Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14: 3:13 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: ./Ba.save/ file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S 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 23 18 5 465 323 53 Max 24 19 6 470 331 58 Sum 859 673 211 16865 11791 1989 bravais-lattice index = 14 lattice parameter (alat) = 8.0842 a.u. unit-cell volume = 373.5964 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 193.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.084240 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 Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 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= 347 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028818 k( 2) = ( 0.0096154 -0.0055514 0.0078509), wk = 0.0028818 k( 3) = ( 0.0192308 -0.0111029 0.0157019), wk = 0.0028818 k( 4) = ( 0.0288462 -0.0166543 0.0235528), wk = 0.0028818 k( 5) = ( 0.0384615 -0.0222058 0.0314037), wk = 0.0028818 k( 6) = ( 0.0480769 -0.0277572 0.0392546), wk = 0.0028818 k( 7) = ( 0.0576923 -0.0333087 0.0471056), wk = 0.0028818 k( 8) = ( 0.0673077 -0.0388601 0.0549565), wk = 0.0028818 k( 9) = ( 0.0769231 -0.0444116 0.0628074), wk = 0.0028818 k( 10) = ( 0.0865385 -0.0499630 0.0706584), wk = 0.0028818 k( 11) = ( 0.0961538 -0.0555145 0.0785093), wk = 0.0028818 k( 12) = ( 0.1057692 -0.0610659 0.0863602), wk = 0.0028818 k( 13) = ( 0.1153846 -0.0666173 0.0942111), wk = 0.0028818 k( 14) = ( 0.1250000 -0.0721688 0.1020621), wk = 0.0028818 k( 15) = ( 0.1346154 -0.0777202 0.1099130), wk = 0.0028818 k( 16) = ( 0.1442308 -0.0832717 0.1177639), wk = 0.0028818 k( 17) = ( 0.1538461 -0.0888231 0.1256149), wk = 0.0028818 k( 18) = ( 0.1634615 -0.0943746 0.1334658), wk = 0.0028818 k( 19) = ( 0.1730769 -0.0999260 0.1413167), wk = 0.0028818 k( 20) = ( 0.1826923 -0.1054775 0.1491676), wk = 0.0028818 k( 21) = ( 0.1923077 -0.1110289 0.1570186), wk = 0.0028818 k( 22) = ( 0.2019231 -0.1165803 0.1648695), wk = 0.0028818 k( 23) = ( 0.2115385 -0.1221318 0.1727204), wk = 0.0028818 k( 24) = ( 0.2211539 -0.1276832 0.1805714), wk = 0.0028818 k( 25) = ( 0.2307692 -0.1332347 0.1884223), wk = 0.0028818 k( 26) = ( 0.2403846 -0.1387861 0.1962732), wk = 0.0028818 k( 27) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0028818 k( 28) = ( 0.2596154 -0.1498890 0.2119751), wk = 0.0028818 k( 29) = ( 0.2692308 -0.1554405 0.2198260), wk = 0.0028818 k( 30) = ( 0.2788462 -0.1609919 0.2276769), wk = 0.0028818 k( 31) = ( 0.2884615 -0.1665433 0.2355279), wk = 0.0028818 k( 32) = ( 0.2980769 -0.1720948 0.2433788), wk = 0.0028818 k( 33) = ( 0.3076923 -0.1776462 0.2512297), wk = 0.0028818 k( 34) = ( 0.3173077 -0.1831977 0.2590806), wk = 0.0028818 k( 35) = ( 0.3269231 -0.1887491 0.2669316), wk = 0.0028818 k( 36) = ( 0.3365385 -0.1943006 0.2747825), wk = 0.0028818 k( 37) = ( 0.3461538 -0.1998520 0.2826334), wk = 0.0028818 k( 38) = ( 0.3557692 -0.2054035 0.2904844), wk = 0.0028818 k( 39) = ( 0.3653846 -0.2109549 0.2983353), wk = 0.0028818 k( 40) = ( 0.3750000 -0.2165064 0.3061862), wk = 0.0028818 k( 41) = ( 0.3846154 -0.2220578 0.3140371), wk = 0.0028818 k( 42) = ( 0.3942308 -0.2276092 0.3218881), wk = 0.0028818 k( 43) = ( 0.4038462 -0.2331607 0.3297390), wk = 0.0028818 k( 44) = ( 0.4134615 -0.2387121 0.3375899), wk = 0.0028818 k( 45) = ( 0.4230769 -0.2442636 0.3454409), wk = 0.0028818 k( 46) = ( 0.4326923 -0.2498150 0.3532918), wk = 0.0028818 k( 47) = ( 0.4423077 -0.2553665 0.3611427), wk = 0.0028818 k( 48) = ( 0.4519231 -0.2609179 0.3689936), wk = 0.0028818 k( 49) = ( 0.4615385 -0.2664694 0.3768446), wk = 0.0028818 k( 50) = ( 0.4711538 -0.2720208 0.3846955), wk = 0.0028818 k( 51) = ( 0.4807692 -0.2775722 0.3925464), wk = 0.0028818 k( 52) = ( 0.4903846 -0.2831237 0.4003974), wk = 0.0028818 k( 53) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028818 k( 54) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028818 k( 55) = ( 0.5000000 -0.2775723 0.4160992), wk = 0.0028818 k( 56) = ( 0.5000000 -0.2664694 0.4239501), wk = 0.0028818 k( 57) = ( 0.5000000 -0.2553665 0.4318011), wk = 0.0028818 k( 58) = ( 0.5000000 -0.2442636 0.4396520), wk = 0.0028818 k( 59) = ( 0.5000000 -0.2331607 0.4475029), wk = 0.0028818 k( 60) = ( 0.5000000 -0.2220578 0.4553539), wk = 0.0028818 k( 61) = ( 0.5000000 -0.2109549 0.4632048), wk = 0.0028818 k( 62) = ( 0.5000000 -0.1998520 0.4710557), wk = 0.0028818 k( 63) = ( 0.5000000 -0.1887491 0.4789066), wk = 0.0028818 k( 64) = ( 0.5000000 -0.1776462 0.4867576), wk = 0.0028818 k( 65) = ( 0.5000000 -0.1665433 0.4946085), wk = 0.0028818 k( 66) = ( 0.5000000 -0.1554405 0.5024594), wk = 0.0028818 k( 67) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0028818 k( 68) = ( 0.5000000 -0.1332347 0.5181613), wk = 0.0028818 k( 69) = ( 0.5000000 -0.1221318 0.5260122), wk = 0.0028818 k( 70) = ( 0.5000000 -0.1110289 0.5338631), wk = 0.0028818 k( 71) = ( 0.5000000 -0.0999260 0.5417141), wk = 0.0028818 k( 72) = ( 0.5000000 -0.0888231 0.5495650), wk = 0.0028818 k( 73) = ( 0.5000000 -0.0777202 0.5574159), wk = 0.0028818 k( 74) = ( 0.5000000 -0.0666173 0.5652669), wk = 0.0028818 k( 75) = ( 0.5000000 -0.0555144 0.5731178), wk = 0.0028818 k( 76) = ( 0.5000000 -0.0444116 0.5809687), wk = 0.0028818 k( 77) = ( 0.5000000 -0.0333087 0.5888197), wk = 0.0028818 k( 78) = ( 0.5000000 -0.0222058 0.5966706), wk = 0.0028818 k( 79) = ( 0.5000000 -0.0111029 0.6045215), wk = 0.0028818 k( 80) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0028818 k( 81) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0028818 k( 82) = ( 0.4934211 0.0113951 0.6123724), wk = 0.0028818 k( 83) = ( 0.4868421 0.0227901 0.6123724), wk = 0.0028818 k( 84) = ( 0.4802632 0.0341852 0.6123724), wk = 0.0028818 k( 85) = ( 0.4736842 0.0455803 0.6123724), wk = 0.0028818 k( 86) = ( 0.4671053 0.0569754 0.6123724), wk = 0.0028818 k( 87) = ( 0.4605263 0.0683704 0.6123724), wk = 0.0028818 k( 88) = ( 0.4539474 0.0797655 0.6123724), wk = 0.0028818 k( 89) = ( 0.4473684 0.0911606 0.6123724), wk = 0.0028818 k( 90) = ( 0.4407895 0.1025556 0.6123724), wk = 0.0028818 k( 91) = ( 0.4342105 0.1139507 0.6123724), wk = 0.0028818 k( 92) = ( 0.4276316 0.1253458 0.6123724), wk = 0.0028818 k( 93) = ( 0.4210526 0.1367409 0.6123724), wk = 0.0028818 k( 94) = ( 0.4144737 0.1481359 0.6123724), wk = 0.0028818 k( 95) = ( 0.4078947 0.1595310 0.6123724), wk = 0.0028818 k( 96) = ( 0.4013158 0.1709261 0.6123724), wk = 0.0028818 k( 97) = ( 0.3947368 0.1823211 0.6123724), wk = 0.0028818 k( 98) = ( 0.3881579 0.1937162 0.6123724), wk = 0.0028818 k( 99) = ( 0.3815789 0.2051113 0.6123724), wk = 0.0028818 k( 100) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028818 k( 101) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028818 k( 102) = ( 0.3683036 0.2126402 0.6014372), wk = 0.0028818 k( 103) = ( 0.3616071 0.2087740 0.5905020), wk = 0.0028818 k( 104) = ( 0.3549107 0.2049078 0.5795668), wk = 0.0028818 k( 105) = ( 0.3482143 0.2010416 0.5686315), wk = 0.0028818 k( 106) = ( 0.3415179 0.1971754 0.5576963), wk = 0.0028818 k( 107) = ( 0.3348214 0.1933092 0.5467611), wk = 0.0028818 k( 108) = ( 0.3281250 0.1894431 0.5358259), wk = 0.0028818 k( 109) = ( 0.3214286 0.1855769 0.5248907), wk = 0.0028818 k( 110) = ( 0.3147321 0.1817107 0.5139554), wk = 0.0028818 k( 111) = ( 0.3080357 0.1778445 0.5030202), wk = 0.0028818 k( 112) = ( 0.3013393 0.1739783 0.4920850), wk = 0.0028818 k( 113) = ( 0.2946429 0.1701121 0.4811498), wk = 0.0028818 k( 114) = ( 0.2879464 0.1662459 0.4702146), wk = 0.0028818 k( 115) = ( 0.2812500 0.1623798 0.4592793), wk = 0.0028818 k( 116) = ( 0.2745536 0.1585136 0.4483441), wk = 0.0028818 k( 117) = ( 0.2678571 0.1546474 0.4374089), wk = 0.0028818 k( 118) = ( 0.2611607 0.1507812 0.4264737), wk = 0.0028818 k( 119) = ( 0.2544643 0.1469150 0.4155384), wk = 0.0028818 k( 120) = ( 0.2477679 0.1430488 0.4046032), wk = 0.0028818 k( 121) = ( 0.2410714 0.1391827 0.3936680), wk = 0.0028818 k( 122) = ( 0.2343750 0.1353165 0.3827328), wk = 0.0028818 k( 123) = ( 0.2276786 0.1314503 0.3717975), wk = 0.0028818 k( 124) = ( 0.2209821 0.1275841 0.3608623), wk = 0.0028818 k( 125) = ( 0.2142857 0.1237179 0.3499271), wk = 0.0028818 k( 126) = ( 0.2075893 0.1198517 0.3389919), wk = 0.0028818 k( 127) = ( 0.2008929 0.1159855 0.3280567), wk = 0.0028818 k( 128) = ( 0.1941964 0.1121194 0.3171214), wk = 0.0028818 k( 129) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0028818 k( 130) = ( 0.1808036 0.1043870 0.2952510), wk = 0.0028818 k( 131) = ( 0.1741071 0.1005208 0.2843158), wk = 0.0028818 k( 132) = ( 0.1674107 0.0966546 0.2733806), wk = 0.0028818 k( 133) = ( 0.1607143 0.0927884 0.2624453), wk = 0.0028818 k( 134) = ( 0.1540179 0.0889223 0.2515101), wk = 0.0028818 k( 135) = ( 0.1473214 0.0850561 0.2405749), wk = 0.0028818 k( 136) = ( 0.1406250 0.0811899 0.2296397), wk = 0.0028818 k( 137) = ( 0.1339286 0.0773237 0.2187044), wk = 0.0028818 k( 138) = ( 0.1272321 0.0734575 0.2077692), wk = 0.0028818 k( 139) = ( 0.1205357 0.0695913 0.1968340), wk = 0.0028818 k( 140) = ( 0.1138393 0.0657251 0.1858988), wk = 0.0028818 k( 141) = ( 0.1071429 0.0618590 0.1749635), wk = 0.0028818 k( 142) = ( 0.1004464 0.0579928 0.1640283), wk = 0.0028818 k( 143) = ( 0.0937500 0.0541266 0.1530931), wk = 0.0028818 k( 144) = ( 0.0870536 0.0502604 0.1421579), wk = 0.0028818 k( 145) = ( 0.0803571 0.0463942 0.1312227), wk = 0.0028818 k( 146) = ( 0.0736607 0.0425280 0.1202874), wk = 0.0028818 k( 147) = ( 0.0669643 0.0386619 0.1093522), wk = 0.0028818 k( 148) = ( 0.0602679 0.0347957 0.0984170), wk = 0.0028818 k( 149) = ( 0.0535714 0.0309295 0.0874818), wk = 0.0028818 k( 150) = ( 0.0468750 0.0270633 0.0765466), wk = 0.0028818 k( 151) = ( 0.0401786 0.0231971 0.0656113), wk = 0.0028818 k( 152) = ( 0.0334821 0.0193309 0.0546761), wk = 0.0028818 k( 153) = ( 0.0267857 0.0154647 0.0437409), wk = 0.0028818 k( 154) = ( 0.0200893 0.0115986 0.0328057), wk = 0.0028818 k( 155) = ( 0.0133929 0.0077324 0.0218704), wk = 0.0028818 k( 156) = ( 0.0066964 0.0038662 0.0109352), wk = 0.0028818 k( 157) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028818 k( 158) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028818 k( 159) = ( 0.0111111 0.0064150 0.0045361), wk = 0.0028818 k( 160) = ( 0.0222222 0.0128300 0.0090722), wk = 0.0028818 k( 161) = ( 0.0333333 0.0192450 0.0136083), wk = 0.0028818 k( 162) = ( 0.0444444 0.0256600 0.0181444), wk = 0.0028818 k( 163) = ( 0.0555556 0.0320750 0.0226805), wk = 0.0028818 k( 164) = ( 0.0666667 0.0384900 0.0272166), wk = 0.0028818 k( 165) = ( 0.0777778 0.0449050 0.0317526), wk = 0.0028818 k( 166) = ( 0.0888889 0.0513200 0.0362887), wk = 0.0028818 k( 167) = ( 0.1000000 0.0577350 0.0408248), wk = 0.0028818 k( 168) = ( 0.1111111 0.0641500 0.0453609), wk = 0.0028818 k( 169) = ( 0.1222222 0.0705650 0.0498970), wk = 0.0028818 k( 170) = ( 0.1333333 0.0769800 0.0544331), wk = 0.0028818 k( 171) = ( 0.1444444 0.0833950 0.0589692), wk = 0.0028818 k( 172) = ( 0.1555556 0.0898100 0.0635053), wk = 0.0028818 k( 173) = ( 0.1666667 0.0962250 0.0680414), wk = 0.0028818 k( 174) = ( 0.1777778 0.1026400 0.0725775), wk = 0.0028818 k( 175) = ( 0.1888889 0.1090551 0.0771136), wk = 0.0028818 k( 176) = ( 0.2000000 0.1154701 0.0816497), wk = 0.0028818 k( 177) = ( 0.2111111 0.1218851 0.0861857), wk = 0.0028818 k( 178) = ( 0.2222222 0.1283001 0.0907218), wk = 0.0028818 k( 179) = ( 0.2333333 0.1347151 0.0952579), wk = 0.0028818 k( 180) = ( 0.2444444 0.1411301 0.0997940), wk = 0.0028818 k( 181) = ( 0.2555556 0.1475451 0.1043301), wk = 0.0028818 k( 182) = ( 0.2666667 0.1539601 0.1088662), wk = 0.0028818 k( 183) = ( 0.2777778 0.1603751 0.1134023), wk = 0.0028818 k( 184) = ( 0.2888889 0.1667901 0.1179384), wk = 0.0028818 k( 185) = ( 0.3000000 0.1732051 0.1224745), wk = 0.0028818 k( 186) = ( 0.3111111 0.1796201 0.1270106), wk = 0.0028818 k( 187) = ( 0.3222222 0.1860351 0.1315467), wk = 0.0028818 k( 188) = ( 0.3333333 0.1924501 0.1360828), wk = 0.0028818 k( 189) = ( 0.3444444 0.1988651 0.1406189), wk = 0.0028818 k( 190) = ( 0.3555556 0.2052801 0.1451549), wk = 0.0028818 k( 191) = ( 0.3666667 0.2116951 0.1496910), wk = 0.0028818 k( 192) = ( 0.3777778 0.2181101 0.1542271), wk = 0.0028818 k( 193) = ( 0.3888889 0.2245251 0.1587632), wk = 0.0028818 k( 194) = ( 0.4000000 0.2309401 0.1632993), wk = 0.0028818 k( 195) = ( 0.4111111 0.2373551 0.1678354), wk = 0.0028818 k( 196) = ( 0.4222222 0.2437701 0.1723715), wk = 0.0028818 k( 197) = ( 0.4333333 0.2501851 0.1769076), wk = 0.0028818 k( 198) = ( 0.4444444 0.2566001 0.1814437), wk = 0.0028818 k( 199) = ( 0.4555556 0.2630151 0.1859798), wk = 0.0028818 k( 200) = ( 0.4666667 0.2694301 0.1905159), wk = 0.0028818 k( 201) = ( 0.4777778 0.2758451 0.1950520), wk = 0.0028818 k( 202) = ( 0.4888889 0.2822601 0.1995881), wk = 0.0028818 k( 203) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028818 k( 204) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028818 k( 205) = ( 0.5039062 0.2773988 0.2105030), wk = 0.0028818 k( 206) = ( 0.5078125 0.2661224 0.2168819), wk = 0.0028818 k( 207) = ( 0.5117188 0.2548460 0.2232608), wk = 0.0028818 k( 208) = ( 0.5156250 0.2435696 0.2296397), wk = 0.0028818 k( 209) = ( 0.5195312 0.2322933 0.2360185), wk = 0.0028818 k( 210) = ( 0.5234375 0.2210169 0.2423974), wk = 0.0028818 k( 211) = ( 0.5273438 0.2097405 0.2487763), wk = 0.0028818 k( 212) = ( 0.5312500 0.1984642 0.2551552), wk = 0.0028818 k( 213) = ( 0.5351562 0.1871878 0.2615341), wk = 0.0028818 k( 214) = ( 0.5390625 0.1759114 0.2679129), wk = 0.0028818 k( 215) = ( 0.5429688 0.1646350 0.2742918), wk = 0.0028818 k( 216) = ( 0.5468750 0.1533587 0.2806707), wk = 0.0028818 k( 217) = ( 0.5507812 0.1420823 0.2870496), wk = 0.0028818 k( 218) = ( 0.5546875 0.1308059 0.2934285), wk = 0.0028818 k( 219) = ( 0.5585938 0.1195295 0.2998073), wk = 0.0028818 k( 220) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0028818 k( 221) = ( 0.5664062 0.0969768 0.3125651), wk = 0.0028818 k( 222) = ( 0.5703125 0.0857004 0.3189440), wk = 0.0028818 k( 223) = ( 0.5742188 0.0744241 0.3253229), wk = 0.0028818 k( 224) = ( 0.5781250 0.0631477 0.3317017), wk = 0.0028818 k( 225) = ( 0.5820312 0.0518713 0.3380806), wk = 0.0028818 k( 226) = ( 0.5859375 0.0405949 0.3444595), wk = 0.0028818 k( 227) = ( 0.5898438 0.0293186 0.3508384), wk = 0.0028818 k( 228) = ( 0.5937500 0.0180422 0.3572173), wk = 0.0028818 k( 229) = ( 0.5976562 0.0067658 0.3635961), wk = 0.0028818 k( 230) = ( 0.6015625 -0.0045105 0.3699750), wk = 0.0028818 k( 231) = ( 0.6054688 -0.0157869 0.3763539), wk = 0.0028818 k( 232) = ( 0.6093750 -0.0270633 0.3827328), wk = 0.0028818 k( 233) = ( 0.6132812 -0.0383397 0.3891117), wk = 0.0028818 k( 234) = ( 0.6171875 -0.0496160 0.3954905), wk = 0.0028818 k( 235) = ( 0.6210938 -0.0608924 0.4018694), wk = 0.0028818 k( 236) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028818 k( 237) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028818 k( 238) = ( 0.6184211 -0.0683704 0.4189917), wk = 0.0028818 k( 239) = ( 0.6118421 -0.0645721 0.4297350), wk = 0.0028818 k( 240) = ( 0.6052632 -0.0607737 0.4404784), wk = 0.0028818 k( 241) = ( 0.5986842 -0.0569754 0.4512218), wk = 0.0028818 k( 242) = ( 0.5921053 -0.0531770 0.4619652), wk = 0.0028818 k( 243) = ( 0.5855263 -0.0493786 0.4727085), wk = 0.0028818 k( 244) = ( 0.5789474 -0.0455803 0.4834519), wk = 0.0028818 k( 245) = ( 0.5723684 -0.0417819 