands (ev): -38.9967 -38.9967 -3.0858 -3.0755 -2.2405 -2.2361 -1.9688 -1.9425 -1.5727 -1.5694 -1.5044 -1.4958 -0.9163 -0.8997 2.7031 2.7061 3.5987 3.5988 5.1727 5.1759 7.1870 7.1872 11.7155 11.7278 12.4066 12.4070 13.3928 13.3929 k = 0.3789 0.2188 0.5996 ( 6733 PWs) bands (ev): -38.9967 -38.9967 -3.0944 -3.0843 -2.2398 -2.2355 -1.9655 -1.9396 -1.5720 -1.5685 -1.5024 -1.4938 -0.8988 -0.8822 2.7501 2.7535 3.5532 3.5535 5.1378 5.1410 7.1188 7.1192 11.7410 11.7518 12.4870 12.4878 13.3889 13.3915 k = 0.3750 0.2165 0.6124 ( 6749 PWs) bands (ev): -38.9968 -38.9967 -3.1025 -3.0925 -2.2391 -2.2350 -1.9627 -1.9371 -1.5713 -1.5677 -1.5006 -1.4920 -0.8841 -0.8678 2.7908 2.7946 3.5227 3.5235 5.1051 5.1082 7.0525 7.0531 11.7565 11.7659 12.5607 12.5620 13.3788 13.3835 k = 0.6250-0.0722 0.4082 ( 6749 PWs) bands (ev): -38.9968 -38.9967 -3.1025 -3.0925 -2.2391 -2.2350 -1.9627 -1.9371 -1.5713 -1.5677 -1.5006 -1.4920 -0.8841 -0.8678 2.7908 2.7946 3.5227 3.5235 5.1051 5.1082 7.0525 7.0531 11.7565 11.7659 12.5607 12.5620 13.3788 13.3835 k = 0.6184-0.0836 0.4082 ( 6735 PWs) bands (ev): -38.9967 -38.9967 -3.1154 -3.1059 -2.2381 -2.2342 -1.9584 -1.9337 -1.5702 -1.5664 -1.4975 -1.4890 -0.8627 -0.8467 2.8552 2.8600 3.4863 3.4880 5.0531 5.0561 6.9418 6.9426 11.7668 11.7738 12.6793 12.6812 13.3687 13.3761 k = 0.6118-0.0950 0.4082 ( 6731 PWs) bands (ev): -38.9967 -38.9967 -3.1282 -3.1190 -2.2372 -2.2335 -1.9544 -1.9306 -1.5691 -1.5652 -1.4943 -1.4861 -0.8426 -0.8271 2.9238 2.9298 3.4521 3.4551 5.0032 5.0060 6.8294 6.8304 11.7614 11.7664 12.7976 12.8003 13.3806 13.3897 k = 0.6053-0.1064 0.4082 ( 6727 PWs) bands (ev): -38.9967 -38.9967 -3.1406 -3.1318 -2.2363 -2.2328 -1.9507 -1.9278 -1.5680 -1.5641 -1.4913 -1.4832 -0.8238 -0.8089 2.9958 3.0036 3.4206 3.4254 4.9557 4.9583 6.7154 6.7165 11.7425 11.7456 12.9151 12.9186 13.4121 13.4223 k = 0.5987-0.1177 0.4082 ( 6739 PWs) bands (ev): -38.9967 -38.9967 -3.1526 -3.1443 -2.2355 -2.2322 -1.9471 -1.9253 -1.5670 -1.5631 -1.4882 -1.4804 -0.8064 -0.7920 3.0698 3.0804 3.3925 3.4002 4.9104 4.9129 6.5997 6.6010 11.7127 11.7145 13.0315 13.0358 13.4602 13.4707 k = 0.5921-0.1291 0.4082 ( 6719 PWs) bands (ev): -38.9967 -38.9967 -3.1642 -3.1563 -2.2347 -2.2316 -1.9437 -1.9231 -1.5660 -1.5622 -1.4852 -1.4778 -0.7903 -0.7766 3.1418 3.1572 3.3707 3.3832 4.8677 4.8700 6.4825 6.4840 11.6752 11.6760 13.1462 13.1511 13.5213 13.5316 k = 0.5855-0.1405 0.4082 ( 6719 PWs) bands (ev): -38.9967 -38.9967 -3.1752 -3.1678 -2.2340 -2.2312 -1.9406 -1.9211 -1.5650 -1.5613 -1.4822 -1.4752 -0.7755 -0.7626 3.2015 3.2237 3.3652 3.3846 4.8275 4.8296 6.3639 