Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:52:55 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: ./Li2ZnGe.save/ file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per 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 53 53 14 1535 1535 223 Max 54 54 15 1538 1538 228 Sum 1915 1915 535 55345 55345 8099 bravais-lattice index = 14 lattice parameter (alat) = 8.2072 a.u. unit-cell volume = 390.9003 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 22.00 number of Kohn-Sham states= 30 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.207174 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Li 3.00 6.94100 Li( 1.00) Zn 12.00 65.40900 Zn( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 346 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028902 k( 2) = ( 0.0096154 -0.0055514 0.0078509), wk = 0.0028902 k( 3) = ( 0.0192308 -0.0111029 0.0157019), wk = 0.0028902 k( 4) = ( 0.0288462 -0.0166543 0.0235528), wk = 0.0028902 k( 5) = ( 0.0384615 -0.0222058 0.0314037), wk = 0.0028902 k( 6) = ( 0.0480769 -0.0277572 0.0392546), wk = 0.0028902 k( 7) = ( 0.0576923 -0.0333087 0.0471056), wk = 0.0028902 k( 8) = ( 0.0673077 -0.0388601 0.0549565), wk = 0.0028902 k( 9) = ( 0.0769231 -0.0444116 0.0628074), wk = 0.0028902 k( 10) = ( 0.0865385 -0.0499630 0.0706584), wk = 0.0028902 k( 11) = ( 0.0961538 -0.0555145 0.0785093), wk = 0.0028902 k( 12) = ( 0.1057692 -0.0610659 0.0863602), wk = 0.0028902 k( 13) = ( 0.1153846 -0.0666173 0.0942111), wk = 0.0028902 k( 14) = ( 0.1250000 -0.0721688 0.1020621), wk = 0.0028902 k( 15) = ( 0.1346154 -0.0777202 0.1099130), wk = 0.0028902 k( 16) = ( 0.1442308 -0.0832717 0.1177639), wk = 0.0028902 k( 17) = ( 0.1538461 -0.0888231 0.1256149), wk = 0.0028902 k( 18) = ( 0.1634615 -0.0943746 0.1334658), wk = 0.0028902 k( 19) = ( 0.1730769 -0.0999260 0.1413167), wk = 0.0028902 k( 20) = ( 0.1826923 -0.1054775 0.1491676), wk = 0.0028902 k( 21) = ( 0.1923077 -0.1110289 0.1570186), wk = 0.0028902 k( 22) = ( 0.2019231 -0.1165803 0.1648695), wk = 0.0028902 k( 23) = ( 0.2115385 -0.1221318 0.1727204), wk = 0.0028902 k( 24) = ( 0.2211539 -0.1276832 0.1805714), wk = 0.0028902 k( 25) = ( 0.2307692 -0.1332347 0.1884223), wk = 0.0028902 k( 26) = ( 0.2403846 -0.1387861 0.1962732), wk = 0.0028902 k( 27) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0028902 k( 28) = ( 0.2596154 -0.1498890 0.2119751), wk = 0.0028902 k( 29) = ( 0.2692308 -0.1554405 0.2198260), wk = 0.0028902 k( 30) = ( 0.2788462 -0.1609919 0.2276769), wk = 0.0028902 k( 31) = ( 0.2884615 -0.1665433 0.2355279), wk = 0.0028902 k( 32) = ( 0.2980769 -0.1720948 0.2433788), wk = 0.0028902 k( 33) = ( 0.3076923 -0.1776462 0.2512297), wk = 0.0028902 k( 34) = ( 0.3173077 -0.1831977 0.2590806), wk = 0.0028902 k( 35) = ( 0.3269231 -0.1887491 0.2669316), wk = 0.0028902 k( 36) = ( 0.3365385 -0.1943006 0.2747825), wk = 0.0028902 k( 37) = ( 0.3461538 -0.1998520 0.2826334), wk = 0.0028902 k( 38) = ( 0.3557692 -0.2054035 0.2904844), wk = 0.0028902 k( 39) = ( 0.3653846 -0.2109549 0.2983353), wk = 0.0028902 k( 40) = ( 0.3750000 -0.2165064 0.3061862), wk = 0.0028902 k( 41) = ( 0.3846154 -0.2220578 0.3140371), wk = 0.0028902 k( 42) = ( 0.3942308 -0.2276092 0.3218881), wk = 0.0028902 k( 43) = ( 0.4038462 -0.2331607 0.3297390), wk = 0.0028902 k( 44) = ( 0.4134615 -0.2387121 0.3375899), wk = 0.0028902 k( 45) = ( 0.4230769 -0.2442636 0.3454409), wk = 0.0028902 k( 46) = ( 0.4326923 -0.2498150 0.3532918), wk = 0.0028902 k( 47) = ( 0.4423077 -0.2553665 0.3611427), wk = 0.0028902 k( 48) = ( 0.4519231 -0.2609179 0.3689936), wk = 0.0028902 k( 49) = ( 0.4615385 -0.2664694 0.3768446), wk = 0.0028902 k( 50) = ( 0.4711538 -0.2720208 0.3846955), wk = 0.0028902 k( 51) = ( 0.4807692 -0.2775722 0.3925464), wk = 0.0028902 k( 52) = ( 0.4903846 -0.2831237 0.4003974), wk = 0.0028902 k( 53) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028902 k( 54) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028902 k( 55) = ( 0.5000000 -0.2775723 0.4160992), wk = 0.0028902 k( 56) = ( 0.5000000 -0.2664694 0.4239501), wk = 0.0028902 k( 57) = ( 0.5000000 -0.2553665 0.4318011), wk = 0.0028902 k( 58) = ( 0.5000000 -0.2442636 0.4396520), wk = 0.0028902 k( 59) = ( 0.5000000 -0.2331607 0.4475029), wk = 0.0028902 k( 60) = ( 0.5000000 -0.2220578 0.4553539), wk = 0.0028902 k( 61) = ( 0.5000000 -0.2109549 0.4632048), wk = 0.0028902 k( 62) = ( 0.5000000 -0.1998520 0.4710557), wk = 0.0028902 k( 63) = ( 0.5000000 -0.1887491 0.4789066), wk = 0.0028902 k( 64) = ( 0.5000000 -0.1776462 0.4867576), wk = 0.0028902 k( 65) = ( 0.5000000 -0.1665433 0.4946085), wk = 0.0028902 k( 66) = ( 0.5000000 -0.1554405 0.5024594), wk = 0.0028902 k( 67) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0028902 k( 68) = ( 0.5000000 -0.1332347 0.5181613), wk = 0.0028902 k( 69) = ( 0.5000000 -0.1221318 0.5260122), wk = 0.0028902 k( 70) = ( 0.5000000 -0.1110289 0.5338631), wk = 0.0028902 k( 71) = ( 0.5000000 -0.0999260 0.5417141), wk = 0.0028902 k( 72) = ( 0.5000000 -0.0888231 0.5495650), wk = 0.0028902 k( 73) = ( 0.5000000 -0.0777202 0.5574159), wk = 0.0028902 k( 74) = ( 0.5000000 -0.0666173 0.5652669), wk = 0.0028902 k( 75) = ( 0.5000000 -0.0555144 0.5731178), wk = 0.0028902 k( 76) = ( 0.5000000 -0.0444116 0.5809687), wk = 0.0028902 k( 77) = ( 0.5000000 -0.0333087 0.5888197), wk = 0.0028902 k( 78) = ( 0.5000000 -0.0222058 0.5966706), wk = 0.0028902 k( 79) = ( 0.5000000 -0.0111029 0.6045215), wk = 0.0028902 k( 80) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0028902 k( 81) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0028902 k( 82) = ( 0.4934211 0.0113951 0.6123724), wk = 0.0028902 k( 83) = ( 0.4868421 0.0227901 0.6123724), wk = 0.0028902 k( 84) = ( 0.4802632 0.0341852 0.6123724), wk = 0.0028902 k( 85) = ( 0.4736842 0.0455803 0.6123724), wk = 0.0028902 k( 86) = ( 0.4671053 0.0569754 0.6123724), wk = 0.0028902 k( 87) = ( 0.4605263 0.0683704 0.6123724), wk = 0.0028902 k( 88) = ( 0.4539474 0.0797655 0.6123724), wk = 0.0028902 k( 89) = ( 0.4473684 0.0911606 0.6123724), wk = 0.0028902 k( 90) = ( 0.4407895 0.1025556 0.6123724), wk = 0.0028902 k( 91) = ( 0.4342105 0.1139507 0.6123724), wk = 0.0028902 k( 92) = ( 0.4276316 0.1253458 0.6123724), wk = 0.0028902 k( 93) = ( 0.4210526 0.1367409 0.6123724), wk = 0.0028902 k( 94) = ( 0.4144737 0.1481359 0.6123724), wk = 0.0028902 k( 95) = ( 0.4078947 0.1595310 0.6123724), wk = 0.0028902 k( 96) = ( 0.4013158 0.1709261 0.6123724), wk = 0.0028902 k( 97) = ( 0.3947368 0.1823211 0.6123724), wk = 0.0028902 k( 98) = ( 0.3881579 0.1937162 0.6123724), wk = 0.0028902 k( 99) = ( 0.3815789 0.2051113 0.6123724), wk = 0.0028902 k( 100) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028902 k( 101) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028902 k( 102) = ( 0.3681818 0.2125699 0.6012384), wk = 0.0028902 k( 103) = ( 0.3613636 0.2086334 0.5901043), wk = 0.0028902 k( 104) = ( 0.3545454 0.2046969 0.5789703), wk = 0.0028902 k( 105) = ( 0.3477273 0.2007604 0.5678363), wk = 0.0028902 k( 106) = ( 0.3409091 0.1968240 0.5567022), wk = 0.0028902 k( 107) = ( 0.3340909 0.1928875 0.5455682), wk = 0.0028902 k( 108) = ( 0.3272727 0.1889510 0.5344341), wk = 0.0028902 k( 109) = ( 0.3204546 0.1850145 0.5233001), wk = 0.0028902 k( 110) = ( 0.3136364 0.1810780 0.5121660), wk = 0.0028902 k( 111) = ( 0.3068182 0.1771416 0.5010320), wk = 0.0028902 k( 112) = ( 0.3000000 0.1732051 0.4898979), wk = 0.0028902 k( 113) = ( 0.2931818 0.1692686 0.4787639), wk = 0.0028902 k( 114) = ( 0.2863636 0.1653321 0.4676299), wk = 0.0028902 k( 115) = ( 0.2795454 0.1613956 0.4564958), wk = 0.0028902 k( 116) = ( 0.2727273 0.1574592 0.4453618), wk = 0.0028902 k( 117) = ( 0.2659091 0.1535227 0.4342277), wk = 0.0028902 k( 118) = ( 0.2590909 0.1495862 0.4230937), wk = 0.0028902 k( 119) = ( 0.2522727 0.1456497 0.4119596), wk = 0.0028902 k( 120) = ( 0.2454545 0.1417133 0.4008256), wk = 0.0028902 k( 121) = ( 0.2386364 0.1377768 0.3896916), wk = 0.0028902 k( 122) = ( 0.2318182 0.1338403 0.3785575), wk = 0.0028902 k( 123) = ( 0.2250000 0.1299038 0.3674235), wk = 0.0028902 k( 124) = ( 0.2181818 0.1259673 0.3562894), wk = 0.0028902 k( 125) = ( 0.2113636 0.1220309 0.3451554), wk = 0.0028902 k( 126) = ( 0.2045454 0.1180944 0.3340213), wk = 0.0028902 k( 127) = ( 0.1977273 0.1141579 0.3228873), wk = 0.0028902 k( 128) = ( 0.1909091 0.1102214 0.3117532), wk = 0.0028902 k( 129) = ( 0.1840909 0.1062849 0.3006192), wk = 0.0028902 k( 130) = ( 0.1772727 0.1023485 0.2894851), wk = 0.0028902 k( 131) = ( 0.1704546 0.0984120 0.2783511), wk = 0.0028902 k( 132) = ( 0.1636364 0.0944755 0.2672171), wk = 0.0028902 k( 133) = ( 0.1568182 0.0905390 0.2560830), wk = 0.0028902 k( 134) = ( 0.1500000 0.0866025 0.2449490), wk = 0.0028902 k( 135) = ( 0.1431818 0.0826661 0.2338149), wk = 0.0028902 k( 136) = ( 0.1363636 0.0787296 0.2226809), wk = 0.0028902 k( 137) = ( 0.1295455 0.0747931 0.2115468), wk = 0.0028902 k( 138) = ( 0.1227273 0.0708566 0.2004128), wk = 0.0028902 k( 139) = ( 0.1159091 0.0669201 0.1892788), wk = 0.0028902 k( 140) = ( 0.1090909 0.0629837 0.1781447), wk = 0.0028902 k( 141) = ( 0.1022727 0.0590472 0.1670107), wk = 0.0028902 k( 142) = ( 0.0954545 0.0551107 0.1558766), wk = 0.0028902 k( 143) = ( 0.0886364 0.0511742 0.1447426), wk = 0.0028902 k( 144) = ( 0.0818182 0.0472377 0.1336085), wk = 0.0028902 k( 145) = ( 0.0750000 0.0433013 0.1224745), wk = 0.0028902 k( 146) = ( 0.0681818 0.0393648 0.1113404), wk = 0.0028902 k( 147) = ( 0.0613636 0.0354283 0.1002064), wk = 0.0028902 k( 148) = ( 0.0545455 0.0314918 0.0890724), wk = 0.0028902 k( 149) = ( 0.0477273 0.0275554 0.0779383), wk = 0.0028902 k( 150) = ( 0.0409091 0.0236189 0.0668043), wk = 0.0028902 k( 151) = ( 0.0340909 0.0196824 0.0556702), wk = 0.0028902 k( 152) = ( 0.0272727 0.0157459 0.0445362), wk = 0.0028902 k( 153) = ( 0.0204545 0.0118094 0.0334021), wk = 0.0028902 k( 154) = ( 0.0136364 0.0078730 0.0222681), wk = 0.0028902 k( 155) = ( 0.0068182 0.0039365 0.0111340), wk = 0.0028902 k( 156) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028902 k( 157) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028902 k( 158) = ( 0.0111111 0.0064150 0.0045361), wk = 0.0028902 k( 159) = ( 0.0222222 0.0128300 0.0090722), wk = 0.0028902 k( 160) = ( 0.0333333 0.0192450 0.0136083), wk = 0.0028902 k( 161) = ( 0.0444444 0.0256600 0.0181444), wk = 0.0028902 k( 162) = ( 0.0555556 0.0320750 0.0226805), wk = 0.0028902 k( 163) = ( 0.0666667 0.0384900 0.0272166), wk = 0.0028902 k( 164) = ( 0.0777778 0.0449050 0.0317526), wk = 0.0028902 k( 165) = ( 0.0888889 0.0513200 0.0362887), wk = 0.0028902 k( 166) = ( 0.1000000 0.0577350 0.0408248), wk = 0.0028902 k( 167) = ( 0.1111111 0.0641500 0.0453609), wk = 0.0028902 k( 168) = ( 0.1222222 0.0705650 0.0498970), wk = 0.0028902 k( 169) = ( 0.1333333 0.0769800 0.0544331), wk = 0.0028902 k( 170) = ( 0.1444444 0.0833950 0.0589692), wk = 0.0028902 k( 171) = ( 0.1555556 0.0898100 0.0635053), wk = 0.0028902 k( 172) = ( 0.1666667 0.0962250 0.0680414), wk = 0.0028902 k( 173) = ( 0.1777778 0.1026400 0.0725775), wk = 0.0028902 k( 174) = ( 0.1888889 0.1090551 0.0771136), wk = 0.0028902 k( 175) = ( 0.2000000 0.1154701 0.0816497), wk = 0.0028902 k( 176) = ( 0.2111111 0.1218851 0.0861857), wk = 0.0028902 k( 177) = ( 0.2222222 0.1283001 0.0907218), wk = 0.0028902 k( 178) = ( 0.2333333 0.1347151 0.0952579), wk = 0.0028902 k( 179) = ( 0.2444444 0.1411301 0.0997940), wk = 0.0028902 k( 180) = ( 0.2555556 0.1475451 0.1043301), wk = 0.0028902 k( 181) = ( 0.2666667 0.1539601 0.1088662), wk = 0.0028902 k( 182) = ( 0.2777778 0.1603751 0.1134023), wk = 0.0028902 k( 183) = ( 0.2888889 0.1667901 0.1179384), wk = 0.0028902 k( 184) = ( 0.3000000 0.1732051 0.1224745), wk = 0.0028902 k( 185) = ( 0.3111111 0.1796201 0.1270106), wk = 0.0028902 k( 186) = ( 0.3222222 0.1860351 0.1315467), wk = 0.0028902 k( 187) = ( 0.3333333 0.1924501 0.1360828), wk = 0.0028902 k( 188) = ( 0.3444444 0.1988651 0.1406189), wk = 0.0028902 k( 189) = ( 0.3555556 0.2052801 0.1451549), wk = 0.0028902 k( 190) = ( 0.3666667 0.2116951 0.1496910), wk = 0.0028902 k( 191) = ( 0.3777778 0.2181101 0.1542271), wk = 0.0028902 k( 192) = ( 0.3888889 0.2245251 0.1587632), wk = 0.0028902 k( 193) = ( 0.4000000 0.2309401 0.1632993), wk = 0.0028902 k( 194) = ( 0.4111111 0.2373551 0.1678354), wk = 0.0028902 k( 195) = ( 0.4222222 0.2437701 0.1723715), wk = 0.0028902 k( 196) = ( 0.4333333 0.2501851 0.1769076), wk = 0.0028902 k( 197) = ( 0.4444444 0.2566001 0.1814437), wk = 0.0028902 k( 198) = ( 0.4555556 0.2630151 0.1859798), wk = 0.0028902 k( 199) = ( 0.4666667 0.2694301 0.1905159), wk = 0.0028902 k( 200) = ( 0.4777778 0.2758451 0.1950520), wk = 0.0028902 k( 201) = ( 0.4888889 0.2822601 0.1995881), wk = 0.0028902 k( 202) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028902 k( 203) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028902 k( 204) = ( 0.5039062 0.2773988 0.2105030), wk = 0.0028902 k( 205) = ( 0.5078125 0.2661224 0.2168819), wk = 0.0028902 k( 206) = ( 0.5117188 0.2548460 0.2232608), wk = 0.0028902 k( 207) = ( 0.5156250 0.2435696 0.2296397), wk = 0.0028902 k( 208) = ( 0.5195312 0.2322933 0.2360185), wk = 0.0028902 k( 209) = ( 0.5234375 0.2210169 0.2423974), wk = 0.0028902 k( 210) = ( 0.5273438 0.2097405 0.2487763), wk = 0.0028902 k( 211) = ( 0.5312500 0.1984642 0.2551552), wk = 0.0028902 k( 212) = ( 0.5351562 0.1871878 0.2615341), wk = 0.0028902 k( 213) = ( 0.5390625 0.1759114 0.2679129), wk = 0.0028902 k( 214) = ( 0.5429688 0.1646350 0.2742918), wk = 0.0028902 k( 215) = ( 0.5468750 0.1533587 0.2806707), wk = 0.0028902 k( 216) = ( 0.5507812 0.1420823 0.2870496), wk = 0.0028902 k( 217) = ( 0.5546875 0.1308059 0.2934285), wk = 0.0028902 k( 218) = ( 0.5585938 0.1195295 0.2998073), wk = 0.0028902 k( 219) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0028902 k( 220) = ( 0.5664062 0.0969768 0.3125651), wk = 0.0028902 k( 221) = ( 0.5703125 0.0857004 0.3189440), wk = 0.0028902 k( 222) = ( 0.5742188 0.0744241 0.3253229), wk = 0.0028902 k( 223) = ( 0.5781250 0.0631477 0.3317017), wk = 0.0028902 k( 224) = ( 0.5820312 0.0518713 0.3380806), wk = 0.0028902 k( 225) = ( 0.5859375 0.0405949 0.3444595), wk = 0.0028902 k( 226) = ( 0.5898438 0.0293186 0.3508384), wk = 0.0028902 k( 227) = ( 0.5937500 0.0180422 0.3572173), wk = 0.0028902 k( 228) = ( 0.5976562 0.0067658 0.3635961), wk = 0.0028902 k( 229) = ( 