0.4941953), wk = 0.0028818 k( 246) = ( 0.5657895 -0.0379836 0.5049387), wk = 0.0028818 k( 247) = ( 0.5592105 -0.0341852 0.5156820), wk = 0.0028818 k( 248) = ( 0.5526316 -0.0303869 0.5264254), wk = 0.0028818 k( 249) = ( 0.5460526 -0.0265885 0.5371688), wk = 0.0028818 k( 250) = ( 0.5394737 -0.0227901 0.5479122), wk = 0.0028818 k( 251) = ( 0.5328947 -0.0189918 0.5586556), wk = 0.0028818 k( 252) = ( 0.5263158 -0.0151934 0.5693989), wk = 0.0028818 k( 253) = ( 0.5197368 -0.0113951 0.5801423), wk = 0.0028818 k( 254) = ( 0.5131579 -0.0075967 0.5908857), wk = 0.0028818 k( 255) = ( 0.5065789 -0.0037984 0.6016291), wk = 0.0028818 k( 256) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0028818 k( 257) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0028818 k( 258) = ( 0.5000000 0.0078020 0.6013387), wk = 0.0028818 k( 259) = ( 0.5000000 0.0156041 0.5903050), wk = 0.0028818 k( 260) = ( 0.5000000 0.0234061 0.5792712), wk = 0.0028818 k( 261) = ( 0.5000000 0.0312081 0.5682375), wk = 0.0028818 k( 262) = ( 0.5000000 0.0390101 0.5572038), wk = 0.0028818 k( 263) = ( 0.5000000 0.0468122 0.5461700), wk = 0.0028818 k( 264) = ( 0.5000000 0.0546142 0.5351363), wk = 0.0028818 k( 265) = ( 0.5000000 0.0624162 0.5241025), wk = 0.0028818 k( 266) = ( 0.5000000 0.0702183 0.5130688), wk = 0.0028818 k( 267) = ( 0.5000000 0.0780203 0.5020351), wk = 0.0028818 k( 268) = ( 0.5000000 0.0858223 0.4910013), wk = 0.0028818 k( 269) = ( 0.5000000 0.0936244 0.4799676), wk = 0.0028818 k( 270) = ( 0.5000000 0.1014264 0.4689338), wk = 0.0028818 k( 271) = ( 0.5000000 0.1092284 0.4579001), wk = 0.0028818 k( 272) = ( 0.5000000 0.1170305 0.4468664), wk = 0.0028818 k( 273) = ( 0.5000000 0.1248325 0.4358326), wk = 0.0028818 k( 274) = ( 0.5000000 0.1326345 0.4247989), wk = 0.0028818 k( 275) = ( 0.5000000 0.1404366 0.4137652), wk = 0.0028818 k( 276) = ( 0.5000000 0.1482386 0.4027314), wk = 0.0028818 k( 277) = ( 0.5000000 0.1560406 0.3916977), wk = 0.0028818 k( 278) = ( 0.5000000 0.1638426 0.3806639), wk = 0.0028818 k( 279) = ( 0.5000000 0.1716447 0.3696302), wk = 0.0028818 k( 280) = ( 0.5000000 0.1794467 0.3585965), wk = 0.0028818 k( 281) = ( 0.5000000 0.1872487 0.3475627), wk = 0.0028818 k( 282) = ( 0.5000000 0.1950508 0.3365290), wk = 0.0028818 k( 283) = ( 0.5000000 0.2028528 0.3254953), wk = 0.0028818 k( 284) = ( 0.5000000 0.2106548 0.3144615), wk = 0.0028818 k( 285) = ( 0.5000000 0.2184569 0.3034278), wk = 0.0028818 k( 286) = ( 0.5000000 0.2262589 0.2923940), wk = 0.0028818 k( 287) = ( 0.5000000 0.2340609 0.2813603), wk = 0.0028818 k( 288) = ( 0.5000000 0.2418630 0.2703266), wk = 0.0028818 k( 289) = ( 0.5000000 0.2496650 0.2592928), wk = 0.0028818 k( 290) = ( 0.5000000 0.2574670 0.2482591), wk = 0.0028818 k( 291) = ( 0.5000000 0.2652690 0.2372254), wk = 0.0028818 k( 292) = ( 0.5000000 0.2730711 0.2261916), wk = 0.0028818 k( 293) = ( 0.5000000 0.2808731 0.2151579), wk = 0.0028818 k( 294) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028818 k( 295) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028818 k( 296) = ( 0.4960938 0.2864199 0.2168819), wk = 0.0028818 k( 297) = ( 0.4921875 0.2841646 0.2296397), wk = 0.0028818 k( 298) = ( 0.4882812 0.2819093 0.2423974), wk = 0.0028818 k( 299) = ( 0.4843750 0.2796540 0.2551552), wk = 0.0028818 k( 300) = ( 0.4804688 0.2773988 0.2679129), wk = 0.0028818 k( 301) = ( 0.4765625 0.2751435 0.2806707), wk = 0.0028818 k( 302) = ( 0.4726562 0.2728882 0.2934285), wk = 0.0028818 k( 303) = ( 0.4687500 0.2706329 0.3061862), wk = 0.0028818 k( 304) = ( 0.4648438 0.2683777 0.3189440), wk = 0.0028818 k( 305) = ( 0.4609375 0.2661224 0.3317017), wk = 0.0028818 k( 306) = ( 0.4570312 0.2638671 0.3444595), wk = 0.0028818 k( 307) = ( 0.4531250 0.2616118 0.3572173), wk = 0.0028818 k( 308) = ( 0.4492188 0.2593566 0.3699750), wk = 0.0028818 k( 309) = ( 0.4453125 0.2571013 0.3827328), wk = 0.0028818 k( 310) = ( 0.4414062 0.2548460 0.3954905), wk = 0.0028818 k( 311) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0028818 k( 312) = ( 0.4335938 0.2503355 0.4210060), wk = 0.0028818 k( 313) = ( 0.4296875 0.2480802 0.4337638), wk = 0.0028818 k( 314) = ( 0.4257812 0.2458249 0.4465216), wk = 0.0028818 k( 315) = ( 0.4218750 0.2435696 0.4592793), wk = 0.0028818 k( 316) = ( 0.4179688 0.2413144 0.4720371), wk = 0.0028818 k( 317) = ( 0.4140625 0.2390591 0.4847948), wk = 0.0028818 k( 318) = ( 0.4101562 0.2368038 0.4975526), wk = 0.0028818 k( 319) = ( 0.4062500 0.2345485 0.5103104), wk = 0.0028818 k( 320) = ( 0.4023438 0.2322933 0.5230681), wk = 0.0028818 k( 321) = ( 0.3984375 0.2300380 0.5358259), wk = 0.0028818 k( 322) = ( 0.3945312 0.2277827 0.5485836), wk = 0.0028818 k( 323) = ( 0.3906250 0.2255274 0.5613414), wk = 0.0028818 k( 324) = ( 0.3867188 0.2232722 0.5740992), wk = 0.0028818 k( 325) = ( 0.3828125 0.2210169 0.5868569), wk = 0.0028818 k( 326) = ( 0.3789062 0.2187616 0.5996147), wk = 0.0028818 k( 327) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028818 k( 328) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028818 k( 329) = ( 0.6184211 -0.0835638 0.4082483), wk = 0.0028818 k( 330) = ( 0.6118421 -0.0949589 0.4082483), wk = 0.0028818 k( 331) = ( 0.6052632 -0.1063540 0.4082483), wk = 0.0028818 k( 332) = ( 0.5986842 -0.1177491 0.4082483), wk = 0.0028818 k( 333) = ( 0.5921053 -0.1291441 0.4082483), wk = 0.0028818 k( 334) = ( 0.5855263 -0.1405392 0.4082483), wk = 0.0028818 k( 335) = ( 0.5789474 -0.1519343 0.4082483), wk = 0.0028818 k( 336) = ( 0.5723684 -0.1633294 0.4082483), wk = 0.0028818 k( 337) = ( 0.5657895 -0.1747244 0.4082483), wk = 0.0028818 k( 338) = ( 0.5592105 -0.1861195 0.4082483), wk = 0.0028818 k( 339) = ( 0.5526316 -0.1975146 0.4082483), wk = 0.0028818 k( 340) = ( 0.5460526 -0.2089096 0.4082483), wk = 0.0028818 k( 341) = ( 0.5394737 -0.2203047 0.4082483), wk = 0.0028818 k( 342) = ( 0.5328947 -0.2316998 0.4082483), wk = 0.0028818 k( 343) = ( 0.5263158 -0.2430948 0.4082483), wk = 0.0028818 k( 344) = ( 0.5197368 -0.2544899 0.4082483), wk = 0.0028818 k( 345) = ( 0.5131579 -0.2658850 0.4082483), wk = 0.0028818 k( 346) = ( 0.5065789 -0.2772801 0.4082483), wk = 0.0028818 k( 347) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028818 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028818 k( 2) = ( 0.0096154 0.0000000 0.0096154), wk = 0.0028818 k( 3) = ( 0.0192308 0.0000000 0.0192308), wk = 0.0028818 k( 4) = ( 0.0288462 0.0000000 0.0288462), wk = 0.0028818 k( 5) = ( 0.0384615 0.0000000 0.0384615), wk = 0.0028818 k( 6) = ( 0.0480769 0.0000000 0.0480769), wk = 0.0028818 k( 7) = ( 0.0576923 0.0000000 0.0576923), wk = 0.0028818 k( 8) = ( 0.0673077 0.0000000 0.0673077), wk = 0.0028818 k( 9) = ( 0.0769231 0.0000000 0.0769231), wk = 0.0028818 k( 10) = ( 0.0865385 0.0000000 0.0865385), wk = 0.0028818 k( 11) = ( 0.0961538 0.0000000 0.0961538), wk = 0.0028818 k( 12) = ( 0.1057692 0.0000000 0.1057692), wk = 0.0028818 k( 13) = ( 0.1153846 0.0000000 0.1153846), wk = 0.0028818 k( 14) = ( 0.1250000 0.0000000 0.1250000), wk = 0.0028818 k( 15) = ( 0.1346154 0.0000000 0.1346154), wk = 0.0028818 k( 16) = ( 0.1442308 0.0000000 0.1442308), wk = 0.0028818 k( 17) = ( 0.1538461 0.0000000 0.1538461), wk = 0.0028818 k( 18) = ( 0.1634615 0.0000000 0.1634615), wk = 0.0028818 k( 19) = ( 0.1730769 0.0000000 0.1730769), wk = 0.0028818 k( 20) = ( 0.1826923 0.0000000 0.1826923), wk = 0.0028818 k( 21) = ( 0.1923077 0.0000000 0.1923077), wk = 0.0028818 k( 22) = ( 0.2019231 0.0000000 0.2019231), wk = 0.0028818 k( 23) = ( 0.2115385 0.0000000 0.2115385), wk = 0.0028818 k( 24) = ( 0.2211539 0.0000000 0.2211539), wk = 0.0028818 k( 25) = ( 0.2307692 0.0000000 0.2307692), wk = 0.0028818 k( 26) = ( 0.2403846 0.0000000 0.2403846), wk = 0.0028818 k( 27) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0028818 k( 28) = ( 0.2596154 0.0000000 0.2596154), wk = 0.0028818 k( 29) = ( 0.2692308 0.0000000 0.2692308), wk = 0.0028818 k( 30) = ( 0.2788462 0.0000000 0.2788462), wk = 0.0028818 k( 31) = ( 0.2884615 0.0000000 0.2884615), wk = 0.0028818 k( 32) = ( 0.2980769 0.0000000 0.2980769), wk = 0.0028818 k( 33) = ( 0.3076923 0.0000000 0.3076923), wk = 0.0028818 k( 34) = ( 0.3173077 0.0000000 0.3173077), wk = 0.0028818 k( 35) = ( 0.3269231 0.0000000 0.3269231), wk = 0.0028818 k( 36) = ( 0.3365385 0.0000000 0.3365385), wk = 0.0028818 k( 37) = ( 0.3461538 0.0000000 0.3461538), wk = 0.0028818 k( 38) = ( 0.3557692 0.0000000 0.3557692), wk = 0.0028818 k( 39) = ( 0.3653846 0.0000000 0.3653846), wk = 0.0028818 k( 40) = ( 0.3750000 0.0000000 0.3750000), wk = 0.0028818 k( 41) = ( 0.3846154 0.0000000 0.3846154), wk = 0.0028818 k( 42) = ( 0.3942308 0.0000000 0.3942308), wk = 0.0028818 k( 43) = ( 0.4038462 0.0000000 0.4038462), wk = 0.0028818 k( 44) = ( 0.4134615 0.0000000 0.4134615), wk = 0.0028818 k( 45) = ( 0.4230769 0.0000000 0.4230769), wk = 0.0028818 k( 46) = ( 0.4326923 0.0000000 0.4326923), wk = 0.0028818 k( 47) = ( 0.4423077 0.0000000 0.4423077), wk = 0.0028818 k( 48) = ( 0.4519231 0.0000000 0.4519231), wk = 0.0028818 k( 49) = ( 0.4615385 0.0000000 0.4615385), wk = 0.0028818 k( 50) = ( 0.4711538 0.0000000 0.4711538), wk = 0.0028818 k( 51) = ( 0.4807692 0.0000000 0.4807692), wk = 0.0028818 k( 52) = ( 0.4903846 0.0000000 0.4903846), wk = 0.0028818 k( 53) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028818 k( 54) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028818 k( 55) = ( 0.5000000 0.0096154 0.5096154), wk = 0.0028818 k( 56) = ( 0.5000000 0.0192308 0.5192308), wk = 0.0028818 k( 57) = ( 0.5000000 0.0288462 0.5288462), wk = 0.0028818 k( 58) = ( 0.5000000 0.0384615 0.5384615), wk = 0.0028818 k( 59) = ( 0.5000000 0.0480769 0.5480769), wk = 0.0028818 k( 60) = ( 0.5000000 0.0576923 0.5576923), wk = 0.0028818 k( 61) = ( 0.5000000 0.0673077 0.5673077), wk = 0.0028818 k( 62) = ( 0.5000000 0.0769231 0.5769231), wk = 0.0028818 k( 63) = ( 0.5000000 0.0865385 0.5865385), wk = 0.0028818 k( 64) = ( 0.5000000 0.0961539 0.5961538), wk = 0.0028818 k( 65) = ( 0.5000000 0.1057692 0.6057692), wk = 0.0028818 k( 66) = ( 0.5000000 0.1153846 0.6153846), wk = 0.0028818 k( 67) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0028818 k( 68) = ( 0.5000000 0.1346154 0.6346154), wk = 0.0028818 k( 69) = ( 0.5000000 0.1442308 0.6442308), wk = 0.0028818 k( 70) = ( 0.5000000 0.1538462 0.6538462), wk = 0.0028818 k( 71) = ( 0.5000000 0.1634615 0.6634615), wk = 0.0028818 k( 72) = ( 0.5000000 0.1730769 0.6730769), wk = 0.0028818 k( 73) = ( 0.5000000 0.1826923 0.6826923), wk = 0.0028818 k( 74) = ( 0.5000000 0.1923077 0.6923077), wk = 0.0028818 k( 75) = ( 0.5000000 0.2019231 0.7019231), wk = 0.0028818 k( 76) = ( 0.5000000 0.2115385 0.7115385), wk = 0.0028818 k( 77) = ( 0.5000000 0.2211539 0.7211538), wk = 0.0028818 k( 78) = ( 0.5000000 0.2307692 0.7307692), wk = 0.0028818 k( 79) = ( 0.5000000 0.2403846 0.7403846), wk = 0.0028818 k( 80) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028818 k( 81) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028818 k( 82) = ( 0.4934211 0.2565789 0.7500000), wk = 0.0028818 k( 83) = ( 0.4868421 0.2631579 0.7500000), wk = 0.0028818 k( 84) = ( 0.4802632 0.2697368 0.7500000), wk = 0.0028818 k( 85) = ( 0.4736842 0.2763158 0.7500000), wk = 0.0028818 k( 86) = ( 0.4671053 0.2828947 0.7500000), wk = 0.0028818 k( 87) = ( 0.4605263 0.2894737 0.7500000), wk = 0.0028818 k( 88) = ( 0.4539474 0.2960526 0.7500000), wk = 0.0028818 k( 89) = ( 0.4473684 0.3026316 0.7500000), wk = 0.0028818 k( 90) = ( 0.4407895 0.3092105 0.7500000), wk = 0.0028818 k( 91) = ( 0.4342105 0.3157895 0.7500000), wk = 0.0028818 k( 92) = ( 0.4276316 0.3223684 0.7500000), wk = 0.0028818 k( 93) = ( 0.4210526 0.3289474 0.7500000), wk = 0.0028818 k( 94) = ( 0.4144737 0.3355263 0.7500000), wk = 0.0028818 k( 95) = ( 0.4078947 0.3421053 0.7500000), wk = 0.0028818 k( 96) = ( 0.4013158 0.3486842 0.7500000), wk = 0.0028818 k( 97) = ( 0.3947368 0.3552632 0.7500000), wk = 0.0028818 k( 98) = ( 0.3881579 0.3618421 0.7500000), wk = 0.0028818 k( 99) = ( 0.3815789 0.3684211 0.7500000), wk = 0.0028818 k( 100) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028818 k( 101) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028818 k( 102) = ( 0.3683036 0.3683036 0.7366071), wk = 0.0028818 k( 103) = ( 0.3616071 0.3616071 0.7232143), wk = 0.0028818 k( 104) = ( 0.3549107 0.3549107 0.7098214), wk = 0.0028818 k( 105) = ( 0.3482143 0.3482143 0.6964286), wk = 0.0028818 k( 106) = ( 0.3415179 0.3415179 0.6830357), wk = 0.0028818 k( 107) = ( 0.3348214 0.3348214 0.6696429), wk = 0.0028818 k( 108) = ( 0.3281250 0.3281250 0.6562500), wk = 0.0028818 k( 109) = ( 0.3214286 0.3214286 0.6428571), wk = 0.0028818 k( 110) = ( 0.3147321 0.3147321 0.6294643), wk = 0.0028818 k( 111) = ( 0.3080357 0.3080357 0.6160714), wk = 0.0028818 k( 112) = ( 0.3013393 0.3013393 0.6026786), wk = 0.0028818 k( 113) = ( 0.2946429 0.2946429 0.5892857), wk = 0.0028818 k( 114) = ( 0.2879464 0.2879464 0.5758929), wk = 0.0028818 k( 115) = ( 0.2812500 0.2812500 0.5625000), wk = 0.0028818 k( 116) = ( 0.2745536 0.2745536 0.5491071), wk = 0.0028818 k( 117) = ( 0.2678571 0.2678571 0.5357143), wk = 0.0028818 k( 118) = ( 0.2611607 0.2611607 0.5223214), wk = 0.0028818 k( 119) = ( 0.2544643 0.2544643 0.5089286), wk = 0.0028818 k( 120) = ( 0.2477679 0.2477679 0.4955357), wk = 0.0028818 k( 121) = ( 0.2410714 0.2410714 0.4821429), wk = 0.0028818 k( 122) = ( 0.2343750 0.2343750 0.4687500), wk = 0.0028818 k( 123) = ( 0.2276786 0.2276786 0.4553571), wk = 0.0028818 k( 124) = ( 0.2209821 0.2209821 0.4419643), wk = 0.0028818 k( 125) = ( 0.2142857 0.2142857 0.4285714), wk = 0.0028818 k( 126) = ( 0.2075893 0.2075893 0.4151786), wk = 0.0028818 k( 127) = ( 0.2008929 0.2008929 0.4017857), wk = 0.0028818 k( 128) = ( 0.1941964 0.1941964 0.3883929), wk = 0.0028818 k( 129) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0028818 k( 130) = ( 0.1808036 0.1808036 0.3616071), wk = 0.0028818 k( 131) = ( 0.1741071 0.1741071 0.3482143), wk = 0.0028818 k( 132) = ( 0.1674107 0.1674107 0.3348214), wk = 0.0028818 k( 133) = ( 0.1607143 0.1607143 0.3214286), wk = 0.0028818 k( 134) = ( 0.1540179 0.1540179 0.3080357), wk = 0.0028818 k( 135) = ( 0.1473214 0.1473214 0.2946429), wk = 0.0028818 k( 136) = ( 0.1406250 0.1406250 0.2812500), wk = 0.0028818 k( 137) = ( 0.1339286 0.1339286 0.2678571), wk = 0.0028818 k( 138) = ( 0.1272321 0.1272321 0.2544643), wk = 0.0028818 k( 139) = ( 0.1205357 0.1205357 0.2410714), wk = 0.0028818 k( 140) = ( 0.1138393 0.1138393 0.2276786), wk = 0.0028818 k( 141) = ( 0.1071429 0.1071429 0.2142857), wk = 0.0028818 k( 142) = ( 0.1004464 0.1004464 0.2008929), wk = 0.0028818 k( 143) = ( 0.0937500 0.0937500 0.1875000), wk = 0.0028818 k( 144) = ( 0.0870536 0.0870536 0.1741071), wk = 0.0028818 k( 145) = ( 0.0803571 0.0803571 0.1607143), wk = 0.0028818 k( 146) = ( 0.0736607 0.0736607 0.1473214), wk = 0.0028818 k( 147) = ( 0.0669643 0.0669643 0.1339286), wk = 0.0028818 k( 148) = ( 0.0602679 0.0602679 0.1205357), wk = 0.0028818 k( 149) = ( 0.0535714 0.0535714 0.1071429), wk = 0.0028818 k( 150) = ( 0.0468750 0.0468750 0.0937500), wk = 0.0028818 k( 151) = ( 0.0401786 0.0401786 0.0803571), wk = 0.0028818 k( 152) = ( 0.0334821 0.0334821 0.0669643), wk = 0.0028818 k( 153) = ( 0.0267857 0.0267857 0.0535714), wk = 0.0028818 k( 154) = ( 0.0200893 0.0200893 0.0401786), wk = 0.0028818 k( 155) = ( 0.0133929 0.0133929 0.0267857), wk = 