Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 5:12 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors 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: ./PbSe.save/ file Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) 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 26 23 7 556 460 75 Max 27 24 8 560 476 79 Sum 967 859 253 20107 16865 2733 bravais-lattice index = 14 lattice parameter (alat) = 8.1835 a.u. unit-cell volume = 387.5305 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 212.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.183523 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 Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Pb 14.00 207.20000 Pb( 1.00) Se 6.00 78.96000 Se( 1.00) 12 Sym. Ops., with 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 = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 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 = 6 180 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 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 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 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 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -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 -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 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 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 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 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 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 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 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 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 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 0.0961538), wk = 0.0028902 k( 12) = ( 0.1057692 0.0000000 0.1057692), wk = 0.0028902 k( 13) = ( 0.1153846 0.0000000 0.1153846), wk = 0.0028902 k( 14) = ( 0.1250000 0.0000000 0.1250000), wk = 0.0028902 k( 15) = ( 0.1346154 -0.0000000 0.1346154), wk = 0.0028902 k( 16) = ( 0.1442308 -0.0000000 0.1442308), wk = 0.0028902 k( 17) = ( 0.1538461 -0.0000000 0.1538462), 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 0.5039063), wk = 0.0028902 k( 205) = ( 0.5078125 0.4843750 0.5078125), wk = 0.0028902 k( 206) = ( 0.5117188 0.4765625 0.5117188), wk = 0.0028902 k( 207) = ( 0.5156250 0.4687500 0.5156250), wk = 0.0028902 k( 208) = ( 0.5195312 0.4609375 0.5195312), 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 0.5351563), wk = 0.0028902 k( 213) = ( 0.5390625 0.4218750 0.5390625), wk = 0.0028902 k( 214) = ( 0.5429688 0.4140625 0.5429688), wk = 0.0028902 k( 215) = ( 0.5468750 0.4062500 0.5468750), wk = 0.0028902 k( 216) = ( 0.5507812 0.3984375 0.5507812), wk = 0.0028902 k( 217) = ( 0.5546875 0.3906250 0.5546875), wk = 0.0028902 k( 218) = ( 0.5585938 0.3828125 0.5585938), wk = 0.0028902 k( 219) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0028902 k( 220) = ( 0.5664062 0.3671875 0.5664062), 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 0.5820313), 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: 20107 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 16865 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 118, 28) NL pseudopotentials 0.04 Mb ( 59, 48) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.00 Mb ( 557) G-vector shells 0.00 Mb ( 199) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.20 Mb ( 118, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.04 Mb ( 48, 2, 28) The potential is recalculated from file : ./PbSe.save/charge-density.dat Starting wfc are 26 randomized atomic wfcs + 2 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.0 secs Computing kpt #: 2 total cpu time spent up to now is 2.2 secs Computing kpt #: 3 total cpu time spent up to now is 2.4 secs Computing kpt #: 4 total cpu time spent up to now is 2.6 secs Computing kpt #: 5 total cpu time spent up to now is 2.7 secs Computing kpt #: 6 total cpu time spent up to now is 2.8 secs Computing kpt #: 7 total cpu time spent up to now is 3.0 secs Computing kpt #: 8 total cpu time spent up to now is 3.1 secs Computing kpt #: 9 total cpu time spent up to now is 3.2 secs Computing kpt #: 10 total cpu time spent up to now is 3.3 secs Computing kpt #: 11 total cpu time spent up to now is 3.5 secs Computing kpt #: 12 total cpu time spent up to now is 3.6 secs Computing kpt #: 13 total cpu time spent up to now is 3.7 secs Computing kpt #: 14 total cpu time spent up to now is 3.8 secs Computing kpt #: 15 total cpu time spent up to now is 3.9 secs Computing kpt #: 16 total cpu time spent up to now is 4.0 secs Computing kpt #: 17 total cpu time spent up to now is 4.1 secs Computing kpt #: 18 total cpu time spent up to now is 4.2 secs Computing kpt #: 19 total cpu time spent up to now is 4.3 secs Computing kpt #: 20 total cpu time spent up to now is 4.4 secs Computing kpt #: 21 total cpu time spent up to now is 4.5 secs Computing kpt #: 22 total cpu time spent up to now is 4.6 secs Computing kpt #: 23 total cpu time spent up to now is 4.7 secs Computing kpt #: 24 total cpu time spent up to now is 4.8 secs Computing kpt #: 25 total cpu time spent up to now is 4.9 secs Computing kpt #: 26 total cpu time spent up to now is 5.0 secs Computing kpt #: 27 total cpu time spent up to now is 5.1 secs Computing kpt #: 28 total cpu time spent up to now is 5.2 secs Computing kpt #: 29 total cpu time spent up to now is 5.3 secs Computing kpt #: 30 total cpu time spent up to now is 5.4 secs Computing kpt #: 31 total cpu time spent up to now is 5.5 secs Computing kpt #: 32 total cpu time spent up to now is 5.6 secs Computing kpt #: 33 total cpu time spent up to now is 5.7 secs Computing kpt #: 34 total cpu time spent up to now is 5.8 secs Computing kpt #: 35 total cpu time spent up to now is 5.9 secs Computing kpt #: 36 total cpu time spent up to now is 6.0 secs Computing kpt #: 37 total cpu time spent up to now is 6.1 secs Computing kpt #: 38 total cpu time spent up to now is 6.2 secs Computing kpt #: 39 total cpu time spent up to now is 6.3 secs Computing kpt #: 40 total cpu time spent up to now is 6.4 secs Computing kpt #: 41 total cpu time spent up to now is 6.5 secs Computing kpt #: 42 total cpu time spent up to now is 6.5 secs Computing kpt #: 43 total cpu time spent up to now is 6.6 secs Computing kpt #: 44 total cpu time spent up to now is 6.7 secs Computing kpt #: 45 total cpu time spent up to now is 6.8 secs Computing kpt #: 46 total cpu time spent up to now is 6.9 secs Computing kpt #: 47 total cpu time spent up to now is 7.0 secs Computing kpt #: 48 total cpu time spent up to now is 7.1 secs Computing kpt #: 49 total cpu time spent up to now is 7.1 secs Computing kpt #: 50 total cpu time spent up to now is 7.2 secs Computing kpt #: 51 total cpu time spent up to now is 7.3 secs Computing kpt #: 52 total cpu time spent up to now is 7.4 secs Computing kpt #: 53 total cpu time spent up to now is 7.5 secs Computing kpt #: 54 total cpu time spent up to now is 7.6 secs Computing kpt #: 55 total cpu time spent up to now is 7.6 secs Computing kpt #: 56 total cpu time spent up to now is 7.7 secs Computing kpt #: 57 total cpu time spent up to now is 7.8 secs Computing kpt #: 58 total cpu time spent up to now is 7.9 secs Computing kpt #: 59 total cpu time spent up to now is 8.0 secs Computing kpt #: 60 total cpu time spent up to now is 8.1 secs Computing kpt #: 61 total cpu time spent up to now is 8.2 secs Computing kpt #: 62 total cpu time spent up to now is 8.3 secs Computing kpt #: 63 total cpu time spent up to now is 8.4 secs Computing kpt #: 64 total cpu time spent up to now is 8.4 secs Computing kpt #: 65 total cpu time spent up to now is 8.5 secs Computing kpt #: 66 total cpu time spent up to now is 8.6 secs Computing kpt #: 67 total cpu time spent up to now is 8.7 secs Computing kpt #: 68 total cpu time spent up to now is 8.8 secs Computing kpt #: 69 total cpu time spent up to now is 8.9 secs Computing kpt #: 70 total cpu time spent up to now is 9.0 secs Computing kpt #: 71 total cpu time spent up to now is 9.1 secs Computing kpt #: 72 total cpu time spent up to now is 9.2 secs Computing kpt #: 73 total cpu time spent up to now is 9.3 secs Computing kpt #: 74 total cpu time spent up to now is 9.4 secs Computing kpt #: 75 total cpu time spent up to now is 9.5 secs Computing kpt #: 76 total cpu time spent up to now is 9.6 secs Computing kpt #: 77 total cpu time spent up to now is 9.8 secs Computing kpt #: 78 total cpu time spent up to now is 9.9 secs Computing kpt #: 79 total cpu time spent up to now is 10.0 secs Computing kpt #: 80 total cpu time spent up to now is 10.1 secs Computing kpt #: 81 total cpu time spent up to now is 10.2 secs Computing kpt #: 82 total cpu time spent up to now is 10.3 secs Computing kpt #: 83 total cpu time spent up to now is 10.4 secs Computing kpt #: 84 total cpu time spent up to now is 10.5 secs Computing kpt #: 85 total cpu time spent up to now is 10.7 secs Computing kpt #: 86 total cpu time spent up to now is 10.8 secs Computing kpt #: 87 total cpu time spent up to now is 10.9 secs Computing kpt #: 88 total cpu time spent up to now is 11.0 secs Computing kpt #: 89 total cpu time spent up to now is 11.1 secs Computing kpt #: 90 total cpu time spent up to now is 11.2 secs Computing kpt #: 91 total cpu time spent up to now is 11.3 secs Computing kpt #: 92 total cpu time spent up to now is 11.4 secs Computing kpt #: 93 total cpu time spent up to now is 11.5 secs Computing kpt #: 94 total cpu time spent up to now is 11.6 secs Computing kpt #: 95 total cpu time spent up to now is 11.7 secs Computing kpt #: 96 total cpu time spent up to now is 11.8 secs Computing kpt #: 97 total cpu time spent up to now is 11.9 secs Computing kpt #: 98 total cpu time spent up to now is 12.0 secs Computing kpt #: 99 total cpu time spent up to now is 12.1 secs Computing kpt #: 100 total cpu time spent up to now is 12.2 secs Computing kpt #: 101 total cpu time spent up to now is 12.3 secs Computing kpt #: 102 total cpu time spent up to now is 12.4 secs Computing kpt #: 103 total cpu time spent up to now is 12.5 secs Computing kpt #: 104 total cpu time spent up to now is 12.6 secs Computing kpt #: 105 total cpu time spent up to now is 12.7 secs Computing kpt #: 106 total cpu time spent up to now is 12.8 secs Computing kpt #: 107 total cpu time spent up to now is 12.9 secs Computing kpt #: 108 total cpu time spent up to now is 13.0 secs Computing kpt #: 109 total cpu time spent up to now is 13.2 secs Computing kpt #: 110 total cpu time spent up to now is 13.3 secs Computing kpt #: 111 total cpu time spent up to now is 13.4 secs Computing kpt #: 112 total cpu time spent up to now is 13.5 secs Computing kpt #: 113 total cpu time spent up to now is 13.6 secs Computing kpt #: 114 total cpu time spent up to now is 13.8 secs Computing kpt #: 115 total cpu time spent up to now is 13.9 secs Computing kpt #: 116 total cpu time spent up to now is 14.1 secs Computing kpt #: 117 total cpu time spent up to now is 14.2 secs Computing kpt #: 118 total cpu time spent up to now is 14.4 secs Computing kpt #: 119 total cpu time spent up to now is 14.5 secs Computing kpt #: 120 total cpu time spent up to now is 14.6 secs Computing kpt #: 121 total cpu time spent up to now is 14.7 secs Computing kpt #: 122 total cpu time spent up to now is 14.9 secs Computing kpt #: 123 total cpu time spent up to now is 15.0 secs Computing kpt #: 124 total cpu time spent up to now is 15.1 secs Computing kpt #: 125 total cpu time spent up to now is 15.2 secs Computing kpt #: 126 total cpu time spent up to now is 15.3 secs Computing kpt #: 127 total cpu time spent up to now is 15.5 secs Computing kpt #: 128 total cpu time spent up to now is 15.6 secs Computing kpt #: 129 total cpu time spent up to now is 15.7 secs Computing kpt #: 130 total cpu time spent up to now is 15.8 secs Computing kpt #: 131 total cpu time spent up to now is 15.9 secs Computing kpt #: 132 total cpu time spent up to now is 16.1 secs Computing kpt #: 133 total cpu time spent up to now is 16.2 secs Computing kpt #: 134 total cpu time spent up to now is 16.3 secs Computing kpt #: 135 total cpu time spent up to now is 16.4 secs Computing kpt #: 136 total cpu time spent up to now is 16.5 secs Computing kpt #: 137 total cpu time spent up to now is 16.7 secs Computing kpt #: 138 total cpu time spent up to now is 16.8 secs Computing kpt #: 139 total cpu time spent up to now is 16.9 secs Computing kpt #: 140 total cpu time spent up to now is 17.0 secs Computing kpt #: 141 total cpu time spent up to now is 17.2 secs Computing kpt #: 142 total cpu time spent up to now is 17.3 secs Computing kpt #: 143 total cpu time spent up to now is 17.4 secs Computing kpt #: 144 total cpu time spent up to now is 17.6 secs Computing kpt #: 145 total cpu time spent up to now is 17.8 secs Computing kpt #: 146 total cpu time spent up to now is 17.9 secs Computing kpt #: 147 total cpu time spent up to now is 18.1 secs Computing kpt #: 148 total cpu time spent up to now is 18.3 secs Computing kpt #: 149 total cpu time spent up to now is 18.5 secs Computing kpt #: 150 total cpu time spent up to now is 18.7 secs Computing kpt #: 151 total cpu time spent up to now is 18.9 secs Computing kpt #: 152 total cpu time spent up to now is 19.1 secs Computing kpt #: 153 total cpu time spent up to now is 19.3 secs Computing kpt #: 154 total cpu time spent up to now is 19.5 secs Computing kpt #: 155 total cpu time spent up to now is 19.8 secs Computing kpt #: 156 total cpu time spent up to now is 19.9 secs Computing kpt #: 157 total cpu time spent up to now is 20.1 secs Computing kpt #: 158 total cpu time spent up to now is 20.6 secs Computing kpt #: 159 total cpu time spent up to now is 20.8 secs Computing kpt #: 160 total cpu time spent up to now is 21.0 secs Computing kpt #: 161 total cpu time spent up to now is 21.3 secs Computing kpt #: 162 total cpu time spent up to now is 21.5 secs Computing kpt #: 163 total cpu time spent up to now is 21.7 secs Computing kpt #: 164 total cpu time spent up to now is 21.8 secs Computing kpt #: 165 total cpu time spent up to now is 22.0 secs Computing kpt #: 166 total cpu time spent up to now is 22.2 secs Computing kpt #: 167 total cpu time spent up to now is 22.3 secs Computing kpt #: 168 total cpu time spent up to now is 22.4 secs Computing kpt #: 169 total cpu time spent up to now is 22.6 secs Computing kpt #: 170 total cpu time spent up to now is 22.7 secs Computing kpt #: 171 total cpu time spent up to now is 22.8 secs Computing kpt #: 172 total cpu time spent up to now is 22.9 secs Computing kpt #: 173 total cpu time spent up to now is 23.1 secs Computing kpt #: 174 total cpu time spent up to now is 23.2 secs Computing kpt #: 175 total cpu time spent up to now is 23.3 secs Computing kpt #: 176 total cpu time spent up to now is 23.4 secs Computing kpt #: 177 total cpu time spent up to now is 23.5 secs Computing kpt #: 178 total cpu time spent up to now is 23.6 secs Computing kpt #: 179 total cpu time spent up to now is 23.8 secs Computing kpt #: 180 total cpu time spent up to now is 23.9 secs Computing kpt #: 181 total cpu time spent up to now is 24.0 secs Computing kpt #: 182 total cpu time spent up to now is 24.1 secs Computing kpt #: 183 total cpu time spent up to now is 24.2 secs Computing kpt #: 184 total cpu time spent up to now is 24.3 secs Computing kpt #: 185 total cpu time spent up to now is 24.4 secs Computing kpt #: 186 total cpu time spent up to now is 24.5 secs Computing kpt #: 187 total cpu time spent up to now is 24.6 secs Computing kpt #: 188 total cpu time spent up to now is 24.8 secs Computing kpt #: 189 total cpu time spent up to now is 24.9 secs Computing kpt #: 190 total cpu time spent up to now is 25.0 secs Computing kpt #: 191 total cpu time spent up to now is 25.1 secs Computing kpt #: 192 total cpu time spent up to now is 25.2 secs Computing kpt #: 193 total cpu time spent up to now is 25.3 secs Computing kpt #: 194 total cpu time spent up to now is 25.4 secs Computing kpt #: 195 total cpu time spent up to now is 25.5 secs Computing kpt #: 196 total cpu time spent up to now is 25.6 secs Computing kpt #: 197 total cpu time spent up to now is 25.7 secs Computing kpt #: 198 total cpu time spent up to now is 25.8 secs Computing kpt #: 199 total cpu time spent up to now is 25.9 secs Computing kpt #: 200 total cpu time spent up to now is 26.0 secs Computing kpt #: 201 total cpu time spent up to now is 26.1 secs Computing kpt #: 202 total cpu time spent up to now is 26.2 secs Computing kpt #: 203 total cpu time spent up to now is 26.4 secs Computing kpt #: 204 total cpu time spent up to now is 26.5 secs Computing kpt #: 205 total cpu time spent up to now is 26.6 secs Computing kpt #: 206 total cpu time spent up to now is 26.7 secs Computing kpt #: 207 total cpu time spent up to now is 26.8 secs Computing kpt #: 208 total cpu time spent up to now is 26.9 secs Computing kpt #: 209 total cpu time spent up to now is 27.0 secs Computing kpt #: 210 total cpu time spent up to now is 27.1 secs Computing kpt #: 211 total cpu time spent up to now is 27.3 secs Computing kpt #: 212 total cpu time spent up to now is 27.4 secs Computing kpt #: 213 total cpu time spent up to now is 27.5 secs Computing kpt #: 214 total cpu time spent up to now is 27.6 secs Computing kpt #: 215 total cpu time spent up to now is 27.7 secs Computing kpt #: 216 total cpu time spent up to now is 27.8 secs Computing kpt #: 217 total cpu time spent up to now is 27.9 secs Computing kpt #: 218 total cpu time spent up to now is 28.1 secs Computing kpt #: 219 total cpu time spent up to now is 28.2 secs Computing kpt #: 220 total cpu time spent up to now is 28.3 secs Computing kpt #: 221 total cpu time spent up to now is 28.4 secs Computing kpt #: 222 total cpu time spent up to now is 28.5 secs Computing kpt #: 223 total cpu time spent up to now is 28.6 secs Computing kpt #: 224 total cpu time spent up to now is 28.7 secs Computing kpt #: 225 total cpu time spent up to now is 28.8 secs Computing kpt #: 226 total cpu time spent up to now is 28.9 secs Computing kpt #: 227 total cpu time spent up to now is 29.1 secs Computing kpt #: 228 total cpu time spent up to now is 29.2 secs Computing kpt #: 229 total cpu time spent up to now is 29.3 secs Computing kpt #: 230 total cpu time spent up to now is 29.4 secs Computing kpt #: 231 total cpu time spent up to now is 29.5 secs Computing kpt #: 232 total cpu time spent up to now is 29.6 secs Computing kpt #: 233 total cpu time spent up to now is 29.7 secs Computing kpt #: 234 total cpu time spent up to now is 29.8 secs Computing kpt #: 235 total cpu time spent up to now is 29.9 secs Computing kpt #: 236 total cpu time spent up to now is 30.0 secs Computing kpt #: 237 total cpu time spent up to now is 30.1 secs Computing kpt #: 238 total cpu time spent up to now is 30.2 secs Computing kpt #: 239 total cpu time spent up to now is 30.3 secs Computing kpt #: 240 total cpu time spent up to now is 30.4 secs Computing kpt #: 241 total cpu time spent up to now is 30.5 secs Computing kpt #: 242 total cpu time spent up to now is 30.6 secs Computing kpt #: 243 total cpu time spent up to now is 30.7 secs Computing kpt #: 244 total cpu time spent up to now is 30.8 secs Computing kpt #: 245 total cpu time spent up to now is 30.9 secs Computing kpt #: 246 total cpu time spent up to now is 31.0 secs Computing kpt #: 247 total cpu time spent up to now is 31.1 secs Computing kpt #: 248 total cpu time spent up to now is 31.2 secs Computing kpt #: 249 total cpu time spent up to now is 31.3 secs Computing kpt #: 250 total cpu time spent up to now is 31.4 secs Computing kpt #: 251 total cpu time spent up to now is 31.5 secs Computing kpt #: 252 total cpu time spent up to now is 31.7 secs Computing kpt #: 253 total cpu time spent up to now is 31.8 secs Computing kpt #: 254 total cpu time spent up to now is 31.9 secs Computing kpt #: 255 total cpu time spent up to now is 32.0 secs Computing kpt #: 256 total cpu time spent up to now is 32.1 secs Computing kpt #: 257 total cpu time spent up to now is 32.2 secs Computing kpt #: 258 total cpu time spent up to now is 32.3 secs Computing kpt #: 259 total cpu time spent up to now is 32.4 secs Computing kpt #: 260 total cpu time spent up to now is 32.5 secs Computing kpt #: 261 total cpu time spent up to now is 32.7 secs Computing kpt #: 262 total cpu time spent up to now is 32.8 secs Computing kpt #: 263 total cpu time spent up to now is 32.9 secs Computing kpt #: 264 total cpu time spent up to now is 33.1 secs Computing kpt #: 265 total cpu time spent up to now is 33.2 secs Computing kpt #: 266 total cpu time spent up to now is 33.3 secs Computing kpt #: 267 total cpu time spent up to now is 33.5 secs Computing kpt #: 268 total cpu time spent up to now is 33.6 secs Computing kpt #: 269 total cpu time spent up to now is 33.8 secs Computing kpt #: 270 total cpu time spent up to now is 33.9 secs Computing kpt #: 271 total cpu time spent up to now is 34.0 secs Computing kpt #: 272 total cpu time spent up to now is 34.1 secs Computing kpt #: 273 total cpu time spent up to now is 34.2 secs Computing kpt #: 274 total cpu time spent up to now is 34.3 secs Computing kpt #: 275 total cpu time spent up to now is 34.4 secs Computing kpt #: 276 total cpu time spent up to now is 34.6 secs Computing kpt #: 277 total cpu time spent up to now is 34.7 secs Computing kpt #: 278 total cpu time spent up to now is 34.8 secs Computing kpt #: 279 total cpu time spent up to now is 34.9 secs Computing kpt #: 280 total cpu time spent up to now is 35.0 secs Computing kpt #: 281 total cpu time spent up to now is 35.2 secs Computing kpt #: 282 total cpu time spent up to now is 35.3 secs Computing kpt #: 283 total cpu time spent up to now is 36.1 secs Computing kpt #: 284 total cpu time spent up to now is 36.2 secs Computing kpt #: 285 total cpu time spent up to now is 36.3 secs Computing kpt #: 286 total cpu time spent up to now is 36.5 secs Computing kpt #: 287 total cpu time spent up to now is 36.6 secs Computing kpt #: 288 total cpu time spent up to now is 36.7 secs Computing kpt #: 289 total cpu time spent up to now is 36.8 secs Computing kpt #: 290 total cpu time spent up to now is 36.9 secs Computing kpt #: 291 total cpu time spent up to now is 37.0 secs Computing kpt #: 292 total cpu time spent up to now is 37.2 secs Computing kpt #: 293 total cpu time spent up to now is 37.3 secs Computing kpt #: 294 total cpu time spent up to now is 37.4 secs Computing kpt #: 295 total cpu time spent up to now is 37.5 secs Computing kpt #: 296 total cpu time spent up to now is 37.6 secs Computing kpt #: 297 total cpu time spent up to now is 37.7 secs Computing kpt #: 298 total cpu time spent up to now is 37.8 secs Computing kpt #: 299 total cpu time spent up to now is 37.9 secs Computing kpt #: 300 total cpu time spent up to now is 38.0 secs Computing kpt #: 301 total cpu time spent up to now is 38.2 secs Computing kpt #: 302 total cpu time spent up to now is 38.3 secs Computing kpt #: 303 total cpu time spent up to now is 38.4 secs Computing kpt #: 304 total cpu time spent up to now is 38.5 secs Computing kpt #: 305 total cpu time spent up to now is 38.6 secs Computing kpt #: 306 total cpu time spent up to now is 38.7 secs Computing kpt #: 307 total cpu time spent up to now is 38.8 secs Computing kpt #: 308 total cpu time spent up to now is 39.0 secs Computing kpt #: 309 total cpu time spent up to now is 39.1 secs Computing kpt #: 310 total cpu time spent up to now is 39.2 secs Computing kpt #: 311 total cpu time spent up to now is 39.3 secs Computing kpt #: 312 total cpu time spent up to now is 39.4 secs Computing kpt #: 313 total cpu time spent up to now is 39.5 secs Computing kpt #: 314 total cpu time spent up to now is 39.6 secs Computing kpt #: 315 total cpu time spent up to now is 39.7 secs Computing kpt #: 316 total cpu time spent up to now is 39.8 secs Computing kpt #: 317 total cpu time spent up to now is 40.0 secs Computing kpt #: 318 total cpu time spent up to now is 40.1 secs Computing kpt #: 319 total cpu time spent up to now is 40.2 secs Computing kpt #: 320 total cpu time spent up to now is 40.3 secs Computing kpt #: 321 total cpu time spent up to now is 40.4 secs Computing kpt #: 322 total cpu time spent up to now is 40.5 secs Computing kpt #: 323 total cpu time spent up to now is 40.6 secs Computing kpt #: 324 total cpu time spent up to now is 40.7 secs Computing kpt #: 325 total cpu time spent up to now is 40.8 secs Computing kpt #: 326 total cpu time spent up to now is 40.9 secs Computing kpt #: 327 total cpu time spent up to now is 41.0 secs Computing kpt #: 328 total cpu time spent up to now is 41.1 secs Computing kpt #: 329 total cpu time spent up to now is 41.2 secs Computing kpt #: 330 total cpu time spent up to now is 41.3 secs Computing kpt #: 331 total cpu time spent up to now is 41.4 secs Computing kpt #: 332 total cpu time spent up to now is 41.5 secs Computing kpt #: 333 total cpu time spent up to now is 41.6 secs Computing kpt #: 334 total cpu time spent up to now is 41.7 secs Computing kpt #: 335 total cpu time spent up to now is 41.7 secs Computing kpt #: 336 total cpu time spent up to now is 41.8 secs Computing kpt #: 337 total cpu time spent up to now is 41.9 secs Computing kpt #: 338 total cpu time spent up to now is 42.0 secs Computing kpt #: 339 total cpu time spent up to now is 42.1 secs Computing kpt #: 340 total cpu time spent up to now is 42.2 secs Computing kpt #: 341 total cpu time spent up to now is 42.3 secs Computing kpt #: 342 total cpu time spent up to now is 42.4 secs Computing kpt #: 343 total cpu time spent up to now is 42.5 secs Computing kpt #: 344 total cpu time spent up to now is 42.5 secs Computing kpt #: 345 total cpu time spent up to now is 42.6 secs Computing kpt #: 346 total cpu time spent up to now is 42.7 secs ethr = 5.00E-08, avg # of iterations = 15.7 total cpu time spent up to now is 42.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2085 PWs) bands (ev): -10.0445 -10.0445 -10.0445 -10.0445 -7.4886 -7.4886 -7.4873 -7.4873 -7.4873 -7.4873 -5.4806 -5.4806 1.8925 1.8925 5.7504 5.7504 6.4210 6.4210 6.4210 6.4210 11.2001 11.2001 13.5797 13.5797 13.5797 13.5797 14.6377 14.6377 k = 0.0096-0.0056 0.0079 ( 2085 PWs) bands (ev): -10.0445 -10.0445 -10.0445 -10.0445 -7.4886 -7.4886 -7.4873 -7.4873 -7.4873 -7.4873 -5.4797 -5.4797 1.8891 1.8891 5.7517 5.7517 6.4197 6.4197 6.4244 6.4244 11.1950 11.1950 13.5605 13.5605 13.5751 13.5751 14.6340 14.6341 k = 0.0192-0.0111 0.0157 ( 2089 PWs) bands (ev): -10.0445 -10.0445 -10.0445 -10.0445 -7.4885 -7.4885 -7.4874 -7.4874 -7.4873 -7.4873 -5.4769 -5.4769 1.8788 1.8788 5.7550 5.7550 6.4156 6.4156 6.4345 6.4345 11.1796 11.1796 13.5053 13.5053 13.5620 13.5620 14.6175 14.6175 k = 0.0288-0.0167 0.0236 ( 2089 PWs) bands (ev): -10.0445 -10.0445 -10.0445 -10.0445 -7.4884 -7.4884 -7.4875 -7.4875 -7.4872 -7.4872 -5.4723 -5.4723 1.8619 1.8619 5.7599 5.7599 6.4087 6.4087 6.4520 6.4520 11.1535 11.1535 13.4204 13.4204 13.5417 13.5417 14.5818 14.5818 k = 0.0385-0.0222 0.0314 ( 2093 PWs) bands (ev): -10.0445 -10.0445 -10.0444 -10.0444 -7.4883 -7.4883 -7.4877 -7.4877 -7.4870 -7.4870 -5.4658 -5.4658 1.8388 1.8388 5.7650 5.7650 6.3992 6.3992 6.4773 6.4773 11.1162 11.1162 13.3138 13.3138 13.5161 13.5161 14.5283 14.5283 k = 0.0481-0.0278 0.0393 ( 2093 PWs) bands (ev): -10.0444 -10.0444 -10.0444 -10.0444 -7.4882 -7.4882 -7.4879 -7.4879 -7.4868 -7.4868 -5.4575 -5.4575 1.8099 1.8099 5.7692 5.7692 6.3871 6.3871 6.5112 6.5112 11.0672 11.0672 13.1939 13.1939 13.4872 13.4872 14.4617 14.4617 k = 0.0577-0.0333 0.0471 ( 2093 PWs) bands (ev): -10.0444 -10.0444 -10.0443 -10.0443 -7.4882 -7.4882 -7.4882 -7.4882 -7.4864 -7.4864 -5.4472 -5.4472 1.7758 1.7758 5.7713 5.7713 6.3724 6.3724 6.5540 6.5540 11.0058 11.0058 13.0682 13.0682 13.4567 13.4567 14.3857 14.3857 k = 0.0673-0.0389 0.0550 ( 2093 PWs) bands (ev): -10.0444 -10.0444 -10.0442 -10.0442 -7.4886 -7.4886 -7.4881 -7.4881 -7.4860 -7.4860 -5.4352 -5.4352 1.7371 1.7371 5.7703 5.7703 6.3552 6.3552 6.6058 6.6058 10.9313 10.9313 12.9432 12.9432 13.4261 13.4261 14.3033 14.3033 k = 0.0769-0.0444 0.0628 ( 2093 PWs) bands (ev): -10.0443 -10.0443 -10.0441 -10.0441 -7.4891 -7.4891 -7.4881 -7.4881 -7.4855 -7.4855 -5.4213 -5.4213 1.6944 1.6944 5.7655 5.7655 6.3356 6.3356 6.6662 6.6662 10.8435 10.8435 12.8239 12.8239 13.3966 13.3966 14.2165 14.2165 k = 0.0865-0.0500 0.0707 ( 2093 PWs) bands (ev): -10.0443 -10.0443 -10.0440 -10.0440 -7.4896 -7.4896 -7.4881 -7.4881 -7.4849 -7.4849 -5.4055 -5.4055 1.6484 1.6484 5.7566 5.7566 6.3137 6.3137 6.7342 6.7342 10.7428 10.7428 12.7141 12.7141 13.3690 13.3690 14.1270 14.1270 k = 0.0962-0.0555 0.0785 ( 2101 PWs) bands (ev): -10.0443 -10.0443 -10.0439 -10.0439 -7.4903 -7.4903 -7.4881 -7.4881 -7.4842 -7.4842 -5.3879 -5.3879 1.5997 1.5997 5.7436 5.7436 6.2895 6.2895 6.8083 6.8083 10.6303 10.6303 12.6160 12.6160 13.3440 13.3440 14.0359 14.0359 k = 0.1058-0.0611 0.0864 ( 2101 PWs) bands (ev): -10.0442 -10.0442 -10.0437 -10.0437 -7.4911 -7.4911 -7.4881 -7.4881 -7.4834 -7.4834 -5.3684 -5.3684 1.5488 1.5488 5.7266 5.7266 6.2633 6.2633 6.8867 6.8867 10.5082 10.5082 12.5311 12.5311 13.3221 13.3221 13.9441 13.9441 k = 0.1154-0.0666 0.0942 ( 2105 PWs) bands (ev): -10.0442 -10.0442 -10.0436 -10.0436 -7.4921 -7.4921 -7.4881 -7.4881 -7.4826 -7.4826 -5.3471 -5.3471 1.4965 1.4965 5.7061 5.7061 6.2351 6.2351 6.9671 6.9671 10.3794 10.3794 12.4594 12.4594 13.3036 13.3036 13.8522 13.8522 k = 0.1250-0.0722 0.1021 ( 2097 PWs) bands (ev): -10.0443 -10.0443 -10.0434 -10.0434 -7.4931 -7.4931 -7.4882 -7.4882 -7.4817 -7.4817 -5.3240 -5.3240 1.4431 1.4431 5.6822 5.6822 6.2050 6.2050 7.0466 7.0466 10.2478 10.2478 12.4005 12.4005 13.2888 13.2888 13.7609 13.7609 k = 0.1346-0.0777 0.1099 ( 2097 PWs) bands (ev): -10.0443 -10.0443 -10.0433 -10.0433 -7.4944 -7.4944 -7.4882 -7.4882 -7.4807 -7.4807 -5.2992 -5.2992 1.3893 1.3893 5.6553 5.6553 6.1733 6.1733 7.1217 7.1217 10.1183 10.1183 12.3534 12.3534 13.2778 13.2778 13.6705 13.6705 k = 