0.6015625 -0.0045105 0.3699750), wk = 0.0028902 k( 230) = ( 0.6054688 -0.0157869 0.3763539), wk = 0.0028902 k( 231) = ( 0.6093750 -0.0270633 0.3827328), wk = 0.0028902 k( 232) = ( 0.6132812 -0.0383397 0.3891117), wk = 0.0028902 k( 233) = ( 0.6171875 -0.0496160 0.3954905), wk = 0.0028902 k( 234) = ( 0.6210938 -0.0608924 0.4018694), wk = 0.0028902 k( 235) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028902 k( 236) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028902 k( 237) = ( 0.6184211 -0.0683704 0.4189917), wk = 0.0028902 k( 238) = ( 0.6118421 -0.0645721 0.4297350), wk = 0.0028902 k( 239) = ( 0.6052632 -0.0607737 0.4404784), wk = 0.0028902 k( 240) = ( 0.5986842 -0.0569754 0.4512218), wk = 0.0028902 k( 241) = ( 0.5921053 -0.0531770 0.4619652), wk = 0.0028902 k( 242) = ( 0.5855263 -0.0493786 0.4727085), wk = 0.0028902 k( 243) = ( 0.5789474 -0.0455803 0.4834519), wk = 0.0028902 k( 244) = ( 0.5723684 -0.0417819 0.4941953), wk = 0.0028902 k( 245) = ( 0.5657895 -0.0379836 0.5049387), wk = 0.0028902 k( 246) = ( 0.5592105 -0.0341852 0.5156820), wk = 0.0028902 k( 247) = ( 0.5526316 -0.0303869 0.5264254), wk = 0.0028902 k( 248) = ( 0.5460526 -0.0265885 0.5371688), wk = 0.0028902 k( 249) = ( 0.5394737 -0.0227901 0.5479122), wk = 0.0028902 k( 250) = ( 0.5328947 -0.0189918 0.5586556), wk = 0.0028902 k( 251) = ( 0.5263158 -0.0151934 0.5693989), wk = 0.0028902 k( 252) = ( 0.5197368 -0.0113951 0.5801423), wk = 0.0028902 k( 253) = ( 0.5131579 -0.0075967 0.5908857), wk = 0.0028902 k( 254) = ( 0.5065789 -0.0037984 0.6016291), wk = 0.0028902 k( 255) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0028902 k( 256) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0028902 k( 257) = ( 0.5000000 0.0078020 0.6013387), wk = 0.0028902 k( 258) = ( 0.5000000 0.0156041 0.5903050), wk = 0.0028902 k( 259) = ( 0.5000000 0.0234061 0.5792712), wk = 0.0028902 k( 260) = ( 0.5000000 0.0312081 0.5682375), wk = 0.0028902 k( 261) = ( 0.5000000 0.0390101 0.5572038), wk = 0.0028902 k( 262) = ( 0.5000000 0.0468122 0.5461700), wk = 0.0028902 k( 263) = ( 0.5000000 0.0546142 0.5351363), wk = 0.0028902 k( 264) = ( 0.5000000 0.0624162 0.5241025), wk = 0.0028902 k( 265) = ( 0.5000000 0.0702183 0.5130688), wk = 0.0028902 k( 266) = ( 0.5000000 0.0780203 0.5020351), wk = 0.0028902 k( 267) = ( 0.5000000 0.0858223 0.4910013), wk = 0.0028902 k( 268) = ( 0.5000000 0.0936244 0.4799676), wk = 0.0028902 k( 269) = ( 0.5000000 0.1014264 0.4689338), wk = 0.0028902 k( 270) = ( 0.5000000 0.1092284 0.4579001), wk = 0.0028902 k( 271) = ( 0.5000000 0.1170305 0.4468664), wk = 0.0028902 k( 272) = ( 0.5000000 0.1248325 0.4358326), wk = 0.0028902 k( 273) = ( 0.5000000 0.1326345 0.4247989), wk = 0.0028902 k( 274) = ( 0.5000000 0.1404366 0.4137652), wk = 0.0028902 k( 275) = ( 0.5000000 0.1482386 0.4027314), wk = 0.0028902 k( 276) = ( 0.5000000 0.1560406 0.3916977), wk = 0.0028902 k( 277) = ( 0.5000000 0.1638426 0.3806639), wk = 0.0028902 k( 278) = ( 0.5000000 0.1716447 0.3696302), wk = 0.0028902 k( 279) = ( 0.5000000 0.1794467 0.3585965), wk = 0.0028902 k( 280) = ( 0.5000000 0.1872487 0.3475627), wk = 0.0028902 k( 281) = ( 0.5000000 0.1950508 0.3365290), wk = 0.0028902 k( 282) = ( 0.5000000 0.2028528 0.3254953), wk = 0.0028902 k( 283) = ( 0.5000000 0.2106548 0.3144615), wk = 0.0028902 k( 284) = ( 0.5000000 0.2184569 0.3034278), wk = 0.0028902 k( 285) = ( 0.5000000 0.2262589 0.2923940), wk = 0.0028902 k( 286) = ( 0.5000000 0.2340609 0.2813603), wk = 0.0028902 k( 287) = ( 0.5000000 0.2418630 0.2703266), wk = 0.0028902 k( 288) = ( 0.5000000 0.2496650 0.2592928), wk = 0.0028902 k( 289) = ( 0.5000000 0.2574670 0.2482591), wk = 0.0028902 k( 290) = ( 0.5000000 0.2652690 0.2372254), wk = 0.0028902 k( 291) = ( 0.5000000 0.2730711 0.2261916), wk = 0.0028902 k( 292) = ( 0.5000000 0.2808731 0.2151579), wk = 0.0028902 k( 293) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028902 k( 294) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028902 k( 295) = ( 0.4960938 0.2864199 0.2168819), wk = 0.0028902 k( 296) = ( 0.4921875 0.2841646 0.2296397), wk = 0.0028902 k( 297) = ( 0.4882812 0.2819093 0.2423974), wk = 0.0028902 k( 298) = ( 0.4843750 0.2796540 0.2551552), wk = 0.0028902 k( 299) = ( 0.4804688 0.2773988 0.2679129), wk = 0.0028902 k( 300) = ( 0.4765625 0.2751435 0.2806707), wk = 0.0028902 k( 301) = ( 0.4726562 0.2728882 0.2934285), wk = 0.0028902 k( 302) = ( 0.4687500 0.2706329 0.3061862), wk = 0.0028902 k( 303) = ( 0.4648438 0.2683777 0.3189440), wk = 0.0028902 k( 304) = ( 0.4609375 0.2661224 0.3317017), wk = 0.0028902 k( 305) = ( 0.4570312 0.2638671 0.3444595), wk = 0.0028902 k( 306) = ( 0.4531250 0.2616118 0.3572173), wk = 0.0028902 k( 307) = ( 0.4492188 0.2593566 0.3699750), wk = 0.0028902 k( 308) = ( 0.4453125 0.2571013 0.3827328), wk = 0.0028902 k( 309) = ( 0.4414062 0.2548460 0.3954905), wk = 0.0028902 k( 310) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0028902 k( 311) = ( 0.4335938 0.2503355 0.4210060), wk = 0.0028902 k( 312) = ( 0.4296875 0.2480802 0.4337638), wk = 0.0028902 k( 313) = ( 0.4257812 0.2458249 0.4465216), wk = 0.0028902 k( 314) = ( 0.4218750 0.2435696 0.4592793), wk = 0.0028902 k( 315) = ( 0.4179688 0.2413144 0.4720371), wk = 0.0028902 k( 316) = ( 0.4140625 0.2390591 0.4847948), wk = 0.0028902 k( 317) = ( 0.4101562 0.2368038 0.4975526), wk = 0.0028902 k( 318) = ( 0.4062500 0.2345485 0.5103104), wk = 0.0028902 k( 319) = ( 0.4023438 0.2322933 0.5230681), wk = 0.0028902 k( 320) = ( 0.3984375 0.2300380 0.5358259), wk = 0.0028902 k( 321) = ( 0.3945312 0.2277827 0.5485836), wk = 0.0028902 k( 322) = ( 0.3906250 0.2255274 0.5613414), wk = 0.0028902 k( 323) = ( 0.3867188 0.2232722 0.5740992), wk = 0.0028902 k( 324) = ( 0.3828125 0.2210169 0.5868569), wk = 0.0028902 k( 325) = ( 0.3789062 0.2187616 0.5996147), wk = 0.0028902 k( 326) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028902 k( 327) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028902 k( 328) = ( 0.6184211 -0.0835638 0.4082483), wk = 0.0028902 k( 329) = ( 0.6118421 -0.0949589 0.4082483), wk = 0.0028902 k( 330) = ( 0.6052632 -0.1063540 0.4082483), wk = 0.0028902 k( 331) = ( 0.5986842 -0.1177491 0.4082483), wk = 0.0028902 k( 332) = ( 0.5921053 -0.1291441 0.4082483), wk = 0.0028902 k( 333) = ( 0.5855263 -0.1405392 0.4082483), wk = 0.0028902 k( 334) = ( 0.5789474 -0.1519343 0.4082483), wk = 0.0028902 k( 335) = ( 0.5723684 -0.1633294 0.4082483), wk = 0.0028902 k( 336) = ( 0.5657895 -0.1747244 0.4082483), wk = 0.0028902 k( 337) = ( 0.5592105 -0.1861195 0.4082483), wk = 0.0028902 k( 338) = ( 0.5526316 -0.1975146 0.4082483), wk = 0.0028902 k( 339) = ( 0.5460526 -0.2089096 0.4082483), wk = 0.0028902 k( 340) = ( 0.5394737 -0.2203047 0.4082483), wk = 0.0028902 k( 341) = ( 0.5328947 -0.2316998 0.4082483), wk = 0.0028902 k( 342) = ( 0.5263158 -0.2430948 0.4082483), wk = 0.0028902 k( 343) = ( 0.5197368 -0.2544899 0.4082483), wk = 0.0028902 k( 344) = ( 0.5131579 -0.2658850 0.4082483), wk = 0.0028902 k( 345) = ( 0.5065789 -0.2772801 0.4082483), wk = 0.0028902 k( 346) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028902 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028902 k( 2) = ( 0.0096154 0.0000000 0.0096154), wk = 0.0028902 k( 3) = ( 0.0192308 0.0000000 0.0192308), wk = 0.0028902 k( 4) = ( 0.0288462 0.0000000 0.0288462), wk = 0.0028902 k( 5) = ( 0.0384615 0.0000000 0.0384615), wk = 0.0028902 k( 6) = ( 0.0480769 0.0000000 0.0480769), wk = 0.0028902 k( 7) = ( 0.0576923 0.0000000 0.0576923), wk = 0.0028902 k( 8) = ( 0.0673077 0.0000000 0.0673077), wk = 0.0028902 k( 9) = ( 0.0769231 0.0000000 0.0769231), wk = 0.0028902 k( 10) = ( 0.0865385 0.0000000 0.0865385), wk = 0.0028902 k( 11) = ( 0.0961538 0.0000000 0.0961539), wk = 0.0028902 k( 12) = ( 0.1057692 0.0000000 0.1057692), wk = 0.0028902 k( 13) = ( 0.1153846 0.0000000 0.1153846), wk = 0.0028902 k( 14) = ( 0.1250000 0.0000000 0.1250000), wk = 0.0028902 k( 15) = ( 0.1346154 0.0000000 0.1346154), wk = 0.0028902 k( 16) = ( 0.1442308 0.0000000 0.1442308), wk = 0.0028902 k( 17) = ( 0.1538461 0.0000000 0.1538462), wk = 0.0028902 k( 18) = ( 0.1634615 0.0000000 0.1634615), wk = 0.0028902 k( 19) = ( 0.1730769 0.0000000 0.1730769), wk = 0.0028902 k( 20) = ( 0.1826923 0.0000000 0.1826923), wk = 0.0028902 k( 21) = ( 0.1923077 0.0000000 0.1923077), wk = 0.0028902 k( 22) = ( 0.2019231 0.0000000 0.2019231), wk = 0.0028902 k( 23) = ( 0.2115385 0.0000000 0.2115385), wk = 0.0028902 k( 24) = ( 0.2211539 0.0000000 0.2211539), wk = 0.0028902 k( 25) = ( 0.2307692 0.0000000 0.2307692), wk = 0.0028902 k( 26) = ( 0.2403846 0.0000000 0.2403846), wk = 0.0028902 k( 27) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0028902 k( 28) = ( 0.2596154 0.0000000 0.2596154), wk = 0.0028902 k( 29) = ( 0.2692308 0.0000000 0.2692308), wk = 0.0028902 k( 30) = ( 0.2788462 0.0000000 0.2788462), wk = 0.0028902 k( 31) = ( 0.2884615 0.0000000 0.2884615), wk = 0.0028902 k( 32) = ( 0.2980769 0.0000000 0.2980769), wk = 0.0028902 k( 33) = ( 0.3076923 0.0000000 0.3076923), wk = 0.0028902 k( 34) = ( 0.3173077 0.0000000 0.3173077), wk = 0.0028902 k( 35) = ( 0.3269231 0.0000000 0.3269231), wk = 0.0028902 k( 36) = ( 0.3365385 0.0000000 0.3365385), wk = 0.0028902 k( 37) = ( 0.3461538 0.0000000 0.3461539), wk = 0.0028902 k( 38) = ( 0.3557692 0.0000000 0.3557692), wk = 0.0028902 k( 39) = ( 0.3653846 0.0000000 0.3653846), wk = 0.0028902 k( 40) = ( 0.3750000 0.0000000 0.3750000), wk = 0.0028902 k( 41) = ( 0.3846154 0.0000000 0.3846154), wk = 0.0028902 k( 42) = ( 0.3942308 0.0000000 0.3942308), wk = 0.0028902 k( 43) = ( 0.4038462 0.0000000 0.4038462), wk = 0.0028902 k( 44) = ( 0.4134615 0.0000000 0.4134615), wk = 0.0028902 k( 45) = ( 0.4230769 0.0000000 0.4230769), wk = 0.0028902 k( 46) = ( 0.4326923 0.0000000 0.4326923), wk = 0.0028902 k( 47) = ( 0.4423077 0.0000000 0.4423077), wk = 0.0028902 k( 48) = ( 0.4519231 0.0000000 0.4519231), wk = 0.0028902 k( 49) = ( 0.4615385 0.0000000 0.4615385), wk = 0.0028902 k( 50) = ( 0.4711538 0.0000000 0.4711538), wk = 0.0028902 k( 51) = ( 0.4807692 0.0000000 0.4807692), wk = 0.0028902 k( 52) = ( 0.4903846 0.0000000 0.4903846), wk = 0.0028902 k( 53) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028902 k( 54) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028902 k( 55) = ( 0.5000000 0.0096154 0.5096154), wk = 0.0028902 k( 56) = ( 0.5000000 0.0192308 0.5192308), wk = 0.0028902 k( 57) = ( 0.5000000 0.0288462 0.5288462), wk = 0.0028902 k( 58) = ( 0.5000000 0.0384615 0.5384615), wk = 0.0028902 k( 59) = ( 0.5000000 0.0480769 0.5480769), wk = 0.0028902 k( 60) = ( 0.5000000 0.0576923 0.5576923), wk = 0.0028902 k( 61) = ( 0.5000000 0.0673077 0.5673077), wk = 0.0028902 k( 62) = ( 0.5000000 0.0769231 0.5769231), wk = 0.0028902 k( 63) = ( 0.5000000 0.0865385 0.5865385), wk = 0.0028902 k( 64) = ( 0.5000000 0.0961539 0.5961538), wk = 0.0028902 k( 65) = ( 0.5000000 0.1057692 0.6057692), wk = 0.0028902 k( 66) = ( 0.5000000 0.1153846 0.6153846), wk = 0.0028902 k( 67) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0028902 k( 68) = ( 0.5000000 0.1346154 0.6346154), wk = 0.0028902 k( 69) = ( 0.5000000 0.1442308 0.6442308), wk = 0.0028902 k( 70) = ( 0.5000000 0.1538461 0.6538462), wk = 0.0028902 k( 71) = ( 0.5000000 0.1634615 0.6634615), wk = 0.0028902 k( 72) = ( 0.5000000 0.1730769 0.6730769), wk = 0.0028902 k( 73) = ( 0.5000000 0.1826923 0.6826923), wk = 0.0028902 k( 74) = ( 0.5000000 0.1923077 0.6923077), wk = 0.0028902 k( 75) = ( 0.5000000 0.2019231 0.7019231), wk = 0.0028902 k( 76) = ( 0.5000000 0.2115385 0.7115385), wk = 0.0028902 k( 77) = ( 0.5000000 0.2211538 0.7211538), wk = 0.0028902 k( 78) = ( 0.5000000 0.2307692 0.7307692), wk = 0.0028902 k( 79) = ( 0.5000000 0.2403846 0.7403846), wk = 0.0028902 k( 80) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028902 k( 81) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028902 k( 82) = ( 0.4934211 0.2565789 0.7500000), wk = 0.0028902 k( 83) = ( 0.4868421 0.2631579 0.7500000), wk = 0.0028902 k( 84) = ( 0.4802632 0.2697368 0.7500000), wk = 0.0028902 k( 85) = ( 0.4736842 0.2763158 0.7500000), wk = 0.0028902 k( 86) = ( 0.4671053 0.2828947 0.7500000), wk = 0.0028902 k( 87) = ( 0.4605263 0.2894737 0.7500000), wk = 0.0028902 k( 88) = ( 0.4539474 0.2960526 0.7500000), wk = 0.0028902 k( 89) = ( 0.4473684 0.3026316 0.7500000), wk = 0.0028902 k( 90) = ( 0.4407895 0.3092105 0.7500000), wk = 0.0028902 k( 91) = ( 0.4342105 0.3157895 0.7500000), wk = 0.0028902 k( 92) = ( 0.4276316 0.3223684 0.7500000), wk = 0.0028902 k( 93) = ( 0.4210526 0.3289474 0.7500000), wk = 0.0028902 k( 94) = ( 0.4144737 0.3355263 0.7500000), wk = 0.0028902 k( 95) = ( 0.4078947 0.3421053 0.7500000), wk = 0.0028902 k( 96) = ( 0.4013158 0.3486842 0.7500000), wk = 0.0028902 k( 97) = ( 0.3947368 0.3552632 0.7500000), wk = 0.0028902 k( 98) = ( 0.3881579 0.3618421 0.7500000), wk = 0.0028902 k( 99) = ( 0.3815789 0.3684211 0.7500000), wk = 0.0028902 k( 100) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028902 k( 101) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028902 k( 102) = ( 0.3681818 0.3681818 0.7363636), wk = 0.0028902 k( 103) = ( 0.3613636 0.3613636 0.7227273), wk = 0.0028902 k( 104) = ( 0.3545454 0.3545454 0.7090909), wk = 0.0028902 k( 105) = ( 0.3477273 0.3477273 0.6954546), wk = 0.0028902 k( 106) = ( 0.3409091 0.3409091 0.6818182), wk = 0.0028902 k( 107) = ( 0.3340909 0.3340909 0.6681818), wk = 0.0028902 k( 108) = ( 0.3272727 0.3272727 0.6545455), wk = 0.0028902 k( 109) = ( 0.3204546 0.3204546 0.6409091), wk = 0.0028902 k( 110) = ( 0.3136364 0.3136364 0.6272727), wk = 0.0028902 k( 111) = ( 0.3068182 0.3068182 0.6136364), wk = 0.0028902 k( 112) = ( 0.3000000 0.3000000 0.6000000), wk = 0.0028902 k( 113) = ( 0.2931818 0.2931818 0.5863636), wk = 0.0028902 k( 114) = ( 0.2863636 0.2863636 0.5727273), wk = 0.0028902 k( 115) = ( 0.2795454 0.2795454 0.5590909), wk = 0.0028902 k( 116) = ( 0.2727273 0.2727273 0.5454545), wk = 0.0028902 k( 117) = ( 0.2659091 0.2659091 0.5318182), wk = 0.0028902 k( 118) = ( 0.2590909 0.2590909 0.5181818), wk = 0.0028902 k( 119) = ( 0.2522727 0.2522727 0.5045454), wk = 0.0028902 k( 120) = ( 0.2454545 0.2454545 0.4909091), wk = 0.0028902 k( 121) = ( 0.2386364 0.2386364 0.4772727), wk = 0.0028902 k( 122) = ( 0.2318182 0.2318182 0.4636364), wk = 0.0028902 k( 123) = ( 0.2250000 0.2250000 0.4500000), wk = 