0.0028818 k( 156) = ( 0.0066964 0.0066964 0.0133929), wk = 0.0028818 k( 157) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028818 k( 158) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028818 k( 159) = ( 0.0111111 0.0111111 0.0111111), wk = 0.0028818 k( 160) = ( 0.0222222 0.0222222 0.0222222), wk = 0.0028818 k( 161) = ( 0.0333333 0.0333333 0.0333333), wk = 0.0028818 k( 162) = ( 0.0444444 0.0444444 0.0444444), wk = 0.0028818 k( 163) = ( 0.0555556 0.0555556 0.0555556), wk = 0.0028818 k( 164) = ( 0.0666667 0.0666667 0.0666667), wk = 0.0028818 k( 165) = ( 0.0777778 0.0777778 0.0777778), wk = 0.0028818 k( 166) = ( 0.0888889 0.0888889 0.0888889), wk = 0.0028818 k( 167) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0028818 k( 168) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0028818 k( 169) = ( 0.1222222 0.1222222 0.1222222), wk = 0.0028818 k( 170) = ( 0.1333333 0.1333333 0.1333333), wk = 0.0028818 k( 171) = ( 0.1444444 0.1444444 0.1444444), wk = 0.0028818 k( 172) = ( 0.1555556 0.1555556 0.1555556), wk = 0.0028818 k( 173) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0028818 k( 174) = ( 0.1777778 0.1777778 0.1777778), wk = 0.0028818 k( 175) = ( 0.1888889 0.1888889 0.1888889), wk = 0.0028818 k( 176) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0028818 k( 177) = ( 0.2111111 0.2111111 0.2111111), wk = 0.0028818 k( 178) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0028818 k( 179) = ( 0.2333333 0.2333333 0.2333333), wk = 0.0028818 k( 180) = ( 0.2444444 0.2444444 0.2444444), wk = 0.0028818 k( 181) = ( 0.2555556 0.2555556 0.2555556), wk = 0.0028818 k( 182) = ( 0.2666667 0.2666667 0.2666667), wk = 0.0028818 k( 183) = ( 0.2777778 0.2777778 0.2777778), wk = 0.0028818 k( 184) = ( 0.2888889 0.2888889 0.2888889), wk = 0.0028818 k( 185) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0028818 k( 186) = ( 0.3111111 0.3111111 0.3111111), wk = 0.0028818 k( 187) = ( 0.3222222 0.3222222 0.3222222), wk = 0.0028818 k( 188) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0028818 k( 189) = ( 0.3444444 0.3444444 0.3444444), wk = 0.0028818 k( 190) = ( 0.3555556 0.3555556 0.3555556), wk = 0.0028818 k( 191) = ( 0.3666667 0.3666667 0.3666667), wk = 0.0028818 k( 192) = ( 0.3777778 0.3777778 0.3777778), wk = 0.0028818 k( 193) = ( 0.3888889 0.3888889 0.3888889), wk = 0.0028818 k( 194) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0028818 k( 195) = ( 0.4111111 0.4111111 0.4111111), wk = 0.0028818 k( 196) = ( 0.4222222 0.4222222 0.4222222), wk = 0.0028818 k( 197) = ( 0.4333333 0.4333333 0.4333333), wk = 0.0028818 k( 198) = ( 0.4444444 0.4444444 0.4444444), wk = 0.0028818 k( 199) = ( 0.4555556 0.4555556 0.4555556), wk = 0.0028818 k( 200) = ( 0.4666667 0.4666667 0.4666667), wk = 0.0028818 k( 201) = ( 0.4777778 0.4777778 0.4777778), wk = 0.0028818 k( 202) = ( 0.4888889 0.4888889 0.4888889), wk = 0.0028818 k( 203) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028818 k( 204) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028818 k( 205) = ( 0.5039062 0.4921875 0.5039062), wk = 0.0028818 k( 206) = ( 0.5078125 0.4843750 0.5078125), wk = 0.0028818 k( 207) = ( 0.5117188 0.4765625 0.5117188), wk = 0.0028818 k( 208) = ( 0.5156250 0.4687500 0.5156250), wk = 0.0028818 k( 209) = ( 0.5195312 0.4609375 0.5195312), wk = 0.0028818 k( 210) = ( 0.5234375 0.4531250 0.5234375), wk = 0.0028818 k( 211) = ( 0.5273438 0.4453125 0.5273438), wk = 0.0028818 k( 212) = ( 0.5312500 0.4375000 0.5312500), wk = 0.0028818 k( 213) = ( 0.5351562 0.4296875 0.5351562), wk = 0.0028818 k( 214) = ( 0.5390625 0.4218750 0.5390625), wk = 0.0028818 k( 215) = ( 0.5429688 0.4140625 0.5429688), wk = 0.0028818 k( 216) = ( 0.5468750 0.4062500 0.5468750), wk = 0.0028818 k( 217) = ( 0.5507812 0.3984375 0.5507812), wk = 0.0028818 k( 218) = ( 0.5546875 0.3906250 0.5546875), wk = 0.0028818 k( 219) = ( 0.5585938 0.3828125 0.5585938), wk = 0.0028818 k( 220) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0028818 k( 221) = ( 0.5664062 0.3671875 0.5664062), wk = 0.0028818 k( 222) = ( 0.5703125 0.3593750 0.5703125), wk = 0.0028818 k( 223) = ( 0.5742188 0.3515625 0.5742188), wk = 0.0028818 k( 224) = ( 0.5781250 0.3437500 0.5781250), wk = 0.0028818 k( 225) = ( 0.5820312 0.3359375 0.5820312), wk = 0.0028818 k( 226) = ( 0.5859375 0.3281250 0.5859375), wk = 0.0028818 k( 227) = ( 0.5898438 0.3203125 0.5898438), wk = 0.0028818 k( 228) = ( 0.5937500 0.3125000 0.5937500), wk = 0.0028818 k( 229) = ( 0.5976562 0.3046875 0.5976562), wk = 0.0028818 k( 230) = ( 0.6015625 0.2968750 0.6015625), wk = 0.0028818 k( 231) = ( 0.6054688 0.2890625 0.6054688), wk = 0.0028818 k( 232) = ( 0.6093750 0.2812500 0.6093750), wk = 0.0028818 k( 233) = ( 0.6132812 0.2734375 0.6132812), wk = 0.0028818 k( 234) = ( 0.6171875 0.2656250 0.6171875), wk = 0.0028818 k( 235) = ( 0.6210938 0.2578125 0.6210938), wk = 0.0028818 k( 236) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028818 k( 237) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028818 k( 238) = ( 0.6184211 0.2500000 0.6315789), wk = 0.0028818 k( 239) = ( 0.6118421 0.2500000 0.6381579), wk = 0.0028818 k( 240) = ( 0.6052632 0.2500000 0.6447368), wk = 0.0028818 k( 241) = ( 0.5986842 0.2500000 0.6513158), wk = 0.0028818 k( 242) = ( 0.5921053 0.2500000 0.6578947), wk = 0.0028818 k( 243) = ( 0.5855263 0.2500000 0.6644737), wk = 0.0028818 k( 244) = ( 0.5789474 0.2500000 0.6710526), wk = 0.0028818 k( 245) = ( 0.5723684 0.2500000 0.6776316), wk = 0.0028818 k( 246) = ( 0.5657895 0.2500000 0.6842105), wk = 0.0028818 k( 247) = ( 0.5592105 0.2500000 0.6907895), wk = 0.0028818 k( 248) = ( 0.5526316 0.2500000 0.6973684), wk = 0.0028818 k( 249) = ( 0.5460526 0.2500000 0.7039474), wk = 0.0028818 k( 250) = ( 0.5394737 0.2500000 0.7105263), wk = 0.0028818 k( 251) = ( 0.5328947 0.2500000 0.7171053), wk = 0.0028818 k( 252) = ( 0.5263158 0.2500000 0.7236842), wk = 0.0028818 k( 253) = ( 0.5197368 0.2500000 0.7302632), wk = 0.0028818 k( 254) = ( 0.5131579 0.2500000 0.7368421), wk = 0.0028818 k( 255) = ( 0.5065789 0.2500000 0.7434211), wk = 0.0028818 k( 256) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028818 k( 257) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028818 k( 258) = ( 0.5000000 0.2567568 0.7432432), wk = 0.0028818 k( 259) = ( 0.5000000 0.2635135 0.7364865), wk = 0.0028818 k( 260) = ( 0.5000000 0.2702703 0.7297297), wk = 0.0028818 k( 261) = ( 0.5000000 0.2770270 0.7229730), wk = 0.0028818 k( 262) = ( 0.5000000 0.2837838 0.7162162), wk = 0.0028818 k( 263) = ( 0.5000000 0.2905405 0.7094595), wk = 0.0028818 k( 264) = ( 0.5000000 0.2972973 0.7027027), wk = 0.0028818 k( 265) = ( 0.5000000 0.3040541 0.6959460), wk = 0.0028818 k( 266) = ( 0.5000000 0.3108108 0.6891892), wk = 0.0028818 k( 267) = ( 0.5000000 0.3175676 0.6824324), wk = 0.0028818 k( 268) = ( 0.5000000 0.3243243 0.6756757), wk = 0.0028818 k( 269) = ( 0.5000000 0.3310811 0.6689189), wk = 0.0028818 k( 270) = ( 0.5000000 0.3378378 0.6621622), wk = 0.0028818 k( 271) = ( 0.5000000 0.3445946 0.6554054), wk = 0.0028818 k( 272) = ( 0.5000000 0.3513514 0.6486487), wk = 0.0028818 k( 273) = ( 0.5000000 0.3581081 0.6418919), wk = 0.0028818 k( 274) = ( 0.5000000 0.3648649 0.6351351), wk = 0.0028818 k( 275) = ( 0.5000000 0.3716216 0.6283784), wk = 0.0028818 k( 276) = ( 0.5000000 0.3783784 0.6216216), wk = 0.0028818 k( 277) = ( 0.5000000 0.3851351 0.6148649), wk = 0.0028818 k( 278) = ( 0.5000000 0.3918919 0.6081081), wk = 0.0028818 k( 279) = ( 0.5000000 0.3986486 0.6013513), wk = 0.0028818 k( 280) = ( 0.5000000 0.4054054 0.5945946), wk = 0.0028818 k( 281) = ( 0.5000000 0.4121622 0.5878378), wk = 0.0028818 k( 282) = ( 0.5000000 0.4189189 0.5810811), wk = 0.0028818 k( 283) = ( 0.5000000 0.4256757 0.5743243), wk = 0.0028818 k( 284) = ( 0.5000000 0.4324324 0.5675676), wk = 0.0028818 k( 285) = ( 0.5000000 0.4391892 0.5608108), wk = 0.0028818 k( 286) = ( 0.5000000 0.4459459 0.5540540), wk = 0.0028818 k( 287) = ( 0.5000000 0.4527027 0.5472973), wk = 0.0028818 k( 288) = ( 0.5000000 0.4594595 0.5405405), wk = 0.0028818 k( 289) = ( 0.5000000 0.4662162 0.5337838), wk = 0.0028818 k( 290) = ( 0.5000000 0.4729730 0.5270270), wk = 0.0028818 k( 291) = ( 0.5000000 0.4797297 0.5202703), wk = 0.0028818 k( 292) = ( 0.5000000 0.4864865 0.5135135), wk = 0.0028818 k( 293) = ( 0.5000000 0.4932432 0.5067568), wk = 0.0028818 k( 294) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028818 k( 295) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028818 k( 296) = ( 0.4960938 0.4960938 0.5078125), wk = 0.0028818 k( 297) = ( 0.4921875 0.4921875 0.5156250), wk = 0.0028818 k( 298) = ( 0.4882812 0.4882812 0.5234375), wk = 0.0028818 k( 299) = ( 0.4843750 0.4843750 0.5312500), wk = 0.0028818 k( 300) = ( 0.4804688 0.4804688 0.5390625), wk = 0.0028818 k( 301) = ( 0.4765625 0.4765625 0.5468750), wk = 0.0028818 k( 302) = ( 0.4726562 0.4726562 0.5546875), wk = 0.0028818 k( 303) = ( 0.4687500 0.4687500 0.5625000), wk = 0.0028818 k( 304) = ( 0.4648438 0.4648438 0.5703125), wk = 0.0028818 k( 305) = ( 0.4609375 0.4609375 0.5781250), wk = 0.0028818 k( 306) = ( 0.4570312 0.4570313 0.5859375), wk = 0.0028818 k( 307) = ( 0.4531250 0.4531250 0.5937500), wk = 0.0028818 k( 308) = ( 0.4492188 0.4492188 0.6015625), wk = 0.0028818 k( 309) = ( 0.4453125 0.4453125 0.6093750), wk = 0.0028818 k( 310) = ( 0.4414062 0.4414063 0.6171875), wk = 0.0028818 k( 311) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0028818 k( 312) = ( 0.4335938 0.4335938 0.6328125), wk = 0.0028818 k( 313) = ( 0.4296875 0.4296875 0.6406250), wk = 0.0028818 k( 314) = ( 0.4257812 0.4257812 0.6484375), wk = 0.0028818 k( 315) = ( 0.4218750 0.4218750 0.6562500), wk = 0.0028818 k( 316) = ( 0.4179688 0.4179688 0.6640625), wk = 0.0028818 k( 317) = ( 0.4140625 0.4140625 0.6718750), wk = 0.0028818 k( 318) = ( 0.4101562 0.4101563 0.6796875), wk = 0.0028818 k( 319) = ( 0.4062500 0.4062500 0.6875000), wk = 0.0028818 k( 320) = ( 0.4023438 0.4023438 0.6953125), wk = 0.0028818 k( 321) = ( 0.3984375 0.3984375 0.7031250), wk = 0.0028818 k( 322) = ( 0.3945312 0.3945312 0.7109375), wk = 0.0028818 k( 323) = ( 0.3906250 0.3906250 0.7187500), wk = 0.0028818 k( 324) = ( 0.3867188 0.3867188 0.7265625), wk = 0.0028818 k( 325) = ( 0.3828125 0.3828125 0.7343750), wk = 0.0028818 k( 326) = ( 0.3789062 0.3789062 0.7421875), wk = 0.0028818 k( 327) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028818 k( 328) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028818 k( 329) = ( 0.6184211 0.2368421 0.6184211), wk = 0.0028818 k( 330) = ( 0.6118421 0.2236842 0.6118421), wk = 0.0028818 k( 331) = ( 0.6052632 0.2105263 0.6052632), wk = 0.0028818 k( 332) = ( 0.5986842 0.1973684 0.5986842), wk = 0.0028818 k( 333) = ( 0.5921053 0.1842105 0.5921053), wk = 0.0028818 k( 334) = ( 0.5855263 0.1710526 0.5855263), wk = 0.0028818 k( 335) = ( 0.5789474 0.1578947 0.5789474), wk = 0.0028818 k( 336) = ( 0.5723684 0.1447368 0.5723684), wk = 0.0028818 k( 337) = ( 0.5657895 0.1315790 0.5657895), wk = 0.0028818 k( 338) = ( 0.5592105 0.1184211 0.5592105), wk = 0.0028818 k( 339) = ( 0.5526316 0.1052632 0.5526316), wk = 0.0028818 k( 340) = ( 0.5460526 0.0921053 0.5460526), wk = 0.0028818 k( 341) = ( 0.5394737 0.0789474 0.5394737), wk = 0.0028818 k( 342) = ( 0.5328947 0.0657895 0.5328947), wk = 0.0028818 k( 343) = ( 0.5263158 0.0526316 0.5263158), wk = 0.0028818 k( 344) = ( 0.5197368 0.0394737 0.5197368), wk = 0.0028818 k( 345) = ( 0.5131579 0.0263158 0.5131579), wk = 0.0028818 k( 346) = ( 0.5065789 0.0131579 0.5065789), wk = 0.0028818 k( 347) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028818 Dense grid: 16865 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 11791 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 88, 18) NL pseudopotentials 0.02 Mb ( 44, 35) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 470) G-vector shells 0.00 Mb ( 176) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.10 Mb ( 88, 72) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.02 Mb ( 35, 2, 18) Check: negative/imaginary core charge= -0.000001 0.000000 The potential is recalculated from file : ./Ba.save/charge-density.dat Starting wfc are 10 randomized atomic wfcs + 8 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.3 secs Computing kpt #: 2 total cpu time spent up to now is 1.4 secs Computing kpt #: 3 total cpu time spent up to now is 1.5 secs Computing kpt #: 4 total cpu time spent up to now is 1.6 secs Computing kpt #: 5 total cpu time spent up to now is 1.7 secs Computing kpt #: 6 total cpu time spent up to now is 1.8 secs Computing kpt #: 7 total cpu time spent up to now is 1.9 secs Computing kpt #: 8 total cpu time spent up to now is 1.9 secs Computing kpt #: 9 total cpu time spent up to now is 2.0 secs Computing kpt #: 10 total cpu time spent up to now is 2.1 secs Computing kpt #: 11 total cpu time spent up to now is 2.2 secs Computing kpt #: 12 total cpu time spent up to now is 2.2 secs Computing kpt #: 13 total cpu time spent up to now is 2.3 secs Computing kpt #: 14 total cpu time spent up to now is 2.4 secs Computing kpt #: 15 total cpu time spent up to now is 2.5 secs Computing kpt #: 16 total cpu time spent up to now is 2.5 secs Computing kpt #: 17 total cpu time spent up to now is 2.6 secs Computing kpt #: 18 total cpu time spent up to now is 2.7 secs Computing kpt #: 19 total cpu time spent up to now is 2.7 secs Computing kpt #: 20 total cpu time spent up to now is 2.8 secs Computing kpt #: 21 total cpu time spent up to now is 2.9 secs Computing kpt #: 22 total cpu time spent up to now is 3.0 secs Computing kpt #: 23 total cpu time spent up to now is 3.1 secs Computing kpt #: 24 total cpu time spent up to now is 3.1 secs Computing kpt #: 25 total cpu time spent up to now is 3.2 secs Computing kpt #: 26 total cpu time spent up to now is 3.3 secs Computing kpt #: 27 total cpu time spent up to now is 3.3 secs Computing kpt #: 28 total cpu time spent up to now is 3.4 secs Computing kpt #: 29 total cpu time spent up to now is 3.5 secs Computing kpt #: 30 total cpu time spent up to now is 3.5 secs Computing kpt #: 31 total cpu time spent up to now is 3.6 secs Computing kpt #: 32 total cpu time spent up to now is 3.7 secs Computing kpt #: 33 total cpu time spent up to now is 3.7 secs Computing kpt #: 34 total cpu time spent up to now is 3.8 secs Computing kpt #: 35 total cpu time spent up to now is 3.9 secs Computing kpt #: 36 total cpu time spent up to now is 3.9 secs Computing kpt #: 37 total cpu time spent up to now is 4.0 secs Computing kpt #: 38 total cpu time spent up to now is 4.1 secs Computing kpt #: 39 total cpu time spent up to now is 4.2 secs Computing kpt #: 40 total cpu time spent up to now is 4.2 secs Computing kpt #: 41 total cpu time spent up to now is 4.3 secs Computing kpt #: 42 total cpu time spent up to now is 4.4 secs Computing kpt #: 43 total cpu time spent up to now is 4.5 secs Computing kpt #: 44 total cpu time spent up to now is 4.5 secs Computing kpt #: 45 total cpu time spent up to now is 4.6 secs Computing kpt #: 46 total cpu time spent up to now is 4.7 secs Computing kpt #: 47 total cpu time spent up to 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cpu time spent up to now is 8.1 secs Computing kpt #: 80 total cpu time spent up to now is 8.2 secs Computing kpt #: 81 total cpu time spent up