Program PWSCF v.5.4.0 starts on 12Feb2017 at 4: 0:46 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: ./LiGaSi.save/ file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 52 52 14 1497 1497 220 Max 53 53 15 1502 1502 225 Sum 1891 1891 517 53977 53977 7991 bravais-lattice index = 14 lattice parameter (alat) = 8.1390 a.u. unit-cell volume = 381.2434 (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 = 412.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.139026 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 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. # 2 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 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 Li 3.00 6.94100 Li( 1.00) Si 4.00 28.08550 Si( 1.00) Ga 13.00 69.72300 Ga( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 346 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028902 k( 2) = ( 0.0096154 -0.0055514 0.0078509), wk = 0.0028902 k( 3) = ( 0.0192308 -0.0111029 0.0157019), wk = 0.0028902 k( 4) = ( 0.0288462 -0.0166543 0.0235528), wk = 0.0028902 k( 5) = ( 0.0384615 -0.0222058 0.0314037), wk = 0.0028902 k( 6) = ( 0.0480769 -0.0277572 0.0392546), wk = 0.0028902 k( 7) = ( 0.0576923 -0.0333087 0.0471056), wk = 0.0028902 k( 8) = ( 0.0673077 -0.0388601 0.0549565), wk = 0.0028902 k( 9) = ( 0.0769231 -0.0444116 0.0628074), wk = 0.0028902 k( 10) = ( 0.0865385 -0.0499630 0.0706584), wk = 0.0028902 k( 11) = ( 0.0961538 -0.0555145 0.0785093), wk = 0.0028902 k( 12) = ( 0.1057692 -0.0610659 0.0863602), wk = 0.0028902 k( 13) = ( 0.1153846 -0.0666173 0.0942111), wk = 0.0028902 k( 14) = ( 0.1250000 -0.0721688 0.1020621), wk = 0.0028902 k( 15) = ( 0.1346154 -0.0777202 0.1099130), wk = 0.0028902 k( 16) = ( 0.1442308 -0.0832717 0.1177639), wk = 0.0028902 k( 17) = ( 0.1538461 -0.0888231 0.1256149), wk = 0.0028902 k( 18) = ( 0.1634615 -0.0943746 0.1334658), wk = 0.0028902 k( 19) = ( 0.1730769 -0.0999260 0.1413167), wk = 0.0028902 k( 20) = ( 0.1826923 -0.1054775 0.1491676), wk = 0.0028902 k( 21) = ( 0.1923077 -0.1110289 0.1570186), wk = 0.0028902 k( 22) = ( 0.2019231 -0.1165803 0.1648695), wk = 0.0028902 k( 23) = ( 0.2115385 -0.1221318 0.1727204), wk = 0.0028902 k( 24) = ( 0.2211539 -0.1276832 0.1805714), wk = 0.0028902 k( 25) = ( 0.2307692 -0.1332347 0.1884223), wk = 0.0028902 k( 26) = ( 0.2403846 -0.1387861 0.1962732), wk = 0.0028902 k( 27) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0028902 k( 28) = ( 0.2596154 -0.1498890 0.2119751), wk = 0.0028902 k( 29) = ( 0.2692308 -0.1554405 0.2198260), wk = 0.0028902 k( 30) = ( 0.2788462 -0.1609919 0.2276769), wk = 0.0028902 k( 31) = ( 0.2884615 -0.1665433 0.2355279), wk = 0.0028902 k( 32) = ( 0.2980769 -0.1720948 0.2433788), wk = 0.0028902 k( 33) = ( 0.3076923 -0.1776462 0.2512297), wk = 0.0028902 k( 34) = ( 0.3173077 -0.1831977 0.2590806), wk = 0.0028902 k( 35) = ( 0.3269231 -0.1887491 0.2669316), wk = 0.0028902 k( 36) = ( 0.3365385 -0.1943006 0.2747825), wk = 0.0028902 k( 37) = ( 0.3461538 -0.1998520 0.2826334), wk = 0.0028902 k( 38) = ( 0.3557692 -0.2054035 0.2904844), wk = 0.0028902 k( 39) = ( 0.3653846 -0.2109549 0.2983353), wk = 0.0028902 k( 40) = ( 0.3750000 -0.2165064 0.3061862), wk = 0.0028902 k( 41) = ( 0.3846154 -0.2220578 0.3140371), wk = 0.0028902 k( 42) = ( 0.3942308 -0.2276092 0.3218881), wk = 0.0028902 k( 43) = ( 0.4038462 -0.2331607 0.3297390), wk = 0.0028902 k( 44) = ( 0.4134615 -0.2387121 0.3375899), wk = 0.0028902 k( 45) = ( 0.4230769 -0.2442636 0.3454409), wk = 0.0028902 k( 46) = ( 0.4326923 -0.2498150 0.3532918), wk = 0.0028902 k( 47) = ( 0.4423077 -0.2553665 0.3611427), wk = 0.0028902 k( 48) = ( 0.4519231 -0.2609179 0.3689936), wk = 0.0028902 k( 49) = ( 0.4615385 -0.2664694 0.3768446), wk = 0.0028902 k( 50) = ( 0.4711538 -0.2720208 0.3846955), wk = 0.0028902 k( 51) = ( 0.4807692 -0.2775722 0.3925464), wk = 0.0028902 k( 52) = ( 0.4903846 -0.2831237 0.4003974), wk = 0.0028902 k( 53) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028902 k( 54) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028902 k( 55) = ( 0.5000000 -0.2775723 0.4160992), wk = 0.0028902 k( 56) = ( 0.5000000 -0.2664694 0.4239501), wk = 0.0028902 k( 57) = ( 0.5000000 -0.2553665 0.4318011), wk = 0.0028902 k( 58) = ( 0.5000000 -0.2442636 0.4396520), wk = 0.0028902 k( 59) = ( 0.5000000 -0.2331607 0.4475029), wk = 0.0028902 k( 60) = ( 0.5000000 -0.2220578 0.4553539), wk = 0.0028902 k( 61) = ( 0.5000000 -0.2109549 0.4632048), wk = 0.0028902 k( 62) = ( 0.5000000 -0.1998520 0.4710557), wk = 0.0028902 k( 63) = ( 0.5000000 -0.1887491 0.4789066), wk = 0.0028902 k( 64) = ( 0.5000000 -0.1776462 0.4867576), wk = 0.0028902 k( 65) = ( 0.5000000 -0.1665433 0.4946085), wk = 0.0028902 k( 66) = ( 0.5000000 -0.1554405 0.5024594), wk = 0.0028902 k( 67) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0028902 k( 68) = ( 0.5000000 -0.1332347 0.5181613), wk = 0.0028902 k( 69) = ( 0.5000000 -0.1221318 0.5260122), wk = 0.0028902 k( 70) = ( 0.5000000 -0.1110289 0.5338631), wk = 0.0028902 k( 71) = ( 0.5000000 -0.0999260 0.5417141), wk = 0.0028902 k( 72) = ( 0.5000000 -0.0888231 0.5495650), wk = 0.0028902 k( 73) = ( 0.5000000 -0.0777202 0.5574159), wk = 0.0028902 k( 74) = ( 0.5000000 -0.0666173 0.5652669), wk = 0.0028902 k( 75) = ( 0.5000000 -0.0555144 0.5731178), wk = 0.0028902 k( 76) = ( 0.5000000 -0.0444116 0.5809687), wk = 0.0028902 k( 77) = ( 0.5000000 -0.0333087 0.5888197), wk = 0.0028902 k( 78) = ( 0.5000000 -0.0222058 0.5966706), wk = 0.0028902 k( 79) = ( 0.5000000 -0.0111029 0.6045215), wk = 0.0028902 k( 80) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0028902 k( 81) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0028902 k( 82) = ( 0.4934211 0.0113951 0.6123724), wk = 0.0028902 k( 83) = ( 0.4868421 0.0227901 0.6123724), wk = 0.0028902 k( 84) = ( 0.4802632 0.0341852 0.6123724), wk = 0.0028902 k( 85) = ( 0.4736842 0.0455803 0.6123724), wk = 0.0028902 k( 86) = ( 0.4671053 0.0569754 0.6123724), wk = 0.0028902 k( 87) = ( 0.4605263 0.0683704 0.6123724), wk = 0.0028902 k( 88) = ( 0.4539474 0.0797655 0.6123724), wk = 0.0028902 k( 89) = ( 0.4473684 0.0911606 0.6123724), wk = 0.0028902 k( 90) = ( 0.4407895 0.1025556 0.6123724), wk = 0.0028902 k( 91) = ( 0.4342105 0.1139507 0.6123724), wk = 0.0028902 k( 92) = ( 0.4276316 0.1253458 0.6123724), wk = 0.0028902 k( 93) = ( 0.4210526 0.1367409 0.6123724), wk = 0.0028902 k( 94) = ( 0.4144737 0.1481359 0.6123724), wk = 0.0028902 k( 95) = ( 0.4078947 0.1595310 0.6123724), wk = 0.0028902 k( 96) = ( 0.4013158 0.1709261 0.6123724), wk = 0.0028902 k( 97) = ( 0.3947368 0.1823211 0.6123724), wk = 0.0028902 k( 98) = ( 0.3881579 0.1937162 0.6123724), wk = 0.0028902 k( 99) = ( 0.3815789 0.2051113 0.6123724), wk = 0.0028902 k( 100) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028902 k( 101) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028902 k( 102) = ( 0.3681818 0.2125699 0.6012384), wk = 0.0028902 k( 103) = ( 0.3613636 0.2086334 0.5901043), wk = 0.0028902 k( 104) = ( 0.3545454 0.2046969 0.5789703), wk = 0.0028902 k( 105) = ( 0.3477273 0.2007604 0.5678363), wk = 0.0028902 k( 106) = ( 0.3409091 0.1968240 0.5567022), wk = 0.0028902 k( 107) = ( 0.3340909 0.1928875 0.5455682), wk = 0.0028902 k( 108) = ( 0.3272727 0.1889510 0.5344341), wk = 0.0028902 k( 109) = ( 0.3204546 0.1850145 0.5233001), wk = 0.0028902 k( 110) = ( 0.3136364 0.1810780 0.5121660), wk = 0.0028902 k( 111) = ( 0.3068182 0.1771416 0.5010320), wk = 0.0028902 k( 112) = ( 0.3000000 0.1732051 0.4898979), wk = 0.0028902 k( 113) = ( 0.2931818 0.1692686 0.4787639), wk = 0.0028902 k( 114) = ( 0.2863636 0.1653321 0.4676299), wk = 0.0028902 k( 115) = ( 0.2795454 0.1613956 0.4564958), wk = 0.0028902 k( 116) = ( 0.2727273 0.1574592 0.4453618), wk = 0.0028902 k( 117) = ( 0.2659091 0.1535227 0.4342277), wk = 0.0028902 k( 118) = ( 0.2590909 0.1495862 0.4230937), wk = 0.0028902 k( 119) = ( 0.2522727 0.1456497 0.4119596), wk = 0.0028902 k( 120) = ( 0.2454545 0.1417133 0.4008256), wk = 0.0028902 k( 121) = ( 0.2386364 0.1377768 0.3896916), wk = 0.0028902 k( 122) = ( 0.2318182 0.1338403 0.3785575), wk = 0.0028902 k( 123) = ( 0.2250000 0.1299038 0.3674235), wk = 0.0028902 k( 124) = ( 0.2181818 0.1259673 0.3562894), wk = 0.0028902 k( 125) = ( 0.2113636 0.1220309 0.3451554), wk = 0.0028902 k( 126) = ( 0.2045454 0.1180944 0.3340213), wk = 0.0028902 k( 127) = ( 0.1977273 0.1141579 0.3228873), wk = 0.0028902 k( 128) = ( 0.1909091 0.1102214 0.3117532), wk = 0.0028902 k( 129) = ( 0.1840909 0.1062849 0.3006192), wk = 0.0028902 k( 130) = ( 0.1772727 0.1023485 0.2894851), wk = 0.0028902 k( 131) = ( 0.1704546 0.0984120 0.2783511), wk = 0.0028902 k( 132) = ( 0.1636364 0.0944755 0.2672171), wk = 0.0028902 k( 133) = ( 0.1568182 0.0905390 0.2560830), wk = 0.0028902 k( 134) = ( 0.1500000 0.0866025 0.2449490), wk = 0.0028902 k( 135) = ( 0.1431818 0.0826661 0.2338149), wk = 0.0028902 k( 136) = ( 0.1363636 0.0787296 0.2226809), wk = 0.0028902 k( 137) = ( 0.1295455 0.0747931 0.2115468), wk = 0.0028902 k( 138) = ( 0.1227273 0.0708566 0.2004128), wk = 0.0028902 k( 139) = ( 0.1159091 0.0669201 0.1892788), wk = 0.0028902 k( 140) = ( 0.1090909 0.0629837 0.1781447), wk = 0.0028902 k( 141) = ( 0.1022727 0.0590472 0.1670107), wk = 0.0028902 k( 142) = ( 0.0954545 0.0551107 0.1558766), wk = 0.0028902 k( 143) = ( 0.0886364 0.0511742 0.1447426), wk = 0.0028902 k( 144) = ( 0.0818182 0.0472377 0.1336085), wk = 0.0028902 k( 145) = ( 0.0750000 0.0433013 0.1224745), wk = 0.0028902 k( 146) = ( 0.0681818 0.0393648 0.1113404), wk = 0.0028902 k( 147) = ( 0.0613636 0.0354283 0.1002064), wk = 0.0028902 k( 148) = ( 0.0545455 0.0314918 0.0890724), wk = 0.0028902 k( 149) = ( 0.0477273 0.0275554 0.0779383), wk = 0.0028902 k( 150) = ( 0.0409091 0.0236189 0.0668043), wk = 0.0028902 k( 151) = ( 0.0340909 0.0196824 0.0556702), wk = 0.0028902 k( 152) = ( 0.0272727 0.0157459 0.0445362), wk = 0.0028902 k( 153) = ( 0.0204545 0.0118094 0.0334021), wk = 0.0028902 k( 154) = ( 0.0136364 0.0078730 0.0222681), wk = 0.0028902 k( 155) = ( 0.0068182 0.0039365 0.0111340), wk = 0.0028902 k( 156) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028902 k( 157) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028902 k( 158) = ( 0.0111111 0.0064150 0.0045361), wk = 0.0028902 k( 159) = ( 0.0222222 0.0128300 0.0090722), wk = 0.0028902 k( 160) = ( 0.0333333 0.0192450 0.0136083), wk = 0.0028902 k( 161) = ( 0.0444444 0.0256600 0.0181444), wk = 0.0028902 k( 162) = ( 0.0555556 0.0320750 0.0226805), wk = 0.0028902 k( 163) = ( 0.0666667 0.0384900 0.0272166), wk = 0.0028902 k( 164) = ( 0.0777778 0.0449050 0.0317526), wk = 0.0028902 k( 165) = ( 0.0888889 0.0513200 0.0362887), wk = 0.0028902 k( 166) = ( 0.1000000 0.0577350 0.0408248), wk = 0.0028902 k( 167) = ( 0.1111111 0.0641500 0.0453609), wk = 0.0028902 k( 168) = ( 0.1222222 0.0705650 0.0498970), wk = 0.0028902 k( 169) = ( 0.1333333 0.0769800 0.0544331), wk = 0.0028902 k( 170) = ( 0.1444444 0.0833950 0.0589692), wk = 0.0028902 k( 171) = ( 0.1555556 0.0898100 0.0635053), wk = 0.0028902 k( 172) = ( 0.1666667 0.0962250 0.0680414), wk = 0.0028902 k( 173) = ( 0.1777778 0.1026400 0.0725775), wk = 0.0028902 k( 174) = ( 0.1888889 0.1090551 0.0771136), wk = 0.0028902 k( 175) = ( 0.2000000 0.1154701 0.0816497), wk = 0.0028902 k( 176) = ( 0.2111111 0.1218851 0.0861857), wk = 0.0028902 k( 177) = ( 0.2222222 0.1283001 0.0907218), wk = 0.0028902 k( 178) = ( 0.2333333 0.1347151 0.0952579), wk = 0.0028902 k( 179) = ( 0.2444444 0.1411301 0.0997940), wk = 0.0028902 k( 180) = ( 0.2555556 0.1475451 0.1043301), wk = 0.0028902 k( 181) = ( 0.2666667 0.1539601 0.1088662), wk = 0.0028902 k( 182) = ( 0.2777778 0.1603751 0.1134023), wk = 0.0028902 k( 183) = ( 0.2888889 0.1667901 0.1179384), wk = 0.0028902 k( 184) = ( 0.3000000 0.1732051 0.1224745), wk = 0.0028902 k( 185) = ( 0.3111111 0.1796201 0.1270106), wk = 0.0028902 k( 186) = ( 0.3222222 0.1860351 0.1315467), wk = 0.0028902 k( 187) = ( 0.3333333 0.1924501 0.1360828), wk = 0.0028902 k( 188) = ( 0.3444444 0.1988651 0.1406189), wk = 0.0028902 k( 189) = ( 0.3555556 0.2052801 0.1451549), wk = 0.0028902 k( 190) = ( 0.3666667 0.2116951 0.1496910), wk = 0.0028902 k( 191) = ( 0.3777778 0.2181101 0.1542271), wk = 0.0028902 k( 192) = ( 0.3888889 0.2245251 0.1587632), wk = 0.0028902 k( 193) = ( 0.4000000 0.2309401 0.1632993), wk = 0.0028902 k( 194) = ( 0.4111111 0.2373551 0.1678354), wk = 0.0028902 k( 195) = ( 0.4222222 0.2437701 0.1723715), wk = 0.0028902 k( 196) = ( 0.4333333 0.2501851 0.1769076), wk = 0.0028902 k( 197) = ( 0.4444444 0.2566001 0.1814437), wk = 0.0028902 k( 198) = ( 0.4555556 0.2630151 0.1859798), wk = 0.0028902 k( 199) = ( 0.4666667 0.2694301 0.1905159), wk = 0.0028902 k( 200) = ( 0.4777778 0.2758451 0.1950520), wk = 0.0028902 k( 201) = ( 0.4888889 0.2822601 0.1995881), wk = 0.0028902 k( 202) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028902 k( 203) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028902 k( 204) = ( 0.5039062 0.2773988 0.2105030), wk = 0.0028902 k( 205) = ( 0.5078125 0.2661224 0.2168819), wk = 0.0028902 k( 206) = ( 0.5117188 0.2548460 0.2232608), wk = 0.0028902 k( 207) = ( 0.5156250 0.2435696 0.2296397), wk = 0.0028902 k( 208) = ( 0.5195312 0.2322933 0.2360185), wk = 0.0028902 k( 209) = ( 0.5234375 0.2210169 0.2423974), wk = 0.0028902 k( 210) = ( 0.5273438 0.2097405 0.2487763), wk = 0.0028902 k( 211) = ( 0.5312500 0.1984642 0.2551552), wk = 0.0028902 k( 212) = ( 0.5351562 0.1871878 0.2615341), wk = 0.0028902 k( 213) = ( 0.5390625 0.1759114 0.2679129), wk = 0.0028902 k( 214) = ( 0.5429688 0.1646350 0.2742918), wk = 0.0028902 k( 215) = ( 0.5468750 0.1533587 0.2806707), wk = 0.0028902 k( 216) = ( 0.5507812 0.1420823 0.2870496), wk = 0.0028902 k( 217) = ( 0.5546875 0.1308059 0.2934285), wk = 0.0028902 k( 218) = ( 0.5585938 0.1195295 0.2998073), wk = 0.0028902 k( 219) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0028902 k( 220) = ( 0.5664062 0.0969768 0.3125651), wk = 0.0028902 k( 221) = ( 0.5703125 0.0857004 0.3189440), wk = 0.0028902 k( 222) = ( 0.5742188 0.0744241 0.3253229), wk = 0.0028902 k( 223) = ( 0.5781250 0.0631477 0.3317017), wk = 0.0028902 k( 224) = ( 0.5820312 0.0518713 0.3380806), wk = 0.0028902 k( 225) = ( 0.5859375 0.0405949 0.3444595), wk = 0.0028902 k( 226) = ( 0.5898438 0.0293186 0.3508384), wk = 0.0028902 k( 227) = ( 0.5937500 0.0180422 0.3572173), wk = 0.0028902 k( 228) = ( 0.5976562 0.0067658 0.3635961), wk = 0.0028902 k( 229) = ( 0.6015625 -0.0045105 0.3699750), wk = 0.0028902 k( 230) = ( 0.6054688 -0.0157869 0.3763539), wk = 0.0028902 k( 231) = ( 0.6093750 -0.0270633 0.3827328), wk = 0.0028902 k( 232) = ( 0.6132812 -0.0383397 0.3891117), wk = 0.0028902 k( 233) = ( 0.6171875 -0.0496160 0.3954905), wk = 0.0028902 k( 234) = ( 0.6210938 -0.0608924 0.4018694), wk = 0.0028902 k( 235) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028902 k( 236) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028902 k( 237) = ( 0.6184211 -0.0683704 0.4189917), wk = 0.0028902 k( 238) = ( 0.6118421 -0.0645721 0.4297350), wk = 0.0028902 k( 239) = ( 0.6052632 -0.0607737 0.4404784), wk = 0.0028902 k( 240) = ( 0.5986842 -0.0569754 0.4512218), wk = 0.0028902 k( 241) = ( 0.5921053 -0.0531770 0.4619652), wk = 0.0028902 k( 242) = ( 0.5855263 -0.0493786 0.4727085), wk = 0.0028902 k( 243) = ( 0.5789474 -0.0455803 0.4834519), wk = 0.0028902 k( 244) = ( 0.5723684 -0.0417819 0.4941953), wk = 0.0028902 k( 245) = ( 0.5657895 -0.0379836 0.5049387), wk = 0.0028902 k( 246) = ( 0.5592105 -0.0341852 0.5156820), wk = 0.0028902 k( 247) = ( 0.5526316 -0.0303869 0.5264254), wk = 0.0028902 k( 248) = ( 0.5460526 -0.0265885 0.5371688), wk = 0.0028902 k( 249) = ( 0.5394737 -0.0227901 0.5479122), wk = 0.0028902 k( 250) = ( 0.5328947 -0.0189918 0.5586556), wk = 0.0028902 k( 251) = ( 0.5263158 -0.0151934 0.5693989), wk = 0.0028902 k( 252) = ( 0.5197368 -0.0113951 0.5801423), wk = 0.0028902 k( 253) = ( 0.5131579 -0.0075967 0.5908857), wk = 0.0028902 k( 254) = ( 0.5065789 -0.0037984 0.6016291), wk = 0.0028902 k( 255) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0028902 k( 256) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0028902 k( 257) = ( 0.5000000 0.0078020 0.6013387), wk = 0.0028902 k( 258) = ( 0.5000000 0.0156041 0.5903050), wk = 0.0028902 k( 259) = ( 0.5000000 0.0234061 0.5792712), wk = 0.0028902 k( 260) = ( 0.5000000 0.0312081 0.5682375), wk = 0.0028902 k( 261) = ( 0.5000000 0.0390101 0.5572038), wk = 0.0028902 k( 262) = ( 0.5000000 0.0468122 0.5461700), wk = 0.0028902 k( 263) = ( 0.5000000 0.0546142 0.5351363), wk = 0.0028902 k( 264) = ( 0.5000000 0.0624162 0.5241025), wk = 0.0028902 k( 265) = ( 0.5000000 0.0702183 0.5130688), wk = 0.0028902 k( 266) = ( 0.5000000 0.0780203 0.5020351), wk = 0.0028902 k( 267) = ( 0.5000000 0.0858223 0.4910013), wk = 0.0028902 k( 268) = ( 0.5000000 0.0936244 0.4799676), wk = 0.0028902 k( 269) = ( 0.5000000 0.1014264 0.4689338), wk = 0.0028902 k( 270) = ( 0.5000000 0.1092284 0.4579001), wk = 0.0028902 k( 271) = ( 0.5000000 0.1170305 0.4468664), wk = 0.0028902 k( 272) = ( 0.5000000 0.1248325 0.4358326), wk = 0.0028902 k( 273) = ( 0.5000000 0.1326345 0.4247989), wk = 0.0028902 k( 274) = ( 0.5000000 0.1404366 0.4137652), wk = 0.0028902 k( 275) = ( 0.5000000 0.1482386 0.4027314), wk = 0.0028902 k( 276) = ( 0.5000000 0.1560406 0.3916977), wk = 0.0028902 k( 277) = ( 0.5000000 0.1638426 0.3806639), wk = 0.0028902 k( 278) = ( 0.5000000 0.1716447 0.3696302), wk = 0.0028902 k( 279) = ( 0.5000000 0.1794467 0.3585965), wk = 0.0028902 k( 280) = ( 0.5000000 0.1872487 0.3475627), wk = 0.0028902 k( 281) = ( 0.5000000 0.1950508 0.3365290), wk = 0.0028902 k( 282) = ( 0.5000000 0.2028528 0.3254953), wk = 0.0028902 k( 283) = ( 0.5000000 0.2106548 0.3144615), wk = 0.0028902 k( 284) = ( 0.5000000 0.2184569 0.3034278), wk = 0.0028902 k( 285) = ( 0.5000000 0.2262589 0.2923940), wk = 0.0028902 k( 286) = ( 0.5000000 0.2340609 0.2813603), wk = 0.0028902 k( 287) = ( 0.5000000 0.2418630 0.2703266), wk = 0.0028902 k( 288) = ( 0.5000000 0.2496650 0.2592928), wk = 0.0028902 k( 289) = ( 0.5000000 0.2574670 0.2482591), wk = 0.0028902 k( 290) = ( 0.5000000 0.2652690 0.2372254), wk = 0.0028902 k( 291) = ( 0.5000000 0.2730711 0.2261916), wk = 0.0028902 k( 292) = ( 0.5000000 0.2808731 0.2151579), wk = 0.0028902 k( 293) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028902 k( 294) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028902 k( 295) = ( 0.4960938 0.2864199 0.2168819), wk = 0.0028902 k( 296) = ( 0.4921875 0.2841646 0.2296397), wk = 0.0028902 k( 297) = ( 0.4882812 0.2819093 0.2423974), wk = 0.0028902 k( 298) = ( 0.4843750 0.2796540 0.2551552), wk = 0.0028902 k( 299) = ( 0.4804688 0.2773988 0.2679129), wk = 0.0028902 k( 300) = ( 0.4765625 0.2751435 0.2806707), wk = 0.0028902 k( 301) = ( 0.4726562 0.2728882 0.2934285), wk = 0.0028902 k( 302) = ( 0.4687500 0.2706329 0.3061862), wk = 0.0028902 k( 303) = ( 0.4648438 0.2683777 0.3189440), wk = 0.0028902 k( 304) = ( 0.4609375 0.2661224 0.3317017), wk = 0.0028902 k( 305) = ( 0.4570312 0.2638671 0.3444595), wk = 0.0028902 k( 306) = ( 0.4531250 0.2616118 0.3572173), wk = 0.0028902 k( 307) = ( 0.4492188 0.2593566 0.3699750), wk = 0.0028902 k( 308) = ( 0.4453125 0.2571013 0.3827328), wk = 0.0028902 k( 309) = ( 0.4414062 0.2548460 0.3954905), wk = 0.0028902 k( 310) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0028902 k( 311) = ( 0.4335938 0.2503355 0.4210060), wk = 0.0028902 k( 312) = ( 0.4296875 0.2480802 0.4337638), wk = 0.0028902 k( 313) = ( 0.4257812 0.2458249 0.4465216), wk = 0.0028902 k( 