0.0028902 k( 124) = ( 0.2181818 0.2181818 0.4363636), wk = 0.0028902 k( 125) = ( 0.2113636 0.2113636 0.4227273), wk = 0.0028902 k( 126) = ( 0.2045454 0.2045454 0.4090909), wk = 0.0028902 k( 127) = ( 0.1977273 0.1977273 0.3954546), wk = 0.0028902 k( 128) = ( 0.1909091 0.1909091 0.3818182), wk = 0.0028902 k( 129) = ( 0.1840909 0.1840909 0.3681818), wk = 0.0028902 k( 130) = ( 0.1772727 0.1772727 0.3545455), wk = 0.0028902 k( 131) = ( 0.1704546 0.1704545 0.3409091), wk = 0.0028902 k( 132) = ( 0.1636364 0.1636364 0.3272727), wk = 0.0028902 k( 133) = ( 0.1568182 0.1568182 0.3136364), wk = 0.0028902 k( 134) = ( 0.1500000 0.1500000 0.3000000), wk = 0.0028902 k( 135) = ( 0.1431818 0.1431818 0.2863636), wk = 0.0028902 k( 136) = ( 0.1363636 0.1363636 0.2727273), wk = 0.0028902 k( 137) = ( 0.1295455 0.1295455 0.2590909), wk = 0.0028902 k( 138) = ( 0.1227273 0.1227273 0.2454545), wk = 0.0028902 k( 139) = ( 0.1159091 0.1159091 0.2318182), wk = 0.0028902 k( 140) = ( 0.1090909 0.1090909 0.2181818), wk = 0.0028902 k( 141) = ( 0.1022727 0.1022727 0.2045454), wk = 0.0028902 k( 142) = ( 0.0954545 0.0954545 0.1909091), wk = 0.0028902 k( 143) = ( 0.0886364 0.0886364 0.1772727), wk = 0.0028902 k( 144) = ( 0.0818182 0.0818182 0.1636364), wk = 0.0028902 k( 145) = ( 0.0750000 0.0750000 0.1500000), wk = 0.0028902 k( 146) = ( 0.0681818 0.0681818 0.1363636), wk = 0.0028902 k( 147) = ( 0.0613636 0.0613636 0.1227273), wk = 0.0028902 k( 148) = ( 0.0545455 0.0545455 0.1090909), wk = 0.0028902 k( 149) = ( 0.0477273 0.0477273 0.0954545), wk = 0.0028902 k( 150) = ( 0.0409091 0.0409091 0.0818182), wk = 0.0028902 k( 151) = ( 0.0340909 0.0340909 0.0681818), wk = 0.0028902 k( 152) = ( 0.0272727 0.0272727 0.0545455), wk = 0.0028902 k( 153) = ( 0.0204545 0.0204545 0.0409091), wk = 0.0028902 k( 154) = ( 0.0136364 0.0136364 0.0272727), wk = 0.0028902 k( 155) = ( 0.0068182 0.0068182 0.0136364), wk = 0.0028902 k( 156) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028902 k( 157) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028902 k( 158) = ( 0.0111111 0.0111111 0.0111111), wk = 0.0028902 k( 159) = ( 0.0222222 0.0222222 0.0222222), wk = 0.0028902 k( 160) = ( 0.0333333 0.0333333 0.0333333), wk = 0.0028902 k( 161) = ( 0.0444444 0.0444444 0.0444444), wk = 0.0028902 k( 162) = ( 0.0555556 0.0555556 0.0555556), wk = 0.0028902 k( 163) = ( 0.0666667 0.0666667 0.0666667), wk = 0.0028902 k( 164) = ( 0.0777778 0.0777778 0.0777778), wk = 0.0028902 k( 165) = ( 0.0888889 0.0888889 0.0888889), wk = 0.0028902 k( 166) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0028902 k( 167) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0028902 k( 168) = ( 0.1222222 0.1222222 0.1222222), wk = 0.0028902 k( 169) = ( 0.1333333 0.1333333 0.1333333), wk = 0.0028902 k( 170) = ( 0.1444444 0.1444444 0.1444444), wk = 0.0028902 k( 171) = ( 0.1555556 0.1555556 0.1555556), wk = 0.0028902 k( 172) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0028902 k( 173) = ( 0.1777778 0.1777778 0.1777778), wk = 0.0028902 k( 174) = ( 0.1888889 0.1888889 0.1888889), wk = 0.0028902 k( 175) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0028902 k( 176) = ( 0.2111111 0.2111111 0.2111111), wk = 0.0028902 k( 177) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0028902 k( 178) = ( 0.2333333 0.2333333 0.2333333), wk = 0.0028902 k( 179) = ( 0.2444444 0.2444444 0.2444444), wk = 0.0028902 k( 180) = ( 0.2555556 0.2555556 0.2555556), wk = 0.0028902 k( 181) = ( 0.2666667 0.2666667 0.2666667), wk = 0.0028902 k( 182) = ( 0.2777778 0.2777778 0.2777778), wk = 0.0028902 k( 183) = ( 0.2888889 0.2888889 0.2888889), wk = 0.0028902 k( 184) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0028902 k( 185) = ( 0.3111111 0.3111111 0.3111111), wk = 0.0028902 k( 186) = ( 0.3222222 0.3222222 0.3222222), wk = 0.0028902 k( 187) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0028902 k( 188) = ( 0.3444444 0.3444444 0.3444444), wk = 0.0028902 k( 189) = ( 0.3555556 0.3555556 0.3555556), wk = 0.0028902 k( 190) = ( 0.3666667 0.3666667 0.3666667), wk = 0.0028902 k( 191) = ( 0.3777778 0.3777778 0.3777778), wk = 0.0028902 k( 192) = ( 0.3888889 0.3888889 0.3888889), wk = 0.0028902 k( 193) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0028902 k( 194) = ( 0.4111111 0.4111111 0.4111111), wk = 0.0028902 k( 195) = ( 0.4222222 0.4222222 0.4222222), wk = 0.0028902 k( 196) = ( 0.4333333 0.4333333 0.4333333), wk = 0.0028902 k( 197) = ( 0.4444444 0.4444444 0.4444444), wk = 0.0028902 k( 198) = ( 0.4555556 0.4555556 0.4555556), wk = 0.0028902 k( 199) = ( 0.4666667 0.4666667 0.4666667), wk = 0.0028902 k( 200) = ( 0.4777778 0.4777778 0.4777778), wk = 0.0028902 k( 201) = ( 0.4888889 0.4888889 0.4888889), wk = 0.0028902 k( 202) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028902 k( 203) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028902 k( 204) = ( 0.5039062 0.4921875 0.5039063), wk = 0.0028902 k( 205) = ( 0.5078125 0.4843750 0.5078125), wk = 0.0028902 k( 206) = ( 0.5117188 0.4765625 0.5117188), wk = 0.0028902 k( 207) = ( 0.5156250 0.4687500 0.5156250), wk = 0.0028902 k( 208) = ( 0.5195312 0.4609375 0.5195313), wk = 0.0028902 k( 209) = ( 0.5234375 0.4531250 0.5234375), wk = 0.0028902 k( 210) = ( 0.5273438 0.4453125 0.5273438), wk = 0.0028902 k( 211) = ( 0.5312500 0.4375000 0.5312500), wk = 0.0028902 k( 212) = ( 0.5351562 0.4296875 0.5351562), wk = 0.0028902 k( 213) = ( 0.5390625 0.4218750 0.5390625), wk = 0.0028902 k( 214) = ( 0.5429688 0.4140625 0.5429688), wk = 0.0028902 k( 215) = ( 0.5468750 0.4062500 0.5468750), wk = 0.0028902 k( 216) = ( 0.5507812 0.3984375 0.5507812), wk = 0.0028902 k( 217) = ( 0.5546875 0.3906250 0.5546875), wk = 0.0028902 k( 218) = ( 0.5585938 0.3828125 0.5585938), wk = 0.0028902 k( 219) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0028902 k( 220) = ( 0.5664062 0.3671875 0.5664063), wk = 0.0028902 k( 221) = ( 0.5703125 0.3593750 0.5703125), wk = 0.0028902 k( 222) = ( 0.5742188 0.3515625 0.5742188), wk = 0.0028902 k( 223) = ( 0.5781250 0.3437500 0.5781250), wk = 0.0028902 k( 224) = ( 0.5820312 0.3359375 0.5820313), wk = 0.0028902 k( 225) = ( 0.5859375 0.3281250 0.5859375), wk = 0.0028902 k( 226) = ( 0.5898438 0.3203125 0.5898438), wk = 0.0028902 k( 227) = ( 0.5937500 0.3125000 0.5937500), wk = 0.0028902 k( 228) = ( 0.5976562 0.3046875 0.5976563), wk = 0.0028902 k( 229) = ( 0.6015625 0.2968750 0.6015625), wk = 0.0028902 k( 230) = ( 0.6054688 0.2890625 0.6054688), wk = 0.0028902 k( 231) = ( 0.6093750 0.2812500 0.6093750), wk = 0.0028902 k( 232) = ( 0.6132812 0.2734375 0.6132812), wk = 0.0028902 k( 233) = ( 0.6171875 0.2656250 0.6171875), wk = 0.0028902 k( 234) = ( 0.6210938 0.2578125 0.6210938), wk = 0.0028902 k( 235) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028902 k( 236) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028902 k( 237) = ( 0.6184211 0.2500000 0.6315789), wk = 0.0028902 k( 238) = ( 0.6118421 0.2500000 0.6381579), wk = 0.0028902 k( 239) = ( 0.6052632 0.2500000 0.6447368), wk = 0.0028902 k( 240) = ( 0.5986842 0.2500000 0.6513158), wk = 0.0028902 k( 241) = ( 0.5921053 0.2500000 0.6578947), wk = 0.0028902 k( 242) = ( 0.5855263 0.2500000 0.6644737), wk = 0.0028902 k( 243) = ( 0.5789474 0.2500000 0.6710526), wk = 0.0028902 k( 244) = ( 0.5723684 0.2500000 0.6776316), wk = 0.0028902 k( 245) = ( 0.5657895 0.2500000 0.6842105), wk = 0.0028902 k( 246) = ( 0.5592105 0.2500000 0.6907895), wk = 0.0028902 k( 247) = ( 0.5526316 0.2500000 0.6973684), wk = 0.0028902 k( 248) = ( 0.5460526 0.2500000 0.7039474), wk = 0.0028902 k( 249) = ( 0.5394737 0.2500000 0.7105263), wk = 0.0028902 k( 250) = ( 0.5328947 0.2500000 0.7171053), wk = 0.0028902 k( 251) = ( 0.5263158 0.2500000 0.7236842), wk = 0.0028902 k( 252) = ( 0.5197368 0.2500000 0.7302632), wk = 0.0028902 k( 253) = ( 0.5131579 0.2500000 0.7368421), wk = 0.0028902 k( 254) = ( 0.5065789 0.2500000 0.7434211), wk = 0.0028902 k( 255) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028902 k( 256) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028902 k( 257) = ( 0.5000000 0.2567568 0.7432432), wk = 0.0028902 k( 258) = ( 0.5000000 0.2635135 0.7364865), wk = 0.0028902 k( 259) = ( 0.5000000 0.2702703 0.7297297), wk = 0.0028902 k( 260) = ( 0.5000000 0.2770270 0.7229730), wk = 0.0028902 k( 261) = ( 0.5000000 0.2837838 0.7162162), wk = 0.0028902 k( 262) = ( 0.5000000 0.2905405 0.7094595), wk = 0.0028902 k( 263) = ( 0.5000000 0.2972973 0.7027027), wk = 0.0028902 k( 264) = ( 0.5000000 0.3040541 0.6959460), wk = 0.0028902 k( 265) = ( 0.5000000 0.3108108 0.6891892), wk = 0.0028902 k( 266) = ( 0.5000000 0.3175676 0.6824324), wk = 0.0028902 k( 267) = ( 0.5000000 0.3243243 0.6756757), wk = 0.0028902 k( 268) = ( 0.5000000 0.3310811 0.6689189), wk = 0.0028902 k( 269) = ( 0.5000000 0.3378378 0.6621622), wk = 0.0028902 k( 270) = ( 0.5000000 0.3445946 0.6554054), wk = 0.0028902 k( 271) = ( 0.5000000 0.3513514 0.6486487), wk = 0.0028902 k( 272) = ( 0.5000000 0.3581081 0.6418919), wk = 0.0028902 k( 273) = ( 0.5000000 0.3648649 0.6351351), wk = 0.0028902 k( 274) = ( 0.5000000 0.3716216 0.6283784), wk = 0.0028902 k( 275) = ( 0.5000000 0.3783784 0.6216216), wk = 0.0028902 k( 276) = ( 0.5000000 0.3851351 0.6148649), wk = 0.0028902 k( 277) = ( 0.5000000 0.3918919 0.6081081), wk = 0.0028902 k( 278) = ( 0.5000000 0.3986486 0.6013513), wk = 0.0028902 k( 279) = ( 0.5000000 0.4054054 0.5945946), wk = 0.0028902 k( 280) = ( 0.5000000 0.4121622 0.5878378), wk = 0.0028902 k( 281) = ( 0.5000000 0.4189189 0.5810811), wk = 0.0028902 k( 282) = ( 0.5000000 0.4256757 0.5743243), wk = 0.0028902 k( 283) = ( 0.5000000 0.4324324 0.5675676), wk = 0.0028902 k( 284) = ( 0.5000000 0.4391892 0.5608108), wk = 0.0028902 k( 285) = ( 0.5000000 0.4459459 0.5540540), wk = 0.0028902 k( 286) = ( 0.5000000 0.4527027 0.5472973), wk = 0.0028902 k( 287) = ( 0.5000000 0.4594595 0.5405405), wk = 0.0028902 k( 288) = ( 0.5000000 0.4662162 0.5337838), wk = 0.0028902 k( 289) = ( 0.5000000 0.4729730 0.5270270), wk = 0.0028902 k( 290) = ( 0.5000000 0.4797297 0.5202703), wk = 0.0028902 k( 291) = ( 0.5000000 0.4864865 0.5135135), wk = 0.0028902 k( 292) = ( 0.5000000 0.4932432 0.5067568), wk = 0.0028902 k( 293) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028902 k( 294) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028902 k( 295) = ( 0.4960938 0.4960938 0.5078125), wk = 0.0028902 k( 296) = ( 0.4921875 0.4921875 0.5156250), wk = 0.0028902 k( 297) = ( 0.4882812 0.4882812 0.5234375), wk = 0.0028902 k( 298) = ( 0.4843750 0.4843750 0.5312500), wk = 0.0028902 k( 299) = ( 0.4804688 0.4804688 0.5390625), wk = 0.0028902 k( 300) = ( 0.4765625 0.4765625 0.5468750), wk = 0.0028902 k( 301) = ( 0.4726562 0.4726562 0.5546875), wk = 0.0028902 k( 302) = ( 0.4687500 0.4687500 0.5625000), wk = 0.0028902 k( 303) = ( 0.4648438 0.4648438 0.5703125), wk = 0.0028902 k( 304) = ( 0.4609375 0.4609375 0.5781250), wk = 0.0028902 k( 305) = ( 0.4570312 0.4570312 0.5859375), wk = 0.0028902 k( 306) = ( 0.4531250 0.4531250 0.5937500), wk = 0.0028902 k( 307) = ( 0.4492188 0.4492188 0.6015625), wk = 0.0028902 k( 308) = ( 0.4453125 0.4453125 0.6093750), wk = 0.0028902 k( 309) = ( 0.4414062 0.4414062 0.6171875), wk = 0.0028902 k( 310) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0028902 k( 311) = ( 0.4335938 0.4335938 0.6328125), wk = 0.0028902 k( 312) = ( 0.4296875 0.4296875 0.6406250), wk = 0.0028902 k( 313) = ( 0.4257812 0.4257812 0.6484375), wk = 0.0028902 k( 314) = ( 0.4218750 0.4218750 0.6562500), wk = 0.0028902 k( 315) = ( 0.4179688 0.4179688 0.6640625), wk = 0.0028902 k( 316) = ( 0.4140625 0.4140625 0.6718750), wk = 0.0028902 k( 317) = ( 0.4101562 0.4101562 0.6796875), wk = 0.0028902 k( 318) = ( 0.4062500 0.4062500 0.6875000), wk = 0.0028902 k( 319) = ( 0.4023438 0.4023438 0.6953125), wk = 0.0028902 k( 320) = ( 0.3984375 0.3984375 0.7031250), wk = 0.0028902 k( 321) = ( 0.3945312 0.3945312 0.7109375), wk = 0.0028902 k( 322) = ( 0.3906250 0.3906250 0.7187500), wk = 0.0028902 k( 323) = ( 0.3867188 0.3867188 0.7265625), wk = 0.0028902 k( 324) = ( 0.3828125 0.3828125 0.7343750), wk = 0.0028902 k( 325) = ( 0.3789062 0.3789062 0.7421875), wk = 0.0028902 k( 326) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028902 k( 327) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028902 k( 328) = ( 0.6184211 0.2368421 0.6184211), wk = 0.0028902 k( 329) = ( 0.6118421 0.2236842 0.6118421), wk = 0.0028902 k( 330) = ( 0.6052632 0.2105263 0.6052632), wk = 0.0028902 k( 331) = ( 0.5986842 0.1973684 0.5986842), wk = 0.0028902 k( 332) = ( 0.5921053 0.1842105 0.5921053), wk = 0.0028902 k( 333) = ( 0.5855263 0.1710526 0.5855263), wk = 0.0028902 k( 334) = ( 0.5789474 0.1578947 0.5789474), wk = 0.0028902 k( 335) = ( 0.5723684 0.1447368 0.5723684), wk = 0.0028902 k( 336) = ( 0.5657895 0.1315790 0.5657895), wk = 0.0028902 k( 337) = ( 0.5592105 0.1184210 0.5592105), wk = 0.0028902 k( 338) = ( 0.5526316 0.1052632 0.5526316), wk = 0.0028902 k( 339) = ( 0.5460526 0.0921053 0.5460526), wk = 0.0028902 k( 340) = ( 0.5394737 0.0789474 0.5394737), wk = 0.0028902 k( 341) = ( 0.5328947 0.0657895 0.5328947), wk = 0.0028902 k( 342) = ( 0.5263158 0.0526316 0.5263158), wk = 0.0028902 k( 343) = ( 0.5197368 0.0394737 0.5197368), wk = 0.0028902 k( 344) = ( 0.5131579 0.0263158 0.5131579), wk = 0.0028902 k( 345) = ( 0.5065789 0.0131579 0.5065789), wk = 0.0028902 k( 346) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028902 Dense grid: 55345 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 392, 30) NL pseudopotentials 0.23 Mb ( 196, 76) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1536) G-vector shells 0.00 Mb ( 420) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.72 Mb ( 392, 120) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.07 Mb ( 76, 2, 30) The potential is recalculated from file : ./Li2ZnGe.save/charge-density.dat Starting wfc are 46 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.1 secs Computing kpt #: 2 total cpu time spent up to now is 2.4 secs Computing kpt #: 3 total cpu time spent up to now is 2.7 secs Computing kpt #: 4 total cpu time spent up to now is 3.0 secs Computing kpt #: 5 total cpu time spent up to now is 3.3 secs Computing kpt #: 6 total cpu time spent up to now is 3.5 secs Computing kpt #: 7 total cpu time spent up to now is 3.9 secs Computing kpt #: 8 total cpu time spent