to now is 8.3 secs Computing kpt #: 82 total cpu time spent up to now is 8.4 secs Computing kpt #: 83 total cpu time spent up to now is 8.5 secs Computing kpt #: 84 total cpu time spent up to now is 8.6 secs Computing kpt #: 85 total cpu time spent up to now is 8.7 secs Computing kpt #: 86 total cpu time spent up to now is 8.8 secs Computing kpt #: 87 total cpu time spent up to now is 8.9 secs Computing kpt #: 88 total cpu time spent up to now is 9.0 secs Computing kpt #: 89 total cpu time spent up to now is 9.1 secs Computing kpt #: 90 total cpu time spent up to now is 9.2 secs Computing kpt #: 91 total cpu time spent up to now is 9.3 secs Computing kpt #: 92 total cpu time spent up to now is 9.4 secs Computing kpt #: 93 total cpu time spent up to now is 9.5 secs Computing kpt #: 94 total cpu time spent up to now is 9.6 secs Computing kpt #: 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Computing kpt #: 126 total cpu time spent up to now is 12.3 secs Computing kpt #: 127 total cpu time spent up to now is 12.4 secs Computing kpt #: 128 total cpu time spent up to now is 12.4 secs Computing kpt #: 129 total cpu time spent up to now is 12.5 secs Computing kpt #: 130 total cpu time spent up to now is 12.6 secs Computing kpt #: 131 total cpu time spent up to now is 12.6 secs Computing kpt #: 132 total cpu time spent up to now is 12.7 secs Computing kpt #: 133 total cpu time spent up to now is 12.8 secs Computing kpt #: 134 total cpu time spent up to now is 12.8 secs Computing kpt #: 135 total cpu time spent up to now is 12.9 secs Computing kpt #: 136 total cpu time spent up to now is 13.0 secs Computing kpt #: 137 total cpu time spent up to now is 13.1 secs Computing kpt #: 138 total cpu time spent up to now is 13.1 secs Computing kpt #: 139 total cpu time spent up to now is 13.2 secs Computing kpt #: 140 total cpu time spent up to now is 13.3 secs Computing kpt #: 141 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Computing kpt #: 172 total cpu time spent up to now is 16.1 secs Computing kpt #: 173 total cpu time spent up to now is 16.2 secs Computing kpt #: 174 total cpu time spent up to now is 16.3 secs Computing kpt #: 175 total cpu time spent up to now is 16.3 secs Computing kpt #: 176 total cpu time spent up to now is 16.4 secs Computing kpt #: 177 total cpu time spent up to now is 16.5 secs Computing kpt #: 178 total cpu time spent up to now is 16.6 secs Computing kpt #: 179 total cpu time spent up to now is 16.7 secs Computing kpt #: 180 total cpu time spent up to now is 16.8 secs Computing kpt #: 181 total cpu time spent up to now is 16.8 secs Computing kpt #: 182 total cpu time spent up to now is 16.9 secs Computing kpt #: 183 total cpu time spent up to now is 17.0 secs Computing kpt #: 184 total cpu time spent up to now is 17.1 secs Computing kpt #: 185 total cpu time spent up to now is 17.1 secs Computing kpt #: 186 total cpu time spent up to now is 17.2 secs Computing kpt #: 187 total cpu time spent up to now is 17.3 secs Computing kpt #: 188 total cpu time spent up to now is 17.4 secs Computing kpt #: 189 total cpu time spent up to now is 17.5 secs Computing kpt #: 190 total cpu time spent up to now is 17.5 secs Computing kpt #: 191 total cpu time spent up to now is 17.6 secs Computing kpt #: 192 total cpu time spent up to now is 17.7 secs Computing kpt #: 193 total cpu time spent up to now is 17.8 secs Computing kpt #: 194 total cpu time spent up to now is 17.9 secs Computing kpt #: 195 total cpu time spent up to now is 18.0 secs Computing kpt #: 196 total cpu time spent up to now is 18.1 secs Computing kpt #: 197 total cpu time spent up to now is 18.2 secs Computing kpt #: 198 total cpu time spent up to now is 18.3 secs Computing kpt #: 199 total cpu time spent up to now is 18.4 secs Computing kpt #: 200 total cpu time spent up to now is 18.5 secs Computing kpt #: 201 total cpu time spent up to now is 18.6 secs Computing kpt #: 202 total cpu time spent up 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Computing kpt #: 218 total cpu time spent up to now is 20.3 secs Computing kpt #: 219 total cpu time spent up to now is 20.4 secs Computing kpt #: 220 total cpu time spent up to now is 20.5 secs Computing kpt #: 221 total cpu time spent up to now is 20.6 secs Computing kpt #: 222 total cpu time spent up to now is 20.7 secs Computing kpt #: 223 total cpu time spent up to now is 20.8 secs Computing kpt #: 224 total cpu time spent up to now is 20.9 secs Computing kpt #: 225 total cpu time spent up to now is 20.9 secs Computing kpt #: 226 total cpu time spent up to now is 21.0 secs Computing kpt #: 227 total cpu time spent up to now is 21.1 secs Computing kpt #: 228 total cpu time spent up to now is 21.2 secs Computing kpt #: 229 total cpu time spent up to now is 21.3 secs Computing kpt #: 230 total cpu time spent up to now is 21.4 secs Computing kpt #: 231 total cpu time spent up to now is 21.5 secs Computing kpt #: 232 total cpu time spent up to now is 21.6 secs Computing kpt #: 233 total cpu time spent up to now is 21.7 secs Computing kpt #: 234 total cpu time spent up to now is 21.8 secs Computing kpt #: 235 total cpu time spent up to now is 21.9 secs Computing kpt #: 236 total cpu time spent up to now is 21.9 secs Computing kpt #: 237 total cpu time spent up to now is 22.0 secs Computing kpt #: 238 total cpu time spent up to now is 22.1 secs Computing kpt #: 239 total cpu time spent up to now is 22.2 secs Computing kpt #: 240 total cpu time spent up to now is 22.3 secs Computing kpt #: 241 total cpu time spent up to now is 22.4 secs Computing kpt #: 242 total cpu time spent up to now is 22.5 secs Computing kpt #: 243 total cpu time spent up to now is 22.6 secs Computing kpt #: 244 total cpu time spent up to now is 22.7 secs Computing kpt #: 245 total cpu time spent up to now is 22.8 secs Computing kpt #: 246 total cpu time spent up to now is 22.9 secs Computing kpt #: 247 total cpu time spent up to now is 23.0 secs Computing kpt #: 248 total cpu time spent up 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total cpu time spent up to now is 25.7 secs Computing kpt #: 280 total cpu time spent up to now is 25.8 secs Computing kpt #: 281 total cpu time spent up to now is 25.9 secs Computing kpt #: 282 total cpu time spent up to now is 26.0 secs Computing kpt #: 283 total cpu time spent up to now is 26.1 secs Computing kpt #: 284 total cpu time spent up to now is 26.2 secs Computing kpt #: 285 total cpu time spent up to now is 26.3 secs Computing kpt #: 286 total cpu time spent up to now is 26.4 secs Computing kpt #: 287 total cpu time spent up to now is 26.5 secs Computing kpt #: 288 total cpu time spent up to now is 26.6 secs Computing kpt #: 289 total cpu time spent up to now is 26.7 secs Computing kpt #: 290 total cpu time spent up to now is 26.8 secs Computing kpt #: 291 total cpu time spent up to now is 26.9 secs Computing kpt #: 292 total cpu time spent up to now is 27.0 secs Computing kpt #: 293 total cpu time spent up to now is 27.1 secs Computing kpt #: 294 total cpu time spent up 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Computing kpt #: 310 total cpu time spent up to now is 28.8 secs Computing kpt #: 311 total cpu time spent up to now is 28.9 secs Computing kpt #: 312 total cpu time spent up to now is 29.0 secs Computing kpt #: 313 total cpu time spent up to now is 29.1 secs Computing kpt #: 314 total cpu time spent up to now is 29.2 secs Computing kpt #: 315 total cpu time spent up to now is 29.3 secs Computing kpt #: 316 total cpu time spent up to now is 29.4 secs Computing kpt #: 317 total cpu time spent up to now is 29.5 secs Computing kpt #: 318 total cpu time spent up to now is 29.6 secs Computing kpt #: 319 total cpu time spent up to now is 29.6 secs Computing kpt #: 320 total cpu time spent up to now is 29.7 secs Computing kpt #: 321 total cpu time spent up to now is 29.8 secs Computing kpt #: 322 total cpu time spent up to now is 29.9 secs Computing kpt #: 323 total cpu time spent up to now is 30.0 secs Computing kpt #: 324 total cpu time spent up to now is 30.1 secs Computing kpt #: 325 total cpu time spent up to now is 30.2 secs Computing kpt #: 326 total cpu time spent up to now is 30.3 secs Computing kpt #: 327 total cpu time spent up to now is 30.4 secs Computing kpt #: 328 total cpu time spent up to now is 30.5 secs Computing kpt #: 329 total cpu time spent up to now is 30.6 secs Computing kpt #: 330 total cpu time spent up to now is 30.7 secs Computing kpt #: 331 total cpu time spent up to now is 30.8 secs Computing kpt #: 332 total cpu time spent up to now is 30.8 secs Computing kpt #: 333 total cpu time spent up to now is 31.0 secs Computing kpt #: 334 total cpu time spent up to now is 31.1 secs Computing kpt #: 335 total cpu time spent up to now is 31.2 secs Computing kpt #: 336 total cpu time spent up to now is 31.3 secs Computing kpt #: 337 total cpu time spent up to now is 31.4 secs Computing kpt #: 338 total cpu time spent up to now is 31.5 secs Computing kpt #: 339 total cpu time spent up to now is 31.6 secs Computing kpt #: 340 total cpu time spent up to now is 31.7 secs Computing kpt #: 341 total cpu time spent up to now is 31.8 secs Computing kpt #: 342 total cpu time spent up to now is 31.9 secs Computing kpt #: 343 total cpu time spent up to now is 32.0 secs Computing kpt #: 344 total cpu time spent up to now is 32.2 secs Computing kpt #: 345 total cpu time spent up to now is 32.3 secs Computing kpt #: 346 total cpu time spent up to now is 32.4 secs Computing kpt #: 347 total cpu time spent up to now is 32.5 secs ethr = 1.00E-07, avg # of iterations = 21.8 total cpu time spent up to now is 32.5 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1459 PWs) bands (ev): -21.7279 -21.7279 -8.0873 -8.0873 -5.9745 -5.9745 -5.9745 -5.9745 4.1038 4.1038 8.8018 8.8018 8.8018 8.8018 8.8867 8.8867 10.6559 10.6559 k = 0.0096-0.0056 0.0079 ( 1459 PWs) bands (ev): -21.7278 -21.7278 -8.0876 -8.0876 -5.9751 -5.9751 -5.9747 -5.9747 4.1064 4.1064 8.7996 8.7996 8.8033 8.8033 8.8865 8.8865 10.6506 10.6506 k = 0.0192-0.0111 0.0157 ( 1459 PWs) bands (ev): -21.7276 -21.7276 -8.0885 -8.0885 -5.9769 -5.9769 -5.9755 -5.9755 4.1142 4.1142 8.7922 8.7922 8.8077 8.8077 8.8866 8.8866 10.6347 10.6347 k = 0.0288-0.0167 0.0236 ( 1459 PWs) bands (ev): -21.7272 -21.7272 -8.0899 -8.0899 -5.9799 -5.9799 -5.9768 -5.9768 4.1272 4.1272 8.7778 8.7778 8.8150 8.8150 8.8892 8.8892 10.6086 10.6086 k = 0.0385-0.0222 0.0314 ( 1459 PWs) bands (ev): -21.7266 -21.7266 -8.0920 -8.0920 -5.9841 -5.9841 -5.9786 -5.9786 4.1453 4.1453 8.7553 8.7553 8.8253 8.8253 8.8957 8.8957 10.5724 10.5724 k = 0.0481-0.0278 0.0393 ( 1459 PWs) bands (ev): -21.7258 -21.7258 -8.0946 -8.0946 -5.9895 -5.9895 -5.9809 -5.9809 4.1685 4.1685 8.7247 8.7247 8.8385 8.8385 8.9066 8.9066 10.5268 10.5268 k = 0.0577-0.0333 0.0471 ( 1459 PWs) bands (ev): -21.7249 -21.7249 -8.0978 -8.0978 -5.9960 -5.9960 -5.9837 -5.9837 4.1967 4.1967 8.6870 8.6870 8.8546 8.8546 8.9215 8.9215 10.4723 10.4723 k = 0.0673-0.0389 0.0550 ( 1455 PWs) bands (ev): -21.7238 -21.7238 -8.1015 -8.1015 -6.0036 -6.0036 -5.9869 -5.9869 4.2298 4.2298 8.6429 8.6429 8.8737 8.8737 8.9403 8.9403 10.4096 10.4096 k = 0.0769-0.0444 0.0628 ( 1459 PWs) bands (ev): -21.7226 -21.7226 -8.1058 -8.1058 -6.0122 -6.0122 -5.9907 -5.9907 4.2677 4.2677 8.5935 8.5935 8.8956 8.8956 8.9627 8.9627 10.3395 10.3395 k = 0.0865-0.0500 0.0707 ( 1459 PWs) bands (ev): -21.7212 -21.7212 -8.1106 -8.1106 -6.0218 -6.0218 -5.9949 -5.9949 4.3102 4.3102 8.5396 8.5396 8.9204 8.9204 8.9885 8.9885 10.2629 10.2629 k = 0.0962-0.0555 0.0785 ( 1459 PWs) bands (ev): -21.7197 -21.7197 -8.1159 -8.1159 -6.0324 -6.0324 -5.9995 -5.9995 4.3573 4.3573 8.4818 8.4818 8.9481 8.9481 9.0176 9.0176 10.1805 10.1805 k = 0.1058-0.0611 0.0864 ( 1451 PWs) bands (ev): -21.7180 -21.7180 -8.1216 -8.1216 -6.0439 -6.0439 -6.0045 -6.0045 4.4087 4.4087 8.4210 8.4210 8.9786 8.9786 9.0499 9.0499 10.0933 10.0933 k = 0.1154-0.0666 0.0942 ( 1451 PWs) bands (ev): -21.7162 -21.7162 -8.1279 -8.1279 -6.0562 -6.0562 -6.0099 -6.0099 4.4643 4.4643 8.3576 8.3576 9.0119 9.0119 9.0854 9.0854 10.0023 10.0023 k = 0.1250-0.0722 0.1021 ( 1459 PWs) bands (ev): -21.7142 -21.7142 -8.1345 -8.1345 -6.0692 -6.0692 -6.0157 -6.0157 4.5238 4.5238 8.2923 8.2923 9.0480 9.0480 9.1240 9.1240 9.9083 9.9083 k = 0.1346-0.0777 0.1099 ( 1459 PWs) bands (ev): -21.7122 -21.7122 -8.1416 -8.1416 -6.0829 -6.0829 -6.0219 -6.0219 4.5870 4.5870 8.2255 8.2255 9.0865 9.0865 9.1658 9.1658 9.8125 9.8125 k = 0.1442-0.0833 0.1178 ( 1447 PWs) bands (ev): -21.7100 -21.7100 -8.1490 -8.1490 -6.0973 -6.0973 -6.0284 -6.0284 4.6537 4.6537 8.1577 8.1577 9.1275 9.1275 9.2106 9.2106 9.7158 9.7158 k = 0.1538-0.0888 0.1256 ( 1459 PWs) bands (ev): -21.7077 -21.7077 -8.1568 -8.1568 -6.1122 -6.1122 -6.0352 -6.0352 4.7235 4.7235 8.0893 8.0893 9.1700 9.1700 9.2585 9.2585 9.6198 9.6198 k = 0.1635-0.0944 0.1335 ( 1463 PWs) bands (ev): -21.7053 -21.7053 -8.1650 -8.1650 -6.1276 -6.1276 -6.0422 -6.0422 4.7962 4.7962 8.0206 8.0206 9.2126 9.2126 9.3094 9.3094 9.5268 9.5268 k = 0.1731-0.0999 0.1413 ( 1463 PWs) bands (ev): -21.7029 -21.7029 -8.1734 -8.1734 -6.1435 -6.1435 -6.0495 -6.0495 4.8714 4.8714 7.9520 7.9520 9.2488 9.2488 9.3634 9.3634 9.4441 9.4441 k = 0.1827-0.1055 0.1492 ( 1463 PWs) bands (ev): -21.7003 -21.7003 -8.1820 -8.1820 -6.1596 -6.1596 -6.0571 -6.0571 4.9486 4.9486 7.8838 7.8838 9.2507 9.2507 9.4003 9.4003 9.4203 9.4203 k = 0.1923-0.1110 0.1570 ( 1471 PWs) bands (ev): -21.6977 -21.6977 -8.1909 -8.1909 -6.1761 -6.1761 -6.0648 -6.0648 5.0276 5.0276 7.8161 7.8161 9.1930 9.1930 9.4214 9.4214 9.4803 9.4803 k = 0.2019-0.1166 0.1649 ( 1479 PWs) bands (ev): -21.6950 -21.6950 -8.2000 -8.2000 -6.1927 -6.1927 -6.0727 -6.0727 5.1077 5.1077 7.7492 7.7492 9.1135 9.1135 9.4704 9.4704 9.5431 9.5431 k = 0.2115-0.1221 0.1727 ( 1479 PWs) bands (ev): -21.6923 -21.6923 -8.2093 -8.2093 -6.2095 -6.2095 -6.0807 -6.0807 5.1884 5.1884 7.6833 7.6833 9.0315 9.0315 9.5287 9.5287 9.6090 9.6090 k = 0.2212-0.1277 0.1806 ( 1479 PWs) bands (ev): -21.6895 -21.6895 -8.2187 -8.2187 -6.2263 -6.2263 -6.0888 -6.0888 5.2693 5.2693 7.6185 7.6185 8.9521 8.9521 9.5921 9.5921 9.6778 9.6778 k = 0.2308-0.1332 0.1884 ( 1479 PWs) bands (ev): -21.6867 -21.6867 -8.2281 -8.2281 -6.2431 -6.2431 -6.0970 -6.0970 5.3495 5.3495 7.5551 7.5551 8.8772 8.8772 9.6593 9.6593 9.7494 9.7494 k = 0.2404-0.1388 0.1963 ( 1475 PWs) bands (ev): -21.6839 -21.6839 -8.2376 -8.2376 -6.2599 -6.2599 -6.1052 -6.1052 5.4284 5.4284 7.4931 7.4931 8.8080 8.8080 9.7299 9.7299 9.8240 9.8240 k = 0.2500-0.1443 0.2041 ( 1475 PWs) bands (ev): -21.6810 -21.6810 -8.2472 -8.2472 -6.2766 -6.2766 -6.1134 -6.1134 5.5052 5.5052 7.4327 7.4327 8.7457 8.7457 9.8037 9.8037 9.9014 9.9014 k = 0.2596-0.1499 0.2120 ( 1475 PWs) bands (ev): -21.6782 -21.6782 -8.2567 -8.2567 -6.2930 -6.2930 -6.1216 -6.1216 5.5792 5.5792 7.3740 7.3740 8.6911 8.6911 9.8805 9.8805 9.9817 9.9817 k = 0.2692-0.1554 0.2198 ( 1479 PWs) bands (ev): -21.6754 -21.6754 -8.2662 -8.2662 -6.3093 -6.3093 -6.1298 -6.1298 5.6493 5.6493 7.3170 7.3170 8.6452 8.6452 9.9603 9.9603 10.0648 10.0648 k = 0.2788-0.1610 0.2277 ( 1487 PWs) bands (ev): -21.6726 -21.6726 -8.2755 -8.2755 -6.3252 -6.3252 -6.1379 -6.1379 5.7149 5.7149 7.2619 7.2619 8.6086 8.6086 10.0430 