314) = ( 0.4218750 0.2435696 0.4592793), wk = 0.0028902 k( 315) = ( 0.4179688 0.2413144 0.4720371), wk = 0.0028902 k( 316) = ( 0.4140625 0.2390591 0.4847948), wk = 0.0028902 k( 317) = ( 0.4101562 0.2368038 0.4975526), wk = 0.0028902 k( 318) = ( 0.4062500 0.2345485 0.5103104), wk = 0.0028902 k( 319) = ( 0.4023438 0.2322933 0.5230681), wk = 0.0028902 k( 320) = ( 0.3984375 0.2300380 0.5358259), wk = 0.0028902 k( 321) = ( 0.3945312 0.2277827 0.5485836), wk = 0.0028902 k( 322) = ( 0.3906250 0.2255274 0.5613414), wk = 0.0028902 k( 323) = ( 0.3867188 0.2232722 0.5740992), wk = 0.0028902 k( 324) = ( 0.3828125 0.2210169 0.5868569), wk = 0.0028902 k( 325) = ( 0.3789062 0.2187616 0.5996147), wk = 0.0028902 k( 326) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028902 k( 327) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028902 k( 328) = ( 0.6184211 -0.0835638 0.4082483), wk = 0.0028902 k( 329) = ( 0.6118421 -0.0949589 0.4082483), wk = 0.0028902 k( 330) = ( 0.6052632 -0.1063540 0.4082483), wk = 0.0028902 k( 331) = ( 0.5986842 -0.1177491 0.4082483), wk = 0.0028902 k( 332) = ( 0.5921053 -0.1291441 0.4082483), wk = 0.0028902 k( 333) = ( 0.5855263 -0.1405392 0.4082483), wk = 0.0028902 k( 334) = ( 0.5789474 -0.1519343 0.4082483), wk = 0.0028902 k( 335) = ( 0.5723684 -0.1633294 0.4082483), wk = 0.0028902 k( 336) = ( 0.5657895 -0.1747244 0.4082483), wk = 0.0028902 k( 337) = ( 0.5592105 -0.1861195 0.4082483), wk = 0.0028902 k( 338) = ( 0.5526316 -0.1975146 0.4082483), wk = 0.0028902 k( 339) = ( 0.5460526 -0.2089096 0.4082483), wk = 0.0028902 k( 340) = ( 0.5394737 -0.2203047 0.4082483), wk = 0.0028902 k( 341) = ( 0.5328947 -0.2316998 0.4082483), wk = 0.0028902 k( 342) = ( 0.5263158 -0.2430948 0.4082483), wk = 0.0028902 k( 343) = ( 0.5197368 -0.2544899 0.4082483), wk = 0.0028902 k( 344) = ( 0.5131579 -0.2658850 0.4082483), wk = 0.0028902 k( 345) = ( 0.5065789 -0.2772801 0.4082483), wk = 0.0028902 k( 346) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028902 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028902 k( 2) = ( 0.0096154 -0.0000000 0.0096154), wk = 0.0028902 k( 3) = ( 0.0192308 -0.0000000 0.0192308), wk = 0.0028902 k( 4) = ( 0.0288462 -0.0000000 0.0288462), wk = 0.0028902 k( 5) = ( 0.0384615 -0.0000000 0.0384615), wk = 0.0028902 k( 6) = ( 0.0480769 -0.0000000 0.0480769), wk = 0.0028902 k( 7) = ( 0.0576923 0.0000000 0.0576923), wk = 0.0028902 k( 8) = ( 0.0673077 -0.0000000 0.0673077), wk = 0.0028902 k( 9) = ( 0.0769231 -0.0000000 0.0769231), wk = 0.0028902 k( 10) = ( 0.0865385 0.0000000 0.0865385), wk = 0.0028902 k( 11) = ( 0.0961538 -0.0000000 0.0961539), wk = 0.0028902 k( 12) = ( 0.1057692 0.0000000 0.1057692), wk = 0.0028902 k( 13) = ( 0.1153846 0.0000000 0.1153846), wk = 0.0028902 k( 14) = ( 0.1250000 0.0000000 0.1250000), wk = 0.0028902 k( 15) = ( 0.1346154 -0.0000000 0.1346154), wk = 0.0028902 k( 16) = ( 0.1442308 -0.0000000 0.1442308), wk = 0.0028902 k( 17) = ( 0.1538461 -0.0000000 0.1538462), wk = 0.0028902 k( 18) = ( 0.1634615 -0.0000000 0.1634615), wk = 0.0028902 k( 19) = ( 0.1730769 0.0000000 0.1730769), wk = 0.0028902 k( 20) = ( 0.1826923 -0.0000000 0.1826923), wk = 0.0028902 k( 21) = ( 0.1923077 -0.0000000 0.1923077), wk = 0.0028902 k( 22) = ( 0.2019231 -0.0000000 0.2019231), wk = 0.0028902 k( 23) = ( 0.2115385 0.0000000 0.2115385), wk = 0.0028902 k( 24) = ( 0.2211539 -0.0000000 0.2211539), wk = 0.0028902 k( 25) = ( 0.2307692 -0.0000000 0.2307692), wk = 0.0028902 k( 26) = ( 0.2403846 -0.0000000 0.2403846), wk = 0.0028902 k( 27) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0028902 k( 28) = ( 0.2596154 -0.0000000 0.2596154), wk = 0.0028902 k( 29) = ( 0.2692308 0.0000000 0.2692308), wk = 0.0028902 k( 30) = ( 0.2788462 -0.0000000 0.2788462), wk = 0.0028902 k( 31) = ( 0.2884615 -0.0000000 0.2884615), wk = 0.0028902 k( 32) = ( 0.2980769 -0.0000000 0.2980769), wk = 0.0028902 k( 33) = ( 0.3076923 -0.0000000 0.3076923), wk = 0.0028902 k( 34) = ( 0.3173077 -0.0000000 0.3173077), wk = 0.0028902 k( 35) = ( 0.3269231 -0.0000000 0.3269231), wk = 0.0028902 k( 36) = ( 0.3365385 -0.0000000 0.3365385), wk = 0.0028902 k( 37) = ( 0.3461538 -0.0000000 0.3461538), wk = 0.0028902 k( 38) = ( 0.3557692 -0.0000000 0.3557692), wk = 0.0028902 k( 39) = ( 0.3653846 -0.0000000 0.3653846), wk = 0.0028902 k( 40) = ( 0.3750000 -0.0000000 0.3750000), wk = 0.0028902 k( 41) = ( 0.3846154 -0.0000000 0.3846154), wk = 0.0028902 k( 42) = ( 0.3942308 -0.0000000 0.3942308), wk = 0.0028902 k( 43) = ( 0.4038462 -0.0000000 0.4038462), wk = 0.0028902 k( 44) = ( 0.4134615 -0.0000000 0.4134615), wk = 0.0028902 k( 45) = ( 0.4230769 0.0000000 0.4230769), wk = 0.0028902 k( 46) = ( 0.4326923 0.0000000 0.4326923), wk = 0.0028902 k( 47) = ( 0.4423077 -0.0000000 0.4423077), wk = 0.0028902 k( 48) = ( 0.4519231 -0.0000000 0.4519231), wk = 0.0028902 k( 49) = ( 0.4615385 -0.0000000 0.4615385), wk = 0.0028902 k( 50) = ( 0.4711538 -0.0000000 0.4711538), wk = 0.0028902 k( 51) = ( 0.4807692 -0.0000000 0.4807692), wk = 0.0028902 k( 52) = ( 0.4903846 -0.0000000 0.4903846), wk = 0.0028902 k( 53) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028902 k( 54) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028902 k( 55) = ( 0.5000000 0.0096154 0.5096154), wk = 0.0028902 k( 56) = ( 0.5000000 0.0192308 0.5192308), wk = 0.0028902 k( 57) = ( 0.5000000 0.0288461 0.5288462), wk = 0.0028902 k( 58) = ( 0.5000000 0.0384615 0.5384615), wk = 0.0028902 k( 59) = ( 0.5000000 0.0480769 0.5480769), wk = 0.0028902 k( 60) = ( 0.5000000 0.0576923 0.5576923), wk = 0.0028902 k( 61) = ( 0.5000000 0.0673077 0.5673077), wk = 0.0028902 k( 62) = ( 0.5000000 0.0769231 0.5769231), wk = 0.0028902 k( 63) = ( 0.5000000 0.0865385 0.5865385), wk = 0.0028902 k( 64) = ( 0.5000000 0.0961538 0.5961538), wk = 0.0028902 k( 65) = ( 0.5000000 0.1057692 0.6057692), wk = 0.0028902 k( 66) = ( 0.5000000 0.1153846 0.6153846), wk = 0.0028902 k( 67) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0028902 k( 68) = ( 0.5000000 0.1346154 0.6346154), wk = 0.0028902 k( 69) = ( 0.5000000 0.1442308 0.6442308), wk = 0.0028902 k( 70) = ( 0.5000000 0.1538461 0.6538462), wk = 0.0028902 k( 71) = ( 0.5000000 0.1634615 0.6634615), wk = 0.0028902 k( 72) = ( 0.5000000 0.1730769 0.6730769), wk = 0.0028902 k( 73) = ( 0.5000000 0.1826923 0.6826923), wk = 0.0028902 k( 74) = ( 0.5000000 0.1923077 0.6923077), wk = 0.0028902 k( 75) = ( 0.5000000 0.2019231 0.7019231), wk = 0.0028902 k( 76) = ( 0.5000000 0.2115385 0.7115385), wk = 0.0028902 k( 77) = ( 0.5000000 0.2211538 0.7211538), wk = 0.0028902 k( 78) = ( 0.5000000 0.2307692 0.7307692), wk = 0.0028902 k( 79) = ( 0.5000000 0.2403846 0.7403846), wk = 0.0028902 k( 80) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028902 k( 81) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028902 k( 82) = ( 0.4934211 0.2565789 0.7500000), wk = 0.0028902 k( 83) = ( 0.4868421 0.2631579 0.7500000), wk = 0.0028902 k( 84) = ( 0.4802632 0.2697368 0.7500000), wk = 0.0028902 k( 85) = ( 0.4736842 0.2763158 0.7500000), wk = 0.0028902 k( 86) = ( 0.4671053 0.2828947 0.7500000), wk = 0.0028902 k( 87) = ( 0.4605263 0.2894737 0.7500000), wk = 0.0028902 k( 88) = ( 0.4539474 0.2960526 0.7500000), wk = 0.0028902 k( 89) = ( 0.4473684 0.3026316 0.7500000), wk = 0.0028902 k( 90) = ( 0.4407895 0.3092105 0.7500000), wk = 0.0028902 k( 91) = ( 0.4342105 0.3157895 0.7500000), wk = 0.0028902 k( 92) = ( 0.4276316 0.3223684 0.7500000), wk = 0.0028902 k( 93) = ( 0.4210526 0.3289474 0.7500000), wk = 0.0028902 k( 94) = ( 0.4144737 0.3355263 0.7500000), wk = 0.0028902 k( 95) = ( 0.4078947 0.3421053 0.7500000), wk = 0.0028902 k( 96) = ( 0.4013158 0.3486842 0.7500000), wk = 0.0028902 k( 97) = ( 0.3947368 0.3552632 0.7500000), wk = 0.0028902 k( 98) = ( 0.3881579 0.3618421 0.7500000), wk = 0.0028902 k( 99) = ( 0.3815789 0.3684210 0.7500000), wk = 0.0028902 k( 100) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028902 k( 101) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028902 k( 102) = ( 0.3681818 0.3681818 0.7363636), wk = 0.0028902 k( 103) = ( 0.3613636 0.3613636 0.7227273), wk = 0.0028902 k( 104) = ( 0.3545454 0.3545454 0.7090909), wk = 0.0028902 k( 105) = ( 0.3477273 0.3477273 0.6954546), wk = 0.0028902 k( 106) = ( 0.3409091 0.3409091 0.6818182), wk = 0.0028902 k( 107) = ( 0.3340909 0.3340909 0.6681818), wk = 0.0028902 k( 108) = ( 0.3272727 0.3272727 0.6545454), wk = 0.0028902 k( 109) = ( 0.3204546 0.3204545 0.6409091), wk = 0.0028902 k( 110) = ( 0.3136364 0.3136364 0.6272727), wk = 0.0028902 k( 111) = ( 0.3068182 0.3068182 0.6136364), wk = 0.0028902 k( 112) = ( 0.3000000 0.3000000 0.6000000), wk = 0.0028902 k( 113) = ( 0.2931818 0.2931818 0.5863636), wk = 0.0028902 k( 114) = ( 0.2863636 0.2863636 0.5727273), wk = 0.0028902 k( 115) = ( 0.2795454 0.2795454 0.5590909), wk = 0.0028902 k( 116) = ( 0.2727273 0.2727273 0.5454545), wk = 0.0028902 k( 117) = ( 0.2659091 0.2659091 0.5318182), wk = 0.0028902 k( 118) = ( 0.2590909 0.2590909 0.5181818), wk = 0.0028902 k( 119) = ( 0.2522727 0.2522727 0.5045454), wk = 0.0028902 k( 120) = ( 0.2454545 0.2454545 0.4909091), wk = 0.0028902 k( 121) = ( 0.2386364 0.2386364 0.4772727), wk = 0.0028902 k( 122) = ( 0.2318182 0.2318182 0.4636364), wk = 0.0028902 k( 123) = ( 0.2250000 0.2250000 0.4500000), wk = 0.0028902 k( 124) = ( 0.2181818 0.2181818 0.4363636), wk = 0.0028902 k( 125) = ( 0.2113636 0.2113636 0.4227273), wk = 0.0028902 k( 126) = ( 0.2045454 0.2045454 0.4090909), wk = 0.0028902 k( 127) = ( 0.1977273 0.1977273 0.3954546), wk = 0.0028902 k( 128) = ( 0.1909091 0.1909091 0.3818182), wk = 0.0028902 k( 129) = ( 0.1840909 0.1840909 0.3681818), wk = 0.0028902 k( 130) = ( 0.1772727 0.1772727 0.3545454), wk = 0.0028902 k( 131) = ( 0.1704546 0.1704545 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 0.0545455 0.1090909), wk = 0.0028902 k( 149) = ( 0.0477273 0.0477273 0.0954545), wk = 0.0028902 k( 150) = ( 0.0409091 0.0409091 0.0818182), wk = 0.0028902 k( 151) = ( 0.0340909 0.0340909 0.0681818), wk = 0.0028902 k( 152) = ( 0.0272727 0.0272727 0.0545455), wk = 0.0028902 k( 153) = ( 0.0204545 0.0204545 0.0409091), wk = 0.0028902 k( 154) = ( 0.0136364 0.0136364 0.0272727), wk = 0.0028902 k( 155) = ( 0.0068182 0.0068182 0.0136364), wk = 0.0028902 k( 156) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028902 k( 157) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028902 k( 158) = ( 0.0111111 0.0111111 0.0111111), wk = 0.0028902 k( 159) = ( 0.0222222 0.0222222 0.0222222), wk = 0.0028902 k( 160) = ( 0.0333333 0.0333333 0.0333333), wk = 0.0028902 k( 161) = ( 0.0444444 0.0444444 0.0444444), wk = 0.0028902 k( 162) = ( 0.0555556 0.0555556 0.0555556), wk = 0.0028902 k( 163) = ( 0.0666667 0.0666667 0.0666667), wk = 0.0028902 k( 164) = ( 0.0777778 0.0777778 0.0777778), wk = 0.0028902 k( 165) = ( 0.0888889 0.0888889 0.0888889), wk = 0.0028902 k( 166) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0028902 k( 167) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0028902 k( 168) = ( 0.1222222 0.1222222 0.1222222), wk = 0.0028902 k( 169) = ( 0.1333333 0.1333333 0.1333333), wk = 0.0028902 k( 170) = ( 0.1444444 0.1444444 0.1444444), wk = 0.0028902 k( 171) = ( 0.1555556 0.1555556 0.1555556), wk = 0.0028902 k( 172) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0028902 k( 173) = ( 0.1777778 0.1777778 0.1777778), wk = 0.0028902 k( 174) = ( 0.1888889 0.1888889 0.1888889), wk = 0.0028902 k( 175) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0028902 k( 176) = ( 0.2111111 0.2111111 0.2111111), wk = 0.0028902 k( 177) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0028902 k( 178) = ( 0.2333333 0.2333333 0.2333333), wk = 0.0028902 k( 179) = ( 0.2444444 0.2444444 0.2444444), wk = 0.0028902 k( 180) = ( 0.2555556 0.2555556 0.2555556), wk = 0.0028902 k( 181) = ( 0.2666667 0.2666667 0.2666667), wk = 0.0028902 k( 182) = ( 0.2777778 0.2777778 0.2777778), wk = 0.0028902 k( 183) = ( 0.2888889 0.2888889 0.2888889), wk = 0.0028902 k( 184) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0028902 k( 185) = ( 0.3111111 0.3111111 0.3111111), wk = 0.0028902 k( 186) = ( 0.3222222 0.3222222 0.3222222), wk = 0.0028902 k( 187) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0028902 k( 188) = ( 0.3444444 0.3444444 0.3444444), wk = 0.0028902 k( 189) = ( 0.3555556 0.3555556 0.3555556), wk = 0.0028902 k( 190) = ( 0.3666667 0.3666667 0.3666667), wk = 0.0028902 k( 191) = ( 0.3777778 0.3777778 0.3777778), wk = 0.0028902 k( 192) = ( 0.3888889 0.3888889 0.3888889), wk = 0.0028902 k( 193) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0028902 k( 194) = ( 0.4111111 0.4111111 0.4111111), wk = 0.0028902 k( 195) = ( 0.4222222 0.4222222 0.4222222), wk = 0.0028902 k( 196) = ( 0.4333333 0.4333333 0.4333333), wk = 0.0028902 k( 197) = ( 0.4444444 0.4444444 0.4444444), wk = 0.0028902 k( 198) = ( 0.4555556 0.4555556 0.4555556), wk = 0.0028902 k( 199) = ( 0.4666667 0.4666667 0.4666667), wk = 0.0028902 k( 200) = ( 0.4777778 0.4777778 0.4777778), wk = 0.0028902 k( 201) = ( 0.4888889 0.4888889 0.4888889), wk = 0.0028902 k( 202) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028902 k( 203) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028902 k( 204) = ( 0.5039062 0.4921875 0.5039062), wk = 0.0028902 k( 205) = ( 0.5078125 0.4843750 0.5078125), wk = 0.0028902 k( 206) = ( 0.5117188 0.4765625 0.5117188), wk = 0.0028902 k( 207) = ( 0.5156250 0.4687500 0.5156250), wk = 0.0028902 k( 208) = ( 0.5195312 0.4609375 0.5195312), wk = 0.0028902 k( 209) = ( 0.5234375 0.4531250 0.5234375), wk = 0.0028902 k( 210) = ( 0.5273438 0.4453125 0.5273438), wk = 0.0028902 k( 211) = ( 0.5312500 0.4375000 0.5312500), wk = 0.0028902 k( 212) = ( 0.5351562 0.4296875 0.5351562), wk = 0.0028902 k( 213) = ( 0.5390625 0.4218750 0.5390625), wk = 0.0028902 k( 214) = ( 0.5429688 0.4140625 0.5429688), wk = 0.0028902 k( 215) = ( 0.5468750 0.4062500 0.5468750), wk = 0.0028902 k( 216) = ( 0.5507812 0.3984375 0.5507812), wk = 0.0028902 k( 217) = ( 0.5546875 0.3906250 0.5546875), wk = 0.0028902 k( 218) = ( 0.5585938 0.3828125 0.5585938), wk = 0.0028902 k( 219) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0028902 k( 220) = ( 0.5664062 0.3671875 0.5664062), wk = 0.0028902 k( 221) = ( 0.5703125 0.3593750 0.5703125), wk = 0.0028902 k( 222) = ( 0.5742188 0.3515625 0.5742188), wk = 0.0028902 k( 223) = ( 0.5781250 0.3437500 0.5781250), wk = 0.0028902 k( 224) = ( 0.5820312 0.3359375 0.5820312), wk = 0.0028902 k( 225) = ( 0.5859375 0.3281250 0.5859375), wk = 0.0028902 k( 226) = ( 0.5898438 0.3203125 0.5898438), wk = 0.0028902 k( 227) = ( 0.5937500 0.3125000 0.5937500), wk = 0.0028902 k( 228) = ( 0.5976562 0.3046875 0.5976562), wk = 0.0028902 k( 229) = ( 0.6015625 0.2968750 0.6015625), wk = 0.0028902 k( 230) = ( 0.6054688 0.2890625 0.6054688), wk = 0.0028902 k( 231) = ( 0.6093750 0.2812500 0.6093750), wk = 0.0028902 k( 232) = ( 0.6132812 0.2734375 0.6132812), wk = 0.0028902 k( 233) = ( 0.6171875 0.2656250 0.6171875), wk = 0.0028902 k( 234) = ( 0.6210938 0.2578125 0.6210938), wk = 0.0028902 k( 235) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028902 k( 236) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028902 k( 237) = ( 0.6184211 0.2500000 0.6315789), wk = 0.0028902 k( 238) = ( 0.6118421 0.2500000 0.6381579), wk = 0.0028902 k( 239) = ( 0.6052632 0.2500000 0.6447368), wk = 0.0028902 k( 240) = ( 0.5986842 0.2500000 0.6513158), wk = 0.0028902 k( 241) = ( 0.5921053 0.2500000 0.6578947), wk = 0.0028902 k( 242) = ( 0.5855263 0.2500000 0.6644737), wk = 0.0028902 k( 243) = ( 0.5789474 0.2500000 0.6710526), wk = 0.0028902 k( 244) = ( 0.5723684 0.2500000 0.6776316), wk = 0.0028902 k( 245) = ( 0.5657895 0.2500000 0.6842105), wk = 0.0028902 k( 246) = ( 0.5592105 0.2500000 0.6907895), wk = 0.0028902 k( 247) = ( 0.5526316 0.2500000 0.6973684), wk = 0.0028902 k( 248) = ( 0.5460526 0.2500000 0.7039474), wk = 0.0028902 k( 249) = ( 0.5394737 0.2500000 0.7105263), wk = 0.0028902 k( 250) = ( 0.5328947 0.2500000 0.7171053), wk = 0.0028902 k( 251) = ( 0.5263158 0.2500000 0.7236842), wk = 0.0028902 k( 252) = ( 0.5197368 0.2500000 0.7302632), wk = 0.0028902 k( 253) = ( 0.5131579 0.2500000 0.7368421), wk = 0.0028902 k( 254) = ( 0.5065789 0.2500000 0.7434211), wk = 0.0028902 k( 255) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028902 k( 256) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028902 k( 257) = ( 0.5000000 0.2567568 0.7432432), wk = 0.0028902 k( 258) = ( 0.5000000 0.2635135 0.7364865), wk = 0.0028902 k( 259) = ( 0.5000000 0.2702703 0.7297297), wk = 0.0028902 k( 260) = ( 0.5000000 0.2770270 0.7229730), wk = 0.0028902 k( 261) = ( 0.5000000 0.2837838 0.7162162), wk = 0.0028902 k( 262) = ( 0.5000000 0.2905405 0.7094595), wk = 0.0028902 k( 263) = ( 0.5000000 0.2972973 0.7027027), wk = 0.0028902 k( 264) = ( 0.5000000 0.3040541 0.6959460), wk = 0.0028902 k( 265) = ( 0.5000000 0.3108108 0.6891892), wk = 0.0028902 k( 266) = ( 0.5000000 0.3175676 0.6824324), wk = 0.0028902 k( 267) = ( 0.5000000 0.3243243 0.6756757), wk = 0.0028902 k( 268) = ( 0.5000000 0.3310811 0.6689189), wk = 0.0028902 k( 269) = ( 0.5000000 0.3378378 0.6621622), wk = 0.0028902 k( 270) = ( 0.5000000 0.3445946 0.6554054), wk = 0.0028902 k( 271) = ( 0.5000000 0.3513514 0.6486487), wk = 0.0028902 k( 272) = ( 0.5000000 0.3581081 0.6418919), wk = 0.0028902 k( 273) = ( 0.5000000 0.3648649 0.6351351), wk = 0.0028902 k( 274) = ( 0.5000000 0.3716216 0.6283784), wk = 0.0028902 k( 275) = ( 0.5000000 0.3783784 0.6216216), wk = 0.0028902 k( 276) = ( 0.5000000 0.3851351 0.6148649), wk = 0.0028902 k( 277) = ( 0.5000000 0.3918919 0.6081081), wk = 0.0028902 k( 278) = ( 0.5000000 0.3986486 0.6013513), wk = 0.0028902 k( 279) = ( 0.5000000 0.4054054 0.5945946), wk = 0.0028902 k( 280) = ( 0.5000000 0.4121622 0.5878378), wk = 0.0028902 k( 281) = ( 0.5000000 0.4189189 0.5810811), wk = 0.0028902 k( 282) = ( 0.5000000 0.4256757 0.5743243), wk = 0.0028902 k( 283) = ( 0.5000000 0.4324324 0.5675676), wk = 0.0028902 k( 284) = ( 0.5000000 0.4391892 0.5608108), wk = 0.0028902 k( 285) = ( 0.5000000 0.4459459 0.5540540), wk = 0.0028902 k( 286) = ( 0.5000000 0.4527027 0.5472973), wk = 0.0028902 k( 287) = ( 0.5000000 0.4594595 0.5405405), wk = 0.0028902 k( 288) = ( 0.5000000 0.4662162 0.5337838), wk = 0.0028902 k( 289) = ( 0.5000000 0.4729730 0.5270270), wk = 0.0028902 k( 290) = ( 0.5000000 0.4797297 0.5202703), wk = 0.0028902 k( 291) = ( 0.5000000 0.4864865 0.5135135), wk = 0.0028902 k( 292) = ( 0.5000000 0.4932432 0.5067568), wk = 0.0028902 k( 293) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028902 k( 294) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028902 k( 295) = ( 0.4960938 0.4960937 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 0.4023438 0.6953125), wk = 0.0028902 k( 320) = ( 0.3984375 0.3984375 0.7031250), wk = 0.0028902 k( 321) = ( 0.3945312 0.3945312 0.7109375), wk = 0.0028902 k( 322) = ( 0.3906250 0.3906250 0.7187500), wk = 0.0028902 k( 323) = ( 0.3867188 0.3867188 0.7265625), wk = 0.0028902 k( 324) = ( 0.3828125 0.3828125 0.7343750), wk = 0.0028902 k( 325) = ( 0.3789062 0.3789062 0.7421875), wk = 0.0028902 k( 326) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028902 k( 327) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028902 k( 328) = ( 0.6184211 0.2368421 0.6184211), wk = 0.0028902 k( 329) = ( 0.6118421 0.2236842 0.6118421), wk = 0.0028902 k( 330) = ( 0.6052632 0.2105263 0.6052632), wk = 0.0028902 k( 331) = ( 0.5986842 0.1973684 0.5986842), wk = 0.0028902 k( 332) = ( 0.5921053 0.1842105 0.5921053), wk = 0.0028902 k( 333) = ( 0.5855263 0.1710526 0.5855263), wk = 0.0028902 k( 334) = ( 0.5789474 0.1578947 0.5789474), wk = 0.0028902 k( 335) = ( 0.5723684 0.1447368 0.5723684), wk = 0.0028902 k( 336) = ( 0.5657895 0.1315790 0.5657895), wk = 0.0028902 k( 337) = ( 0.5592105 0.1184210 0.5592105), wk = 0.0028902 k( 338) = ( 0.5526316 0.1052632 0.5526316), wk = 0.0028902 k( 339) = ( 0.5460526 0.0921053 0.5460526), wk = 0.0028902 k( 340) = ( 0.5394737 0.0789474 0.5394737), wk = 0.0028902 k( 341) = ( 0.5328947 0.0657895 0.5328947), wk = 0.0028902 k( 342) = ( 0.5263158 0.0526316 0.5263158), wk = 0.0028902 k( 343) = ( 0.5197368 0.0394737 0.5197368), wk = 0.0028902 k( 344) = ( 0.5131579 0.0263158 0.5131579), wk = 0.0028902 k( 345) = ( 0.5065789 0.0131579 0.5065789), wk = 0.0028902 k( 346) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028902 Dense grid: 53977 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 382, 28) NL pseudopotentials 0.24 Mb ( 191, 82) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1498) G-vector shells 0.00 Mb ( 402) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.65 Mb ( 382, 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 : ./LiGaSi.