up to now is 4.2 secs Computing kpt #: 9 total cpu time spent up to now is 4.5 secs Computing kpt #: 10 total cpu time spent up to now is 4.8 secs Computing kpt #: 11 total cpu time spent up to now is 5.2 secs Computing kpt #: 12 total cpu time spent up to now is 5.5 secs Computing kpt #: 13 total cpu time spent up to now is 5.8 secs Computing kpt #: 14 total cpu time spent up to now is 6.1 secs Computing kpt #: 15 total cpu time spent up to now is 6.5 secs Computing kpt #: 16 total cpu time spent up to now is 6.8 secs Computing kpt #: 17 total cpu time spent up to now is 7.1 secs Computing kpt #: 18 total cpu time spent up to now is 7.4 secs Computing kpt #: 19 total cpu time spent up to now is 7.7 secs Computing kpt #: 20 total cpu time spent up to now is 8.1 secs Computing kpt #: 21 total cpu time spent up to now is 8.4 secs Computing kpt #: 22 total cpu time spent up to now is 8.7 secs Computing kpt #: 23 total cpu time spent up to now is 9.1 secs Computing kpt #: 24 total cpu time spent up to now is 9.4 secs Computing kpt #: 25 total cpu time spent up to now is 9.7 secs Computing kpt #: 26 total cpu time spent up to now is 10.0 secs Computing kpt #: 27 total cpu time spent up to now is 10.4 secs Computing kpt #: 28 total cpu time spent up to now is 10.7 secs Computing kpt #: 29 total cpu time spent up to now is 11.0 secs Computing kpt #: 30 total cpu time spent up to now is 11.3 secs Computing kpt #: 31 total cpu time spent up to now is 11.6 secs Computing kpt #: 32 total cpu time spent up to now is 12.0 secs Computing kpt #: 33 total cpu time spent up to now is 12.3 secs Computing kpt #: 34 total cpu time spent up to now is 12.6 secs Computing kpt #: 35 total cpu time spent up to now is 12.9 secs Computing kpt #: 36 total cpu time spent up to now is 13.2 secs Computing kpt #: 37 total cpu time spent up to now is 13.5 secs Computing kpt #: 38 total cpu time spent up to now is 13.9 secs Computing kpt #: 39 total cpu time spent up to now is 14.1 secs Computing kpt #: 40 total cpu time spent up to now is 14.4 secs Computing kpt #: 41 total cpu time spent up to now is 14.7 secs Computing kpt #: 42 total cpu time spent up to now is 15.0 secs Computing kpt #: 43 total cpu time spent up to now is 15.2 secs Computing kpt #: 44 total cpu time spent up to now is 15.5 secs Computing kpt #: 45 total cpu time spent up to now is 15.8 secs Computing kpt #: 46 total cpu time spent up to now is 16.1 secs Computing kpt #: 47 total cpu time spent up to now is 16.3 secs Computing kpt #: 48 total cpu time spent up to now is 16.6 secs Computing kpt #: 49 total cpu time spent up to now is 16.9 secs Computing kpt #: 50 total cpu time spent up to now is 17.1 secs Computing kpt #: 51 total cpu time spent up to now is 17.4 secs Computing kpt #: 52 total cpu time spent up to now is 17.6 secs Computing kpt #: 53 total cpu time spent up to now is 17.9 secs Computing kpt #: 54 total cpu time spent up to now is 18.1 secs Computing kpt #: 55 total cpu time spent up to now is 18.4 secs Computing kpt #: 56 total cpu time spent up to now is 18.6 secs Computing kpt #: 57 total cpu time spent up to now is 18.9 secs Computing kpt #: 58 total cpu time spent up to now is 19.2 secs Computing kpt #: 59 total cpu time spent up to now is 19.4 secs Computing kpt #: 60 total cpu time spent up to now is 19.7 secs Computing kpt #: 61 total cpu time spent up to now is 19.9 secs Computing kpt #: 62 total cpu time spent up to now is 20.2 secs Computing kpt #: 63 total cpu time spent up to now is 20.4 secs Computing kpt #: 64 total cpu time spent up to now is 20.7 secs Computing kpt #: 65 total cpu time spent up to now is 21.0 secs Computing kpt #: 66 total cpu time spent up to now is 21.3 secs Computing kpt #: 67 total cpu time spent up to now is 21.6 secs Computing kpt #: 68 total cpu time spent up to now is 22.0 secs Computing kpt #: 69 total cpu time spent up to now is 22.3 secs Computing kpt #: 70 total cpu time spent up to now is 22.6 secs Computing kpt #: 71 total cpu time spent up to now is 22.9 secs Computing kpt #: 72 total cpu time spent up to now is 23.2 secs Computing kpt #: 73 total cpu time spent up to now is 23.4 secs Computing kpt #: 74 total cpu time spent up to now is 23.7 secs Computing kpt #: 75 total cpu time spent up to now is 24.0 secs Computing kpt #: 76 total cpu time spent up to now is 24.3 secs Computing kpt #: 77 total cpu time spent up to now is 24.5 secs Computing kpt #: 78 total cpu time spent up to now is 24.8 secs Computing kpt #: 79 total cpu time spent up to now is 25.1 secs Computing kpt #: 80 total cpu time spent up to now is 25.4 secs Computing kpt #: 81 total cpu time spent up to now is 25.6 secs Computing kpt #: 82 total cpu time spent up to now is 25.9 secs Computing kpt #: 83 total cpu time spent up to now is 26.2 secs Computing kpt #: 84 total cpu time spent up to now is 26.5 secs Computing kpt #: 85 total cpu time spent up to now is 26.7 secs Computing kpt #: 86 total cpu time spent up to now is 27.0 secs Computing kpt #: 87 total cpu time spent up to now is 27.3 secs Computing kpt #: 88 total cpu time spent up to now is 27.6 secs Computing kpt #: 89 total cpu time spent up to now is 27.9 secs Computing kpt #: 90 total cpu time spent up to now is 28.2 secs Computing kpt #: 91 total cpu time spent up to now is 28.5 secs Computing kpt #: 92 total cpu time spent up to now is 28.8 secs Computing kpt #: 93 total cpu time spent up to now is 29.2 secs Computing kpt #: 94 total cpu time spent up to now is 29.5 secs Computing kpt #: 95 total cpu time spent up to now is 29.8 secs Computing kpt #: 96 total cpu time spent up to now is 30.1 secs Computing kpt #: 97 total cpu time spent up to now is 30.4 secs Computing kpt #: 98 total cpu time spent up to now is 30.7 secs Computing kpt #: 99 total cpu time spent up to now is 30.9 secs Computing kpt #: 100 total cpu time spent up to now is 31.2 secs Computing kpt #: 101 total cpu time spent up to now is 31.5 secs Computing kpt #: 102 total cpu time spent up to now is 31.8 secs Computing kpt #: 103 total cpu time spent up to now is 32.1 secs Computing kpt #: 104 total cpu time spent up to now is 32.4 secs Computing kpt #: 105 total cpu time spent up to now is 32.7 secs Computing kpt #: 106 total cpu time spent up to now is 33.1 secs Computing kpt #: 107 total cpu time spent up to now is 33.4 secs Computing kpt #: 108 total cpu time spent up to now is 33.7 secs Computing kpt #: 109 total cpu time spent up to now is 34.1 secs Computing kpt #: 110 total cpu time spent up to now is 34.4 secs Computing kpt #: 111 total cpu time spent up to now is 34.8 secs Computing kpt #: 112 total cpu time spent up to now is 35.1 secs Computing kpt #: 113 total cpu time spent up to now is 35.4 secs Computing kpt #: 114 total cpu time spent up to now is 35.7 secs Computing kpt #: 115 total cpu time spent up to now is 36.2 secs Computing kpt #: 116 total cpu time spent up to now is 36.5 secs Computing kpt #: 117 total cpu time spent up to now is 36.8 secs Computing kpt #: 118 total cpu time spent up to now is 37.1 secs Computing kpt #: 119 total cpu time spent up to now is 37.5 secs Computing kpt #: 120 total cpu time spent up to now is 37.8 secs Computing kpt #: 121 total cpu time spent up to now is 38.1 secs Computing kpt #: 122 total cpu time spent up to now is 38.4 secs Computing kpt #: 123 total cpu time spent up to now is 38.7 secs Computing kpt #: 124 total cpu time spent up to now is 39.0 secs Computing kpt #: 125 total cpu time spent up to now is 39.3 secs Computing kpt #: 126 total cpu time spent up to now is 39.6 secs Computing kpt #: 127 total cpu time spent up to now is 39.9 secs Computing kpt #: 128 total cpu time spent up to now is 40.2 secs Computing kpt #: 129 total cpu time spent up to now is 40.5 secs Computing kpt #: 130 total cpu time spent up to now is 40.8 secs Computing kpt #: 131 total cpu time spent up to now is 41.1 secs Computing kpt #: 132 total cpu time spent up to now is 41.4 secs Computing kpt #: 133 total cpu time spent up to now is 41.8 secs Computing kpt #: 134 total cpu time spent up to now is 42.1 secs Computing kpt #: 135 total cpu time spent up to now is 42.4 secs Computing kpt #: 136 total cpu time spent up to now is 42.7 secs Computing kpt #: 137 total cpu time spent up to now is 43.0 secs Computing kpt #: 138 total cpu time spent up to now is 43.3 secs Computing kpt #: 139 total cpu time spent up to now is 43.6 secs Computing kpt #: 140 total cpu time spent up to now is 43.9 secs Computing kpt #: 141 total cpu time spent up to now is 44.2 secs Computing kpt #: 142 total cpu time spent up to now is 44.5 secs Computing kpt #: 143 total cpu time spent up to now is 44.9 secs Computing kpt #: 144 total cpu time spent up to now is 45.2 secs Computing kpt #: 145 total cpu time spent up to now is 45.5 secs Computing kpt #: 146 total cpu time spent up to now is 45.8 secs Computing kpt #: 147 total cpu time spent up to now is 46.1 secs Computing kpt #: 148 total cpu time spent up to now is 46.5 secs Computing kpt #: 149 total cpu time spent up to now is 46.8 secs Computing kpt #: 150 total cpu time spent up to now is 47.1 secs Computing kpt #: 151 total cpu time spent up to now is 47.4 secs Computing kpt #: 152 total cpu time spent up to now is 47.6 secs Computing kpt #: 153 total cpu time spent up to now is 47.9 secs Computing kpt #: 154 total cpu time spent up to now is 48.2 secs Computing kpt #: 155 total cpu time spent up to now is 48.5 secs Computing kpt #: 156 total cpu time spent up to now is 48.8 secs Computing kpt #: 157 total cpu time spent up to now is 49.1 secs Computing kpt #: 158 total cpu time spent up to now is 49.4 secs Computing kpt #: 159 total cpu time spent up to now is 49.7 secs Computing kpt #: 160 total cpu time spent up to now is 50.0 secs Computing kpt #: 161 total cpu time spent up to now is 50.3 secs Computing kpt #: 162 total cpu time spent up to now is 50.6 secs Computing kpt #: 163 total cpu time spent up to now is 50.9 secs Computing kpt #: 164 total cpu time spent up to now is 51.2 secs Computing kpt #: 165 total cpu time spent up to now is 51.4 secs Computing kpt #: 166 total cpu time spent up to now is 51.8 secs Computing kpt #: 167 total cpu time spent up to now is 52.1 secs Computing kpt #: 168 total cpu time spent up to now is 52.4 secs Computing kpt #: 169 total cpu time spent up to now is 52.7 secs Computing kpt #: 170 total cpu time spent up to now is 53.0 secs Computing kpt #: 171 total cpu time spent up to now is 53.3 secs Computing kpt #: 172 total cpu time spent up to now is 53.6 secs Computing kpt #: 173 total cpu time spent up to now is 53.9 secs Computing kpt #: 174 total cpu time spent up to now is 54.2 secs Computing kpt #: 175 total cpu time spent up to now is 54.5 secs Computing kpt #: 176 total cpu time spent up to now is 54.7 secs Computing kpt #: 177 total cpu time spent up to now is 55.0 secs Computing kpt #: 178 total cpu time spent up to now is 55.3 secs Computing kpt #: 179 total cpu time spent up to now is 55.6 secs Computing kpt #: 180 total cpu time spent up to now is 55.8 secs Computing kpt #: 181 total cpu time spent up to now is 56.1 secs Computing kpt #: 182 total cpu time spent up to now is 56.4 secs Computing kpt #: 183 total cpu time spent up to now is 56.7 secs Computing kpt #: 184 total cpu time spent up to now is 56.9 secs Computing kpt #: 185 total cpu time spent up to now is 57.2 secs Computing kpt #: 186 total cpu time spent up to now is 57.4 secs Computing kpt #: 187 total cpu time spent up to now is 57.7 secs Computing kpt #: 188 total cpu time spent up to now is 58.0 secs Computing kpt #: 189 total cpu time spent up to now is 58.2 secs Computing kpt #: 190 total cpu time spent up to now is 58.5 secs Computing kpt #: 191 total cpu time spent up to now is 58.7 secs Computing kpt #: 192 total cpu time spent up to now is 59.0 secs Computing kpt #: 193 total cpu time spent up to now is 59.2 secs Computing kpt #: 194 total cpu time spent up to now is 59.5 secs Computing kpt #: 195 total cpu time spent up to now is 59.8 secs Computing kpt #: 196 total cpu time spent up to now is 60.0 secs Computing kpt #: 197 total cpu time spent up to now is 60.3 secs Computing kpt #: 198 total cpu time spent up to now is 60.5 secs Computing kpt #: 199 total cpu time spent up to now is 60.8 secs Computing kpt #: 200 total cpu time spent up to now is 61.0 secs Computing kpt #: 201 total cpu time spent up to now is 61.3 secs Computing kpt #: 202 total cpu time spent up to now is 61.6 secs Computing kpt #: 203 total cpu time spent up to now is 61.8 secs Computing kpt #: 204 total cpu time spent up to now is 62.1 secs Computing kpt #: 205 total cpu time spent up to now is 62.3 secs Computing kpt #: 206 total cpu time spent up to now is 62.6 secs Computing kpt #: 207 total cpu time spent up to now is 62.8 secs Computing kpt #: 208 total cpu time spent up to now is 63.1 secs Computing kpt #: 209 total cpu time spent up to now is 63.4 secs Computing kpt #: 210 total cpu time spent up to now is 63.6 secs Computing kpt #: 211 total cpu time spent up to now is 63.9 secs Computing kpt #: 212 total cpu time spent up to now is 64.1 secs Computing kpt #: 213 total cpu time spent up to now is 64.4 secs Computing kpt #: 214 total cpu time spent up to now is 64.7 secs Computing kpt #: 215 total cpu time spent up to now is 64.9 secs Computing kpt #: 216 total cpu time spent up to now is 65.2 secs Computing kpt #: 217 total cpu time spent up to now is 65.5 secs Computing kpt #: 218 total cpu time spent up to now is 65.8 secs Computing kpt #: 219 total cpu time spent up to now is 66.1 secs Computing kpt #: 220 total cpu time spent up to now is 66.4 secs Computing kpt #: 221 total cpu time spent up to now is 66.7 secs Computing kpt #: 222 total cpu time spent up to now is 67.0 secs Computing kpt #: 223 total cpu time spent up to now is 67.3 secs Computing kpt #: 224 total cpu time spent up to now is 67.6 secs Computing kpt #: 225 total cpu time spent up to now is 67.9 secs Computing kpt #: 226 total cpu time spent up to now is 68.2 secs Computing kpt #: 227 total cpu time spent up to now is 68.5 secs Computing kpt #: 228 total cpu time spent up to now is 68.8 secs Computing kpt #: 229 total cpu time spent up to now is 69.1 secs