0.1442-0.0833 0.1178 ( 2097 PWs) bands (ev): -10.0443 -10.0443 -10.0431 -10.0431 -7.4958 -7.4958 -7.4882 -7.4882 -7.4797 -7.4797 -5.2725 -5.2725 1.3354 1.3354 5.6259 5.6259 6.1400 6.1400 7.1883 7.1883 9.9961 9.9961 12.3170 12.3170 13.2707 13.2707 13.5813 13.5813 k = 0.1538-0.0888 0.1256 ( 2105 PWs) bands (ev): -10.0444 -10.0444 -10.0429 -10.0429 -7.4974 -7.4974 -7.4883 -7.4883 -7.4786 -7.4786 -5.2441 -5.2441 1.2818 1.2818 5.5941 5.5941 6.1054 6.1054 7.2415 7.2415 9.8873 9.8873 12.2903 12.2903 13.2676 13.2676 13.4936 13.4936 k = 0.1635-0.0944 0.1335 ( 2097 PWs) bands (ev): -10.0445 -10.0445 -10.0427 -10.0427 -7.4991 -7.4991 -7.4883 -7.4883 -7.4775 -7.4775 -5.2141 -5.2141 1.2290 1.2290 5.5603 5.5603 6.0694 6.0694 7.2760 7.2760 9.7983 9.7983 12.2723 12.2723 13.2682 13.2682 13.4079 13.4079 k = 0.1731-0.0999 0.1413 ( 2097 PWs) bands (ev): -10.0446 -10.0446 -10.0425 -10.0425 -7.5011 -7.5011 -7.4884 -7.4884 -7.4763 -7.4763 -5.1824 -5.1824 1.1772 1.1772 5.5249 5.5249 6.0325 6.0325 7.2864 7.2864 9.7351 9.7351 12.2619 12.2619 13.2712 13.2712 13.3254 13.3254 k = 0.1827-0.1055 0.1492 ( 2097 PWs) bands (ev): -10.0448 -10.0448 -10.0423 -10.0423 -7.5032 -7.5032 -7.4884 -7.4884 -7.4751 -7.4751 -5.1490 -5.1490 1.1268 1.1268 5.4879 5.4879 5.9945 5.9945 7.2688 7.2688 9.7025 9.7025 12.2585 12.2585 13.2365 13.2365 13.2866 13.2866 k = 0.1923-0.1110 0.1570 ( 2089 PWs) bands (ev): -10.0449 -10.0449 -10.0421 -10.0421 -7.5055 -7.5055 -7.4885 -7.4885 -7.4738 -7.4738 -5.1142 -5.1142 1.0780 1.0780 5.4497 5.4497 5.9559 5.9559 7.2212 7.2212 9.7028 9.7028 12.2614 12.2614 13.1583 13.1583 13.2970 13.2970 k = 0.2019-0.1166 0.1649 ( 2093 PWs) bands (ev): -10.0452 -10.0452 -10.0419 -10.0419 -7.5079 -7.5079 -7.4885 -7.4885 -7.4725 -7.4725 -5.0779 -5.0779 1.0310 1.0310 5.4105 5.4105 5.9166 5.9166 7.1444 7.1444 9.7357 9.7357 12.2701 12.2701 13.0805 13.0805 13.3130 13.3130 k = 0.2115-0.1221 0.1727 ( 2093 PWs) bands (ev): -10.0454 -10.0454 -10.0417 -10.0417 -7.5106 -7.5106 -7.4886 -7.4886 -7.4712 -7.4712 -5.0402 -5.0402 0.9862 0.9862 5.3705 5.3705 5.8769 5.8769 7.0415 7.0415 9.7981 9.7981 12.2841 12.2841 13.0046 13.0046 13.3327 13.3327 k = 0.2212-0.1277 0.1806 ( 2085 PWs) bands (ev): -10.0457 -10.0457 -10.0415 -10.0415 -7.5134 -7.5134 -7.4886 -7.4886 -7.4699 -7.4699 -5.0013 -5.0013 0.9436 0.9436 5.3299 5.3299 5.8369 5.8369 6.9170 6.9170 9.8858 9.8858 12.3031 12.3031 12.9309 12.9309 13.3560 13.3560 k = 0.2308-0.1332 0.1884 ( 2089 PWs) bands (ev): -10.0460 -10.0460 -10.0413 -10.0413 -7.5163 -7.5163 -7.4887 -7.4887 -7.4685 -7.4685 -4.9612 -4.9612 0.9035 0.9035 5.2888 5.2888 5.7967 5.7967 6.7755 6.7755 9.9942 9.9942 12.3267 12.3267 12.8594 12.8594 13.3825 13.3825 k = 0.2404-0.1388 0.1963 ( 2085 PWs) bands (ev): -10.0463 -10.0463 -10.0410 -10.0410 -7.5194 -7.5194 -7.4888 -7.4888 -7.4671 -7.4671 -4.9200 -4.9200 0.8660 0.8660 5.2474 5.2474 5.7566 5.7566 6.6212 6.6212 10.1189 10.1189 12.3548 12.3548 12.7903 12.7903 13.4121 13.4121 k = 0.2500-0.1443 0.2041 ( 2085 PWs) bands (ev): -10.0467 -10.0467 -10.0408 -10.0408 -7.5226 -7.5226 -7.4888 -7.4888 -7.4657 -7.4657 -4.8778 -4.8778 0.8313 0.8313 5.2058 5.2058 5.7167 5.7167 6.4578 6.4578 10.2563 10.2563 12.3872 12.3872 12.7236 12.7236 13.4446 13.4446 k = 0.2596-0.1499 0.2120 ( 2085 PWs) bands (ev): -10.0471 -10.0471 -10.0406 -10.0406 -7.5260 -7.5260 -7.4889 -7.4889 -7.4643 -7.4643 -4.8349 -4.8349 0.7995 0.7995 5.1641 5.1641 5.6770 5.6770 6.2882 6.2882 10.4031 10.4031 12.4239 12.4239 12.6592 12.6592 13.4798 13.4798 k = 0.2692-0.1554 0.2198 ( 2097 PWs) bands (ev): -10.0475 -10.0475 -10.0404 -10.0404 -7.5294 -7.5294 -7.4889 -7.4889 -7.4630 -7.4630 -4.7912 -4.7912 0.7707 0.7707 5.1222 5.1222 5.6379 5.6379 6.1149 6.1149 10.5569 10.5569 12.4647 12.4647 12.5973 12.5973 13.5174 13.5174 k = 0.2788-0.1610 0.2277 ( 2097 PWs) bands (ev): -10.0480 -10.0480 -10.0401 -10.0401 -7.5329 -7.5329 -7.4890 -7.4890 -7.4616 -7.4616 -4.7471 -4.7471 0.7451 0.7451 5.0800 5.0800 5.5993 5.5993 5.9399 5.9399 10.7151 10.7151 12.5098 12.5098 12.5378 12.5378 13.5572 13.5572 k = 0.2885-0.1665 0.2355 ( 2097 PWs) bands (ev): -10.0485 -10.0485 -10.0399 -10.0399 -7.5364 -7.5364 -7.4890 -7.4890 -7.4602 -7.4602 -4.7026 -4.7026 0.7227 0.7227 5.0374 5.0374 5.5614 5.5614 5.7650 5.7650 10.8759 10.8759 12.4808 12.4808 12.5592 12.5592 13.5989 13.5989 k = 0.2981-0.1721 0.2434 ( 2089 PWs) bands (ev): -10.0490 -10.0490 -10.0397 -10.0397 -7.5400 -7.5400 -7.4891 -7.4891 -7.4588 -7.4588 -4.6580 -4.6580 0.7036 0.7036 4.9935 4.9935 5.5244 5.5244 5.5924 5.5924 11.0373 11.0373 12.4262 12.4262 12.6134 12.6134 13.6424 13.6424 k = 0.3077-0.1776 0.2512 ( 2097 PWs) bands (ev): -10.0495 -10.0495 -10.0395 -10.0395 -7.5436 -7.5436 -7.4891 -7.4891 -7.4575 -7.4575 -4.6134 -4.6134 0.6879 0.6879 4.9469 4.9469 5.4245 5.4245 5.4883 5.4883 11.1974 11.1974 12.3742 12.3742 12.6726 12.6726 13.6872 13.6872 k = 0.3173-0.1832 0.2591 ( 2096 PWs) bands (ev): -10.0501 -10.0501 -10.0393 -10.0393 -7.5472 -7.5472 -7.4892 -7.4892 -7.4562 -7.4562 -4.5690 -4.5690 0.6755 0.6755 4.8942 4.8942 5.2656 5.2656 5.4532 5.4532 11.3545 11.3545 12.3247 12.3247 12.7374 12.7374 13.7332 13.7332 k = 0.3269-0.1887 0.2669 ( 2100 PWs) bands (ev): -10.0506 -10.0506 -10.0391 -10.0391 -7.5508 -7.5508 -7.4892 -7.4892 -7.4549 -7.4549 -4.5250 -4.5250 0.6667 0.6667 4.8279 4.8279 5.1242 5.1242 5.4194 5.4194 11.5065 11.5065 12.2776 12.2776 12.8083 12.8083 13.7800 13.7800 k = 0.3365-0.1943 0.2748 ( 2100 PWs) bands (ev): -10.0512 -10.0512 -10.0389 -10.0389 -7.5543 -7.5543 -7.4893 -7.4893 -7.4536 -7.4536 -4.4817 -4.4817 0.6612 0.6612 4.7364 4.7364 5.0126 5.0126 5.3868 5.3868 11.6517 11.6517 12.2331 12.2331 12.8859 12.8859 13.8273 13.8273 k = 0.3462-0.1999 0.2826 ( 2100 PWs) bands (ev): -10.0517 -10.0517 -10.0387 -10.0387 -7.5577 -7.5577 -7.4893 -7.4893 -7.4524 -7.4524 -4.4392 -4.4392 0.6592 0.6592 4.6161 4.6161 4.9350 4.9350 5.3556 5.3556 11.7883 11.7883 12.1912 12.1912 12.9707 12.9707 13.8748 13.8748 k = 0.3558-0.2054 0.2905 ( 2104 PWs) bands (ev): -10.0523 -10.0523 -10.0385 -10.0385 -7.5611 -7.5611 -7.4894 -7.4894 -7.4513 -7.4513 -4.3978 -4.3978 0.6606 0.6606 4.4785 4.4785 4.8806 4.8806 5.3258 5.3258 11.9148 11.9148 12.1517 12.1517 13.0630 13.0630 13.9221 13.9221 k = 0.3654-0.2110 0.2983 ( 2104 PWs) bands (ev): -10.0529 -10.0529 -10.0383 -10.0383 -7.5643 -7.5643 -7.4894 -7.4894 -7.4502 -7.4502 -4.3577 -4.3577 0.6651 0.6651 4.3350 4.3350 4.8386 4.8386 5.2976 5.2976 12.0302 12.0302 12.1148 12.1148 13.1625 13.1625 13.9689 13.9689 k = 0.3750-0.2165 0.3062 ( 2104 PWs) bands (ev): -10.0534 -10.0534 -10.0382 -10.0382 -7.5674 -7.5674 -7.4894 -7.4894 -7.4491 -7.4491 -4.3192 -4.3192 0.6728 0.6728 4.1919 4.1919 4.8036 4.8036 5.2710 5.2710 12.0804 12.0804 12.1339 12.1339 13.2684 13.2684 14.0148 14.0148 k = 0.3846-0.2221 0.3140 ( 2104 PWs) bands (ev): -10.0539 -10.0539 -10.0380 -10.0380 -7.5704 -7.5704 -7.4895 -7.4895 -7.4481 -7.4481 -4.2824 -4.2824 0.6834 0.6834 4.0521 4.0521 4.7731 4.7731 5.2461 5.2461 12.0486 12.0486 12.2262 12.2262 13.3792 13.3792 14.0593 14.0593 k = 0.3942-0.2276 0.3219 ( 2112 PWs) bands (ev): -10.0544 -10.0544 -10.0379 -10.0379 -7.5732 -7.5732 -7.4895 -7.4895 -7.4472 -7.4472 -4.2476 -4.2476 0.6966 0.6966 3.9175 3.9175 4.7459 4.7459 5.2230 5.2230 12.0193 12.0193 12.3074 12.3074 13.4930 13.4930 14.1023 14.1023 k = 0.4038-0.2332 0.3297 ( 2112 PWs) bands (ev): -10.0549 -10.0549 -10.0377 -10.0377 -7.5758 -7.5758 -7.4895 -7.4895 -7.4463 -7.4463 -4.2150 -4.2150 0.7121 0.7121 3.7894 3.7894 4.7217 4.7217 5.2016 5.2016 11.9925 11.9925 12.3785 12.3785 13.6074 13.6074 14.1432 14.1432 k = 0.4135-0.2387 0.3376 ( 2112 PWs) bands (ev): -10.0553 -10.0553 -10.0376 -10.0376 -7.5782 -7.5782 -7.4896 -7.4896 -7.4455 -7.4455 -4.1848 -4.1848 0.7293 0.7293 3.6688 3.6688 4.7000 4.7000 5.1821 5.1821 11.9683 11.9683 12.4404 12.4404 13.7201 13.7201 14.1816 14.1816 k = 0.4231-0.2443 0.3454 ( 2100 PWs) bands (ev): -10.0557 -10.0557 -10.0375 -10.0375 -7.5804 -7.5804 -7.4896 -7.4896 -7.4448 -7.4448 -4.1572 -4.1572 0.7479 0.7479 3.5567 3.5567 4.6807 4.6807 5.1646 5.1646 11.9467 11.9467 12.4939 12.4939 13.8286 13.8286 14.2172 14.2172 k = 0.4327-0.2498 0.3533 ( 2100 PWs) bands (ev): -10.0561 -10.0561 -10.0374 -10.0374 -7.5823 -7.5823 -7.4896 -7.4896 -7.4441 -7.4441 -4.1323 -4.1323 0.7672 0.7672 3.4543 3.4543 4.6638 4.6638 5.1490 5.1490 11.9275 11.9275 12.5397 12.5397 13.9305 13.9305 14.2497 14.2497 k = 0.4423-0.2554 0.3611 ( 2108 PWs) bands (ev): -10.0564 -10.0564 -10.0373 -10.0373 -7.5840 -7.5840 -7.4896 -7.4896 -7.4436 -7.4436 -4.1105 -4.1105 0.7864 0.7864 3.3624 3.3624 4.6491 4.6491 5.1354 5.1354 11.9110 11.9110 12.5786 12.5786 14.0239 14.0239 14.2786 14.2786 k = 0.4519-0.2609 0.3690 ( 2108 PWs) bands (ev): -10.0567 -10.0567 -10.0372 -10.0372 -7.5855 -7.5855 -7.4897 -7.4897 -7.4431 -7.4431 -4.0917 -4.0917 0.8047 0.8047 3.2822 3.2822 4.6368 4.6368 5.1238 5.1238 11.8970 11.8970 12.6109 12.6109 14.1066 14.1066 14.3037 14.3037 k = 0.4615-0.2665 0.3768 ( 2100 PWs) bands (ev): -10.0570 -10.0570 -10.0372 -10.0372 -7.5867 -7.5867 -7.4897 -7.4897 -7.4427 -7.4427 -4.0762 -4.0762 0.8214 0.8214 3.2147 3.2147 4.6266 4.6266 5.1143 5.1143 11.8855 11.8855 12.6369 12.6369 14.1769 14.1769 14.3246 14.3246 k = 0.4712-0.2720 0.3847 ( 2100 PWs) bands (ev): -10.0571 -10.0571 -10.0371 -10.0371 -7.5877 -7.5877 -7.4897 -7.4897 -7.4424 -7.4424 -4.0640 -4.0640 0.8354 0.8354 3.1608 3.1608 4.6188 4.6188 5.1069 5.1069 11.8766 11.8766 12.6570 12.6570 14.2332 14.2332 14.3412 14.3412 k = 0.4808-0.2776 0.3925 ( 2100 PWs) bands (ev): -10.0573 -10.0573 -10.0371 -10.0371 -7.5884 -7.5884 -7.4897 -7.4897 -7.4422 -7.4422 -4.0552 -4.0552 0.8461 0.8461 3.1217 3.1217 4.6131 4.6131 5.1016 5.1016 11.8702 11.8702 12.6712 12.6712 14.2744 14.2744 14.3532 14.3532 k = 0.4904-0.2831 0.4004 ( 2100 PWs) bands (ev): -10.0574 -10.0574 -10.0371 -10.0371 -7.5888 -7.5888 -7.4897 -7.4897 -7.4420 -7.4420 -4.0499 -4.0499 0.8528 0.8528 3.0978 3.0978 4.6098 4.6098 5.0984 5.0984 11.8664 11.8664 12.6797 12.6797 14.2995 14.2995 14.3604 14.3604 k = 0.5000-0.2887 0.4082 ( 2100 PWs) bands (ev): -10.0574 -10.0574 -10.0371 -10.0371 -7.5889 -7.5889 -7.4897 -7.4897 -7.4420 -7.4420 -4.0481 -4.0481 0.8551 0.8551 3.0898 3.0898 4.6086 4.6086 5.0974 5.0974 11.8651 11.8651 12.6825 12.6825 14.3080 14.3080 14.3629 14.3629 k = 0.5000-0.2887 0.4082 ( 2100 PWs) bands (ev): -10.0574 -10.0574 -10.0371 -10.0371 -7.5889 -7.5889 -7.4897 -7.4897 -7.4420 -7.4420 -4.0481 -4.0481 0.8551 0.8551 3.0898 3.0898 4.6086 4.6086 5.0974 5.0974 11.8651 11.8651 12.6825 12.6825 14.3080 14.3080 14.3629 14.3629 k = 0.5000-0.2776 0.4161 ( 2100 PWs) bands (ev): -10.0574 -10.0574 -10.0371 -10.0371 -7.5888 -7.5888 -7.4897 -7.4897 -7.4420 -7.4420 -4.0481 -4.0481 0.8521 0.8521 3.0911 3.0911 4.6111 4.6111 5.0997 5.0997 11.8673 11.8673 12.6789 12.6789 14.3051 14.3051 14.3561 14.3561 k = 0.5000-0.2665 0.4240 ( 2100 PWs) bands (ev): -10.0573 -10.0573 -10.0371 -10.0371 -7.5886 -7.5886 -7.4896 -7.4896 -7.4422 -7.4422 -4.0479 -4.0479 0.8434 0.8434 3.0948 3.0948 4.6178 4.6178 5.1070 5.1070 11.8740 11.8740 12.6678 12.6678 14.2934 14.2934 14.3400 14.3400 k = 0.5000-0.2554 0.4318 ( 2100 PWs) bands (ev): -10.0572 -10.0572 -10.0371 -10.0371 -7.5881 -7.5881 -7.4896 -7.4896 -7.4424 -7.4424 -4.0477 -4.0477 0.8290 0.8290 3.1010 3.1010 4.6273 4.6273 5.1207 5.1207 11.8848 11.8848 12.6485 12.6485 14.2638 14.2638 14.3258 14.3258 k = 0.5000-0.2443 0.4397 ( 2100 PWs) bands (ev): -10.0571 -10.0571 -10.0371 -10.0371 -7.5875 -7.5875 -7.4895 -7.4895 -7.4427 -7.4427 -4.0473 -4.0473 0.8095 0.8095 3.1096 3.1096 4.6372 4.6372 5.1429 5.1429 11.8993 11.8993 12.6199 12.6199 14.2165 14.2165 14.3173 14.3173 k = 0.5000-0.2332 0.4475 ( 2104 PWs) bands (ev): -10.0569 -10.0569 -10.0371 -10.0371 -7.5867 -7.5867 -7.4894 -7.4894 -7.4431 -7.4431 -4.0469 -4.0469 0.7852 0.7852 3.1207 3.1207 4.6446 4.6446 5.1759 5.1759 11.9165 11.9165 12.5808 12.5808 14.1590 14.1590 14.3118 14.3118 k = 0.5000-0.2221 0.4554 ( 2100 PWs) bands (ev): -10.0567 -10.0567 -10.0371 -10.0371 -7.5858 -7.5858 -7.4893 -7.4893 -7.4435 -7.4435 -4.0464 -4.0464 0.7570 0.7570 3.1341 3.1341 4.6471 4.6471 5.2218 5.2218 11.9350 11.9350 12.5307 12.5307 14.0973 14.0973 14.3082 14.3082 k = 0.5000-0.2110 0.4632 ( 2112 PWs) bands (ev): -10.0565 -10.0565 -10.0372 -10.0372 -7.5847 -7.5847 -7.4892 -7.4892 -7.4440 -7.4440 -4.0458 -4.0458 0.7254 0.7254 3.1500 3.1500 4.6430 4.6430 5.2815 5.2815 11.9518 11.9518 12.4703 12.4703 14.0359 14.0359 14.3070 14.3070 k = 0.5000-0.1999 0.4711 ( 2114 PWs) bands (ev): -10.0563 -10.0563 -10.0372 -10.0372 -7.5835 -7.5835 -7.4890 -7.4890 -7.4447 -7.4447 -4.0451 -4.0451 0.6910 0.6910 3.1681 3.1681 4.6319 4.6319 5.3550 5.3550 11.9611 11.9611 12.4039 12.4039 13.9777 13.9777 14.3095 14.3095 k = 0.5000-0.1887 0.4789 ( 2114 PWs) bands (ev): -10.0560 -10.0560 -10.0372 -10.0372 -7.5822 -7.5822 -7.4888 -7.4888 -7.4453 -7.4453 -4.0444 -4.0444 0.6547 0.6547 3.1885 3.1885 4.6140 4.6140 5.4413 5.4413 11.9515 11.9515 12.3428 12.3428 13.9242 13.9242 14.3170 14.3170 k = 0.5000-0.1776 0.4868 ( 2118 PWs) bands (ev): -10.0557 -10.0557 -10.0373 -10.0373 -7.5808 -7.5808 -7.4886 -7.4886 -7.4461 -7.4461 -4.0436 -4.0436 0.6170 0.6170 3.2111 3.2111 4.5901 4.5901 5.5392 5.5392 11.9057 11.9057 12.3044 12.3044 13.8755 13.8755 14.3312 14.3312 k = 0.5000-0.1665 0.4946 ( 2124 PWs) bands (ev): -10.0554 -10.0554 -10.0373 -10.0373 -7.5793 -7.5793 -7.4883 -7.4883 -7.4469 -7.4469 -4.0428 -4.0428 0.5787 0.5787 3.2358 3.2358 4.5610 4.5610 5.6471 5.6471 11.8159 11.8159 12.2982 12.2982 13.8307 13.8307 14.3535 14.3535 k = 0.5000-0.1554 0.5025 ( 2124 PWs) bands (ev): -10.0551 -10.0551 -10.0374 -10.0374 -7.5778 -7.5778 -7.4880 -7.4880 -7.4478 -7.4478 -4.0419 -4.0419 0.5402 0.5402 3.2627 3.2627 4.5276 4.5276 5.7637 5.7637 11.6912 11.6912 12.3170 12.3170 13.7883 13.7883 14.3852 14.3852 k = 0.5000-0.1443 0.5103 ( 2120 PWs) bands (ev): -10.0547 -10.0547 -10.0374 -10.0374 -7.5762 -7.5762 -7.4877 -7.4877 -7.4487 -7.4487 -4.0410 -4.0410 0.5023 0.5023 3.2916 3.2916 4.4906 4.4906 5.8876 5.8876 11.5440 11.5440 12.3505 12.3505 13.7468 13.7468 14.4271 14.4271 k = 0.5000-0.1332 0.5182 ( 2122 PWs) bands (ev): -10.0544 -10.0544 -10.0374 -10.0374 -7.5746 -7.5746 -7.4873 -7.4873 -7.4497 -7.4497 -4.0401 -4.0401 0.4653 0.4653 3.3224 3.3224 4.4505 4.4505 6.0175 6.0175 11.3829 11.3829 12.3925 12.3925 13.7049 13.7049 14.4795 14.4795 k = 0.5000-0.1221 0.5260 ( 2130 PWs) bands (ev): -10.0541 -10.0541 -10.0375 -10.0375 -7.5730 -7.5730 -7.4869 -7.4869 -7.4507 -7.4507 -4.0393 -4.0393 0.4297 0.4297 3.3551 3.3551 4.4080 4.4080 6.1519 6.1519 11.2133 11.2133 12.4396 12.4396 13.6620 13.6620 14.5424 14.5424 k = 0.5000-0.1110 0.5339 ( 2130 PWs) bands (ev): -10.0538 -10.0538 -10.0375 -10.0375 -7.5715 -7.5715 -7.4864 -7.4864 -7.4518 -7.4518 -4.0384 -4.0384 0.3960 0.3960 3.3896 3.3896 4.3635 4.3635 6.2897 6.2897 11.0392 11.0392 12.4903 12.4903 13.6175 13.6175 14.6154 14.6154 k = 0.5000-0.0999 0.5417 ( 2126 PWs) bands (ev): -10.0535 -10.0535 -10.0376 -10.0376 -7.5700 -7.5700 -7.4860 -7.4860 -7.4528 -7.4528 -4.0376 -4.0376 0.3645 0.3645 3.4256 3.4256 4.3175 4.3175 6.4292 6.4292 10.8638 10.8638 12.5433 12.5433 13.5711 13.5711 14.6978 14.6978 k = 0.5000-0.0888 