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 2.8 secs Computing kpt #: 2 total cpu time spent up to now is 3.1 secs Computing kpt #: 3 total cpu time spent up to now is 3.4 secs Computing kpt #: 4 total cpu time spent up to now is 3.7 secs Computing kpt #: 5 total cpu time spent up to now is 4.1 secs Computing kpt #: 6 total cpu time spent up to now is 4.4 secs Computing kpt #: 7 total cpu time spent up to now is 4.7 secs Computing kpt #: 8 total cpu time spent up to now is 5.1 secs Computing kpt #: 9 total cpu time spent up to now is 5.4 secs Computing kpt #: 10 total cpu time spent up to now is 5.7 secs Computing kpt #: 11 total cpu time spent up to now is 6.0 secs Computing kpt #: 12 total cpu time spent up to now is 6.3 secs Computing kpt #: 13 total cpu time spent up to now is 6.6 secs Computing kpt #: 14 total cpu time spent up to now is 6.9 secs Computing kpt #: 15 total cpu time spent up to now is 7.2 secs Computing kpt #: 16 total cpu time spent up to now is 7.5 secs Computing kpt #: 17 total cpu time spent up to now is 7.9 secs Computing kpt #: 18 total cpu time spent up to now is 8.2 secs Computing kpt #: 19 total cpu time spent up to now is 8.5 secs Computing kpt #: 20 total cpu time spent up to now is 9.0 secs Computing kpt #: 21 total cpu time spent up to now is 9.3 secs Computing kpt #: 22 total cpu time spent up to now is 9.7 secs Computing kpt #: 23 total cpu time spent up to now is 10.0 secs Computing kpt #: 24 total cpu time spent up to now is 10.4 secs Computing kpt #: 25 total cpu time spent up to now is 10.8 secs Computing kpt #: 26 total cpu time spent up to now is 11.2 secs Computing kpt #: 27 total cpu time spent up to now is 11.5 secs Computing kpt #: 28 total cpu time spent up to now is 11.9 secs Computing kpt #: 29 total cpu time spent up to now is 12.2 secs Computing kpt #: 30 total cpu time spent up to now is 12.5 secs Computing kpt #: 31 total cpu time spent up to now is 12.9 secs Computing kpt #: 32 total cpu time spent up to now is 13.3 secs Computing kpt #: 33 total cpu time spent up to now is 13.6 secs Computing kpt #: 34 total cpu time spent up to now is 13.9 secs Computing kpt #: 35 total cpu time spent up to now is 14.3 secs Computing kpt #: 36 total cpu time spent up to now is 14.6 secs Computing kpt #: 37 total cpu time spent up to now is 15.0 secs Computing kpt #: 38 total cpu time spent up to now is 15.3 secs Computing kpt #: 39 total cpu time spent up to now is 15.7 secs Computing kpt #: 40 total cpu time spent up to now is 16.0 secs Computing kpt #: 41 total cpu time spent up to now is 16.4 secs Computing kpt #: 42 total cpu time spent up to now is 16.7 secs Computing kpt #: 43 total cpu time spent up to now is 17.0 secs Computing kpt #: 44 total cpu time spent up to now is 17.4 secs Computing kpt #: 45 total cpu time spent up to now is 17.8 secs Computing kpt #: 46 total cpu time spent up to now is 18.1 secs Computing kpt #: 47 total cpu time spent up to now is 18.4 secs Computing kpt #: 48 total cpu time spent up to now is 18.7 secs Computing kpt #: 49 total cpu time spent up to now is 19.1 secs Computing kpt #: 50 total cpu time spent up to now is 19.4 secs Computing kpt #: 51 total cpu time spent up to now is 19.8 secs Computing kpt #: 52 total cpu time spent up to now is 20.1 secs Computing kpt #: 53 total cpu time spent up to now is 20.4 secs Computing kpt #: 54 total cpu time spent up to now is 20.7 secs Computing kpt #: 55 total cpu time spent up to now is 21.1 secs Computing kpt #: 56 total cpu time spent up to now is 21.4 secs Computing kpt #: 57 total cpu time spent up to now is 21.8 secs Computing kpt #: 58 total cpu time spent up to now is 22.2 secs Computing kpt #: 59 total cpu time spent up to now is 22.5 secs Computing kpt #: 60 total cpu time spent up to now is 22.8 secs Computing kpt #: 61 total cpu time spent up to now is 23.2 secs Computing kpt #: 62 total cpu time spent up to now is 23.5 secs Computing kpt #: 63 total cpu time spent up to now is 23.9 secs Computing kpt #: 64 total cpu time spent up to now is 24.3 secs Computing kpt #: 65 total cpu time spent up to now is 24.6 secs Computing kpt #: 66 total cpu time spent up to now is 25.0 secs Computing kpt #: 67 total cpu time spent up to now is 25.3 secs Computing kpt #: 68 total cpu time spent up to now is 25.7 secs Computing kpt #: 69 total cpu time spent up to now is 26.0 secs Computing kpt #: 70 total cpu time spent up to now is 26.4 secs Computing kpt #: 71 total cpu time spent up to now is 26.7 secs Computing kpt #: 72 total cpu time spent up to now is 27.0 secs Computing kpt #: 73 total cpu time spent up to now is 27.4 secs Computing kpt #: 74 total cpu time spent up to now is 27.7 secs Computing kpt #: 75 total cpu time spent up to now is 28.1 secs Computing kpt #: 76 total cpu time spent up to now is 28.4 secs Computing kpt #: 77 total cpu time spent up to now is 28.8 secs Computing kpt #: 78 total cpu time spent up to now is 29.1 secs Computing kpt #: 79 total cpu time spent up to now is 29.4 secs Computing kpt #: 80 total cpu time spent up to now is 29.7 secs Computing kpt #: 81 total cpu time spent up to now is 30.0 secs Computing kpt #: 82 total cpu time spent up to now is 30.3 secs Computing kpt #: 83 total cpu time spent up to now is 30.6 secs Computing kpt #: 84 total cpu time spent up to now is 31.1 secs Computing kpt #: 85 total cpu time spent up to now is 31.4 secs Computing kpt #: 86 total cpu time spent up to now is 31.7 secs Computing kpt #: 87 total cpu time spent up to now is 32.1 secs Computing kpt #: 88 total cpu time spent up to now is 32.4 secs Computing kpt #: 89 total cpu time spent up to now is 32.8 secs Computing kpt #: 90 total cpu time spent up to now is 33.2 secs Computing kpt #: 91 total cpu time spent up to now is 33.5 secs Computing kpt #: 92 total cpu time spent up to now is 33.9 secs Computing kpt #: 93 total cpu time spent up to now is 34.2 secs Computing kpt #: 94 total cpu time spent up to now is 34.5 secs Computing kpt #: 95 total cpu time spent up to now is 34.9 secs Computing kpt #: 96 total cpu time spent up to now is 35.2 secs Computing kpt #: 97 total cpu time spent up to now is 35.6 secs Computing kpt #: 98 total cpu time spent up to now is 36.0 secs Computing kpt #: 99 total cpu time spent up to now is 36.4 secs Computing kpt #: 100 total cpu time spent up to now is 36.8 secs Computing kpt #: 101 total cpu time spent up to now is 37.1 secs Computing kpt #: 102 total cpu time spent up to now is 37.5 secs Computing kpt #: 103 total cpu time spent up to now is 37.9 secs Computing kpt #: 104 total cpu time spent up to now is 38.3 secs Computing kpt #: 105 total cpu time spent up to now is 38.6 secs Computing kpt #: 106 total cpu time spent up to now is 39.0 secs Computing kpt #: 107 total cpu time spent up to now is 39.4 secs Computing kpt #: 108 total cpu time spent up to now is 39.8 secs Computing kpt #: 109 total cpu time spent up to now is 40.2 secs Computing kpt #: 110 total cpu time spent up to now is 40.6 secs Computing kpt #: 111 total cpu time spent up to now is 40.9 secs Computing kpt #: 112 total cpu time spent up to now is 41.2 secs Computing kpt #: 113 total cpu time spent up to now is 41.6 secs Computing kpt #: 114 total cpu time spent up to now is 42.0 secs Computing kpt #: 115 total cpu time spent up to now is 42.3 secs Computing kpt #: 116 total cpu time spent up to now is 42.7 secs Computing kpt #: 117 total cpu time spent up to now is 43.0 secs Computing kpt #: 118 total cpu time spent up to now is 43.4 secs Computing kpt #: 119 total cpu time spent up to now is 43.8 secs Computing kpt #: 120 total cpu time spent up to now is 44.2 secs Computing kpt #: 121 total cpu time spent up to now is 44.5 secs Computing kpt #: 122 total cpu time spent up to now is 44.9 secs Computing kpt #: 123 total cpu time spent up to now is 45.3 secs Computing kpt #: 124 total cpu time spent up to now is 45.7 secs Computing kpt #: 125 total cpu time spent up to now is 46.0 secs Computing kpt #: 126 total cpu time spent up to now is 46.4 secs Computing kpt #: 127 total cpu time spent up to now is 46.9 secs Computing kpt #: 128 total cpu time spent up to now is 47.2 secs Computing kpt #: 129 total cpu time spent up to now is 47.6 secs Computing kpt #: 130 total cpu time spent up to now is 47.9 secs Computing kpt #: 131 total cpu time spent up to now is 48.2 secs Computing kpt #: 132 total cpu time spent up to now is 48.6 secs Computing kpt #: 133 total cpu time spent up to now is 49.0 secs Computing kpt #: 134 total cpu time spent up to now is 49.3 secs Computing kpt #: 135 total cpu time spent up to now is 49.7 secs Computing kpt #: 136 total cpu time spent up to now is 50.1 secs Computing kpt #: 137 total cpu time spent up to now is 50.4 secs Computing kpt #: 138 total cpu time spent up to now is 50.8 secs Computing kpt #: 139 total cpu time spent up to now is 51.1 secs Computing kpt #: 140 total cpu time spent up to now is 51.4 secs Computing kpt #: 141 total cpu time spent up to now is 51.7 secs Computing kpt #: 142 total cpu time spent up to now is 52.1 secs Computing kpt #: 143 total cpu time spent up to now is 52.4 secs Computing kpt #: 144 total cpu time spent up to now is 52.8 secs Computing kpt #: 145 total cpu time spent up to now is 53.1 secs Computing kpt #: 146 total cpu time spent up to now is 53.4 secs Computing kpt #: 147 total cpu time spent up to now is 53.8 secs Computing kpt #: 148 total cpu time spent up to now is 54.1 secs Computing kpt #: 149 total cpu time spent up to now is 54.4 secs Computing kpt #: 150 total cpu time spent up to now is 54.8 secs Computing kpt #: 151 total cpu time spent up to now is 55.1 secs Computing kpt #: 152 total cpu time spent up to now is 55.4 secs Computing kpt #: 153 total cpu time spent up to now is 55.7 secs Computing kpt #: 154 total cpu time spent up to now is 56.0 secs Computing kpt #: 155 total cpu time spent up to now is 56.3 secs Computing kpt #: 156 total cpu time spent up to now is 56.6 secs Computing kpt #: 157 total cpu time spent up to now is 56.9 secs Computing kpt #: 158 total cpu time spent up to now is 57.2 secs Computing kpt #: 159 total cpu time spent up to now is 57.5 secs Computing kpt #: 160 total cpu time spent up to now is 57.8 secs Computing kpt #: 161 total cpu time spent up to now is 58.1 secs Computing kpt #: 162 total cpu time spent up to now is 58.4 secs Computing kpt #: 163 total cpu time spent up to now is 58.7 secs Computing kpt #: 164 total cpu time spent up to now is 59.0 secs Computing kpt #: 165 total cpu time spent up to now is 59.3 secs Computing kpt #: 166 total cpu time spent up to now is 59.6 secs Computing kpt #: 167 total cpu time spent up to now is 60.0 secs Computing kpt #: 168 total cpu time spent up to now is 60.3 secs Computing kpt #: 169 total cpu time spent up to now is 60.6 secs Computing kpt #: 170 total cpu time spent up to now is 60.9 secs Computing kpt #: 171 total cpu time spent up to now is 61.2 secs Computing kpt #: 172 total cpu time spent up to now is 61.5 secs Computing kpt #: 173 total cpu time spent up to now is 61.9 secs Computing kpt #: 174 total cpu time spent up to now is 62.2 secs Computing kpt #: 175 total cpu time spent up to now is 62.6 secs Computing kpt #: 176 total cpu time spent up to now is 63.0 secs Computing kpt #: 177 total cpu time spent up to now is 63.3 secs Computing kpt #: 178 total cpu time spent up to now is 63.7 secs Computing kpt #: 179 total cpu time spent up to now is 64.1 secs Computing kpt #: 180 total cpu time spent up to now is 64.5 secs Computing kpt #: 181 total cpu time spent up to now is 64.8 secs Computing kpt #: 182 total cpu time spent up to now is 65.2 secs Computing kpt #: 183 total cpu time spent up to now is 65.5 secs Computing kpt #: 184 total cpu time spent up to now is 65.9 secs Computing kpt #: 185 total cpu time spent up to now is 66.3 secs Computing kpt #: 186 total cpu time spent up to now is 66.7 secs Computing kpt #: 187 total cpu time spent up to now is 67.0 secs Computing kpt #: 188 total cpu time spent up to now is 67.4 secs Computing kpt #: 189 total cpu time spent up to now is 67.8 secs Computing kpt #: 190 total cpu time spent up to now is 68.2 secs Computing kpt #: 191 total cpu time spent up to now is 68.6 secs Computing kpt #: 192 total cpu time spent up to now is 69.0 secs Computing kpt #: 193 total cpu time spent up to now is 69.4 secs Computing kpt #: 194 total cpu time spent up to now is 69.8 secs Computing kpt #: 195 total cpu time spent up to now is 70.2 secs Computing kpt #: 196 total cpu time spent up to now is 70.6 secs Computing kpt #: 197 total cpu time spent up to now is 70.9 secs Computing kpt #: 198 total cpu time spent up to now is 71.3 secs Computing kpt #: 199 total cpu time spent up to now is 71.7 secs Computing kpt #: 200 total cpu time spent up to now is 72.0 secs Computing kpt #: 201 total cpu time spent up to now is 72.4 secs Computing kpt #: 202 total cpu time spent up to now is 72.8 secs Computing kpt #: 203 total cpu time spent up to now is 73.1 secs Computing kpt #: 204 total cpu time spent up to now is 73.5 secs Computing kpt #: 205 total cpu time spent up to now is 74.0 secs Computing kpt #: 206 total cpu time spent up to now is 74.3 secs Computing kpt #: 207 total cpu time spent up to now is 74.7 secs Computing kpt #: 208 total cpu time spent up to now is 75.0 secs Computing kpt #: 209 total cpu time spent up to now is 75.4 secs Computing kpt #: 210 total cpu time spent up to now is 75.8 secs Computing kpt #: 211 total cpu time spent up to now is 76.1 secs Computing kpt #: 212 total cpu time spent up to now is 76.6 secs Computing kpt #: 213 total cpu time spent up to now is 77.0 secs Computing kpt #: 214 total cpu time spent up to now is 77.4 secs Computing kpt #: 215 total cpu time spent up to now is 77.7 secs Computing kpt #: 216 total cpu time spent up to now is 78.1 secs Computing kpt #: 217 total cpu time spent up to now is 78.4 secs Computing kpt #: 218 total cpu time spent up to now is 78.8 secs Computing kpt #: 219 total cpu time spent up to now is 79.2 secs Computing kpt #: 220 total cpu time spent up to now is 79.5 secs Computing kpt #: 221 total cpu time spent up to now is 79.9 secs Computing kpt #: 222 total cpu time spent up to now is 80.3 secs Computing kpt #: 223 total cpu time spent up to now is 80.6 secs Computing kpt #: 224 total cpu time spent up to now is 81.0 secs Computing kpt #: 225 total cpu time spent up to now is 81.3 secs Computing kpt #: 226 total cpu time spent up to now is 81.7 secs Computing kpt #: 227 total cpu time spent up to now is 82.0 secs Computing kpt #: 228 total cpu time spent up to now is 82.4 secs Computing kpt #: 229 total cpu time spent up to now is 82.8 secs Computing kpt #: 230 total cpu time spent up to now is 83.1 secs Computing kpt #: 231 total cpu time spent up to now is 83.5 secs Computing kpt #: 232 total cpu time spent up to now is 83.8 secs Computing kpt #: 233 total cpu time spent up to now is 84.2 secs Computing kpt #: 234 total cpu time spent up to now is 84.6 secs Computing kpt #: 235 total cpu time spent up to now is 85.0 secs Computing kpt #: 236 total cpu time spent up to now is 85.3 secs Computing kpt #: 237 total cpu time spent up to now is 85.7 secs Computing kpt #: 238 total cpu time spent up to now is 86.1 secs Computing kpt #: 239 total cpu time spent up to now is 86.5 secs Computing kpt #: 240 total cpu time spent up to now is 86.8 secs Computing kpt #: 241 total cpu time spent up to now is 87.2 secs Computing kpt #: 242 total cpu time spent up to now is 87.6 secs Computing kpt #: 243 total cpu time spent up to now is 88.0 secs Computing kpt #: 244 total cpu time spent up to now is 88.4 secs Computing kpt #: 245 total cpu time spent up to now is 88.7 secs Computing kpt #: 246 total cpu time spent up to now is 89.1 secs Computing kpt #: 247 total cpu time spent up to now is 89.4 secs Computing kpt #: 248 total cpu time spent up to now is 89.8 secs Computing kpt #: 249 total cpu time spent up to now is 90.1 secs Computing kpt #: 250 total cpu time spent up to now is 90.4 secs Computing kpt #: 251 total cpu time spent up to now is 90.8 secs Computing kpt #: 252 total cpu time spent up to now is 91.1 secs Computing kpt #: 253 total cpu time spent up to now is 91.5 secs Computing kpt #: 254 total cpu time spent up to now is 91.8 secs Computing kpt #: 255 total cpu time spent up to now is 92.1 secs Computing kpt #: 256 total cpu time spent up to now is 92.4 secs Computing kpt #: 257 total cpu time spent up to now is 92.8 secs Computing kpt #: 258 total cpu time spent up to now is 93.1 secs Computing kpt #: 259 total cpu time spent up to now is 93.5 secs Computing kpt #: 260 total cpu time spent up to now is 93.8 secs Computing kpt #: 261 total cpu time spent up to now is 94.1 secs Computing kpt #: 262 total cpu time spent up to now is 94.5 secs Computing kpt #: 263 total cpu time spent up to now is 94.8 secs Computing kpt #: 264 total cpu time spent up to now is 95.2 secs Computing kpt #: 265 total cpu time spent up to now is 95.5 secs Computing kpt #: 266 total cpu time spent up to now is 95.9 secs Computing kpt #: 267 total cpu time spent up to now is 96.2 secs Computing kpt #: 268 total cpu time spent up to now is 96.6 secs Computing kpt #: 269 total cpu time spent up to now is 97.0 secs Computing kpt #: 270 total cpu time spent up to now is 97.4 secs Computing kpt #: 271 total cpu time spent up to now is 97.8 secs Computing kpt #: 272 total cpu time spent up to now is 98.2 secs Computing kpt #: 273 total cpu time spent up to now is 98.6 secs Computing kpt #: 274 total cpu time spent up to now is 98.9 secs Computing kpt #: 275 total cpu time spent up to now is 99.4 secs Computing kpt #: 276 total cpu time spent up to now is 99.8 secs Computing kpt #: 277 total cpu time spent up to now is 100.1 secs Computing kpt #: 278 total cpu time spent up to now is 100.5 secs Computing kpt #: 279 total cpu time spent up to now is 100.8 secs Computing kpt #: 280 total cpu time spent up to now is 101.2 secs Computing kpt #: 281 total cpu time spent up to now is 101.6 secs Computing kpt #: 282 total cpu time spent up to now is 102.0 secs Computing kpt #: 283 total cpu time spent up to now is 102.5 secs Computing kpt #: 284 