Computing kpt #: 230 total cpu time spent up to now is 69.4 secs Computing kpt #: 231 total cpu time spent up to now is 69.7 secs Computing kpt #: 232 total cpu time spent up to now is 70.0 secs Computing kpt #: 233 total cpu time spent up to now is 70.3 secs Computing kpt #: 234 total cpu time spent up to now is 70.6 secs Computing kpt #: 235 total cpu time spent up to now is 70.9 secs Computing kpt #: 236 total cpu time spent up to now is 71.4 secs Computing kpt #: 237 total cpu time spent up to now is 71.7 secs Computing kpt #: 238 total cpu time spent up to now is 72.0 secs Computing kpt #: 239 total cpu time spent up to now is 72.3 secs Computing kpt #: 240 total cpu time spent up to now is 72.6 secs Computing kpt #: 241 total cpu time spent up to now is 72.9 secs Computing kpt #: 242 total cpu time spent up to now is 73.2 secs Computing kpt #: 243 total cpu time spent up to now is 73.5 secs Computing kpt #: 244 total cpu time spent up to now is 73.9 secs Computing kpt #: 245 total cpu time spent up to now is 74.2 secs Computing kpt #: 246 total cpu time spent up to now is 74.4 secs Computing kpt #: 247 total cpu time spent up to now is 74.7 secs Computing kpt #: 248 total cpu time spent up to now is 75.0 secs Computing kpt #: 249 total cpu time spent up to now is 75.3 secs Computing kpt #: 250 total cpu time spent up to now is 75.6 secs Computing kpt #: 251 total cpu time spent up to now is 75.8 secs Computing kpt #: 252 total cpu time spent up to now is 76.1 secs Computing kpt #: 253 total cpu time spent up to now is 76.4 secs Computing kpt #: 254 total cpu time spent up to now is 76.7 secs Computing kpt #: 255 total cpu time spent up to now is 77.0 secs Computing kpt #: 256 total cpu time spent up to now is 77.2 secs Computing kpt #: 257 total cpu time spent up to now is 77.5 secs Computing kpt #: 258 total cpu time spent up to now is 77.8 secs Computing kpt #: 259 total cpu time spent up to now is 78.1 secs Computing kpt #: 260 total cpu time spent up to now is 78.3 secs Computing kpt #: 261 total cpu time spent up to now is 78.6 secs Computing kpt #: 262 total cpu time spent up to now is 78.9 secs Computing kpt #: 263 total cpu time spent up to now is 79.2 secs Computing kpt #: 264 total cpu time spent up to now is 79.5 secs Computing kpt #: 265 total cpu time spent up to now is 79.8 secs Computing kpt #: 266 total cpu time spent up to now is 80.1 secs Computing kpt #: 267 total cpu time spent up to now is 80.5 secs Computing kpt #: 268 total cpu time spent up to now is 80.8 secs Computing kpt #: 269 total cpu time spent up to now is 81.1 secs Computing kpt #: 270 total cpu time spent up to now is 81.4 secs Computing kpt #: 271 total cpu time spent up to now is 81.7 secs Computing kpt #: 272 total cpu time spent up to now is 82.0 secs Computing kpt #: 273 total cpu time spent up to now is 82.3 secs Computing kpt #: 274 total cpu time spent up to now is 82.6 secs Computing kpt #: 275 total cpu time spent up to now is 82.9 secs Computing kpt #: 276 total cpu time spent up to now is 83.2 secs Computing kpt #: 277 total cpu time spent up to now is 83.5 secs Computing kpt #: 278 total cpu time spent up to now is 83.8 secs Computing kpt #: 279 total cpu time spent up to now is 84.1 secs Computing kpt #: 280 total cpu time spent up to now is 84.4 secs Computing kpt #: 281 total cpu time spent up to now is 84.6 secs Computing kpt #: 282 total cpu time spent up to now is 84.9 secs Computing kpt #: 283 total cpu time spent up to now is 85.2 secs Computing kpt #: 284 total cpu time spent up to now is 85.4 secs Computing kpt #: 285 total cpu time spent up to now is 85.7 secs Computing kpt #: 286 total cpu time spent up to now is 85.9 secs Computing kpt #: 287 total cpu time spent up to now is 86.2 secs Computing kpt #: 288 total cpu time spent up to now is 86.5 secs Computing kpt #: 289 total cpu time spent up to now is 86.7 secs Computing kpt #: 290 total cpu time spent up to now is 87.0 secs Computing kpt #: 291 total cpu time spent up to now is 87.2 secs Computing kpt #: 292 total cpu time spent up to now is 87.5 secs Computing kpt #: 293 total cpu time spent up to now is 87.7 secs Computing kpt #: 294 total cpu time spent up to now is 88.0 secs Computing kpt #: 295 total cpu time spent up to now is 88.2 secs Computing kpt #: 296 total cpu time spent up to now is 88.5 secs Computing kpt #: 297 total cpu time spent up to now is 88.8 secs Computing kpt #: 298 total cpu time spent up to now is 89.0 secs Computing kpt #: 299 total cpu time spent up to now is 89.3 secs Computing kpt #: 300 total cpu time spent up to now is 89.5 secs Computing kpt #: 301 total cpu time spent up to now is 89.8 secs Computing kpt #: 302 total cpu time spent up to now is 90.0 secs Computing kpt #: 303 total cpu time spent up to now is 90.3 secs Computing kpt #: 304 total cpu time spent up to now is 90.6 secs Computing kpt #: 305 total cpu time spent up to now is 90.8 secs Computing kpt #: 306 total cpu time spent up to now is 91.1 secs Computing kpt #: 307 total cpu time spent up to now is 91.4 secs Computing kpt #: 308 total cpu time spent up to now is 91.7 secs Computing kpt #: 309 total cpu time spent up to now is 92.0 secs Computing kpt #: 310 total cpu time spent up to now is 92.2 secs Computing kpt #: 311 total cpu time spent up to now is 92.5 secs Computing kpt #: 312 total cpu time spent up to now is 92.8 secs Computing kpt #: 313 total cpu time spent up to now is 93.1 secs Computing kpt #: 314 total cpu time spent up to now is 93.4 secs Computing kpt #: 315 total cpu time spent up to now is 93.7 secs Computing kpt #: 316 total cpu time spent up to now is 94.0 secs Computing kpt #: 317 total cpu time spent up to now is 94.3 secs Computing kpt #: 318 total cpu time spent up to now is 94.6 secs Computing kpt #: 319 total cpu time spent up to now is 94.9 secs Computing kpt #: 320 total cpu time spent up to now is 95.2 secs Computing kpt #: 321 total cpu time spent up to now is 95.5 secs Computing kpt #: 322 total cpu time spent up to now is 95.8 secs Computing kpt #: 323 total cpu time spent up to now is 96.1 secs Computing kpt #: 324 total cpu time spent up to now is 96.4 secs Computing kpt #: 325 total cpu time spent up to now is 96.7 secs Computing kpt #: 326 total cpu time spent up to now is 97.0 secs Computing kpt #: 327 total cpu time spent up to now is 97.3 secs Computing kpt #: 328 total cpu time spent up to now is 97.6 secs Computing kpt #: 329 total cpu time spent up to now is 97.9 secs Computing kpt #: 330 total cpu time spent up to now is 98.1 secs Computing kpt #: 331 total cpu time spent up to now is 98.4 secs Computing kpt #: 332 total cpu time spent up to now is 98.6 secs Computing kpt #: 333 total cpu time spent up to now is 98.9 secs Computing kpt #: 334 total cpu time spent up to now is 99.1 secs Computing kpt #: 335 total cpu time spent up to now is 99.4 secs Computing kpt #: 336 total cpu time spent up to now is 99.6 secs Computing kpt #: 337 total cpu time spent up to now is 99.9 secs Computing kpt #: 338 total cpu time spent up to now is 100.1 secs Computing kpt #: 339 total cpu time spent up to now is 100.4 secs Computing kpt #: 340 total cpu time spent up to now is 100.6 secs Computing kpt #: 341 total cpu time spent up to now is 100.9 secs Computing kpt #: 342 total cpu time spent up to now is 101.1 secs Computing kpt #: 343 total cpu time spent up to now is 101.4 secs Computing kpt #: 344 total cpu time spent up to now is 101.7 secs Computing kpt #: 345 total cpu time spent up to now is 101.9 secs Computing kpt #: 346 total cpu time spent up to now is 102.2 secs ethr = 4.55E-08, avg # of iterations = 14.7 total cpu time spent up to now is 102.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 6855 PWs) bands (ev): -39.3982 -39.3982 -39.3776 -39.3776 -3.3902 -3.3902 -0.9693 -0.9693 -0.9693 -0.9693 -0.6434 -0.6434 -0.5996 -0.5996 -0.5996 -0.5996 6.1719 6.1719 6.6407 6.6407 6.8620 6.8620 6.8620 6.8620 9.8592 9.8592 9.8592 9.8592 9.8747 9.8747 k = 0.0096-0.0056 0.0079 ( 6855 PWs) bands (ev): -39.3982 -39.3982 -39.3776 -39.3776 -3.3891 -3.3891 -0.9693 -0.9693 -0.9693 -0.9693 -0.6433 -0.6433 -0.5997 -0.5997 -0.5996 -0.5996 6.1403 6.1403 6.6492 6.6492 6.8560 6.8560 6.8817 6.8817 9.8612 9.8612 9.8654 9.8654 9.8797 9.8797 k = 0.0192-0.0111 0.0157 ( 6867 PWs) bands (ev): -39.3982 -39.3982 -39.3776 -39.3776 -3.3860 -3.3860 -0.9693 -0.9693 -0.9692 -0.9692 -0.6432 -0.6432 -0.5999 -0.5999 -0.5995 -0.5995 6.0612 6.0612 6.6561 6.6561 6.8384 6.8384 6.9441 6.9441 9.8642 9.8642 9.8837 9.8837 9.8975 9.8975 k = 0.0288-0.0167 0.0236 ( 6867 PWs) bands (ev): -39.3982 -39.3982 -39.3776 -39.3776 -3.3807 -3.3807 -0.9693 -0.9693 -0.9691 -0.9691 -0.6430 -0.6430 -0.6003 -0.6003 -0.5994 -0.5994 5.9581 5.9581 6.6443 6.6443 6.8097 6.8097 7.0432 7.0432 9.8668 9.8668 9.9135 9.9135 9.9288 9.9288 k = 0.0385-0.0222 0.0314 ( 6867 PWs) bands (ev): -39.3981 -39.3981 -39.3777 -39.3777 -3.3734 -3.3734 -0.9693 -0.9693 -0.9689 -0.9689 -0.6427 -0.6427 -0.6008 -0.6008 -0.5992 -0.5992 5.8444 5.8444 6.6153 6.6153 6.7707 6.7707 7.1643 7.1643 9.8697 9.8697 9.9539 9.9539 9.9720 9.9720 k = 0.0481-0.0278 0.0393 ( 6867 PWs) bands (ev): -39.3981 -39.3981 -39.3777 -39.3777 -3.3639 -3.3639 -0.9693 -0.9693 -0.9688 -0.9688 -0.6424 -0.6424 -0.6015 -0.6015 -0.5989 -0.5989 5.7264 5.7264 6.5738 6.5738 6.7224 6.7224 7.2971 7.2971 9.8731 9.8731 10.0037 10.0037 10.0256 10.0256 k = 0.0577-0.0333 0.0471 ( 6867 PWs) bands (ev): -39.3980 -39.3980 -39.3778 -39.3778 -3.3524 -3.3524 -0.9693 -0.9693 -0.9685 -0.9685 -0.6419 -0.6419 -0.6022 -0.6022 -0.5987 -0.5987 5.6071 5.6071 6.5224 6.5224 6.6660 6.6660 7.4361 7.4361 9.8771 9.8771 10.0616 10.0616 10.0879 10.0879 k = 0.0673-0.0389 0.0550 ( 6879 PWs) bands (ev): -39.3979 -39.3979 -39.3779 -39.3779 -3.3389 -3.3389 -0.9692 -0.9692 -0.9682 -0.9682 -0.6414 -0.6414 -0.6031 -0.6031 -0.5983 -0.5983 5.4883 5.4883 6.4633 6.4633 6.6026 6.6026 7.5778 7.5778 9.8817 9.8817 10.1262 10.1262 10.1576 10.1576 k = 0.0769-0.0444 0.0628 ( 6883 PWs) bands (ev): -39.3978 -39.3978 -39.3779 -39.3779 -3.3234 -3.3234 -0.9692 -0.9692 -0.9679 -0.9679 -0.6408 -0.6408 -0.6041 -0.6041 -0.5979 -0.5979 5.3708 5.3708 6.3978 6.3978 6.5333 6.5333 7.7196 7.7196 9.8870 9.8870 10.1956 10.1956 10.2330 10.2330 k = 0.0865-0.0500 0.0707 ( 6891 PWs) bands (ev): -39.3977 -39.3977 -39.3780 -39.3780 -3.3058 -3.3058 -0.9691 -0.9691 -0.9675 -0.9675 -0.6401 -0.6401 -0.6051 -0.6051 -0.5975 -0.5975 5.2551 5.2551 6.3271 6.3271 6.4593 6.4593 7.8585 7.8585 9.8929 9.8929 10.2644 10.2644 10.3129 10.3129 k = 0.0962-0.0555 0.0785 ( 6899 PWs) bands (ev): -39.3976 -39.3976 -39.3781 -39.3781 -3.2864 -3.2864 -0.9690 -0.9690 -0.9671 -0.9671 -0.6394 -0.6394 -0.6062 -0.6062 -0.5970 -0.5970 5.1417 5.1417 6.2523 6.2523 6.3813 6.3813 7.9905 7.9905 9.8994 9.8994 10.1910 10.1910 10.3540 10.3540 k = 0.1058-0.0611 0.0864 ( 6891 PWs) bands (ev): -39.3975 -39.3975 -39.3783 -39.3783 -3.2650 -3.2650 -0.9689 -0.9689 -0.9667 -0.9667 -0.6385 -0.6385 -0.6073 -0.6073 -0.5965 -0.5965 5.0307 5.0307 6.1742 6.1742 6.3004 6.3004 8.1102 8.1102 9.9065 9.9065 10.0424 10.0424 10.4305 10.4305 k = 0.1154-0.0666 0.0942 ( 6895 PWs) bands (ev): -39.3973 -39.3973 -39.3784 -39.3784 -3.2417 -3.2417 -0.9687 -0.9687 -0.9662 -0.9662 -0.6376 -0.6376 -0.6083 -0.6083 -0.5959 -0.5959 4.9224 4.9224 6.0937 6.0937 6.2173 6.2173 8.2090 8.2090 9.9134 9.9134 9.9142 9.9142 10.5102 10.5102 k = 0.1250-0.0722 0.1021 ( 6899 PWs) bands (ev): -39.3972 -39.3972 -39.3785 -39.3785 -3.2167 -3.2167 -0.9684 -0.9684 -0.9657 -0.9657 -0.6367 -0.6367 -0.6094 -0.6094 -0.5953 -0.5953 4.8168 4.8168 6.0113 6.0113 6.1325 6.1325 8.2753 8.2753 9.8182 9.8182 9.9224 9.9224 10.5907 10.5907 k = 0.1346-0.0777 0.1099 ( 6907 PWs) bands (ev): -39.3970 -39.3970 -39.3787 -39.3787 -3.1898 -3.1898 -0.9680 -0.9680 -0.9652 -0.9652 -0.6356 -0.6356 -0.6103 -0.6103 -0.5946 -0.5946 4.7140 4.7140 5.9278 5.9278 6.0467 6.0467 8.2964 8.2964 9.7703 9.7703 9.9311 9.9311 10.6714 10.6714 k = 0.1442-0.0833 0.1178 ( 6915 PWs) bands (ev): -39.3969 -39.3969 -39.3788 -39.3788 -3.1613 -3.1613 -0.9675 -0.9675 -0.9646 -0.9646 -0.6345 -0.6345 -0.6111 -0.6111 -0.5938 -0.5938 4.6141 4.6141 5.8435 5.8435 5.9603 5.9603 8.2648 8.2648 9.7780 9.7780 9.9402 9.9402 10.7522 10.7522 k = 0.1538-0.0888 0.1256 ( 6907 PWs) bands (ev): -39.3967 -39.3967 -39.3790 -39.3790 -3.1312 -3.1312 -0.9669 -0.9669 -0.9640 -0.9640 -0.6334 -0.6334 -0.6117 -0.6117 -0.5930 -0.5930 4.5172 4.5172 5.7589 5.7589 5.8737 5.8737 8.1834 8.1834 9.8386 9.8386 9.9498 9.9498 10.8328 10.8328 k = 0.1635-0.0944 0.1335 ( 6903 PWs) bands (ev): -39.3965 -39.3965 -39.3791 -39.3791 -3.0995 -3.0995 -0.9661 -0.9661 -0.9633 -0.9633 -0.6321 -0.6321 -0.6121 -0.6121 -0.5922 -0.5922 4.4231 4.4231 5.6743 5.6743 5.7874 5.7874 8.0634 8.0634 9.9414 9.9414 9.9598 9.9598 10.9134 10.9134 k = 0.1731-0.0999 0.1413 ( 6911 PWs) bands (ev): -39.3963 -39.3963 -39.3793 -39.3793 -3.0664 -3.0664 -0.9652 -0.9652 -0.9627 -0.9627 -0.6309 -0.6309 -0.6123 -0.6123 -0.5913 -0.5913 4.3321 4.3321 5.5902 5.5902 5.7016 5.7016 7.9170 7.9170 9.9702 9.9702 10.0744 10.0744 10.9940 10.9940 k = 0.1827-0.1055 0.1492 ( 6907 PWs) bands (ev): -39.3961 -39.3961 -39.3795 -39.3795 -3.0320 -3.0320 -0.9640 -0.9640 -0.9620 -0.9620 -0.6295 -0.6295 -0.6121 -0.6121 -0.5903 -0.5903 4.2440 4.2440 5.5068 5.5068 5.6167 5.6167 7.7537 7.7537 9.9809 9.9809 10.2283 10.2283 11.0750 11.0750 k = 0.1923-0.1110 0.1570 ( 6899 PWs) bands (ev): -39.3959 -39.3959 -39.3797 -39.3797 -2.9963 -2.9963 -0.9625 -0.9625 -0.9612 -0.9612 -0.6281 -0.6281 -0.6116 -0.6116 -0.5893 -0.5893 4.1589 4.1589 5.4243 5.4243 5.5327 5.5327 7.5800 7.5800 9.9918 9.9918 10.3969 10.3969 11.1564 11.1564 k = 0.2019-0.1166 0.1649 ( 6907 PWs) bands (ev): -39.3957 -39.3957 -39.3798 -39.3798 -2.9595 -2.9595 -0.9607 -0.9607 -0.9605 -0.9605 -0.6267 -0.6267 -0.6107 -0.6107 -0.5883 -0.5883 4.0767 4.0767 5.3429 5.3429 5.4500 5.4500 7.3999 7.3999 10.0031 10.0031 10.5761 10.5761 11.2385 11.2385 k = 0.2115-0.1221 0.1727 ( 6903 PWs) bands (ev): -39.3955 -39.3955 -39.3800 -39.3800 -2.9216 -2.9216 -0.9598 -0.9598 -0.9586 -0.9586 -0.6253 -0.6253 -0.6093 -0.6093 -0.5871 -0.5871 3.9974 3.9974 5.2629 5.2629 5.3688 5.3688 7.2163 7.2163 10.0145 10.0145 10.7633 10.7633 11.3216 11.3216 k = 0.2212-0.1277 0.1806 ( 6919 PWs) bands (ev): -39.3953 -39.3953 -39.3802 -39.3802 -2.8830 -2.8830 -0.9590 -0.9590 -0.9561 -0.9561 -0.6238 -0.6238 -0.6073 -0.6073 -0.5860 -0.5860 3.9210 3.9210 5.1844 5.1844 5.2891 5.2891 7.0310 7.0310 10.0260 10.0260 10.9566 10.9566 11.4059 11.4059 k = 0.2308-0.1332 0.1884 ( 6927 PWs) bands (ev): -39.3951 -39.3951 -39.3804 -39.3804 -2.8436 -2.8436 -0.9582 -0.9582 -0.9531 -0.9531 -0.6223 -0.6223 -0.6047 -0.6047 -0.5847 -0.5847 3.8476 3.8476 5.1075 5.1075 5.2112 5.2112 6.8454 6.8454 10.0377 10.0377 11.1547 11.1547 11.4916 11.4916 k = 0.2404-0.1388 0.1963 ( 6899 PWs) bands (ev): -39.3948 -39.3948 -39.3806 -39.3806 -2.8037 -2.8037 -0.9574 -0.9574 -0.9496 -0.9496 -0.6208 -0.6208 -0.6015 -0.6015 -0.5834 -0.5834 3.7769 3.7769 5.0325 5.0325 5.1351 5.1351 6.6603 6.6603 10.0495 10.0495 11.3563 11.3563 11.5794 11.5794 k = 0.2500-0.1443 0.2041 ( 6899 PWs) bands (ev): -39.3946 -39.3946 -39.3808 -39.3808 -2.7634 -2.7634 -0.9566 -0.9566 -0.9456 -0.9456 -0.6193 -0.6193 -0.5974 -0.5974 -0.5821 -0.5821 3.7090 3.7090 4.9593 4.9593 5.0610 5.0610 6.4765 6.4765 10.0613 10.0613 11.5586 11.5586 11.6714 11.6714 k = 0.2596-0.1499 0.2120 ( 6899 PWs) bands (ev): -39.3944 -39.3944 -39.3810 -39.3810 -2.7230 -2.7230 -0.9558 -0.9558 -0.9411 -0.9411 -0.6178 -0.6178 -0.5925 -0.5925 -0.5807 -0.5807 3.6439 3.6439 4.8882 4.8882 4.9891 4.9891 6.2946 6.2946 10.0730 10.0730 11.7337 11.7337 11.7950 11.7950 k = 0.2692-0.1554 0.2198 ( 6907 PWs) bands (ev): -39.3942 -39.3942 -39.3812 -39.3812 -2.6826 -2.6826 -0.9550 -0.9550 -0.9359 -0.9359 -0.6164 -0.6164 -0.5866 -0.5866 -0.5792 -0.5792 3.5814 3.5814 4.8192 4.8192 4.9192 4.9192 6.1150 6.1150 10.0847 10.0847 11.8389 11.8389 11.9616 11.9616 k = 0.2788-0.1610 0.2277 ( 6907 PWs) bands (ev): -39.3939 -39.3939 -39.3814 -39.3814 -2.6424 -2.6424 -0.9542 -0.9542 -0.9302 -0.9302 -0.6149 -0.6149 -0.5795 -0.5795 -0.5777 -0.5777 3.5216 3.5216 4.7524 4.7524 4.8517 4.8517 5.9383 5.9383 10.0963 10.0963 11.9341 11.9341 12.0565 12.0565 k = 0.2885-0.1665 0.2355 ( 6907 PWs) bands (ev): -39.3937 -39.3937 -39.3816 -39.3816 -2.6027 -2.6027 -0.9534 -0.9534 -0.9238 -0.9238 -0.6135 -0.6135 -0.5762 -0.5762 -0.5713 -0.5713 3.4643 3.4643 4.6880 4.6880 4.7865 4.7865 5.7647 5.7647 10.1078 10.1078 12.0296 12.0296 12.1531 12.1531 k = 0.2981-0.1721 0.2434 ( 6915 PWs) bands (ev): -39.3935 -39.3935 -39.3818 -39.3818 -2.5637 -2.5637 -0.9527 -0.9527 -0.9169 -0.9169 -0.6121 -0.6121 -0.5746 -0.5746 -0.5616 -0.5616 3.4096 3.4096 4.6259 4.6259 4.7237 4.7237 5.5946 5.5946 10.1191 10.1191 12.1263 12.1263 12.2514 12.2514 k = 0.3077-0.1776 0.2512 ( 6931 PWs) bands (ev): -39.3933 -39.3933 -39.3820 -39.3820 -2.5256 -2.5256 -0.9519 -0.9519 -0.9095 -0.9095 -0.6108 -0.6108 -0.5730 -0.5730 -0.5505 -0.5505 3.3572 3.3572 4.5662 4.5662 4.6635 4.6635 5.4284 5.4284 10.1301 10.1301 12.2244 12.2244 12.3514 12.3514 k = 0.3173-0.1832 0.2591 ( 6931 PWs) bands (ev): -39.3931 -39.3931 -39.3821 -39.3821 -2.4885 -2.4885 -0.9511 -0.9511 -0.9016 -0.9016 -0.6095 -0.6095 -0.5713 -0.5713 -0.5377 -0.5377 3.3071 3.3071 4.5090 4.5090 4.6057 4.6057 5.2664 5.2664 10.1409 10.1409 12.3241 12.3241 12.4530 12.4530 k = 0.3269-0.1887 0.2669 ( 6927 PWs) bands (ev): -39.3929 -39.3929 -39.3823 -39.3823 -2.4528 -2.4528 -0.9504 -0.9504 -0.8934 -0.8934 -0.6083 -0.6083 -0.5696 -0.5696 -0.5231 -0.5231 3.2592 3.2592 4.4545 4.4545 4.5506 4.5506 5.1090 5.1090 10.1514 10.1514 12.4251 12.4251 12.5562 12.5562 k = 0.3365-0.1943 0.2748 ( 6931 PWs) bands (ev): -39.3927 -39.3927 -39.3825 -39.3825 -2.4186 -2.4186 -0.9497 -0.9497 -0.8850 -0.8850 -0.6071 -0.6071 -0.5679 -0.5679 -0.5066 -0.5066 3.2135 3.2135 4.4025 4.4025 4.4982 4.4982 4.9565 4.9565 10.1615 10.1615 12.5276 12.5276 12.6609 12.6609 k = 0.3462-0.1999 0.2826 ( 6923 PWs) bands (ev): -39.3925 -39.3925 -39.3827 -39.3827 -2.3860 -2.3860 -0.9490 -0.9490 -0.8765 -0.8765 -0.6060 -0.6060 -0.5662 -0.5662 -0.4882 -0.4882 3.1698 3.1698 4.3532 4.3532 4.4484 4.4484 4.8095 4.8095 10.1713 10.1713 12.6313 12.6313 12.7670 12.7670 k = 0.3558-0.2054 0.2905 ( 6931 PWs) bands (ev): -39.3924 -39.3924 -39.3828 -39.3828 -2.3553 -2.3553 -0.9483 -0.9483 -0.8681 -0.8681 -0.6050 -0.6050 -0.5645 -0.5645 -0.4677 -0.4677 3.1280 3.1280 4.3066 4.3066 4.4015 4.4015 4.6682 4.6682 10.1806 10.1806 12.7360 12.7360 12.8743 12.8743 k = 0.3654-0.2110 0.2983 ( 6927 PWs) bands (ev): -39.3922 -39.3922 -39.3830 -39.3830 -2.3265 -2.3265 -0.9477 -0.9477 -0.8599 -0.8599 -0.6040 -0.6040 -0.5629 -0.5629 -0.4453 -0.4453 3.0880 3.0880 4.2628 4.2628 4.3573 4.3573 4.5332 4.5332 10.1895 10.1895 12.8415 12.8415 12.9826 12.9826 k = 0.3750-0.2165 0.3062 ( 6930 PWs) bands (ev): -39.3920 -39.3920 -39.3831 -39.3831 -2.2997 -2.2997 -0.9471 -0.9471 -0.8520 -0.8520 -0.6031 -0.6031 -0.5613 -0.5613 -0.4210 -0.4210 3.0497 3.0497 4.2217 4.2217 4.3160 4.3160 4.4051 4.4051 10.1980 10.1980 12.9476 12.9476 13.0916 13.0916 k = 0.3846-0.2221 0.3140 ( 6930 PWs) bands (ev): -39.3919 -39.3919 -39.3832 -39.3832 -2.2751 -2.2751 -0.9465 -0.9465 -0.8445 -0.8445 -0.6022 -0.6022 -0.5597 -0.5597 -0.3951 -0.3951 3.0129 3.0129 4.1830 4.1830 4.2777 4.2777 4.2846 4.2846 10.2059 10.2059 13.0538 13.0538 13.2011 13.2011 k = 0.3942-0.2276 0.3219 ( 6938 PWs) bands (ev): -39.3917 -39.3917 -39.3834 -39.3834 -2.2526 -2.2526 -0.9460 -0.9460 -0.8376 -0.8376 -0.6015 -0.6015 -0.5582 -0.5582 -0.3680 -0.3680 2.9776 2.9776 4.1441 4.1441 4.1752 4.1752 4.2422 4.2422 10.2133 10.2133 13.1596 13.1596 13.3105 13.3105 k = 0.4038-0.2332 0.3297 ( 6938 PWs) bands (ev): -39.3916 -39.3916 -39.3835 -39.3835 -2.2323 -2.2323 -0.9455 -0.9455 -0.8312 -0.8312 -0.6007 -0.6007 -0.5568 -0.5568 -0.3400 -0.3400 2.9438 2.9438 4.0626 4.0626 4.1195 4.1195 4.2097 4.2097 10.2201 10.2201 13.2644 13.2644 13.4192 13.4192 k = 0.4135-0.2387 0.3376 ( 6930 PWs) bands (ev): -39.3915 -39.3915 -39.3836 -39.3836 -2.2141 -2.2141 -0.9450 -0.9450 -0.8254 -0.8254 -0.6001 -0.6001 -0.5554 -0.5554 -0.3116 -0.3116 2.9115 2.9115 3.9679 3.9679 4.0890 4.0890 4.1802 4.1802 10.2264 10.2264 13.3676 13.3676 13.5267 13.5267 k = 0.4231-0.2443 0.3454 ( 6906 PWs) bands (ev): -39.3913 -39.3913 -39.3837 -39.3837 -2.1980 -2.1980 -0.9446 -0.9446 -0.8202 -0.8202 -0.5995 -0.5995 -0.5542 -0.5542 -0.2835 -0.2835 2.8808 2.8808 3.8816 3.8816 4.0624 4.0624 4.1537 4.1537 10.2320 10.2320 13.4680 13.4680 13.6319 13.6319 k = 0.4327-0.2498 0.3533 ( 6906 PWs) bands (ev): -39.3912 -39.3912 -39.3838 -39.3838 -2.1840 -2.1840 -0.9443 -0.9443 -0.8157 -0.8157 -0.5990 -0.5990 -0.5531 -0.5531 -0.2563 -0.2563 2.8518 2.8518 3.8049 3.8049 4.0390 4.0390 4.1303 4.1303 10.2371 10.2371 13.5645 13.5645 13.7335 13.7335 k = 0.4423-0.2554 0.3611 ( 6914 PWs) bands (ev): -39.3912 -39.3912 -39.3838 -39.3838 -2.1720 -2.1720 -0.9439 -0.9439 -0.8118 -0.8118 -0.5986 -0.5986 -0.5521 -0.5521 -0.2307 -0.2307 2.8250 2.8250 3.7382 3.7382 4.0187 4.0187 4.1100 4.1100 10.2415 10.2415 13.6555 13.6555 13.8300 13.8300 k = 0.4519-0.2609 0.3690 ( 6914 PWs) bands (ev): -39.3911 -39.3911 -39.3839 -39.3839 -2.1620 -2.1620 -0.9437 -0.9437 -0.8085 -0.8085 -0.5982 -0.5982 -0.5513 -0.5513 -0.2074 -0.2074 2.8009 2.8009 3.6818 3.6818 4.0016 4.0016 4.0927 4.0927 10.2452 10.2452 13.7391 13.7391 13.9195 13.9195 k = 0.4615-0.2665 0.3768 ( 6910 PWs) bands (ev): -39.3910 -39.3910 -39.3839 -39.3839 -2.1539 -2.1539 -0.9434 -0.9434 -0.8059 -0.8059 -0.5979 -0.5979 -0.5505 -0.5505 -0.1872 -0.1872 2.7799 2.7799 3.6358 3.6358 3.9875 3.9875 4.0786 4.0786 10.2483 10.2483 13.8130 13.8130 13.9993 13.9993 k = 0.4712-0.2720 0.3847 ( 6918 PWs) bands (ev): -39.3910 -39.3910 -39.3840 -39.3840 -2.1477 -2.1477 -0.9433 -0.9433 -0.8038 -0.8038 -0.5977 -0.5977 -0.5500 -0.5500 -0.1707 -0.1707 2.7627 2.7627 3.6002 3.6002 3.9766 3.9766 4.0676 4.0676 10.2507 10.2507 13.8746 13.8746 14.0665 14.0665 k = 0.4808-0.2776 0.3925 ( 6918 PWs) bands (ev): -39.3909 -39.3909 -39.3840 -39.3840 -2.1433 -2.1433 -0.9431 -0.9431 -0.8023 -0.8023 -0.5975 -0.5975 -0.5496 -0.5496 -0.1584 -0.1584 2.7498 2.7498 3.5748 3.5748 3.9688 3.9688 4.0597 4.0597 10.2524 10.2524 13.9213 13.9213 14.1178 14.1178 k = 0.4904-0.2831 0.4004 ( 6918 PWs) bands (ev): -39.3909 -39.3909 -39.3841 -39.3841 -2.1406 -2.1406 -0.9431 -0.9431 -0.8015 -0.8015 -0.5974 -0.5974 -0.5493 -0.5493 -0.1509 -0.1509 2.7419 2.7419 3.5597 3.5597 3.9641 3.9641 4.0550 4.0550 10.2535 10.2535 13.9505 13.9505 14.1501 14.1501 k = 0.5000-0.2887 0.4082 ( 6918 PWs) bands (ev): -39.3909 -39.3909 -39.3841 -39.3841 -2.1397 -2.1397 -0.9430 -0.9430 -0.8012 -0.8012 -0.5974 -0.5974 -0.5492 -0.5492 -0.1484 -0.1484 2.7393 2.7393 3.5546 3.5546 3.9625 3.9625 4.0534 4.0534 10.2538 10.2538 13.9605 13.9605 14.1612 14.1612 k = 0.5000-0.2887 0.4082 ( 6918 PWs) bands (ev): -39.3909 -39.3909 -39.3841 -39.3841 -2.1397 -2.1397 -0.9430 -0.9430 -0.8012 -0.8012 -0.5974 -0.5974 -0.5492 -0.5492 -0.1484 -0.1484 2.7393 2.7393 3.5546 3.5546 3.9625 3.9625 4.0534 4.0534 10.2538 10.2538 13.9605 13.9605 14.1612 14.1612 k = 0.5000-0.2776 0.4161 ( 6918 PWs) bands (ev): -39.3909 -39.3909 -39.3841 -39.3841 -2.1391 -2.1391 -0.9431 -0.9431 -0.8012 -0.8012 -0.5974 -0.5974 -0.5493 -0.5493 -0.1485 -0.1485 2.7402 2.7402 3.5160 3.5160 3.9796 3.9796 4.0775 4.0775 10.2573 10.2573 13.9485 13.9485 14.1500 14.1500 k = 0.5000-0.2665 0.4240 ( 6918 PWs) bands (ev): -39.3909 -39.3909 -39.3841 -39.3841 -2.1373 -2.1373 -0.9431 -0.9431 -0.8014 -0.8014 -0.5975 -0.5975 -0.5496 -0.5496 -0.1487 -0.1487 2.7430 2.7430 3.4269 3.4269 3.9918 3.9918 4.1621 4.1621 10.2678 10.2678 13.9046 13.9046 14.1265 14.1265 k = 0.5000-0.2554 0.4318 ( 6914 PWs) bands (ev): -39.3909 -39.3909 -39.3841 -39.3841 -2.1342 -2.1342 -0.9432 -0.9432 -0.8016 -0.8016 -0.5977 -0.5977 -0.5501 -0.5501 -0.1492 -0.1492 2.7477 2.7477 3.3189 3.3189 3.9897 3.9897 4.2848 4.2848 10.2853 10.2853 13.8157 13.8157 14.1097 14.1097 k = 0.5000-0.2443 0.4397 ( 6912 PWs) bands (ev): -39.3908 -39.3908 -39.3842 -39.3842 -2.1300 -2.1300 -0.9433 -0.9433 -0.8019 -0.8019 -0.5979 -0.5979 -0.5507 -0.5507 -0.1498 -0.1498 2.7543 2.7543 3.2055 3.2055 3.9814 3.9814 4.4245 4.4245 10.3097 10.3097 13.6832 13.6832 14.1055 14.1055 k = 0.5000-0.2332 0.4475 ( 6910 PWs) bands (ev): -39.3908 -39.3908 -39.3842 -39.3842 -2.1246 -2.1246 -0.9435 -0.9435 -0.8024 -0.8024 -0.5982 -0.5982 -0.5515 -0.5515 -0.1506 -0.1506 2.7627 2.7627 3.0919 3.0919 3.9692 3.9692 4.5736 4.5736 10.3409 10.3409 13.5179 13.5179 14.1104 14.1104 k = 0.5000-0.2221 0.4554 ( 6914 PWs) bands (ev): -39.3907 -39.3907 -39.3843 -39.3843 -2.1182 -2.1182 -0.9437 -0.9437 -0.8029 -0.8029 -0.5985 -0.5985 -0.5525 -0.5525 -0.1516 -0.1516 2.7727 2.7727 2.9804 2.9804 3.9539 3.9539 4.7294 4.7294 10.3788 10.3788 13.3294 13.3294 14.1214 14.1214 k = 0.5000-0.2110 0.4632 ( 6918 PWs) bands (ev): -39.3906 -39.3906 -39.3844 -39.3844 -2.1107 -2.1107 -0.9440 -0.9440 -0.8035 -0.8035 -0.5988 -0.5988 -0.5536 -0.5536 -0.1528 -0.1528 2.7837 2.7837 2.8728 2.8728 3.9357 3.9357 4.8905 4.8905 10.4234 10.4234 13.1244 13.1244 14.1369 14.1369 k = 0.5000-0.1999 0.4711 ( 6906 PWs) bands (ev): -39.3905 -39.3905 -39.3844 -39.3844 -2.1023 -2.1023 -0.9443 -0.9443 -0.8042 -0.8042 -0.5992 -0.5992 -0.5550 -0.5550 -0.1541 -0.1541 2.7611 2.7611 2.8044 2.8044 3.9150 3.9150 5.0561 5.0561 10.4744 10.4744 12.9075 12.9075 14.1560 14.1560 k = 0.5000-0.1887 0.4789 ( 6906 PWs) bands (ev): -39.3904 -39.3904 -39.3845 -39.3845 -2.0930 -2.0930 -0.9447 -0.9447 -0.8049 -0.8049 -0.5997 -0.5997 -0.5564 -0.5564 -0.1555 -0.1555 2.6637 2.6637 2.8167 2.8167 3.8919 3.8919 5.2260 5.2260 10.5318 10.5318 12.6820 12.6820 14.1784 14.1784 k = 0.5000-0.1776 0.4868 ( 6916 PWs) bands (ev): -39.3903 -39.3903 -39.3847 -39.3847 -2.0830 -2.0830 -0.9451 -0.9451 -0.8057 -0.8057 -0.6001 -0.6001 -0.5581 -0.5581 -0.1571 -0.1571 2.5679 2.5679 2.8337 2.8337 3.8666 3.8666 5.3997 5.3997 10.5953 10.5953 12.4506 12.4506 14.2039 14.2039 k = 0.5000-0.1665 0.4946 ( 6912 PWs) bands (ev): -39.3902 -39.3902 -39.3848 -39.3848 -2.0724 -2.0724 -0.9455 -0.9455 -0.8066 -0.8066 -0.6006 -0.6006 -0.5598 -0.5598 -0.1587 -0.1587 2.4765 2.4765 2.8527 2.8527 3.8393 3.8393 5.5771 5.5771 10.6649 10.6649 12.2149 12.2149 14.2321 14.2321 k = 0.5000-0.1554 0.5025 ( 6908 PWs) bands (ev): -39.3900 -39.3900 -39.3849 -39.3849 -2.0612 -2.0612 -0.9460 -0.9460 -0.8076 -0.8076 -0.6011 -0.6011 -0.5617 -0.5617 -0.1605 -0.1605 2.3901 2.3901 2.8734 2.8734 3.8101 3.8101 5.7580 5.7580 10.7403 10.7403 11.9765 11.9765 14.2629 14.2629 k = 0.5000-0.1443 0.5103 ( 6902 PWs) bands (ev): -39.3899 -39.3899 -39.3851 -39.3851 -2.0497 -2.0497 -0.9466 -0.9466 -0.8086 -0.8086 -0.6016 -0.6016 -0.5637 -0.5637 -0.1623 -0.1623 2.3087 2.3087 2.8957 2.8957 3.7793 3.7793 5.9422 5.9422 10.8215 10.8215 11.7365 11.7365 14.2947 14.2947 k = 0.5000-0.1332 0.5182 ( 6906 PWs) bands (ev): -39.3898 -39.3898 -39.3852 -39.3852 -2.0380 -2.0380 -0.9472 -0.9472 -0.8096 -0.8096 -0.6021 -0.6021 -0.5657 -0.5657 -0.1642 -0.1642 2.2327 2.2327 2.9196 2.9196 3.7469 3.7469 6.1297 6.1297 10.9081 10.9081 11.4956 11.4956 14.2251 14.2251 k = 0.5000-0.1221 0.5260 ( 6908 PWs) bands (ev): -39.3896 -39.3896 -39.3854 -39.3854 -2.0263 -2.0263 -0.9478 -0.9478 -0.8107 -0.8107 -0.6025 -0.6025 -0.5679 -0.5679 -0.1661 -0.1661 2.1621 2.1621 2.9450 2.9450 3.7133 3.7133 6.3202 6.3202 10.9998 10.9998 11.2548 11.2548 14.0567 14.0567 k = 0.5000-0.1110 0.5339 ( 6892 PWs) bands (ev): -39.3894 -39.3894 -39.3855 -39.3855 -2.0147 -2.0147 -0.9485 -0.9485 -0.8117 -0.8117 -0.6030 -0.6030 -0.5700 -0.5700 -0.1680 -0.1680 2.0972 2.0972 2.9719 2.9719 3.6786 3.6786 6.5136 6.5136 11.0118 11.0118 11.0993 11.0993 13.8878 13.8878 k = 0.5000-0.0999 0.5417 ( 6880 PWs) bands (ev): -39.3892 -39.3892 -39.3857 -39.3857 -2.0034 -2.0034 -0.9491 -0.9491 -0.8128 -0.8128 -0.6034 -0.6034 -0.5721 -0.5721 -0.1698 -0.1698 2.0380 2.0380 3.0001 3.0001 3.6429 3.6429 6.7098 6.7098 10.7735 10.7735 11.2001 11.2001 13.7202 13.7202 k = 0.5000-0.0888 0.5496 ( 6880 PWs) bands (ev): -39.3891 -39.3891 -39.3859 -39.3859 -1.9927 -1.9927 -0.9498 -0.9498 -0.8138 -0.8138 -0.6038 -0.6038 -0.5742 -0.5742 -0.1716 -0.1716 1.9848 1.9848 3.0295 3.0295 3.6065 3.6065 6.9086 6.9086 10.5354 10.5354 11.3070 11.3070 13.5543 13.5543 k = 0.5000-0.0777 0.5574 ( 6884 PWs) bands (ev): -39.3889 -39.3889 -39.3861 -39.3861 -1.9826 -1.9826 -0.9505 -0.9505 -0.8148 -0.8148 -0.6041 -0.6041 -0.5761 -0.5761 -0.1733 -0.1733 1.9375 1.9375 3.0602 3.0602 3.5694 3.5694 7.1097 7.1097 10.2991 10.2991 11.4187 11.4187 13.3905 13.3905 k = 0.5000-0.0666 0.5653 ( 6884 PWs) bands (ev): -39.3887 -39.3887 -39.3863 -39.3863 -1.9734 -1.9734 -0.9512 -0.9512 -0.8157 -0.8157 -0.6044 -0.6044 -0.5780 -0.5780 -0.1748 -0.1748 1.8963 1.8963 3.0920 3.0920 3.5319 3.5319 7.3127 7.3127 10.0653 10.0653 11.5350 11.5350 13.2291 13.2291 k = 0.5000-0.0555 0.5731 ( 6878 PWs) bands (ev): -39.3885 -39.3885 -39.3865 -39.3865 -1.9653 -1.9653 -0.9518 -0.9518 -0.8165 -0.8165 -0.6046 -0.6046 -0.5796 -0.5796 -0.1761 -0.1761 1.8614 1.8614 3.1249 3.1249 3.4942 3.4942 7.5169 7.5169 9.8348 9.8348 11.6556 11.6556 13.0701 13.0701 k = 0.5000-0.0444 0.5810 ( 6874 PWs) bands (ev): -39.3883 -39.3883 -39.3867 -39.3867 -1.9584 -1.9584 -0.9523 -0.9523 -0.8171 -0.8171 -0.6048 -0.6048 -0.5810 -0.5810 -0.1773 -0.1773 1.8327 1.8327 3.1586 3.1586 3.4563 3.4563 7.7211 7.7211 9.6089 9.6089 11.7804 11.7804 12.9139 12.9139 k = 0.5000-0.0333 0.5888 ( 6878 PWs) bands (ev): -39.3881 -39.3881 -39.3869 -39.3869 -1.9529 -1.9529 -0.9528 -0.9528 -0.8177 -0.8177 -0.6050 -0.6050 -0.5822 -0.5822 -0.1782 -0.1782 1.8103 1.8103 3.1930 3.1930 3.4187 3.4187 7.9227 7.9227 9.3904 9.3904 11.9094 11.9094 12.7605 12.7605 k = 0.5000-0.0222 0.5967 ( 6872 PWs) bands (ev): -39.3879 -39.3879 -39.3871 -39.3871 -1.9488 -1.9488 -0.9531 -0.9531 -0.8181 -0.8181 -0.6051 -0.6051 -0.5830 -0.5830 -0.1789 -0.1789 1.7942 1.7942 3.2278 3.2278 3.3815 3.3815 8.1154 8.1154 9.1856 9.1856 12.0422 12.0422 12.6102 12.6102 k = 0.5000-0.0111 0.6045 ( 6872 PWs) bands (ev): -39.3877 -39.3877 -39.3873 -39.3873 -1.9464 -1.9464 -0.9533 -0.9533 -0.8184 -0.8184 -0.6051 -0.6051 -0.5836 -0.5836 -0.1793 -0.1793 1.7846 1.7846 3.2618 3.2618 3.3461 3.3461 8.2797 8.2797 9.0140 9.0140 12.1787 12.1787 12.4632 12.4632 k = 0.5000 0.0000 0.6124 ( 6892 PWs) bands (ev): -39.3875 -39.3875 -39.3875 -39.3875 -1.9455 -1.9455 -0.9534 -0.9534 -0.8184 -0.8184 -0.6052 -0.6052 -0.5837 -0.5837 -0.1794 -0.1794 1.7814 1.7814 3.2839 3.2839 3.3235 3.3235 8.3553 8.3553 8.9360 8.9360 12.3111 12.3111 12.3273 12.3273 k = 0.5000 0.0000 0.6124 ( 6892 PWs) bands (ev): -39.3875 -39.3875 -39.3875 -39.3875 -1.9455 -1.9455 -0.9534 -0.9534 -0.8184 -0.8184 -0.6052 -0.6052 -0.5837 -0.5837 -0.1794 -0.1794 1.7814 1.7814 3.2839 3.2839 3.3235 3.3235 8.3553 8.3553 8.9360 8.9360 12.3111 12.3111 12.3273 12.3273 k = 0.4934 0.0114 0.6124 ( 6876 PWs) bands (ev): -39.3876 -39.3876 -39.3873 -39.3873 -1.9459 -1.9459 -0.9534 -0.9534 -0.8185 -0.8185 -0.6052 -0.6052 -0.5837 -0.5837 -0.1799 -0.1799 1.7807 1.7807 3.2725 3.2725 3.3402 3.3402 8.3169 8.3169 8.9747 8.9747 12.2252 12.2252 12.4173 12.4173 k = 0.4868 0.0228 0.6124 ( 6874 PWs) bands (ev): -39.3877 -39.3877 -39.3872 -39.3872 -1.9470 -1.9470 -0.9533 -0.9533 -0.8186 -0.8186 -0.6052 -0.6052 -0.5835 -0.5835 -0.1813 -0.1813 1.7787 1.7787 3.2522 3.2522 3.3763 3.3763 8.2208 8.2208 9.0719 9.0719 12.1385 12.1385 12.5158 12.5158 k = 0.4803 0.0342 0.6124 ( 6874 PWs) bands (ev): -39.3879 -39.3879 -39.3871 -39.3871 -1.9488 -1.9488 -0.9532 -0.9532 -0.8187 -0.8187 -0.6053 -0.6053 -0.5832 -0.5832 -0.1835 -0.1835 1.7752 1.7752 3.2313 3.2313 3.4231 3.4231 8.0956 8.0956 9.1997 9.1997 12.0583 12.0583 12.6151 12.6151 k = 0.4737 0.0456 0.6124 ( 6878 PWs) bands (ev): -39.3880 -39.3880 -39.3870 -39.3870 -1.9510 -1.9510 -0.9531 -0.9531 -0.8189 -0.8189 -0.6054 -0.6054 -0.5827 -0.5827 -0.1862 -0.1862 1.7702 1.7702 3.2112 3.2112 3.4789 3.4789 7.9568 7.9568 9.3428 9.3428 11.9845 11.9845 12.7152 12.7152 k = 0.4671 0.0570 0.6124 ( 6876 PWs) bands (ev): -39.3881 -39.3881 -39.3868 -39.3868 -1.9536 -1.9536 -0.9530 -0.9530 -0.8191 -0.8191 -0.6055 -0.6055 -0.5822 -0.5822 -0.1894 -0.1894 1.7639 1.7639 3.1921 3.1921 3.5426 3.5426 7.8111 7.8111 9.4950 9.4950 11.9167 11.9167 12.8157 12.8157 k = 0.4605 0.0684 0.6124 ( 6881 PWs) bands (ev): -39.3882 -39.3882 -39.3867 -39.3867 -1.9565 -1.9565 -0.9528 -0.9528 -0.8193 -0.8193 -0.6057 -0.6057 -0.5815 -0.5815 -0.1930 -0.1930 1.7565 1.7565 3.1743 3.1743 3.6134 3.6134 7.6623 7.6623 9.6531 9.6531 11.8549 11.8549 12.9163 12.9163 k = 0.4539 0.0798 0.6124 ( 6879 PWs) bands (ev): -39.3883 -39.3883 -39.3866 -39.3866 -1.9597 -1.9597 -0.9526 -0.9526 -0.8195 -0.8195 -0.6059 -0.6059 -0.5807 -0.5807 -0.1967 -0.1967 1.7483 1.7483 3.1577 3.1577 3.6905 3.6905 7.5123 7.5123 9.8156 9.8156 11.7988 11.7988 13.0169 13.0169 k = 0.4474 0.0912 0.6124 ( 6889 PWs) bands (ev): -39.3884 -39.3884 -39.3866 -39.3866 -1.9629 -1.9629 -0.9524 -0.9524 -0.8197 -0.8197 -0.6061 -0.6061 -0.5799 -0.5799 -0.2005 -0.2005 1.7397 1.7397 3.1424 3.1424 3.7729 3.7729 7.3627 7.3627 9.9815 9.9815 11.7482 11.7482 13.1171 13.1171 k = 0.4408 0.1026 0.6124 ( 6888 PWs) bands (ev): -39.3885 -39.3885 -39.3865 -39.3865 -1.9662 -1.9662 -0.9522 -0.9522 -0.8199 -0.8199 -0.6064 -0.6064 -0.5790 -0.5790 -0.2042 -0.2042 1.7308 1.7308 3.1285 3.1285 3.8595 3.8595 7.2147 7.2147 10.1504 10.1504 11.7030 11.7030 13.2164 13.2164 k = 0.4342 0.1140 0.6124 ( 6890 PWs) bands (ev): -39.3886 -39.3886 -39.3864 -39.3864 -1.9695 -1.9695 -0.9520 -0.9520 -0.8201 -0.8201 -0.6066 -0.6066 -0.5781 -0.5781 -0.2079 -0.2079 1.7219 1.7219 3.1158 3.1158 3.9493 3.9493 7.0696 7.0696 10.3215 10.3215 11.6631 11.6631 13.3143 13.3143 k = 0.4276 0.1253 0.6124 ( 6892 PWs) bands (ev): -39.3886 -39.3886 -39.3863 -39.3863 -1.9726 -1.9726 -0.9517 -0.9517 -0.8202 -0.8202 -0.6068 -0.6068 -0.5772 -0.5772 -0.2114 -0.2114 1.7133 1.7133 3.1045 3.1045 4.0410 4.0410 6.9286 6.9286 10.4946 10.4946 11.6285 11.6285 13.4094 13.4094 k = 0.4211 0.1367 0.6124 ( 6894 PWs) bands (ev): -39.3887 -39.3887 -39.3863 -39.3863 -1.9755 -1.9755 -0.9515 -0.9515 -0.8203 -0.8203 -0.6071 -0.6071 -0.5764 -0.5764 -0.2147 -0.2147 1.7053 1.7053 3.0945 3.0945 4.1329 4.1329 6.7932 6.7932 10.6688 10.6688 11.5996 11.5996 13.3235 13.3235 k = 0.4145 0.1481 0.6124 ( 6894 PWs) bands (ev): -39.3888 -39.3888 -39.3862 -39.3862 -1.9781 -1.9781 -0.9513 -0.9513 -0.8204 -0.8204 -0.6073 -0.6073 -0.5756 -0.5756 -0.2176 -0.2176 1.6980 1.6980 3.0859 3.0859 4.2233 4.2233 6.6654 6.6654 10.8431 10.8431 11.5769 11.5769 13.1384 13.1384 k = 0.4079 0.1595 0.6124 ( 6895 PWs) bands (ev): -39.3888 -39.3888 -39.3862 -39.3862 -1.9805 -1.9805 -0.9512 -0.9512 -0.8205 -0.8205 -0.6075 -0.6075 -0.5748 -0.5748 -0.2202 -0.2202 1.6915 1.6915 3.0786 3.0786 4.3097 4.3097 6.5474 6.5474 11.0152 11.0152 11.5624 11.5624 12.9514 12.9514 k = 0.4013 0.1709 0.6124 ( 6890 PWs) bands (ev): -39.3888 -39.3888 -39.3861 -39.3861 -1.9824 -1.9824 -0.9510 -0.9510 -0.8206 -0.8206 -0.6076 -0.6076 -0.5742 -0.5742 -0.2224 -0.2224 1.6860 1.6860 3.0726 3.0726 4.3891 4.3891 6.4422 6.4422 11.1791 11.1791 11.5618 11.5618 12.7637 12.7637 k = 0.3947 0.1823 0.6124 ( 6889 PWs) bands (ev): -39.3889 -39.3889 -39.3861 -39.3861 -1.9840 -1.9840 -0.9509 -0.9509 -0.8206 -0.8206 -0.6077 -0.6077 -0.5737 -0.5737 -0.2241 -0.2241 1.6817 1.6817 3.0679 3.0679 4.4579 4.4579 6.3534 6.3534 11.3158 11.3158 11.5933 11.5933 12.5761 12.5761 k = 0.3882 0.1937 0.6124 ( 6885 PWs) bands (ev): -39.3889 -39.3889 -39.3861 -39.3861 -1.9852 -1.9852 -0.9508 -0.9508 -0.8207 -0.8207 -0.6078 -0.6078 -0.5733 -0.5733 -0.2254 -0.2254 1.6785 1.6785 3.0646 3.0646 4.5117 4.5117 6.2853 6.2853 11.3923 11.3923 11.6892 11.6892 12.3899 12.3899 k = 0.3816 0.2051 0.6124 ( 6878 PWs) bands (ev): -39.3889 -39.3889 -39.3861 -39.3861 -1.9859 -1.9859 -0.9508 -0.9508 -0.8207 -0.8207 -0.6079 -0.6079 -0.5731 -0.5731 -0.2262 -0.2262 1.6766 1.6766 3.0626 3.0626 4.5463 4.5463 6.2421 6.2421 11.4177 11.4177 11.8373 11.8373 12.2079 12.2079 k = 0.3750 0.2165 0.6124 ( 6876 PWs) bands (ev): -39.3889 -39.3889 -39.3861 -39.3861 -1.9861 -1.9861 -0.9507 -0.9507 -0.8207 -0.8207 -0.6079 -0.6079 -0.5730 -0.5730 -0.2264 -0.2264 1.6759 1.6759 3.0619 3.0619 4.5583 4.5583 6.2273 6.2273 11.4231 11.4231 11.9661 11.9661 12.0709 12.0709 k = 0.3750 0.2165 0.6124 ( 6876 PWs) bands (ev): -39.3889 -39.3889 -39.3861 -39.3861 -1.9861 -1.9861 -0.9507 -0.9507 -0.8207 -0.8207 -0.6079 -0.6079 -0.5730 -0.5730 -0.2264 -0.2264 1.6759 1.6759 3.0619 3.0619 4.5583 4.5583 6.2273 6.2273 11.4231 11.4231 11.9661 11.9661 12.0709 12.0709 k = 0.3682 0.2126 0.6012 ( 6883 PWs) bands (ev): -39.3887 -39.3887 -39.3863 -39.3863 -1.9763 -1.9763 -0.9517 -0.9517 -0.8235 -0.8235 -0.6091 -0.6091 -0.5750 -0.5750 -0.2411 -0.2411 1.6114 1.6114 3.0980 3.0980 4.6182 4.6182 6.3412 6.3412 11.4944 11.4944 11.8523 11.8523 11.9686 11.9686 k = 0.3614 0.2086 0.5901 ( 6893 PWs) bands (ev): -39.3885 -39.3885 -39.3865 -39.3865 -1.9677 -1.9677 -0.9527 -0.9527 -0.8266 -0.8266 -0.6105 -0.6105 -0.5770 -0.5770 -0.2576 -0.2576 1.5547 1.5547 3.1360 3.1360 4.6809 4.6809 6.4527 6.4527 11.4880 11.4880 11.7293 11.7293 11.9635 11.9635 k = 0.3545 0.2047 0.5790 ( 6887 PWs) bands (ev): -39.3882 -39.3882 -39.3867 -39.3867 -1.9606 -1.9606 -0.9538 -0.9538 -0.8301 -0.8301 -0.6119 -0.6119 -0.5790 -0.5790 -0.2757 -0.2757 1.5063 1.5063 3.1759 3.1759 4.7463 4.7463 6.5618 6.5618 11.4077 11.4077 11.5946 11.5946 12.0545 12.0545 k = 0.3477 0.2008 0.5678 ( 6887 PWs) bands (ev): -39.3880 -39.3880 -39.3870 -39.3870 -1.9554 -1.9554 -0.9550 -0.9550 -0.8340 -0.8340 -0.6135 -0.6135 -0.5810 -0.5810 -0.2953 -0.2953 1.4664 1.4664 3.2177 3.2177 4.8143 4.8143 6.6687 6.6687 11.2964 11.2964 11.4569 11.4569 12.1901 12.1901 k = 0.3409 0.1968 0.5567 ( 6895 PWs) bands (ev): -39.3878 -39.3878 -39.3872 -39.3872 -1.9523 -1.9523 -0.9562 -0.9562 -0.8384 -0.8384 -0.6151 -0.6151 -0.5830 -0.5830 -0.3162 -0.3162 1.4352 1.4352 3.2614 3.2614 4.8850 4.8850 6.7736 6.7736 11.1748 11.1748 11.3194 11.3194 12.3466 12.3466 k = 0.3341 0.1929 0.5456 ( 6895 PWs) bands (ev): -39.3875 -39.3875 -39.3875 -39.3875 -1.9516 -1.9516 -0.9575 -0.9575 -0.8432 -0.8432 -0.6168 -0.6168 -0.5850 -0.5850 -0.3378 -0.3378 1.4126 1.4126 3.3070 3.3070 4.9582 4.9582 6.8764 6.8764 11.0498 11.0498 11.1832 11.1832 12.5158 12.5158 k = 0.3273 0.1890 0.5344 ( 6895 PWs) bands (ev): -39.3877 -39.3877 -39.3873 -39.3873 -1.9538 -1.9538 -0.9588 -0.9588 -0.8484 -0.8484 -0.6187 -0.6187 -0.5870 -0.5870 -0.3599 -0.3599 1.3986 1.3986 3.3545 3.3545 5.0338 5.0338 6.9774 6.9774 10.9244 10.9244 11.0490 11.0490 12.6943 12.6943 k = 0.3205 0.1850 0.5233 ( 6891 PWs) bands (ev): -39.3880 -39.3880 -39.3870 -39.3870 -1.9590 -1.9590 -0.9601 -0.9601 -0.8542 -0.8542 -0.6207 -0.6207 -0.5889 -0.5889 -0.3820 -0.3820 1.3931 1.3931 3.4040 3.4040 5.1117 5.1117 7.0767 7.0767 10.7996 10.7996 10.9170 10.9170 12.8363 12.8363 k = 0.3136 0.1811 0.5122 ( 6891 PWs) bands (ev): -39.3883 -39.3883 -39.3868 -39.3868 -1.9676 -1.9676 -0.9615 -0.9615 -0.8604 -0.8604 -0.6227 -0.6227 -0.5908 -0.5908 -0.4034 -0.4034 1.3958 1.3958 3.4553 3.4553 5.1920 5.1920 7.1744 7.1744 10.6761 10.6761 10.7875 10.7875 12.7114 12.7114 k = 0.3068 0.1771 0.5010 ( 6887 PWs) bands (ev): -39.3886 -39.3886 -39.3865 -39.3865 -1.9797 -1.9797 -0.9630 -0.9630 -0.8669 -0.8669 -0.6248 -0.6248 -0.5928 -0.5928 -0.4239 -0.4239 1.4065 1.4065 3.5085 3.5085 5.2743 5.2743 7.2709 7.2709 10.5544 10.5544 10.6606 10.6606 12.5889 12.5889 k = 0.3000 0.1732 0.4899 ( 6899 PWs) bands (ev): -39.3889 -39.3889 -39.3862 -39.3862 -1.9956 -1.9956 -0.9644 -0.9644 -0.8737 -0.8737 -0.6270 -0.6270 -0.5947 -0.5947 -0.4430 -0.4430 1.4249 1.4249 3.5636 3.5636 5.3587 5.3587 7.3661 7.3661 10.4348 10.4348 10.5366 10.5366 12.4689 12.4689 k = 0.2932 0.1693 0.4788 ( 6913 PWs) bands (ev): -39.3891 -39.3891 -39.3859 -39.3859 -2.0153 -2.0153 -0.9659 -0.9659 -0.8807 -0.8807 -0.6291 -0.6291 -0.5966 -0.5966 -0.4606 -0.4606 1.4506 1.4506 3.6205 3.6205 5.4450 5.4450 7.4603 7.4603 10.3174 10.3174 10.4155 10.4155 12.3516 12.3516 k = 0.2864 0.1653 0.4676 ( 6909 PWs) bands (ev): -39.3894 -39.3894 -39.3857 -39.3857 -2.0388 -2.0388 -0.9674 -0.9674 -0.8876 -0.8876 -0.6312 -0.6312 -0.5985 -0.5985 -0.4763 -0.4763 1.4834 1.4834 3.6793 3.6793 5.5331 5.5331 7.5537 7.5537 10.2025 10.2025 10.2974 10.2974 12.2369 12.2369 k = 0.2795 0.1614 0.4565 ( 6909 PWs) bands (ev): -39.3897 -39.3897 -39.3854 -39.3854 -2.0660 -2.0660 -0.9688 -0.9688 -0.8944 -0.8944 -0.6332 -0.6332 -0.6003 -0.6003 -0.4903 -0.4903 1.5228 1.5228 3.7400 3.7400 5.6227 5.6227 7.6464 7.6464 10.0904 10.0904 10.1825 10.1825 12.1249 12.1249 k = 0.2727 0.1575 0.4454 ( 6907 PWs) bands (ev): -39.3900 -39.3900 -39.3851 -39.3851 -2.0968 -2.0968 -0.9702 -0.9702 -0.9010 -0.9010 -0.6350 -0.6350 -0.6022 -0.6022 -0.5026 -0.5026 1.5687 1.5687 3.8026 3.8026 5.7138 5.7138 7.7385 7.7385 9.9811 9.9811 10.0708 10.0708 12.0155 12.0155 k = 0.2659 0.1535 0.4342 ( 6903 PWs) bands (ev): -39.3903 -39.3903 -39.3848 -39.3848 -2.1309 -2.1309 -0.9715 -0.9715 -0.9071 -0.9071 -0.6366 -0.6366 -0.6039 -0.6039 -0.5133 -0.5133 1.6208 1.6208 3.8670 3.8670 5.8059 5.8059 7.8302 7.8302 9.8748 9.8748 9.9624 9.9624 11.9088 11.9088 k = 0.2591 0.1496 0.4231 ( 6899 PWs) bands (ev): -39.3906 -39.3906 -39.3845 -39.3845 -2.1681 -2.1681 -0.9728 -0.9728 -0.9129 -0.9129 -0.6380 -0.6380 -0.6057 -0.6057 -0.5226 -0.5226 1.6787 1.6787 3.9332 3.9332 5.8990 5.8990 7.9215 7.9215 9.7719 9.7719 9.8576 9.8576 11.8048 11.8048 k = 0.2523 0.1456 0.4120 ( 6899 PWs) bands (ev): -39.3909 -39.3909 -39.3842 -39.3842 -2.2079 -2.2079 -0.9739 -0.9739 -0.9181 -0.9181 -0.6391 -0.6391 -0.6074 -0.6074 -0.5306 -0.5306 1.7422 1.7422 4.0012 4.0012 5.9926 5.9926 8.0126 8.0126 9.6722 9.6722 9.7566 9.7566 11.7035 11.7035 k = 0.2455 0.1417 0.4008 ( 6895 PWs) bands (ev): -39.3912 -39.3912 -39.3839 -39.3839 -2.2500 -2.2500 -0.9748 -0.9748 -0.9228 -0.9228 -0.6400 -0.6400 -0.6090 -0.6090 -0.5376 -0.5376 1.8111 1.8111 4.0710 4.0710 6.0865 6.0865 8.1035 8.1035 9.5761 9.5761 9.6596 9.6596 11.6050 11.6050 k = 0.2386 0.1378 0.3897 ( 6891 PWs) bands (ev): -39.3915 -39.3915 -39.3837 -39.3837 -2.2941 -2.2941 -0.9756 -0.9756 -0.9270 -0.9270 -0.6405 -0.6405 -0.6105 -0.6105 -0.5437 -0.5437 1.8853 1.8853 4.1426 4.1426 6.1801 6.1801 8.1943 8.1943 9.4833 9.4833 9.5674 9.5674 11.5091 11.5091 k = 0.2318 0.1338 0.3786 ( 6899 PWs) bands (ev): -39.3919 -39.3919 -39.3834 -39.3834 -2.3397 -2.3397 -0.9763 -0.9763 -0.9308 -0.9308 -0.6407 -0.6407 -0.6120 -0.6120 -0.5490 -0.5490 1.9643 1.9643 4.2159 4.2159 6.2731 6.2731 8.2848 8.2848 9.3939 9.3939 9.4805 9.4805 11.4160 11.4160 k = 0.2250 0.1299 0.3674 ( 6899 PWs) bands (ev): -39.3922 -39.3922 -39.3831 -39.3831 -2.3866 -2.3866 -0.9768 -0.9768 -0.9341 -0.9341 -0.6407 -0.6407 -0.6135 -0.6135 -0.5538 -0.5538 2.0482 2.0482 4.2909 4.2909 6.3647 6.3647 8.3750 8.3750 9.3075 9.3075 9.4001 9.4001 11.3256 11.3256 k = 0.2182 0.1260 0.3563 ( 6899 PWs) bands (ev): -39.3925 -39.3925 -39.3828 -39.3828 -2.4343 -2.4343 -0.9771 -0.9771 -0.9371 -0.9371 -0.6404 -0.6404 -0.6148 -0.6148 -0.5581 -0.5581 2.1367 2.1367 4.3676 