6.3654 11.6329 11.6329 13.2585 13.2640 13.5921 13.6018 k = 0.5789-0.1519 0.4082 ( 6727 PWs) bands (ev): -38.9967 -38.9967 -3.1857 -3.1788 -2.2334 -2.2307 -1.9376 -1.9194 -1.5641 -1.5605 -1.4794 -1.4728 -0.7619 -0.7498 3.2312 3.2532 3.4026 3.4219 4.7899 4.7919 6.2439 6.2455 11.5876 11.5881 13.3678 13.3738 13.6696 13.6784 k = 0.5724-0.1633 0.4082 ( 6741 PWs) bands (ev): -38.9967 -38.9967 -3.1955 -3.1891 -2.2328 -2.2304 -1.9348 -1.9179 -1.5632 -1.5598 -1.4766 -1.4705 -0.7496 -0.7383 3.2324 3.2483 3.4801 3.4933 4.7551 4.7569 6.1227 6.1243 11.5420 11.5428 13.4733 13.4797 13.7511 13.7588 k = 0.5658-0.1747 0.4082 ( 6738 PWs) bands (ev): -38.9967 -38.9967 -3.2046 -3.1988 -2.2323 -2.2301 -1.9321 -1.9167 -1.5623 -1.5591 -1.4740 -1.4683 -0.7385 -0.7281 3.2218 3.2333 3.5729 3.5820 4.7231 4.7248 6.0004 6.0021 11.4975 11.4985 13.5744 13.5808 13.8342 13.8409 k = 0.5592-0.1861 0.4082 ( 6734 PWs) bands (ev): -38.9967 -38.9967 -3.2129 -3.2077 -2.2318 -2.2298 -1.9297 -1.9157 -1.5615 -1.5586 -1.4716 -1.4664 -0.7286 -0.7191 3.2078 3.2167 3.6726 3.6791 4.6940 4.6955 5.8774 5.8790 11.4552 11.4563 13.6701 13.6763 13.9171 13.9227 k = 0.5526-0.1975 0.4082 ( 6722 PWs) bands (ev): -38.9967 -38.9967 -3.2205 -3.2158 -2.2314 -2.2296 -1.9274 -1.9148 -1.5608 -1.5581 -1.4693 -1.4646 -0.7197 -0.7112 3.1935 3.2005 3.7766 3.7814 4.6679 4.6691 5.7537 5.7553 11.4160 11.4171 13.7594 13.7652 13.9977 14.0023 k = 0.5461-0.2089 0.4082 ( 6732 PWs) bands (ev): -38.9967 -38.9967 -3.2272 -3.2231 -2.2310 -2.2294 -1.9253 -1.9142 -1.5601 -1.5576 -1.4672 -1.4631 -0.7120 -0.7044 3.1801 3.1857 3.8837 3.8873 4.6447 4.6458 5.6298 5.6313 11.3804 11.3815 13.8415 13.8466 14.0743 14.0782 k = 0.5395-0.2203 0.4082 ( 6732 PWs) bands (ev): -38.9967 -38.9967 -3.2331 -3.2296 -2.2307 -2.2293 -1.9234 -1.9138 -1.5594 -1.5573 -1.4653 -1.4617 -0.7052 -0.6987 3.1680 3.1726 3.9931 3.9959 4.6247 4.6256 5.5060 5.5074 11.3489 11.3499 13.9153 13.9196 14.1453 14.1485 k = 0.5329-0.2317 0.4082 ( 6734 PWs) bands (ev): -38.9967 -38.9967 -3.2381 -3.2351 -2.2304 -2.2293 -1.9216 -1.9136 -1.5588 -1.5570 -1.4636 -1.4606 -0.6995 -0.6941 3.1576 3.1612 4.1041 4.1062 4.6080 4.6087 5.3828 5.3842 11.3219 11.3228 13.9798 13.9832 14.2090 14.2116 k = 0.5263-0.2431 0.4082 ( 6736 PWs) bands (ev): -38.9967 -38.9967 -3.2421 -3.2397 -2.2301 -2.2292 -1.9200 -1.9136 -1.5583 -1.5569 -1.4622 -1.4598 -0.6948 -0.6904 3.1490 3.1518 4.2155 4.2170 4.5946 4.5951 5.2612 5.2624 11.2995 11.3003 14.0342 14.0367 14.2638 14.2659 k = 0.5197-0.2545 0.4082 ( 6736 PWs) bands (ev): -38.9967 -38.9967 -3.2452 -3.2434 -2.2299 -2.2292 -1.9186 -1.9138 -1.5579 -1.5568 -1.4610 -1.4592 -0.6910 -0.6877 3.1423 3.1444 4.3250 4.3261 4.5854 4.5856 5.1427 5.1437 11.2820 11.2826 14.0774 14.0792 14.3083 14.3099 k = 0.5132-0.2659 0.4082 ( 6732 PWs) bands (ev): -38.9967 -38.9967 -3.2474 -3.2462 -2.2297 -2.2293 -1.9173 -1.9141 -1.5575 -1.5567 -1.4600 -1.4588 -0.6881 -0.6859 3.1376 3.1389 4.4270 4.4278 4.5821 4.5821 5.0311 5.0319 11.2695 11.2698 14.1089 14.1100 14.3411 14.3422 k = 0.5066-0.2773 0.4082 ( 6730 PWs) bands (ev): -38.9967 -38.9967 -3.2485 -3.2479 -2.2296 -2.2293 -1.9163 -1.9146 -1.5572 -1.5568 -1.4593 -1.4587 -0.6862 -0.6851 3.1349 3.1355 4.5030 4.5035 4.5921 4.5924 4.9372 4.9377 11.2619 11.2621 14.1281 14.1286 14.3614 14.3620 k = 0.5000-0.2887 0.4082 ( 6742 PWs) bands (ev): -38.9967 -38.9967 -3.2487 -3.2487 -2.2294 -2.2294 -1.9154 -1.9154 -1.5570 -1.5570 -1.4589 -1.4589 -0.6852 -0.6852 3.1342 3.1342 4.5264 4.5264 4.6095 4.6095 4.8945 4.8945 11.2595 11.2595 14.1347 14.1347 14.3684 14.3685 Writing output data file LiCdP.save init_run : 1.06s CPU 0.67s WALL ( 1 calls) electrons : 248.30s CPU 147.65s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.14s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 248.29s CPU 147.64s 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 0.01s WALL ( 1 calls) newd : 0.22s CPU 0.15s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.27s CPU 0.41s WALL ( 346 calls) cegterg : 217.43s CPU 129.79s WALL ( 405 calls) Called by sum_band: Called by *egterg: h_psi : 178.01s CPU 99.80s WALL ( 6523 calls) s_psi : 4.64s CPU 2.76s WALL ( 6523 calls) g_psi : 0.41s CPU 0.22s WALL ( 5772 calls) cdiaghg : 40.08s CPU 27.96s WALL ( 6118 calls) cegterg:over : 6.87s CPU 4.37s WALL ( 5772 calls) cegterg:upda : 7.03s CPU 4.66s WALL ( 5772 calls) cegterg:last : 2.87s CPU 1.85s WALL ( 1226 calls) cdiaghg:chol : 2.43s CPU 1.71s WALL ( 6118 calls) cdiaghg:inve : 0.85s CPU 0.63s WALL ( 6118 calls) cdiaghg:para : 2.24s CPU 1.64s WALL ( 12236 calls) Called by h_psi: h_psi:vloc : 166.69s CPU 92.97s WALL ( 6523 calls) h_psi:vnl : 11.04s CPU 6.65s WALL ( 6523 calls) add_vuspsi : 5.94s CPU 3.59s WALL ( 6523 calls) General routines calbec : 5.05s CPU 3.04s WALL ( 6523 calls) fft : 0.08s CPU 0.04s WALL ( 19 calls) ffts : 0.02s CPU 0.01s WALL ( 4 calls) fftw : 157.71s CPU 87.47s WALL ( 446840 calls) interpolate : 0.03s CPU 0.02s WALL ( 4 calls) davcio : 0.41s CPU 0.74s WALL ( 692 calls) Parallel routines fft_scatter : 59.18s CPU 34.42s WALL ( 446863 calls) PWSCF : 4m23.47s CPU 2m56.07s WALL This run was terminated on: 15:45:13 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=