total cpu time spent up to now is 102.9 secs Computing kpt #: 285 total cpu time spent up to now is 103.3 secs Computing kpt #: 286 total cpu time spent up to now is 103.7 secs Computing kpt #: 287 total cpu time spent up to now is 104.0 secs Computing kpt #: 288 total cpu time spent up to now is 104.4 secs Computing kpt #: 289 total cpu time spent up to now is 104.8 secs Computing kpt #: 290 total cpu time spent up to now is 105.2 secs Computing kpt #: 291 total cpu time spent up to now is 105.5 secs Computing kpt #: 292 total cpu time spent up to now is 105.9 secs Computing kpt #: 293 total cpu time spent up to now is 106.2 secs Computing kpt #: 294 total cpu time spent up to now is 106.6 secs Computing kpt #: 295 total cpu time spent up to now is 107.0 secs Computing kpt #: 296 total cpu time spent up to now is 107.4 secs Computing kpt #: 297 total cpu time spent up to now is 107.7 secs Computing kpt #: 298 total cpu time spent up to now is 108.2 secs Computing kpt #: 299 total cpu time spent up to now is 108.6 secs Computing kpt #: 300 total cpu time spent up to now is 109.0 secs Computing kpt #: 301 total cpu time spent up to now is 109.4 secs Computing kpt #: 302 total cpu time spent up to now is 109.8 secs Computing kpt #: 303 total cpu time spent up to now is 110.2 secs Computing kpt #: 304 total cpu time spent up to now is 110.6 secs Computing kpt #: 305 total cpu time spent up to now is 111.1 secs Computing kpt #: 306 total cpu time spent up to now is 111.5 secs Computing kpt #: 307 total cpu time spent up to now is 111.8 secs Computing kpt #: 308 total cpu time spent up to now is 112.2 secs Computing kpt #: 309 total cpu time spent up to now is 112.6 secs Computing kpt #: 310 total cpu time spent up to now is 113.0 secs Computing kpt #: 311 total cpu time spent up to now is 113.4 secs Computing kpt #: 312 total cpu time spent up to now is 113.7 secs Computing kpt #: 313 total cpu time spent up to now is 114.0 secs Computing kpt #: 314 total cpu time spent up to now is 114.4 secs Computing kpt #: 315 total cpu time spent up to now is 114.7 secs Computing kpt #: 316 total cpu time spent up to now is 115.1 secs Computing kpt #: 317 total cpu time spent up to now is 115.4 secs Computing kpt #: 318 total cpu time spent up to now is 115.8 secs Computing kpt #: 319 total cpu time spent up to now is 116.2 secs Computing kpt #: 320 total cpu time spent up to now is 116.6 secs Computing kpt #: 321 total cpu time spent up to now is 116.9 secs Computing kpt #: 322 total cpu time spent up to now is 117.3 secs Computing kpt #: 323 total cpu time spent up to now is 117.6 secs Computing kpt #: 324 total cpu time spent up to now is 118.0 secs Computing kpt #: 325 total cpu time spent up to now is 118.4 secs Computing kpt #: 326 total cpu time spent up to now is 118.8 secs Computing kpt #: 327 total cpu time spent up to now is 119.2 secs Computing kpt #: 328 total cpu time spent up to now is 119.6 secs Computing kpt #: 329 total cpu time spent up to now is 119.9 secs Computing kpt #: 330 total cpu time spent up to now is 120.4 secs Computing kpt #: 331 total cpu time spent up to now is 120.8 secs Computing kpt #: 332 total cpu time spent up to now is 121.2 secs Computing kpt #: 333 total cpu time spent up to now is 121.6 secs Computing kpt #: 334 total cpu time spent up to now is 121.9 secs Computing kpt #: 335 total cpu time spent up to now is 122.3 secs Computing kpt #: 336 total cpu time spent up to now is 122.6 secs Computing kpt #: 337 total cpu time spent up to now is 123.0 secs Computing kpt #: 338 total cpu time spent up to now is 123.4 secs Computing kpt #: 339 total cpu time spent up to now is 123.8 secs Computing kpt #: 340 total cpu time spent up to now is 124.1 secs Computing kpt #: 341 total cpu time spent up to now is 124.4 secs Computing kpt #: 342 total cpu time spent up to now is 124.8 secs Computing kpt #: 343 total cpu time spent up to now is 125.1 secs Computing kpt #: 344 total cpu time spent up to now is 125.5 secs Computing kpt #: 345 total cpu time spent up to now is 125.8 secs Computing kpt #: 346 total cpu time spent up to now is 126.2 secs ethr = 5.00E-08, avg # of iterations = 14.7 total cpu time spent up to now is 126.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 6735 PWs) bands (ev): -40.9121 -40.9121 -9.1824 -9.1824 -9.1824 -9.1824 -8.7431 -8.7431 -8.7115 -8.7115 -8.7115 -8.7115 -4.2957 -4.2957 6.1535 6.1535 6.2253 6.2253 6.2253 6.2253 6.4972 6.4972 7.8458 7.8458 7.9651 7.9651 7.9651 7.9651 k = 0.0096-0.0056 0.0079 ( 6735 PWs) bands (ev): -40.9121 -40.9121 -9.1824 -9.1824 -9.1824 -9.1824 -8.7431 -8.7431 -8.7115 -8.7115 -8.7115 -8.7115 -4.2945 -4.2945 6.1215 6.1215 6.1895 6.1895 6.2166 6.2166 6.5554 6.5554 7.8517 7.8517 7.9674 7.9674 7.9748 7.9748 k = 0.0192-0.0111 0.0157 ( 6735 PWs) bands (ev): -40.9121 -40.9121 -9.1824 -9.1824 -9.1823 -9.1823 -8.7430 -8.7430 -8.7116 -8.7116 -8.7114 -8.7114 -4.2908 -4.2908 6.0171 6.0171 6.1505 6.1505 6.1910 6.1910 6.6706 6.6706 7.8655 7.8655 7.9776 7.9776 8.0034 8.0034 k = 0.0288-0.0167 0.0236 ( 6751 PWs) bands (ev): -40.9121 -40.9121 -9.1824 -9.1824 -9.1823 -9.1823 -8.7430 -8.7430 -8.7116 -8.7116 -8.7114 -8.7114 -4.2847 -4.2847 5.8852 5.8852 6.1081 6.1081 6.1505 6.1505 6.7988 6.7988 7.8767 7.8767 8.0051 8.0051 8.0493 8.0493 k = 0.0385-0.0222 0.0314 ( 6739 PWs) bands (ev): -40.9121 -40.9121 -9.1824 -9.1824 -9.1822 -9.1822 -8.7429 -8.7429 -8.7116 -8.7116 -8.7114 -8.7114 -4.2761 -4.2761 5.7456 5.7456 6.0551 6.0551 6.0971 6.0971 6.9290 6.9290 7.8782 7.8782 8.0556 8.0556 8.1105 8.1105 k = 0.0481-0.0278 0.0393 ( 6731 PWs) bands (ev): -40.9121 -40.9121 -9.1824 -9.1824 -9.1821 -9.1821 -8.7428 -8.7428 -8.7116 -8.7116 -8.7113 -8.7113 -4.2651 -4.2651 5.6027 5.6027 5.9924 5.9924 6.0335 6.0335 7.0568 7.0568 7.8730 7.8730 8.1251 8.1251 8.1846 8.1846 k = 0.0577-0.0333 0.0471 ( 6739 PWs) bands (ev): -40.9121 -40.9121 -9.1824 -9.1824 -9.1820 -9.1820 -8.7427 -8.7427 -8.7116 -8.7116 -8.7112 -8.7112 -4.2517 -4.2517 5.4579 5.4579 5.9218 5.9218 5.9619 5.9619 7.1781 7.1781 7.8670 7.8670 8.2083 8.2083 8.2695 8.2695 k = 0.0673-0.0389 0.0550 ( 6739 PWs) bands (ev): -40.9121 -40.9121 -9.1824 -9.1824 -9.1818 -9.1818 -8.7426 -8.7426 -8.7116 -8.7116 -8.7112 -8.7112 -4.2358 -4.2358 5.3120 5.3120 5.8451 5.8451 5.8843 5.8843 7.2878 7.2878 7.8665 7.8665 8.3017 8.3017 8.3631 8.3631 k = 0.0769-0.0444 0.0628 ( 6739 PWs) bands (ev): -40.9121 -40.9121 -9.1824 -9.1824 -9.1817 -9.1817 -8.7425 -8.7425 -8.7115 -8.7115 -8.7111 -8.7111 -4.2174 -4.2174 5.1653 5.1653 5.7639 5.7639 5.8024 5.8024 7.3775 7.3775 7.8804 7.8804 8.4028 8.4028 8.4639 8.4639 k = 0.0865-0.0500 0.0707 ( 6735 PWs) bands (ev): -40.9121 -40.9121 -9.1824 -9.1824 -9.1815 -9.1815 -8.7424 -8.7424 -8.7115 -8.7115 -8.7110 -8.7110 -4.1966 -4.1966 5.0181 5.0181 5.6796 5.6796 5.7173 5.7173 7.4375 7.4375 7.9183 7.9183 8.5099 8.5099 8.5704 8.5704 k = 0.0962-0.0555 0.0785 ( 6735 PWs) bands (ev): -40.9121 -40.9121 -9.1824 -9.1824 -9.1813 -9.1813 -8.7422 -8.7422 -8.7115 -8.7115 -8.7109 -8.7109 -4.1734 -4.1734 4.8703 4.8703 5.5930 5.5930 5.6303 5.6303 7.4642 7.4642 7.9838 7.9838 8.6218 8.6218 8.6817 8.6817 k = 0.1058-0.0611 0.0864 ( 6711 PWs) bands (ev): -40.9120 -40.9120 -9.1824 -9.1824 -9.1811 -9.1811 -8.7420 -8.7420 -8.7114 -8.7114 -8.7109 -8.7109 -4.1478 -4.1478 4.7222 4.7222 5.5052 5.5052 5.5419 5.5419 7.4635 7.4635 8.0701 8.0701 8.7375 8.7375 8.7968 8.7968 k = 0.1154-0.0666 0.0942 ( 6711 PWs) bands (ev): -40.9120 -40.9120 -9.1824 -9.1824 -9.1809 -9.1809 -8.7419 -8.7419 -8.7114 -8.7114 -8.7108 -8.7108 -4.1197 -4.1197 4.5738 4.5738 5.4166 5.4166 5.4531 5.4531 7.4453 7.4453 8.1666 8.1666 8.8562 8.8562 8.9149 8.9149 k = 0.1250-0.0722 0.1021 ( 6719 PWs) bands (ev): -40.9120 -40.9120 -9.1824 -9.1824 -9.1807 -9.1807 -8.7417 -8.7417 -8.7113 -8.7113 -8.7107 -8.7107 -4.0892 -4.0892 4.4252 4.4252 5.3279 5.3279 5.3641 5.3641 7.4164 7.4164 8.2646 8.2646 8.9773 8.9773 9.0355 9.0355 k = 0.1346-0.0777 0.1099 ( 6711 PWs) bands (ev): -40.9120 -40.9120 -9.1824 -9.1824 -9.1804 -9.1804 -8.7415 -8.7415 -8.7113 -8.7113 -8.7105 -8.7105 -4.0563 -4.0563 4.2763 4.2763 5.2395 5.2395 5.2755 5.2755 7.3811 7.3811 8.3579 8.3579 9.1004 9.1004 9.1581 9.1581 k = 0.1442-0.0833 0.1178 ( 6711 PWs) bands (ev): -40.9120 -40.9120 -9.1824 -9.1824 -9.1802 -9.1802 -8.7413 -8.7413 -8.7112 -8.7112 -8.7104 -8.7104 -4.0209 -4.0209 4.1273 4.1273 5.1518 5.1518 5.1875 5.1875 7.3419 7.3419 8.4410 8.4410 9.2249 9.2249 9.2823 9.2823 k = 0.1538-0.0888 0.1256 ( 6699 PWs) bands (ev): -40.9120 -40.9120 -9.1823 -9.1823 -9.1799 -9.1799 -8.7411 -8.7411 -8.7111 -8.7111 -8.7103 -8.7103 -3.9832 -3.9832 3.9782 3.9782 5.0650 5.0650 5.1005 5.1005 7.3003 7.3003 8.5091 8.5091 9.3506 9.3506 9.4078 9.4078 k = 0.1635-0.0944 0.1335 ( 6727 PWs) bands (ev): -40.9120 -40.9120 -9.1823 -9.1823 -9.1796 -9.1796 -8.7409 -8.7409 -8.7111 -8.7111 -8.7101 -8.7101 -3.9430 -3.9430 3.8290 3.8290 4.9793 4.9793 5.0147 5.0147 7.2572 7.2572 8.5577 8.5577 9.4772 9.4772 9.5342 9.5342 k = 0.1731-0.0999 0.1413 ( 6727 PWs) bands (ev): -40.9120 -40.9120 -9.1823 -9.1823 -9.1794 -9.1794 -8.7406 -8.7406 -8.7110 -8.7110 -8.7100 -8.7100 -3.9005 -3.9005 3.6798 3.6798 4.8950 4.8950 4.9303 4.9303 7.2134 7.2134 8.5834 8.5834 9.6044 9.6044 9.6614 9.6614 k = 0.1827-0.1055 0.1492 ( 6727 PWs) bands (ev): -40.9120 -40.9120 -9.1823 -9.1823 -9.1791 -9.1791 -8.7404 -8.7404 -8.7109 -8.7109 -8.7098 -8.7098 -3.8555 -3.8555 3.5305 3.5305 4.8122 4.8122 4.8474 4.8474 7.1694 7.1694 8.5847 8.5847 9.7320 9.7320 9.7891 9.7891 k = 0.1923-0.1110 0.1570 ( 6715 PWs) bands (ev): -40.9120 -40.9120 -9.1823 -9.1823 -9.1788 -9.1788 -8.7402 -8.7402 -8.7109 -8.7109 -8.7096 -8.7096 -3.8082 -3.8082 3.3813 3.3813 4.7311 4.7311 4.7662 4.7662 7.1255 7.1255 8.5630 8.5630 9.8600 9.8600 9.9171 9.9171 k = 0.2019-0.1166 0.1649 ( 6719 PWs) bands (ev): -40.9120 -40.9120 -9.1823 -9.1823 -9.1784 -9.1784 -8.7400 -8.7400 -8.7108 -8.7108 -8.7094 -8.7094 -3.7584 -3.7584 3.2322 3.2322 4.6518 4.6518 4.6867 4.6867 7.0821 7.0821 8.5213 8.5213 9.9882 9.9882 10.0454 10.0454 k = 0.2115-0.1221 0.1727 ( 6723 PWs) bands (ev): -40.9119 -40.9119 -9.1823 -9.1823 -9.1781 -9.1781 -8.7398 -8.7398 -8.7107 -8.7107 -8.7092 -8.7092 -3.7063 -3.7063 3.0832 3.0832 4.5744 4.5744 4.6092 4.6092 7.0394 7.0394 8.4638 8.4638 10.1166 10.1166 10.1738 10.1738 k = 0.2212-0.1277 0.1806 ( 6739 PWs) bands (ev): -40.9119 -40.9119 -9.1822 -9.1822 -9.1778 -9.1778 -8.7396 -8.7396 -8.7106 -8.7106 -8.7089 -8.7089 -3.6519 -3.6519 2.9344 2.9344 4.4990 4.4990 4.5337 4.5337 6.9976 6.9976 8.3946 8.3946 10.2450 10.2450 10.3021 10.3021 k = 0.2308-0.1332 0.1884 ( 6731 PWs) bands (ev): -40.9119 -40.9119 -9.1822 -9.1822 -9.1775 -9.1775 -8.7393 -8.7393 -8.7106 -8.7106 -8.7087 -8.7087 -3.5951 -3.5951 2.7858 2.7858 4.4256 4.4256 4.4603 4.4603 6.9569 6.9569 8.3174 8.3174 10.3734 10.3734 10.4305 10.4305 k = 0.2404-0.1388 0.1963 ( 6727 PWs) bands (ev): -40.9119 -40.9119 -9.1822 -9.1822 -9.1772 -9.1772 -8.7391 -8.7391 -8.7105 -8.7105 -8.7084 -8.7084 -3.5359 -3.5359 2.6375 2.6375 4.3544 4.3544 4.3890 4.3890 6.9174 6.9174 8.2349 8.2349 10.5018 10.5018 10.5587 10.5587 k = 0.2500-0.1443 0.2041 ( 6715 PWs) bands (ev): -40.9119 -40.9119 -9.1822 -9.1822 -9.1768 -9.1768 -8.7389 -8.7389 -8.7104 -8.7104 -8.7082 -8.7082 -3.4744 -3.4744 2.4895 2.4895 4.2854 4.2854 4.3199 4.3199 6.8793 6.8793 8.1494 8.1494 10.6302 10.6302 10.6869 10.6869 k = 0.2596-0.1499 0.2120 ( 6731 PWs) bands (ev): -40.9119 -40.9119 -9.1822 -9.1822 -9.1765 -9.1765 -8.7387 -8.7387 -8.7104 -8.7104 -8.7079 -8.7079 -3.4106 -3.4106 2.3420 2.3420 4.2187 4.2187 4.2531 4.2531 6.8426 6.8426 8.0626 8.0626 10.7584 10.7584 10.8148 10.8148 k = 0.2692-0.1554 0.2198 ( 6751 PWs) bands (ev): -40.9119 -40.9119 -9.1822 -9.1822 -9.1762 -9.1762 -8.7385 -8.7385 -8.7103 -8.7103 -8.7076 -8.7076 -3.3445 -3.3445 2.1949 2.1949 4.1542 4.1542 4.1886 4.1886 6.8075 6.8075 7.9756 7.9756 10.8865 10.8865 10.9426 10.9426 k = 0.2788-0.1610 0.2277 ( 6743 PWs) bands (ev): -40.9119 -40.9119 -9.1821 -9.1821 -9.1759 -9.1759 -8.7384 -8.7384 -8.7103 -8.7103 -8.7073 -8.7073 -3.2761 -3.2761 2.0483 2.0483 4.0922 4.0922 4.1265 4.1265 6.7740 6.7740 7.8893 7.8893 11.0145 11.0145 11.0702 11.0702 k = 0.2885-0.1665 0.2355 ( 6743 PWs) bands (ev): -40.9119 -40.9119 -9.1821 -9.1821 -9.1756 -9.1756 -8.7382 -8.7382 -8.7102 -8.7102 -8.7070 -8.7070 -3.2055 -3.2055 1.9023 1.9023 4.0325 4.0325 4.0667 4.0667 6.7422 6.7422 7.8044 7.8044 11.1423 11.1423 11.1976 11.1976 k = 0.2981-0.1721 0.2434 ( 6734 PWs) bands (ev): -40.9119 -40.9119 -9.1821 -9.1821 -9.1753 -9.1753 -8.7380 -8.7380 -8.7101 -8.7101 -8.7067 -8.7067 -3.1326 -3.1326 1.7570 1.7570 3.9753 3.9753 4.0094 4.0094 6.7122 6.7122 7.7214 7.7214 11.2700 11.2700 11.3249 11.3249 k = 0.3077-0.1776 0.2512 ( 6734 PWs) bands (ev): -40.9118 -40.9118 -9.1821 -9.1821 -9.1750 -9.1750 -8.7379 -8.7379 -8.7101 -8.7101 -8.7064 -8.7064 -3.0574 -3.0574 1.6124 1.6124 3.9205 3.9205 3.9546 3.9546 6.6840 6.6840 7.6406 7.6406 11.3976 11.3976 11.4520 11.4520 k = 0.3173-0.1832 0.2591 ( 6726 PWs) bands (ev): -40.9118 -40.9118 -9.1821 -9.1821 -9.1747 -9.1747 -8.7377 -8.7377 -8.7100 -8.7100 -8.7061 -8.7061 -2.9800 -2.9800 1.4687 1.4687 3.8683 3.8683 3.9023 3.9023 6.6576 6.6576 7.5625 7.5625 11.5249 11.5249 11.5789 11.5789 k = 0.3269-0.1887 0.2669 ( 6726 PWs) bands (ev): -40.9118 -40.9118 -9.1821 -9.1821 -9.1744 -9.1744 -8.7376 -8.7376 -8.7100 -8.7100 -8.7057 -8.7057 -2.9005 -2.9005 1.3258 1.3258 3.8186 3.8186 3.8525 3.8525 6.6332 6.6332 7.4871 7.4871 11.6521 11.6521 11.7055 11.7055 k = 0.3365-0.1943 0.2748 ( 6698 PWs) bands (ev): -40.9118 -40.9118 -9.1820 -9.1820 -9.1741 -9.1741 -8.7374 -8.7374 -8.7099 -8.7099 -8.7054 -8.7054 -2.8188 -2.8188 1.1839 1.1839 3.7714 3.7714 3.8053 3.8053 6.6107 6.6107 7.4147 7.4147 11.7791 11.7791 11.8319 11.8319 k = 0.3462-0.1999 0.2826 ( 6722 PWs) bands (ev): -40.9118 -40.9118 -9.1820 -9.1820 -9.1739 -9.1739 -8.7373 -8.7373 -8.7099 -8.7099 -8.7051 -8.7051 -2.7349 -2.7349 1.0430 1.0430 3.7268 3.7268 3.7607 3.7607 6.5901 6.5901 7.3453 7.3453 11.9057 11.9057 11.9580 11.9580 k = 0.3558-0.2054 0.2905 ( 6730 PWs) bands (ev): -40.9118 -40.9118 -9.1820 -9.1820 -9.1736 -9.1736 -8.7372 -8.7372 -8.7098 -8.7098 -8.7048 -8.7048 -2.6490 -2.6490 0.9032 0.9032 3.6848 3.6848 3.7186 3.7186 6.5715 6.5715 7.2792 7.2792 12.0320 12.0320 12.0836 12.0836 k = 0.3654-0.2110 0.2983 ( 6730 PWs) bands (ev): -40.9118 -40.9118 -9.1820 -9.1820 -9.1734 -9.1734 -8.7371 -8.7371 -8.7098 -8.7098 -8.7045 -8.7045 -2.5611 -2.5611 0.7646 0.7646 3.6455 3.6455 3.6792 3.6792 6.5550 6.5550 7.2162 7.2162 12.1578 12.1578 12.2087 12.2087 k = 0.3750-0.2165 0.3062 ( 6742 PWs) bands (ev): -40.9118 -40.9118 -9.1820 -9.1820 -9.1732 -9.1732 -8.7370 -8.7370 -8.7098 -8.7098 -8.7043 -8.7043 -2.4711 -2.4711 0.6274 0.6274 3.6088 3.6088 3.6425 3.6425 6.5404 6.5404 7.1566 7.1566 12.2829 12.2829 12.3329 12.3329 k = 0.3846-0.2221 0.3140 ( 6746 PWs) bands (ev): -40.9118 -40.9118 -9.1820 -9.1820 -9.1730 -9.1730 -8.7369 -8.7369 -8.7097 -8.7097 -8.7040 -8.7040 -2.3793 -2.3793 0.4916 0.4916 3.5747 3.5747 3.6084 3.6084 6.5278 6.5278 7.1004 7.1004 12.4070 12.4070 12.4562 12.4562 k = 0.3942-0.2276 0.3219 ( 6726 PWs) bands (ev): -40.9118 -40.9118 -9.1820 -9.1820 -9.1728 -9.1728 -8.7368 -8.7368 -8.7097 -8.7097 -8.7037 -8.7037 -2.2856 -2.2856 0.3573 0.3573 3.5434 3.5434 3.5769 3.5769 6.5172 6.5172 7.0476 7.0476 12.5299 12.5299 12.5779 12.5779 k = 0.4038-0.2332 0.3297 ( 6726 PWs) bands (ev): -40.9118 -40.9118 -9.1819 -9.1819 -9.1726 -9.1726 -8.7367 -8.7367 -8.7097 -8.7097 -8.7035 -8.7035 -2.1901 -2.1901 0.2247 0.2247 3.5147 3.5147 3.5482 3.5482 6.5086 6.5086 6.9983 6.9983 12.6510 12.6510 12.6978 12.6978 k = 0.4135-0.2387 0.3376 ( 6730 PWs) bands (ev): -40.9117 -40.9117 -9.1819 -9.1819 -9.1724 -9.1724 -8.7366 -8.7366 -8.7096 -8.7096 -8.7033 -8.7033 -2.0932 -2.0932 0.0940 0.0940 3.4887 3.4887 3.5222 3.5222 6.5019 6.5019 6.9526 6.9526 12.7697 12.7697 12.8151 12.8151 k = 0.4231-0.2443 0.3454 ( 6738 PWs) bands (ev): -40.9117 -40.9117 -9.1819 -9.1819 -9.1723 -9.1723 -8.7366 -8.7366 -8.7096 -8.7096 -8.7031 -8.7031 -1.9948 -1.9948 -0.0346 -0.0346 3.4654 3.4654 3.4989 3.4989 6.4970 6.4970 6.9105 6.9105 12.8852 12.8852 12.9289 12.9289 k = 0.4327-0.2498 0.3533 ( 6746 PWs) bands (ev): -40.9117 -40.9117 -9.1819 -9.1819 -9.1722 -9.1722 -8.7365 -8.7365 -8.7096 -8.7096 -8.7029 -8.7029 -1.8954 -1.8954 -0.1608 -0.1608 3.4448 3.4448 3.4783 3.4783 6.4938 6.4938 6.8722 6.8722 12.9964 12.9964 13.0381 13.0381 k = 0.4423-0.2554 0.3611 ( 6738 PWs) bands (ev): -40.9117 -40.9117 -9.1819 -9.1819 -9.1720 -9.1720 -8.7365 -8.7365 -8.7096 -8.7096 -8.7027 -8.7027 -1.7955 -1.7955 -0.2840 -0.2840 3.4270 3.4270 3.4604 3.4604 6.4922 6.4922 6.8379 6.8379 13.1018 13.1018 13.1411 13.1411 k = 0.4519-0.2609 0.3690 ( 6742 PWs) bands (ev): -40.9117 -40.9117 -9.1819 -9.1819 -9.1719 -9.1719 -8.7364 -8.7364 -8.7095 -8.7095 -8.7026 -8.7026 -1.6957 -1.6957 -0.4035 -0.4035 3.4119 3.4119 3.4453 3.4453 6.4919 6.4919 6.8078 6.8078 13.1995 13.1995 13.2358 13.2358 k = 0.4615-0.2665 0.3768 ( 6742 PWs) bands (ev): -40.9117 -40.9117 -9.1819 -9.1819 -9.1719 -9.1719 -8.7364 -8.7364 -8.7095 -8.7095 -8.7025 -8.7025 -1.5976 -1.5976 -0.5178 -0.5178 3.3995 3.3995 3.4329 3.4329 6.4927 6.4927 6.7821 6.7821 13.2870 13.2870 13.3198 13.3198 k = 0.4712-0.2720 0.3847 ( 6750 PWs) bands (ev): -40.9117 -40.9117 -9.1819 -9.1819 -9.1718 -9.1718 -8.7364 -8.7364 -8.7095 -8.7095 -8.7024 -8.7024 -1.5037 -1.5037 -0.6242 -0.6242 3.3899 3.3899 3.4232 3.4232 6.4940 6.4940 6.7614 6.7614 13.3612 13.3612 13.3900 13.3900 k = 0.4808-0.2776 0.3925 ( 6758 PWs) bands (ev): -40.9117 -40.9117 -9.1819 -9.1819 -9.1718 -9.1718 -8.7363 -8.7363 -8.7095 -8.7095 -8.7023 -8.7023 -1.4194 -1.4194 -0.7175 -0.7175 3.3830 3.3830 3.4163 3.4163 6.4955 6.4955 6.7461 6.7461 13.4184 13.4184 13.4432 13.4432 k = 0.4904-0.2831 0.4004 ( 6758 PWs) bands (ev): -40.9117 -40.9117 -9.1819 -9.1819 -9.1717 -9.1717 -8.7363 -8.7363 -8.7095 -8.7095 -8.7023 -8.7023 -1.3558 -1.3558 -0.7865 -0.7865 3.3788 3.3788 3.4122 3.4122 6.4966 6.4966 6.7367 6.7367 13.4549 13.4549 13.4763 13.4763 k = 0.5000-0.2887 0.4082 ( 6742 PWs) bands (ev): -40.9117 -40.9117 -9.1819 -9.1819 -9.1717 -9.1717 -8.7363 -8.7363 -8.7095 -8.7095 -8.7023 -8.7023 -1.3309 -1.3309 -0.8133 -0.8133 3.3775 3.3775 3.4108 3.4108 6.4970 6.4970 6.7335 6.7335 13.4675 13.4675 13.4875 13.4875 k = 0.5000-0.2887 0.4082 ( 6742 PWs) bands (ev): -40.9117 -40.9117 -9.1819 -9.1819 -9.1717 -9.1717 -8.7363 -8.7363 -8.7095 -8.7095 -8.7023 -8.7023 -1.3309 -1.3309 -0.8133 -0.8133 3.3775 3.3775 3.4108 3.4108 6.4970 6.4970 6.7335 6.7335 13.4675 13.4675 13.4875 13.4875 k = 0.5000-0.2776 0.4161 ( 6758 PWs) bands (ev): -40.9117 -40.9117 -9.1822 -9.1816 -9.1718 -9.1717 -8.7368 -8.7358 -8.7096 -8.7094 -8.7025 -8.7021 -1.3311 -1.3304 -0.8130 -0.8128 3.3729 3.3763 3.4075 3.4084 6.5041 6.5047 6.7372 6.7398 13.4529 13.4578 13.4793 13.4807 k = 0.5000-0.2665 0.4240 ( 6746 PWs) bands (ev): -40.9117 -40.9117 -9.1824 -9.1814 -9.1718 -9.1716 -8.7373 -8.7353 -8.7096 -8.7094 -8.7027 -8.7020 -1.3310 -1.3296 -0.8119 -0.8115 3.3626 3.3687 3.3987 3.4010 6.5257 6.5269 6.7509 6.7561 13.4041 13.4131 13.4668 13.4702 k = 0.5000-0.2554 0.4318 ( 6746 PWs) bands (ev): -40.9117 -40.9117 -9.1827 -9.1811 -9.1719 -9.1716 -8.7377 -8.7348 -8.7097 -8.7093 -8.7029 -8.7018 -1.3307 -1.3286 -0.8100 -0.8094 3.3462 3.3539 3.3853 3.3900 6.5615 6.5634 6.7744 6.7821 13.3232 13.3354 13.4496 13.4556 k = 0.5000-0.2443 0.4397 ( 6746 PWs) bands (ev): -40.9117 -40.9117 -9.1829 -9.1808 -9.1719 -9.1715 -8.7382 -8.7343 -8.7097 -8.7092 -8.7032 -8.7017 -1.3301 -1.3273 -0.8074 -0.8065 