10.0430 10.1507 10.1507 k = 0.2885-0.1665 0.2355 ( 1487 PWs) bands (ev): -21.6698 -21.6698 -8.2848 -8.2848 -6.3409 -6.3409 -6.1459 -6.1459 5.7750 5.7750 7.2088 7.2088 8.5823 8.5823 10.1285 10.1285 10.2393 10.2393 k = 0.2981-0.1721 0.2434 ( 1471 PWs) bands (ev): -21.6670 -21.6670 -8.2939 -8.2939 -6.3561 -6.3561 -6.1537 -6.1537 5.8290 5.8290 7.1576 7.1576 8.5668 8.5668 10.2170 10.2170 10.3308 10.3308 k = 0.3077-0.1776 0.2512 ( 1471 PWs) bands (ev): -21.6643 -21.6643 -8.3028 -8.3028 -6.3709 -6.3709 -6.1614 -6.1614 5.8763 5.8763 7.1085 7.1085 8.5624 8.5624 10.3082 10.3082 10.4249 10.4249 k = 0.3173-0.1832 0.2591 ( 1475 PWs) bands (ev): -21.6617 -21.6617 -8.3116 -8.3116 -6.3852 -6.3852 -6.1689 -6.1689 5.9165 5.9165 7.0616 7.0616 8.5694 8.5694 10.4022 10.4022 10.5216 10.5216 k = 0.3269-0.1887 0.2669 ( 1475 PWs) bands (ev): -21.6591 -21.6591 -8.3200 -8.3200 -6.3991 -6.3991 -6.1761 -6.1761 5.9495 5.9495 7.0168 7.0168 8.5876 8.5876 10.4989 10.4989 10.6211 10.6211 k = 0.3365-0.1943 0.2748 ( 1471 PWs) bands (ev): -21.6566 -21.6566 -8.3282 -8.3282 -6.4123 -6.4123 -6.1832 -6.1832 5.9753 5.9753 6.9742 6.9742 8.6166 8.6166 10.5984 10.5984 10.7231 10.7231 k = 0.3462-0.1999 0.2826 ( 1471 PWs) bands (ev): -21.6542 -21.6542 -8.3361 -8.3361 -6.4250 -6.4250 -6.1899 -6.1899 5.9943 5.9943 6.9338 6.9338 8.6556 8.6556 10.7006 10.7006 10.8276 10.8276 k = 0.3558-0.2054 0.2905 ( 1471 PWs) bands (ev): -21.6519 -21.6519 -8.3436 -8.3436 -6.4371 -6.4371 -6.1964 -6.1964 6.0071 6.0071 6.8958 6.8958 8.7037 8.7037 10.8054 10.8054 10.9346 10.9346 k = 0.3654-0.2110 0.2983 ( 1471 PWs) bands (ev): -21.6497 -21.6497 -8.3508 -8.3508 -6.4485 -6.4485 -6.2026 -6.2026 6.0145 6.0145 6.8601 6.8601 8.7597 8.7597 10.9128 10.9128 11.0440 11.0440 k = 0.3750-0.2165 0.3062 ( 1479 PWs) bands (ev): -21.6476 -21.6476 -8.3576 -8.3576 -6.4593 -6.4593 -6.2084 -6.2084 6.0171 6.0171 6.8267 6.8267 8.8220 8.8220 11.0227 11.0227 11.1556 11.1556 k = 0.3846-0.2221 0.3140 ( 1479 PWs) bands (ev): -21.6457 -21.6457 -8.3640 -8.3640 -6.4693 -6.4693 -6.2139 -6.2139 6.0159 6.0159 6.7958 6.7958 8.8893 8.8893 11.1351 11.1351 11.2694 11.2694 k = 0.3942-0.2276 0.3219 ( 1480 PWs) bands (ev): -21.6438 -21.6438 -8.3700 -8.3700 -6.4786 -6.4786 -6.2190 -6.2190 6.0117 6.0117 6.7672 6.7672 8.9599 8.9599 11.2499 11.2499 11.3850 11.3850 k = 0.4038-0.2332 0.3297 ( 1480 PWs) bands (ev): -21.6421 -21.6421 -8.3755 -8.3755 -6.4872 -6.4872 -6.2237 -6.2237 6.0053 6.0053 6.7410 6.7410 9.0322 9.0322 11.3669 11.3669 11.5022 11.5022 k = 0.4135-0.2387 0.3376 ( 1480 PWs) bands (ev): -21.6406 -21.6406 -8.3805 -8.3805 -6.4950 -6.4950 -6.2280 -6.2280 5.9975 5.9975 6.7173 6.7173 9.1046 9.1046 11.4860 11.4860 11.6204 11.6204 k = 0.4231-0.2443 0.3454 ( 1480 PWs) bands (ev): -21.6392 -21.6392 -8.3851 -8.3851 -6.5021 -6.5021 -6.2320 -6.2320 5.9888 5.9888 6.6960 6.6960 9.1754 9.1754 11.6070 11.6070 11.7383 11.7383 k = 0.4327-0.2498 0.3533 ( 1476 PWs) bands (ev): -21.6379 -21.6379 -8.3891 -8.3891 -6.5083 -6.5083 -6.2354 -6.2354 5.9799 5.9799 6.6773 6.6773 9.2429 9.2429 11.7295 11.7295 11.8524 11.8524 k = 0.4423-0.2554 0.3611 ( 1484 PWs) bands (ev): -21.6368 -21.6368 -8.3927 -8.3927 -6.5138 -6.5138 -6.2385 -6.2385 5.9713 5.9713 6.6609 6.6609 9.3055 9.3055 11.8530 11.8530 11.9506 11.9506 k = 0.4519-0.2609 0.3690 ( 1484 PWs) bands (ev): -21.6359 -21.6359 -8.3957 -8.3957 -6.5184 -6.5184 -6.2411 -6.2411 5.9634 5.9634 6.6471 6.6471 9.3617 9.3617 11.9768 11.9768 12.0098 12.0098 k = 0.4615-0.2665 0.3768 ( 1496 PWs) bands (ev): -21.6351 -21.6351 -8.3982 -8.3982 -6.5222 -6.5222 -6.2432 -6.2432 5.9564 5.9564 6.6358 6.6358 9.4100 9.4100 12.0395 12.0395 12.0993 12.0993 k = 0.4712-0.2720 0.3847 ( 1496 PWs) bands (ev): -21.6345 -21.6345 -8.4001 -8.4001 -6.5252 -6.5252 -6.2449 -6.2449 5.9508 5.9508 6.6270 6.6270 9.4491 9.4491 12.0575 12.0575 12.2179 12.2179 k = 0.4808-0.2776 0.3925 ( 1488 PWs) bands (ev): -21.6341 -21.6341 -8.4015 -8.4015 -6.5273 -6.5273 -6.2460 -6.2460 5.9466 5.9466 6.6207 6.6207 9.4779 9.4779 12.0692 12.0692 12.3263 12.3263 k = 0.4904-0.2831 0.4004 ( 1492 PWs) bands (ev): -21.6338 -21.6338 -8.4024 -8.4024 -6.5285 -6.5285 -6.2468 -6.2468 5.9440 5.9440 6.6169 6.6169 9.4955 9.4955 12.0760 12.0760 12.4108 12.4108 k = 0.5000-0.2887 0.4082 ( 1476 PWs) bands (ev): -21.6337 -21.6337 -8.4026 -8.4026 -6.5290 -6.5290 -6.2470 -6.2470 5.9432 5.9432 6.6157 6.6157 9.5015 9.5015 12.0782 12.0782 12.4452 12.4452 k = 0.5000-0.2887 0.4082 ( 1476 PWs) bands (ev): -21.6337 -21.6337 -8.4026 -8.4026 -6.5290 -6.5290 -6.2470 -6.2470 5.9432 5.9432 6.6157 6.6157 9.5015 9.5015 12.0782 12.0782 12.4452 12.4452 k = 0.5000-0.2776 0.4161 ( 1488 PWs) bands (ev): -21.6337 -21.6337 -8.4026 -8.4026 -6.5288 -6.5288 -6.2473 -6.2473 5.9454 5.9454 6.6175 6.6175 9.4966 9.4966 12.0596 12.0596 12.4471 12.4471 k = 0.5000-0.2665 0.4240 ( 1492 PWs) bands (ev): -21.6337 -21.6337 -8.4025 -8.4025 -6.5285 -6.5285 -6.2480 -6.2480 5.9520 5.9520 6.6231 6.6231 9.4820 9.4820 12.0062 12.0062 12.4526 12.4526 k = 0.5000-0.2554 0.4318 ( 1482 PWs) bands (ev): -21.6337 -21.6337 -8.4024 -8.4024 -6.5278 -6.5278 -6.2492 -6.2492 5.9630 5.9630 6.6323 6.6323 9.4580 9.4580 11.9237 11.9237 12.4607 12.4607 k = 0.5000-0.2443 0.4397 ( 1478 PWs) bands (ev): -21.6337 -21.6337 -8.4022 -8.4022 -6.5270 -6.5270 -6.2509 -6.2509 5.9783 5.9783 6.6452 6.6452 9.4252 9.4252 11.8189 11.8189 12.4694 12.4694 k = 0.5000-0.2332 0.4475 ( 1478 PWs) bands (ev): -21.6337 -21.6337 -8.4020 -8.4020 -6.5259 -6.5259 -6.2531 -6.2531 5.9979 5.9979 6.6617 6.6617 9.3842 9.3842 11.6981 11.6981 12.4771 12.4771 k = 0.5000-0.2221 0.4554 ( 1482 PWs) bands (ev): -21.6337 -21.6337 -8.4018 -8.4018 -6.5245 -6.5245 -6.2557 -6.2557 6.0216 6.0216 6.6819 6.6819 9.3356 9.3356 11.5662 11.5662 12.4830 12.4830 k = 0.5000-0.2110 0.4632 ( 1482 PWs) bands (ev): -21.6337 -21.6337 -8.4015 -8.4015 -6.5229 -6.5229 -6.2588 -6.2588 6.0493 6.0493 6.7056 6.7056 9.2802 9.2802 11.4267 11.4267 12.4872 12.4872 k = 0.5000-0.1999 0.4711 ( 1482 PWs) bands (ev): -21.6337 -21.6337 -8.4011 -8.4011 -6.5211 -6.5211 -6.2622 -6.2622 6.0809 6.0809 6.7329 6.7329 9.2190 9.2190 11.2824 11.2824 12.4902 12.4902 k = 0.5000-0.1887 0.4789 ( 1484 PWs) bands (ev): -21.6337 -21.6337 -8.4007 -8.4007 -6.5190 -6.5190 -6.2660 -6.2660 6.1162 6.1162 6.7637 6.7637 9.1525 9.1525 11.1354 11.1354 12.4925 12.4925 k = 0.5000-0.1776 0.4868 ( 1486 PWs) bands (ev): -21.6337 -21.6337 -8.4004 -8.4004 -6.5168 -6.5168 -6.2701 -6.2701 6.1549 6.1549 6.7980 6.7980 9.0817 9.0817 10.9873 10.9873 12.4943 12.4943 k = 0.5000-0.1665 0.4946 ( 1488 PWs) bands (ev): -21.6337 -21.6337 -8.3999 -8.3999 -6.5143 -6.5143 -6.2745 -6.2745 6.1967 6.1967 6.8357 6.8357 9.0070 9.0070 10.8395 10.8395 12.4958 12.4958 k = 0.5000-0.1554 0.5025 ( 1488 PWs) bands (ev): -21.6337 -21.6337 -8.3995 -8.3995 -6.5117 -6.5117 -6.2791 -6.2791 6.2414 6.2414 6.8767 6.8767 8.9294 8.9294 10.6931 10.6931 12.4970 12.4970 k = 0.5000-0.1443 0.5103 ( 1490 PWs) bands (ev): -21.6336 -21.6336 -8.3991 -8.3991 -6.5089 -6.5089 -6.2840 -6.2840 6.2885 6.2885 6.9210 6.9210 8.8491 8.8491 10.5494 10.5494 12.4981 12.4982 k = 0.5000-0.1332 0.5182 ( 1486 PWs) bands (ev): -21.6336 -21.6336 -8.3987 -8.3987 -6.5059 -6.5059 -6.2889 -6.2889 6.3376 6.3376 6.9685 6.9685 8.7670 8.7670 10.4092 10.4092 12.4991 12.4992 k = 0.5000-0.1221 0.5260 ( 1486 PWs) bands (ev): -21.6336 -21.6336 -8.3983 -8.3983 -6.5029 -6.5029 -6.2940 -6.2940 6.3882 6.3882 7.0191 7.0191 8.6833 8.6833 10.2735 10.2735 12.5001 12.5001 k = 0.5000-0.1110 0.5339 ( 1488 PWs) bands (ev): -21.6336 -21.6336 -8.3978 -8.3978 -6.4998 -6.4998 -6.2990 -6.2990 6.4396 6.4396 7.0727 7.0727 8.5986 8.5986 10.1433 10.1433 12.5009 12.5009 k = 0.5000-0.0999 0.5417 ( 1488 PWs) bands (ev): -21.6336 -21.6336 -8.3975 -8.3975 -6.4966 -6.4966 -6.3040 -6.3040 6.4911 6.4911 7.1292 7.1292 8.5132 8.5132 10.0198 10.0198 12.5016 12.5016 k = 0.5000-0.0888 0.5496 ( 1488 PWs) bands (ev): -21.6336 -21.6336 -8.3971 -8.3971 -6.4935 -6.4935 -6.3089 -6.3089 6.5419 6.5419 7.1886 7.1886 8.4276 8.4276 9.9039 9.9039 12.5023 12.5023 k = 0.5000-0.0777 0.5574 ( 1488 PWs) bands (ev): -21.6336 -21.6336 -8.3967 -8.3967 -6.4905 -6.4905 -6.3135 -6.3135 6.5909 6.5909 7.2506 7.2506 8.3420 8.3420 9.7968 9.7968 12.5029 12.5029 k = 0.5000-0.0666 0.5653 ( 1488 PWs) bands (ev): -21.6336 -21.6336 -8.3964 -8.3964 -6.4877 -6.4877 -6.3178 -6.3178 6.6372 6.6372 7.3152 7.3152 8.2567 8.2567 9.6999 9.6999 12.5034 12.5034 k = 0.5000-0.0555 0.5731 ( 1480 PWs) bands (ev): -21.6336 -21.6336 -8.3962 -8.3962 -6.4850 -6.4850 -6.3216 -6.3216 6.6794 6.6794 7.3821 7.3821 8.1722 8.1722 9.6146 9.6146 12.5039 12.5039 k = 0.5000-0.0444 0.5810 ( 1484 PWs) bands (ev): -21.6336 -21.6336 -8.3960 -8.3960 -6.4827 -6.4827 -6.3250 -6.3250 6.7164 6.7164 7.4510 7.4510 8.0887 8.0887 9.5421 9.5421 12.5043 12.5043 k = 0.5000-0.0333 0.5888 ( 1476 PWs) bands (ev): -21.6335 -21.6335 -8.3958 -8.3958 -6.4808 -6.4808 -6.3277 -6.3277 6.7468 6.7468 7.5215 7.5215 8.0069 8.0069 9.4839 9.4839 12.5046 12.5046 k = 0.5000-0.0222 0.5967 ( 1476 PWs) bands (ev): -21.6335 -21.6335 -8.3957 -8.3957 -6.4794 -6.4794 -6.3297 -6.3297 6.7695 6.7695 7.5925 7.5925 7.9277 7.9277 9.4412 9.4412 12.5048 12.5048 k = 0.5000-0.0111 0.6045 ( 1480 PWs) bands (ev): -21.6335 -21.6335 -8.3956 -8.3956 -6.4785 -6.4785 -6.3310 -6.3310 6.7836 6.7836 7.6601 7.6601 7.8552 7.8552 9.4152 9.4152 12.5049 12.5049 k = 0.5000-0.0000 0.6124 ( 1480 PWs) bands (ev): -21.6335 -21.6335 -8.3956 -8.3956 -6.4782 -6.4782 -6.3314 -6.3314 6.7884 6.7884 7.6994 7.6994 7.8143 7.8143 9.4064 9.4064 12.5049 12.5049 k = 0.5000-0.0000 0.6124 ( 1480 PWs) bands (ev): -21.6335 -21.6335 -8.3956 -8.3956 -6.4782 -6.4782 -6.3314 -6.3314 6.7884 6.7884 7.6994 7.6994 7.8143 7.8143 9.4064 9.4064 12.5049 12.5049 k = 0.4934 0.0114 0.6124 ( 1480 PWs) bands (ev): -21.6336 -21.6336 -8.3955 -8.3955 -6.4784 -6.4784 -6.3309 -6.3309 6.7870 6.7870 7.6770 7.6770 7.8358 7.8358 9.4124 9.4124 12.4953 12.4953 k = 0.4868 0.0228 0.6124 ( 1474 PWs) bands (ev): -21.6336 -21.6336 -8.3954 -8.3954 -6.4791 -6.4791 -6.3297 -6.3297 6.7828 6.7828 7.6303 7.6303 7.8802 7.8802 9.4299 9.4299 12.4682 12.4682 k = 0.4803 0.0342 0.6124 ( 1472 PWs) bands (ev): -21.6337 -21.6337 -8.3953 -8.3953 -6.4801 -6.4801 -6.3276 -6.3276 6.7760 6.7760 7.5768 7.5768 7.9313 7.9313 9.4579 9.4579 12.4271 12.4271 k = 0.4737 0.0456 0.6124 ( 1474 PWs) bands (ev): -21.6338 -21.6338 -8.3951 -8.3951 -6.4815 -6.4815 -6.3248 -6.3248 6.7664 6.7664 7.5218 7.5218 7.9846 7.9846 9.4953 9.4953 12.3761 12.3761 k = 0.4671 0.0570 0.6124 ( 1478 PWs) bands (ev): -21.6339 -21.6339 -8.3949 -8.3949 -6.4831 -6.4831 -6.3215 -6.3215 6.7543 6.7543 7.4676 7.4676 8.0385 8.0385 9.5412 9.5412 12.3188 12.3188 k = 0.4605 0.0684 0.6124 ( 1478 PWs) bands (ev): -21.6341 -21.6341 -8.3947 -8.3947 -6.4850 -6.4850 -6.3177 -6.3177 6.7398 6.7398 7.4158 7.4158 8.0924 8.0924 9.5946 9.5946 12.2578 12.2578 k = 0.4539 0.0798 0.6124 ( 1484 PWs) bands (ev): -21.6343 -21.6343 -8.3945 -8.3945 -6.4871 -6.4871 -6.3136 -6.3136 6.7230 6.7230 7.3673 7.3673 8.1455 8.1455 9.6543 9.6543 12.1953 12.1953 k = 0.4474 0.0912 0.6124 ( 1482 PWs) bands (ev): -21.6344 -21.6344 -8.3943 -8.3943 -6.4892 -6.4892 -6.3093 -6.3093 6.7043 6.7043 7.3229 7.3229 8.1974 8.1974 9.7193 9.7193 12.1329 12.1329 k = 0.4408 0.1026 0.6124 ( 1484 PWs) bands (ev): -21.6346 -21.6346 -8.3940 -8.3940 -6.4914 -6.4914 -6.3049 -6.3049 6.6841 6.6841 7.2830 7.2830 8.2474 8.2474 9.7887 9.7887 12.0718 12.0718 k = 0.4342 0.1140 0.6124 ( 1486 PWs) bands (ev): -21.6348 -21.6348 -8.3938 -8.3938 -6.4935 -6.4935 -6.3006 -6.3006 6.6631 6.6631 7.2478 7.2478 8.2952 8.2952 9.8614 9.8614 12.0133 12.0133 k = 0.4276 0.1253 0.6124 ( 1487 PWs) bands (ev): -21.6349 -21.6349 -8.3936 -8.3936 -6.4955 -6.4955 -6.2965 -6.2965 6.6417 6.6417 7.2173 7.2173 8.3400 8.3400 9.9362 9.9362 11.9580 11.9580 k = 0.4211 0.1367 0.6124 ( 1484 PWs) bands (ev): -21.6351 -21.6351 -8.3935 -8.3935 -6.4974 -6.4974 -6.2926 -6.2926 6.6207 6.6207 7.1914 7.1914 8.3814 8.3814 10.0116 10.0116 11.9070 11.9070 k = 0.4145 0.1481 0.6124 ( 1480 PWs) bands (ev): -21.6352 -21.6352 -8.3933 -8.3933 -6.4991 -6.4991 -6.2891 -6.2891 6.6009 6.6009 7.1697 7.1697 8.4188 8.4188 10.0862 10.0862 11.8610 11.8610 k = 0.4079 0.1595 0.6124 ( 1480 PWs) bands (ev): -21.6353 -21.6353 -8.3932 -8.3932 -6.5006 -6.5006 -6.2860 -6.2860 6.5829 6.5829 7.1520 7.1520 8.4516 8.4516 10.1577 10.1577 11.8206 11.8206 k = 0.4013 0.1709 0.6124 ( 1481 PWs) bands (ev): -21.6354 -21.6354 -8.3931 -8.3931 -6.5018 -6.5018 -6.2833 -6.2833 6.5673 6.5673 7.1380 7.1380 8.4793 8.4793 10.2238 10.2238 11.7864 11.7864 k = 0.3947 0.1823 0.6124 ( 1481 PWs) bands (ev): -21.6355 -21.6355 -8.3930 -8.3930 -6.5028 -6.5028 -6.2812 -6.2812 6.5547 6.5547 7.1274 7.1274 8.5014 8.5014 10.2811 10.2811 11.7587 11.7587 k = 0.3882 0.1937 0.6124 ( 1483 PWs) bands (ev): -21.6356 -21.6356 -8.3929 -8.3929 -6.5036 -6.5036 -6.2797 -6.2797 6.5453 6.5453 7.1199 7.1199 8.5175 8.5175 10.3261 10.3261 11.7374 11.7374 k = 0.3816 0.2051 0.6124 ( 1483 PWs) bands (ev): -21.6356 -21.6356 -8.3929 -8.3929 -6.5040 -6.5040 -6.2788 -6.2788 6.5396 6.5396 7.1155 7.1155 8.5273 8.5273 10.3551 10.3551 11.7218 11.7218 k = 0.3750 0.2165 0.6124 ( 1480 PWs) bands (ev): -21.6356 -21.6356 -8.3929 -8.3929 -6.5041 -6.5041 -6.2784 -6.2784 6.5377 6.5377 7.1141 7.1141 8.5306 8.5306 10.3652 10.3652 11.7150 11.7150 k = 0.3750 0.2165 0.6124 ( 1480 PWs) bands (ev): -21.6356 -21.6356 -8.3929 -8.3929 -6.5041 -6.5041 -6.2784 -6.2784 6.5377 6.5377 7.1141 7.1141 8.5306 8.5306 10.3652 10.3652 11.7150 11.7150 k = 0.3683 0.2126 0.6014 ( 1484 PWs) bands (ev): -21.6360 -21.6360 -8.3915 -8.3915 -6.5028 -6.5028 -6.2771 -6.2771 6.5909 6.5909 7.1445 7.1445 8.4666 8.4666 10.2836 10.2836 11.6535 11.6535 k = 0.3616 0.2088 0.5905 ( 1486 PWs) bands (ev): -21.6365 -21.6365 -8.3901 -8.3901 -6.5015 -6.5015 -6.2750 -6.2750 6.6451 6.6451 7.1703 7.1703 8.4044 8.4044 10.2056 10.2056 11.5826 11.5826 k = 0.3549 0.2049 0.5796 ( 1486 PWs) bands (ev): -21.6371 -21.6371 -8.3885 -8.3885 -6.5002 -6.5002 -6.2722 -6.2722 6.7002 6.7002 7.1907 7.1907 8.3440 8.3440 10.1311 10.1311 11.5088 11.5088 k = 0.3482 0.2010 0.5686 ( 1488 PWs) bands (ev): -21.6377 -21.6377 -8.3867 -8.3867 -6.4988 -6.4988 -6.2687 -6.2687 6.7558 6.7558 7.2053 7.2053 8.2858 8.2858 10.0603 10.0603 11.4334 11.4334 k = 0.3415 0.1972 0.5577 ( 1484 PWs) bands (ev): -21.6384 -21.6384 -8.3847 -8.3847 -6.4972 -6.4972 -6.2645 -6.2645 6.8114 6.8114 7.2139 7.2139 8.2299 8.2299 9.9932 9.9932 11.3570 11.3570 k = 0.3348 0.1933 0.5468 ( 1484 PWs) bands (ev): -21.6392 -21.6392 -8.3825 -8.3825 -6.4954 -6.4954 -6.2598 -6.2598 6.8660 6.8660 7.2171 7.2171 8.1763 8.1763 9.9299 9.9299 11.2797 11.2797 k = 0.3281 0.1894 0.5358 ( 1484 PWs) bands (ev): -21.6401 -21.6401 -8.3801 -8.3801 -6.4933 -6.4933 -6.2544 -6.2544 6.9176 6.9176 7.2165 7.2165 8.1252 8.1252 9.8703 9.8703 11.2020 11.2020 k = 0.3214 0.1856 0.5249 ( 1484 PWs) bands (ev): -21.6411 -21.6411 -8.3775 -8.3775 -6.4910 -6.4910 -6.2485 -6.2485 6.9620 6.9620 7.2162 7.2162 8.0768 8.0768 9.8146 9.8146 11.1238 11.1238 k = 0.3147 0.1817 0.5140 ( 1490 PWs) bands (ev): -21.6421 -21.6421 -8.3746 -8.3746 -6.4882 -6.4882 -6.2421 -6.2421 6.9918 6.9918 7.2240 7.2240 8.0310 8.0310 9.7627 9.7627 11.0455 11.0455 k = 0.3080 0.1778 0.5030 ( 1490 PWs) bands (ev): -21.6433 -21.6433 -8.3714 -8.3714 -6.4849 -6.4849 -6.2353 -6.2353 6.9983 6.9983 7.2484 7.2484 7.9881 7.9881 