0.5496 ( 2126 PWs) bands (ev): -10.0532 -10.0532 -10.0376 -10.0376 -7.5686 -7.5686 -7.4855 -7.4855 -7.4539 -7.4539 -4.0368 -4.0368 0.3355 0.3355 3.4631 3.4631 4.2705 4.2705 6.5688 6.5688 10.6900 10.6900 12.5979 12.5979 13.5231 13.5231 14.7890 14.7890 k = 0.5000-0.0777 0.5574 ( 2130 PWs) bands (ev): -10.0529 -10.0529 -10.0377 -10.0377 -7.5673 -7.5673 -7.4849 -7.4849 -7.4549 -7.4549 -4.0361 -4.0361 0.3093 0.3093 3.5018 3.5018 4.2228 4.2228 6.7063 6.7063 10.5208 10.5208 12.6536 12.6536 13.4734 13.4734 14.8880 14.8880 k = 0.5000-0.0666 0.5653 ( 2138 PWs) bands (ev): -10.0527 -10.0527 -10.0377 -10.0377 -7.5662 -7.5662 -7.4844 -7.4844 -7.4559 -7.4559 -4.0355 -4.0355 0.2861 0.2861 3.5414 3.5414 4.1750 4.1750 6.8392 6.8392 10.3593 10.3593 12.7099 12.7099 13.4224 13.4224 14.9937 14.9937 k = 0.5000-0.0555 0.5731 ( 2134 PWs) bands (ev): -10.0525 -10.0525 -10.0378 -10.0378 -7.5652 -7.5652 -7.4839 -7.4839 -7.4568 -7.4568 -4.0349 -4.0349 0.2662 0.2662 3.5815 3.5815 4.1278 4.1278 6.9643 6.9643 10.2094 10.2094 12.7664 12.7664 13.3704 13.3704 15.1046 15.1046 k = 0.5000-0.0444 0.5810 ( 2138 PWs) bands (ev): -10.0523 -10.0523 -10.0378 -10.0378 -7.5643 -7.5643 -7.4835 -7.4835 -7.4576 -7.4576 -4.0344 -4.0344 0.2496 0.2496 3.6213 3.6213 4.0819 4.0819 7.0777 7.0777 10.0753 10.0753 12.8225 12.8225 13.3180 13.3180 15.2183 15.2183 k = 0.5000-0.0333 0.5888 ( 2138 PWs) bands (ev): -10.0522 -10.0522 -10.0378 -10.0378 -7.5636 -7.5636 -7.4831 -7.4831 -7.4582 -7.4582 -4.0341 -4.0341 0.2366 0.2366 3.6596 3.6596 4.0389 4.0389 7.1745 7.1745 9.9620 9.9620 12.8772 12.8772 13.2661 13.2661 15.3312 15.3312 k = 0.5000-0.0222 0.5967 ( 2142 PWs) bands (ev): -10.0521 -10.0521 -10.0378 -10.0378 -7.5632 -7.5632 -7.4828 -7.4828 -7.4587 -7.4587 -4.0338 -4.0338 0.2273 0.2273 3.6938 3.6938 4.0011 4.0011 7.2495 7.2495 9.8753 9.8753 12.9285 12.9285 13.2168 13.2168 15.4356 15.4356 k = 0.5000-0.0111 0.6045 ( 2142 PWs) bands (ev): -10.0520 -10.0520 -10.0379 -10.0379 -7.5629 -7.5629 -7.4826 -7.4826 -7.4590 -7.4590 -4.0336 -4.0336 0.2216 0.2216 3.7194 3.7194 3.9734 3.9734 7.2971 7.2971 9.8204 9.8204 12.9709 12.9709 13.1757 13.1757 15.5166 15.5166 k = 0.5000-0.0000 0.6124 ( 2148 PWs) bands (ev): -10.0520 -10.0520 -10.0379 -10.0379 -7.5628 -7.5628 -7.4825 -7.4825 -7.4592 -7.4592 -4.0336 -4.0336 0.2197 0.2197 3.7294 3.7294 3.9627 3.9627 7.3136 7.3136 9.8016 9.8016 12.9895 12.9895 13.1574 13.1574 15.5489 15.5489 k = 0.5000-0.0000 0.6124 ( 2148 PWs) bands (ev): -10.0520 -10.0520 -10.0379 -10.0379 -7.5628 -7.5628 -7.4825 -7.4825 -7.4592 -7.4592 -4.0336 -4.0336 0.2197 0.2197 3.7294 3.7294 3.9627 3.9627 7.3136 7.3136 9.8016 9.8016 12.9895 12.9895 13.1574 13.1574 15.5489 15.5489 k = 0.4934 0.0114 0.6124 ( 2141 PWs) bands (ev): -10.0520 -10.0520 -10.0379 -10.0379 -7.5627 -7.5627 -7.4826 -7.4826 -7.4591 -7.4591 -4.0340 -4.0340 0.2196 0.2196 3.7261 3.7261 3.9701 3.9701 7.3056 7.3056 9.8096 9.8096 12.9782 12.9782 13.1664 13.1664 15.5325 15.5325 k = 0.4868 0.0228 0.6124 ( 2137 PWs) bands (ev): -10.0520 -10.0520 -10.0379 -10.0379 -7.5627 -7.5627 -7.4827 -7.4827 -7.4590 -7.4590 -4.0350 -4.0350 0.2192 0.2192 3.7162 3.7162 3.9922 3.9922 7.2819 7.2819 9.8337 9.8337 12.9489 12.9489 13.1892 13.1892 15.4859 15.4859 k = 0.4803 0.0342 0.6124 ( 2136 PWs) bands (ev): -10.0520 -10.0520 -10.0378 -10.0378 -7.5627 -7.5627 -7.4829 -7.4829 -7.4588 -7.4588 -4.0367 -4.0367 0.2184 0.2184 3.7010 3.7010 4.0276 4.0276 7.2427 7.2427 9.8733 9.8733 12.9093 12.9093 13.2186 13.2186 15.4161 15.4161 k = 0.4737 0.0456 0.6124 ( 2136 PWs) bands (ev): -10.0520 -10.0520 -10.0378 -10.0378 -7.5627 -7.5627 -7.4831 -7.4831 -7.4585 -7.4585 -4.0389 -4.0389 0.2173 0.2173 3.6826 3.6826 4.0740 4.0740 7.1892 7.1892 9.9273 9.9273 12.8642 12.8642 13.2505 13.2505 15.3302 15.3302 k = 0.4671 0.0570 0.6124 ( 2138 PWs) bands (ev): -10.0520 -10.0520 -10.0378 -10.0378 -7.5626 -7.5626 -7.4834 -7.4834 -7.4582 -7.4582 -4.0415 -4.0415 0.2159 0.2159 3.6627 3.6627 4.1296 4.1296 7.1227 7.1227 9.9940 9.9940 12.8162 12.8162 13.2827 13.2827 15.2334 15.2334 k = 0.4605 0.0684 0.6124 ( 2130 PWs) bands (ev): -10.0520 -10.0520 -10.0378 -10.0378 -7.5626 -7.5626 -7.4837 -7.4837 -7.4578 -7.4578 -4.0444 -4.0444 0.2143 0.2143 3.6425 3.6425 4.1930 4.1930 7.0450 7.0450 10.0716 10.0716 12.7666 12.7666 13.3142 13.3142 15.1293 15.1293 k = 0.4539 0.0798 0.6124 ( 2133 PWs) bands (ev): -10.0521 -10.0521 -10.0378 -10.0378 -7.5625 -7.5625 -7.4841 -7.4841 -7.4574 -7.4574 -4.0474 -4.0474 0.2123 0.2123 3.6226 3.6226 4.2633 4.2633 6.9578 6.9578 10.1582 10.1582 12.7162 12.7162 13.3445 13.3445 15.0205 15.0205 k = 0.4474 0.0912 0.6124 ( 2126 PWs) bands (ev): -10.0521 -10.0521 -10.0378 -10.0378 -7.5625 -7.5625 -7.4845 -7.4845 -7.4569 -7.4569 -4.0506 -4.0506 0.2102 0.2102 3.6035 3.6035 4.3396 4.3396 6.8626 6.8626 10.2519 10.2519 12.6657 12.6657 13.3731 13.3731 14.9093 14.9093 k = 0.4408 0.1026 0.6124 ( 2126 PWs) bands (ev): -10.0521 -10.0521 -10.0377 -10.0377 -7.5625 -7.5625 -7.4849 -7.4849 -7.4565 -7.4565 -4.0537 -4.0537 0.2080 0.2080 3.5856 3.5856 4.4213 4.4213 6.7610 6.7610 10.3508 10.3508 12.6154 12.6154 13.3998 13.3998 14.7976 14.7976 k = 0.4342 0.1140 0.6124 ( 2124 PWs) bands (ev): -10.0521 -10.0521 -10.0377 -10.0377 -7.5624 -7.5624 -7.4853 -7.4853 -7.4560 -7.4560 -4.0568 -4.0568 0.2057 0.2057 3.5690 3.5690 4.5078 4.5078 6.6545 6.6545 10.4529 10.4529 12.5656 12.5656 13.4244 13.4244 14.6874 14.6874 k = 0.4276 0.1253 0.6124 ( 2124 PWs) bands (ev): -10.0522 -10.0522 -10.0377 -10.0377 -7.5624 -7.5624 -7.4857 -7.4857 -7.4556 -7.4556 -4.0598 -4.0598 0.2034 0.2034 3.5539 3.5539 4.5985 4.5985 6.5443 6.5443 10.5563 10.5563 12.5164 12.5164 13.4469 13.4469 14.5806 14.5806 k = 0.4211 0.1367 0.6124 ( 2120 PWs) bands (ev): -10.0522 -10.0522 -10.0377 -10.0377 -7.5623 -7.5623 -7.4860 -7.4860 -7.4552 -7.4552 -4.0626 -4.0626 0.2013 0.2013 3.5404 3.5404 4.6926 4.6926 6.4318 6.4318 10.6588 10.6588 12.4681 12.4681 13.4670 13.4670 14.4793 14.4793 k = 0.4145 0.1481 0.6124 ( 2120 PWs) bands (ev): -10.0522 -10.0522 -10.0376 -10.0376 -7.5623 -7.5623 -7.4863 -7.4863 -7.4548 -7.4548 -4.0651 -4.0651 0.1992 0.1992 3.5285 3.5285 4.7893 4.7893 6.3183 6.3183 10.7583 10.7583 12.4212 12.4212 13.4847 13.4847 14.3854 14.3854 k = 0.4079 0.1595 0.6124 ( 2121 PWs) bands (ev): -10.0522 -10.0522 -10.0376 -10.0376 -7.5623 -7.5623 -7.4866 -7.4866 -7.4544 -7.4544 -4.0673 -4.0673 0.1974 0.1974 3.5184 3.5184 4.8873 4.8873 6.2055 6.2055 10.8521 10.8521 12.3763 12.3763 13.4999 13.4999 14.3012 14.3012 k = 0.4013 0.1709 0.6124 ( 2117 PWs) bands (ev): -10.0522 -10.0522 -10.0376 -10.0376 -7.5622 -7.5622 -7.4869 -7.4869 -7.4542 -7.4542 -4.0692 -4.0692 0.1958 0.1958 3.5101 3.5101 4.9848 4.9848 6.0956 6.0956 10.9370 10.9370 12.3346 12.3346 13.5126 13.5126 14.2287 14.2287 k = 0.3947 0.1823 0.6124 ( 2117 PWs) bands (ev): -10.0523 -10.0523 -10.0376 -10.0376 -7.5622 -7.5622 -7.4871 -7.4871 -7.4539 -7.4539 -4.0707 -4.0707 0.1945 0.1945 3.5036 3.5036 5.0787 5.0787 5.9918 5.9918 11.0096 11.0096 12.2978 12.2978 13.5226 13.5226 14.1698 14.1698 k = 0.3882 0.1937 0.6124 ( 2115 PWs) bands (ev): -10.0523 -10.0523 -10.0376 -10.0376 -7.5622 -7.5622 -7.4872 -7.4872 -7.4538 -7.4538 -4.0718 -4.0718 0.1936 0.1936 3.4990 3.4990 5.1629 5.1629 5.9004 5.9004 11.0658 11.0658 12.2685 12.2685 13.5299 13.5299 14.1263 14.1263 k = 0.3816 0.2051 0.6124 ( 2125 PWs) bands (ev): -10.0523 -10.0523 -10.0376 -10.0376 -7.5622 -7.5622 -7.4873 -7.4873 -7.4537 -7.4537 -4.0724 -4.0724 0.1930 0.1930 3.4962 3.4962 5.2260 5.2260 5.8328 5.8328 11.1016 11.1016 12.2493 12.2493 13.5343 13.5343 14.0996 14.0996 k = 0.3750 0.2165 0.6124 ( 2129 PWs) bands (ev): -10.0523 -10.0523 -10.0376 -10.0376 -7.5622 -7.5622 -7.4873 -7.4873 -7.4536 -7.4536 -4.0727 -4.0727 0.1928 0.1928 3.4952 3.4952 5.2506 5.2506 5.8068 5.8068 11.1140 11.1140 12.2426 12.2426 13.5358 13.5358 14.0906 14.0906 k = 0.3750 0.2165 0.6124 ( 2129 PWs) bands (ev): -10.0523 -10.0523 -10.0376 -10.0376 -7.5622 -7.5622 -7.4873 -7.4873 -7.4536 -7.4536 -4.0727 -4.0727 0.1928 0.1928 3.4952 3.4952 5.2506 5.2506 5.8068 5.8068 11.1140 11.1140 12.2426 12.2426 13.5358 13.5358 14.0906 14.0906 k = 0.3682 0.2126 0.6012 ( 2119 PWs) bands (ev): -10.0519 -10.0519 -10.0376 -10.0376 -7.5597 -7.5597 -7.4872 -7.4872 -7.4546 -7.4546 -4.0804 -4.0804 0.1487 0.1487 3.5390 3.5390 5.3102 5.3102 5.8786 5.8786 11.0015 11.0015 12.1400 12.1400 13.4919 13.4919 14.2052 14.2052 k = 0.3614 0.2086 0.5901 ( 2119 PWs) bands (ev): -10.0514 -10.0514 -10.0376 -10.0376 -7.5571 -7.5571 -7.4870 -7.4870 -7.4556 -7.4556 -4.0895 -4.0895 0.1071 0.1071 3.5846 3.5846 5.3716 5.3716 5.9526 5.9526 10.8874 10.8874 12.0315 12.0315 13.4425 13.4425 14.3392 14.3392 k = 0.3545 0.2047 0.5790 ( 2115 PWs) bands (ev): -10.0510 -10.0510 -10.0377 -10.0377 -7.5545 -7.5545 -7.4869 -7.4869 -7.4566 -7.4566 -4.1001 -4.1001 0.0682 0.0682 3.6322 3.6322 5.4345 5.4345 6.0287 6.0287 10.7723 10.7723 11.9193 11.9193 13.3898 13.3898 14.4884 14.4884 k = 0.3477 0.2008 0.5678 ( 2121 PWs) bands (ev): -10.0506 -10.0506 -10.0377 -10.0377 -7.5518 -7.5518 -7.4868 -7.4868 -7.4576 -7.4576 -4.1123 -4.1123 0.0325 0.0325 3.6817 3.6817 5.4990 5.4990 6.1068 6.1068 10.6565 10.6565 11.8051 11.8051 13.3351 13.3351 14.6500 14.6500 k = 0.3409 0.1968 0.5567 ( 2121 PWs) bands (ev): -10.0502 -10.0502 -10.0377 -10.0377 -7.5492 -7.5492 -7.4867 -7.4867 -7.4585 -7.4585 -4.1263 -4.1263 0.0002 0.0002 3.7329 3.7329 5.5648 5.5648 6.1868 6.1868 10.5405 10.5405 11.6901 11.6901 13.2792 13.2792 14.8220 14.8220 k = 0.3341 0.1929 0.5456 ( 2121 PWs) bands (ev): -10.0498 -10.0498 -10.0377 -10.0377 -7.5465 -7.5465 -7.4867 -7.4867 -7.4594 -7.4594 -4.1420 -4.1420 -0.0283 -0.0283 3.7858 3.7858 5.6318 5.6318 6.2684 6.2684 10.4247 10.4247 11.5756 11.5756 13.2228 13.2228 15.0030 15.0030 k = 0.3273 0.1890 0.5344 ( 2121 PWs) bands (ev): -10.0495 -10.0495 -10.0378 -10.0378 -7.5439 -7.5439 -7.4866 -7.4866 -7.4603 -7.4603 -4.1596 -4.1596 -0.0529 -0.0529 3.8403 3.8403 5.6999 5.6999 6.3517 6.3517 10.3094 10.3094 11.4622 11.4622 13.1663 13.1663 15.1917 15.1917 k = 0.3205 0.1850 0.5233 ( 2121 PWs) bands (ev): -10.0491 -10.0491 -10.0378 -10.0378 -7.5412 -7.5412 -7.4866 -7.4866 -7.4612 -7.4612 -4.1791 -4.1791 -0.0733 -0.0733 3.8964 3.8964 5.7689 5.7689 6.4364 6.4364 10.1950 10.1950 11.3507 11.3507 13.1101 13.1101 15.3869 15.3869 k = 0.3136 0.1811 0.5122 ( 2113 PWs) bands (ev): -10.0488 -10.0488 -10.0378 -10.0378 -7.5386 -7.5386 -7.4866 -7.4866 -7.4620 -7.4620 -4.2004 -4.2004 -0.0893 -0.0893 3.9539 3.9539 5.8384 5.8384 6.5224 6.5224 10.0817 10.0817 11.2418 11.2418 13.0544 13.0544 15.5872 15.5872 k = 0.3068 0.1771 0.5010 ( 2111 PWs) bands (ev): -10.0485 -10.0485 -10.0378 -10.0378 -7.5361 -7.5361 -7.4866 -7.4866 -7.4627 -7.4627 -4.2237 -4.2237 -0.1007 -0.1007 4.0129 4.0129 5.9083 5.9083 6.6097 6.6097 9.9698 9.9698 11.1362 11.1362 12.9997 12.9997 15.7911 15.7911 k = 0.3000 0.1732 0.4899 ( 2117 PWs) bands (ev): -10.0482 -10.0482 -10.0378 -10.0378 -7.5336 -7.5336 -7.4867 -7.4867 -7.4635 -7.4635 -4.2489 -4.2489 -0.1076 -0.1076 4.0731 4.0731 5.9782 5.9782 6.6979 6.6979 9.8596 9.8596 11.0343 11.0343 12.9461 12.9461 15.9952 15.9952 k = 0.2932 0.1693 0.4788 ( 2119 PWs) bands (ev): -10.0479 -10.0479 -10.0378 -10.0378 -7.5311 -7.5311 -7.4867 -7.4867 -7.4642 -7.4642 -4.2760 -4.2760 -0.1099 -0.1099 4.1346 4.1346 6.0478 6.0478 6.7870 6.7870 9.7514 9.7514 10.9369 10.9369 12.8938 12.8938 16.1928 16.1928 k = 0.2864 0.1653 0.4676 ( 2115 PWs) bands (ev): -10.0476 -10.0476 -10.0378 -10.0378 -7.5287 -7.5287 -7.4868 -7.4868 -7.4648 -7.4648 -4.3048 -4.3048 -0.1074 -0.1074 4.1971 4.1971 6.1166 6.1166 6.8767 6.8767 9.6455 9.6455 10.8444 10.8444 12.8431 12.8431 16.3637 16.3637 k = 0.2795 0.1614 0.4565 ( 2115 PWs) bands (ev): -10.0474 -10.0474 -10.0378 -10.0378 -7.5264 -7.5264 -7.4869 -7.4869 -7.4655 -7.4655 -4.3354 -4.3354 -0.1002 -0.1002 4.2606 4.2606 6.1843 6.1843 6.9667 6.9667 9.5423 9.5423 10.7577 10.7577 12.7943 12.7943 16.4564 16.4564 k = 0.2727 0.1575 0.4454 ( 2113 PWs) bands (ev): -10.0472 -10.0472 -10.0379 -10.0379 -7.5242 -7.5242 -7.4869 -7.4869 -7.4661 -7.4661 -4.3676 -4.3676 -0.0884 -0.0884 4.3250 4.3250 6.2504 6.2504 7.0568 7.0568 9.4421 9.4421 10.6771 10.6771 12.7474 12.7474 16.4402 16.4402 k = 0.2659 0.1535 0.4342 ( 2111 PWs) bands (ev): -10.0470 -10.0470 -10.0379 -10.0379 -7.5220 -7.5220 -7.4870 -7.4870 -7.4667 -7.4667 -4.4013 -4.4013 -0.0719 -0.0719 4.3901 4.3901 6.3142 6.3142 7.1464 7.1464 9.3454 9.3454 10.6036 10.6036 12.7028 12.7028 16.3679 16.3679 k = 0.2591 0.1496 0.4231 ( 2111 PWs) bands (ev): -10.0468 -10.0468 -10.0379 -10.0379 -7.5200 -7.5200 -7.4871 -7.4871 -7.4672 -7.4672 -4.4363 -4.4363 -0.0510 -0.0510 4.4558 4.4558 6.3753 6.3753 7.2350 7.2350 9.2528 9.2528 10.5377 10.5377 12.6606 12.6606 16.2772 16.2772 k = 0.2523 0.1456 0.4120 ( 2111 PWs) bands (ev): -10.0467 -10.0467 -10.0380 -10.0380 -7.5180 -7.5180 -7.4871 -7.4871 -7.4677 -7.4677 -4.4726 -4.4726 -0.0256 -0.0256 4.5221 4.5221 6.4330 6.4330 7.3218 7.3218 9.1652 9.1652 10.4802 10.4802 12.6210 12.6210 16.1805 16.1805 k = 0.2455 0.1417 0.4008 ( 2107 PWs) bands (ev): -10.0465 -10.0465 -10.0380 -10.0380 -7.5161 -7.5161 -7.4872 -7.4872 -7.4683 -7.4683 -4.5099 -4.5099 0.0041 0.0041 4.5886 4.5886 6.4867 6.4867 7.4057 7.4057 9.0835 9.0835 10.4318 10.4318 12.5842 12.5842 16.0822 16.0822 k = 0.2386 0.1378 0.3897 ( 2107 PWs) bands (ev): -10.0464 -10.0464 -10.0381 -10.0381 -7.5143 -7.5143 -7.4872 -7.4872 -7.4688 -7.4688 -4.5481 -4.5481 0.0378 0.0378 4.6554 4.6554 6.5358 6.5358 7.4853 7.4853 9.0091 9.0091 10.3932 10.3932 12.5504 12.5504 15.9842 15.9842 k = 0.2318 0.1338 0.3786 ( 2109 PWs) bands (ev): -10.0463 -10.0463 -10.0382 -10.0382 -7.5126 -7.5126 -7.4872 -7.4872 -7.4693 -7.4693 -4.5871 -4.5871 0.0756 0.0756 4.7223 4.7223 6.5796 6.5796 7.5588 7.5588 8.9441 8.9441 10.3650 10.3650 12.5198 12.5198 15.8874 15.8874 k = 0.2250 0.1299 0.3674 ( 2113 PWs) bands (ev): -10.0461 -10.0461 -10.0383 -10.0383 -7.5110 -7.5110 -7.4872 -7.4872 -7.4698 -7.4698 -4.6267 -4.6267 0.1171 0.1171 4.7890 4.7890 6.6178 6.6178 7.6234 7.6234 8.8909 8.8909 10.3478 10.3478 12.4925 12.4925 15.7924 15.7924 k = 0.2182 0.1260 0.3563 ( 2109 PWs) bands (ev): -10.0460 -10.0460 -10.0384 -10.0384 -7.5095 -7.5095 -7.4872 -7.4872 -7.4704 -7.4704 -4.6667 -4.6667 0.1623 0.1623 4.8555 4.8555 6.6498 6.6498 7.6761 7.6761 8.8526 8.8526 10.3422 10.3422 12.4687 12.4687 15.6995 15.6995 k = 0.2114 0.1220 0.3452 ( 2107 PWs) bands (ev): -10.0459 -10.0459 -10.0385 -10.0385 -7.5081 -7.5081 -7.4872 -7.4872 -7.4709 -7.4709 -4.7070 -4.7070 0.2109 0.2109 4.9215 4.9215 6.6755 6.6755 7.7135 7.7135 8.8325 8.8325 10.3483 10.3483 12.4487 12.4487 15.6091 15.6091 k = 0.2045 0.1181 0.3340 ( 2107 PWs) bands (ev): -10.0458 -10.0458 -10.0386 -10.0386 -7.5067 -7.5067 -7.4871 -7.4871 -7.4715 -7.4715 -4.7473 -4.7473 0.2626 0.2626 4.9869 4.9869 6.6946 6.6946 7.7331 7.7331 8.8333 8.8333 10.3664 10.3664 12.4325 12.4325 15.5213 15.5213 k = 0.1977 0.1142 0.3229 ( 2101 PWs) bands (ev): -10.0458 -10.0458 -10.0388 -10.0388 -7.5054 -7.5054 -7.4871 -7.4871 -7.4720 -7.4720 -4.7876 -4.7876 0.3174 0.3174 5.0514 5.0514 6.7072 6.7072 7.7336 7.7336 8.8558 8.8558 10.3964 10.3964 12.4203 12.4203 15.4363 15.4363 k = 0.1909 0.1102 0.3118 ( 2101 