3.3233 3.3315 3.3685 3.3766 6.6109 6.6133 6.8075 6.8176 13.2164 13.2311 13.4237 13.4323 k = 0.5000-0.2332 0.4475 ( 6752 PWs) bands (ev): -40.9117 -40.9117 -9.1831 -9.1806 -9.1719 -9.1715 -8.7386 -8.7338 -8.7097 -8.7091 -8.7035 -8.7017 -1.3293 -1.3258 -0.8040 -0.8029 3.2941 3.3023 3.3492 3.3611 6.6731 6.6761 6.8500 6.8623 13.0887 13.1054 13.3850 13.3964 k = 0.5000-0.2221 0.4554 ( 6748 PWs) bands (ev): -40.9117 -40.9117 -9.1834 -9.1803 -9.1720 -9.1714 -8.7390 -8.7333 -8.7098 -8.7090 -8.7038 -8.7016 -1.3282 -1.3241 -0.7999 -0.7987 3.2594 3.2674 3.3279 3.3435 6.7473 6.7509 6.9014 6.9159 12.9448 12.9628 13.3288 13.3428 k = 0.5000-0.2110 0.4632 ( 6748 PWs) bands (ev): -40.9117 -40.9117 -9.1836 -9.1801 -9.1720 -9.1713 -8.7394 -8.7327 -8.7098 -8.7089 -8.7041 -8.7016 -1.3269 -1.3221 -0.7952 -0.7937 3.2201 3.2280 3.3050 3.3239 6.8325 6.8367 6.9615 6.9779 12.7885 12.8075 13.2506 13.2666 k = 0.5000-0.1999 0.4711 ( 6752 PWs) bands (ev): -40.9117 -40.9117 -9.1838 -9.1798 -9.1720 -9.1713 -8.7398 -8.7322 -8.7098 -8.7088 -8.7045 -8.7016 -1.3254 -1.3200 -0.7900 -0.7883 3.1773 3.1853 3.2806 3.3026 6.9279 6.9326 7.0298 7.0479 12.6230 12.6426 13.1482 13.1650 k = 0.5000-0.1887 0.4789 ( 6740 PWs) bands (ev): -40.9117 -40.9117 -9.1840 -9.1796 -9.1720 -9.1712 -8.7401 -8.7316 -8.7099 -8.7087 -8.7048 -8.7016 -1.3238 -1.3177 -0.7842 -0.7823 3.1322 3.1402 3.2551 3.2799 7.0324 7.0378 7.1059 7.1255 12.4508 12.4708 13.0223 13.0390 k = 0.5000-0.1776 0.4868 ( 6740 PWs) bands (ev): -40.9117 -40.9117 -9.1842 -9.1794 -9.1720 -9.1712 -8.7405 -8.7310 -8.7099 -8.7085 -8.7052 -8.7016 -1.3220 -1.3153 -0.7779 -0.7758 3.0854 3.0935 3.2289 3.2562 7.1450 7.1514 7.1897 7.2101 12.2740 12.2942 12.8766 12.8923 k = 0.5000-0.1665 0.4946 ( 6740 PWs) bands (ev): -40.9117 -40.9117 -9.1844 -9.1792 -9.1721 -9.1711 -8.7408 -8.7305 -8.7099 -8.7084 -8.7055 -8.7017 -1.3201 -1.3128 -0.7713 -0.7690 3.0380 3.0462 3.2023 3.2319 7.2624 7.2725 7.2830 7.3016 12.0941 12.1144 12.7155 12.7300 k = 0.5000-0.1554 0.5025 ( 6734 PWs) bands (ev): -40.9117 -40.9117 -9.1846 -9.1790 -9.1721 -9.1711 -8.7411 -8.7299 -8.7100 -8.7082 -8.7059 -8.7018 -1.3181 -1.3102 -0.7644 -0.7619 2.9906 2.9990 3.1757 3.2073 7.3702 7.3958 7.3992 7.4041 11.9123 11.9326 12.5431 12.5562 k = 0.5000-0.1443 0.5103 ( 6746 PWs) bands (ev): -40.9117 -40.9117 -9.1848 -9.1788 -9.1721 -9.1710 -8.7414 -8.7293 -8.7101 -8.7080 -8.7063 -8.7018 -1.3160 -1.3076 -0.7574 -0.7547 2.9439 2.9524 3.1494 3.1829 7.4739 7.5012 7.5318 7.5366 11.7297 11.7498 12.3625 12.3744 k = 0.5000-0.1332 0.5182 ( 6740 PWs) bands (ev): -40.9117 -40.9117 -9.1849 -9.1786 -9.1721 -9.1710 -8.7417 -8.7288 -8.7101 -8.7079 -8.7066 -8.7019 -1.3140 -1.3050 -0.7502 -0.7474 2.8985 2.9072 3.1237 3.1590 7.5816 7.6098 7.6714 7.6768 11.5471 11.5670 12.1763 12.1870 k = 0.5000-0.1221 0.5260 ( 6740 PWs) bands (ev): -40.9117 -40.9117 -9.1851 -9.1784 -9.1721 -9.1710 -8.7420 -8.7282 -8.7102 -8.7077 -8.7070 -8.7021 -1.3119 -1.3025 -0.7431 -0.7401 2.8549 2.8637 3.0990 3.1358 7.6939 7.7231 7.8163 7.8223 11.3653 11.3849 11.9863 11.9959 k = 0.5000-0.1110 0.5339 ( 6734 PWs) bands (ev): -40.9117 -40.9117 -9.1852 -9.1783 -9.1721 -9.1709 -8.7422 -8.7277 -8.7104 -8.7075 -8.7073 -8.7022 -1.3099 -1.3000 -0.7361 -0.7329 2.8136 2.8226 3.0756 3.1137 7.8105 7.8406 7.9660 7.9724 11.1850 11.2042 11.7940 11.8026 k = 0.5000-0.0999 0.5417 ( 6742 PWs) bands (ev): -40.9117 -40.9117 -9.1853 -9.1781 -9.1721 -9.1709 -8.7425 -8.7272 -8.7105 -8.7076 -8.7073 -8.7023 -1.3080 -1.2977 -0.7294 -0.7261 2.7750 2.7841 3.0537 3.0930 7.9307 7.9620 8.1197 8.1266 11.0068 11.0255 11.6007 11.6083 k = 0.5000-0.0888 0.5496 ( 6738 PWs) bands (ev): -40.9117 -40.9117 -9.1854 -9.1780 -9.1720 -9.1708 -8.7427 -8.7267 -8.7107 -8.7078 -8.7071 -8.7025 -1.3062 -1.2955 -0.7230 -0.7195 2.7395 2.7487 3.0335 3.0738 8.0540 8.0864 8.2767 8.2841 10.8316 10.8496 11.4073 11.4141 k = 0.5000-0.0777 0.5574 ( 6732 PWs) bands (ev): -40.9117 -40.9117 -9.1855 -9.1779 -9.1720 -9.1708 -8.7428 -8.7262 -8.7109 -8.7080 -8.7070 -8.7026 -1.3045 -1.2934 -0.7171 -0.7135 2.7074 2.7167 3.0152 3.0564 8.1795 8.2132 8.4363 8.4443 10.6602 10.6774 11.2152 11.2210 k = 0.5000-0.0666 0.5653 ( 6720 PWs) bands (ev): -40.9117 -40.9117 -9.1856 -9.1778 -9.1720 -9.1708 -8.7430 -8.7258 -8.7111 -8.7081 -8.7068 -8.7028 -1.3029 -1.2916 -0.7117 -0.7080 2.6790 2.6884 2.9990 3.0410 8.3060 8.3411 8.5975 8.6061 10.4940 10.5100 11.0255 11.0304 k = 0.5000-0.0555 0.5731 ( 6724 PWs) bands (ev): -40.9117 -40.9117 -9.1857 -9.1777 -9.1720 -9.1708 -8.7431 -8.7254 -8.7114 -8.7083 -8.7066 -8.7029 -1.3016 -1.2900 -0.7070 -0.7032 2.6546 2.6641 2.9850 3.0277 8.4318 8.4686 8.7586 8.7680 10.3346 10.3492 10.8399 10.8438 k = 0.5000-0.0444 0.5810 ( 6720 PWs) bands (ev): -40.9117 -40.9117 -9.1857 -9.1777 -9.1720 -9.1707 -8.7432 -8.7250 -8.7116 -8.7083 -8.7064 -8.7031 -1.3005 -1.2887 -0.7030 -0.6991 2.6343 2.6439 2.9734 3.0167 8.5539 8.5928 8.9172 8.9277 10.1849 10.1976 10.6611 10.6638 k = 0.5000-0.0333 0.5888 ( 6730 PWs) bands (ev): -40.9117 -40.9117 -9.1858 -9.1776 -9.1720 -9.1707 -8.7433 -8.7248 -8.7118 -8.7084 -8.7063 -8.7032 -1.2996 -1.2876 -0.6999 -0.6959 2.6183 2.6280 2.9643 3.0079 8.6679 8.7094 9.0688 9.0806 10.0494 10.0597 10.4937 10.4950 k = 0.5000-0.0222 0.5967 ( 6730 PWs) bands (ev): -40.9117 -40.9117 -9.1858 -9.1776 -9.1720 -9.1707 -8.7434 -8.7246 -8.7119 -8.7085 -8.7062 -8.7033 -1.2989 -1.2868 -0.6976 -0.6935 2.6068 2.6165 2.9577 3.0017 8.7659 8.8103 9.2045 9.2181 9.9362 9.9435 10.3461 10.3467 k = 0.5000-0.0111 0.6045 ( 6736 PWs) bands (ev): -40.9117 -40.9117 -9.1858 -9.1775 -9.1720 -9.1707 -8.7434 -8.7244 -8.7120 -8.7085 -8.7061 -8.7033 -1.2985 -1.2864 -0.6961 -0.6921 2.5999 2.6096 2.9538 2.9979 8.8352 8.8825 9.3065 9.3220 9.8578 9.8622 10.2354 10.2379 k = 0.5000-0.0000 0.6124 ( 6740 PWs) bands (ev): -40.9117 -40.9117 -9.1858 -9.1775 -9.1720 -9.1707 -8.7434 -8.7244 -8.7120 -8.7085 -8.7061 -8.7034 -1.2984 -1.2862 -0.6957 -0.6916 2.5976 2.6073 2.9525 2.9966 8.8608 8.9094 9.3463 9.3629 9.8291 9.8322 10.1923 10.1958 k = 0.5000-0.0000 0.6124 ( 6740 PWs) bands (ev): -40.9117 -40.9117 -9.1858 -9.1775 -9.1720 -9.1707 -8.7434 -8.7244 -8.7120 -8.7085 -8.7061 -8.7034 -1.2984 -1.2862 -0.6957 -0.6916 2.5976 2.6073 2.9525 2.9966 8.8608 8.9094 9.3463 9.3629 9.8291 9.8322 10.1923 10.1958 k = 0.4934 0.0114 0.6124 ( 6732 PWs) bands (ev): -40.9117 -40.9117 -9.1858 -9.1775 -9.1720 -9.1707 -8.7434 -8.7244 -8.7120 -8.7085 -8.7061 -8.7033 -1.3024 -1.2904 -0.6919 -0.6879 2.5962 2.6065 2.9574 3.0013 8.8404 8.8874 9.3323 9.3472 9.8440 9.8482 10.2168 10.2215 k = 0.4868 0.0228 0.6124 ( 6725 PWs) bands (ev): -40.9117 -40.9117 -9.1858 -9.1776 -9.1720 -9.1707 -8.7434 -8.7245 -8.7120 -8.7085 -8.7061 -8.7033 -1.3134 -1.3017 -0.6817 -0.6781 2.5917 2.6034 2.9727 3.0157 8.7740 8.8160 9.3089 9.3191 9.8882 9.8936 10.2799 10.2853 k = 0.4803 0.0342 0.6124 ( 6723 PWs) bands (ev): -40.9117 -40.9117 -9.1858 -9.1776 -9.1721 -9.1706 -8.7433 -8.7246 -8.7120 -8.7085 -8.7061 -8.7033 -1.3294 -1.3181 -0.6672 -0.6641 2.5839 2.5975 2.9985 3.0402 8.6649 8.7009 9.2919 9.2986 9.9528 9.9597 10.3683 10.3736 k = 0.4737 0.0456 0.6124 ( 6725 PWs) bands (ev): -40.9117 -40.9117 -9.1857 -9.1777 -9.1722 -9.1706 -8.7433 -8.7248 -8.7119 -8.7085 -8.7061 -8.7032 -1.3487 -1.3380 -0.6501 -0.6474 2.5734 2.5888 3.0341 3.0740 8.5268 8.5580 9.2802 9.2880 10.0308 10.0395 10.4733 10.4783 k = 0.4671 0.0570 0.6124 ( 6724 PWs) bands (ev): -40.9117 -40.9117 -9.1857 -9.1777 -9.1723 -9.1705 -8.7432 -8.7250 -8.7119 -8.7086 -8.7061 -8.7031 -1.3701 -1.3599 -0.6317 -0.6295 2.5608 2.5780 3.0784 3.1164 8.3731 8.4010 9.2714 9.2816 10.1186 10.1289 10.5893 10.5941 k = 0.4605 0.0684 0.6124 ( 6733 PWs) bands (ev): -40.9117 -40.9117 -9.1856 -9.1778 -9.1724 -9.1704 -8.7431 -8.7252 -8.7118 -8.7086 -8.7061 -8.7031 -1.3923 -1.3826 -0.6132 -0.6114 2.5471 2.5657 3.1301 3.1661 8.2125 8.2381 9.2639 9.2758 10.2138 10.2257 10.7129 10.7176 k = 0.4539 0.0798 0.6124 ( 6729 PWs) bands (ev): -40.9117 -40.9117 -9.1855 -9.1779 -9.1726 -9.1703 -8.7430 -8.7255 -8.7117 -8.7087 -8.7061 -8.7030 -1.4146 -1.4054 -0.5952 -0.5938 2.5328 2.5527 3.1878 3.2217 8.0504 8.0743 9.2566 9.2697 10.3148 10.3280 10.8416 10.8465 k = 0.4474 0.0912 0.6124 ( 6729 PWs) bands (ev): -40.9117 -40.9117 -9.1854 -9.1780 -9.1727 -9.1703 -8.7429 -8.7258 -8.7116 -8.7088 -8.7060 -8.7029 -1.4363 -1.4275 -0.5783 -0.5772 2.5186 2.5394 3.2502 3.2822 7.8902 7.9127 9.2491 9.2630 10.4202 10.4345 10.9738 10.9790 k = 0.4408 0.1026 0.6124 ( 6732 PWs) bands (ev): -40.9117 -40.9117 -9.1853 -9.1782 -9.1728 -9.1702 -8.7427 -8.7261 -8.7115 -8.7089 -8.7060 -8.7028 -1.4570 -1.4485 -0.5626 -0.5619 2.5047 2.5264 3.3161 3.3460 7.7344 7.7557 9.2415 9.2560 10.5288 10.5439 11.1082 11.1137 k = 0.4342 0.1140 0.6124 ( 6730 PWs) bands (ev): -40.9117 -40.9117 -9.1852 -9.1783 -9.1729 -9.1701 -8.7426 -8.7264 -8.7114 -8.7090 -8.7059 -8.7028 -1.4764 -1.4682 -0.5485 -0.5480 2.4916 2.5140 3.3840 3.4118 7.5850 7.6050 9.2341 9.2488 10.6396 10.6552 11.2435 11.2495 k = 0.4276 0.1253 0.6124 ( 6734 PWs) bands (ev): -40.9117 -40.9117 -9.1851 -9.1784 -9.1730 -9.1701 -8.7425 -8.7267 -8.7113 -8.7091 -8.7058 -8.7027 -1.4941 -1.4863 -0.5360 -0.5356 2.4795 2.5023 3.4525 3.4781 7.4437 7.4625 9.2269 9.2419 10.7514 10.7673 11.3784 11.3849 k = 0.4211 0.1367 0.6124 ( 6744 PWs) bands (ev): -40.9117 -40.9117 -9.1850 -9.1786 -9.1730 -9.1700 -8.7423 -8.7270 -8.7112 -8.7092 -8.7058 -8.7026 -1.5101 -1.5025 -0.5250 -0.5248 2.4684 2.4918 3.5200 3.5432 7.3124 7.3297 9.2201 9.2353 10.8629 10.8789 11.5114 11.5185 k = 0.4145 0.1481 0.6124 ( 6746 PWs) bands (ev): -40.9117 -40.9117 -9.1849 -9.1788 -9.1731 -9.1700 -8.7422 -8.7273 -8.7111 -8.7094 -8.7057 -8.7026 -1.5242 -1.5168 -0.5157 -0.5156 2.4587 2.4824 3.5848 3.6054 7.1928 7.2086 9.2140 9.2293 10.9727 10.9885 11.6403 11.6481 k = 0.4079 0.1595 0.6124 ( 6746 PWs) bands (ev): -40.9117 -40.9117 -9.1847 -9.1789 -9.1732 -9.1699 -8.7421 -8.7275 -8.7110 -8.7095 -8.7056 -8.7025 -1.5363 -1.5290 -0.5080 -0.5078 2.4503 2.4742 3.6449 3.6627 7.0870 7.1009 9.2086 9.2240 11.0788 11.0939 11.7623 11.7708 k = 0.4013 0.1709 0.6124 ( 6749 PWs) bands (ev): -40.9117 -40.9117 -9.1846 -9.1790 -9.1732 -9.1699 -8.7419 -8.7278 -8.7109 -8.7096 -8.7056 -8.7025 -1.5463 -1.5392 -0.5018 -0.5015 2.4433 2.4675 3.6984 3.7131 6.9968 7.0087 9.2041 9.2196 11.1784 11.1922 11.8731 11.8824 k = 0.3947 0.1823 0.6124 ( 6742 PWs) bands (ev): -40.9117 -40.9117 -9.1846 -9.1791 -9.1732 -9.1699 -8.7418 -8.7279 -8.7108 -8.7097 -8.7055 -8.7025 -1.5541 -1.5471 -0.4970 -0.4966 2.4378 2.4622 3.7432 3.7546 6.9243 6.9340 9.2005 9.2160 11.2675 11.2792 11.9666 11.9767 k = 0.3882 0.1937 0.6124 ( 6739 PWs) bands (ev): -40.9117 -40.9117 -9.1845 -9.1792 -9.1733 -9.1698 -8.7418 -8.7281 -8.7107 -8.7098 -8.7055 -8.7024 -1.5597 -1.5527 -0.4936 -0.4932 2.4339 2.4584 3.7775 3.7853 6.8712 6.8787 9.1979 9.2134 11.3403 11.3491 12.0359 12.0469 k = 0.3816 0.2051 0.6124 ( 6753 PWs) bands (ev): -40.9117 -40.9117 -9.1844 -9.1793 -9.1733 -9.1698 -8.7417 -8.7281 -8.7106 -8.7099 -8.7055 -8.7024 -1.5631 -1.5562 -0.4916 -0.4912 2.4315 2.4561 3.7995 3.8036 6.8390 6.8445 9.1964 9.2119 11.3898 11.3947 12.0764 12.0883 k = 0.3750 0.2165 0.6124 ( 6749 PWs) bands (ev): -40.9117 -40.9117 -9.1844 -9.1793 -9.1733 -9.1698 -8.7417 -8.7282 -8.7106 -8.7099 -8.7055 -8.7024 -1.5642 -1.5573 -0.4909 -0.4905 2.4307 2.4553 3.8079 3.8089 6.8282 6.8329 9.1958 9.2114 11.4085 11.4097 12.0892 12.1016 k = 0.3750 0.2165 0.6124 ( 6749 PWs) bands (ev): -40.9117 -40.9117 -9.1844 -9.1793 -9.1733 -9.1698 -8.7417 -8.7282 -8.7106 -8.7099 -8.7055 -8.7024 -1.5642 -1.5573 -0.4909 -0.4905 2.4307 2.4553 3.8079 3.8089 6.8282 6.8329 9.1958 9.2114 11.4085 11.4097 12.0892 12.1016 k = 0.3682 0.2126 0.6012 ( 6749 PWs) bands (ev): -40.9117 -40.9117 -9.1844 -9.1793 -9.1734 -9.1697 -8.7418 -8.7279 -8.7110 -8.7100 -8.7053 -8.7026 -1.6091 -1.6025 -0.4425 -0.4417 2.4016 2.4264 3.8530 3.8541 6.8496 6.8542 9.4083 9.4229 11.2751 11.2762 11.9899 12.0028 k = 0.3614 0.2086 0.5901 ( 6745 PWs) bands (ev): -40.9117 -40.9117 -9.1843 -9.1794 -9.1736 -9.1696 -8.7418 -8.7277 -8.7115 -8.7100 -8.7051 -8.7027 -1.6580 -1.6516 -0.3906 -0.3892 2.3790 2.4040 3.9003 3.9014 6.8718 6.8763 9.6206 9.6340 11.1434 11.1445 11.8942 11.9082 k = 0.3545 0.2047 0.5790 ( 6741 PWs) bands (ev): -40.9117 -40.9117 -9.1843 -9.1795 -9.1738 -9.1696 -8.7419 -8.7275 -8.7119 -8.7101 -8.7049 -8.7028 -1.7105 -1.7044 -0.3351 -0.3333 2.3630 2.3881 3.9496 3.9507 6.8948 6.8992 9.8306 9.8423 11.0137 11.0148 11.8036 11.8198 k = 0.3477 0.2008 0.5678 ( 6737 PWs) bands (ev): -40.9117 -40.9117 -9.1842 -9.1795 -9.1739 -9.1695 -8.7419 -8.7274 -8.7124 -8.7101 -8.7048 -8.7029 -1.7665 -1.7607 -0.2762 -0.2739 2.3536 2.3788 4.0009 4.0020 6.9184 6.9227 10.0347 10.0439 10.8862 10.8872 11.7203 11.7403 k = 0.3409 0.1968 0.5567 ( 6745 PWs) bands (ev): -40.9118 -40.9118 -9.1841 -9.1796 -9.1741 -9.1695 -8.7419 -8.7272 -8.7128 -8.7102 -8.7046 -8.7031 -1.8257 -1.8202 -0.2139 -0.2112 2.3507 2.3760 4.0541 4.0553 6.9426 6.9468 10.2273 10.2329 10.7608 10.7617 11.6472 11.6736 k = 0.3341 0.1929 0.5456 ( 6745 PWs) bands (ev): -40.9118 -40.9118 -9.1840 -9.1797 -9.1743 -9.1695 -8.7419 -8.7272 -8.7132 -8.7102 -8.7044 -8.7032 -1.8877 -1.8826 -0.1483 -0.1451 2.3542 2.3796 4.1092 4.1104 6.9674 6.9715 10.3994 10.3998 10.6380 10.6387 11.5880 11.6242 k = 0.3273 0.1890 0.5344 ( 6729 PWs) bands (ev): -40.9118 -40.9117 -9.1839 -9.1798 -9.1745 -9.1696 -8.7418 -8.7271 -8.7136 -8.7103 -8.7042 -8.7033 -1.9523 -1.9476 -0.0794 -0.0757 2.3640 2.3895 4.1662 4.1674 6.9926 6.9966 10.5121 10.5154 10.5345 10.5438 11.5439 11.5937 k = 0.3205 0.1850 0.5233 ( 6727 PWs) bands (ev): -40.9118 -40.9118 -9.1838 -9.1799 -9.1747 -9.1696 -8.7418 -8.7272 -8.7140 -8.7104 -8.7041 -8.7034 -2.0192 -2.0148 -0.0073 -0.0032 2.3799 2.4054 4.2248 4.2260 7.0183 7.0221 10.3978 10.3991 10.6172 10.6324 11.5074 11.5704 k = 0.3136 0.1811 0.5122 ( 6713 PWs) bands (ev): -40.9117 -40.9117 -9.1836 -9.1800 -9.1749 -9.1697 -8.7418 -8.7272 -8.7144 -8.7105 -8.7040 -8.7035 -2.0880 -2.0839 0.0679 0.0726 2.4016 2.4272 4.2850 4.2863 7.0442 7.0478 10.2822 10.2834 10.6514 10.6727 11.4619 11.5301 k = 0.3068 0.1771 0.5010 ( 6725 PWs) bands (ev): -40.9118 -40.9118 -9.1835 -9.1801 -9.1751 -9.1698 -8.7417 -8.7273 -8.7147 -8.7106 -8.7038 -8.7036 -2.1585 -2.1548 0.1464 0.1514 2.4291 2.4547 4.3468 4.3482 7.0702 7.0737 10.1690 10.1701 10.6441 10.6690 11.3995 11.4667 k = 0.3000 0.1732 0.4899 ( 6725 PWs) bands (ev): -40.9118 -40.9118 -9.1834 -9.1802 -9.1753 -9.1700 -8.7417 -8.7275 -8.7150 -8.7107 -8.7038 -8.7037 -2.2303 -2.2269 0.2279 0.2334 2.4620 2.4877 4.4100 4.4114 7.0963 7.0996 10.0584 10.0594 10.6089 10.6355 11.3251 11.3899 k = 0.2932 0.1693 0.4788 ( 6709 PWs) bands (ev): -40.9118 -40.9118 -9.1832 -9.1803 -9.1756 -9.1701 -8.7416 -8.7277 -8.7152 -8.7108 -8.7038 -8.7037 -2.3032 -2.3001 0.3125 0.3185 2.5002 2.5259 4.4746 4.4760 7.1224 7.1254 9.9504 9.9514 10.5568 10.5839 11.2448 11.3076 k = 0.2864 0.1653 0.4676 ( 6719 PWs) bands (ev): -40.9118 -40.9118 -9.1831 -9.1804 -9.1758 -9.1703 -8.7416 -8.7280 -8.7154 -8.7109 -8.7039 -8.7036 -2.3768 -2.3740 0.4001 0.4066 2.5434 2.5692 4.5403 4.5418 7.1482 7.1509 9.8452 9.8462 10.4949 10.5221 11.1624 11.2236 k = 0.2795 0.1614 0.4565 ( 6723 PWs) bands (ev): -40.9118 -40.9118 -9.1829 -9.1805 -9.1760 -9.1705 -8.7415 -8.7282 -8.7156 -8.7110 -8.7040 -8.7036 -2.4509 -2.4484 0.4908 0.4977 2.5914 2.6173 4.6072 4.6087 7.1736 7.1761 9.7428 9.7437 10.4276 10.4545 11.0803 11.1402 k = 0.2727 0.1575 0.4454 ( 6719 PWs) bands (ev): -40.9118 -40.9118 -9.1828 -9.1806 -9.1762 -9.1708 -8.7415 -8.7286 -8.7157 -8.7111 -8.7041 -8.7036 -2.5254 -2.5231 0.5845 0.5919 2.6441 2.6701 4.6749 4.6765 7.1984 7.2006 9.6431 9.6441 10.3576 10.3838 10.9996 11.0583 k = 0.2659 0.1535 0.4342 ( 6713 PWs) bands (ev): -40.9118 -40.9118 -9.1826 -9.1808 -9.1764 -9.1711 -8.7414 -8.7290 -8.7158 -8.7112 -8.7042 -8.7037 -2.5998 -2.5978 0.6811 0.6890 2.7012 2.7273 4.7435 4.7451 7.2225 7.2244 9.5464 9.5473 10.2863 10.3117 10.9214 10.9788 k = 0.2591 0.1496 0.4231 ( 6715 PWs) bands (ev): -40.9118 -40.9118 -9.1825 -9.1809 -9.1767 -9.1713 -8.7414 -8.7294 -8.7158 -8.7114 -8.7043 -8.7037 -2.6740 -2.6722 0.7807 0.7890 2.7625 2.7887 4.8126 4.8143 7.2458 7.2473 9.4525 9.4534 10.2148 10.2391 10.8462 10.9021 k = 0.2523 0.1456 0.4120 ( 6723 PWs) bands (ev): -40.9118 -40.9118 -9.1823 -9.1810 -9.1769 -9.1717 -8.7413 -8.7298 -8.7159 -8.7115 -8.7044 -8.7038 -2.7479 -2.7463 0.8832 0.8920 2.8279 2.8543 4.8822 4.8840 7.2679 7.2691 9.3616 9.3624 10.1436 10.1665 10.7746 10.8288 k = 0.2455 0.1417 0.4008 ( 6717 PWs) bands (ev): -40.9118 -40.9118 -9.1822 -9.1811 -9.1771 -9.1720 -8.7413 -8.7303 -8.7159 -8.7116 -8.7045 -8.7040 -2.8212 -2.8198 0.9887 0.9979 2.8972 2.9237 4.9520 4.9538 7.2888 7.2896 9.2736 9.2744 10.0731 10.0942 10.7072 10.7592 k = 0.2386 0.1378 0.3897 ( 6725 PWs) bands (ev): -40.9118 -40.9118 -9.1821 -9.1812 -9.1773 -9.1723 -8.7412 -8.7307 -8.7158 -8.7117 -8.7046 -8.7041 -2.8938 -2.8926 1.0970 1.1066 2.9702 2.9969 5.0219 5.0238 7.3082 7.3086 9.1886 9.1894 10.0035 10.0224 10.6441 10.6937 k = 0.2318 0.1338 0.3786 ( 6721 PWs) bands (ev): -40.9118 -40.9118 -9.1819 -9.1813 -9.1776 -9.1727 -8.7412 -8.7312 -8.7158 -8.7118 -8.7047 -8.7043 -2.9655 -2.9644 1.2082 1.2183 3.0467 3.0736 5.0916 5.0936 7.3260 7.3260 9.1067 9.1074 9.9347 9.9511 10.5858 10.6325 k = 0.2250 0.1299 0.3674 ( 6721 PWs) bands (ev): -40.9118 -40.9118 -9.1818 -9.1813 -9.1778 -9.1731 -8.7412 -8.7318 -8.7157 -8.7119 -8.7049 -8.7045 -3.0361 -3.0352 1.3223 1.3328 3.1266 3.1537 5.1609 5.1629 7.3415 7.3420 9.0278 9.0285 9.8668 9.8802 10.5325 10.5759 k = 0.2182 0.1260 0.3563 ( 6723 PWs) bands (ev): -40.9118 -40.9118 -9.1817 -9.1814 -9.1780 -9.1735 -8.7411 -8.7323 -8.7156 -8.7119 -8.7050 -8.7047 -3.1056 -3.1048 1.4392 1.4501 3.2098 3.2371 5.2296 5.2317 7.3552 7.3561 8.9520 8.9527 9.7997 9.8099 10.4844 10.5240 k = 0.2114 0.1220 0.3452 ( 6725 PWs) bands (ev): -40.9119 -40.9119 -9.1816 -9.1815 -9.1782 -9.1739 -8.7411 -8.7328 -8.7155 -8.7120 -8.7052 -8.7049 -3.1737 -3.1731 1.5589 1.5702 3.2962 3.3237 5.2974 5.2995 7.3667 7.3680 8.8792 8.8800 9.7334 9.7399 10.4413 10.4770 k = 0.2045 0.1181 0.3340 ( 6733 PWs) bands (ev): -40.9119 -40.9119 -9.1816 -9.1815 -9.1784 -9.1743 -8.7411 -8.7334 -8.7154 -8.7121 -8.7053 -8.7052 -3.2405 -3.2399 1.6814 1.6931 3.3854 3.4132 5.3640 5.3662 7.3761 7.3778 8.8096 8.8104 9.6676 9.6703 10.4033 10.4346 k = 0.1977 0.1142 0.3229 ( 6717 PWs) bands (ev): -40.9119 -40.9119 -9.1817 -9.1815 -9.1786 -9.1747 -8.7411 -8.7339 -8.7152 -8.7121 -8.7055 -8.7054 -3.3058 -3.3053 1.8067 1.8187 3.4775 3.5055 5.4292 5.4314 7.3833 7.3854 8.7431 8.7439 9.6011 9.6023 10.3701 10.3968 k = 0.1909 0.1102 0.3118 ( 6725 PWs) bands (ev): -40.9119 -40.9119 -9.1818 -9.1814 -9.1788 -9.1752 -8.7411 -8.7344 -8.7151 -8.7122 -8.7057 -8.7057 -3.3694 -3.3691 1.9347 1.9471 3.5723 3.6006 5.4927 5.4950 7.3882 7.3906 8.6797 8.6804 9.5322 9.5375 10.3410 10.3632 k = 0.1841 0.1063 0.3006 ( 6717 PWs) bands (ev): -40.9119 -40.9119 -9.1818 -9.1813 -9.1790 -9.1756 -8.7412 -8.7350 -8.7149 -8.7122 -8.7060 -8.7059 -3.4314 -3.4311 2.0654 2.0781 3.6696 3.6982 5.5542 5.5566 7.3908 7.3935 8.6193 8.6201 9.4636 9.4730 10.3156 10.3329 k = 0.1773 0.1023 0.2895 ( 6717 PWs) bands (ev): -40.9119 -40.9119 -9.1819 -9.1813 -9.1792 -9.1760 -8.7412 -8.7355 -8.7148 -8.7123 -8.7063 -8.7061 -3.4916 -3.4914 2.1988 2.2118 3.7694 3.7981 5.6136 5.6160 7.3913 7.3942 8.5620 8.5628 9.3955 9.4088 10.2929 10.3053 k = 0.1705 0.0984 0.2784 ( 6725 PWs) bands (ev): -40.9119 -40.9119 -9.1820 -9.1813 -9.1793 -9.1764 -8.7412 -8.7360 -8.7146 -8.7123 -8.7066 -8.7064 -3.5500 -3.5498 2.3348 2.3482 3.8713 3.9004 5.6704 5.6728 