9.7147 9.7147 10.9672 10.9672 k = 0.3013 0.1740 0.4921 ( 1490 PWs) bands (ev): -21.6445 -21.6445 -8.3680 -8.3680 -6.4811 -6.4811 -6.2281 -6.2281 6.9809 6.9809 7.2908 7.2908 7.9481 7.9481 9.6707 9.6707 10.8890 10.8890 k = 0.2946 0.1701 0.4811 ( 1488 PWs) bands (ev): -21.6459 -21.6459 -8.3642 -8.3642 -6.4768 -6.4768 -6.2206 -6.2206 6.9456 6.9456 7.3454 7.3454 7.9111 7.9111 9.6306 9.6306 10.8111 10.8111 k = 0.2879 0.1662 0.4702 ( 1484 PWs) bands (ev): -21.6473 -21.6473 -8.3601 -8.3601 -6.4719 -6.4719 -6.2128 -6.2128 6.8981 6.8981 7.4070 7.4070 7.8774 7.8774 9.5944 9.5944 10.7336 10.7336 k = 0.2812 0.1624 0.4593 ( 1476 PWs) bands (ev): -21.6488 -21.6488 -8.3557 -8.3557 -6.4664 -6.4664 -6.2047 -6.2047 6.8417 6.8417 7.4730 7.4730 7.8469 7.8469 9.5623 9.5623 10.6566 10.6566 k = 0.2746 0.1585 0.4483 ( 1482 PWs) bands (ev): -21.6505 -21.6505 -8.3509 -8.3509 -6.4602 -6.4602 -6.1965 -6.1965 6.7784 6.7784 7.5416 7.5416 7.8199 7.8199 9.5341 9.5341 10.5803 10.5803 k = 0.2679 0.1546 0.4374 ( 1478 PWs) bands (ev): -21.6522 -21.6522 -8.3458 -8.3458 -6.4533 -6.4533 -6.1881 -6.1881 6.7095 6.7095 7.6118 7.6118 7.7967 7.7967 9.5099 9.5099 10.5048 10.5048 k = 0.2612 0.1508 0.4265 ( 1478 PWs) bands (ev): -21.6540 -21.6540 -8.3403 -8.3403 -6.4458 -6.4458 -6.1796 -6.1796 6.6360 6.6360 7.6817 7.6817 7.7789 7.7789 9.4897 9.4897 10.4302 10.4302 k = 0.2545 0.1469 0.4155 ( 1478 PWs) bands (ev): -21.6559 -21.6559 -8.3345 -8.3345 -6.4376 -6.4376 -6.1710 -6.1710 6.5587 6.5587 7.7357 7.7357 7.7817 7.7817 9.4734 9.4734 10.3565 10.3565 k = 0.2478 0.1430 0.4046 ( 1478 PWs) bands (ev): -21.6579 -21.6579 -8.3284 -8.3284 -6.4287 -6.4287 -6.1624 -6.1624 6.4781 6.4781 7.7370 7.7370 7.8414 7.8414 9.4612 9.4612 10.2840 10.2840 k = 0.2411 0.1392 0.3937 ( 1474 PWs) bands (ev): -21.6599 -21.6599 -8.3219 -8.3219 -6.4191 -6.4191 -6.1538 -6.1538 6.3950 6.3950 7.7293 7.7293 7.9144 7.9144 9.4529 9.4529 10.2126 10.2126 k = 0.2344 0.1353 0.3827 ( 1482 PWs) bands (ev): -21.6621 -21.6621 -8.3150 -8.3150 -6.4088 -6.4088 -6.1452 -6.1452 6.3097 6.3097 7.7236 7.7236 7.9893 7.9893 9.4485 9.4485 10.1425 10.1425 k = 0.2277 0.1315 0.3718 ( 1474 PWs) bands (ev): -21.6643 -21.6643 -8.3079 -8.3079 -6.3979 -6.3979 -6.1366 -6.1366 6.2227 6.2227 7.7211 7.7211 8.0647 8.0647 9.4480 9.4480 10.0738 10.0738 k = 0.2210 0.1276 0.3609 ( 1482 PWs) bands (ev): -21.6666 -21.6666 -8.3004 -8.3004 -6.3863 -6.3863 -6.1281 -6.1281 6.1344 6.1344 7.7219 7.7219 8.1401 8.1401 9.4513 9.4513 10.0064 10.0064 k = 0.2143 0.1237 0.3499 ( 1484 PWs) bands (ev): -21.6689 -21.6689 -8.2927 -8.2927 -6.3741 -6.3741 -6.1197 -6.1197 6.0451 6.0451 7.7262 7.7262 8.2151 8.2151 9.4584 9.4584 9.9406 9.9406 k = 0.2076 0.1199 0.3390 ( 1480 PWs) bands (ev): -21.6713 -21.6713 -8.2847 -8.2847 -6.3613 -6.3613 -6.1115 -6.1115 5.9552 5.9552 7.7340 7.7340 8.2895 8.2895 9.4693 9.4693 9.8764 9.8764 k = 0.2009 0.1160 0.3281 ( 1478 PWs) bands (ev): -21.6738 -21.6738 -8.2764 -8.2764 -6.3479 -6.3479 -6.1033 -6.1033 5.8650 5.8650 7.7453 7.7453 8.3627 8.3627 9.4837 9.4837 9.8140 9.8140 k = 0.1942 0.1121 0.3171 ( 1482 PWs) bands (ev): -21.6763 -21.6763 -8.2680 -8.2680 -6.3340 -6.3340 -6.0953 -6.0953 5.7747 5.7747 7.7600 7.7600 8.4344 8.4344 9.5015 9.5015 9.7534 9.7534 k = 0.1875 0.1083 0.3062 ( 1486 PWs) bands (ev): -21.6788 -21.6788 -8.2593 -8.2593 -6.3195 -6.3195 -6.0875 -6.0875 5.6847 5.6847 7.7781 7.7781 8.5042 8.5042 9.5222 9.5222 9.6953 9.6953 k = 0.1808 0.1044 0.2953 ( 1482 PWs) bands (ev): -21.6814 -21.6814 -8.2505 -8.2505 -6.3046 -6.3046 -6.0799 -6.0799 5.5950 5.5950 7.7996 7.7996 8.5716 8.5716 9.5441 9.5441 9.6413 9.6413 k = 0.1741 0.1005 0.2843 ( 1486 PWs) bands (ev): -21.6840 -21.6840 -8.2417 -8.2417 -6.2893 -6.2893 -6.0725 -6.0725 5.5060 5.5060 7.8243 7.8243 8.6360 8.6360 9.5526 9.5526 9.6059 9.6059 k = 0.1674 0.0967 0.2734 ( 1480 PWs) bands (ev): -21.6865 -21.6865 -8.2327 -8.2327 -6.2736 -6.2736 -6.0653 -6.0653 5.4180 5.4180 7.8522 7.8522 8.6970 8.6970 9.5162 9.5162 9.6205 9.6205 k = 0.1607 0.0928 0.2624 ( 1478 PWs) bands (ev): -21.6891 -21.6891 -8.2237 -8.2237 -6.2575 -6.2575 -6.0583 -6.0583 5.3310 5.3310 7.8832 7.8832 8.7540 8.7540 9.4675 9.4675 9.6525 9.6525 k = 0.1540 0.0889 0.2515 ( 1474 PWs) bands (ev): -21.6917 -21.6917 -8.2147 -8.2147 -6.2412 -6.2412 -6.0516 -6.0516 5.2454 5.2454 7.9172 7.9172 8.8062 8.8062 9.4186 9.4186 9.6896 9.6896 k = 0.1473 0.0851 0.2406 ( 1474 PWs) bands (ev): -21.6942 -21.6942 -8.2057 -8.2057 -6.2247 -6.2247 -6.0452 -6.0452 5.1613 5.1613 7.9540 7.9540 8.8530 8.8530 9.3713 9.3713 9.7302 9.7302 k = 0.1406 0.0812 0.2296 ( 1474 PWs) bands (ev): -21.6968 -21.6968 -8.1968 -8.1968 -6.2081 -6.2081 -6.0389 -6.0389 5.0790 5.0790 7.9935 7.9935 8.8939 8.8939 9.3257 9.3257 9.7737 9.7737 k = 0.1339 0.0773 0.2187 ( 1474 PWs) bands (ev): -21.6992 -21.6992 -8.1881 -8.1881 -6.1914 -6.1914 -6.0330 -6.0330 4.9986 4.9986 8.0355 8.0355 8.9282 8.9282 9.2823 9.2823 9.8197 9.8197 k = 0.1272 0.0735 0.2078 ( 1464 PWs) bands (ev): -21.7017 -21.7017 -8.1795 -8.1795 -6.1748 -6.1748 -6.0273 -6.0273 4.9204 4.9204 8.0798 8.0798 8.9555 8.9555 9.2411 9.2411 9.8681 9.8681 k = 0.1205 0.0696 0.1968 ( 1464 PWs) bands (ev): -21.7041 -21.7041 -8.1711 -8.1711 -6.1582 -6.1582 -6.0219 -6.0219 4.8446 4.8446 8.1261 8.1261 8.9753 8.9753 9.2023 9.2023 9.9184 9.9184 k = 0.1138 0.0657 0.1859 ( 1468 PWs) bands (ev): -21.7064 -21.7064 -8.1629 -8.1629 -6.1418 -6.1418 -6.0168 -6.0168 4.7714 4.7714 8.1743 8.1743 8.9875 8.9875 9.1662 9.1662 9.9705 9.9705 k = 0.1071 0.0619 0.1750 ( 1460 PWs) bands (ev): -21.7086 -21.7086 -8.1550 -8.1550 -6.1257 -6.1257 -6.0120 -6.0120 4.7010 4.7010 8.2239 8.2239 8.9922 8.9922 9.1328 9.1328 10.0239 10.0239 k = 0.1004 0.0580 0.1640 ( 1464 PWs) bands (ev): -21.7108 -21.7108 -8.1474 -8.1474 -6.1099 -6.1099 -6.0074 -6.0074 4.6336 4.6336 8.2746 8.2746 8.9898 8.9898 9.1024 9.1024 10.0783 10.0783 k = 0.0938 0.0541 0.1531 ( 1454 PWs) bands (ev): -21.7128 -21.7128 -8.1402 -8.1402 -6.0946 -6.0946 -6.0032 -6.0032 4.5694 4.5694 8.3262 8.3262 8.9809 8.9809 9.0749 9.0749 10.1333 10.1333 k = 0.0871 0.0503 0.1422 ( 1454 PWs) bands (ev): -21.7148 -21.7148 -8.1333 -8.1333 -6.0798 -6.0798 -5.9992 -5.9992 4.5086 4.5086 8.3781 8.3781 8.9670 8.9670 9.0499 9.0499 10.1885 10.1885 k = 0.0804 0.0464 0.1312 ( 1450 PWs) bands (ev): -21.7166 -21.7166 -8.1268 -8.1268 -6.0656 -6.0656 -5.9955 -5.9955 4.4514 4.4514 8.4298 8.4298 8.9498 8.9498 9.0267 9.0267 10.2433 10.2434 k = 0.0737 0.0425 0.1203 ( 1450 PWs) bands (ev): -21.7183 -21.7183 -8.1207 -8.1207 -6.0522 -6.0522 -5.9922 -5.9922 4.3980 4.3980 8.4809 8.4809 8.9309 8.9309 9.0048 9.0048 10.2974 10.2974 k = 0.0670 0.0387 0.1094 ( 1450 PWs) bands (ev): -21.7199 -21.7199 -8.1151 -8.1151 -6.0396 -6.0396 -5.9891 -5.9891 4.3485 4.3485 8.5308 8.5308 8.9117 8.9117 8.9837 8.9837 10.3500 10.3500 k = 0.0603 0.0348 0.0984 ( 1450 PWs) bands (ev): -21.7214 -21.7214 -8.1099 -8.1099 -6.0279 -6.0279 -5.9863 -5.9863 4.3032 4.3032 8.5787 8.5787 8.8929 8.8929 8.9637 8.9637 10.4006 10.4006 k = 0.0536 0.0309 0.0875 ( 1458 PWs) bands (ev): -21.7228 -21.7228 -8.1053 -8.1053 -6.0171 -6.0171 -5.9838 -5.9838 4.2622 4.2622 8.6239 8.6239 8.8753 8.8753 8.9450 8.9450 10.4485 10.4485 k = 0.0469 0.0271 0.0765 ( 1460 PWs) bands (ev): -21.7239 -21.7239 -8.1011 -8.1011 -6.0075 -6.0075 -5.9816 -5.9816 4.2257 4.2257 8.6658 8.6658 8.8591 8.8591 8.9280 8.9280 10.4930 10.4930 k = 0.0402 0.0232 0.0656 ( 1460 PWs) bands (ev): -21.7250 -21.7250 -8.0975 -8.0975 -5.9989 -5.9989 -5.9797 -5.9797 4.1937 4.1937 8.7033 8.7033 8.8446 8.8446 8.9134 8.9134 10.5335 10.5335 k = 0.0335 0.0193 0.0547 ( 1459 PWs) bands (ev): -21.7259 -21.7259 -8.0944 -8.0944 -5.9916 -5.9916 -5.9781 -5.9781 4.1665 4.1665 8.7356 8.7356 8.8319 8.8319 8.9016 8.9016 10.5692 10.5692 k = 0.0268 0.0155 0.0437 ( 1459 PWs) bands (ev): -21.7266 -21.7266 -8.0919 -8.0919 -5.9855 -5.9855 -5.9768 -5.9768 4.1440 4.1440 8.7618 8.7618 8.8213 8.8213 8.8931 8.8931 10.5995 10.5995 k = 0.0201 0.0116 0.0328 ( 1459 PWs) bands (ev): -21.7272 -21.7272 -8.0899 -8.0899 -5.9807 -5.9807 -5.9758 -5.9758 4.1265 4.1265 8.7810 8.7810 8.8129 8.8129 8.8882 8.8882 10.6237 10.6237 k = 0.0134 0.0077 0.0219 ( 1459 PWs) bands (ev): -21.7276 -21.7276 -8.0884 -8.0884 -5.9772 -5.9772 -5.9750 -5.9750 4.1139 4.1139 8.7934 8.7934 8.8068 8.8068 8.8864 8.8864 10.6415 10.6415 k = 0.0067 0.0039 0.0109 ( 1459 PWs) bands (ev): -21.7278 -21.7278 -8.0876 -8.0876 -5.9752 -5.9752 -5.9746 -5.9746 4.1063 4.1063 8.7999 8.7999 8.8031 8.8031 8.8865 8.8865 10.6523 10.6528 k = 0.0000 0.0000 0.0000 ( 1459 PWs) bands (ev): -21.7279 -21.7279 -8.0873 -8.0873 -5.9745 -5.9745 -5.9745 -5.9745 4.1038 4.1038 8.8018 8.8018 8.8018 8.8018 8.8867 8.8867 10.6559 10.6559 k = 0.0000 0.0000 0.0000 ( 1459 PWs) bands (ev): -21.7279 -21.7279 -8.0873 -8.0873 -5.9745 -5.9745 -5.9745 -5.9745 4.1038 4.1038 8.8018 8.8018 8.8018 8.8018 8.8867 8.8867 10.6559 10.6559 k = 0.0111 0.0064 0.0045 ( 1459 PWs) bands (ev): -21.7278 -21.7278 -8.0876 -8.0876 -5.9752 -5.9752 -5.9746 -5.9746 4.1064 4.1064 8.7999 8.7999 8.8031 8.8031 8.8865 8.8865 10.6536 10.6538 k = 0.0222 0.0128 0.0091 ( 1459 PWs) bands (ev): -21.7276 -21.7276 -8.0885 -8.0885 -5.9774 -5.9774 -5.9750 -5.9750 4.1142 4.1142 8.7934 8.7934 8.8067 8.8067 8.8864 8.8864 10.6468 10.6468 k = 0.0333 0.0192 0.0136 ( 1459 PWs) bands (ev): -21.7272 -21.7272 -8.0899 -8.0899 -5.9811 -5.9811 -5.9756 -5.9756 4.1272 4.1272 8.7811 8.7811 8.8127 8.8127 8.8880 8.8880 10.6357 10.6358 k = 0.0444 0.0257 0.0181 ( 1459 PWs) bands (ev): -21.7266 -21.7266 -8.0920 -8.0920 -5.9863 -5.9863 -5.9764 -5.9764 4.1453 4.1453 8.7619 8.7619 8.8210 8.8210 8.8928 8.8928 10.6207 10.6207 k = 0.0556 0.0321 0.0227 ( 1459 PWs) bands (ev): -21.7258 -21.7258 -8.0946 -8.0946 -5.9928 -5.9928 -5.9775 -5.9775 4.1684 4.1684 8.7358 8.7358 8.8314 8.8314 8.9010 8.9010 10.6020 10.6020 k = 0.0667 0.0385 0.0272 ( 1459 PWs) bands (ev): -21.7249 -21.7249 -8.0978 -8.0978 -6.0007 -6.0007 -5.9788 -5.9788 4.1965 4.1965 8.7036 8.7036 8.8438 8.8438 8.9125 8.9125 10.5804 10.5804 k = 0.0778 0.0449 0.0318 ( 1459 PWs) bands (ev): -21.7238 -21.7238 -8.1016 -8.1016 -6.0099 -6.0099 -5.9804 -5.9804 4.2294 4.2294 8.6663 8.6663 8.8578 8.8578 8.9266 8.9266 10.5564 10.5564 k = 0.0889 0.0513 0.0363 ( 1459 PWs) bands (ev): -21.7226 -21.7226 -8.1059 -8.1059 -6.0203 -6.0203 -5.9821 -5.9821 4.2669 4.2669 8.6247 8.6247 8.8733 8.8733 8.9430 8.9430 10.5306 10.5306 k = 0.1000 0.0577 0.0408 ( 1459 PWs) bands (ev): -21.7212 -21.7212 -8.1107 -8.1107 -6.0319 -6.0319 -5.9841 -5.9841 4.3089 4.3089 8.5799 8.5799 8.8899 8.8899 8.9612 8.9612 10.5040 10.5040 k = 0.1111 0.0642 0.0454 ( 1456 PWs) bands (ev): -21.7197 -21.7197 -8.1160 -8.1160 -6.0445 -6.0445 -5.9862 -5.9862 4.3552 4.3552 8.5326 8.5326 8.9071 8.9071 8.9806 8.9806 10.4773 10.4773 k = 0.1222 0.0706 0.0499 ( 1456 PWs) bands (ev): -21.7181 -21.7181 -8.1218 -8.1218 -6.0582 -6.0582 -5.9886 -5.9886 4.4056 4.4056 8.4836 8.4836 8.9246 8.9246 9.0007 9.0007 10.4515 10.4515 k = 0.1333 0.0770 0.0544 ( 1450 PWs) bands (ev): -21.7163 -21.7163 -8.1281 -8.1281 -6.0727 -6.0727 -5.9911 -5.9911 4.4598 4.4598 8.4336 8.4336 8.9417 8.9417 9.0209 9.0209 10.4274 10.4274 k = 0.1444 0.0834 0.0590 ( 1453 PWs) bands (ev): -21.7144 -21.7144 -8.1348 -8.1348 -6.0880 -6.0880 -5.9937 -5.9937 4.5175 4.5175 8.3832 8.3832 8.9579 8.9579 9.0405 9.0405 10.4062 10.4062 k = 0.1556 0.0898 0.0635 ( 1453 PWs) bands (ev): -21.7124 -21.7124 -8.1419 -8.1419 -6.1040 -6.1040 -5.9966 -5.9966 4.5785 4.5785 8.3332 8.3332 8.9727 8.9727 9.0588 9.0588 10.3889 10.3889 k = 0.1667 0.0962 0.0680 ( 1453 PWs) bands (ev): -21.7103 -21.7103 -8.1494 -8.1494 -6.1206 -6.1206 -5.9995 -5.9995 4.6423 4.6423 8.2841 8.2841 8.9852 8.9852 9.0751 9.0751 10.3764 10.3764 k = 0.1778 0.1026 0.0726 ( 1471 PWs) bands (ev): -21.7082 -21.7082 -8.1573 -8.1573 -6.1377 -6.1377 -6.0026 -6.0026 4.7088 4.7088 8.2364 8.2364 8.9951 8.9951 9.0886 9.0886 10.3699 10.3699 k = 0.1889 0.1091 0.0771 ( 1465 PWs) bands (ev): -21.7059 -21.7059 -8.1654 -8.1654 -6.1552 -6.1552 -6.0057 -6.0057 4.7773 4.7773 8.1907 8.1907 9.0017 9.0017 9.0986 9.0986 10.3703 10.3703 k = 0.2000 0.1155 0.0816 ( 1465 PWs) bands (ev): -21.7036 -21.7036 -8.1739 -8.1739 -6.1729 -6.1729 -6.0090 -6.0090 4.8476 4.8476 8.1474 8.1474 9.0047 9.0047 9.1046 9.1046 10.3782 10.3782 k = 0.2111 0.1219 0.0862 ( 1471 PWs) bands (ev): -21.7013 -21.7013 -8.1826 -8.1826 -6.1909 -6.1909 -6.0123 -6.0123 4.9192 4.9192 8.1070 8.1070 9.0040 9.0040 9.1063 9.1063 10.3942 10.3942 k = 0.2222 0.1283 0.0907 ( 1471 PWs) bands (ev): -21.6988 -21.6988 -8.1915 -8.1915 -6.2090 -6.2090 -6.0157 -6.0157 4.9916 4.9916 8.0700 8.0700 8.9993 8.9993 9.1034 9.1034 10.4187 10.4187 k = 0.2333 0.1347 0.0953 ( 1474 PWs) bands (ev): -21.6964 -21.6964 -8.2006 -8.2006 -6.2270 -6.2270 -6.0191 -6.0191 5.0642 5.0642 8.0369 8.0369 8.9909 8.9909 9.0962 9.0962 10.4514 10.4514 k = 0.2444 0.1411 0.0998 ( 1468 PWs) bands (ev): -21.6939 -21.6939 -8.2098 -8.2098 -6.2450 -6.2450 -6.0225 -6.0225 5.1365 5.1365 8.0080 8.0080 8.9791 8.9791 9.0850 9.0850 10.4923 10.4923 k = 0.2556 0.1475 0.1043 ( 1468 PWs) bands (ev): -21.6914 -21.6914 -8.2190 -8.2190 -6.2627 -6.2627 -6.0260 -6.0260 5.2079 5.2079 7.9838 7.9838 8.9642 8.9642 9.0701 9.0701 10.5409 10.5409 k = 0.2667 0.1540 0.1089 ( 1465 PWs) bands (ev): -21.6890 -21.6890 -8.2283 -8.2283 -6.2803 -6.2803 -6.0294 -6.0294 5.2779 5.2779 7.9647 7.9647 8.9467 8.9467 9.0522 9.0522 10.5965 10.5965 k = 0.2778 0.1604 0.1134 ( 1459 PWs) bands (ev): -21.6865 -21.6865 -8.2376 -8.2376 -6.2974 -6.2974 -6.0328 -6.0328 5.3458 5.3458 7.9509 7.9509 8.9270 8.9270 9.0318 9.0318 10.6586 10.6586 k = 0.2889 0.1668 0.1179 ( 1459 PWs) bands (ev): -21.6841 -21.6841 -8.2469 -8.2469 -6.3142 -6.3142 -6.0361 -6.0361 5.4110 5.4110 7.9429 7.9429 8.9058 8.9058 9.0096 9.0096 10.7265 10.7265 k = 0.3000 0.1732 0.1225 ( 1459 PWs) bands (ev): -21.6817 -21.6817 -8.2560 -8.2560 -6.3304 -6.3304 -6.0394 -6.0394 5.4730 5.4730 7.9407 7.9407 8.8834 8.8834 8.9862 8.9862 10.7994 10.7994 k = 0.3111 0.1796 0.1270 ( 1465 PWs) bands (ev): -21.6793 -21.6793 -8.2650 -8.2650 -6.3461 -6.3461 -6.0426 -6.0426 5.5313 5.5313 7.9445 7.9445 8.8603 8.8603 8.9619 8.9619 10.8766 10.8766 k = 0.3222 0.1860 0.1315 ( 1465 PWs) bands (ev): -21.6771 -21.6771 -8.2737 -8.2737 -6.3612 -6.3612 -6.0457 -6.0457 5.5855 5.5855 7.9542 7.9542 8.8368 8.8368 8.9374 8.9374 10.9576 10.9576 k = 0.3333 0.1925 0.1361 ( 1477 PWs) bands (ev): -21.6749 -21.6749 -8.2823 -8.2823 -6.3757 -6.3757 -6.0487 -6.0487 5.6353 5.6353 7.9698 7.9698 8.8135 8.8135 8.9128 8.9128 11.0415 11.0415 k = 0.3444 0.1989 0.1406 ( 1465 PWs) bands (ev): -21.6727 -21.6727 -8.2905 -8.2905 -6.3894 -6.3894 -6.0516 -6.0516 5.6804 5.6804 7.9908 7.9908 8.7905 8.7905 8.8888 8.8888 11.1278 11.1278 k = 0.3556 0.2053 0.1452 ( 1465 PWs) bands (ev): -21.6707 -21.6707 -8.2984 -8.2984 -6.4023 -6.4023 -6.0543 -6.0543 5.7207 5.7207 8.0167 8.0167 8.7681 8.7681 8.8654 8.8654 11.2156 11.2156 k = 0.3667 0.2117 0.1497 ( 1471 PWs) bands (ev): -21.6688 -21.6688 -8.3058 -8.3058 -6.4145 -6.4145 -6.0569 -6.0569 5.7564 5.7564 8.0469 8.0469 8.7467 8.7467 8.8429 8.8429 11.3041 11.3041 k = 0.3778 0.2181 0.1542 ( 1471 PWs) bands (ev): -21.6670 -21.6670 -8.3129 -8.3129 -6.4258 -6.4258 -6.0594 -6.0594 5.7875 5.7875 8.0805 8.0805 8.7263 8.7263 8.8216 8.8216 11.3926 11.3926 k = 0.3889 0.2245 0.1588 ( 1471 PWs) bands (ev): -21.6653 -21.6653 -8.3195 -8.3195 -6.4362 -6.4362 -6.0616 -6.0616 5.8143 5.8143 8.1165 8.1165 8.7072 8.7072 8.8017 8.8017 11.4800 11.4800 k = 0.4000 0.2309 0.1633 ( 1471 PWs) bands (ev): -21.6638 -21.6638 -8.3256 -8.3256 -6.4457 -6.4457 -6.0637 -6.0637 5.8371 5.8371 8.1539 8.1539 8.6895 8.6895 8.7833 8.7833 11.5653 11.5653 k = 0.4111 0.2374 0.1678 ( 1486 PWs) bands (ev): -21.6624 -21.6624 -8.3312 -8.3312 -6.4543 -6.4543 -6.0656 -6.0656 5.8563 5.8563 8.1915 8.1915 8.6733 8.6733 8.7665 8.7665 11.6473 11.6473 k = 0.4222 0.2438 0.1724 ( 1486 PWs) bands (ev): -21.6612 -21.6612 -8.3361 -8.3361 -6.4619 -6.4619 -6.0673 -6.0673 5.8721 5.8721 8.2282 8.2282 8.6588 8.6588 8.7515 8.7515 11.7249 11.7249 k = 0.4333 0.2502 0.1769 ( 1486 PWs) bands (ev): -21.6601 -21.6601 -8.3405 -8.3405 -6.4685 -6.4685 -6.0687 -6.0687 5.8850 5.8850 8.2628 8.2628 8.6461 8.6461 8.7383 8.7383 11.7966 11.7966 k = 0.4444 0.2566 0.1814 ( 1486 PWs) bands (ev): -21.6591 -21.6591 -8.3443 -8.3443 -6.4742 -6.4742 -6.0700 -6.0700 5.8953 5.8953 8.2942 8.2942 8.6352 8.6352 8.7270 8.7270 11.8609 11.8609 k = 0.4556 0.2630 0.1860 ( 1486 PWs) bands (ev): -21.6583 -21.6583 -8.3474 -8.3474 -6.4788 -6.4788 -6.0710 -6.0710 5.9033 5.9033 8.3214 8.3214 8.6262 8.6262 8.7176 8.7176 11.9162 11.9162 k = 0.4667 0.2694 0.1905 ( 1474 PWs) bands (ev): -21.6577 -21.6577 -8.3498 -8.3498 -6.4824 -6.4824 -6.0718 -6.0718 5.9093 5.9093 8.3436 8.3436 8.6192 8.6192 8.7103 8.7103 11.9613 11.9613 k = 0.4778 0.2758 0.1951 ( 1476 PWs) bands (ev): -21.6573 -21.6573 -8.3515 -8.3515 -6.4850 -6.4850 -6.0724 -6.0724 5.9134 5.9134 8.3600 8.3600 8.6141 8.6141 8.7051 8.7051 11.9946 11.9946 k = 0.4889 0.2823 0.1996 ( 1476 PWs) bands (ev): -21.6570 -21.6570 -8.3526 -8.3526 -6.4865 -6.4865 -6.0728 -6.0728 5.9158 5.9158 8.3700 8.3700 8.6111 8.6111 8.7019 8.7019 12.0150 12.0150 k = 0.5000 0.2887 0.2041 ( 1476 PWs) bands (ev): -21.6569 -21.6569 -8.3529 -8.3529 -6.4871 -6.4871 -6.0729 -6.0729 5.9166 5.9166 8.3734 8.3734 8.6101 8.6101 8.7009 8.7009 12.0219 12.0219 k = 0.5000 0.2887 0.2041 ( 1476 PWs) bands (ev): -21.6569 -21.6569 -8.3529 -8.3529 -6.4871 -6.4871 -6.0729 -6.0729 5.9166 5.9166 8.3734 8.3734 8.6101 8.6101 8.7009 8.7009 12.0219 12.0219 k = 0.5039 0.2774 0.2105 ( 1476 PWs) bands (ev): -21.6569 -21.6569 -8.3530 -8.3530 -6.4871 -6.4871 -6.0734 -6.0734 5.9192 5.9192 8.3660 8.3660 8.6121 8.6121 8.7023 8.7023 12.0216 12.0216 k = 0.5078 0.2661 0.2169 ( 1476 PWs) bands (ev): -21.6568 -21.6568 -8.3531 -8.3531 -6.4872 -6.4872 -6.0748 -6.0748 5.9273 5.9273 8.3448 8.3448 8.6174 8.6174 8.7065 8.7065 12.0206 12.0206 k = 0.5117 0.2548 0.2233 ( 1476 PWs) bands (ev): -21.6566 -21.6566 -8.3534 -8.3534 -6.4873 -6.4873 -6.0773 -6.0773 5.9406 5.9406 8.3121 8.3121 8.6245 8.6245 8.7130 8.7130 12.0185 12.0185 k = 0.5156 0.2436 0.2296 ( 1480 PWs) bands (ev): -21.6563 -21.6563 -8.3538 -8.3538 -6.4875 -6.4875 -6.0806 -6.0806 5.9592 5.9592 8.2703 8.2703 8.6308 8.6308 8.7222 8.7222 12.0143 12.0143 k = 0.5195 0.2323 0.2360 ( 1480 PWs) bands (ev): -21.6559 -21.6559 -8.3543 -8.3543 -6.4877 -6.4877 -6.0849 -6.0849 5.9829 5.9829 8.2215 8.2215 8.6339 8.6339 8.7354 8.7354 12.0070 12.0070 k = 0.5234 0.2210 0.2424 ( 1480 PWs) bands (ev): -21.6555 -21.6555 -8.3549 -8.3549 -6.4880 -6.4880 -6.0900 -6.0900 6.0115 6.0115 8.1673 8.1673 8.6314 8.6314 8.7541 8.7541 11.9962 11.9962 k = 0.5273 0.2097 0.2488 ( 1478 PWs) bands (ev): -21.6549 -21.6549 -8.3555 -8.3555 -6.4883 -6.4883 -6.0959 -6.0959 6.0450 6.0450 8.1090 8.1090 8.6226 8.6226 8.7786 8.7786 11.9821 11.9821 k = 0.5312 0.1985 0.2552 ( 1486 PWs) bands (ev): -21.6544 -21.6544 -8.3564 -8.3564 -6.4886 -6.4886 -6.1026 -6.1026 6.0830 6.0830 8.0475 8.0475 8.6076 8.6076 8.8089 8.8089 11.9650 11.9650 k = 0.5352 0.1872 0.2615 ( 1481 PWs) bands (ev): -21.6537 -21.6537 -8.3573 -8.3573 -6.4890 -6.4890 -6.1100 -6.1100 6.1254 6.1254 7.9837 7.9837 8.5873 8.5873 8.8444 8.8444 11.9456 11.9456 k = 0.5391 0.1759 0.2679 ( 1481 PWs) bands (ev): -21.6530 -21.6530 -8.3583 -8.3583 -6.4893 -6.4893 -6.1180 -6.1180 6.1717 6.1717 7.9185 7.9185 8.5624 8.5624 8.8848 8.8848 11.9242 11.9242 k = 0.5430 0.1646 0.2743 ( 1477 PWs) bands (ev): -21.6522 -21.6522 -8.3594 -8.3594 -6.4897 -6.4897 -6.1265 -6.1265 6.2216 6.2216 7.8523 7.8523 8.5339 8.5339 8.9296 8.9296 11.9014 11.9014 k = 0.5469 0.1534 0.2807 ( 1480 PWs) bands (ev): -21.6514 -21.6514 -8.3607 -8.3607 -6.4902 -6.4902 -6.1355 -6.1355 6.2747 6.2747 7.7860 7.7860 8.5024 8.5024 8.9786 8.9786 11.8773 11.8773 k = 0.5508 0.1421 0.2870 ( 1481 PWs) bands (ev): -21.6505 -21.6505 -8.3620 -8.3620 -6.4906 -6.4906 -6.1449 -6.1449 6.3303 6.3303 7.7199 7.7199 8.4690 8.4690 9.0317 9.0317 11.8525 11.8525 k = 0.5547 0.1308 0.2934 ( 1481 PWs) bands (ev): -21.6496 -21.6496 -8.3634 -8.3634 -6.4910 -6.4910 -6.1546 -6.1546 6.3878 6.3878 7.6548 7.6548 8.4345 8.4345 9.0887 9.0887 11.8271 11.8271 k = 0.5586 0.1195 0.2998 ( 1483 PWs) bands (ev): -21.6487 -21.6487 -8.3650 -8.3650 -6.4915 -6.4915 -6.1645 -6.1645 6.4464 6.4464 7.5911 7.5911 8.3997 8.3997 9.1492 9.1492 11.8016 11.8016 k = 0.5625 0.1083 0.3062 ( 1477 PWs) bands (ev): -21.6477 -21.6477 -8.3666 -8.3666 -6.4919 -6.4919 -6.1746 -6.1746 6.5050 6.5050 7.5295 7.5295 8.3657 8.3657 9.2132 9.2132 11.7762 11.7762 k = 0.5664 0.0970 0.3126 ( 1480 PWs) bands (ev): -21.6468 -21.6468 -8.3683 -8.3683 -6.4924 -6.4924 -6.1846 -6.1846 6.5623 6.5623 7.4707 7.4707 8.3333 8.3333 9.2804 9.2804 11.7513 11.7513 k = 0.5703 0.0857 0.3189 ( 1480 PWs) bands (ev): -21.6458 -21.6458 -8.3701 -8.3701 -6.4928 -6.4928 -6.1945 -6.1945 6.6168 6.6168 7.4155 7.4155 8.3036 8.3036 9.3506 9.3506 11.7272 11.7272 k = 0.5742 0.0744 0.3253 ( 1482 PWs) bands (ev): -21.6448 -21.6448 -8.3719 -8.3719 -6.4933 -6.4933 -6.2043 -6.2043 6.6665 6.6665 7.3650 7.3650 8.2778 8.2778 9.4234 9.4234 11.7043 11.7043 k = 0.5781 0.0631 0.3317 ( 1482 PWs) bands (ev): -21.6438 -21.6438 -8.3738 -8.3738 -6.4939 -6.4939 -6.2138 -6.2138 6.7090 6.7090 7.3203 7.3203 8.2570 8.2570 9.4985 9.4985 11.6828 11.6828 k = 0.5820 0.0519 0.3381 ( 1487 PWs) bands (ev): -21.6429 -21.6429 -8.3757 -8.3757 -6.4945 -6.4945 -6.2229 -6.2229 6.7418 6.7418 7.2829 7.2829 8.2425 8.2425 9.5756 9.5756 11.6632 11.6632 k = 0.5859 0.0406 0.3445 ( 1485 PWs) bands (ev): -21.6420 -21.6420 -8.3776 -8.3776 -6.4951 -6.4951 -6.2315 -6.2315 6.7625 6.7625 7.2536 7.2536 8.2353 8.2353 9.6541 9.6541 11.6459 11.6459 k = 0.5898 0.0293 0.3508 ( 1480 PWs) bands (ev): -21.6410 -21.6410 -8.3795 -8.3795 -6.4958 -6.4958 -6.2396 -6.2396 6.7700 6.7700 7.2327 7.2327 8.2363 8.2363 9.7336 9.7336 11.6314 11.6314 k = 0.5938 0.0180 0.3572 ( 1484 PWs) bands (ev): -21.6402 -21.6402 -8.3814 -8.3814 -6.4966 -6.4966 -6.2471 -6.2471 6.7648 6.7648 7.2185 7.2185 8.2462 8.2462 9.8134 9.8134 11.6203 11.6203 k = 0.5977 0.0068 0.3636 ( 1488 PWs) bands (ev): -21.6394 -21.6394 -8.3832 -8.3832 -6.4974 -6.4974 -6.2538 -6.2538 6.7490 6.7490 7.2086 7.2086 8.2649 8.2649 9.8929 9.8929 11.6130 11.6130 k = 0.6016-0.0045 0.3700 ( 1492 PWs) bands (ev): -21.6386 -21.6386 -8.3850 -8.3850 -6.4983 -6.4983 -6.2598 -6.2598 6.7256 6.7256 7.2000 7.2000 8.2917 8.2917 9.9713 9.9713 11.6102 11.6102 k = 0.6055-0.0158 0.3764 ( 1494 PWs) bands (ev): -21.6379 -21.6379 -8.3867 -8.3867 -6.4993 -6.4993 -6.2651 -6.2651 6.6972 6.6972 7.1906 7.1906 8.3253 8.3253 10.0476 10.0476 11.6126 11.6126 k = 0.6094-0.0271 0.3827 ( 1490 PWs) bands (ev): -21.6373 -21.6373 -8.3883 -8.3883 -6.5003 -6.5003 -6.2694 -6.2694 6.6661 6.6661 7.1793 7.1793 8.3640 8.3640 10.1210 10.1210 11.6210 11.6210 k = 0.6133-0.0383 0.3891 ( 1488 PWs) bands (ev): -21.6367 -21.6367 -8.3897 -8.3897 -6.5013 -6.5013 -6.2730 -6.2730 6.6337 6.6337 7.1657 7.1657 8.4059 8.4059 10.1903 10.1903 11.6357 11.6357 k = 0.6172-0.0496 0.3955 ( 1484 PWs) bands (ev): -21.6363 -21.6363 -8.3909 -8.3909 -6.5023 -6.5023 -6.2756 -6.2756 6.6011 6.6011 7.1500 7.1500 8.4489 8.4489 10.2547 10.2547 11.6571 11.6571 k = 0.6211-0.0609 0.4019 ( 1480 PWs) bands (ev): -21.6359 -21.6359 -8.3920 -8.3920 -6.5033 -6.5033 -6.2774 -6.2774 6.5690 6.5690 7.1326 7.1326 8.4910 8.4910 10.3132 10.3132 11.6844 11.6844 k = 0.6250-0.0722 0.4082 ( 1480 PWs) bands (ev): -21.6356 -21.6356 -8.3929 -8.3929 -6.5041 -6.5041 -6.2784 -6.2784 6.5377 6.5377 7.1141 7.1141 8.5306 8.5306 10.3652 10.3652 11.7150 11.7150 k = 0.6250-0.0722 0.4082 ( 1480 PWs) bands (ev): -21.6356 -21.6356 -8.3929 -8.3929 -6.5041 -6.5041 -6.2784 -6.2784 6.5377 6.5377 7.1141 7.1141 8.5306 8.5306 10.3652 10.3652 11.7150 11.7150 k = 0.6184-0.0684 0.4190 ( 1483 PWs) bands (ev): -21.6356 -21.6356 -8.3929 -8.3929 -6.5040 -6.5040 -6.2788 -6.2788 6.5396 6.5396 7.1155 7.1155 8.5273 8.5273 10.3551 10.3551 11.7218 11.7218 k = 0.6118-0.0646 0.4297 ( 1483 PWs) bands (ev): -21.6356 -21.6356 -8.3929 -8.3929 -6.5036 -6.5036 -6.2797 -6.2797 6.5453 6.5453 7.1199 7.1199 8.5175 8.5175 10.3261 10.3261 11.7374 11.7374 k = 0.6053-0.0608 0.4405 ( 1481 PWs) bands (ev): -21.6355 -21.6355 -8.3930 -8.3930 -6.5028 -6.5028 -6.2812 -6.2812 6.5547 6.5547 7.1274 7.1274 8.5014 8.5014 10.2811 10.2811 11.7587 11.7587 k = 0.5987-0.0570 0.4512 ( 1481 PWs) bands (ev): -21.6354 -21.6354 -8.3931 -8.3931 -6.5018 -6.5018 -6.2833 -6.2833 6.5673 6.5673 7.1380 7.1380 8.4793 8.4793 10.2238 10.2238 11.7864 11.7864 k = 0.5921-0.0532 0.4620 ( 1480 PWs) bands (ev): -21.6353 -21.6353 -8.3932 -8.3932 -6.5006 -6.5006 -6.2860 -6.2860 6.5829 6.5829 7.1520 7.1520 8.4516 8.4516 10.1577 10.1577 11.8206 11.8206 k = 0.5855-0.0494 0.4727 ( 1480 PWs) bands (ev): -21.6352 -21.6352 -8.3933 -8.3933 -6.4991 -6.4991 -6.2891 -6.2891 6.6009 6.6009 7.1697 7.1697 8.4188 8.4188 10.0862 10.0862 11.8610 11.8610 k = 0.5789-0.0456 0.4835 ( 1484 PWs) bands (ev): -21.6351 -21.6351 -8.3935 -8.3935 -6.4974 -6.4974 -6.2926 -6.2926 6.6207 6.6207 7.1914 7.1914 8.3814 8.3814 10.0116 10.0116 11.9070 11.9070 k = 0.5724-0.0418 0.4942 ( 1487 PWs) bands (ev): -21.6349 -21.6349 -8.3936 -8.3936 -6.4955 -6.4955 -6.2965 -6.2965 6.6417 6.6417 7.2173 7.2173 8.3400 8.3400 9.9362 9.9362 11.9580 11.9580 k = 0.5658-0.0380 0.5049 ( 1486 PWs) bands (ev): -21.6348 -21.6348 -8.3938 -8.3938 -6.4935 -6.4935 -6.3006 -6.3006 6.6631 6.6631 7.2478 7.2478 8.2952 8.2952 9.8614 9.8614 12.0133 12.0133 k = 0.5592-0.0342 0.5157 ( 1484 PWs) bands (ev): -21.6346 -21.6346 -8.3940 -8.3940 -6.4914 -6.4914 -6.3049 -6.3049 6.6841 6.6841 7.2830 7.2830 8.2474 8.2474 9.7887 9.7887 12.0718 12.0718 k = 0.5526-0.0304 0.5264 ( 1482 PWs) bands (ev): -21.6344 -21.6344 -8.3943 -8.3943 -6.4892 -6.4892 -6.3093 -6.3093 6.7043 6.7043 7.3229 7.3229 8.1974 8.1974 9.7193 9.7193 12.1329 12.1329 k = 0.5461-0.0266 0.5372 ( 1484 PWs) bands (ev): -21.6343 -21.6343 -8.3945 -8.3945 -6.4871 -6.4871 -6.3136 -6.3136 6.7230 6.7230 7.3673 7.3673 8.1455 8.1455 9.6543 9.6543 12.1953 12.1953 k = 0.5395-0.0228 0.5479 ( 1478 PWs) bands (ev): -21.6341 -21.6341 -8.3947 -8.3947 -6.4850 -6.4850 -6.3177 -6.3177 6.7398 6.7398 7.4158 7.4158 8.0924 8.0924 9.5946 9.5946 12.2578 12.2578 k = 0.5329-0.0190 0.5587 ( 1478 PWs) bands (ev): -21.6339 -21.6339 -8.3949 -8.3949 -6.4831 -6.4831 -6.3215 -6.3215 6.7543 6.7543 7.4676 7.4676 8.0385 8.0385 9.5412 9.5412 12.3188 12.3188 k = 0.5263-0.0152 0.5694 ( 1474 PWs) bands (ev): -21.6338 -21.6338 -8.3951 -8.3951 -6.4815 -6.4815 -6.3248 -6.3248 6.7664 6.7664 7.5218 7.5218 7.9846 7.9846 9.4953 9.4953 12.3761 12.3761 k = 0.5197-0.0114 0.5801 ( 1472 PWs) bands (ev): -21.6337 -21.6337 -8.3953 -8.3953 -6.4801 -6.4801 -6.3276 -6.3276 6.7760 6.7760 7.5768 7.5768 7.9313 7.9313 9.4579 9.4579 12.4271 12.4271 k = 0.5132-0.0076 0.5909 ( 1474 PWs) bands (ev): -21.6336 -21.6336 -8.3954 -8.3954 -6.4791 -6.4791 -6.3297 -6.3297 6.7828 6.7828 7.6303 7.6303 7.8802 7.8802 9.4299 9.4299 12.4682 12.4682 k = 0.5066-0.0038 0.6016 ( 1480 PWs) bands (ev): -21.6336 -21.6336 -8.3955 -8.3955 -6.4784 -6.4784 -6.3309 -6.3309 6.7870 6.7870 7.6770 7.6770 7.8358 7.8358 9.4124 9.4124 12.4953 12.4953 k = 0.5000-0.0000 0.6124 ( 1480 PWs) bands (ev): -21.6335 -21.6335 -8.3956 -8.3956 -6.4782 -6.4782 -6.3314 -6.3314 6.7884 6.7884 7.6994 7.6994 7.8143 7.8143 9.4064 9.4064 12.5049 12.5049 k = 0.5000-0.0000 0.6124 ( 1480 PWs) bands (ev): -21.6335 -21.6335 -8.3956 -8.3956 -6.4782 -6.4782 -6.3314 -6.3314 6.7884 6.7884 7.6994 7.6994 7.8143 7.8143 9.4064 9.4064 12.5049 12.5049 k = 0.5000 0.0078 0.6013 ( 1480 PWs) bands (ev): -21.6336 -21.6336 -8.3954 -8.3954 -6.4784 -6.4784 -6.3309 -6.3309 6.7902 6.7902 7.6974 7.6974 7.8124 7.8124 9.4106 9.4106 12.4845 12.4845 k = 0.5000 0.0156 0.5903 ( 1474 PWs) bands (ev): -21.6337 -21.6337 -8.3951 -8.3951 -6.4788 -6.4788 -6.3293 -6.3293 6.7955 6.7955 7.6903 7.6903 7.8081 7.8081 9.4228 9.4228 12.4263 12.4263 k = 0.5000 0.0234 0.5793 ( 1470 PWs) bands (ev): -21.6339 -21.6339 -8.3946 -8.3946 -6.4794 -6.4794 -6.3268 -6.3268 6.8045 6.8045 7.6752 7.6752 7.8048 7.8048 9.4422 9.4422 12.3385 12.3385 k = 0.5000 0.0312 0.5682 ( 1472 PWs) bands (ev): -21.6342 -21.6342 -8.3939 -8.3939 -6.4802 -6.4802 -6.3232 -6.3232 6.8169 6.8169 7.6495 7.6495 7.8060 7.8060 9.4674 9.4674 12.2314 12.2314 k = 0.5000 0.0390 0.5572 ( 1478 PWs) bands (ev): -21.6346 -21.6346 -8.3931 -8.3931 -6.4812 -6.4812 -6.3188 -6.3188 6.8329 6.8329 7.6129 7.6129 7.8131 7.8131 9.4967 9.4967 12.1143 12.1143 k = 0.5000 0.0468 0.5462 ( 1480 PWs) bands (ev): -21.6350 -21.6350 -8.3920 -8.3920 -6.4822 -6.4822 -6.3136 -6.3136 6.8524 6.8524 7.5672 7.5672 7.8255 7.8255 9.5280 9.5280 11.9948 11.9948 k = 0.5000 0.0546 0.5351 ( 1478 PWs) bands (ev): -21.6356 -21.6356 -8.3908 -8.3908 -6.4834 -6.4834 -6.3075 -6.3075 6.8753 6.8753 7.5142 7.5142 7.8423 7.8423 9.5591 9.5591 11.8783 11.8783 k = 0.5000 0.0624 0.5241 ( 1482 PWs) bands (ev): -21.6362 -21.6362 -8.3894 -8.3894 -6.4845 -6.4845 -6.3008 -6.3008 6.9015 6.9015 7.4555 7.4555 7.8630 7.8630 9.5878 9.5878 11.7690 11.7690 k = 0.5000 0.0702 0.5131 ( 1482 PWs) bands (ev): -21.6368 -21.6368 -8.3880 -8.3880 -6.4856 -6.4856 -6.2934 -6.2934 6.9309 6.9309 7.3924 7.3924 7.8870 7.8870 9.6116 9.6116 11.6704 11.6704 k = 0.5000 0.0780 0.5020 ( 1484 PWs) bands (ev): -21.6375 -21.6375 -8.3864 -8.3864 -6.4867 -6.4867 -6.2854 -6.2854 6.9633 6.9633 7.3262 7.3262 7.9140 7.9140 9.6282 9.6282 11.5853 11.5853 k = 0.5000 0.0858 0.4910 ( 1490 PWs) bands (ev): -21.6383 -21.6383 -8.3847 -8.3847 -6.4876 -6.4876 -6.2769 -6.2769 6.9983 6.9983 7.2580 7.2580 7.9437 7.9437 9.6354 9.6354 11.5160 11.5160 k = 0.5000 0.0936 0.4800 ( 1492 PWs) bands (ev): -21.6392 -21.6392 -8.3829 -8.3829 -6.4885 -6.4885 -6.2679 -6.2679 7.0341 7.0341 7.1903 7.1903 7.9760 7.9760 9.6318 9.6318 11.4642 11.4642 k = 0.5000 0.1014 0.4689 ( 1490 PWs) bands (ev): -21.6400 -21.6400 -8.3811 -8.3811 -6.4893 -6.4893 -6.2585 -6.2585 7.0585 7.0585 7.1356 7.1356 8.0105 8.0105 9.6164 9.6164 11.4304 11.4304 k = 0.5000 0.1092 0.4579 ( 1492 PWs) bands (ev): -21.6409 -21.6409 -8.3792 -8.3792 -6.4899 -6.4899 -6.2488 -6.2488 7.0216 7.0216 7.1443 7.1443 8.0471 8.0471 9.5894 9.5894 11.4142 11.4142 k = 0.5000 0.1170 0.4469 ( 1492 PWs) bands (ev): -21.6419 -21.6419 -8.3773 -8.3773 -6.4904 -6.4904 -6.2388 -6.2388 6.9537 6.9537 7.1866 7.1866 8.0854 8.0854 9.5519 9.5519 11.4144 11.4144 k = 0.5000 0.1248 0.4358 ( 1486 PWs) bands (ev): -21.6428 -21.6428 -8.3754 -8.3754 -6.4908 -6.4908 -6.2285 -6.2285 6.8815 6.8815 7.2359 7.2359 8.1253 8.1253 9.5054 9.5054 11.4289 11.4289 k = 0.5000 0.1326 0.4248 ( 1484 PWs) bands (ev): -21.6438 -21.6438 -8.3736 -8.3736 -6.4911 -6.4911 -6.2180 -6.2180 6.8087 6.8087 7.2888 7.2888 8.1665 8.1665 9.4521 