PWs) bands (ev): -10.0457 -10.0457 -10.0389 -10.0389 -7.5042 -7.5042 -7.4870 -7.4870 -7.4726 -7.4726 -4.8277 -4.8277 0.3749 0.3749 5.1150 5.1150 6.7135 6.7135 7.7163 7.7163 8.8989 8.8989 10.4382 10.4382 12.4124 12.4124 15.3544 15.3544 k = 0.1841 0.1063 0.3006 ( 2101 PWs) bands (ev): -10.0456 -10.0456 -10.0391 -10.0391 -7.5031 -7.5031 -7.4869 -7.4869 -7.4732 -7.4732 -4.8675 -4.8675 0.4350 0.4350 5.1773 5.1773 6.7139 6.7139 7.6838 7.6838 8.9599 8.9599 10.4915 10.4915 12.4087 12.4087 15.2755 15.2755 k = 0.1773 0.1023 0.2895 ( 2105 PWs) bands (ev): -10.0455 -10.0455 -10.0393 -10.0393 -7.5020 -7.5020 -7.4869 -7.4869 -7.4738 -7.4738 -4.9068 -4.9068 0.4974 0.4974 5.2382 5.2382 6.7088 6.7088 7.6394 7.6394 9.0354 9.0354 10.5556 10.5556 12.4095 12.4095 15.2000 15.2000 k = 0.1705 0.0984 0.2784 ( 2109 PWs) bands (ev): -10.0455 -10.0455 -10.0395 -10.0395 -7.5010 -7.5010 -7.4868 -7.4868 -7.4744 -7.4744 -4.9455 -4.9455 0.5618 0.5618 5.2975 5.2975 6.6988 6.6988 7.5862 7.5862 9.1221 9.1221 10.6302 10.6302 12.4150 12.4150 15.1279 15.1279 k = 0.1636 0.0945 0.2672 ( 2109 PWs) bands (ev): -10.0454 -10.0454 -10.0398 -10.0398 -7.5000 -7.5000 -7.4868 -7.4868 -7.4751 -7.4751 -4.9834 -4.9834 0.6281 0.6281 5.3549 5.3549 6.6847 6.6847 7.5268 7.5268 9.2173 9.2173 10.7144 10.7144 12.4251 12.4251 15.0593 15.0593 k = 0.1568 0.0905 0.2561 ( 2103 PWs) bands (ev): -10.0453 -10.0453 -10.0400 -10.0400 -7.4990 -7.4990 -7.4867 -7.4867 -7.4758 -7.4758 -5.0206 -5.0206 0.6960 0.6960 5.4102 5.4102 6.6670 6.6670 7.4631 7.4631 9.3190 9.3190 10.8077 10.8077 12.4401 12.4401 14.9945 14.9945 k = 0.1500 0.0866 0.2449 ( 2103 PWs) bands (ev): -10.0453 -10.0453 -10.0403 -10.0403 -7.4981 -7.4981 -7.4867 -7.4867 -7.4765 -7.4765 -5.0568 -5.0568 0.7651 0.7651 5.4631 5.4631 6.6465 6.6465 7.3967 7.3967 9.4255 9.4255 10.9093 10.9093 12.4600 12.4600 14.9335 14.9335 k = 0.1432 0.0827 0.2338 ( 2095 PWs) bands (ev): -10.0452 -10.0452 -10.0405 -10.0405 -7.4973 -7.4973 -7.4867 -7.4867 -7.4772 -7.4772 -5.0919 -5.0919 0.8352 0.8352 5.5133 5.5133 6.6239 6.6239 7.3286 7.3286 9.5354 9.5354 11.0185 11.0185 12.4849 12.4849 14.8765 14.8765 k = 0.1364 0.0787 0.2227 ( 2095 PWs) bands (ev): -10.0451 -10.0451 -10.0408 -10.0408 -7.4964 -7.4964 -7.4867 -7.4867 -7.4779 -7.4779 -5.1259 -5.1259 0.9061 0.9061 5.5606 5.5606 6.5999 6.5999 7.2599 7.2599 9.6477 9.6477 11.1347 11.1347 12.5147 12.5147 14.8237 14.8237 k = 0.1295 0.0748 0.2115 ( 2111 PWs) bands (ev): -10.0451 -10.0451 -10.0410 -10.0410 -7.4956 -7.4956 -7.4867 -7.4867 -7.4786 -7.4786 -5.1587 -5.1587 0.9774 0.9774 5.6047 5.6047 6.5753 6.5753 7.1911 7.1911 9.7614 9.7614 11.2571 11.2571 12.5496 12.5496 14.7752 14.7752 k = 0.1227 0.0709 0.2004 ( 2111 PWs) bands (ev): -10.0450 -10.0450 -10.0413 -10.0413 -7.4949 -7.4949 -7.4867 -7.4867 -7.4793 -7.4793 -5.1902 -5.1902 1.0487 1.0487 5.6452 5.6452 6.5505 6.5505 7.1229 7.1229 9.8758 9.8758 11.3851 11.3851 12.5895 12.5895 14.7312 14.7312 k = 0.1159 0.0669 0.1893 ( 2099 PWs) bands (ev): -10.0450 -10.0450 -10.0416 -10.0416 -7.4941 -7.4941 -7.4868 -7.4868 -7.4800 -7.4800 -5.2203 -5.2203 1.1199 1.1199 5.6819 5.6819 6.5264 6.5264 7.0558 7.0558 9.9899 9.9899 11.5182 11.5182 12.6344 12.6344 14.6918 14.6918 k = 0.1091 0.0630 0.1781 ( 2099 PWs) bands (ev): -10.0449 -10.0449 -10.0419 -10.0419 -7.4934 -7.4934 -7.4868 -7.4868 -7.4808 -7.4808 -5.2491 -5.2491 1.1904 1.1904 5.7142 5.7142 6.5035 6.5035 6.9903 6.9903 10.1032 10.1032 11.6556 11.6556 12.6840 12.6840 14.6573 14.6573 k = 0.1023 0.0590 0.1670 ( 2099 PWs) bands (ev): -10.0449 -10.0449 -10.0421 -10.0421 -7.4927 -7.4927 -7.4869 -7.4869 -7.4815 -7.4815 -5.2763 -5.2763 1.2600 1.2600 5.7420 5.7420 6.4824 6.4824 6.9268 6.9268 10.2148 10.2148 11.7967 11.7967 12.7383 12.7383 14.6277 14.6277 k = 0.0955 0.0551 0.1559 ( 2099 PWs) bands (ev): -10.0448 -10.0448 -10.0424 -10.0424 -7.4921 -7.4921 -7.4870 -7.4870 -7.4822 -7.4822 -5.3020 -5.3020 1.3282 1.3282 5.7649 5.7649 6.4636 6.4636 6.8657 6.8657 10.3240 10.3240 11.9410 11.9410 12.7969 12.7969 14.6032 14.6032 k = 0.0886 0.0512 0.1447 ( 2099 PWs) bands (ev): -10.0448 -10.0448 -10.0426 -10.0426 -7.4915 -7.4915 -7.4871 -7.4871 -7.4829 -7.4829 -5.3261 -5.3261 1.3947 1.3947 5.7827 5.7827 6.4475 6.4475 6.8074 6.8074 10.4300 10.4300 12.0876 12.0876 12.8596 12.8596 14.5839 14.5839 k = 0.0818 0.0472 0.1336 ( 2091 PWs) bands (ev): -10.0448 -10.0448 -10.0429 -10.0429 -7.4909 -7.4909 -7.4872 -7.4872 -7.4835 -7.4835 -5.3485 -5.3485 1.4589 1.4589 5.7953 5.7953 6.4344 6.4344 6.7524 6.7524 10.5320 10.5320 12.2360 12.2360 12.9257 12.9257 14.5698 14.5698 k = 0.0750 0.0433 0.1225 ( 2099 PWs) bands (ev): -10.0447 -10.0447 -10.0431 -10.0431 -7.4904 -7.4904 -7.4873 -7.4873 -7.4841 -7.4841 -5.3693 -5.3693 1.5205 1.5205 5.8030 5.8030 6.4245 6.4245 6.7008 6.7008 10.6294 10.6294 12.3853 12.3853 12.9949 12.9949 14.5610 14.5610 k = 0.0682 0.0394 0.1113 ( 2101 PWs) bands (ev): -10.0447 -10.0447 -10.0433 -10.0433 -7.4898 -7.4898 -7.4874 -7.4874 -7.4847 -7.4847 -5.3884 -5.3884 1.5790 1.5790 5.8060 5.8060 6.4175 6.4175 6.6531 6.6531 10.7213 10.7213 12.5346 12.5346 13.0662 13.0662 14.5573 14.5573 k = 0.0614 0.0354 0.1002 ( 2099 PWs) bands (ev): -10.0447 -10.0447 -10.0436 -10.0436 -7.4894 -7.4894 -7.4875 -7.4875 -7.4853 -7.4853 -5.4058 -5.4058 1.6339 1.6339 5.8049 5.8049 6.4133 6.4133 6.6094 6.6094 10.8069 10.8069 12.6826 12.6826 13.1387 13.1387 14.5584 14.5584 k = 0.0545 0.0315 0.0891 ( 2099 PWs) bands (ev): -10.0446 -10.0446 -10.0437 -10.0437 -7.4890 -7.4890 -7.4877 -7.4877 -7.4858 -7.4858 -5.4214 -5.4214 1.6847 1.6847 5.8005 5.8005 6.4114 6.4114 6.5701 6.5701 10.8857 10.8857 12.8281 12.8281 13.2112 13.2112 14.5640 14.5640 k = 0.0477 0.0276 0.0779 ( 2097 PWs) bands (ev): -10.0446 -10.0446 -10.0439 -10.0439 -7.4886 -7.4886 -7.4878 -7.4878 -7.4862 -7.4862 -5.4352 -5.4352 1.7310 1.7310 5.7938 5.7938 6.4112 6.4112 6.5352 6.5352 10.9568 10.9568 12.9694 12.9694 13.2823 13.2823 14.5733 14.5733 k = 0.0409 0.0236 0.0668 ( 2097 PWs) bands (ev): -10.0446 -10.0446 -10.0441 -10.0441 -7.4883 -7.4883 -7.4880 -7.4880 -7.4865 -7.4865 -5.4472 -5.4472 1.7722 1.7722 5.7856 5.7856 6.4123 6.4123 6.5049 6.5049 11.0197 11.0197 13.1043 13.1043 13.3503 13.3503 14.5854 14.5854 k = 0.0341 0.0197 0.0557 ( 2093 PWs) bands (ev): -10.0446 -10.0446 -10.0442 -10.0442 -7.4882 -7.4882 -7.4879 -7.4879 -7.4868 -7.4868 -5.4574 -5.4574 1.8080 1.8080 5.7768 5.7768 6.4140 6.4140 6.4793 6.4793 11.0739 11.0739 13.2302 13.2302 13.4132 13.4132 14.5990 14.5990 k = 0.0273 0.0157 0.0445 ( 2093 PWs) bands (ev): -10.0445 -10.0445 -10.0443 -10.0443 -7.4883 -7.4883 -7.4877 -7.4877 -7.4870 -7.4870 -5.4657 -5.4657 1.8379 1.8379 5.7684 5.7684 6.4161 6.4161 6.4583 6.4583 11.1188 11.1188 13.3436 13.3436 13.4690 13.4690 14.6123 14.6123 k = 0.0205 0.0118 0.0334 ( 2093 PWs) bands (ev): -10.0445 -10.0445 -10.0444 -10.0444 -7.4884 -7.4884 -7.4876 -7.4876 -7.4871 -7.4871 -5.4723 -5.4723 1.8616 1.8616 5.7610 5.7610 6.4181 6.4181 6.4420 6.4420 11.1542 11.1542 13.4403 13.4403 13.5155 13.5155 14.6236 14.6236 k = 0.0136 0.0079 0.0223 ( 2091 PWs) bands (ev): -10.0445 -10.0445 -10.0445 -10.0445 -7.4885 -7.4885 -7.4874 -7.4874 -7.4872 -7.4872 -5.4769 -5.4769 1.8787 1.8787 5.7553 5.7553 6.4196 6.4196 6.4303 6.4303 11.1796 11.1796 13.5153 13.5153 13.5505 13.5505 14.6318 14.6318 k = 0.0068 0.0039 0.0111 ( 2085 PWs) bands (ev): -10.0445 -10.0445 -10.0445 -10.0445 -7.4886 -7.4886 -7.4873 -7.4873 -7.4873 -7.4873 -5.4797 -5.4797 1.8891 1.8891 5.7517 5.7517 6.4207 6.4207 6.4234 6.4234 11.1950 11.1950 13.5631 13.5631 13.5722 13.5722 14.6363 14.6363 k = 0.0000 0.0000 0.0000 ( 2085 PWs) bands (ev): -10.0445 -10.0445 -10.0445 -10.0445 -7.4886 -7.4886 -7.4873 -7.4873 -7.4873 -7.4873 -5.4806 -5.4806 1.8925 1.8925 5.7504 5.7504 6.4210 6.4210 6.4210 6.4210 11.2001 11.2001 13.5797 13.5797 13.5797 13.5797 14.6377 14.6377 k = 0.0000 0.0000 0.0000 ( 2085 PWs) bands (ev): -10.0445 -10.0445 -10.0445 -10.0445 -7.4886 -7.4886 -7.4873 -7.4873 -7.4873 -7.4873 -5.4806 -5.4806 1.8925 1.8925 5.7504 5.7504 6.4210 6.4210 6.4210 6.4210 11.2001 11.2001 13.5797 13.5797 13.5797 13.5797 14.6377 14.6377 k = 0.0111 0.0064 0.0045 ( 2085 PWs) bands (ev): -10.0445 -10.0445 -10.0445 -10.0445 -7.4886 -7.4886 -7.4873 -7.4873 -7.4873 -7.4873 -5.4797 -5.4797 1.8891 1.8891 5.7517 5.7517 6.4213 6.4213 6.4228 6.4228 11.1950 11.1950 13.5646 13.5646 13.5708 13.5708 14.6372 14.6373 k = 0.0222 0.0128 0.0091 ( 2091 PWs) bands (ev): -10.0445 -10.0445 -10.0445 -10.0445 -7.4885 -7.4885 -7.4874 -7.4874 -7.4872 -7.4872 -5.4769 -5.4769 1.8787 1.8787 5.7554 5.7554 6.4220 6.4220 6.4279 6.4279 11.1798 11.1798 13.5209 13.5209 13.5448 13.5448 14.6352 14.6352 k = 0.0333 0.0192 0.0136 ( 2091 PWs) bands (ev): -10.0445 -10.0445 -10.0444 -10.0444 -7.4884 -7.4884 -7.4875 -7.4875 -7.4871 -7.4871 -5.4723 -5.4723 1.8616 1.8616 5.7614 5.7614 6.4232 6.4232 6.4364 6.4364 11.1547 11.1547 13.4522 13.4522 13.5029 13.5029 14.6312 14.6312 k = 0.0444 0.0257 0.0181 ( 2097 PWs) bands (ev): -10.0446 -10.0446 -10.0443 -10.0443 -7.4883 -7.4883 -7.4877 -7.4877 -7.4870 -7.4870 -5.4658 -5.4658 1.8379 1.8379 5.7696 5.7696 6.4249 6.4249 6.4483 6.4483 11.1201 11.1201 13.3632 13.3632 13.4470 13.4470 14.6244 14.6244 k = 0.0556 0.0321 0.0227 ( 2097 PWs) bands (ev): -10.0446 -10.0446 -10.0442 -10.0442 -7.4883 -7.4883 -7.4877 -7.4877 -7.4869 -7.4869 -5.4575 -5.4575 1.8078 1.8078 5.7798 5.7798 6.4271 6.4271 6.4636 6.4636 11.0767 11.0767 13.2585 13.2585 13.3789 13.3789 14.6144 14.6144 k = 0.0667 0.0385 0.0272 ( 2097 PWs) bands (ev): -10.0446 -10.0446 -10.0440 -10.0440 -7.4885 -7.4885 -7.4875 -7.4875 -7.4867 -7.4867 -5.4474 -5.4474 1.7717 1.7717 5.7918 5.7918 6.4298 6.4298 6.4822 6.4822 11.0249 11.0249 13.1421 13.1421 13.3008 13.3008 14.6014 14.6014 k = 0.0778 0.0449 0.0318 ( 2097 PWs) bands (ev): -10.0447 -10.0447 -10.0439 -10.0439 -7.4889 -7.4889 -7.4872 -7.4872 -7.4864 -7.4864 -5.4355 -5.4355 1.7297 1.7297 5.8053 5.8053 6.4330 6.4330 6.5040 6.5040 10.9657 10.9657 13.0175 13.0175 13.2144 13.2144 14.5861 14.5861 k = 0.0889 0.0513 0.0363 ( 2097 PWs) bands (ev): -10.0447 -10.0447 -10.0437 -10.0437 -7.4893 -7.4893 -7.4869 -7.4869 -7.4862 -7.4862 -5.4218 -5.4218 1.6824 1.6824 5.8201 5.8201 6.4366 6.4366 6.5290 6.5290 10.8996 10.8996 12.8871 12.8871 13.1215 13.1215 14.5696 14.5696 k = 0.1000 0.0577 0.0408 ( 2100 PWs) bands (ev): -10.0447 -10.0447 -10.0435 -10.0435 -7.4898 -7.4898 -7.4864 -7.4864 -7.4859 -7.4859 -5.4063 -5.4063 1.6301 1.6301 5.8361 5.8361 6.4408 6.4408 6.5569 6.5569 10.8275 10.8275 12.7529 12.7529 13.0234 13.0234 14.5532 14.5532 k = 0.1111 0.0642 0.0454 ( 2100 PWs) bands (ev): -10.0448 -10.0448 -10.0432 -10.0432 -7.4903 -7.4903 -7.4860 -7.4860 -7.4855 -7.4855 -5.3892 -5.3892 1.5731 1.5731 5.8529 5.8529 6.4454 6.4454 6.5876 6.5876 10.7501 10.7501 12.6165 12.6165 12.9213 12.9213 14.5381 14.5381 k = 0.1222 0.0706 0.0499 ( 2094 PWs) bands (ev): -10.0449 -10.0449 -10.0430 -10.0430 -7.4909 -7.4909 -7.4854 -7.4854 -7.4852 -7.4852 -5.3703 -5.3703 1.5119 1.5119 5.8705 5.8705 6.4506 6.4506 6.6209 6.6209 10.6683 10.6683 12.4789 12.4789 12.8163 12.8163 14.5251 14.5251 k = 0.1333 0.0770 0.0544 ( 2106 PWs) bands (ev): -10.0449 -10.0449 -10.0427 -10.0427 -7.4915 -7.4915 -7.4849 -7.4849 -7.4848 -7.4848 -5.3498 -5.3498 1.4470 1.4470 5.8886 5.8886 6.4563 6.4563 6.6566 6.6566 10.5826 10.5826 12.3412 12.3412 12.7093 12.7093 14.5153 14.5153 k = 0.1444 0.0834 0.0590 ( 2106 PWs) bands (ev): -10.0450 -10.0450 -10.0424 -10.0424 -7.4922 -7.4922 -7.4844 -7.4844 -7.4843 -7.4843 -5.3278 -5.3278 1.3786 1.3786 5.9073 5.9073 6.4624 6.4624 6.6944 6.6944 10.4938 10.4938 12.2039 12.2039 12.6010 12.6010 14.5093 14.5093 k = 0.1556 0.0898 0.0635 ( 2106 PWs) bands (ev): -10.0451 -10.0451 -10.0421 -10.0421 -7.4929 -7.4929 -7.4839 -7.4839 -7.4837 -7.4837 -5.3041 -5.3041 1.3071 1.3071 5.9264 5.9264 6.4691 6.4691 6.7340 6.7340 10.4025 10.4025 12.0677 12.0677 12.4919 12.4919 14.5078 14.5078 k = 0.1667 0.0962 0.0680 ( 2112 PWs) bands (ev): -10.0451 -10.0451 -10.0418 -10.0418 -7.4936 -7.4936 -7.4835 -7.4835 -7.4831 -7.4831 -5.2790 -5.2790 1.2331 1.2331 5.9459 5.9459 6.4762 6.4762 6.7752 6.7752 10.3092 10.3092 11.9330 11.9330 12.3828 12.3828 14.5112 14.5112 k = 0.1778 0.1026 0.0726 ( 2106 PWs) bands (ev): -10.0452 -10.0452 -10.0414 -10.0414 -7.4944 -7.4944 -7.4830 -7.4830 -7.4824 -7.4824 -5.2524 -5.2524 1.1568 1.1568 5.9657 5.9657 6.4838 6.4838 6.8178 6.8178 10.2146 10.2146 11.8001 11.8001 12.2740 12.2740 14.5199 14.5199 k = 0.1889 0.1091 0.0771 ( 2100 PWs) bands (ev): -10.0453 -10.0453 -10.0411 -10.0411 -7.4951 -7.4951 -7.4825 -7.4825 -7.4817 -7.4817 -5.2245 -5.2245 1.0785 1.0785 5.9858 5.9858 6.4919 6.4919 6.8614 6.8614 10.1190 10.1190 11.6693 11.6693 12.1660 12.1660 14.5342 14.5342 k = 0.2000 0.1155 0.0816 ( 2094 PWs) bands (ev): -10.0454 -10.0454 -10.0407 -10.0407 -7.4960 -7.4960 -7.4820 -7.4820 -7.4810 -7.4810 -5.1952 -5.1952 0.9988 0.9988 6.0063 6.0063 6.5004 6.5004 6.9058 6.9058 10.0229 10.0229 11.5409 11.5409 12.0592 12.0592 14.5543 14.5543 k = 0.2111 0.1219 0.0862 ( 2094 PWs) bands (ev): -10.0454 -10.0454 -10.0404 -10.0404 -7.4968 -7.4968 -7.4815 -7.4815 -7.4803 -7.4803 -5.1648 -5.1648 0.9178 0.9178 6.0271 6.0271 6.5094 6.5094 6.9507 6.9507 9.9267 9.9267 11.4150 11.4150 11.9538 11.9538 14.5804 14.5804 k = 0.2222 0.1283 0.0907 ( 2100 PWs) bands (ev): -10.0455 -10.0455 -10.0400 -10.0400 -7.4976 -7.4976 -7.4810 -7.4810 -7.4795 -7.4795 -5.1332 -5.1332 0.8359 0.8359 6.0483 6.0483 6.5188 6.5188 6.9961 6.9961 9.8307 9.8307 11.2918 11.2918 11.8501 11.8501 14.6128 14.6128 k = 0.2333 0.1347 0.0953 ( 2097 PWs) bands (ev): -10.0456 -10.0456 -10.0396 -10.0396 -7.4985 -7.4985 -7.4804 -7.4804 -7.4788 -7.4788 -5.1007 -5.1007 0.7535 0.7535 6.0697 6.0697 6.5286 6.5286 7.0416 7.0416 9.7354 9.7354 11.1715 11.1715 11.7484 11.7484 14.6513 14.6513 k = 0.2444 0.1411 0.0998 ( 2100 PWs) bands (ev): -10.0457 -10.0457 -10.0392 -10.0392 -7.4994 -7.4994 -7.4799 -7.4799 -7.4781 -7.4781 -5.0672 -5.0672 0.6709 0.6709 6.0916 6.0916 6.5387 6.5387 7.0871 7.0871 9.6409 9.6409 11.0541 11.0541 11.6490 11.6490 14.6961 14.6961 k = 0.2556 0.1475 0.1043 ( 2100 PWs) bands (ev): -10.0458 -10.0458 -10.0389 -10.0389 -7.5002 -7.5002 -7.4794 -7.4794 -7.4773 -7.4773 -5.0329 -5.0329 0.5883 0.5883 6.1137 6.1137 6.5492 6.5492 7.1325 7.1325 9.5476 9.5476 10.9399 10.9399 11.5520 11.5520 14.7472 14.7472 k = 0.2667 0.1540 0.1089 ( 2100 PWs) bands (ev): -10.0459 -10.0459 -10.0385 -10.0385 -7.5011 -7.5011 -7.4788 -7.4788 -7.4766 -7.4766 -4.9979 -4.9979 0.5061 0.5061 6.1361 6.1361 6.5599 6.5599 7.1776 7.1776 9.4556 9.4556 10.8289 10.8289 11.4577 11.4577 14.8046 14.8046 k = 0.2778 0.1604 0.1134 ( 2106 PWs) bands (ev): -10.0460 -10.0460 -10.0381 -10.0381 -7.5020 -7.5020 -7.4783 -7.4783 -7.4758 -7.4758 -4.9624 -4.9624 0.4246 0.4246 6.1588 6.1588 6.5709 6.5709 7.2224 7.2224 9.3653 9.3653 10.7212 10.7212 11.3663 11.3663 14.8682 14.8682 k = 0.2889 0.1668 0.1179 ( 2112 PWs) bands (ev): -10.0461 -10.0461 -10.0378 -10.0378 -7.5028 -7.5028 -7.4778 -7.4778 -7.4751 -7.4751 -4.9265 -4.9265 0.3441 0.3441 6.1817 6.1817 6.5821 6.5821 7.2668 7.2668 9.2767 9.2767 10.6170 10.6170 11.2779 11.2779 14.9378 14.9378 k = 0.3000 0.1732 0.1225 ( 2096 PWs) bands (ev): -10.0462 -10.0462 -10.0374 -10.0374 -7.5036 -7.5036 -7.4772 -7.4772 -7.4744 -7.4744 -4.8904 -4.8904 0.2649 0.2649 6.2048 6.2048 6.5935 6.5935 7.3107 7.3107 9.1901 9.1901 10.5163 10.5163 11.1927 11.1927 15.0134 15.0134 k = 0.3111 0.1796 0.1270 ( 2096 PWs) bands (ev): -10.0462 -10.0462 -10.0370 -10.0370 -7.5045 -7.5045 -7.4767 -7.4767 -7.4737 -7.4737 -4.8543 -4.8543 0.1873 0.1873 6.2280 6.2280 6.6049 6.6049 7.3540 7.3540 9.1057 9.1057 10.4194 10.4194 11.1109 11.1109 15.0949 15.0949 k = 0.3222 0.1860 0.1315 ( 2102 PWs) bands (ev): -10.0463 -10.0463 -10.0367 -10.0367 -7.5053 -7.5053 -7.4762 -7.4762 -7.4730 -7.4730 -4.8183 -4.8183 0.1117 0.1117 6.2513 6.2513 6.6163 6.6163 7.3968 7.3968 9.0235 9.0235 10.3262 10.3262 11.0327 11.0327 15.1819 15.1819 k = 0.3333 0.1925 0.1361 ( 2102 PWs) bands (ev): -10.0464 -10.0464 -10.0364 -10.0364 -7.5060 -7.5060 -7.4757 -7.4757 -7.4724 -7.4724 -4.7827 -4.7827 0.0383 0.0383 6.2745 6.2745 6.6277 6.6277 7.4390 7.4390 8.9438 8.9438 10.2370 10.2370 10.9582 10.9582 15.2744 15.2744 k = 0.3444 0.1989 0.1406 ( 2102 PWs) bands (ev): -10.0465 -10.0465 -10.0361 -10.0361 -7.5068 -7.5068 -7.4753 -7.4753 -7.4718 -7.4718 -4.7476 -4.7476 -0.0326 -0.0326 6.2975 6.2975 6.6389 6.6389 7.4805 7.4805 8.8667 8.8667 10.1519 10.1519 10.8875 10.8875 15.3719 15.3719 k = 0.3556 0.2053 0.1452 ( 2102 PWs) bands (ev): -10.0466 -10.0466 -10.0358 -10.0358 -7.5075 -7.5075 -7.4748 -7.4748 -7.4712 -7.4712 -4.7134 -4.7134 -0.1005 -0.1005 6.3202 6.3202 6.6499 6.6499 7.5214 7.5214 8.7922 8.7922 10.0711 10.0711 10.8209 10.8209 15.4741 15.4741 k = 0.3667 0.2117 0.1497 ( 2102 PWs) bands (ev): -10.0466 -10.0466 -10.0355 -10.0355 -7.5081 -7.5081 -7.4744 -7.4744 -7.4706 -7.4706 -4.6802 -4.6802 -0.1653 -0.1653 6.3425 6.3425 6.6605 6.6605 7.5618 7.5618 8.7205 8.7205 9.9948 9.9948 10.7585 10.7585 15.5808 15.5808 k = 0.3778 0.2181 0.1542 ( 2099 PWs) bands (ev): -10.0467 -10.0467 -10.0352 -10.0352 -7.5088 -7.5088 -7.4740 -7.4740 -7.4701 -7.4701 -4.6483 -4.6483 -0.2265 -0.2265 6.3642 6.3642 6.6708 6.6708 7.6014 7.6014 8.6517 8.6517 9.9231 9.9231 10.7004 10.7004 15.6912 15.6912 k = 0.3889 0.2245 0.1588 ( 2099 PWs) bands (ev): -10.0468 -10.0468 -10.0350 -10.0350 -7.5093 -7.5093 -7.4737 -7.4737 -7.4696 -7.4696 -4.6179 -4.6179 -0.2839 -0.2839 6.3850 6.3850 6.6806 6.6806 7.6405 7.6405 8.5859 8.5859 9.8563 9.8563 10.6468 10.6468 15.8050 15.8050 k = 0.4000 0.2309 0.1633 ( 2087 PWs) bands (ev): -10.0468 -10.0468 -10.0348 -10.0348 -7.5099 -7.5099 -7.4733 -7.4733 -7.4691 -7.4691 -4.5894 -4.5894 -0.3370 -0.3370 6.4049 6.4049 6.6898 6.6898 7.6788 7.6788 8.5231 8.5231 9.7947 9.7947 10.5978 10.5978 15.9211 15.9211 k = 0.4111 0.2374 0.1678 ( 2093 PWs) bands (ev): -10.0469 -10.0469 -10.0346 -10.0346 -7.5104 -7.5104 -7.4730 -7.4730 -7.4687 -7.4687 -4.5629 -4.5629 -0.3856 -0.3856 6.4236 6.4236 6.6983 6.6983 7.7166 7.7166 8.4636 8.4636 9.7384 9.7384 10.5535 10.5535 16.0388 16.0388 k = 0.4222 0.2438 0.1724 ( 2093 PWs) bands (ev): -10.0469 -10.0469 -10.0344 -10.0344 -7.5108 -7.5108 -7.4727 -7.4727 -7.4684 -7.4684 -4.5388 -4.5388 -0.4294 -0.4294 6.4408 6.4408 6.7061 6.7061 7.7535 7.7535 8.4072 8.4072 9.6878 9.6878 10.5142 10.5142 16.1566 16.1566 k = 0.4333 0.2502 0.1769 ( 2099 PWs) bands (ev): -10.0470 -10.0470 -10.0342 -10.0342 -7.5112 -7.5112 -7.4725 -7.4725 -7.4680 -7.4680 -4.5173 -4.5173 -0.4680 -0.4680 6.4563 6.4563 6.7130 6.7130 7.7897 7.7897 8.3543 8.3543 9.6432 9.6432 10.4798 10.4798 16.2728 16.2728 k = 0.4444 0.2566 0.1814 ( 2102 PWs) bands (ev): -10.0470 -10.0470 -10.0341 -10.0341 -7.5115 -7.5115 -7.4723 -7.4723 -7.4678 -7.4678 -4.4987 -4.4987 -0.5012 -0.5012 6.4699 6.4699 6.7190 6.7190 7.8248 7.8248 8.3049 8.3049 9.6048 9.6048 10.4505 10.4505 16.3848 16.3848 k = 0.4556 0.2630 0.1860 ( 2102 PWs) bands (ev): -10.0470 -10.0470 -10.0340 -10.0340 -7.5118 -7.5118 -7.4721 -7.4721 -7.4675 -7.4675 -4.4831 -4.4831 -0.5288 -0.5288 6.4814 6.4814 6.7240 6.7240 7.8585 7.8585 8.2596 8.2596 9.5730 9.5730 10.4264 10.4264 16.4894 16.4894 k = 0.4667 0.2694 0.1905 ( 2102 PWs) bands (ev): -10.0471 -10.0471 -10.0339 -10.0339 -7.5120 -7.5120 -7.4720 -7.4720 -7.4674 -7.4674 -4.4707 -4.4707 -0.5504 -0.5504 6.4906 6.4906 6.7280 6.7280 7.8900 7.8900 8.2192 8.2192 9.5479 9.5479 10.4076 10.4076 16.5817 16.5817 k = 0.4778 0.2758 0.1951 ( 2108 PWs) bands (ev): -10.0471 -10.0471 -10.0338 -10.0338 -7.5121 -7.5121 -7.4719 -7.4719 -7.4672 -7.4672 -4.4618 -4.4618 -0.5660 -0.5660 6.4973 6.4973 6.7309 6.7309 7.9174 7.9174 8.1854 8.1854 9.5298 9.5298 10.3941 10.3941 16.6555 16.6555 k = 0.4889 0.2823 0.1996 ( 2120 PWs) bands (ev): -10.0471 -10.0471 -10.0338 -10.0338 -7.5122 -7.5122 -7.4718 -7.4718 -7.4672 -7.4672 -4.4564 -4.4564 -0.5755 -0.5755 6.5014 6.5014 6.7326 6.7326 7.9373 7.9373 8.1615 8.1615 9.5189 9.5189 10.3860 10.3860 16.7040 16.7040 k = 0.5000 0.2887 0.2041 ( 2120 PWs) bands (ev): -10.0471 -10.0471 -10.0338 -10.0338 -7.5123 -7.5123 -7.4718 -7.4718 -7.4671 -7.4671 -4.4546 -4.4546 -0.5786 -0.5786 6.5028 6.5028 6.7332 6.7332 7.9449 7.9449 8.1526 8.1526 9.5152 9.5152 10.3833 10.3833 16.7210 16.7210 k = 0.5000 0.2887 0.2041 ( 2120 PWs) bands (ev): -10.0471 -10.0471 -10.0338 -10.0338 -7.5123 -7.5123 -7.4718 -7.4718 -7.4671 -7.4671 -4.4546 -4.4546 -0.5786 -0.5786 6.5028 6.5028 6.7332 6.7332 7.9449 7.9449 8.1526 8.1526 9.5152 9.5152 10.3833 10.3833 16.7210 16.7210 k = 0.5039 0.2774 0.2105 ( 2120 PWs) bands (ev): -10.0471 -10.0471 -10.0338 -10.0338 -7.5123 -7.5123 -7.4719 -7.4719 -7.4671 -7.4671 -4.4539 -4.4539 -0.5776 -0.5776 6.4952 6.4952 6.7223 6.7223 7.9390 7.9390 8.1601 8.1601 9.5269 9.5269 10.3928 10.3928 16.7143 16.7143 k = 0.5078 0.2661 0.2169 ( 2114 PWs) bands (ev): -10.0471 -10.0471 -10.0338 -10.0338 -7.5124 -7.5124 -7.4722 -7.4722 -7.4671 -7.4671 -4.4517 -4.4517 -0.5744 -0.5744 6.4717 6.4717 6.6926 6.6926 7.9169 7.9169 8.1867 8.1867 9.5604 9.5604 10.4215 10.4215 16.6945 16.6945 k = 0.5117 0.2548 0.2233 ( 2109 PWs) bands (ev): -10.0471 -10.0471 -10.0339 -10.0339 -7.5125 -7.5125 -7.4726 -7.4726 -7.4671 -7.4671 -4.4481 -4.4481 -0.5692 -0.5692 6.4292 6.4292 6.6509 6.6509 7.8740 7.8740 8.2364 8.2364 9.6121 9.6121 10.4690 10.4690 16.6627 16.6627 k = 0.5156 0.2436 0.2296 ( 2105 PWs) bands (ev): -10.0471 -10.0471 -10.0340 -10.0340 -7.5128 -7.5128 -7.4732 -7.4732 -7.4670 -7.4670 -4.4432 -4.4432 -0.5618 -0.5618 6.3652 6.3652 6.6053 6.6053 7.8128 7.8128 8.3065 8.3065 9.6777 9.6777 10.5348 10.5348 16.6203 16.6203 k = 0.5195 0.2323 0.2360 ( 2101 PWs) bands (ev): -10.0471 -10.0471 -10.0342 -10.0342 -7.5131 -7.5131 -7.4739 -7.4739 -7.4669 -7.4669 -4.4368 -4.4368 -0.5524 -0.5524 6.2805 6.2805 6.5600 6.5600 7.7384 7.7384 8.3916 8.3916 9.7528 9.7528 10.6178 10.6178 16.5687 16.5687 k = 0.5234 0.2210 0.2424 ( 2101 PWs) bands (ev): -10.0471 -10.0471 -10.0343 -10.0343 -7.5135 -7.5135 -7.4748 -7.4748 -7.4668 -7.4668 -4.4291 -4.4291 -0.5410 -0.5410 6.1789 6.1789 6.5155 6.5155 7.6555 7.6555 8.4872 8.4872 9.8345 9.8345 10.7166 10.7166 16.5094 16.5094 k = 0.5273 0.2097 0.2488 ( 2101 PWs) bands (ev): -10.0471 -10.0471 -10.0345 -10.0345 -7.5140 -7.5140 -7.4757 -7.4757 -7.4666 -7.4666 -4.4202 -4.4202 -0.5276 -0.5276 6.0651 6.0651 6.4706 6.4706 7.5674 7.5674 8.5900 8.5900 9.9205 9.9205 10.8294 10.8294 16.4435 16.4435 k = 0.5312 0.1985 0.2552 ( 2103 PWs) bands (ev): -10.0471 -10.0471 -10.0347 -10.0347 -7.5147 -7.5147 -7.4767 -7.4767 -7.4665 -7.4665 -4.4100 -4.4100 -0.5122 -0.5122 5.9428 5.9428 6.4243 6.4243 7.4765 7.4765 8.6978 8.6978 10.0096 10.0096 10.9539 10.9539 16.3718 16.3718 k = 0.5352 0.1872 0.2615 ( 2105 PWs) bands (ev): -10.0471 -10.0471 -10.0349 -10.0349 -7.5155 -7.5155 -7.4778 -7.4778 -7.4663 -7.4663 -4.3986 -4.3986 -0.4948 -0.4948 5.8148 5.8148 6.3762 6.3762 7.3845 7.3845 8.8090 8.8090 10.1012 10.1012 11.0880 11.0880 16.2948 16.2948 k = 0.5391 0.1759 0.2679 ( 2107 PWs) bands (ev): -10.0472 -10.0472 -10.0352 -10.0352 -7.5164 -7.5164 -7.4788 -7.4788 -7.4660 -7.4660 -4.3862 -4.3862 -0.4756 -0.4756 5.6830 5.6830 6.3263 6.3263 7.2925 7.2925 8.9225 8.9225 10.1951 10.1951 11.2292 11.2292 16.2128 16.2128 k = 0.5430 0.1646 0.2743 ( 2107 PWs) bands (ev): -10.0472 -10.0472 -10.0354 -10.0354 -7.5176 -7.5176 -7.4799 -7.4799 -7.4657 -7.4657 -4.3728 -4.3728 -0.4545 -0.4545 5.5489 5.5489 6.2748 6.2748 7.2014 7.2014 9.0375 9.0375 10.2910 10.2910 11.3756 11.3756 16.1261 16.1261 k = 0.5469 0.1534 0.2807 ( 2109 PWs) bands (ev): -10.0473 -10.0473 -10.0357 -10.0357 -7.5189 -7.5189 -7.4809 -7.4809 -7.4654 -7.4654 -4.3584 -4.3584 -0.4316 -0.4316 5.4138 5.4138 6.2219 6.2219 7.1117 7.1117 9.1533 9.1533 10.3888 10.3888 11.5250 11.5250 16.0349 16.0349 k = 0.5508 0.1421 0.2870 ( 2111 PWs) bands (ev): -10.0474 -10.0474 -10.0359 -10.0359 -7.5205 -7.5205 -7.4818 -7.4818 -7.4651 -7.4651 -4.3433 -4.3433 -0.4071 -0.4071 5.2786 5.2786 6.1679 6.1679 7.0237 7.0237 9.2694 9.2694 10.4884 10.4884 11.6759 11.6759 15.9395 15.9395 k = 0.5547 0.1308 0.2934 ( 2111 PWs) bands (ev): -10.0475 -10.0475 -10.0361 -10.0361 -7.5222 -7.5222 -7.4826 -7.4826 -7.4647 -7.4647 -4.3274 -4.3274 -0.3810 -0.3810 5.1441 5.1441 6.1131 6.1131 6.9378 6.9378 9.3855 9.3855 10.5896 10.5896 11.8265 11.8265 15.8402 15.8402 k = 0.5586 0.1195 0.2998 ( 2109 PWs) bands (ev): -10.0476 -10.0476 -10.0364 -10.0364 -7.5241 -7.5241 -7.4833 -7.4833 -7.4643 -7.4643 -4.3109 -4.3109 -0.3533 -0.3533 5.0111 5.0111 6.0579 6.0579 6.8540 6.8540 9.5011 9.5011 10.6921 10.6921 11.9753 11.9753 15.7376 15.7376 k = 0.5625 0.1083 0.3062 ( 2109 PWs) bands (ev): -10.0477 -10.0477 -10.0366 -10.0366 -7.5262 -7.5262 -7.4840 -7.4840 -7.4638 -7.4638 -4.2940 -4.2940 -0.3242 -0.3242 4.8802 4.8802 6.0025 6.0025 6.7726 6.7726 9.6159 9.6159 10.7957 10.7957 12.1211 12.1211 15.6323 15.6323 k = 0.5664 0.0970 0.3126 ( 2111 PWs) bands (ev): -10.0479 -10.0479 -10.0368 -10.0368 -7.5285 -7.5285 -7.4845 -7.4845 -7.4633 -7.4633 -4.2767 -4.2767 -0.2939 -0.2939 4.7520 4.7520 5.9472 5.9472 6.6936 6.6936 9.7296 9.7296 10.9000 10.9000 12.2626 12.2626 15.5249 15.5249 k = 0.5703 0.0857 0.3189 ( 2111 PWs) bands (ev): -10.0481 -10.0481 -10.0370 -10.0370 -7.5308 -7.5308 -7.4849 -7.4849 -7.4627 -7.4627 -4.2592 -4.2592 -0.2623 -0.2623 4.6270 4.6270 5.8922 5.8922 6.6170 6.6170 9.8419 9.8419 11.0046 11.0046 12.3989 12.3989 15.4163 15.4163 k = 0.5742 0.0744 0.3253 ( 2111 PWs) bands (ev): -10.0484 -10.0484 -10.0371 -10.0371 -7.5333 -7.5333 -7.4853 -7.4853 -7.4622 -7.4622 -4.2416 -4.2416 -0.2298 -0.2298 4.5059 4.5059 5.8379 5.8379 6.5429 6.5429 9.9524 9.9524 11.1092 11.1092 12.5289 12.5289 15.3069 15.3069 k = 0.5781 0.0631 0.3317 ( 2113 PWs) bands (ev): -10.0486 -10.0486 -10.0373 -10.0373 -7.5358 -7.5358 -7.4856 -7.4856 -7.4616 -7.4616 -4.2240 -4.2240 -0.1965 -0.1965 4.3890 4.3890 5.7843 5.7843 6.4713 6.4713 10.0609 10.0609 11.2133 11.2133 12.6522 12.6522 15.1976 15.1976 k = 0.5820 0.0519 0.3381 ( 2111 PWs) bands (ev): -10.0489 -10.0489 -10.0374 -10.0374 -7.5383 -7.5383 -7.4859 -7.4859 -7.4609 -7.4609 -4.2066 -4.2066 -0.1624 -0.1624 4.2770 4.2770 5.7316 5.7316 6.4022 6.4022 10.1671 10.1671 11.3164 11.3164 12.7680 12.7680 15.0890 15.0890 k = 0.5859 0.0406 0.3445 ( 2115 PWs) bands (ev): -10.0492 -10.0492 -10.0375 -10.0375 -7.5409 -7.5409 -7.4861 -7.4861 -7.4603 -7.4603 -4.1896 -4.1896 -0.1280 -0.1280 4.1703 4.1703 5.6801 5.6801 6.3356 6.3356 10.2707 10.2707 11.4181 11.4181 12.8763 12.8763 14.9815 14.9815 k = 0.5898 0.0293 0.3508 ( 2116 PWs) bands (ev): -10.0495 -10.0495 -10.0375 -10.0375 -7.5434 -7.5434 -7.4863 -7.4863 -7.4596 -7.4596 -4.1731 -4.1731 -0.0932 -0.0932 4.0693 4.0693 5.6298 5.6298 6.2715 6.2715 10.3715 10.3715 11.5179 11.5179 12.9767 12.9767 14.8758 14.8758 k = 0.5938 0.0180 0.3572 ( 2110 PWs) bands (ev): -10.0498 -10.0498 -10.0376 -10.0376 -7.5459 -7.5459 -7.4865 -7.4865 -7.4589 -7.4589 -4.1572 -4.1572 -0.0584 -0.0584 3.9746 3.9746 5.5809 5.5809 6.2099 6.2099 10.4692 10.4692 11.6152 11.6152 13.0693 13.0693 14.7723 14.7723 k = 0.5977 0.0068 0.3636 ( 2114 PWs) bands (ev): -10.0501 -10.0501 -10.0376 -10.0376 -7.5484 -7.5484 -7.4866 -7.4866 -7.4582 -7.4582 -4.1421 -4.1421 -0.0238 -0.0238 3.8867 3.8867 5.5334 5.5334 6.1508 6.1508 10.5635 10.5635 11.7095 11.7095 13.1543 13.1543 14.6716 14.6716 k = 0.6016-0.0045 0.3700 ( 2118 PWs) bands (ev): -10.0505 -10.0505 -10.0376 -10.0376 -7.5507 -7.5507 -7.4867 -7.4867 -7.4576 -7.4576 -4.1280 -4.1280 0.0103 0.0103 3.8059 3.8059 5.4876 5.4876 6.0942 6.0942 10.6542 10.6542 11.8001 11.8001 13.2318 13.2318 14.5739 14.5739 k = 0.6055-0.0158 0.3764 ( 2118 PWs) bands (ev): -10.0508 -10.0508 -10.0376 -10.0376 -7.5530 -7.5530 -7.4868 -7.4868 -7.4569 -7.4569 -4.1151 -4.1151 0.0437 0.0437 3.7327 3.7327 5.4435 5.4435 6.0401 6.0401 10.7412 10.7412 11.8868 11.8868 13.3021 13.3021 14.4800 14.4800 k = 0.6094-0.0271 0.3827 ( 2119 PWs) bands (ev): -10.0511 -10.0511 -10.0376 -10.0376 -7.5551 -7.5551 -7.4870 -7.4870 -7.4562 -7.4562 -4.1034 -4.1034 0.0763 0.0763 3.6676 3.6676 5.4011 5.4011 5.9884 5.9884 10.8241 10.8241 11.9688 11.9688 13.3650 13.3650 14.3903 14.3903 k = 0.6133-0.0383 0.3891 ( 2123 PWs) bands (ev): -10.0515 -10.0515 -10.0376 -10.0376 -7.5571 -7.5571 -7.4871 -7.4871 -7.4555 -7.4555 -4.0932 -4.0932 0.1076 0.1076 3.6110 3.6110 5.3606 5.3606 5.9393 5.9393 10.9030 10.9030 12.0457 12.0457 13.4206 13.4206 14.3055 14.3055 k = 0.6172-0.0496 0.3955 ( 2119 PWs) bands (ev): -10.0517 -10.0517 -10.0376 -10.0376 -7.5590 -7.5590 -7.4871 -7.4871 -7.4548 -7.4548 -4.0846 -4.0846 0.1376 0.1376 3.5632 3.5632 5.3219 5.3219 5.8927 5.8927 10.9776 10.9776 12.1172 12.1172 13.4683 13.4683 14.2265 14.2265 k = 0.6211-0.0609 0.4019 ( 2126 PWs) bands (ev): -10.0520 -10.0520 -10.0376 -10.0376 -7.5607 -7.5607 -7.4872 -7.4872 -7.4542 -7.4542 -4.0777 -4.0777 0.1660 0.1660 3.5245 3.5245 5.2853 5.2853 5.8485 5.8485 11.0480 11.0480 12.1830 12.1830 13.5071 13.5071 14.1544 14.1544 k = 0.6250-0.0722 0.4082 ( 2129 PWs) bands (ev): -10.0523 -10.0523 -10.0376 -10.0376 -7.5622 -7.5622 -7.4873 -7.4873 -7.4536 -7.4536 -4.0727 -4.0727 0.1928 0.1928 3.4952 3.4952 5.2506 5.2506 5.8068 5.8068 11.1140 11.1140 12.2426 12.2426 13.5358 13.5358 14.0906 14.0906 k = 0.6250-0.0722 0.4082 ( 2129 PWs) bands (ev): -10.0523 -10.0523 -10.0376 -10.0376 -7.5622 -7.5622 -7.4873 -7.4873 -7.4536 -7.4536 -4.0727 -4.0727 0.1928 0.1928 3.4952 3.4952 5.2506 5.2506 5.8068 5.8068 11.1140 11.1140 12.2426 12.2426 13.5358 13.5358 14.0906 14.0906 k = 0.6184-0.0684 0.4190 ( 2125 PWs) bands (ev): -10.0523 -10.0523 -10.0376 -10.0376 -7.5622 -7.5622 -7.4873 -7.4873 -7.4537 -7.4537 -4.0724 -4.0724 0.1930 0.1930 3.4962 3.4962 5.2260 5.2260 5.8328 5.8328 11.1016 11.1016 12.2493 12.2493 13.5343 13.5343 14.0996 14.0996 k = 0.6118-0.0646 0.4297 ( 2115 PWs) bands (ev): -10.0523 -10.0523 -10.0376 -10.0376 -7.5622 -7.5622 -7.4872 -7.4872 -7.4538 -7.4538 -4.0718 -4.0718 0.1936 0.1936 3.4990 3.4990 5.1629 5.1629 5.9004 5.9004 11.0658 11.0658 12.2685 12.2685 13.5299 13.5299 14.1263 14.1263 k = 0.6053-0.0608 0.4405 ( 2117 PWs) bands (ev): -10.0523 -10.0523 -10.0376 -10.0376 -7.5622 -7.5622 -7.4871 -7.4871 -7.4539 -7.4539 -4.0707 -4.0707 0.1945 0.1945 3.5036 3.5036 5.0787 5.0787 5.9918 5.9918 11.0096 11.0096 12.2978 12.2978 13.5226 13.5226 14.1698 14.1698 k = 0.5987-0.0570 0.4512 ( 2117 PWs) bands (ev): -10.0522 -10.0522 -10.0376 -10.0376 -7.5622 -7.5622 -7.4869 -7.4869 -7.4542 -7.4542 -4.0692 -4.0692 0.1958 0.1958 3.5101 3.5101 4.9848 4.9848 6.0956 6.0956 10.9370 10.9370 12.3346 12.3346 13.5126 13.5126 14.2287 14.2287 k = 0.5921-0.0532 0.4620 ( 2121 PWs) bands (ev): -10.0522 -10.0522 -10.0376 -10.0376 -7.5623 -7.5623 -7.4866 -7.4866 -7.4544 -7.4544 -4.0673 -4.0673 0.1974 0.1974 3.5184 3.5184 4.8873 4.8873 6.2055 6.2055 10.8521 10.8521 12.3763 12.3763 13.4999 13.4999 14.3012 14.3012 k = 0.5855-0.0494 0.4727 ( 2120 PWs) bands (ev): -10.0522 -10.0522 -10.0376 -10.0376 -7.5623 -7.5623 -7.4863 -7.4863 -7.4548 -7.4548 -4.0651 -4.0651 0.1992 0.1992 3.5285 3.5285 4.7893 4.7893 6.3183 6.3183 10.7583 10.7583 12.4212 12.4212 13.4847 13.4847 14.3854 14.3854 k = 0.5789-0.0456 0.4835 ( 2120 PWs) bands (ev): -10.0522 -10.0522 -10.0377 -10.0377 -7.5623 -7.5623 -7.4860 -7.4860 -7.4552 -7.4552 -4.0626 -4.0626 0.2013 0.2013 3.5404 3.5404 4.6926 4.6926 6.4318 6.4318 10.6588 10.6588 12.4681 12.4681 13.4670 13.4670 14.4793 14.4793 k = 0.5724-0.0418 0.4942 ( 2124 PWs) bands (ev): -10.0522 -10.0522 -10.0377 -10.0377 -7.5624 -7.5624 -7.4857 -7.4857 -7.4556 -7.4556 -4.0598 -4.0598 0.2034 0.2034 3.5539 3.5539 4.5985 4.5985 6.5443 6.5443 10.5563 10.5563 12.5164 12.5164 13.4469 13.4469 14.5806 14.5806 k = 0.5658-0.0380 0.5049 ( 2124 PWs) bands (ev): -10.0521 -10.0521 -10.0377 -10.0377 -7.5624 -7.5624 -7.4853 -7.4853 -7.4560 -7.4560 -4.0568 -4.0568 0.2057 0.2057 3.5690 3.5690 4.5078 4.5078 6.6545 6.6545 10.4529 10.4529 12.5656 12.5656 13.4244 13.4244 14.6874 14.6874 k = 0.5592-0.0342 0.5157 ( 2126 PWs) bands (ev): -10.0521 -10.0521 -10.0377 -10.0377 -7.5625 -7.5625 -7.4849 -7.4849 -7.4565 -7.4565 -4.0537 -4.0537 0.2080 0.2080 3.5856 3.5856 4.4213 4.4213 6.7610 6.7610 10.3508 10.3508 12.6154 12.6154 13.3998 13.3998 14.7976 14.7976 k = 0.5526-0.0304 0.5264 ( 2126 PWs) bands (ev): -10.0521 -10.0521 -10.0378 -10.0378 -7.5625 -7.5625 -7.4845 -7.4845 -7.4569 -7.4569 -4.0506 -4.0506 0.2102 0.2102 3.6035 3.6035 4.3396 4.3396 6.8626 6.8626 10.2519 10.2519 12.6657 12.6657 13.3731 13.3731 14.9093 14.9093 k = 0.5461-0.0266 0.5372 ( 2133 PWs) bands (ev): -10.0521 -10.0521 -10.0378 -10.0378 -7.5625 -7.5625 -7.4841 -7.4841 -7.4574 -7.4574 -4.0474 -4.0474 0.2123 0.2123 3.6226 3.6226 4.2633 4.2633 6.9578 6.9578 10.1582 10.1582 12.7162 12.7162 13.3445 13.3445 15.0205 15.0205 k = 0.5395-0.0228 0.5479 ( 2130 PWs) bands (ev): -10.0520 -10.0520 -10.0378 -10.0378 -7.5626 -7.5626 -7.4837 -7.4837 -7.4578 -7.4578 -4.0444 -4.0444 0.2143 0.2143 3.6425 3.6425 4.1930 4.1930 7.0450 7.0450 10.0716 10.0716 12.7666 12.7666 13.3142 13.3142 15.1293 15.1293 k = 0.5329-0.0190 0.5587 ( 2138 PWs) bands (ev): -10.0520 -10.0520 -10.0378 -10.0378 -7.5626 -7.5626 -7.4834 -7.4834 -7.4582 -7.4582 -4.0415 -4.0415 0.2159 0.2159 3.6627 3.6627 4.1296 4.1296 7.1227 7.1227 9.9940 9.9940 12.8162 12.8162 13.2827 13.2827 15.2334 15.2334 k = 0.5263-0.0152 0.5694 ( 2136 PWs) bands (ev): -10.0520 -10.0520 -10.0378 -10.0378 -7.5627 -7.5627 -7.4831 -7.4831 -7.4585 -7.4585 -4.0389 -4.0389 0.2173 0.2173 3.6826 3.6826 4.0740 4.0740 7.1892 7.1892 9.9273 9.9273 12.8642 12.8642 13.2505 13.2505 15.3302 15.3302 k = 0.5197-0.0114 0.5801 ( 2136 PWs) bands (ev): -10.0520 -10.0520 -10.0378 -10.0378 -7.5627 -7.5627 -7.4829 -7.4829 -7.4588 -7.4588 -4.0367 -4.0367 0.2184 0.2184 3.7010 3.7010 4.0276 4.0276 7.2427 7.2427 9.8733 9.8733 12.9093 12.9093 13.2186 13.2186 15.4161 15.4161 k = 0.5132-0.0076 0.5909 ( 2137 PWs) bands (ev): -10.0520 -10.0520 -10.0379 -10.0379 -7.5627 -7.5627 -7.4827 -7.4827 -7.4590 -7.4590 -4.0350 -4.0350 0.2192 0.2192 3.7162 3.7162 3.9922 3.9922 7.2819 7.2819 9.8337 9.8337 12.9489 12.9489 13.1892 13.1892 15.4859 15.4859 k = 0.5066-0.0038 0.6016 ( 2141 PWs) bands (ev): -10.0520 -10.0520 -10.0379 -10.0379 -7.5627 -7.5627 -7.4826 -7.4826 -7.4591 -7.4591 -4.0340 -4.0340 0.2196 0.2196 3.7261 3.7261 3.9701 3.9701 7.3056 7.3056 9.8096 9.8096 12.9782 12.9782 13.1664 13.1664 15.5325 15.5325 k = 0.5000-0.0000 0.6124 ( 2148 PWs) bands (ev): -10.0520 -10.0520 -10.0379 -10.0379 -7.5628 -7.5628 -7.4825 -7.4825 -7.4592 -7.4592 -4.0336 -4.0336 0.2197 0.2197 3.7294 3.7294 3.9627 3.9627 7.3136 7.3136 9.8016 9.8016 12.9895 12.9895 13.1574 13.1574 15.5489 15.5489 k = 0.5000-0.0000 0.6124 ( 2148 PWs) bands (ev): -10.0520 -10.0520 -10.0379 -10.0379 -7.5628 -7.5628 -7.4825 -7.4825 -7.4592 -7.4592 -4.0336 -4.0336 0.2197 0.2197 3.7294 3.7294 3.9627 3.9627 7.3136 7.3136 9.8016 9.8016 12.9895 12.9895 13.1574 13.1574 15.5489 15.5489 k = 0.5000 0.0078 0.6013 ( 2140 PWs) bands (ev): -10.0519 -10.0519 -10.0379 -10.0379 -7.5626 -7.5626 -7.4826 -7.4826 -7.4592 -7.4592 -4.0344 -4.0344 0.2176 0.2176 3.7334 3.7334 3.9667 3.9667 7.3133 7.3133 9.7998 9.7998 12.9855 12.9855 13.1567 13.1567 15.5481 15.5481 k = 0.5000 0.0156 0.5903 ( 2136 PWs) bands (ev): -10.0519 -10.0519 -10.0379 -10.0379 -7.5623 -7.5623 -7.4826 -7.4826 -7.4592 -7.4592 -4.0368 -4.0368 0.2113 0.2113 3.7452 3.7452 3.9785 3.9785 7.3126 7.3126 9.7942 9.7942 12.9734 12.9734 13.1544 13.1544 15.5457 15.5457 k = 0.5000 0.0234 0.5793 ( 2134 PWs) bands (ev): -10.0518 -10.0518 -10.0379 -10.0379 -7.5617 -7.5617 -7.4826 -7.4826 -7.4593 -7.4593 -4.0408 -4.0408 0.2009 0.2009 3.7648 3.7648 3.9982 3.9982 7.3115 7.3115 9.7851 9.7851 12.9530 12.9530 13.1502 13.1502 15.5422 15.5422 k = 0.5000 0.0312 0.5682 ( 2136 PWs) bands (ev): -10.0517 -10.0517 -10.0379 -10.0379 -7.5610 -7.5610 -7.4827 -7.4827 -7.4594 -7.4594 -4.0463 -4.0463 0.1867 0.1867 3.7917 3.7917 4.0259 4.0259 7.3099 7.3099 9.7724 9.7724 12.9241 12.9241 13.1434 13.1434 15.5384 15.5384 k = 0.5000 0.0390 0.5572 ( 2132 PWs) bands (ev): -10.0515 -10.0515 -10.0379 -10.0379 -7.5600 -7.5600 -7.4828 -7.4828 -7.4596 -7.4596 -4.0534 -4.0534 0.1689 0.1689 3.8256 3.8256 4.0617 4.0617 7.3080 7.3080 9.7564 9.7564 12.8863 12.8863 13.1335 13.1335 15.5352 15.5352 k = 0.5000 0.0468 0.5462 ( 2132 PWs) bands (ev): -10.0514 -10.0514 -10.0379 -10.0379 -7.5588 -7.5588 -7.4829 -7.4829 -7.4598 -7.4598 -4.0619 -4.0619 0.1477 0.1477 3.8660 3.8660 4.1054 4.1054 7.3057 7.3057 9.7372 9.7372 12.8390 12.8390 13.1196 13.1196 15.5336 15.5336 k = 0.5000 0.0546 0.5351 ( 2128 PWs) bands (ev): -10.0512 -10.0512 -10.0379 -10.0379 -7.5574 -7.5574 -7.4830 -7.4830 -7.4600 -7.4600 -4.0718 -4.0718 0.1237 0.1237 3.9124 3.9124 4.1572 4.1572 7.3031 7.3031 9.7149 9.7149 12.7818 12.7818 13.1011 13.1011 15.5348 15.5348 k = 0.5000 0.0624 0.5241 ( 2122 PWs) bands (ev): -10.0509 -10.0509 -10.0379 -10.0379 -7.5558 -7.5558 -7.4832 -7.4832 -7.4602 -7.4602 -4.0829 -4.0829 0.0971 0.0971 3.9645 3.9645 4.2169 4.2169 7.3003 7.3003 9.6898 9.6898 12.7141 12.7141 13.0773 13.0773 15.5395 15.5395 k = 0.5000 0.0702 0.5131 ( 2122 PWs) bands (ev): -10.0507 -10.0507 -10.0379 -10.0379 -7.5540 -7.5540 -7.4833 -7.4833 -7.4605 -7.4605 -4.0953 -4.0953 0.0683 0.0683 4.0219 4.0219 4.2843 4.2843 7.2973 7.2973 9.6621 9.6621 12.6358 12.6358 13.0474 13.0474 15.5482 15.5482 k = 0.5000 0.0780 0.5020 ( 2122 PWs) bands (ev): -10.0504 -10.0504 -10.0378 -10.0378 -7.5521 -7.5521 -7.4835 -7.4835 -7.4608 -7.4608 -4.1087 -4.1087 0.0377 0.0377 4.0842 4.0842 4.3590 4.3590 7.2943 7.2943 9.6320 9.6320 12.5469 12.5469 13.0107 13.0107 15.5611 15.5611 k = 0.5000 0.0858 0.4910 ( 2116 PWs) bands (ev): -10.0501 -10.0501 -10.0378 -10.0378 -7.5500 -7.5500 -7.4836 -7.4836 -7.4611 -7.4611 -4.1231 -4.1231 0.0057 0.0057 4.1514 4.1514 4.4408 4.4408 7.2913 7.2913 9.5996 9.5996 12.4476 12.4476 12.9663 12.9663 15.5777 15.5777 k = 0.5000 0.0936 0.4800 ( 2108 PWs) bands (ev): -10.0499 -10.0499 -10.0378 -10.0378 -7.5478 -7.5478 -7.4838 -7.4838 -7.4614 -7.4614 -4.1384 -4.1384 -0.0274 -0.0274 4.2231 4.2231 4.5290 4.5290 7.2885 7.2885 9.5652 9.5652 12.3385 12.3385 12.9137 12.9137 15.5972 15.5972 k = 0.5000 0.1014 0.4689 ( 2114 PWs) bands (ev): -10.0496 -10.0496 -10.0377 -10.0377 -7.5455 -7.5455 -7.4839 -7.4839 -7.4617 -7.4617 -4.1544 -4.1544 -0.0612 -0.0612 4.2992 4.2992 4.6232 4.6232 7.2860 7.2860 9.5289 9.5289 12.2205 12.2205 12.8522 12.8522 15.6187 15.6187 k = 0.5000 0.1092 0.4579 ( 2112 PWs) bands (ev): -10.0493 -10.0493 -10.0376 -10.0376 -7.5431 -7.5431 -7.4840 -7.4840 -7.4621 -7.4621 -4.1710 -4.1710 -0.0954 -0.0954 4.3798 4.3798 4.7228 4.7228 7.2840 7.2840 9.4908 9.4908 12.0946 12.0946 12.7816 12.7816 15.6416 15.6416 k = 0.5000 0.1170 0.4469 ( 2114 PWs) bands (ev): -10.0490 -10.0490 -10.0376 -10.0376 -7.5407 -7.5407 -7.4841 -7.4841 -7.4624 -7.4624 -4.1882 -4.1882 -0.1297 -0.1297 4.4645 4.4645 4.8273 4.8273 7.2826 7.2826 9.4511 9.4511 11.9617 11.9617 12.7015 12.7015 15.6660 15.6660 k = 0.5000 0.1248 0.4358 ( 2110 PWs) bands (ev): -10.0488 -10.0488 -10.0374 -10.0374 -7.5382 -7.5382 -7.4841 -7.4841 -7.4628 -7.4628 -4.2057 -4.2057 -0.1639 -0.1639 4.5534 4.5534 4.9361 4.9361 7.2820 7.2820 9.4097 9.4097 11.8232 11.8232 12.6121 12.6121 15.6925 15.6925 k = 0.5000 0.1326 0.4248 ( 2106 PWs) bands (ev): -10.0485 -10.0485 -10.0373 -10.0373 -7.5357 -7.5357 -7.4841 -7.4841 -7.4631 -7.4631 -4.2234 -4.2234 -0.1977 -0.1977 4.6462 4.6462 5.0484 5.0484 7.2825 7.2825 9.3666 9.3666 11.6802 11.6802 12.5137 12.5137 15.7220 15.7220 k = 0.5000 0.1404 0.4138 ( 2100 PWs) bands (ev): -10.0483 -10.0483 -10.0372 -10.0372 -7.5332 -7.5332 -7.4840 -7.4840 -7.4635 -7.4635 -4.2412 -4.2412 -0.2309 -0.2309 4.7429 4.7429 5.1638 5.1638 7.2843 7.2843 9.3219 9.3219 11.5338 11.5338 12.4065 12.4065 15.7554 15.7554 k = 0.5000 0.1482 0.4027 ( 2100 PWs) bands (ev): -10.0481 -10.0481 -10.0370 -10.0370 -7.5308 -7.5308 -7.4838 -7.4838 -7.4638 -7.4638 -4.2591 -4.2591 -0.2632 -0.2632 4.8432 4.8432 5.2815 5.2815 7.2878 7.2878 9.2753 9.2753 11.3854 11.3854 12.2915 12.2915 15.7932 15.7932 k = 0.5000 0.1560 0.3917 ( 2106 PWs) bands (ev): -10.0479 -10.0479 -10.0368 -10.0368 -7.5285 -7.5285 -7.4835 -7.4835 -7.4641 -7.4641 -4.2767 -4.2767 -0.2946 -0.2946 4.9469 4.9469 5.4007 5.4007 7.2935 7.2935 9.2266 9.2266 11.2360 11.2360 12.1692 12.1692 15.8359 15.8359 k = 0.5000 0.1638 0.3807 ( 2106 PWs) bands (ev): -10.0477 -10.0477 -10.0366 -10.0366 -7.5262 -7.5262 -7.4832 -7.4832 -7.4645 -7.4645 -4.2941 -4.2941 -0.3249 -0.3249 5.0539 5.0539 5.5206 5.5206 7.3017 7.3017 9.1756 9.1756 11.0869 11.0869 12.0409 12.0409 15.8835 15.8835 k = 0.5000 0.1716 0.3696 ( 2108 PWs) bands (ev): -10.0476 -10.0476 -10.0364 -10.0364 -7.5241 -7.5241 -7.4827 -7.4827 -7.4648 -7.4648 -4.3111 -4.3111 -0.3539 -0.3539 5.1637 5.1637 5.6401 5.6401 7.3131 7.3131 9.1219 9.1219 10.9393 10.9393 11.9074 11.9074 15.9357 15.9357 k = 0.5000 0.1794 0.3586 ( 2106 PWs) bands (ev): -10.0475 -10.0475 -10.0361 -10.0361 -7.5222 -7.5222 -7.4821 -7.4821 -7.4651 -7.4651 -4.3276 -4.3276 -0.3815 -0.3815 5.2761 5.2761 5.7583 5.7583 7.3285 7.3285 9.0651 9.0651 10.7943 10.7943 11.7701 11.7701 15.9922 15.9922 k = 0.5000 0.1872 0.3476 ( 2106 PWs) bands (ev): -10.0474 -10.0474 -10.0359 -10.0359 -7.5205 -7.5205 -7.4814 -7.4814 -7.4654 -7.4654 -4.3435 -4.3435 -0.4075 -0.4075 5.3906 5.3906 5.8738 5.8738 7.3485 7.3485 9.0046 9.0046 10.6531 10.6531 11.6301 11.6301 16.0526 16.0526 k = 0.5000 0.1951 0.3365 ( 2112 PWs) bands (ev): -10.0473 -10.0473 -10.0356 -10.0356 -7.5189 -7.5189 -7.4806 -7.4806 -7.4656 -7.4656 -4.3586 -4.3586 -0.4320 -0.4320 5.5069 5.5069 5.9852 5.9852 7.3743 7.3743 8.9401 8.9401 10.5167 10.5167 11.4889 11.4889 16.1161 16.1161 k = 0.5000 0.2029 0.3255 ( 2112 PWs) bands (ev): -10.0472 -10.0472 -10.0354 -10.0354 -7.5176 -7.5176 -7.4797 -7.4797 -7.4659 -7.4659 -4.3729 -4.3729 -0.4548 -0.4548 5.6243 5.6243 6.0910 6.0910 7.4066 7.4066 8.8712 8.8712 10.3862 10.3862 11.3481 11.3481 16.1820 16.1820 k = 0.5000 0.2107 0.3145 ( 2106 PWs) bands (ev): -10.0472 -10.0472 -10.0352 -10.0352 -7.5164 -7.5164 -7.4787 -7.4787 -7.4661 -7.4661 -4.3864 -4.3864 -0.4758 -0.4758 5.7421 5.7421 6.1897 6.1897 7.4464 7.4464 8.7975 8.7975 10.2624 10.2624 11.2092 11.2092 16.2494 16.2494 k = 0.5000 0.2185 0.3034 ( 2106 PWs) bands (ev): -10.0471 -10.0471 -10.0349 -10.0349 -7.5154 -7.5154 -7.4777 -7.4777 -7.4663 -7.4663 -4.3988 -4.3988 -0.4950 -0.4950 5.8593 5.8593 6.2799 6.2799 7.4943 7.4943 8.7191 8.7191 10.1458 10.1458 11.0741 11.0741 16.3174 16.3174 k = 0.5000 0.2263 0.2924 ( 2108 PWs) bands (ev): -10.0471 -10.0471 -10.0347 -10.0347 -7.5146 -7.5146 -7.4767 -7.4767 -7.4665 -7.4665 -4.4101 -4.4101 -0.5123 -0.5123 5.9746 5.9746 6.3607 6.3607 7.5503 7.5503 8.6367 8.6367 10.0368 10.0368 10.9450 10.9450 16.3849 16.3849 k = 0.5000 0.2341 0.2814 ( 2106 PWs) bands (ev): -10.0471 -10.0471 -10.0345 -10.0345 -7.5140 -7.5140 -7.4757 -7.4757 -7.4667 -7.4667 -4.4202 -4.4202 -0.5277 -0.5277 6.0862 6.0862 6.4321 6.4321 7.6133 7.6133 8.5513 8.5513 9.9353 9.9353 10.8241 10.8241 16.4505 16.4505 k = 0.5000 0.2419 0.2703 ( 2110 PWs) bands (ev): -10.0471 -10.0471 -10.0343 -10.0343 -7.5135 -7.5135 -7.4748 -7.4748 -7.4668 -7.4668 -4.4292 -4.4292 -0.5411 -0.5411 6.1915 6.1915 6.4948 6.4948 7.6814 7.6814 8.4648 8.4648 9.8414 9.8414 10.7137 10.7137 16.5128 16.5128 k = 0.5000 0.2497 0.2593 ( 2110 PWs) bands (ev): -10.0471 -10.0471 -10.0342 -10.0342 -7.5131 -7.5131 -7.4739 -7.4739 -7.4669 -7.4669 -4.4368 -4.4368 -0.5525 -0.5525 6.2868 6.2868 6.5508 6.5508 7.7512 7.7512 8.3803 8.3803 9.7554 9.7554 10.6164 10.6164 16.5702 16.5702 k = 0.5000 0.2575 0.2483 ( 2110 PWs) bands (ev): -10.0471 -10.0471 -10.0340 -10.0340 -7.5128 -7.5128 -7.4732 -7.4732 -7.4670 -7.4670 -4.4432 -4.4432 -0.5619 -0.5619 6.3677 6.3677 6.6022 6.6022 7.8180 7.8180 8.3018 8.3018 9.6783 9.6783 10.5341 10.5341 16.6208 16.6208 k = 0.5000 0.2653 0.2372 ( 2110 PWs) bands (ev): -10.0471 -10.0471 -10.0339 -10.0339 -7.5125 -7.5125 -7.4726 -7.4726 -7.4671 -7.4671 -4.4482 -4.4482 -0.5692 -0.5692 6.4299 6.4299 6.6504 6.6504 7.8756 7.8756 8.2350 8.2350 9.6121 9.6121 10.4687 10.4687 16.6629 16.6629 k = 0.5000 0.2731 0.2262 ( 2110 PWs) bands (ev): -10.0471 -10.0471 -10.0338 -10.0338 -7.5124 -7.5124 -7.4722 -7.4722 -7.4671 -7.4671 -4.4517 -4.4517 -0.5744 -0.5744 6.4718 6.4718 6.6926 6.6926 7.9171 7.9171 8.1865 8.1865 9.5603 9.5603 10.4214 10.4214 16.6946 16.6946 k = 0.5000 0.2809 0.2152 ( 2120 PWs) bands (ev): -10.0471 -10.0471 -10.0338 -10.0338 -7.5123 -7.5123 -7.4719 -7.4719 -7.4671 -7.4671 -4.4539 -4.4539 -0.5776 -0.5776 6.4953 6.4953 6.7224 6.7224 7.9390 7.9390 8.1601 8.1601 9.5268 9.5268 10.3928 10.3928 16.7143 16.7143 k = 0.5000 0.2887 0.2041 ( 2120 PWs) bands (ev): -10.0471 -10.0471 -10.0338 -10.0338 -7.5123 -7.5123 -7.4718 -7.4718 -7.4671 -7.4671 -4.4546 -4.4546 -0.5786 -0.5786 6.5028 6.5028 6.7332 6.7332 7.9449 7.9449 8.1526 8.1526 9.5152 9.5152 10.3833 10.3833 16.7210 16.7210 k = 0.5000 0.2887 0.2041 ( 2120 PWs) bands (ev): -10.0471 -10.0471 -10.0338 -10.0338 -7.5123 -7.5123 -7.4718 -7.4718 -7.4671 -7.4671 -4.4546 -4.4546 -0.5786 -0.5786 6.5028 6.5028 6.7332 6.7332 7.9449 7.9449 8.1526 8.1526 9.5152 9.5152 10.3833 10.3833 16.7210 16.7210 k = 0.4961 0.2864 0.2169 ( 2120 PWs) bands (ev): -10.0471 -10.0471 -10.0338 -10.0338 -7.5123 -7.5123 -7.4719 -7.4719 -7.4671 -7.4671 -4.4539 -4.4539 -0.5776 -0.5776 6.4952 6.4952 6.7223 6.7223 7.9390 7.9390 8.1601 8.1601 9.5269 9.5269 10.3928 10.3928 16.7143 16.7143 k = 0.4922 0.2842 0.2296 ( 2114 PWs) bands (ev): -10.0471 -10.0471 -10.0338 -10.0338 -7.5124 -7.5124 -7.4722 -7.4722 -7.4671 -7.4671 -4.4517 -4.4517 -0.5744 -0.5744 6.4717 6.4717 6.6926 6.6926 7.9169 7.9169 8.1867 8.1867 9.5604 9.5604 10.4215 10.4215 16.6945 16.6945 k = 0.4883 0.2819 0.2424 ( 2109 PWs) bands (ev): -10.0471 -10.0471 -10.0339 -10.0339 -7.5125 -7.5125 -7.4726 -7.4726 -7.4671 -7.4671 -4.4481 -4.4481 -0.5692 -0.5692 6.4292 6.4292 6.6509 6.6509 7.8740 7.8740 8.2364 8.2364 9.6121 9.6121 10.4690 10.4690 16.6627 16.6627 k = 0.4844 0.2797 0.2552 ( 2105 PWs) bands (ev): -10.0471 -10.0471 -10.0340 -10.0340 -7.5128 -7.5128 -7.4732 -7.4732 -7.4670 -7.4670 -4.4432 -4.4432 -0.5618 -0.5618 6.3652 6.3652 6.6053 6.6053 7.8128 7.8128 8.3065 8.3065 9.6777 9.6777 10.5348 10.5348 16.6203 16.6203 k = 0.4805 0.2774 0.2679 ( 2101 PWs) bands (ev): -10.0471 -10.0471 -10.0342 -10.0342 -7.5131 -7.5131 -7.4739 -7.4739 -7.4669 -7.4669 -4.4368 -4.4368 -0.5524 -0.5524 6.2805 6.2805 6.5600 6.5600 7.7384 7.7384 8.3916 8.3916 9.7528 9.7528 10.6178 10.6178 16.5687 16.5687 k = 0.4766 0.2751 0.2807 ( 2101 PWs) bands (ev): -10.0471 -10.0471 -10.0343 -10.0343 -7.5135 -7.5135 -7.4748 -7.4748 -7.4668 -7.4668 -4.4291 -4.4291 -0.5410 -0.5410 6.1789 6.1789 6.5155 6.5155 7.6555 7.6555 8.4872 8.4872 9.8345 9.8345 10.7166 10.7166 16.5094 16.5094 k = 0.4727 0.2729 0.2934 ( 2101 PWs) bands (ev): -10.0471 -10.0471 -10.0345 -10.0345 -7.5140 -7.5140 -7.4757 -7.4757 -7.4666 -7.4666 -4.4202 -4.4202 -0.5276 -0.5276 6.0651 6.0651 6.4706 6.4706 7.5674 7.5674 8.5900 8.5900 9.9205 9.9205 10.8294 10.8294 16.4435 16.4435 k = 0.4688 0.2706 0.3062 ( 2103 PWs) bands (ev): -10.0471 -10.0471 -10.0347 -10.0347 -7.5147 -7.5147 -7.4767 -7.4767 -7.4665 -7.4665 -4.4100 -4.4100 -0.5122 -0.5122 5.9428 5.9428 6.4243 6.4243 7.4765 7.4765 8.6978 8.6978 10.0096 10.0096 10.9539 10.9539 16.3718 16.3718 k = 0.4648 0.2684 0.3189 ( 2105 PWs) bands (ev): -10.0471 -10.0471 -10.0349 -10.0349 -7.5155 -7.5155 -7.4778 -7.4778 -7.4663 -7.4663 -4.3986 -4.3986 -0.4948 -0.4948 5.8148 5.8148 6.3762 6.3762 7.3845 7.3845 8.8090 8.8090 10.1012 10.1012 11.0880 11.0880 16.2948 16.2948 k = 0.4609 0.2661 0.3317 ( 2107 PWs) bands (ev): -10.0472 -10.0472 -10.0352 -10.0352 -7.5164 -7.5164 -7.4788 -7.4788 -7.4660 -7.4660 -4.3862 -4.3862 -0.4756 -0.4756 5.6830 5.6830 6.3263 6.3263 7.2925 7.2925 8.9225 8.9225 10.1951 10.1951 11.2292 11.2292 16.2128 16.2128 k = 0.4570 0.2639 0.3445 ( 2107 PWs) bands (ev): -10.0472 -10.0472 -10.0354 -10.0354 -7.5176 -7.5176 -7.4799 -7.4799 -7.4657 -7.4657 -4.3728 -4.3728 -0.4545 -0.4545 5.5489 5.5489 6.2748 6.2748 7.2014 7.2014 9.0375 9.0375 10.2910 10.2910 11.3756 11.3756 16.1261 16.1261 k = 0.4531 0.2616 0.3572 ( 2109 PWs) bands (ev): -10.0473 -10.0473 -10.0357 -10.0357 -7.5189 -7.5189 -7.4809 -7.4809 -7.4654 -7.4654 -4.3584 -4.3584 -0.4316 -0.4316 5.4138 5.4138 6.2219 6.2219 7.1117 7.1117 9.1533 9.1533 10.3888 10.3888 11.5250 11.5250 16.0349 16.0349 k = 0.4492 0.2594 0.3700 ( 2111 PWs) bands (ev): -10.0474 -10.0474 -10.0359 -10.0359 -7.5205 -7.5205 -7.4818 -7.4818 -7.4651 -7.4651 -4.3433 -4.3433 -0.4071 -0.4071 5.2786 5.2786 6.1679 6.1679 7.0237 7.0237 9.2694 9.2694 10.4884 10.4884 11.6759 11.6759 15.9395 15.9395 k = 0.4453 0.2571 0.3827 ( 2111 PWs) bands (ev): -10.0475 -10.0475 -10.0361 -10.0361 -7.5222 -7.5222 -7.4826 -7.4826 -7.4647 -7.4647 -4.3274 -4.3274 -0.3810 -0.3810 5.1441 5.1441 6.1131 6.1131 6.9378 6.9378 9.3855 9.3855 10.5896 10.5896 11.8265 11.8265 15.8402 15.8402 k = 0.4414 0.2548 0.3955 ( 2109 PWs) bands (ev): -10.0476 -10.0476 -10.0364 -10.0364 -7.5241 -7.5241 -7.4833 -7.4833 -7.4643 -7.4643 -4.3109 -4.3109 -0.3533 -0.3533 5.0111 5.0111 6.0579 6.0579 6.8540 6.8540 9.5011 9.5011 10.6921 10.6921 11.9753 11.9753 15.7376 15.7376 k = 0.4375 0.2526 0.4082 ( 2109 PWs) bands (ev): -10.0477 -10.0477 -10.0366 -10.0366 -7.5262 -7.5262 -7.4840 -7.4840 -7.4638 -7.4638 -4.2940 -4.2940 -0.3242 -0.3242 4.8802 4.8802 6.0025 6.0025 6.7726 6.7726 9.6159 9.6159 10.7957 10.7957 12.1211 12.1211 15.6323 15.6323 k = 0.4336 0.2503 0.4210 ( 2111 PWs) bands (ev): -10.0479 -10.0479 -10.0368 -10.0368 -7.5285 -7.5285 -7.4845 -7.4845 -7.4633 -7.4633 -4.2767 -4.2767 -0.2939 -0.2939 4.7520 4.7520 5.9472 5.9472 6.6936 6.6936 9.7296 9.7296 10.9000 10.9000 12.2626 12.2626 15.5249 15.5249 k = 0.4297 0.2481 0.4338 ( 2111 PWs) bands (ev): -10.0481 -10.0481 -10.0370 -10.0370 -7.5308 -7.5308 -7.4849 -7.4849 -7.4627 -7.4627 -4.2592 -4.2592 -0.2623 -0.2623 4.6270 4.6270 5.8922 5.8922 6.6170 6.6170 9.8419 9.8419 11.0046 11.0046 12.3989 12.3989 15.4163 15.4163 k = 0.4258 0.2458 0.4465 ( 2111 PWs) bands (ev): -10.0484 -10.0484 -10.0371 -10.0371 -7.5333 -7.5333 -7.4853 -7.4853 -7.4622 -7.4622 -4.2416 -4.2416 -0.2298 -0.2298 4.5059 4.5059 5.8379 5.8379 6.5429 6.5429 9.9524 9.9524 11.1092 11.1092 12.5289 12.5289 15.3069 15.3069 k = 0.4219 0.2436 0.4593 ( 2113 PWs) bands (ev): -10.0486 -10.0486 -10.0373 -10.0373 -7.5358 -7.5358 -7.4856 -7.4856 -7.4616 -7.4616 -4.2240 -4.2240 -0.1965 -0.1965 4.3890 4.3890 5.7843 5.7843 6.4713 6.4713 10.0609 10.0609 11.2133 11.2133 12.6522 12.6522 15.1976 15.1976 k = 0.4180 0.2413 0.4720 ( 2111 PWs) bands (ev): -10.0489 -10.0489 -10.0374 -10.0374 -7.5383 -7.5383 -7.4859 -7.4859 -7.4609 -7.4609 -4.2066 -4.2066 -0.1624 -0.1624 4.2770 4.2770 5.7316 5.7316 6.4022 6.4022 10.1671 10.1671 11.3164 11.3164 12.7680 12.7680 15.0890 15.0890 k = 0.4141 0.2391 0.4848 ( 2115 PWs) bands (ev): -10.0492 -10.0492 -10.0375 -10.0375 -7.5409 -7.5409 -7.4861 -7.4861 -7.4603 -7.4603 -4.1896 -4.1896 -0.1280 -0.1280 4.1703 4.1703 5.6801 5.6801 6.3356 6.3356 10.2707 10.2707 11.4181 11.4181 12.8763 12.8763 14.9815 14.9815 k = 0.4102 0.2368 0.4976 ( 2116 PWs) bands (ev): -10.0495 -10.0495 -10.0375 -10.0375 -7.5434 -7.5434 -7.4863 -7.4863 -7.4596 -7.4596 -4.1731 -4.1731 -0.0932 -0.0932 4.0693 4.0693 5.6298 5.6298 6.2715 6.2715 10.3715 10.3715 11.5179 11.5179 12.9767 12.9767 14.8758 14.8758 k = 0.4062 0.2345 0.5103 ( 2110 PWs) bands (ev): -10.0498 -10.0498 -10.0376 -10.0376 -7.5459 -7.5459 -7.4865 -7.4865 -7.4589 -7.4589 -4.1572 -4.1572 -0.0584 -0.0584 3.9746 3.9746 5.5809 5.5809 6.2099 6.2099 10.4692 10.4692 11.6152 11.6152 13.0693 13.0693 14.7723 14.7723 k = 0.4023 0.2323 0.5231 ( 2114 PWs) bands (ev): -10.0501 -10.0501 -10.0376 -10.0376 -7.5484 -7.5484 -7.4866 -7.4866 -7.4582 -7.4582 -4.1421 -4.1421 -0.0238 -0.0238 3.8867 3.8867 5.5334 5.5334 6.1508 6.1508 10.5635 10.5635 11.7095 11.7095 13.1543 13.1543 14.6716 14.6716 k = 0.3984 0.2300 0.5358 ( 2118 PWs) bands (ev): -10.0505 -10.0505 -10.0376 -10.0376 -7.5507 -7.5507 -7.4867 -7.4867 -7.4576 -7.4576 -4.1280 -4.1280 0.0103 0.0103 3.8059 3.8059 5.4876 5.4876 6.0942 6.0942 10.6542 10.6542 11.8001 11.8001 13.2318 13.2318 14.5739 14.5739 k = 0.3945 0.2278 0.5486 ( 2118 PWs) bands (ev): -10.0508 -10.0508 -10.0376 -10.0376 -7.5530 -7.5530 -7.4868 -7.4868 -7.4569 -7.4569 -4.1151 -4.1151 0.0437 0.0437 3.7327 3.7327 5.4435 5.4435 6.0401 6.0401 10.7412 10.7412 11.8868 11.8868 13.3021 13.3021 14.4800 14.4800 k = 0.3906 0.2255 0.5613 ( 2119 PWs) bands (ev): -10.0511 -10.0511 -10.0376 -10.0376 -7.5551 -7.5551 -7.4870 -7.4870 -7.4562 -7.4562 -4.1034 -4.1034 0.0763 0.0763 3.6676 3.6676 5.4011 5.4011 5.9884 5.9884 10.8241 10.8241 11.9688 11.9688 13.3650 13.3650 14.3903 14.3903 k = 0.3867 0.2233 0.5741 ( 2123 PWs) bands (ev): -10.0515 -10.0515 -10.0376 -10.0376 -7.5571 -7.5571 -7.4871 -7.4871 -7.4555 -7.4555 -4.0932 -4.0932 0.1076 0.1076 3.6110 3.6110 5.3606 5.3606 5.9393 5.9393 10.9030 10.9030 12.0457 12.0457 13.4206 13.4206 14.3055 14.3055 k = 0.3828 0.2210 0.5869 ( 2119 PWs) bands (ev): -10.0517 -10.0517 -10.0376 -10.0376 -7.5590 -7.5590 -7.4871 -7.4871 -7.4548 -7.4548 -4.0846 -4.0846 0.1376 0.1376 3.5632 3.5632 5.3219 5.3219 5.8927 5.8927 10.9776 10.9776 12.1172 12.1172 13.4683 13.4683 14.2265 14.2265 k = 0.3789 0.2188 0.5996 ( 2126 PWs) bands (ev): -10.0520 -10.0520 -10.0376 -10.0376 -7.5607 -7.5607 -7.4872 -7.4872 -7.4542 -7.4542 -4.0777 -4.0777 0.1660 0.1660 3.5245 3.5245 5.2853 5.2853 5.8485 5.8485 11.0480 11.0480 12.1830 12.1830 13.5071 13.5071 14.1544 14.1544 k = 0.3750 0.2165 0.6124 ( 2129 PWs) bands (ev): -10.0523 -10.0523 -10.0376 -10.0376 -7.5622 -7.5622 -7.4873 -7.4873 -7.4536 -7.4536 -4.0727 -4.0727 0.1928 0.1928 3.4952 3.4952 5.2506 5.2506 5.8068 5.8068 11.1140 11.1140 12.2426 12.2426 13.5358 13.5358 14.0906 14.0906 k = 0.6250-0.0722 0.4082 ( 2129 PWs) bands (ev): -10.0523 -10.0523 -10.0376 -10.0376 -7.5622 -7.5622 -7.4873 -7.4873 -7.4536 -7.4536 -4.0727 -4.0727 0.1928 0.1928 3.4952 3.4952 5.2506 5.2506 5.8068 5.8068 11.1140 11.1140 12.2426 12.2426 13.5358 13.5358 14.0906 14.0906 k = 0.6184-0.0836 0.4082 ( 2125 PWs) bands (ev): -10.0527 -10.0527 -10.0375 -10.0375 -7.5646 -7.5646 -7.4875 -7.4875 -7.4527 -7.4527 -4.0664 -4.0664 0.2373 0.2373 3.4549 3.4549 5.1947 5.1947 5.7399 5.7399 11.2203 11.2203 12.3333 12.3333 13.5700 13.5700 14.0041 14.0041 k = 0.6118-0.0950 0.4082 ( 2125 PWs) bands (ev): -10.0531 -10.0531 -10.0375 -10.0375 -7.5669 -7.5669 -7.4877 -7.4877 -7.4517 -7.4517 -4.0613 -4.0613 0.2832 0.2832 3.4166 3.4166 5.1406 5.1406 5.6754 5.6754 11.3239 11.3239 12.4124 12.4124 13.5926 13.5926 13.9478 13.9478 k = 0.6053-0.1064 0.4082 ( 2123 PWs) bands (ev): -10.0535 -10.0535 -10.0375 -10.0375 -7.5692 -7.5692 -7.4878 -7.4878 -7.4508 -7.4508 -4.0571 -4.0571 0.3303 0.3303 3.3802 3.3802 5.0883 5.0883 5.6134 5.6134 11.4239 11.4239 12.4763 12.4763 13.6041 13.6041 13.9249 13.9249 k = 0.5987-0.1177 0.4082 ( 2109 PWs) bands (ev): -10.0539 -10.0539 -10.0374 -10.0374 -7.5714 -7.5714 -7.4880 -7.4880 -7.4498 -7.4498 -4.0538 -4.0538 0.3780 0.3780 3.3458 3.3458 5.0379 5.0379 5.5542 5.5542 11.5193 11.5193 12.5217 12.5217 13.6130 13.6130 13.9302 13.9302 k = 0.5921-0.1291 0.4082 ( 2109 PWs) bands (ev): -10.0543 -10.0543 -10.0374 -10.0374 -7.5735 -7.5735 -7.4882 -7.4882 -7.4489 -7.4489 -4.0513 -4.0513 0.4259 0.4259 3.3134 3.3134 4.9895 4.9895 5.4979 5.4979 11.6088 11.6088 12.5476 12.5476 13.6310 13.6310 13.9531 13.9531 k = 0.5855-0.1405 0.4082 ( 2111 PWs) bands (ev): -10.0547 -10.0547 -10.0373 -10.0373 -7.5755 -7.5755 -7.4883 -7.4883 -7.4481 -7.4481 -4.0494 -4.0494 0.4737 0.4737 3.2831 3.2831 4.9431 4.9431 5.4448 5.4448 11.6909 11.6909 12.5560 12.5560 13.6650 13.6650 13.9852 13.9852 k = 0.5789-0.1519 0.4082 ( 2111 PWs) bands (ev): -10.0551 -10.0551 -10.0373 -10.0373 -7.5774 -7.5774 -7.4885 -7.4885 -7.4473 -7.4473 -4.0480 -4.0480 0.5206 0.5206 3.2549 3.2549 4.8989 4.8989 5.3949 5.3949 11.7636 11.7636 12.5523 12.5523 13.7153 13.7153 14.0213 14.0213 k = 0.5724-0.1633 0.4082 ( 2107 PWs) bands (ev): -10.0554 -10.0554 -10.0373 -10.0373 -7.5791 -7.5791 -7.4887 -7.4887 -7.4465 -7.4465 -4.0471 -4.0471 0.5664 0.5664 3.2289 3.2289 4.8570 4.8570 5.3485 5.3485 11.8247 11.8247 12.5435 12.5435 13.7784 13.7784 14.0588 14.0588 k = 0.5658-0.1747 0.4082 ( 2107 PWs) bands (ev): -10.0557 -10.0557 -10.0372 -10.0372 -7.5808 -7.5808 -7.4888 -7.4888 -7.4457 -7.4457 -4.0466 -4.0466 0.6105 0.6105 3.2050 3.2050 4.8175 4.8175 5.3057 5.3057 11.8718 11.8718 12.5365 12.5365 13.8499 13.8499 14.0959 14.0959 k = 0.5592-0.1861 0.4082 ( 2111 PWs) bands (ev): -10.0560 -10.0560 -10.0372 -10.0372 -7.5823 -7.5823 -7.4890 -7.4890 -7.4451 -7.4451 -4.0464 -4.0464 0.6524 0.6524 3.1833 3.1833 4.7807 4.7807 5.2666 5.2666 11.9035 11.9035 12.5362 12.5362 13.9256 13.9256 14.1318 14.1318 k = 0.5526-0.1975 0.4082 ( 2111 PWs) bands (ev): -10.0563 -10.0563 -10.0372 -10.0372 -7.5836 -7.5836 -7.4891 -7.4891 -7.4445 -7.4445 -4.0464 -4.0464 0.6915 0.6915 3.1638 3.1638 4.7468 4.7468 5.2314 5.2314 11.9199 11.9199 12.5449 12.5449 14.0018 14.0018 14.1656 14.1656 k = 0.5461-0.2089 0.4082 ( 2103 PWs) bands (ev): -10.0565 -10.0565 -10.0372 -10.0372 -7.5848 -7.5848 -7.4893 -7.4893 -7.4439 -7.4439 -4.0466 -4.0466 0.7275 0.7275 3.1465 3.1465 4.7160 4.7160 5.2002 5.2002 11.9234 11.9234 12.5619 12.5619 14.0758 14.0758 14.1969 14.1969 k = 0.5395-0.2203 0.4082 ( 2101 PWs) bands (ev): -10.0568 -10.0568 -10.0371 -10.0371 -7.5859 -7.5859 -7.4894 -7.4894 -7.4434 -7.4434 -4.0468 -4.0468 0.7598 0.7598 3.1316 3.1316 4.6886 4.6886 5.1730 5.1730 11.9179 11.9179 12.5845 12.5845 14.1449 14.1449 14.2250 14.2250 k = 0.5329-0.2317 0.4082 ( 2108 PWs) bands (ev): -10.0570 -10.0570 -10.0371 -10.0371 -7.5868 -7.5868 -7.4895 -7.4895 -7.4430 -7.4430 -4.0471 -4.0471 0.7880 0.7880 3.1188 3.1188 4.6648 4.6648 5.1500 5.1500 11.9072 11.9072 12.6091 12.6091 14.2071 14.2071 14.2498 14.2498 k = 0.5263-0.2431 0.4082 ( 2108 PWs) bands (ev): -10.0571 -10.0571 -10.0371 -10.0371 -7.5876 -7.5876 -7.4895 -7.4895 -7.4426 -7.4426 -4.0475 -4.0475 0.8116 0.8116 3.1084 3.1084 4.6450 4.6450 5.1311 5.1311 11.8947 11.8947 12.6329 12.6329 14.2595 14.2595 14.2716 14.2716 k = 0.5197-0.2545 0.4082 ( 2100 PWs) bands (ev): -10.0572 -10.0572 -10.0371 -10.0371 -7.5882 -7.5882 -7.4896 -7.4896 -7.4424 -7.4424 -4.0477 -4.0477 0.8304 0.8304 3.1003 3.1003 4.6292 4.6292 5.1163 5.1163 11.8828 11.8828 12.6535 12.6535 14.2857 14.2857 14.3053 14.3053 k = 0.5132-0.2659 0.4082 ( 2100 PWs) bands (ev): -10.0573 -10.0573 -10.0371 -10.0371 -7.5886 -7.5886 -7.4897 -7.4897 -7.4422 -7.4422 -4.0479 -4.0479 0.8441 0.8441 3.0945 3.0945 4.6178 4.6178 5.1058 5.1058 11.8733 11.8733 12.6693 12.6693 14.2981 14.2981 14.3368 14.3368 k = 0.5066-0.2773 0.4082 ( 2100 PWs) bands (ev): -10.0574 -10.0574 -10.0371 -10.0371 -7.5889 -7.5889 -7.4897 -7.4897 -7.4420 -7.4420 -4.0481 -4.0481 0.8523 0.8523 3.0910 3.0910 4.6109 4.6109 5.0995 5.0995 11.8672 11.8672 12.6792 12.6792 14.3055 14.3055 14.3563 14.3563 k = 0.5000-0.2887 0.4082 ( 2100 PWs) bands (ev): -10.0574 -10.0574 -10.0371 -10.0371 -7.5889 -7.5889 -7.4897 -7.4897 -7.4420 -7.4420 -4.0481 -4.0481 0.8551 0.8551 3.0898 3.0898 4.6086 4.6086 5.0974 5.0974 11.8651 11.8651 12.6825 12.6825 14.3080 14.3080 14.3629 14.3629 Writing output data file PbSe.save init_run : 0.40s CPU 0.52s WALL ( 1 calls) electrons : 39.81s CPU 40.90s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 39.81s CPU 40.90s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.01s CPU 0.02s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.02s WALL ( 346 calls) cegterg : 36.34s CPU 37.12s WALL ( 406 calls) Called by sum_band: Called by *egterg: h_psi : 15.86s CPU 16.49s WALL ( 6195 calls) s_psi : 0.48s CPU 0.56s WALL ( 6195 calls) g_psi : 0.05s CPU 0.05s WALL ( 5443 calls) cdiaghg : 19.16s CPU 19.39s WALL ( 5789 calls) cegterg:over : 1.17s CPU 1.14s WALL ( 5443 calls) cegterg:upda : 0.92s CPU 0.89s WALL ( 5443 calls) cegterg:last : 0.36s CPU 0.42s WALL ( 927 calls) cdiaghg:chol : 0.92s CPU 0.97s WALL ( 5789 calls) cdiaghg:inve : 0.50s CPU 0.47s WALL ( 5789 calls) cdiaghg:para : 1.12s CPU 1.16s WALL ( 11578 calls) Called by h_psi: h_psi:vloc : 14.54s CPU 15.19s WALL ( 6195 calls) h_psi:vnl : 1.30s CPU 1.27s WALL ( 6195 calls) add_vuspsi : 0.70s CPU 0.67s WALL ( 6195 calls) General routines calbec : 0.59s CPU 0.58s WALL ( 6195 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 13.50s CPU 14.23s WALL ( 329000 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.08s CPU 0.09s WALL ( 692 calls) Parallel routines fft_scatter : 6.66s CPU 7.11s WALL ( 329023 calls) PWSCF : 0m47.48s CPU 1m 0.89s WALL This run was terminated on: 21: 6:13 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=