7.3895 7.3927 8.5078 8.5086 9.3276 9.3449 10.2717 10.2792 k = 0.1636 0.0945 0.2672 ( 6723 PWs) bands (ev): -40.9119 -40.9119 -9.1820 -9.1813 -9.1795 -9.1769 -8.7412 -8.7365 -8.7144 -8.7123 -8.7069 -8.7066 -3.6065 -3.6064 2.4735 2.4872 3.9754 4.0047 5.7246 5.7270 7.3857 7.3890 8.4565 8.4574 9.2602 9.2812 10.2504 10.2529 k = 0.1568 0.0905 0.2561 ( 6729 PWs) bands (ev): -40.9119 -40.9119 -9.1821 -9.1813 -9.1797 -9.1773 -8.7413 -8.7370 -8.7142 -8.7123 -8.7073 -8.7068 -3.6611 -3.6610 2.6147 2.6287 4.0814 4.1110 5.7758 5.7783 7.3799 7.3833 8.4081 8.4090 9.1931 9.2178 10.2245 10.2271 k = 0.1500 0.0866 0.2449 ( 6727 PWs) bands (ev): -40.9119 -40.9119 -9.1821 -9.1813 -9.1799 -9.1777 -8.7413 -8.7375 -8.7141 -8.7123 -8.7076 -8.7071 -3.7136 -3.7135 2.7586 2.7728 4.1891 4.2190 5.8240 5.8265 7.3722 7.3757 8.3625 8.3636 9.1264 9.1546 10.1918 10.1996 k = 0.1432 0.0827 0.2338 ( 6719 PWs) bands (ev): -40.9120 -40.9120 -9.1822 -9.1813 -9.1800 -9.1781 -8.7414 -8.7380 -8.7139 -8.7123 -8.7079 -8.7073 -3.7641 -3.7641 2.9049 2.9194 4.2984 4.3285 5.8689 5.8715 7.3629 7.3664 8.3198 8.3209 9.0601 9.0916 10.1521 10.1652 k = 0.1364 0.0787 0.2227 ( 6719 PWs) bands (ev): -40.9120 -40.9120 -9.1822 -9.1813 -9.1802 -9.1785 -8.7415 -8.7385 -8.7137 -8.7123 -8.7082 -8.7076 -3.8125 -3.8124 3.0536 3.0683 4.4092 4.4395 5.9106 5.9131 7.3520 7.3556 8.2797 8.2809 8.9941 9.0288 10.1024 10.1209 k = 0.1295 0.0748 0.2115 ( 6723 PWs) bands (ev): -40.9120 -40.9120 -9.1823 -9.1814 -9.1803 -9.1789 -8.7416 -8.7389 -8.7135 -8.7122 -8.7085 -8.7079 -3.8587 -3.8587 3.2048 3.2197 4.5210 4.5515 5.9488 5.9514 7.3397 7.3432 8.2421 8.2435 8.9284 8.9661 10.0400 10.0639 k = 0.1227 0.0709 0.2004 ( 6723 PWs) bands (ev): -40.9120 -40.9120 -9.1823 -9.1814 -9.1805 -9.1792 -8.7416 -8.7393 -8.7134 -8.7122 -8.7088 -8.7081 -3.9028 -3.9028 3.3583 3.3734 4.6338 4.6645 5.9837 5.9863 7.3260 7.3295 8.2071 8.2087 8.8629 8.9035 9.9627 9.9916 k = 0.1159 0.0669 0.1893 ( 6723 PWs) bands (ev): -40.9120 -40.9120 -9.1824 -9.1815 -9.1806 -9.1796 -8.7417 -8.7397 -8.7132 -8.7122 -8.7091 -8.7084 -3.9446 -3.9446 3.5141 3.5293 4.7473 4.7781 6.0153 6.0179 7.3112 7.3145 8.1744 8.1762 8.7976 8.8409 9.8691 9.9027 k = 0.1091 0.0630 0.1781 ( 6727 PWs) bands (ev): -40.9120 -40.9120 -9.1824 -9.1815 -9.1807 -9.1799 -8.7418 -8.7401 -8.7130 -8.7121 -8.7094 -8.7087 -3.9842 -3.9842 3.6721 3.6873 4.8611 4.8919 6.0437 6.0462 7.2951 7.2984 8.1440 8.1460 8.7325 8.7783 9.7592 9.7970 k = 0.1023 0.0590 0.1670 ( 6723 PWs) bands (ev): -40.9120 -40.9120 -9.1824 -9.1816 -9.1809 -9.1802 -8.7419 -8.7405 -8.7129 -8.7121 -8.7097 -8.7089 -4.0215 -4.0215 3.8321 3.8475 4.9749 5.0058 6.0689 6.0714 7.2778 7.2811 8.1157 8.1180 8.6676 8.7157 9.6345 9.6759 k = 0.0955 0.0551 0.1559 ( 6723 PWs) bands (ev): -40.9120 -40.9120 -9.1824 -9.1817 -9.1810 -9.1805 -8.7420 -8.7408 -8.7127 -8.7120 -8.7100 -8.7092 -4.0565 -4.0565 3.9942 4.0096 5.0884 5.1192 6.0912 6.0937 7.2593 7.2625 8.0895 8.0921 8.6028 8.6530 9.4970 9.5414 k = 0.0886 0.0512 0.1447 ( 6727 PWs) bands (ev): -40.9120 -40.9120 -9.1825 -9.1817 -9.1812 -9.1808 -8.7421 -8.7412 -8.7126 -8.7120 -8.7102 -8.7094 -4.0892 -4.0892 4.1582 4.1735 5.2011 5.2317 6.1107 6.1132 7.2393 7.2425 8.0652 8.0682 8.5381 8.5903 9.3494 9.3964 k = 0.0818 0.0472 0.1336 ( 6723 PWs) bands (ev): -40.9120 -40.9120 -9.1825 -9.1818 -9.1813 -9.1811 -8.7422 -8.7415 -8.7124 -8.7119 -8.7104 -8.7097 -4.1196 -4.1196 4.3239 4.3391 5.3125 5.3428 6.1277 6.1301 7.2175 7.2208 8.0427 8.0462 8.4737 8.5275 9.1948 9.2439 k = 0.0750 0.0433 0.1225 ( 6727 PWs) bands (ev): -40.9120 -40.9120 -9.1825 -9.1819 -9.1814 -9.1813 -8.7423 -8.7417 -8.7123 -8.7119 -8.7106 -8.7099 -4.1476 -4.1475 4.4912 4.5062 5.4221 5.4519 6.1423 6.1447 7.1935 7.1969 8.0220 8.0260 8.4096 8.4647 9.0358 9.0869 k = 0.0682 0.0394 0.1113 ( 6735 PWs) bands (ev): -40.9121 -40.9121 -9.1825 -9.1819 -9.1816 -9.1815 -8.7424 -8.7420 -8.7122 -8.7118 -8.7108 -8.7101 -4.1732 -4.1732 4.6599 4.6745 5.5291 5.5582 6.1548 6.1572 7.1664 7.1701 8.0029 8.0075 8.3463 8.4022 8.8756 8.9284 k = 0.0614 0.0354 0.1002 ( 6741 PWs) bands (ev): -40.9121 -40.9121 -9.1825 -9.1820 -9.1817 -9.1817 -8.7425 -8.7422 -8.7120 -8.7117 -8.7110 -8.7103 -4.1964 -4.1964 4.8296 4.8439 5.6326 5.6609 6.1654 6.1678 7.1353 7.1394 7.9852 7.9906 8.2841 8.3401 8.7172 8.7714 k = 0.0545 0.0315 0.0891 ( 6741 PWs) bands (ev): -40.9121 -40.9121 -9.1825 -9.1821 -9.1819 -9.1818 -8.7426 -8.7424 -8.7119 -8.7117 -8.7111 -8.7105 -4.2172 -4.2172 5.0002 5.0139 5.7319 5.7589 6.1743 6.1767 7.0988 7.1033 7.9688 7.9752 8.2236 8.2790 8.5637 8.6191 k = 0.0477 0.0276 0.0779 ( 6743 PWs) bands (ev): -40.9121 -40.9121 -9.1825 -9.1821 -9.1820 -9.1819 -8.7427 -8.7425 -8.7119 -8.7116 -8.7113 -8.7107 -4.2355 -4.2355 5.1710 5.1841 5.8256 5.8511 6.1818 6.1843 7.0549 7.0599 7.9532 7.9609 8.1658 8.2193 8.4192 8.4749 k = 0.0409 0.0236 0.0668 ( 6747 PWs) bands (ev): -40.9121 -40.9121 -9.1825 -9.1822 -9.1821 -9.1820 -8.7428 -8.7427 -8.7118 -8.7116 -8.7114 -8.7109 -4.2515 -4.2515 5.3416 5.3539 5.9123 5.9360 6.1881 6.1907 7.0013 7.0068 7.9380 7.9472 8.1122 8.1617 8.2880 8.3427 k = 0.0341 0.0197 0.0557 ( 6751 PWs) bands (ev): -40.9121 -40.9121 -9.1825 -9.1822 -9.1822 -9.1821 -8.7429 -8.7428 -8.7117 -8.7116 -8.7114 -8.7110 -4.2650 -4.2650 5.5110 5.5223 5.9905 6.0120 6.1936 6.1963 6.9357 6.9413 7.9223 7.9332 8.0647 8.1068 8.1759 8.2263 k = 0.0273 0.0157 0.0445 ( 6739 PWs) bands (ev): -40.9121 -40.9121 -9.1825 -9.1823 -9.1823 -9.1822 -8.7429 -8.7429 -8.7116 -8.7115 -8.7115 -8.7112 -4.2760 -4.2760 5.6781 5.6882 6.0582 6.0769 6.1986 6.2014 6.8563 6.8614 7.9050 7.9167 8.0256 8.0547 8.0899 8.1293 k = 0.0205 0.0118 0.0334 ( 6737 PWs) bands (ev): -40.9121 -40.9121 -9.1825 -9.1824 -9.1823 -9.1823 -8.7430 -8.7430 -8.7116 -8.7115 -8.7115 -8.7113 -4.2846 -4.2846 5.8405 5.8491 6.1131 6.1284 6.2042 6.2069 6.7628 6.7668 7.8858 7.8952 7.9968 8.0095 8.0331 8.0546 k = 0.0136 0.0079 0.0223 ( 6741 PWs) bands (ev): -40.9121 -40.9121 -9.1825 -9.1824 -9.1824 -9.1823 -8.7430 -8.7430 -8.7116 -8.7116 -8.7115 -8.7114 -4.2908 -4.2908 5.9930 5.9997 6.1537 6.1643 6.2118 6.2137 6.6581 6.6605 7.8666 7.8707 7.9783 7.9814 7.9961 8.0031 k = 0.0068 0.0039 0.0111 ( 6735 PWs) bands (ev): -40.9121 -40.9121 -9.1824 -9.1824 -9.1824 -9.1824 -8.7431 -8.7431 -8.7115 -8.7115 -8.7115 -8.7115 -4.2945 -4.2945 6.1159 6.1189 6.1880 6.1919 6.2210 6.2215 6.5539 6.5546 7.8516 7.8523 7.9683 7.9686 7.9732 7.9741 k = 0.0000 0.0000 0.0000 ( 6735 PWs) bands (ev): -40.9121 -40.9121 -9.1824 -9.1824 -9.1824 -9.1824 -8.7431 -8.7431 -8.7115 -8.7115 -8.7115 -8.7115 -4.2957 -4.2957 6.1535 6.1535 6.2253 6.2253 6.2253 6.2253 6.4972 6.4972 7.8458 7.8458 7.9651 7.9651 7.9651 7.9651 k = 0.0000 0.0000 0.0000 ( 6735 PWs) bands (ev): -40.9121 -40.9121 -9.1824 -9.1824 -9.1824 -9.1824 -8.7431 -8.7431 -8.7115 -8.7115 -8.7115 -8.7115 -4.2957 -4.2957 6.1535 6.1535 6.2253 6.2253 6.2253 6.2253 6.4972 6.4972 7.8458 7.8458 7.9651 7.9651 7.9651 7.9651 k = 0.0111 0.0064 0.0045 ( 6735 PWs) bands (ev): -40.9121 -40.9121 -9.1824 -9.1824 -9.1824 -9.1824 -8.7431 -8.7431 -8.7115 -8.7115 -8.7115 -8.7115 -4.2945 -4.2945 6.1162 6.1162 6.1909 6.1909 6.2221 6.2223 6.5535 6.5535 7.8520 7.8520 7.9689 7.9689 7.9731 7.9731 k = 0.0222 0.0128 0.0091 ( 6735 PWs) bands (ev): -40.9121 -40.9121 -9.1825 -9.1824 -9.1824 -9.1823 -8.7430 -8.7430 -8.7116 -8.7115 -8.7115 -8.7114 -4.2908 -4.2908 5.9899 5.9899 6.1693 6.1693 6.2130 6.2133 6.6550 6.6550 7.8696 7.8696 7.9803 7.9803 7.9983 7.9983 k = 0.0333 0.0192 0.0136 ( 6756 PWs) bands (ev): -40.9121 -40.9121 -9.1825 -9.1823 -9.1823 -9.1823 -8.7430 -8.7430 -8.7116 -8.7116 -8.7115 -8.7113 -4.2847 -4.2847 5.8316 5.8316 6.1518 6.1518 6.1981 6.1986 6.7528 6.7528 7.8963 7.8963 7.9988 7.9988 8.0437 8.0437 k = 0.0444 0.0257 0.0181 ( 6738 PWs) bands (ev): -40.9121 -40.9121 -9.1825 -9.1823 -9.1823 -9.1822 -8.7429 -8.7429 -8.7116 -8.7116 -8.7115 -8.7112 -4.2761 -4.2761 5.6617 5.6617 6.1304 6.1304 6.1780 6.1787 6.8345 6.8345 7.9291 7.9291 8.0239 8.0240 8.1119 8.1119 k = 0.0556 0.0321 0.0227 ( 6738 PWs) bands (ev): -40.9121 -40.9121 -9.1825 -9.1822 -9.1822 -9.1821 -8.7428 -8.7428 -8.7117 -8.7117 -8.7114 -8.7110 -4.2651 -4.2651 5.4856 5.4856 6.1047 6.1047 6.1531 6.1540 6.8969 6.8969 7.9661 7.9661 8.0548 8.0549 8.2035 8.2035 k = 0.0667 0.0385 0.0272 ( 6738 PWs) bands (ev): -40.9121 -40.9121 -9.1825 -9.1821 -9.1821 -9.1821 -8.7427 -8.7427 -8.7117 -8.7117 -8.7113 -8.7108 -4.2517 -4.2517 5.3057 5.3057 6.0750 6.0750 6.1242 6.1252 6.9404 6.9404 8.0065 8.0065 8.0907 8.0909 8.3159 8.3159 k = 0.0778 0.0449 0.0318 ( 6726 PWs) bands (ev): -40.9121 -40.9121 -9.1825 -9.1820 -9.1820 -9.1820 -8.7426 -8.7426 -8.7118 -8.7118 -8.7112 -8.7107 -4.2358 -4.2358 5.1234 5.1234 6.0420 6.0420 6.0919 6.0930 6.9672 6.9672 8.0496 8.0496 8.1307 8.1310 8.4452 8.4452 k = 0.0889 0.0513 0.0363 ( 6726 PWs) bands (ev): -40.9121 -40.9121 -9.1825 -9.1819 -9.1819 -9.1819 -8.7425 -8.7425 -8.7119 -8.7119 -8.7111 -8.7104 -4.2175 -4.2175 4.9397 4.9397 6.0061 6.0061 6.0568 6.0580 6.9803 6.9803 8.0952 8.0952 8.1737 8.1741 8.5875 8.5875 k = 0.1000 0.0577 0.0408 ( 6735 PWs) bands (ev): -40.9121 -40.9121 -9.1825 -9.1818 -9.1818 -9.1818 -8.7424 -8.7424 -8.7120 -8.7120 -8.7109 -8.7102 -4.1969 -4.1969 4.7553 4.7553 5.9681 5.9681 6.0195 6.0208 6.9825 6.9825 8.1423 8.1423 8.2188 8.2193 8.7390 8.7390 k = 0.1111 0.0642 0.0454 ( 6720 PWs) bands (ev): -40.9120 -40.9120 -9.1824 -9.1817 -9.1817 -9.1817 -8.7422 -8.7422 -8.7121 -8.7121 -8.7107 -8.7100 -4.1738 -4.1738 4.5707 4.5707 5.9284 5.9284 5.9804 5.9818 6.9761 6.9761 8.1904 8.1904 8.2650 8.2656 8.8971 8.8971 k = 0.1222 0.0706 0.0499 ( 6720 PWs) bands (ev): -40.9120 -40.9120 -9.1824 -9.1817 -9.1815 -9.1815 -8.7420 -8.7420 -8.7122 -8.7122 -8.7105 -8.7097 -4.1484 -4.1484 4.3864 4.3864 5.8874 5.8874 5.9402 5.9417 6.9632 6.9632 8.2384 8.2384 8.3113 8.3120 9.0595 9.0595 k = 0.1333 0.0770 0.0544 ( 6699 PWs) bands (ev): -40.9120 -40.9120 -9.1823 -9.1816 -9.1814 -9.1814 -8.7418 -8.7418 -8.7124 -8.7124 -8.7103 -8.7094 -4.1206 -4.1206 4.2026 4.2026 5.8458 5.8458 5.8992 5.9007 6.9451 6.9451 8.2855 8.2855 8.3567 8.3576 9.2247 9.2247 k = 0.1444 0.0834 0.0590 ( 6699 PWs) bands (ev): -40.9120 -40.9120 -9.1823 -9.1815 -9.1812 -9.1812 -8.7416 -8.7416 -8.7125 -8.7125 -8.7101 -8.7091 -4.0905 -4.0905 4.0198 4.0198 5.8037 5.8037 5.8578 5.8594 6.9229 6.9229 8.3308 8.3308 8.4003 8.4013 9.3915 9.3915 k = 0.1556 0.0898 0.0635 ( 6705 PWs) bands (ev): -40.9120 -40.9120 -9.1822 -9.1814 -9.1811 -9.1811 -8.7414 -8.7414 -8.7126 -8.7126 -8.7098 -8.7088 -4.0581 -4.0581 3.8380 3.8380 5.7615 5.7615 5.8162 5.8178 6.8977 6.8977 8.3735 8.3735 8.4412 8.4423 9.5591 9.5591 k = 0.1667 0.0962 0.0680 ( 6711 PWs) bands (ev): -40.9120 -40.9120 -9.1822 -9.1813 -9.1809 -9.1809 -8.7412 -8.7412 -8.7128 -8.7128 -8.7096 -8.7085 -4.0235 -4.0235 3.6577 3.6577 5.7195 5.7195 5.7748 5.7765 6.8700 6.8700 8.4127 8.4127 8.4785 8.4796 9.7268 9.7268 k = 0.1778 0.1026 0.0726 ( 6717 PWs) bands (ev): -40.9120 -40.9120 -9.1821 -9.1812 -9.1807 -9.1807 -8.7410 -8.7410 -8.7129 -8.7129 -8.7093 -8.7082 -3.9866 -3.9866 3.4789 3.4789 5.6780 5.6780 5.7338 5.7355 6.8405 6.8405 8.4478 8.4478 8.5115 8.5127 9.8942 9.8942 k = 0.1889 0.1091 0.0771 ( 6717 PWs) bands (ev): -40.9120 -40.9120 -9.1821 -9.1811 -9.1805 -9.1805 -8.7407 -8.7407 -8.7131 -8.7131 -8.7090 -8.7078 -3.9475 -3.9475 3.3019 3.3019 5.6370 5.6370 5.6934 5.6951 6.8097 6.8097 8.4780 8.4780 8.5395 8.5408 10.0610 10.0610 k = 0.2000 0.1155 0.0816 ( 6693 PWs) bands (ev): -40.9120 -40.9120 -9.1820 -9.1810 -9.1803 -9.1803 -8.7405 -8.7405 -8.7133 -8.7133 -8.7086 -8.7075 -3.9063 -3.9063 3.1269 3.1269 5.5968 5.5968 5.6537 5.6554 6.7779 6.7779 8.5029 8.5029 8.5620 8.5634 10.2270 10.2270 k = 0.2111 0.1219 0.0862 ( 6711 PWs) bands (ev): -40.9120 -40.9120 -9.1819 -9.1809 -9.1801 -9.1801 -8.7402 -8.7402 -8.7134 -8.7134 -8.7083 -8.7071 -3.8630 -3.8630 2.9539 2.9539 5.5575 5.5575 5.6150 5.6167 6.7455 6.7455 8.5222 8.5222 8.5789 8.5802 10.3918 10.3918 k = 0.2222 0.1283 0.0907 ( 6711 PWs) bands (ev): -40.9120 -40.9120 -9.1818 -9.1808 -9.1799 -9.1799 -8.7400 -8.7400 -8.7136 -8.7136 -8.7080 -8.7068 -3.8177 -3.8177 2.7832 2.7832 5.5192 5.5192 5.5772 5.5789 6.7128 6.7128 8.5358 8.5358 8.5899 8.5913 10.5556 10.5556 k = 0.2333 0.1347 0.0953 ( 6711 PWs) bands (ev): -40.9120 -40.9120 -9.1817 -9.1807 -9.1797 -9.1797 -8.7397 -8.7397 -8.7138 -8.7138 -8.7076 -8.7064 -3.7703 -3.7703 2.6150 2.6150 5.4821 5.4821 5.5405 5.5422 6.6801 6.6801 8.5437 8.5437 8.5953 8.5966 10.7180 10.7180 k = 0.2444 0.1411 0.0998 ( 6708 PWs) bands (ev): -40.9119 -40.9119 -9.1817 -9.1806 -9.1795 -9.1795 -8.7394 -8.7394 -8.7140 -8.7140 -8.7073 -8.7061 -3.7211 -3.7211 2.4493 2.4493 5.4461 5.4461 5.5051 5.5068 6.6476 6.6476 8.5462 8.5462 8.5952 8.5964 10.8791 10.8791 k = 0.2556 0.1475 0.1043 ( 6702 PWs) bands (ev): -40.9119 -40.9119 -9.1816 -9.1805 -9.1793 -9.1793 -8.7392 -8.7392 -8.7141 -8.7141 -8.7069 -8.7057 -3.6701 -3.6701 2.2863 2.2863 5.4115 5.4115 5.4709 5.4725 6.6154 6.6154 8.5436 8.5436 8.5900 8.5912 11.0385 11.0385 k = 0.2667 0.1540 0.1089 ( 6721 PWs) bands (ev): -40.9119 -40.9119 -9.1815 -9.1804 -9.1791 -9.1791 -8.7389 -8.7389 -8.7143 -8.7143 -8.7066 -8.7054 -3.6174 -3.6174 2.1262 2.1262 5.3782 5.3782 5.4380 5.4397 6.5838 6.5838 8.5365 8.5365 8.5804 8.5815 11.1961 11.1961 k = 0.2778 0.1604 0.1134 ( 6721 PWs) bands (ev): -40.9119 -40.9119 -9.1814 -9.1803 -9.1789 -9.1789 -8.7386 -8.7386 -8.7145 -8.7145 -8.7062 -8.7050 -3.5631 -3.5631 1.9693 1.9693 5.3463 5.3463 5.4065 5.4081 6.5529 6.5529 8.5253 8.5253 8.5668 8.5679 11.3514 11.3514 k = 0.2889 0.1668 0.1179 ( 6730 PWs) bands (ev): -40.9119 -40.9119 -9.1813 -9.1803 -9.1787 -9.1787 -8.7384 -8.7384 -8.7146 -8.7146 -8.7059 -8.7047 -3.5073 -3.5073 1.8156 1.8156 5.3158 5.3158 5.3765 5.3781 6.5228 6.5228 8.5108 8.5108 8.5500 8.5510 11.5038 11.5038 k = 0.3000 0.1732 0.1225 ( 6736 PWs) bands (ev): -40.9119 -40.9119 -9.1812 -9.1802 -9.1785 -9.1785 -8.7381 -8.7381 -8.7148 -8.7148 -8.7055 -8.7044 -3.4502 -3.4502 1.6653 1.6653 5.2868 5.2868 5.3479 5.3494 6.4938 6.4938 8.4935 8.4935 8.5306 8.5315 11.6519 11.6519 k = 0.3111 0.1796 0.1270 ( 6748 PWs) bands (ev): -40.9119 -40.9119 -9.1811 -9.1801 -9.1783 -9.1783 -8.7379 -8.7379 -8.7150 -8.7150 -8.7052 -8.7040 -3.3920 -3.3920 1.5188 1.5188 5.2593 5.2593 5.3208 5.3222 6.4657 6.4657 8.4740 8.4740 8.5092 8.5099 11.7939 11.7939 k = 0.3222 0.1860 0.1315 ( 6748 PWs) bands (ev): -40.9119 -40.9119 -9.1810 -9.1801 -9.1781 -9.1781 -8.7376 -8.7376 -8.7151 -8.7151 -8.7048 -8.7037 -3.3328 -3.3328 1.3761 1.3761 5.2333 5.2333 5.2952 5.2966 6.4389 6.4389 8.4530 8.4530 8.4863 8.4870 11.9263 11.9263 k = 0.3333 0.1925 0.1361 ( 6748 PWs) bands (ev): -40.9119 -40.9119 -9.1809 -9.1800 -9.1779 -9.1779 -8.7374 -8.7374 -8.7153 -8.7153 -8.7045 -8.7034 -3.2730 -3.2730 1.2377 1.2377 5.2088 5.2088 5.2711 5.2724 6.4133 6.4133 8.4309 8.4309 8.4626 8.4632 12.0441 12.0441 k = 0.3444 0.1989 0.1406 ( 6748 PWs) bands (ev): -40.9119 -40.9119 -9.1808 -9.1799 -9.1778 -9.1778 -8.7372 -8.7372 -8.7154 -8.7154 -8.7041 -8.7031 -3.2128 -3.2128 1.1039 1.1039 5.1859 5.1859 5.2486 5.2498 6.3890 6.3890 8.4084 8.4084 8.4385 8.4390 12.1416 12.1416 k = 0.3556 0.2053 0.1452 ( 6730 PWs) bands (ev): -40.9119 -40.9119 -9.1807 -9.1799 -9.1776 -9.1776 -8.7370 -8.7370 -8.7156 -8.7156 -8.7038 -8.7029 -3.1525 -3.1525 0.9749 0.9749 5.1646 5.1646 5.2276 5.2288 6.3662 6.3662 8.3857 8.3857 8.4144 8.4149 12.2157 12.2157 k = 0.3667 0.2117 0.1497 ( 6733 PWs) bands (ev): -40.9119 -40.9119 -9.1806 -9.1799 -9.1775 -9.1775 -8.7367 -8.7367 -8.7157 -8.7157 -8.7035 -8.7026 -3.0925 -3.0925 0.8511 0.8511 5.1449 5.1449 5.2081 5.2093 6.3448 6.3448 8.3634 8.3634 8.3908 8.3912 12.2687 12.2687 k = 0.3778 0.2181 0.1542 ( 6721 PWs) bands (ev): -40.9118 -40.9118 -9.1806 -9.1798 -9.1773 -9.1773 -8.7366 -8.7366 -8.7158 -8.7158 -8.7032 -8.7024 -3.0332 -3.0332 0.7332 0.7332 5.1267 5.1267 5.1902 5.1913 6.3250 6.3250 8.3417 8.3417 8.3680 8.3683 12.3061 12.3061 k = 0.3889 0.2245 0.1588 ( 6718 PWs) bands (ev): -40.9118 -40.9118 -9.1805 -9.1798 -9.1772 -9.1772 -8.7364 -8.7364 -8.7159 -8.7159 -8.7030 -8.7022 -2.9752 -2.9752 0.6215 0.6215 5.1101 5.1101 5.1739 5.1749 6.3067 6.3067 8.3210 8.3210 8.3463 8.3466 12.3331 12.3331 k = 0.4000 0.2309 0.1633 ( 6724 PWs) bands (ev): -40.9118 -40.9118 -9.1804 -9.1798 -9.1771 -9.1771 -8.7362 -8.7362 -8.7160 -8.7160 -8.7027 -8.7020 -2.9190 -2.9190 0.5167 0.5167 5.0951 5.0951 5.1592 5.1601 6.2901 6.2901 8.3016 8.3016 8.3260 8.3262 12.3533 12.3533 k = 0.4111 0.2374 0.1678 ( 6718 PWs) bands (ev): -40.9118 -40.9118 -9.1803 -9.1798 -9.1769 -9.1769 -8.7361 -8.7361 -8.7161 -8.7161 -8.7025 -8.7018 -2.8653 -2.8653 0.4195 0.4195 5.0816 5.0816 5.1460 5.1468 6.2751 6.2751 8.2837 8.2837 8.3072 8.3074 12.3689 12.3689 k = 0.4222 0.2438 0.1724 ( 6724 PWs) bands (ev): -40.9118 -40.9118 -9.1802 -9.1798 -9.1768 -9.1768 -8.7359 -8.7359 -8.7162 -8.7162 -8.7022 -8.7017 -2.8149 -2.8149 0.3306 0.3306 5.0698 5.0698 5.1344 5.1351 6.2617 6.2617 8.2674 8.2674 8.2902 8.2904 12.3811 12.3811 k = 0.4333 0.2502 0.1769 ( 6736 PWs) bands (ev): -40.9118 -40.9118 -9.1802 -9.1797 -9.1768 -9.1768 -8.7358 -8.7358 -8.7163 -8.7163 -8.7020 -8.7016 -2.7686 -2.7686 0.2510 0.2510 5.0595 5.0595 5.1243 5.1249 6.2502 6.2502 8.2530 8.2530 8.2752 8.2753 12.3907 12.3907 k = 0.4444 0.2566 0.1814 ( 6727 PWs) bands (ev): -40.9118 -40.9118 -9.1801 -9.1798 -9.1767 -9.1767 -8.7357 -8.7357 -8.7164 -8.7164 -8.7019 -8.7015 -2.7272 -2.7272 0.1814 0.1814 5.0508 5.0508 5.1158 5.1163 6.2403 6.2403 8.2405 8.2405 8.2623 8.2624 12.3984 12.3984 k = 0.4556 0.2630 0.1860 ( 6733 PWs) bands (ev): -40.9118 -40.9118 -9.1801 -9.1798 -9.1766 -9.1766 -8.7356 -8.7356 -8.7164 -8.7164 -8.7017 -8.7014 -2.6917 -2.6917 0.1227 0.1227 5.0437 5.0437 5.1089 5.1093 6.2322 6.2322 8.2302 8.2302 8.2516 8.2516 12.4043 12.4043 k = 0.4667 0.2694 0.1905 ( 6730 PWs) bands (ev): -40.9118 -40.9118 -9.1800 -9.1798 -9.1766 -9.1766 -8.7356 -8.7356 -8.7165 -8.7165 -8.7016 -8.7013 -2.6630 -2.6630 0.0760 0.0760 5.0382 5.0382 5.1035 5.1038 6.2259 6.2259 8.2221 8.2221 8.2431 8.2432 12.4088 12.4088 k = 0.4778 0.2758 0.1951 ( 6742 PWs) bands (ev): -40.9118 -40.9118 -9.1799 -9.1798 -9.1765 -9.1765 -8.7355 -8.7355 -8.7165 -8.7165 -8.7015 -8.7013 -2.6418 -2.6418 0.0420 0.0420 5.0342 5.0342 5.0996 5.0998 6.2214 6.2214 8.2163 8.2163 8.2371 8.2371 12.4119 12.4119 k = 0.4889 0.2823 0.1996 ( 6754 PWs) bands (ev): -40.9118 -40.9118 -9.1799 -9.1798 -9.1765 -9.1765 -8.7355 -8.7355 -8.7165 -8.7165 -8.7014 -8.7013 -2.6288 -2.6288 0.0213 0.0213 5.0319 5.0319 5.0974 5.0975 6.2187 6.2187 8.2127 8.2127 8.2334 8.2334 12.4137 12.4137 k = 0.5000 0.2887 0.2041 ( 6754 PWs) bands (ev): -40.9118 -40.9118 -9.1799 -9.1799 -9.1765 -9.1765 -8.7355 -8.7355 -8.7165 -8.7165 -8.7014 -8.7014 -2.6244 -2.6244 0.0143 0.0143 5.0311 5.0311 5.0966 5.0966 6.2178 6.2178 8.2116 8.2116 8.2322 8.2322 12.4143 12.4143 k = 0.5000 0.2887 0.2041 ( 6754 PWs) bands (ev): -40.9118 -40.9118 -9.1799 -9.1799 -9.1765 -9.1765 -8.7355 -8.7355 -8.7165 -8.7165 -8.7014 -8.7014 -2.6244 -2.6244 0.0143 0.0143 5.0311 5.0311 5.0966 5.0966 6.2178 6.2178 8.2116 8.2116 8.2322 8.2322 12.4143 12.4143 k = 0.5039 0.2774 0.2105 ( 6754 PWs) bands (ev): -40.9118 -40.9118 -9.1799 -9.1799 -9.1768 -9.1762 -8.7359 -8.7351 -8.7166 -8.7164 -8.7014 -8.7014 -2.6232 -2.6231 0.0145 0.0146 5.0147 5.0201 5.0845 5.0852 6.2359 6.2406 8.2141 8.2154 8.2359 8.2360 12.4183 12.4199 k = 0.5078 0.2661 0.2169 ( 6738 PWs) bands (ev): -40.9118 -40.9118 -9.1799 -9.1799 -9.1770 -9.1759 -8.7363 -8.7346 -8.7167 -8.7163 -8.7014 -8.7014 -2.6195 -2.6192 0.0152 0.0154 4.9626 4.9736 5.0612 5.0634 6.2908 6.2994 8.2206 8.2233 8.2496 8.2500 12.4317 12.4350 k = 0.5117 0.2548 