9.4521 11.4550 11.4550 k = 0.5000 0.1404 0.4138 ( 1484 PWs) bands (ev): -21.6448 -21.6448 -8.3717 -8.3717 -6.4912 -6.4912 -6.2075 -6.2075 6.7362 6.7362 7.3445 7.3445 8.2086 8.2086 9.3939 9.3939 11.4903 11.4903 k = 0.5000 0.1482 0.4027 ( 1482 PWs) bands (ev): -21.6458 -21.6458 -8.3699 -8.3699 -6.4913 -6.4913 -6.1968 -6.1968 6.6647 6.6647 7.4028 7.4028 8.2512 8.2512 9.3329 9.3329 11.5322 11.5322 k = 0.5000 0.1560 0.3917 ( 1484 PWs) bands (ev): -21.6468 -21.6468 -8.3682 -8.3682 -6.4912 -6.4912 -6.1862 -6.1862 6.5945 6.5945 7.4631 7.4631 8.2941 8.2941 9.2706 9.2706 11.5785 11.5785 k = 0.5000 0.1638 0.3807 ( 1482 PWs) bands (ev): -21.6477 -21.6477 -8.3665 -8.3665 -6.4911 -6.4911 -6.1757 -6.1757 6.5261 6.5261 7.5253 7.5253 8.3367 8.3367 9.2084 9.2084 11.6271 11.6271 k = 0.5000 0.1716 0.3696 ( 1482 PWs) bands (ev): -21.6487 -21.6487 -8.3649 -8.3649 -6.4909 -6.4909 -6.1653 -6.1653 6.4599 6.4599 7.5891 7.5891 8.3786 8.3786 9.1475 9.1475 11.6765 11.6765 k = 0.5000 0.1794 0.3586 ( 1482 PWs) bands (ev): -21.6496 -21.6496 -8.3634 -8.3634 -6.4906 -6.4906 -6.1551 -6.1551 6.3961 6.3961 7.6541 7.6541 8.4194 8.4194 9.0886 9.0886 11.7250 11.7250 k = 0.5000 0.1872 0.3476 ( 1480 PWs) bands (ev): -21.6505 -21.6505 -8.3620 -8.3620 -6.4903 -6.4903 -6.1452 -6.1452 6.3352 6.3352 7.7201 7.7201 8.4585 8.4585 9.0325 9.0325 11.7717 11.7717 k = 0.5000 0.1951 0.3365 ( 1480 PWs) bands (ev): -21.6514 -21.6514 -8.3606 -8.3606 -6.4900 -6.4900 -6.1356 -6.1356 6.2773 6.2773 7.7865 7.7865 8.4953 8.4953 8.9796 8.9796 11.8155 11.8155 k = 0.5000 0.2029 0.3255 ( 1482 PWs) bands (ev): -21.6522 -21.6522 -8.3594 -8.3594 -6.4897 -6.4897 -6.1265 -6.1265 6.2229 6.2229 7.8531 7.8531 8.5291 8.5291 8.9305 8.9305 11.8558 11.8558 k = 0.5000 0.2107 0.3145 ( 1482 PWs) bands (ev): -21.6530 -21.6530 -8.3583 -8.3583 -6.4893 -6.4893 -6.1179 -6.1179 6.1722 6.1722 7.9193 7.9193 8.5594 8.5594 8.8855 8.8855 11.8921 11.8921 k = 0.5000 0.2185 0.3034 ( 1482 PWs) bands (ev): -21.6537 -21.6537 -8.3573 -8.3573 -6.4889 -6.4889 -6.1099 -6.1099 6.1254 6.1254 7.9845 7.9845 8.5855 8.5855 8.8449 8.8449 11.9241 11.9241 k = 0.5000 0.2263 0.2924 ( 1486 PWs) bands (ev): -21.6544 -21.6544 -8.3563 -8.3563 -6.4886 -6.4886 -6.1025 -6.1025 6.0829 6.0829 8.0482 8.0482 8.6066 8.6066 8.8092 8.8092 11.9516 11.9516 k = 0.5000 0.2341 0.2814 ( 1482 PWs) bands (ev): -21.6550 -21.6550 -8.3555 -8.3555 -6.4883 -6.4883 -6.0958 -6.0958 6.0448 6.0448 8.1095 8.1095 8.6221 8.6221 8.7788 8.7788 11.9745 11.9745 k = 0.5000 0.2419 0.2703 ( 1480 PWs) bands (ev): -21.6555 -21.6555 -8.3548 -8.3548 -6.4880 -6.4880 -6.0899 -6.0899 6.0113 6.0113 8.1678 8.1678 8.6312 8.6312 8.7541 8.7541 11.9924 11.9924 k = 0.5000 0.2497 0.2593 ( 1480 PWs) bands (ev): -21.6559 -21.6559 -8.3543 -8.3543 -6.4877 -6.4877 -6.0848 -6.0848 5.9827 5.9827 8.2219 8.2219 8.6338 8.6338 8.7354 8.7354 12.0055 12.0055 k = 0.5000 0.2575 0.2483 ( 1478 PWs) bands (ev): -21.6563 -21.6563 -8.3538 -8.3538 -6.4875 -6.4875 -6.0806 -6.0806 5.9591 5.9591 8.2706 8.2706 8.6308 8.6308 8.7222 8.7222 12.0138 12.0138 k = 0.5000 0.2653 0.2372 ( 1478 PWs) bands (ev): -21.6566 -21.6566 -8.3534 -8.3534 -6.4873 -6.4873 -6.0772 -6.0772 5.9405 5.9405 8.3122 8.3122 8.6244 8.6244 8.7130 8.7130 12.0184 12.0184 k = 0.5000 0.2731 0.2262 ( 1476 PWs) bands (ev): -21.6568 -21.6568 -8.3531 -8.3531 -6.4872 -6.4872 -6.0748 -6.0748 5.9272 5.9272 8.3449 8.3449 8.6174 8.6174 8.7065 8.7065 12.0206 12.0206 k = 0.5000 0.2809 0.2152 ( 1476 PWs) bands (ev): -21.6569 -21.6569 -8.3530 -8.3530 -6.4871 -6.4871 -6.0734 -6.0734 5.9192 5.9192 8.3660 8.3660 8.6121 8.6121 8.7023 8.7023 12.0216 12.0217 k = 0.5000 0.2887 0.2041 ( 1476 PWs) bands (ev): -21.6569 -21.6569 -8.3529 -8.3529 -6.4871 -6.4871 -6.0729 -6.0729 5.9166 5.9166 8.3734 8.3734 8.6101 8.6101 8.7009 8.7009 12.0219 12.0219 k = 0.5000 0.2887 0.2041 ( 1476 PWs) bands (ev): -21.6569 -21.6569 -8.3529 -8.3529 -6.4871 -6.4871 -6.0729 -6.0729 5.9166 5.9166 8.3734 8.3734 8.6101 8.6101 8.7009 8.7009 12.0219 12.0219 k = 0.4961 0.2864 0.2169 ( 1476 PWs) bands (ev): -21.6569 -21.6569 -8.3530 -8.3530 -6.4871 -6.4871 -6.0734 -6.0734 5.9192 5.9192 8.3660 8.3660 8.6121 8.6121 8.7023 8.7023 12.0216 12.0216 k = 0.4922 0.2842 0.2296 ( 1476 PWs) bands (ev): -21.6568 -21.6568 -8.3531 -8.3531 -6.4872 -6.4872 -6.0748 -6.0748 5.9273 5.9273 8.3448 8.3448 8.6174 8.6174 8.7065 8.7065 12.0206 12.0207 k = 0.4883 0.2819 0.2424 ( 1476 PWs) bands (ev): -21.6566 -21.6566 -8.3534 -8.3534 -6.4873 -6.4873 -6.0773 -6.0773 5.9406 5.9406 8.3121 8.3121 8.6245 8.6245 8.7130 8.7130 12.0185 12.0185 k = 0.4844 0.2797 0.2552 ( 1480 PWs) bands (ev): -21.6563 -21.6563 -8.3538 -8.3538 -6.4875 -6.4875 -6.0806 -6.0806 5.9592 5.9592 8.2703 8.2703 8.6308 8.6308 8.7222 8.7222 12.0143 12.0143 k = 0.4805 0.2774 0.2679 ( 1480 PWs) bands (ev): -21.6559 -21.6559 -8.3543 -8.3543 -6.4877 -6.4877 -6.0849 -6.0849 5.9829 5.9829 8.2215 8.2215 8.6339 8.6339 8.7354 8.7354 12.0070 12.0070 k = 0.4766 0.2751 0.2807 ( 1480 PWs) bands (ev): -21.6555 -21.6555 -8.3549 -8.3549 -6.4880 -6.4880 -6.0900 -6.0900 6.0115 6.0115 8.1673 8.1673 8.6314 8.6314 8.7541 8.7541 11.9962 11.9962 k = 0.4727 0.2729 0.2934 ( 1478 PWs) bands (ev): -21.6549 -21.6549 -8.3555 -8.3555 -6.4883 -6.4883 -6.0959 -6.0959 6.0450 6.0450 8.1090 8.1090 8.6226 8.6226 8.7786 8.7786 11.9821 11.9821 k = 0.4688 0.2706 0.3062 ( 1486 PWs) bands (ev): -21.6544 -21.6544 -8.3564 -8.3564 -6.4886 -6.4886 -6.1026 -6.1026 6.0830 6.0830 8.0475 8.0475 8.6076 8.6076 8.8089 8.8089 11.9650 11.9650 k = 0.4648 0.2684 0.3189 ( 1481 PWs) bands (ev): -21.6537 -21.6537 -8.3573 -8.3573 -6.4890 -6.4890 -6.1100 -6.1100 6.1254 6.1254 7.9837 7.9837 8.5873 8.5873 8.8444 8.8444 11.9456 11.9456 k = 0.4609 0.2661 0.3317 ( 1481 PWs) bands (ev): -21.6530 -21.6530 -8.3583 -8.3583 -6.4893 -6.4893 -6.1180 -6.1180 6.1717 6.1717 7.9185 7.9185 8.5624 8.5624 8.8848 8.8848 11.9242 11.9242 k = 0.4570 0.2639 0.3445 ( 1477 PWs) bands (ev): -21.6522 -21.6522 -8.3594 -8.3594 -6.4897 -6.4897 -6.1265 -6.1265 6.2216 6.2216 7.8523 7.8523 8.5339 8.5339 8.9296 8.9296 11.9014 11.9014 k = 0.4531 0.2616 0.3572 ( 1480 PWs) bands (ev): -21.6514 -21.6514 -8.3607 -8.3607 -6.4902 -6.4902 -6.1355 -6.1355 6.2747 6.2747 7.7860 7.7860 8.5024 8.5024 8.9786 8.9786 11.8773 11.8773 k = 0.4492 0.2594 0.3700 ( 1481 PWs) bands (ev): -21.6505 -21.6505 -8.3620 -8.3620 -6.4906 -6.4906 -6.1449 -6.1449 6.3303 6.3303 7.7199 7.7199 8.4690 8.4690 9.0317 9.0317 11.8525 11.8525 k = 0.4453 0.2571 0.3827 ( 1481 PWs) bands (ev): -21.6496 -21.6496 -8.3634 -8.3634 -6.4910 -6.4910 -6.1546 -6.1546 6.3878 6.3878 7.6548 7.6548 8.4345 8.4345 9.0887 9.0887 11.8271 11.8271 k = 0.4414 0.2548 0.3955 ( 1483 PWs) bands (ev): -21.6487 -21.6487 -8.3650 -8.3650 -6.4915 -6.4915 -6.1645 -6.1645 6.4464 6.4464 7.5911 7.5911 8.3997 8.3997 9.1492 9.1492 11.8016 11.8016 k = 0.4375 0.2526 0.4082 ( 1477 PWs) bands (ev): -21.6477 -21.6477 -8.3666 -8.3666 -6.4919 -6.4919 -6.1746 -6.1746 6.5050 6.5050 7.5295 7.5295 8.3657 8.3657 9.2132 9.2132 11.7762 11.7762 k = 0.4336 0.2503 0.4210 ( 1480 PWs) bands (ev): -21.6468 -21.6468 -8.3683 -8.3683 -6.4924 -6.4924 -6.1846 -6.1846 6.5623 6.5623 7.4707 7.4707 8.3333 8.3333 9.2804 9.2804 11.7513 11.7513 k = 0.4297 0.2481 0.4338 ( 1480 PWs) bands (ev): -21.6458 -21.6458 -8.3701 -8.3701 -6.4928 -6.4928 -6.1945 -6.1945 6.6168 6.6168 7.4155 7.4155 8.3036 8.3036 9.3506 9.3506 11.7272 11.7272 k = 0.4258 0.2458 0.4465 ( 1482 PWs) bands (ev): -21.6448 -21.6448 -8.3719 -8.3719 -6.4933 -6.4933 -6.2043 -6.2043 6.6665 6.6665 7.3650 7.3650 8.2778 8.2778 9.4234 9.4234 11.7043 11.7043 k = 0.4219 0.2436 0.4593 ( 1482 PWs) bands (ev): -21.6438 -21.6438 -8.3738 -8.3738 -6.4939 -6.4939 -6.2138 -6.2138 6.7090 6.7090 7.3203 7.3203 8.2570 8.2570 9.4985 9.4985 11.6828 11.6828 k = 0.4180 0.2413 0.4720 ( 1487 PWs) bands (ev): -21.6429 -21.6429 -8.3757 -8.3757 -6.4945 -6.4945 -6.2229 -6.2229 6.7418 6.7418 7.2829 7.2829 8.2425 8.2425 9.5756 9.5756 11.6632 11.6632 k = 0.4141 0.2391 0.4848 ( 1485 PWs) bands (ev): -21.6420 -21.6420 -8.3776 -8.3776 -6.4951 -6.4951 -6.2315 -6.2315 6.7625 6.7625 7.2536 7.2536 8.2353 8.2353 9.6541 9.6541 11.6459 11.6459 k = 0.4102 0.2368 0.4976 ( 1480 PWs) bands (ev): -21.6410 -21.6410 -8.3795 -8.3795 -6.4958 -6.4958 -6.2396 -6.2396 6.7700 6.7700 7.2327 7.2327 8.2363 8.2363 9.7336 9.7336 11.6314 11.6314 k = 0.4062 0.2345 0.5103 ( 1484 PWs) bands (ev): -21.6402 -21.6402 -8.3814 -8.3814 -6.4966 -6.4966 -6.2471 -6.2471 6.7648 6.7648 7.2185 7.2185 8.2462 8.2462 9.8134 9.8134 11.6203 11.6203 k = 0.4023 0.2323 0.5231 ( 1488 PWs) bands (ev): -21.6394 -21.6394 -8.3832 -8.3832 -6.4974 -6.4974 -6.2538 -6.2538 6.7490 6.7490 7.2086 7.2086 8.2649 8.2649 9.8929 9.8929 11.6130 11.6130 k = 0.3984 0.2300 0.5358 ( 1492 PWs) bands (ev): -21.6386 -21.6386 -8.3850 -8.3850 -6.4983 -6.4983 -6.2598 -6.2598 6.7256 6.7256 7.2000 7.2000 8.2917 8.2917 9.9713 9.9713 11.6102 11.6102 k = 0.3945 0.2278 0.5486 ( 1494 PWs) bands (ev): -21.6379 -21.6379 -8.3867 -8.3867 -6.4993 -6.4993 -6.2651 -6.2651 6.6972 6.6972 7.1906 7.1906 8.3253 8.3253 10.0476 10.0476 11.6126 11.6126 k = 0.3906 0.2255 0.5613 ( 1490 PWs) bands (ev): -21.6373 -21.6373 -8.3883 -8.3883 -6.5003 -6.5003 -6.2694 -6.2694 6.6661 6.6661 7.1793 7.1793 8.3640 8.3640 10.1210 10.1210 11.6210 11.6210 k = 0.3867 0.2233 0.5741 ( 1488 PWs) bands (ev): -21.6367 -21.6367 -8.3897 -8.3897 -6.5013 -6.5013 -6.2730 -6.2730 6.6337 6.6337 7.1657 7.1657 8.4059 8.4059 10.1903 10.1903 11.6357 11.6357 k = 0.3828 0.2210 0.5869 ( 1484 PWs) bands (ev): -21.6363 -21.6363 -8.3909 -8.3909 -6.5023 -6.5023 -6.2756 -6.2756 6.6011 6.6011 7.1500 7.1500 8.4489 8.4489 10.2547 10.2547 11.6571 11.6571 k = 0.3789 0.2188 0.5996 ( 1480 PWs) bands (ev): -21.6359 -21.6359 -8.3920 -8.3920 -6.5033 -6.5033 -6.2774 -6.2774 6.5690 6.5690 7.1326 7.1326 8.4910 8.4910 10.3132 10.3132 11.6844 11.6844 k = 0.3750 0.2165 0.6124 ( 1480 PWs) bands (ev): -21.6356 -21.6356 -8.3929 -8.3929 -6.5041 -6.5041 -6.2784 -6.2784 6.5377 6.5377 7.1141 7.1141 8.5306 8.5306 10.3652 10.3652 11.7150 11.7150 k = 0.6250-0.0722 0.4082 ( 1480 PWs) bands (ev): -21.6356 -21.6356 -8.3929 -8.3929 -6.5041 -6.5041 -6.2784 -6.2784 6.5377 6.5377 7.1141 7.1141 8.5306 8.5306 10.3652 10.3652 11.7150 11.7150 k = 0.6184-0.0836 0.4082 ( 1480 PWs) bands (ev): -21.6352 -21.6352 -8.3940 -8.3940 -6.5055 -6.5055 -6.2791 -6.2791 6.4867 6.4867 7.0806 7.0806 8.5950 8.5950 10.4486 10.4486 11.7679 11.7679 k = 0.6118-0.0950 0.4082 ( 1480 PWs) bands (ev): -21.6349 -21.6349 -8.3951 -8.3951 -6.5069 -6.5069 -6.2791 -6.2791 6.4369 6.4369 7.0445 7.0445 8.6605 8.6605 10.5353 10.5353 11.8266 11.8266 k = 0.6053-0.1064 0.4082 ( 1480 PWs) bands (ev): -21.6347 -21.6347 -8.3961 -8.3961 -6.5084 -6.5084 -6.2785 -6.2785 6.3885 6.3885 7.0065 7.0065 8.7270 8.7270 10.6251 10.6251 11.8930 11.8930 k = 0.5987-0.1177 0.4082 ( 1478 PWs) bands (ev): -21.6344 -21.6344 -8.3969 -8.3969 -6.5100 -6.5100 -6.2773 -6.2773 6.3416 6.3416 6.9676 6.9676 8.7942 8.7942 10.7180 10.7180 11.9658 11.9658 k = 0.5921-0.1291 0.4082 ( 1492 PWs) bands (ev): -21.6343 -21.6343 -8.3977 -8.3977 -6.5117 -6.5117 -6.2756 -6.2756 6.2964 6.2964 6.9286 6.9286 8.8616 8.8616 10.8137 10.8137 12.0399 12.0399 k = 0.5855-0.1405 0.4082 ( 1492 PWs) bands (ev): -21.6341 -21.6341 -8.3984 -8.3984 -6.5135 -6.5135 -6.2735 -6.2735 6.2529 6.2529 6.8901 6.8901 8.9288 8.9288 10.9121 10.9121 12.1042 12.1042 k = 0.5789-0.1519 0.4082 ( 1492 PWs) bands (ev): -21.6340 -21.6340 -8.3991 -8.3991 -6.5153 -6.5153 -6.2711 -6.2711 6.2115 6.2115 6.8528 6.8528 8.9955 8.9955 11.0131 11.0131 12.1600 12.1600 k = 0.5724-0.1633 0.4082 ( 1492 PWs) bands (ev): -21.6339 -21.6339 -8.3997 -8.3997 -6.5170 -6.5170 -6.2684 -6.2684 6.1722 6.1722 6.8172 6.8172 9.0610 9.0610 11.1163 11.1163 12.2111 12.2111 k = 0.5658-0.1747 0.4082 ( 1486 PWs) bands (ev): -21.6338 -21.6338 -8.4002 -8.4002 -6.5188 -6.5188 -6.2656 -6.2656 6.1352 6.1352 6.7838 6.7838 9.1248 9.1248 11.2214 11.2214 12.2582 12.2582 k = 0.5592-0.1861 0.4082 ( 1486 PWs) bands (ev): -21.6338 -21.6338 -8.4007 -8.4007 -6.5205 -6.5205 -6.2628 -6.2628 6.1009 6.1009 6.7529 6.7529 9.1863 9.1863 11.3280 11.3280 12.3012 12.3012 k = 0.5526-0.1975 0.4082 ( 1486 PWs) bands (ev): -21.6338 -21.6338 -8.4011 -8.4011 -6.5221 -6.5221 -6.2600 -6.2600 6.0693 6.0693 6.7247 6.7247 9.2446 9.2446 11.4356 11.4356 12.3399 12.3399 k = 0.5461-0.2089 0.4082 ( 1484 PWs) bands (ev): -21.6337 -21.6337 -8.4015 -8.4015 -6.5236 -6.5236 -6.2573 -6.2573 6.0408 6.0408 6.6995 6.6995 9.2991 9.2991 11.5433 11.5433 12.3740 12.3740 k = 0.5395-0.2203 0.4082 ( 1484 PWs) bands (ev): -21.6337 -21.6337 -8.4018 -8.4018 -6.5249 -6.5249 -6.2548 -6.2548 6.0156 6.0156 6.6775 6.6775 9.3489 9.3489 11.6498 11.6498 12.4031 12.4031 k = 0.5329-0.2317 0.4082 ( 1488 PWs) bands (ev): -21.6337 -21.6337 -8.4020 -8.4020 -6.5261 -6.5261 -6.2525 -6.2525 5.9939 5.9939 6.6587 6.6587 9.3930 9.3930 11.7535 11.7535 12.4263 12.4263 k = 0.5263-0.2431 0.4082 ( 1488 PWs) bands (ev): -21.6337 -21.6337 -8.4023 -8.4023 -6.5271 -6.5271 -6.2506 -6.2506 5.9759 5.9759 6.6433 6.6433 9.4307 9.4307 11.8516 11.8516 12.4425 12.4425 k = 0.5197-0.2545 0.4082 ( 1492 PWs) bands (ev): -21.6337 -21.6337 -8.4024 -8.4024 -6.5279 -6.5279 -6.2491 -6.2491 5.9617 5.9617 6.6312 6.6312 9.4610 9.4610 11.9399 11.9399 12.4503 12.4503 k = 0.5132-0.2659 0.4082 ( 1500 PWs) bands (ev): -21.6337 -21.6337 -8.4026 -8.4026 -6.5285 -6.5285 -6.2479 -6.2479 5.9514 5.9514 6.6226 6.6226 9.4833 9.4833 12.0123 12.0123 12.4502 12.4502 k = 0.5066-0.2773 0.4082 ( 1488 PWs) bands (ev): -21.6337 -21.6337 -8.4026 -8.4026 -6.5289 -6.5289 -6.2472 -6.2472 5.9452 5.9452 6.6174 6.6174 9.4969 9.4969 12.0609 12.0609 12.4468 12.4468 k = 0.5000-0.2887 0.4082 ( 1476 PWs) bands (ev): -21.6337 -21.6337 -8.4026 -8.4026 -6.5290 -6.5290 -6.2470 -6.2470 5.9432 5.9432 6.6157 6.6157 9.5015 9.5015 12.0782 12.0782 12.4452 12.4452 Writing output data file Ba.save init_run : 0.07s CPU 0.17s WALL ( 1 calls) electrons : 30.40s CPU 31.29s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.00s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 30.40s CPU 31.28s 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 : 0.02s CPU 0.02s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.01s WALL ( 347 calls) cegterg : 28.70s CPU 29.39s WALL ( 565 calls) Called by sum_band: Called by *egterg: h_psi : 11.16s CPU 11.41s WALL ( 8476 calls) s_psi : 0.35s CPU 0.41s WALL ( 8476 calls) g_psi : 0.04s CPU 0.04s WALL ( 7564 calls) cdiaghg : 15.79s CPU 16.02s WALL ( 7911 calls) cegterg:over : 0.80s CPU 0.88s WALL ( 7564 calls) cegterg:upda : 0.64s CPU 0.76s WALL ( 7564 calls) cegterg:last : 0.39s CPU 0.39s WALL ( 1505 calls) cdiaghg:chol : 0.95s CPU 0.87s WALL ( 7911 calls) cdiaghg:inve : 0.18s CPU 0.19s WALL ( 7911 calls) cdiaghg:para : 1.09s CPU 1.18s WALL ( 15822 calls) Called by h_psi: h_psi:vloc : 10.18s CPU 10.39s WALL ( 8476 calls) h_psi:vnl : 0.94s CPU 0.99s WALL ( 8476 calls) add_vuspsi : 0.51s CPU 0.49s WALL ( 8476 calls) General routines calbec : 0.42s CPU 0.47s WALL ( 8476 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 9.56s CPU 9.78s WALL ( 309368 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.08s CPU 0.08s WALL ( 694 calls) Parallel routines fft_scatter : 5.92s CPU 6.10s WALL ( 309391 calls) PWSCF : 35.39s CPU 43.64s WALL This run was terminated on: 14: 3:57 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=