0.2233 ( 6732 PWs) bands (ev): -40.9118 -40.9118 -9.1800 -9.1799 -9.1771 -9.1756 -8.7367 -8.7342 -8.7167 -8.7161 -8.7014 -8.7014 -2.6132 -2.6128 0.0164 0.0167 4.8756 4.8897 5.0384 5.0408 6.3722 6.3834 8.2287 8.2326 8.2765 8.2769 12.4541 12.4591 k = 0.5156 0.2436 0.2296 ( 6732 PWs) bands (ev): -40.9118 -40.9118 -9.1801 -9.1799 -9.1772 -9.1753 -8.7370 -8.7338 -8.7168 -8.7159 -8.7015 -8.7014 -2.6044 -2.6039 0.0180 0.0184 4.7659 4.7817 5.0132 5.0154 6.4693 6.4822 8.2399 8.2446 8.3156 8.3158 12.4847 12.4914 k = 0.5195 0.2323 0.2360 ( 6726 PWs) bands (ev): -40.9118 -40.9118 -9.1802 -9.1800 -9.1773 -9.1749 -8.7374 -8.7334 -8.7168 -8.7158 -8.7015 -8.7015 -2.5931 -2.5924 0.0200 0.0205 4.6426 4.6596 4.9837 4.9857 6.5735 6.5872 8.2564 8.2617 8.3657 8.3658 12.5221 12.5307 k = 0.5234 0.2210 0.2424 ( 6724 PWs) bands (ev): -40.9118 -40.9118 -9.1804 -9.1800 -9.1773 -9.1746 -8.7378 -8.7329 -8.7168 -8.7156 -8.7016 -8.7016 -2.5793 -2.5784 0.0222 0.0228 4.5114 4.5291 4.9497 4.9515 6.6780 6.6921 8.2803 8.2861 8.4259 8.4259 12.5638 12.5747 k = 0.5273 0.2097 0.2488 ( 6726 PWs) bands (ev): -40.9118 -40.9118 -9.1806 -9.1800 -9.1772 -9.1742 -8.7381 -8.7325 -8.7167 -8.7153 -8.7017 -8.7016 -2.5630 -2.5620 0.0245 0.0253 4.3756 4.3940 4.9115 4.9132 6.7776 6.7916 8.3142 8.3202 8.4953 8.4954 12.6052 12.6188 k = 0.5312 0.1985 0.2552 ( 6728 PWs) bands (ev): -40.9118 -40.9118 -9.1809 -9.1800 -9.1771 -9.1739 -8.7385 -8.7321 -8.7167 -8.7151 -8.7017 -8.7017 -2.5442 -2.5430 0.0269 0.0277 4.2377 4.2566 4.8697 4.8712 6.8683 6.8817 8.3604 8.3663 8.5734 8.5736 12.6364 12.6535 k = 0.5352 0.1872 0.2615 ( 6728 PWs) bands (ev): -40.9118 -40.9118 -9.1811 -9.1801 -9.1770 -9.1735 -8.7388 -8.7317 -8.7166 -8.7148 -8.7018 -8.7018 -2.5229 -2.5216 0.0290 0.0301 4.0994 4.1187 4.8247 4.8263 6.9469 6.9592 8.4211 8.4265 8.6593 8.6597 12.6372 12.6586 k = 0.5391 0.1759 0.2679 ( 6736 PWs) bands (ev): -40.9118 -40.9118 -9.1813 -9.1801 -9.1769 -9.1732 -8.7391 -8.7313 -8.7165 -8.7146 -8.7020 -8.7019 -2.4991 -2.4977 0.0308 0.0320 3.9617 3.9815 4.7773 4.7788 7.0112 7.0222 8.4974 8.5021 8.7526 8.7530 12.5839 12.6082 k = 0.5430 0.1646 0.2743 ( 6729 PWs) bands (ev): -40.9118 -40.9118 -9.1816 -9.1801 -9.1767 -9.1729 -8.7394 -8.7309 -8.7164 -8.7143 -8.7021 -8.7019 -2.4730 -2.4713 0.0321 0.0334 3.8257 3.8459 4.7279 4.7294 7.0606 7.0700 8.5896 8.5933 8.8525 8.8529 12.4796 12.5047 k = 0.5469 0.1534 0.2807 ( 6725 PWs) bands (ev): -40.9118 -40.9118 -9.1818 -9.1801 -9.1766 -9.1726 -8.7396 -8.7305 -8.7163 -8.7140 -8.7022 -8.7020 -2.4444 -2.4425 0.0324 0.0340 3.6923 3.7129 4.6771 4.6785 7.0956 7.1034 8.6967 8.6993 8.9584 8.9589 12.3471 12.3723 k = 0.5508 0.1421 0.2870 ( 6728 PWs) bands (ev): -40.9118 -40.9118 -9.1821 -9.1800 -9.1764 -9.1722 -8.7399 -8.7301 -8.7161 -8.7137 -8.7024 -8.7021 -2.4134 -2.4114 0.0317 0.0334 3.5622 3.5832 4.6253 4.6266 7.1176 7.1238 8.8168 8.8184 9.0698 9.0703 12.2021 12.2272 k = 0.5547 0.1308 0.2934 ( 6734 PWs) bands (ev): -40.9118 -40.9118 -9.1823 -9.1800 -9.1762 -9.1720 -8.7401 -8.7298 -8.7160 -8.7134 -8.7025 -8.7022 -2.3801 -2.3779 0.0294 0.0313 3.4361 3.4575 4.5729 4.5742 7.1287 7.1333 8.9476 8.9483 9.1861 9.1867 12.0519 12.0771 k = 0.5586 0.1195 0.2998 ( 6733 PWs) bands (ev): -40.9118 -40.9118 -9.1825 -9.1800 -9.1760 -9.1717 -8.7404 -8.7295 -8.7158 -8.7131 -8.7027 -8.7023 -2.3445 -2.3421 0.0254 0.0275 3.3147 3.3365 4.5202 4.5215 7.1307 7.1340 9.0866 9.0867 9.3067 9.3074 11.9002 11.9258 k = 0.5625 0.1083 0.3062 ( 6731 PWs) bands (ev): -40.9118 -40.9118 -9.1827 -9.1800 -9.1758 -9.1714 -8.7406 -8.7292 -8.7155 -8.7128 -8.7028 -8.7024 -2.3066 -2.3040 0.0191 0.0214 3.1985 3.2207 4.4677 4.4690 7.1257 7.1277 9.2310 9.2316 9.4313 9.4321 11.7495 11.7755 k = 0.5664 0.0970 0.3126 ( 6735 PWs) bands (ev): -40.9118 -40.9118 -9.1829 -9.1799 -9.1756 -9.1712 -8.7408 -8.7289 -8.7153 -8.7125 -8.7030 -8.7025 -2.2666 -2.2637 0.0103 0.0127 3.0884 3.1110 4.4157 4.4169 7.1151 7.1160 9.3789 9.3797 9.5593 9.5601 11.6017 11.6283 k = 0.5703 0.0857 0.3189 ( 6745 PWs) bands (ev): -40.9118 -40.9118 -9.1831 -9.1799 -9.1754 -9.1709 -8.7409 -8.7286 -8.7150 -8.7122 -8.7032 -8.7026 -2.2244 -2.2214 -0.0016 0.0010 2.9848 3.0078 4.3643 4.3655 7.1004 7.1004 9.5276 9.5284 9.6902 9.6910 11.4591 11.4863 k = 0.5742 0.0744 0.3253 ( 6741 PWs) bands (ev): -40.9118 -40.9118 -9.1833 -9.1798 -9.1752 -9.1707 -8.7411 -8.7284 -8.7148 -8.7119 -8.7034 -8.7027 -2.1802 -2.1769 -0.0169 -0.0141 2.8884 2.9118 4.3138 4.3150 7.0819 7.0828 9.6734 9.6739 9.8235 9.8243 11.3246 11.3527 k = 0.5781 0.0631 0.3317 ( 6735 PWs) bands (ev): -40.9118 -40.9118 -9.1834 -9.1798 -9.1751 -9.1705 -8.7413 -8.7282 -8.7145 -8.7117 -8.7035 -8.7027 -2.1341 -2.1306 -0.0359 -0.0330 2.7998 2.8235 4.2644 4.2657 7.0615 7.0630 9.8111 9.8112 9.9586 9.9593 11.2031 11.2321 k = 0.5820 0.0519 0.3381 ( 6733 PWs) bands (ev): -40.9118 -40.9118 -9.1836 -9.1798 -9.1749 -9.1704 -8.7414 -8.7280 -8.7141 -8.7114 -8.7037 -8.7028 -2.0862 -2.0825 -0.0590 -0.0560 2.7195 2.7436 4.2164 4.2176 7.0397 7.0418 9.9315 9.9324 10.0950 10.0953 11.1026 11.1326 k = 0.5859 0.0406 0.3445 ( 6733 PWs) bands (ev): -40.9118 -40.9118 -9.1837 -9.1797 -9.1747 -9.1702 -8.7415 -8.7279 -8.7138 -8.7112 -8.7039 -8.7028 -2.0367 -2.0327 -0.0864 -0.0833 2.6480 2.6724 4.1697 4.1709 7.0173 7.0198 10.0221 10.0233 10.2319 10.2319 11.0365 11.0668 k = 0.5898 0.0293 0.3508 ( 6739 PWs) bands (ev): -40.9118 -40.9118 -9.1838 -9.1797 -9.1745 -9.1701 -8.7416 -8.7278 -8.7135 -8.7109 -8.7041 -8.7028 -1.9859 -1.9816 -0.1180 -0.1150 2.5856 2.6102 4.1247 4.1259 6.9946 6.9976 10.0672 10.0672 10.3683 10.3687 11.0210 11.0501 k = 0.5938 0.0180 0.3572 ( 6733 PWs) bands (ev): -40.9118 -40.9118 -9.1840 -9.1796 -9.1743 -9.1700 -8.7417 -8.7277 -8.7131 -8.7107 -8.7043 -8.7028 -1.9340 -1.9294 -0.1539 -0.1510 2.5326 2.5574 4.0814 4.0826 6.9721 6.9754 10.0554 10.0581 10.5039 10.5046 11.0643 11.0906 k = 0.5977 0.0068 0.3636 ( 6731 PWs) bands (ev): -40.9117 -40.9117 -9.1841 -9.1796 -9.1742 -9.1699 -8.7417 -8.7277 -8.7128 -8.7105 -8.7045 -8.7028 -1.8814 -1.8765 -0.1937 -0.1909 2.4890 2.5140 4.0399 4.0411 6.9501 6.9537 9.9964 10.0024 10.6376 10.6384 11.1573 11.1804 k = 0.6016-0.0045 0.3700 ( 6735 PWs) bands (ev): -40.9117 -40.9117 -9.1841 -9.1795 -9.1740 -9.1698 -8.7418 -8.7277 -8.7124 -8.7104 -8.7046 -8.7028 -1.8286 -1.8234 -0.2367 -0.2342 2.4549 2.4799 4.0004 4.0015 6.9289 6.9328 9.9069 9.9156 10.7683 10.7691 11.2830 11.3033 k = 0.6055-0.0158 0.3764 ( 6739 PWs) bands (ev): -40.9117 -40.9117 -9.1842 -9.1795 -9.1739 -9.1698 -8.7418 -8.7277 -8.7121 -8.7103 -8.7048 -8.7028 -1.7762 -1.7707 -0.2823 -0.2801 2.4300 2.4550 3.9628 3.9640 6.9087 6.9128 9.8000 9.8109 10.8945 10.8954 11.4272 11.4453 k = 0.6094-0.0271 0.3827 ( 6740 PWs) bands (ev): -40.9117 -40.9117 -9.1843 -9.1794 -9.1737 -9.1697 -8.7418 -8.7277 -8.7118 -8.7102 -8.7050 -8.7027 -1.7252 -1.7193 -0.3291 -0.3273 2.4141 2.4391 3.9274 3.9285 6.8896 6.8939 9.6840 9.6964 11.0148 11.0158 11.5801 11.5966 k = 0.6133-0.0383 0.3891 ( 6744 PWs) bands (ev): -40.9117 -40.9117 -9.1843 -9.1794 -9.1736 -9.1697 -8.7418 -8.7278 -8.7114 -8.7101 -8.7051 -8.7026 -1.6766 -1.6705 -0.3757 -0.3742 2.4066 2.4316 3.8941 3.8952 6.8719 6.8763 9.5633 9.5768 11.1278 11.1288 11.7341 11.7492 k = 0.6172-0.0496 0.3955 ( 6744 PWs) bands (ev): -40.9117 -40.9117 -9.1844 -9.1794 -9.1735 -9.1697 -8.7418 -8.7279 -8.7111 -8.7100 -8.7052 -8.7026 -1.6322 -1.6258 -0.4199 -0.4188 2.4073 2.4321 3.8631 3.8642 6.8557 6.8602 9.4407 9.4551 11.2319 11.2330 11.8805 11.8944 k = 0.6211-0.0609 0.4019 ( 6748 PWs) bands (ev): -40.9117 -40.9117 -9.1844 -9.1793 -9.1734 -9.1698 -8.7418 -8.7280 -8.7108 -8.7100 -8.7054 -8.7025 -1.5939 -1.5872 -0.4593 -0.4586 2.4155 2.4402 3.8343 3.8354 6.8411 6.8457 9.3179 9.3329 11.3258 11.3269 12.0054 12.0183 k = 0.6250-0.0722 0.4082 ( 6749 PWs) bands (ev): -40.9117 -40.9117 -9.1844 -9.1793 -9.1733 -9.1698 -8.7417 -8.7282 -8.7106 -8.7099 -8.7055 -8.7024 -1.5642 -1.5573 -0.4909 -0.4905 2.4307 2.4553 3.8079 3.8089 6.8282 6.8329 9.1958 9.2114 11.4085 11.4097 12.0892 12.1016 k = 0.6250-0.0722 0.4082 ( 6749 PWs) bands (ev): -40.9117 -40.9117 -9.1844 -9.1793 -9.1733 -9.1698 -8.7417 -8.7282 -8.7106 -8.7099 -8.7055 -8.7024 -1.5642 -1.5573 -0.4909 -0.4905 2.4307 2.4553 3.8079 3.8089 6.8282 6.8329 9.1958 9.2114 11.4085 11.4097 12.0892 12.1016 k = 0.6184-0.0684 0.4190 ( 6753 PWs) bands (ev): -40.9117 -40.9117 -9.1844 -9.1793 -9.1733 -9.1698 -8.7417 -8.7281 -8.7106 -8.7099 -8.7055 -8.7024 -1.5631 -1.5562 -0.4916 -0.4912 2.4315 2.4561 3.7995 3.8036 6.8390 6.8445 9.1964 9.2119 11.3898 11.3947 12.0764 12.0883 k = 0.6118-0.0646 0.4297 ( 6739 PWs) bands (ev): -40.9117 -40.9117 -9.1845 -9.1792 -9.1733 -9.1698 -8.7418 -8.7281 -8.7107 -8.7098 -8.7055 -8.7024 -1.5597 -1.5527 -0.4936 -0.4932 2.4339 2.4584 3.7775 3.7853 6.8712 6.8787 9.1979 9.2134 11.3403 11.3491 12.0359 12.0469 k = 0.6053-0.0608 0.4405 ( 6742 PWs) bands (ev): -40.9117 -40.9117 -9.1846 -9.1791 -9.1732 -9.1699 -8.7418 -8.7279 -8.7108 -8.7097 -8.7055 -8.7025 -1.5541 -1.5471 -0.4970 -0.4966 2.4378 2.4622 3.7432 3.7546 6.9243 6.9340 9.2005 9.2160 11.2675 11.2792 11.9666 11.9767 k = 0.5987-0.0570 0.4512 ( 6749 PWs) bands (ev): -40.9117 -40.9117 -9.1846 -9.1790 -9.1732 -9.1699 -8.7419 -8.7278 -8.7109 -8.7096 -8.7056 -8.7025 -1.5463 -1.5392 -0.5018 -0.5015 2.4433 2.4675 3.6984 3.7131 6.9968 7.0087 9.2041 9.2196 11.1784 11.1922 11.8731 11.8824 k = 0.5921-0.0532 0.4620 ( 6746 PWs) bands (ev): -40.9117 -40.9117 -9.1847 -9.1789 -9.1732 -9.1699 -8.7421 -8.7275 -8.7110 -8.7095 -8.7056 -8.7025 -1.5363 -1.5290 -0.5080 -0.5078 2.4503 2.4742 3.6449 3.6627 7.0870 7.1009 9.2086 9.2240 11.0788 11.0939 11.7623 11.7708 k = 0.5855-0.0494 0.4727 ( 6746 PWs) bands (ev): -40.9117 -40.9117 -9.1849 -9.1788 -9.1731 -9.1700 -8.7422 -8.7273 -8.7111 -8.7094 -8.7057 -8.7026 -1.5242 -1.5168 -0.5157 -0.5156 2.4587 2.4824 3.5848 3.6054 7.1928 7.2086 9.2140 9.2293 10.9727 10.9885 11.6403 11.6481 k = 0.5789-0.0456 0.4835 ( 6744 PWs) bands (ev): -40.9117 -40.9117 -9.1850 -9.1786 -9.1730 -9.1700 -8.7423 -8.7270 -8.7112 -8.7092 -8.7058 -8.7026 -1.5101 -1.5025 -0.5250 -0.5248 2.4684 2.4918 3.5200 3.5432 7.3124 7.3297 9.2201 9.2353 10.8629 10.8789 11.5114 11.5185 k = 0.5724-0.0418 0.4942 ( 6734 PWs) bands (ev): -40.9117 -40.9117 -9.1851 -9.1784 -9.1730 -9.1701 -8.7425 -8.7267 -8.7113 -8.7091 -8.7058 -8.7027 -1.4941 -1.4863 -0.5360 -0.5356 2.4795 2.5023 3.4525 3.4781 7.4437 7.4625 9.2269 9.2419 10.7514 10.7673 11.3784 11.3849 k = 0.5658-0.0380 0.5049 ( 6730 PWs) bands (ev): -40.9117 -40.9117 -9.1852 -9.1783 -9.1729 -9.1701 -8.7426 -8.7264 -8.7114 -8.7090 -8.7059 -8.7028 -1.4764 -1.4682 -0.5485 -0.5480 2.4916 2.5140 3.3840 3.4118 7.5850 7.6050 9.2341 9.2488 10.6396 10.6552 11.2435 11.2495 k = 0.5592-0.0342 0.5157 ( 6732 PWs) bands (ev): -40.9117 -40.9117 -9.1853 -9.1782 -9.1728 -9.1702 -8.7427 -8.7261 -8.7115 -8.7089 -8.7060 -8.7028 -1.4570 -1.4485 -0.5626 -0.5619 2.5047 2.5264 3.3161 3.3460 7.7344 7.7557 9.2415 9.2560 10.5288 10.5439 11.1082 11.1137 k = 0.5526-0.0304 0.5264 ( 6729 PWs) bands (ev): -40.9117 -40.9117 -9.1854 -9.1780 -9.1727 -9.1703 -8.7429 -8.7258 -8.7116 -8.7088 -8.7060 -8.7029 -1.4363 -1.4275 -0.5783 -0.5772 2.5186 2.5394 3.2502 3.2822 7.8902 7.9128 9.2491 9.2630 10.4202 10.4345 10.9738 10.9790 k = 0.5461-0.0266 0.5372 ( 6729 PWs) bands (ev): -40.9117 -40.9117 -9.1855 -9.1779 -9.1726 -9.1703 -8.7430 -8.7255 -8.7117 -8.7087 -8.7061 -8.7030 -1.4146 -1.4054 -0.5952 -0.5938 2.5328 2.5527 3.1878 3.2217 8.0504 8.0743 9.2566 9.2697 10.3148 10.3280 10.8416 10.8465 k = 0.5395-0.0228 0.5479 ( 6733 PWs) bands (ev): -40.9117 -40.9117 -9.1856 -9.1778 -9.1724 -9.1704 -8.7431 -8.7252 -8.7118 -8.7086 -8.7061 -8.7031 -1.3923 -1.3826 -0.6132 -0.6114 2.5471 2.5657 3.1301 3.1661 8.2125 8.2381 9.2639 9.2758 10.2138 10.2257 10.7129 10.7176 k = 0.5329-0.0190 0.5587 ( 6724 PWs) bands (ev): -40.9117 -40.9117 -9.1857 -9.1777 -9.1723 -9.1705 -8.7432 -8.7250 -8.7119 -8.7086 -8.7061 -8.7031 -1.3701 -1.3599 -0.6317 -0.6295 2.5608 2.5780 3.0784 3.1164 8.3731 8.4010 9.2714 9.2816 10.1186 10.1289 10.5893 10.5941 k = 0.5263-0.0152 0.5694 ( 6725 PWs) bands (ev): -40.9117 -40.9117 -9.1857 -9.1777 -9.1722 -9.1706 -8.7433 -8.7248 -8.7119 -8.7085 -8.7061 -8.7032 -1.3487 -1.3380 -0.6501 -0.6474 2.5734 2.5888 3.0341 3.0740 8.5268 8.5580 9.2802 9.2880 10.0308 10.0395 10.4733 10.4783 k = 0.5197-0.0114 0.5801 ( 6723 PWs) bands (ev): -40.9117 -40.9117 -9.1858 -9.1776 -9.1721 -9.1706 -8.7433 -8.7246 -8.7120 -8.7085 -8.7061 -8.7033 -1.3294 -1.3181 -0.6672 -0.6641 2.5839 2.5975 2.9985 3.0402 8.6649 8.7009 9.2919 9.2986 9.9528 9.9597 10.3683 10.3736 k = 0.5132-0.0076 0.5909 ( 6725 PWs) bands (ev): -40.9117 -40.9117 -9.1858 -9.1776 -9.1720 -9.1707 -8.7434 -8.7245 -8.7120 -8.7085 -8.7061 -8.7033 -1.3134 -1.3017 -0.6817 -0.6781 2.5917 2.6034 2.9727 3.0157 8.7740 8.8160 9.3089 9.3191 9.8882 9.8936 10.2799 10.2853 k = 0.5066-0.0038 0.6016 ( 6732 PWs) bands (ev): -40.9117 -40.9117 -9.1858 -9.1775 -9.1720 -9.1707 -8.7434 -8.7244 -8.7120 -8.7085 -8.7061 -8.7033 -1.3024 -1.2904 -0.6919 -0.6879 2.5962 2.6065 2.9574 3.0013 8.8404 8.8874 9.3323 9.3472 9.8440 9.8482 10.2168 10.2215 k = 0.5000-0.0000 0.6124 ( 6740 PWs) bands (ev): -40.9117 -40.9117 -9.1858 -9.1775 -9.1720 -9.1707 -8.7434 -8.7244 -8.7120 -8.7085 -8.7061 -8.7034 -1.2984 -1.2862 -0.6957 -0.6916 2.5976 2.6073 2.9525 2.9966 8.8608 8.9094 9.3463 9.3629 9.8291 9.8322 10.1923 10.1958 k = 0.5000-0.0000 0.6124 ( 6740 PWs) bands (ev): -40.9117 -40.9117 -9.1858 -9.1775 -9.1720 -9.1707 -8.7434 -8.7244 -8.7120 -8.7085 -8.7061 -8.7034 -1.2984 -1.2862 -0.6957 -0.6916 2.5976 2.6073 2.9525 2.9966 8.8608 8.9094 9.3463 9.3629 9.8291 9.8322 10.1923 10.1958 k = 0.5000 0.0078 0.6013 ( 6726 PWs) bands (ev): -40.9117 -40.9117 -9.1858 -9.1775 -9.1720 -9.1707 -8.7434 -8.7244 -8.7120 -8.7085 -8.7061 -8.7034 -1.3072 -1.2953 -0.6868 -0.6830 2.5930 2.6038 2.9611 3.0048 8.8485 8.8958 9.3491 9.3641 9.8276 9.8335 10.2053 10.2133 k = 0.5000 0.0156 0.5903 ( 6720 PWs) bands (ev): -40.9117 -40.9117 -9.1858 -9.1776 -9.1721 -9.1706 -8.7434 -8.7244 -8.7121 -8.7085 -8.7061 -8.7034 -1.3320 -1.3208 -0.6616 -0.6585 2.5809 2.5941 2.9855 3.0280 8.8141 8.8584 9.3523 9.3637 9.8314 9.8397 10.2446 10.2578 k = 0.5000 0.0234 0.5793 ( 6724 PWs) bands (ev): -40.9117 -40.9117 -9.1858 -9.1776 -9.1722 -9.1705 -8.7434 -8.7245 -8.7122 -8.7086 -8.7060 -8.7033 -1.3695 -1.3592 -0.6241 -0.6218 2.5648 2.5806 3.0227 3.0637 8.7635 8.8045 9.3460 9.3536 9.8509 9.8595 10.3041 10.3211 k = 0.5000 0.0312 0.5682 ( 6722 PWs) bands (ev): -40.9117 -40.9117 -9.1857 -9.1776 -9.1724 -9.1704 -8.7433 -8.7246 -8.7123 -8.7087 -8.7059 -8.7033 -1.4159 -1.4065 -0.5781 -0.5768 2.5481 2.5661 3.0694 3.1091 8.7025 8.7406 9.3238 9.3299 9.8905 9.8984 10.3775 10.3970 k = 0.5000 0.0390 0.5572 ( 6722 PWs) bands (ev): -40.9117 -40.9117 -9.1857 -9.1777 -9.1726 -9.1704 -8.7433 -8.7247 -8.7124 -8.7087 -8.7058 -8.7033 -1.4681 -1.4595 -0.5273 -0.5267 2.5333 2.5531 3.1234 3.1619 8.6352 8.6710 9.2868 9.2939 9.9481 9.9553 10.4605 10.4820 k = 0.5000 0.0468 0.5462 ( 6728 PWs) bands (ev): -40.9117 -40.9117 -9.1856 -9.1778 -9.1728 -9.1703 -8.7432 -8.7248 -8.7126 -8.7089 -8.7057 -8.7033 -1.5238 -1.5160 -0.4741 -0.4736 2.5222 2.5435 3.1830 3.2204 8.5643 8.5982 9.2399 9.2487 10.0187 10.0256 10.5505 10.5737 k = 0.5000 0.0546 0.5351 ( 6732 PWs) bands (ev): -40.9117 -40.9117 -9.1855 -9.1778 -9.1730 -9.1702 -8.7431 -8.7249 -8.7128 -8.7090 -8.7055 -8.7033 -1.5816 -1.5744 -0.4206 -0.4196 2.5161 2.5385 3.2470 3.2836 8.4915 8.5240 9.1874 9.1976 10.0976 10.1049 10.6457 10.6707 k = 0.5000 0.0624 0.5241 ( 6734 PWs) bands (ev): -40.9117 -40.9117 -9.1854 -9.1779 -9.1732 -9.1701 -8.7430 -8.7251 -8.7130 -8.7092 -8.7054 -8.7033 -1.6404 -1.6337 -0.3676 -0.3661 2.5160 2.5394 3.3145 3.3504 8.4179 8.4493 9.1319 9.1433 10.1812 10.1893 10.7453 10.7721 k = 0.5000 0.0702 0.5131 ( 6736 PWs) bands (ev): -40.9117 -40.9117 -9.1853 -9.1780 -9.1735 -9.1701 -8.7429 -8.7253 -8.7132 -8.7093 -8.7052 -8.7032 -1.6994 -1.6932 -0.3163 -0.3144 2.5227 2.5469 3.3850 3.4203 8.3443 8.3749 9.0753 9.0876 10.2665 10.2757 10.8482 10.8771 k = 0.5000 0.0780 0.5020 ( 6736 PWs) bands (ev): -40.9117 -40.9117 -9.1852 -9.1781 -9.1737 -9.1701 -8.7428 -8.7255 -8.7134 -8.7095 -8.7050 -8.7032 -1.7580 -1.7523 -0.2675 -0.2652 2.5369 2.5617 3.4580 3.4927 8.2712 8.3010 9.0186 9.0316 10.3503 10.3611 10.9539 10.9852 k = 0.5000 0.0858 0.4910 ( 6742 PWs) bands (ev): -40.9118 -40.9117 -9.1850 -9.1783 -9.1739 -9.1701 -8.7426 -8.7257 -8.7136 -8.7098 -8.7048 -8.7031 -1.8159 -1.8105 -0.2218 -0.2193 2.5592 2.5844 3.5330 3.5672 8.1988 8.2281 8.9626 8.9761 10.4292 10.4417 11.0614 11.0957 k = 0.5000 0.0936 0.4800 ( 6742 PWs) bands (ev): -40.9118 -40.9118 -9.1849 -9.1784 -9.1741 -9.1701 -8.7425 -8.7260 -8.7138 -8.7100 -8.7046 -8.7031 -1.8727 -1.8677 -0.1797 -0.1769 2.5897 2.6154 3.6097 3.6435 8.1275 8.1562 8.9077 8.9217 10.4984 10.5128 11.1698 11.2079 k = 0.5000 0.1014 0.4689 ( 6734 PWs) bands (ev): -40.9118 -40.9118 -9.1847 -9.1785 -9.1743 -9.1702 -8.7423 -8.7263 -8.7141 -8.7103 -8.7044 -8.7030 -1.9281 -1.9235 -0.1415 -0.1386 2.6290 2.6549 3.6877 3.7211 8.0571 8.0855 8.8542 8.8687 10.5509 10.5671 11.2776 11.3206 k = 0.5000 0.1092 0.4579 ( 6732 PWs) bands (ev): -40.9118 -40.9118 -9.1845 -9.1786 -9.1746 -9.1703 -8.7422 -8.7265 -8.7143 -8.7105 -8.7042 -8.7030 -1.9821 -1.9777 -0.1075 -0.1046 2.6770 2.7031 3.7668 3.7997 7.9879 8.0159 8.8024 8.8173 10.5777 10.5946 11.3827 11.4322 k = 0.5000 0.1170 0.4469 ( 6736 PWs) bands (ev): -40.9118 -40.9118 -9.1843 -9.1788 -9.1748 -9.1704 -8.7420 -8.7268 -8.7145 -8.7108 -8.7040 -8.7029 -2.0344 -2.0303 -0.0777 -0.0748 2.7337 2.7599 3.8465 3.8790 7.9197 7.9473 8.7525 8.7677 10.5684 10.5844 11.4826 11.5395 k = 0.5000 0.1248 0.4358 ( 6740 PWs) bands (ev): -40.9118 -40.9118 -9.1841 -9.1789 -9.1750 -9.1705 -8.7418 -8.7271 -8.7147 -8.7111 -8.7038 -8.7028 -2.0849 -2.0811 -0.0522 -0.0492 2.7991 2.8253 3.9266 3.9587 7.8525 7.8798 8.7046 8.7200 10.5159 10.5297 11.5759 11.6389 k = 0.5000 0.1326 0.4248 ( 6734 PWs) bands (ev): -40.9118 -40.9118 -9.1839 -9.1790 -9.1752 -9.1706 -8.7416 -8.7275 -8.7150 -8.7114 -8.7036 -8.7027 -2.1334 -2.1299 -0.0306 -0.0278 2.8729 2.8990 4.0068 4.0385 7.7861 7.8131 8.6587 8.6743 10.4211 10.4333 11.6657 11.7294 k = 0.5000 0.1404 0.4138 ( 6728 PWs) bands (ev): -40.9118 -40.9118 -9.1837 -9.1792 -9.1754 -9.1708 -8.7414 -8.7278 -8.7152 -8.7118 -8.7035 -8.7027 -2.1800 -2.1767 -0.0129 -0.0102 2.9547 2.9807 4.0868 4.1179 7.7203 7.7470 8.6150 8.6308 10.2926 10.3049 11.7586 11.8177 k = 0.5000 0.1482 0.4027 ( 6718 PWs) bands (ev): -40.9118 -40.9118 -9.1835 -9.1793 -9.1756 -9.1710 -8.7412 -8.7281 -8.7154 -8.7121 -8.7033 -8.7026 -2.2245 -2.2215 0.0013 0.0039 3.0443 3.0701 4.1662 4.1967 7.6548 7.6812 8.5734 8.5894 10.1416 10.1553 11.8588 11.9117 k = 0.5000 0.1560 0.3917 ( 6726 PWs) bands (ev): -40.9118 -40.9118 -9.1833 -9.1794 -9.1758 -9.1712 -8.7410 -8.7285 -8.7156 -8.7124 -8.7031 -8.7025 -2.2669 -2.2641 0.0123 0.0148 3.1411 3.1667 4.2447 4.2746 7.5892 7.6152 8.5342 8.5502 9.9777 9.9929 11.9669 12.0143 k = 0.5000 0.1638 0.3807 ( 6732 PWs) bands (ev): -40.9118 -40.9118 -9.1830 -9.1795 -9.1759 -9.1715 -8.7407 -8.7289 -8.7157 -8.7127 -8.7029 -8.7024 -2.3070 -2.3044 0.0206 0.0228 3.2445 3.2699 4.3219 4.3511 7.5230 7.5486 8.4972 8.5132 9.8077 9.8241 12.0816 12.1250 k = 0.5000 0.1716 0.3696 ( 6734 PWs) bands (ev): -40.9118 -40.9118 -9.1828 -9.1796 -9.1761 -9.1717 -8.7405 -8.7293 -8.7159 -8.7131 -8.7027 -8.7023 -2.3450 -2.3426 0.0263 0.0284 3.3542 3.3793 4.3974 4.4258 7.4557 7.4808 8.4624 8.4784 9.6362 9.6536 12.2013 12.2420 k = 0.5000 0.1794 0.3586 ( 6734 PWs) bands (ev): -40.9118 -40.9118 -9.1825 -9.1797 -9.1763 -9.1720 -8.7402 -8.7296 -8.7161 -8.7134 -8.7026 -8.7022 -2.3806 -2.3784 0.0301 0.0319 3.4696 3.4943 4.4710 4.4985 7.3865 7.4111 8.4301 8.4458 9.4667 9.4846 12.3240 12.3635 k = 0.5000 0.1872 0.3476 ( 6732 PWs) bands (ev): -40.9118 -40.9118 -9.1822 -9.1798 -9.1765 -9.1723 -8.7400 -8.7300 -8.7162 -8.7137 -8.7024 -8.7021 -2.4139 -2.4119 0.0321 0.0338 3.5900 3.6143 4.5421 4.5686 7.3148 7.3386 8.4000 8.4155 9.3020 9.3199 12.4471 12.4873 k = 0.5000 0.1951 0.3365 ( 6732 PWs) bands (ev): -40.9118 -40.9118 -9.1820 -9.1798 -9.1766 -9.1726 -8.7397 -8.7304 -8.7163 -8.7140 -8.7022 -8.7020 -2.4448 -2.4430 0.0327 0.0342 3.7148 3.7388 4.6104 4.6358 7.2395 7.2626 8.3723 8.3875 9.1443 9.1620 12.5642 12.6076 k = 0.5000 0.2029 0.3255 ( 6728 PWs) bands (ev): -40.9118 -40.9118 -9.1817 -9.1799 -9.1768 -9.1729 -8.7394 -8.7308 -8.7165 -8.7143 -8.7021 -8.7019 -2.4733 -2.4717 0.0322 0.0335 3.8435 3.8670 4.6755 4.6996 7.1600 7.1820 8.3470 8.3617 8.9957 9.0127 12.6571 12.7024 k = 0.5000 0.2107 0.3145 ( 6728 PWs) bands (ev): -40.9118 -40.9118 -9.1814 -9.1799 -9.1769 -9.1732 -8.7391 -8.7312 -8.7166 -8.7146 -8.7020 -8.7018 -2.4995 -2.4980 0.0309 0.0321 3.9753 3.9984 4.7369 4.7595 7.0753 7.0963 8.3240 8.3380 8.8579 8.8740 12.6963 12.7306 k = 0.5000 0.2185 0.3034 ( 6718 PWs) bands (ev): -40.9118 -40.9118 -9.1812 -9.1800 -9.1770 -9.1735 -8.7388 -8.7317 -8.7166 -8.7148 -8.7019 -8.7018 -2.5231 -2.5218 0.0290 0.0301 4.1094 4.1319 4.7943 4.8153 6.9849 7.0047 8.3034 8.3167 8.7325 8.7473 12.6872 12.7110 k = 0.5000 0.2263 0.2924 ( 6724 PWs) bands (ev): -40.9118 -40.9118 -9.1809 -9.1800 -9.1771 -9.1739 -8.7385 -8.7321 -8.7167 -8.7151 -8.7018 -8.7017 -2.5444 -2.5432 0.0268 0.0277 4.2447 4.2667 4.8472 4.8665 6.8887 6.9073 8.2851 8.2974 8.6206 8.6338 12.6537 12.6714 k = 0.5000 0.2341 0.2814 ( 6722 PWs) bands (ev): -40.9118 -40.9118 -9.1807 -9.1800 -9.1772 -9.1742 -8.7381 -8.7325 -8.7167 -8.7153 -8.7017 -8.7016 -2.5631 -2.5621 0.0245 0.0252 4.3802 4.4014 4.8954 4.9127 6.7871 6.8044 8.2691 8.2804 8.5229 8.5344 12.6105 12.6242 k = 0.5000 0.2419 0.2703 ( 6720 PWs) bands (ev): -40.9118 -40.9118 -9.1805 -9.1800 -9.1773 -9.1746 -8.7378 -8.7329 -8.7168 -8.7156 -8.7016 -8.7015 -2.5794 -2.5786 0.0221 0.0228 4.5141 4.5344 4.9383 4.9535 6.6815 6.6976 8.2554 8.2654 8.4397 8.4494 12.5652 12.5761 k = 0.5000 0.2497 0.2593 ( 6726 PWs) bands (ev): -40.9118 -40.9118 -9.1803 -9.1800 -9.1773 -9.1749 -8.7374 -8.7334 -8.7168 -8.7158 -8.7015 -8.7015 -2.5932 -2.5925 0.0199 0.0205 4.6440 4.6632 4.9759 4.9889 6.5743 6.5890 8.2439 8.2526 8.3710 8.3788 12.5223 12.5309 k = 0.5000 0.2575 0.2483 ( 6728 PWs) bands (ev): -40.9118 -40.9118 -9.1801 -9.1799 -9.1772 -9.1753 -8.7370 -8.7338 -8.7168 -8.7159 -8.7015 -8.7014 -2.6045 -2.6039 0.0180 0.0184 4.7664 4.7841 5.0081 5.0186 6.4692 6.4824 8.2344 8.2416 8.3163 8.3224 12.4846 12.4913 k = 0.5000 0.2653 0.2372 ( 6734 PWs) bands (ev): -40.9118 -40.9118 -9.1800 -9.1799 -9.1771 -9.1756 -8.7367 -8.7342 -8.7167 -8.7161 -8.7014 -8.7014 -2.6132 -2.6128 0.0164 0.0167 4.8757 4.8911 5.0354 5.0432 6.3719 6.3832 8.2267 8.2321 8.2756 8.2797 12.4540 12.4590 k = 0.5000 0.2731 0.2262 ( 6738 PWs) bands (ev): -40.9118 -40.9118 -9.1799 -9.1799 -9.1770 -9.1759 -8.7363 -8.7346 -8.7167 -8.7163 -8.7014 -8.7014 -2.6195 -2.6192 0.0152 0.0154 4.9626 4.9742 5.0599 5.0646 6.2906 6.2992 8.2201 8.2235 8.2489 8.2509 12.4317 12.4349 k = 0.5000 0.2809 0.2152 ( 6754 PWs) bands (ev): -40.9118 -40.9118 -9.1799 -9.1799 -9.1768 -9.1762 -8.7359 -8.7351 -8.7166 -8.7164 -8.7014 -8.7014 -2.6232 -2.6231 0.0145 0.0146 5.0147 5.0202 5.0844 5.0854 6.2359 6.2406 8.2141 8.2154 8.2358 8.2361 12.4183 12.4199 k = 0.5000 0.2887 0.2041 ( 6754 PWs) bands (ev): -40.9118 -40.9118 -9.1799 -9.1799 -9.1765 -9.1765 -8.7355 -8.7355 -8.7165 -8.7165 -8.7014 -8.7014 -2.6244 -2.6244 0.0143 0.0143 5.0311 5.0311 5.0966 5.0966 6.2178 6.2178 8.2116 8.2116 8.2322 8.2322 12.4143 12.4143 k = 0.5000 0.2887 0.2041 ( 6754 PWs) bands (ev): -40.9118 -40.9118 -9.1799 -9.1799 -9.1765 -9.1765 -8.7355 -8.7355 -8.7165 -8.7165 -8.7014 -8.7014 -2.6244 -2.6244 0.0143 0.0143 5.0311 5.0311 5.0966 5.0966 6.2178 6.2178 8.2116 8.2116 8.2322 8.2322 12.4143 12.4143 k = 0.4961 0.2864 0.2169 ( 6754 PWs) bands (ev): -40.9118 -40.9118 -9.1799 -9.1799 -9.1768 -9.1762 -8.7359 -8.7351 -8.7166 -8.7164 -8.7014 -8.7014 -2.6232 -2.6231 0.0145 0.0146 5.0147 5.0201 5.0845 5.0852 6.2359 6.2406 8.2141 8.2154 8.2359 8.2360 12.4183 12.4199 k = 0.4922 0.2842 0.2296 ( 6738 PWs) bands (ev): -40.9118 -40.9118 -9.1799 -9.1799 -9.1770 -9.1759 -8.7363 -8.7346 -8.7167 -8.7163 -8.7014 -8.7014 -2.6195 -2.6192 0.0152 0.0154 4.9626 4.9736 5.0612 5.0634 6.2908 6.2994 8.2206 8.2233 8.2496 8.2500 12.4317 12.4350 k = 0.4883 0.2819 0.2424 ( 6732 PWs) bands (ev): -40.9118 -40.9118 -9.1800 -9.1799 -9.1771 -9.1756 -8.7367 -8.7342 -8.7167 -8.7161 -8.7014 -8.7014 -2.6132 -2.6128 0.0164 0.0167 4.8756 4.8897 5.0384 5.0408 6.3722 6.3834 8.2287 8.2326 8.2765 8.2769 12.4541 12.4591 k = 0.4844 0.2797 0.2552 ( 6732 PWs) bands (ev): -40.9118 -40.9118 -9.1801 -9.1800 -9.1772 -9.1753 -8.7370 -8.7338 -8.7168 -8.7159 -8.7015 -8.7014 -2.6044 -2.6039 0.0180 0.0184 4.7659 4.7817 5.0132 5.0154 6.4693 6.4822 8.2399 8.2446 8.3156 8.3158 12.4847 12.4914 k = 0.4805 0.2774 0.2679 ( 6726 PWs) bands (ev): -40.9118 -40.9118 -9.1802 -9.1800 -9.1773 -9.1749 -8.7374 -8.7334 -8.7168 -8.7158 -8.7015 -8.7015 -2.5931 -2.5924 0.0200 0.0205 4.6426 4.6596 4.9837 4.9857 6.5735 6.5872 8.2564 8.2617 8.3657 8.3658 12.5221 12.5307 k = 0.4766 0.2751 0.2807 ( 6724 PWs) bands (ev): -40.9118 -40.9118 -9.1804 -9.1800 -9.1773 -9.1746 -8.7378 -8.7329 -8.7168 -8.7156 -8.7016 -8.7016 -2.5793 -2.5784 0.0222 0.0228 4.5114 4.5291 4.9497 4.9515 6.6780 6.6921 8.2803 8.2861 8.4259 8.4259 12.5638 12.5747 k = 0.4727 0.2729 0.2934 ( 6726 PWs) bands (ev): -40.9118 -40.9118 -9.1806 -9.1800 -9.1772 -9.1742 -8.7381 -8.7325 -8.7167 -8.7153 -8.7017 -8.7016 -2.5630 -2.5620 0.0245 0.0253 4.3756 4.3940 4.9115 4.9132 6.7776 6.7916 8.3142 8.3202 8.4953 8.4954 12.6052 12.6188 k = 0.4688 0.2706 0.3062 ( 6728 PWs) bands (ev): -40.9118 -40.9118 -9.1809 -9.1800 -9.1771 -9.1739 -8.7385 -8.7321 -8.7167 -8.7151 -8.7017 -8.7017 -2.5442 -2.5430 0.0269 0.0277 4.2377 4.2566 4.8697 4.8712 6.8683 6.8817 8.3604 8.3663 8.5734 8.5736 12.6364 12.6535 k = 0.4648 0.2684 0.3189 ( 6728 PWs) bands (ev): -40.9118 -40.9118 -9.1811 -9.1801 -9.1770 -9.1735 -8.7388 -8.7317 -8.7166 -8.7148 -8.7018 -8.7018 -2.5229 -2.5216 0.0290 0.0301 4.0994 4.1187 4.8247 4.8263 6.9469 6.9592 8.4211 8.4265 8.6593 8.6597 12.6372 12.6586 k = 0.4609 0.2661 0.3317 ( 6736 PWs) bands (ev): -40.9118 -40.9118 -9.1813 -9.1801 -9.1769 -9.1732 -8.7391 -8.7313 -8.7165 -8.7146 -8.7020 -8.7019 -2.4991 -2.4977 0.0308 0.0320 3.9617 3.9815 4.7773 4.7788 7.0112 7.0222 8.4974 8.5021 8.7526 8.7530 12.5839 12.6082 k = 0.4570 0.2639 0.3445 ( 6729 PWs) bands (ev): -40.9118 -40.9118 -9.1816 -9.1801 -9.1767 -9.1729 -8.7394 -8.7309 -8.7164 -8.7143 -8.7021 -8.7019 -2.4730 -2.4713 0.0321 0.0334 3.8257 3.8459 4.7279 4.7294 7.0606 7.0700 8.5896 8.5933 8.8525 8.8529 12.4796 12.5047 k = 0.4531 0.2616 0.3572 ( 6725 PWs) bands (ev): -40.9118 -40.9118 -9.1818 -9.1801 -9.1766 -9.1726 -8.7396 -8.7305 -8.7163 -8.7140 -8.7022 -8.7020 -2.4444 -2.4425 0.0324 0.0340 3.6923 3.7129 4.6771 4.6785 7.0956 7.1034 8.6967 8.6993 8.9584 8.9589 12.3471 12.3723 k = 0.4492 0.2594 0.3700 ( 6728 PWs) bands (ev): -40.9118 -40.9118 -9.1821 -9.1800 -9.1764 -9.1722 -8.7399 -8.7301 -8.7161 -8.7137 -8.7024 -8.7021 -2.4134 -2.4114 0.0317 0.0334 3.5622 3.5832 4.6253 4.6266 7.1176 7.1238 8.8168 8.8184 9.0698 9.0703 12.2021 12.2272 k = 0.4453 0.2571 0.3827 ( 6734 PWs) bands (ev): -40.9118 -40.9118 -9.1823 -9.1800 -9.1762 -9.1720 -8.7401 -8.7298 -8.7160 -8.7134 -8.7025 -8.7022 -2.3801 -2.3779 0.0294 0.0313 3.4361 3.4575 4.5729 4.5742 7.1287 7.1333 8.9476 8.9483 9.1861 9.1867 12.0519 12.0771 k = 0.4414 0.2548 0.3955 ( 6733 PWs) bands (ev): -40.9118 -40.9118 -9.1825 -9.1800 -9.1760 -9.1717 -8.7404 -8.7295 -8.7158 -8.7131 -8.7027 -8.7023 -2.3445 -2.3421 0.0254 0.0275 3.3147 3.3365 4.5202 4.5215 7.1307 7.1340 9.0866 9.0867 9.3067 9.3074 11.9002 11.9258 k = 0.4375 0.2526 0.4082 ( 6731 PWs) bands (ev): -40.9118 -40.9118 -9.1827 -9.1800 -9.1758 -9.1714 -8.7406 -8.7292 -8.7155 -8.7128 -8.7028 -8.7024 -2.3066 -2.3040 0.0191 0.0214 3.1985 3.2207 4.4677 4.4690 7.1257 7.1277 9.2310 9.2316 9.4313 9.4321 11.7495 11.7755 k = 0.4336 0.2503 0.4210 ( 6735 PWs) bands (ev): -40.9118 -40.9118 -9.1829 -9.1799 -9.1756 -9.1712 -8.7408 -8.7289 -8.7153 -8.7125 -8.7030 -8.7025 -2.2666 -2.2637 0.0103 0.0127 3.0884 3.1110 4.4157 4.4169 7.1151 7.1160 9.3789 9.3797 9.5593 9.5601 11.6017 11.6283 k = 0.4297 0.2481 0.4338 ( 6745 PWs) bands (ev): -40.9118 -40.9118 -9.1831 -9.1799 -9.1754 -9.1709 -8.7409 -8.7286 -8.7150 -8.7122 -8.7032 -8.7026 -2.2244 -2.2214 -0.0016 0.0010 2.9848 3.0078 4.3643 4.3655 7.1004 7.1004 9.5276 9.5284 9.6902 9.6910 11.4591 11.4863 k = 0.4258 0.2458 0.4465 ( 6741 PWs) bands (ev): -40.9118 -40.9118 -9.1833 -9.1798 -9.1752 -9.1707 -8.7411 -8.7284 -8.7148 -8.7119 -8.7034 -8.7027 -2.1802 -2.1769 -0.0169 -0.0141 2.8884 2.9118 4.3138 4.3150 7.0819 7.0828 9.6734 9.6739 9.8235 9.8243 11.3246 11.3527 k = 0.4219 0.2436 0.4593 ( 6735 PWs) bands (ev): -40.9118 -40.9118 -9.1834 -9.1798 -9.1751 -9.1705 -8.7413 -8.7282 -8.7145 -8.7117 -8.7035 -8.7027 -2.1341 -2.1306 -0.0359 -0.0330 2.7998 2.8235 4.2644 4.2657 7.0615 7.0630 9.8111 9.8112 9.9586 9.9593 11.2031 11.2321 k = 0.4180 0.2413 0.4720 ( 6733 PWs) bands (ev): -40.9118 -40.9118 -9.1836 -9.1798 -9.1749 -9.1704 -8.7414 -8.7280 -8.7141 -8.7114 -8.7037 -8.7028 -2.0862 -2.0825 -0.0590 -0.0560 2.7195 2.7436 4.2164 4.2176 7.0397 7.0418 9.9315 9.9324 10.0950 10.0953 11.1026 11.1326 k = 0.4141 0.2391 0.4848 ( 6733 PWs) bands (ev): -40.9118 -40.9118 -9.1837 -9.1797 -9.1747 -9.1702 -8.7415 -8.7279 -8.7138 -8.7112 -8.7039 -8.7028 -2.0367 -2.0327 -0.0864 -0.0833 2.6480 2.6724 4.1697 4.1709 7.0173 7.0198 10.0221 10.0233 10.2319 10.2319 11.0365 11.0668 k = 0.4102 0.2368 0.4976 ( 6739 PWs) bands (ev): -40.9118 -40.9118 -9.1838 -9.1797 -9.1745 -9.1701 -8.7416 -8.7278 -8.7135 -8.7109 -8.7041 -8.7028 -1.9859 -1.9816 -0.1180 -0.1150 2.5856 2.6102 4.1247 4.1259 6.9946 6.9976 10.0672 10.0672 10.3683 10.3687 11.0210 11.0501 k = 0.4062 0.2345 0.5103 ( 6733 PWs) bands (ev): -40.9118 -40.9118 -9.1840 -9.1796 -9.1743 -9.1700 -8.7417 -8.7277 -8.7131 -8.7107 -8.7043 -8.7028 -1.9340 -1.9294 -0.1539 -0.1510 2.5326 2.5574 4.0814 4.0826 6.9721 6.9754 10.0554 10.0581 10.5039 10.5046 11.0643 11.0906 k = 0.4023 0.2323 0.5231 ( 6731 PWs) bands (ev): -40.9117 -40.9117 -9.1841 -9.1796 -9.1742 -9.1699 -8.7417 -8.7277 -8.7128 -8.7105 -8.7045 -8.7028 -1.8814 -1.8765 -0.1937 -0.1909 2.4890 2.5140 4.0399 4.0411 6.9501 6.9537 9.9964 10.0024 10.6376 10.6384 11.1573 11.1804 k = 0.3984 0.2300 0.5358 ( 6735 PWs) bands (ev): -40.9117 -40.9117 -9.1841 -9.1795 -9.1740 -9.1698 -8.7418 -8.7277 -8.7124 -8.7104 -8.7046 -8.7028 -1.8286 -1.8234 -0.2367 -0.2342 2.4549 2.4799 4.0004 4.0015 6.9289 6.9328 9.9069 9.9156 10.7683 10.7691 11.2830 11.3033 k = 0.3945 0.2278 0.5486 ( 6739 PWs) bands (ev): -40.9117 -40.9117 -9.1842 -9.1795 -9.1739 -9.1698 -8.7418 -8.7277 -8.7121 -8.7103 -8.7048 -8.7028 -1.7762 -1.7707 -0.2823 -0.2801 2.4300 2.4550 3.9628 3.9640 6.9087 6.9128 9.8000 9.8109 10.8945 10.8954 11.4272 11.4453 k = 0.3906 0.2255 0.5613 ( 6740 PWs) bands (ev): -40.9117 -40.9117 -9.1843 -9.1794 -9.1737 -9.1697 -8.7418 -8.7277 -8.7118 -8.7102 -8.7050 -8.7027 -1.7252 -1.7193 -0.3291 -0.3273 2.4141 2.4391 3.9274 3.9285 6.8896 6.8939 9.6840 9.6964 11.0148 11.0158 11.5801 11.5966 k = 0.3867 0.2233 0.5741 ( 6744 PWs) bands (ev): -40.9117 -40.9117 -9.1843 -9.1794 -9.1736 -9.1697 -8.7418 -8.7278 -8.7114 -8.7101 -8.7051 -8.7026 -1.6766 -1.6705 -0.3757 -0.3742 2.4066 2.4316 3.8941 3.8952 6.8719 6.8763 9.5633 9.5768 11.1278 11.1288 11.7341 11.7492 k = 0.3828 0.2210 0.5869 ( 6744 PWs) bands (ev): -40.9117 -40.9117 -9.1844 -9.1794 -9.1735 -9.1697 -8.7418 -8.7279 -8.7111 -8.7100 -8.7052 -8.7026 -1.6322 -1.6258 -0.4199 -0.4188 2.4073 2.4321 3.8631 3.8642 6.8557 6.8602 9.4407 9.4551 11.2319 11.2330 11.8805 11.8944 k = 0.3789 0.2188 0.5996 ( 6748 PWs) bands (ev): -40.9117 -40.9117 -9.1844 -9.1793 -9.1734 -9.1698 -8.7418 -8.7280 -8.7108 -8.7100 -8.7054 -8.7025 -1.5939 -1.5872 -0.4593 -0.4586 2.4155 2.4402 3.8343 3.8354 6.8411 6.8457 9.3179 9.3329 11.3258 11.3269 12.0054 12.0183 k = 0.3750 0.2165 0.6124 ( 6749 PWs) bands (ev): -40.9117 -40.9117 -9.1844 -9.1793 -9.1733 -9.1698 -8.7417 -8.7282 -8.7106 -8.7099 -8.7055 -8.7024 -1.5642 -1.5573 -0.4909 -0.4905 2.4307 2.4553 3.8079 3.8089 6.8282 6.8329 9.1958 9.2114 11.4085 11.4097 12.0892 12.1016 k = 0.6250-0.0722 0.4082 ( 6749 PWs) bands (ev): -40.9117 -40.9117 -9.1844 -9.1793 -9.1733 -9.1698 -8.7417 -8.7282 -8.7106 -8.7099 -8.7055 -8.7024 -1.5642 -1.5573 -0.4909 -0.4905 2.4307 2.4553 3.8079 3.8089 6.8282 6.8329 9.1958 9.2114 11.4085 11.4097 12.0892 12.1016 k = 0.6184-0.0836 0.4082 ( 6749 PWs) bands (ev): -40.9117 -40.9117 -9.1845 -9.1793 -9.1731 -9.1699 -8.7416 -8.7284 -8.7102 -8.7099 -8.7056 -8.7023 -1.5247 -1.5176 -0.5342 -0.5341 2.4650 2.4893 3.7664 3.7674 6.8084 6.8130 8.9922 9.0084 11.5388 11.5400 12.1873 12.1996 k = 0.6118-0.0950 0.4082 ( 6747 PWs) bands (ev): -40.9117 -40.9117 -9.1845 -9.1793 -9.1730 -9.1700 -8.7415 -8.7288 -8.7099 -8.7098 -8.7057 -8.7022 -1.4892 -1.4820 -0.5743 -0.5739 2.5050 2.5290 3.7269 3.7279 6.7893 6.7940 8.7911 8.8077 11.6705 11.6718 12.2868 12.2993 k = 0.6053-0.1064 0.4082 ( 6743 PWs) bands (ev): -40.9117 -40.9117 -9.1844 -9.1793 -9.1729 -9.1702 -8.7414 -8.7291 -8.7099 -8.7094 -8.7058 -8.7021 -1.4576 -1.4504 -0.6110 -0.6102 2.5506 2.5742 3.6895 3.6906 6.7710 6.7758 8.5932 8.6102 11.8033 11.8046 12.3869 12.3999 k = 0.5987-0.1177 0.4082 ( 6747 PWs) bands (ev): -40.9117 -40.9117 -9.1844 -9.1793 -9.1728 -9.1703 -8.7413 -8.7294 -8.7099 -8.7092 -8.7058 -8.7020 -1.4301 -1.4228 -0.6440 -0.6430 2.6013 2.6245 3.6542 3.6553 6.7535 6.7584 8.3995 8.4168 11.9370 11.9384 12.4870 12.5004 k = 0.5921-0.1291 0.4082 ( 6735 PWs) bands (ev): -40.9117 -40.9117 -9.1843 -9.1793 -9.1726 -9.1704 -8.7411 -8.7298 -8.7098 -8.7090 -8.7057 -8.7019 -1.4066 -1.3993 -0.6736 -0.6723 2.6568 2.6795 3.6211 3.6222 6.7368 6.7418 8.2106 8.2281 12.0713 12.0727 12.5865 12.6003 k = 0.5855-0.1405 0.4082 ( 6733 PWs) bands (ev): -40.9117 -40.9117 -9.1843 -9.1794 -9.1725 -9.1706 -8.7409 -8.7302 -8.7098 -8.7088 -8.7056 -8.7018 -1.3868 -1.3797 -0.6996 -0.6981 2.7165 2.7386 3.5902 3.5912 6.7209 6.7260 8.0273 8.0449 12.2058 12.2072 12.6846 12.6988 k = 0.5789-0.1519 0.4082 ( 6745 PWs) bands (ev): -40.9117 -40.9117 -9.1842 -9.1795 -9.1724 -9.1707 -8.7407 -8.7306 -8.7098 -8.7088 -8.7054 -8.7017 -1.3708 -1.3639 -0.7222 -0.7206 2.7797 2.8012 3.5614 3.5625 6.7057 6.7109 7.8504 7.8680 12.3400 12.3415 12.7807 12.7952 k = 0.5724-0.1633 0.4082 ( 6746 PWs) bands (ev): -40.9117 -40.9117 -9.1841 -9.1796 -9.1724 -9.1708 -8.7404 -8.7311 -8.7098 -8.7087 -8.7052 -8.7017 -1.3581 -1.3515 -0.7415 -0.7398 2.8457 2.8664 3.5349 3.5360 6.6911 6.6965 7.6809 7.6984 12.4734 12.4750 12.8740 12.8887 k = 0.5658-0.1747 0.4082 ( 6746 PWs) bands (ev): -40.9117 -40.9117 -9.1840 -9.1797 -9.1723 -9.1710 -8.7402 -8.7315 -8.7098 -8.7088 -8.7049 -8.7016 -1.3484 -1.3423 -0.7578 -0.7561 2.9136 2.9334 3.5106 3.5118 6.6770 6.6825 7.5197 7.5371 12.6052 12.6069 12.9640 12.9785 k = 0.5592-0.1861 0.4082 ( 6746 PWs) bands (ev): -40.9117 -40.9117 -9.1838 -9.1799 -9.1722 -9.1711 -8.7399 -8.7320 -8.7098 -8.7088 -8.7046 -8.7016 -1.3414 -1.3357 -0.7712 -0.7696 2.9822 3.0010 3.4886 3.4899 6.6632 6.6688 7.3681 7.3853 12.7346 12.7363 13.0497 13.0638 k = 0.5526-0.1975 0.4082 ( 6758 PWs) bands (ev): -40.9117 -40.9117 -9.1837 -9.1801 -9.1721 -9.1712 -8.7396 -8.7325 -8.7098 -8.7089 -8.7043 -8.7016 -1.3366 -1.3314 -0.7822 -0.7807 3.0503 3.0680 3.4690 3.4703 6.6491 6.6550 7.2278 7.2447 12.8602 12.8621 13.1302 13.1436 k = 0.5461-0.2089 0.4082 ( 6742 PWs) bands (ev): -40.9117 -40.9117 -9.1835 -9.1802 -9.1721 -9.1713 -8.7392 -8.7329 -8.7098 -8.7090 -8.7040 -8.7016 -1.3336 -1.3290 -0.7910 -0.7896 3.1167 3.1331 3.4516 3.4530 6.6343 6.6403 7.1007 7.1171 12.9808 12.9827 13.2048 13.2171 k = 0.5395-0.2203 0.4082 ( 6744 PWs) bands (ev): -40.9117 -40.9117 -9.1833 -9.1804 -9.1720 -9.1714 -8.7389 -8.7334 -8.7097 -8.7091 -8.7037 -8.7016 -1.3319 -1.3279 -0.7979 -0.7967 3.1795 3.1945 3.4366 3.4382 6.6176 6.6238 6.9895 7.0049 13.0943 13.0964 13.2724 13.2833 k = 0.5329-0.2317 0.4082 ( 6750 PWs) bands (ev): -40.9117 -40.9117 -9.1831 -9.1807 -9.1720 -9.1714 -8.7385 -8.7339 -8.7097 -8.7092 -8.7034 -8.7017 -1.3311 -1.3277 -0.8032 -0.8022 3.2371 3.2506 3.4241 3.4258 6.5979 6.6037 6.8973 6.9113 13.1984 13.2008 13.3322 13.3413 k = 0.5263-0.2431 0.4082 ( 6746 PWs) bands (ev): -40.9117 -40.9117 -9.1829 -9.1809 -9.1719 -9.1715 -8.7381 -8.7344 -8.7097 -8.7092 -8.7032 -8.7018 -1.3309 -1.3282 -0.8072 -0.8064 3.2875 3.2992 3.4142 3.4162 6.5741 6.5789 6.8270 6.8387 13.2902 13.2931 13.3833 13.3901 k = 0.5197-0.2545 0.4082 ( 6748 PWs) bands (ev): -40.9117 -40.9117 -9.1826 -9.1811 -9.1719 -9.1716 -8.7377 -8.7349 -8.7096 -8.7093 -8.7029 -8.7019 -1.3310 -1.3289 -0.8100 -0.8094 3.3285 3.3383 3.4074 3.4097 6.5472 6.5505 6.7795 6.7881 13.3663 13.3698 13.4251 13.4291 k = 0.5132-0.2659 0.4082 ( 6744 PWs) bands (ev): -40.9117 -40.9117 -9.1824 -9.1814 -9.1718 -9.1716 -8.7372 -8.7354 -8.7096 -8.7094 -8.7027 -8.7020 -1.3311 -1.3297 -0.8119 -0.8115 3.3574 3.3647 3.4050 3.4072 6.5217 6.5234 6.7511 6.7566 13.4226 13.4270 13.4573 13.4580 k = 0.5066-0.2773 0.4082 ( 6748 PWs) bands (ev): -40.9117 -40.9117 -9.1821 -9.1816 -9.1718 -9.1717 -8.7368 -8.7359 -8.7096 -8.7094 -8.7025 -8.7021 -1.3311 -1.3304 -0.8130 -0.8128 3.3726 3.3762 3.4081 3.4091 6.5035 6.5041 6.7370 6.7396 13.4559 13.4597 13.4782 13.4795 k = 0.5000-0.2887 0.4082 ( 6742 PWs) bands (ev): -40.9117 -40.9117 -9.1819 -9.1819 -9.1717 -9.1717 -8.7363 -8.7363 -8.7095 -8.7095 -8.7023 -8.7023 -1.3309 -1.3309 -0.8133 -0.8133 3.3775 3.3775 3.4108 3.4108 6.4970 6.4970 6.7335 6.7335 13.4675 13.4675 13.4875 13.4875 Writing output data file LiGaSi.save init_run : 1.01s CPU 0.57s WALL ( 1 calls) electrons : 222.49s CPU 123.77s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.07s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 222.49s CPU 123.76s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.00s WALL ( 1 calls) newd : 0.18s CPU 0.10s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.37s WALL ( 346 calls) cegterg : 192.90s CPU 106.69s WALL ( 358 calls) Called by sum_band: Called by *egterg: h_psi : 153.69s CPU 82.97s WALL ( 5777 calls) s_psi : 4.60s CPU 2.53s WALL ( 5777 calls) g_psi : 0.33s CPU 0.17s WALL ( 5073 calls) cdiaghg : 40.40s CPU 23.80s WALL ( 5419 calls) cegterg:over : 6.26s CPU 3.46s WALL ( 5073 calls) cegterg:upda : 6.22s CPU 3.46s WALL ( 5073 calls) cegterg:last : 2.83s CPU 1.69s WALL ( 1049 calls) cdiaghg:chol : 2.44s CPU 1.42s WALL ( 5419 calls) cdiaghg:inve : 0.74s CPU 0.40s WALL ( 5419 calls) cdiaghg:para : 2.53s CPU 1.46s WALL ( 10838 calls) Called by h_psi: h_psi:vloc : 142.74s CPU 76.96s WALL ( 5777 calls) h_psi:vnl : 10.72s CPU 5.86s WALL ( 5777 calls) add_vuspsi : 5.90s CPU 3.25s WALL ( 5777 calls) General routines calbec : 4.78s CPU 2.59s WALL ( 5777 calls) fft : 0.12s CPU 0.06s WALL ( 15 calls) fftw : 135.57s CPU 73.15s WALL ( 367632 calls) davcio : 0.48s CPU 0.76s WALL ( 692 calls) Parallel routines fft_scatter : 55.26s CPU 30.03s WALL ( 367647 calls) PWSCF : 3m57.23s CPU 2m29.86s WALL This run was terminated on: 4: 3:16 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=