4.3676 6.4542 6.4542 8.4646 8.4646 9.2242 9.2242 9.3271 9.3271 11.2379 11.2379 k = 0.2114 0.1220 0.3452 ( 6903 PWs) bands (ev): -39.3928 -39.3928 -39.3825 -39.3825 -2.4825 -2.4825 -0.9772 -0.9772 -0.9398 -0.9398 -0.6399 -0.6399 -0.6161 -0.6161 -0.5619 -0.5619 2.2297 2.2297 4.4460 4.4460 6.5410 6.5410 8.5527 8.5527 9.1445 9.1445 9.2628 9.2628 11.1530 11.1530 k = 0.2045 0.1181 0.3340 ( 6903 PWs) bands (ev): -39.3931 -39.3931 -39.3823 -39.3823 -2.5309 -2.5309 -0.9772 -0.9772 -0.9423 -0.9423 -0.6392 -0.6392 -0.6173 -0.6173 -0.5654 -0.5654 2.3270 2.3270 4.5260 4.5260 6.6240 6.6240 8.6372 8.6372 9.0701 9.0701 9.2081 9.2081 11.0707 11.0707 k = 0.1977 0.1142 0.3229 ( 6903 PWs) bands (ev): -39.3934 -39.3934 -39.3820 -39.3820 -2.5793 -2.5793 -0.9772 -0.9772 -0.9445 -0.9445 -0.6383 -0.6383 -0.6185 -0.6185 -0.5686 -0.5686 2.4284 2.4284 4.6075 4.6075 6.7023 6.7023 8.7120 8.7120 9.0075 9.0075 9.1640 9.1640 10.9913 10.9913 k = 0.1909 0.1102 0.3118 ( 6903 PWs) bands (ev): -39.3936 -39.3936 -39.3817 -39.3817 -2.6275 -2.6275 -0.9770 -0.9770 -0.9465 -0.9465 -0.6373 -0.6373 -0.6195 -0.6195 -0.5715 -0.5715 2.5338 2.5338 4.6906 4.6906 6.7747 6.7747 8.7565 8.7565 8.9771 8.9771 9.1315 9.1315 10.9145 10.9145 k = 0.1841 0.1063 0.3006 ( 6903 PWs) bands (ev): -39.3939 -39.3939 -39.3815 -39.3815 -2.6751 -2.6751 -0.9767 -0.9767 -0.9483 -0.9483 -0.6362 -0.6362 -0.6205 -0.6205 -0.5742 -0.5742 2.6430 2.6430 4.7751 4.7751 6.8401 6.8401 8.7426 8.7426 9.0069 9.0069 9.1117 9.1117 10.8405 10.8405 k = 0.1773 0.1023 0.2895 ( 6901 PWs) bands (ev): -39.3942 -39.3942 -39.3812 -39.3812 -2.7221 -2.7221 -0.9764 -0.9764 -0.9500 -0.9500 -0.6351 -0.6351 -0.6213 -0.6213 -0.5767 -0.5767 2.7560 2.7560 4.8610 4.8610 6.8975 6.8975 8.6903 8.6903 9.0753 9.0753 9.1069 9.1069 10.7692 10.7692 k = 0.1705 0.0984 0.2784 ( 6901 PWs) bands (ev): -39.3945 -39.3945 -39.3810 -39.3810 -2.7683 -2.7683 -0.9760 -0.9760 -0.9515 -0.9515 -0.6340 -0.6340 -0.6220 -0.6220 -0.5790 -0.5790 2.8725 2.8725 4.9481 4.9481 6.9462 6.9462 8.6260 8.6260 9.1104 9.1104 9.1634 9.1634 10.7007 10.7007 k = 0.1636 0.0945 0.2672 ( 6909 PWs) bands (ev): -39.3948 -39.3948 -39.3807 -39.3807 -2.8134 -2.8134 -0.9756 -0.9756 -0.9530 -0.9530 -0.6330 -0.6330 -0.6224 -0.6224 -0.5812 -0.5812 2.9925 2.9925 5.0365 5.0365 6.9854 6.9854 8.5585 8.5585 9.1332 9.1332 9.2515 9.2515 10.6348 10.6348 k = 0.1568 0.0905 0.2561 ( 6901 PWs) bands (ev): -39.3950 -39.3950 -39.3805 -39.3805 -2.8574 -2.8574 -0.9751 -0.9751 -0.9543 -0.9543 -0.6323 -0.6323 -0.6225 -0.6225 -0.5832 -0.5832 3.1158 3.1158 5.1260 5.1260 7.0152 7.0152 8.4902 8.4902 9.1700 9.1700 9.3423 9.3423 10.5717 10.5717 k = 0.1500 0.0866 0.2449 ( 6905 PWs) bands (ev): -39.3953 -39.3953 -39.3802 -39.3802 -2.9001 -2.9001 -0.9747 -0.9747 -0.9556 -0.9556 -0.6319 -0.6319 -0.6223 -0.6223 -0.5851 -0.5851 3.2423 3.2423 5.2164 5.2164 7.0357 7.0357 8.4223 8.4223 9.2210 9.2210 9.4339 9.4339 10.5114 10.5114 k = 0.1432 0.0827 0.2338 ( 6891 PWs) bands (ev): -39.3955 -39.3955 -39.3800 -39.3800 -2.9414 -2.9414 -0.9742 -0.9742 -0.9568 -0.9568 -0.6319 -0.6319 -0.6216 -0.6216 -0.5868 -0.5868 3.3718 3.3718 5.3077 5.3077 7.0475 7.0475 8.3549 8.3549 9.2854 9.2854 9.5255 9.5255 10.4537 10.4537 k = 0.1364 0.0787 0.2227 ( 6895 PWs) bands (ev): -39.3958 -39.3958 -39.3798 -39.3798 -2.9813 -2.9813 -0.9737 -0.9737 -0.9579 -0.9579 -0.6322 -0.6322 -0.6205 -0.6205 -0.5883 -0.5883 3.5041 3.5041 5.3997 5.3997 7.0516 7.0516 8.2882 8.2882 9.3622 9.3622 9.6164 9.6164 10.3987 10.3987 k = 0.1295 0.0748 0.2115 ( 6893 PWs) bands (ev): -39.3960 -39.3960 -39.3796 -39.3796 -3.0197 -3.0197 -0.9733 -0.9733 -0.9590 -0.9590 -0.6327 -0.6327 -0.6192 -0.6192 -0.5898 -0.5898 3.6392 3.6392 5.4921 5.4921 7.0492 7.0492 8.2221 8.2221 9.4502 9.4502 9.7060 9.7060 10.3465 10.3465 k = 0.1227 0.0709 0.2004 ( 6903 PWs) bands (ev): -39.3962 -39.3962 -39.3794 -39.3794 -3.0564 -3.0564 -0.9729 -0.9729 -0.9600 -0.9600 -0.6334 -0.6334 -0.6178 -0.6178 -0.5911 -0.5911 3.7769 3.7769 5.5849 5.5849 7.0413 7.0413 8.1563 8.1563 9.5480 9.5480 9.7937 9.7937 10.2969 10.2969 k = 0.1159 0.0669 0.1893 ( 6889 PWs) bands (ev): -39.3964 -39.3964 -39.3792 -39.3792 -3.0914 -3.0914 -0.9725 -0.9725 -0.9610 -0.9610 -0.6341 -0.6341 -0.6163 -0.6163 -0.5923 -0.5923 3.9169 3.9169 5.6777 5.6777 7.0291 7.0291 8.0907 8.0907 9.6540 9.6540 9.8784 9.8784 10.2501 10.2501 k = 0.1091 0.0630 0.1781 ( 6893 PWs) bands (ev): -39.3966 -39.3966 -39.3790 -39.3790 -3.1247 -3.1247 -0.9721 -0.9721 -0.9619 -0.9619 -0.6349 -0.6349 -0.6147 -0.6147 -0.5933 -0.5933 4.0592 4.0592 5.7702 5.7702 7.0136 7.0136 8.0250 8.0250 9.7669 9.7669 9.9594 9.9594 10.2060 10.2060 k = 0.1023 0.0590 0.1670 ( 6893 PWs) bands (ev): -39.3968 -39.3968 -39.3789 -39.3789 -3.1562 -3.1562 -0.9717 -0.9717 -0.9627 -0.9627 -0.6357 -0.6357 -0.6132 -0.6132 -0.5943 -0.5943 4.2034 4.2034 5.8622 5.8622 6.9959 6.9959 7.9588 7.9588 9.8847 9.8847 10.0355 10.0355 10.1646 10.1646 k = 0.0955 0.0551 0.1559 ( 6889 PWs) bands (ev): -39.3970 -39.3970 -39.3787 -39.3787 -3.1858 -3.1858 -0.9714 -0.9714 -0.9635 -0.9635 -0.6365 -0.6365 -0.6117 -0.6117 -0.5951 -0.5951 4.3495 4.3495 5.9532 5.9532 6.9768 6.9768 7.8917 7.8917 10.0039 10.0039 10.1068 10.1068 10.1261 10.1261 k = 0.0886 0.0512 0.1447 ( 6893 PWs) bands (ev): -39.3972 -39.3972 -39.3786 -39.3786 -3.2135 -3.2135 -0.9711 -0.9711 -0.9643 -0.9643 -0.6373 -0.6373 -0.6102 -0.6102 -0.5959 -0.5959 4.4970 4.4970 6.0428 6.0428 6.9569 6.9569 7.8232 7.8232 10.0896 10.0896 10.1108 10.1108 10.1838 10.1838 k = 0.0818 0.0472 0.1336 ( 6897 PWs) bands (ev): -39.3973 -39.3973 -39.3784 -39.3784 -3.2393 -3.2393 -0.9708 -0.9708 -0.9650 -0.9650 -0.6381 -0.6381 -0.6088 -0.6088 -0.5965 -0.5965 4.6458 4.6458 6.1305 6.1305 6.9369 6.9369 7.7529 7.7529 10.0563 10.0563 10.1749 10.1749 10.2908 10.2908 k = 0.0750 0.0433 0.1225 ( 6897 PWs) bands (ev): -39.3975 -39.3975 -39.3783 -39.3783 -3.2632 -3.2632 -0.9705 -0.9705 -0.9657 -0.9657 -0.6389 -0.6389 -0.6074 -0.6074 -0.5971 -0.5971 4.7954 4.7954 6.2156 6.2156 6.9174 6.9174 7.6803 7.6803 10.0256 10.0256 10.2039 10.2039 10.3723 10.3723 k = 0.0682 0.0394 0.1113 ( 6897 PWs) bands (ev): -39.3976 -39.3976 -39.3782 -39.3782 -3.2850 -3.2850 -0.9703 -0.9703 -0.9663 -0.9663 -0.6396 -0.6396 -0.6061 -0.6061 -0.5976 -0.5976 4.9455 4.9455 6.2973 6.2973 6.8989 6.8989 7.6048 7.6048 9.9976 9.9976 10.2072 10.2072 10.3081 10.3081 k = 0.0614 0.0354 0.1002 ( 6889 PWs) bands (ev): -39.3977 -39.3977 -39.3781 -39.3781 -3.3049 -3.3049 -0.9701 -0.9701 -0.9668 -0.9668 -0.6403 -0.6403 -0.6050 -0.6050 -0.5980 -0.5980 5.0957 5.0957 6.3748 6.3748 6.8818 6.8818 7.5261 7.5261 9.9722 9.9722 10.1860 10.1860 10.2446 10.2446 k = 0.0545 0.0315 0.0891 ( 6889 PWs) bands (ev): -39.3978 -39.3978 -39.3780 -39.3780 -3.3227 -3.3227 -0.9699 -0.9699 -0.9673 -0.9673 -0.6409 -0.6409 -0.6039 -0.6039 -0.5984 -0.5984 5.2453 5.2453 6.4470 6.4470 6.8667 6.8667 7.4438 7.4438 9.9495 9.9495 10.1435 10.1435 10.1863 10.1863 k = 0.0477 0.0276 0.0779 ( 6877 PWs) bands (ev): -39.3979 -39.3979 -39.3779 -39.3779 -3.3384 -3.3384 -0.9698 -0.9698 -0.9678 -0.9678 -0.6414 -0.6414 -0.6029 -0.6029 -0.5987 -0.5987 5.3935 5.3935 6.5125 6.5125 6.8541 6.8541 7.3578 7.3578 9.9295 9.9295 10.0905 10.0905 10.1296 10.1296 k = 0.0409 0.0236 0.0668 ( 6877 PWs) bands (ev): -39.3980 -39.3980 -39.3778 -39.3778 -3.3521 -3.3521 -0.9696 -0.9696 -0.9682 -0.9682 -0.6419 -0.6419 -0.6020 -0.6020 -0.5989 -0.5989 5.5396 5.5396 6.5694 6.5694 6.8447 6.8447 7.2686 7.2686 9.9121 9.9121 10.0368 10.0368 10.0723 10.0723 k = 0.0341 0.0197 0.0557 ( 6869 PWs) bands (ev): -39.3981 -39.3981 -39.3777 -39.3777 -3.3637 -3.3637 -0.9695 -0.9695 -0.9685 -0.9685 -0.6424 -0.6424 -0.6013 -0.6013 -0.5991 -0.5991 5.6819 5.6819 6.6155 6.6155 6.8397 6.8397 7.1771 7.1771 9.8973 9.8973 9.9871 9.9871 10.0169 10.0169 k = 0.0273 0.0157 0.0445 ( 6861 PWs) bands (ev): -39.3981 -39.3981 -39.3777 -39.3777 -3.3732 -3.3732 -0.9695 -0.9695 -0.9688 -0.9688 -0.6427 -0.6427 -0.6007 -0.6007 -0.5993 -0.5993 5.8186 5.8186 6.6480 6.6480 6.8398 6.8398 7.0856 7.0856 9.8851 9.8851 9.9438 9.9438 9.9671 9.9671 k = 0.0205 0.0118 0.0334 ( 6861 PWs) bands (ev): -39.3982 -39.3982 -39.3776 -39.3776 -3.3807 -3.3807 -0.9694 -0.9694 -0.9690 -0.9690 -0.6430 -0.6430 -0.6002 -0.6002 -0.5994 -0.5994 5.9459 5.9459 6.6644 6.6644 6.8450 6.8450 6.9989 6.9989 9.8753 9.8753 9.9082 9.9082 9.9261 9.9261 k = 0.0136 0.0079 0.0223 ( 6861 PWs) bands (ev): -39.3982 -39.3982 -39.3776 -39.3776 -3.3859 -3.3859 -0.9693 -0.9693 -0.9692 -0.9692 -0.6432 -0.6432 -0.5999 -0.5999 -0.5995 -0.5995 6.0574 6.0574 6.6636 6.6636 6.8527 6.8527 6.9258 6.9258 9.8677 9.8677 9.8816 9.8816 9.8963 9.8963 k = 0.0068 0.0039 0.0111 ( 6861 PWs) bands (ev): -39.3982 -39.3982 -39.3776 -39.3776 -3.3891 -3.3891 -0.9693 -0.9693 -0.9693 -0.9693 -0.6433 -0.6433 -0.5997 -0.5997 -0.5996 -0.5996 6.1399 6.1399 6.6500 6.6500 6.8594 6.8594 6.8780 6.8780 9.8619 9.8619 9.8649 9.8649 9.8795 9.8795 k = 0.0000 0.0000 0.0000 ( 6855 PWs) bands (ev): -39.3982 -39.3982 -39.3776 -39.3776 -3.3902 -3.3902 -0.9693 -0.9693 -0.9693 -0.9693 -0.6434 -0.6434 -0.5996 -0.5996 -0.5996 -0.5996 6.1719 6.1719 6.6407 6.6407 6.8620 6.8620 6.8620 6.8620 9.8592 9.8592 9.8592 9.8592 9.8747 9.8747 k = 0.0000 0.0000 0.0000 ( 6855 PWs) bands (ev): -39.3982 -39.3982 -39.3776 -39.3776 -3.3902 -3.3902 -0.9693 -0.9693 -0.9693 -0.9693 -0.6434 -0.6434 -0.5996 -0.5996 -0.5996 -0.5996 6.1719 6.1719 6.6407 6.6407 6.8620 6.8620 6.8620 6.8620 9.8592 9.8592 9.8592 9.8592 9.8747 9.8747 k = 0.0111 0.0064 0.0045 ( 6858 PWs) bands (ev): -39.3982 -39.3982 -39.3776 -39.3776 -3.3891 -3.3891 -0.9693 -0.9693 -0.9693 -0.9693 -0.6433 -0.6433 -0.5996 -0.5996 -0.5996 -0.5996 6.1399 6.1399 6.6502 6.6502 6.8607 6.8607 6.8764 6.8764 9.8624 9.8624 9.8644 9.8644 9.8795 9.8795 k = 0.0222 0.0128 0.0091 ( 6861 PWs) bands (ev): -39.3982 -39.3982 -39.3776 -39.3776 -3.3860 -3.3860 -0.9693 -0.9693 -0.9692 -0.9692 -0.6432 -0.6432 -0.5998 -0.5998 -0.5995 -0.5995 6.0567 6.0567 6.6669 6.6669 6.8570 6.8570 6.9190 6.9190 9.8717 9.8717 9.8768 9.8768 9.8970 9.8970 k = 0.0333 0.0192 0.0136 ( 6867 PWs) bands (ev): -39.3982 -39.3982 -39.3776 -39.3776 -3.3807 -3.3807 -0.9694 -0.9694 -0.9690 -0.9690 -0.6430 -0.6430 -0.6002 -0.6002 -0.5995 -0.5995 5.9428 5.9428 6.6770 6.6770 6.8510 6.8510 6.9835 6.9835 9.8870 9.8870 9.8924 9.8924 9.9297 9.9297 k = 0.0444 0.0257 0.0181 ( 6867 PWs) bands (ev): -39.3981 -39.3981 -39.3777 -39.3777 -3.3733 -3.3733 -0.9695 -0.9695 -0.9688 -0.9688 -0.6427 -0.6427 -0.6006 -0.6006 -0.5994 -0.5994 5.8110 5.8110 6.6790 6.6790 6.8427 6.8427 7.0592 7.0592 9.9077 9.9077 9.9119 9.9119 9.9755 9.9755 k = 0.0556 0.0321 0.0227 ( 6867 PWs) bands (ev): -39.3981 -39.3981 -39.3777 -39.3777 -3.3638 -3.3638 -0.9696 -0.9696 -0.9685 -0.9685 -0.6424 -0.6424 -0.6012 -0.6012 -0.5992 -0.5992 5.6679 5.6679 6.6754 6.6754 6.8324 6.8324 7.1379 7.1379 9.9330 9.9330 9.9350 9.9350 10.0318 10.0318 k = 0.0667 0.0385 0.0272 ( 6879 PWs) bands (ev): -39.3980 -39.3980 -39.3778 -39.3778 -3.3523 -3.3523 -0.9697 -0.9697 -0.9681 -0.9681 -0.6420 -0.6420 -0.6019 -0.6019 -0.5991 -0.5991 5.5174 5.5174 6.6679 6.6679 6.8202 6.8202 7.2153 7.2153 9.9608 9.9608 9.9621 9.9621 10.0960 10.0960 k = 0.0778 0.0449 0.0318 ( 6894 PWs) bands (ev): -39.3979 -39.3979 -39.3779 -39.3779 -3.3386 -3.3386 -0.9699 -0.9699 -0.9677 -0.9677 -0.6415 -0.6415 -0.6027 -0.6027 -0.5989 -0.5989 5.3615 5.3615 6.6577 6.6577 6.8063 6.8063 7.2893 7.2893 9.9878 9.9878 9.9932 9.9932 10.1652 10.1652 k = 0.0889 0.0513 0.0363 ( 6891 PWs) bands (ev): -39.3978 -39.3978 -39.3780 -39.3780 -3.3229 -3.3229 -0.9701 -0.9701 -0.9673 -0.9673 -0.6409 -0.6409 -0.6036 -0.6036 -0.5987 -0.5987 5.2019 5.2019 6.6456 6.6456 6.7911 6.7911 7.3590 7.3590 10.0134 10.0134 10.0244 10.0244 10.2361 10.2361 k = 0.1000 0.0577 0.0408 ( 6882 PWs) bands (ev): -39.3977 -39.3977 -39.3780 -39.3780 -3.3051 -3.3051 -0.9703 -0.9703 -0.9668 -0.9668 -0.6403 -0.6403 -0.6046 -0.6046 -0.5984 -0.5984 5.0396 5.0396 6.6320 6.6320 6.7747 6.7747 7.4245 7.4245 10.0346 10.0346 10.0525 10.0525 10.3053 10.3053 k = 0.1111 0.0642 0.0454 ( 6888 PWs) bands (ev): -39.3976 -39.3976 -39.3782 -39.3782 -3.2852 -3.2852 -0.9705 -0.9705 -0.9662 -0.9662 -0.6397 -0.6397 -0.6057 -0.6057 -0.5982 -0.5982 4.8755 4.8755 6.6173 6.6173 6.7574 6.7574 7.4858 7.4858 10.0472 10.0472 10.0736 10.0736 10.3699 10.3699 k = 0.1222 0.0706 0.0499 ( 6885 PWs) bands (ev): -39.3975 -39.3975 -39.3783 -39.3783 -3.2633 -3.2633 -0.9708 -0.9708 -0.9656 -0.9656 -0.6391 -0.6391 -0.6068 -0.6068 -0.5978 -0.5978 4.7103 4.7103 6.6019 6.6019 6.7396 6.7396 7.5434 7.5434 10.0466 10.0466 10.0830 10.0830 10.4272 10.4272 k = 0.1333 0.0770 0.0544 ( 6891 PWs) bands (ev): -39.3973 -39.3973 -39.3784 -39.3784 -3.2394 -3.2394 -0.9711 -0.9711 -0.9650 -0.9650 -0.6384 -0.6384 -0.6080 -0.6080 -0.5975 -0.5975 4.5446 4.5446 6.5859 6.5859 6.7213 6.7213 7.5978 7.5978 10.0294 10.0294 10.0762 10.0762 10.4757 10.4757 k = 0.1444 0.0834 0.0590 ( 6903 PWs) bands (ev): -39.3972 -39.3972 -39.3786 -39.3786 -3.2135 -3.2135 -0.9715 -0.9715 -0.9643 -0.9643 -0.6377 -0.6377 -0.6092 -0.6092 -0.5971 -0.5971 4.3787 4.3787 6.5697 6.5697 6.7029 6.7029 7.6494 7.6494 9.9943 9.9943 10.0505 10.0505 10.5145 10.5145 k = 0.1556 0.0898 0.0635 ( 6897 PWs) bands (ev): -39.3970 -39.3970 -39.3787 -39.3787 -3.1857 -3.1857 -0.9719 -0.9719 -0.9637 -0.9637 -0.6371 -0.6371 -0.6104 -0.6104 -0.5967 -0.5967 4.2133 4.2133 6.5535 6.5535 6.6846 6.6846 7.6988 7.6988 9.9428 9.9428 10.0063 10.0063 10.5437 10.5437 k = 0.1667 0.0962 0.0680 ( 6903 PWs) bands (ev): -39.3968 -39.3968 -39.3789 -39.3789 -3.1558 -3.1558 -0.9723 -0.9723 -0.9630 -0.9630 -0.6366 -0.6366 -0.6116 -0.6116 -0.5962 -0.5962 4.0485 4.0485 6.5375 6.5375 6.6665 6.6665 7.7463 7.7463 9.8779 9.8779 9.9466 9.9466 10.5639 10.5639 k = 0.1778 0.1026 0.0726 ( 6898 PWs) bands (ev): -39.3966 -39.3966 -39.3791 -39.3791 -3.1241 -3.1241 -0.9727 -0.9727 -0.9623 -0.9623 -0.6361 -0.6361 -0.6127 -0.6127 -0.5957 -0.5957 3.8848 3.8848 6.5218 6.5218 6.6489 6.6489 7.7924 7.7924 9.8033 9.8033 9.8751 9.8751 10.5762 10.5762 k = 0.1889 0.1091 0.0771 ( 6907 PWs) bands (ev): -39.3964 -39.3964 -39.3792 -39.3792 -3.0905 -3.0905 -0.9732 -0.9732 -0.9616 -0.9616 -0.6358 -0.6358 -0.6137 -0.6137 -0.5952 -0.5952 3.7224 3.7224 6.5067 6.5067 6.6319 6.6319 7.8373 7.8373 9.7219 9.7219 9.7956 9.7956 10.5817 10.5817 k = 0.2000 0.1155 0.0816 ( 6901 PWs) bands (ev): -39.3962 -39.3962 -39.3794 -39.3794 -3.0551 -3.0551 -0.9737 -0.9737 -0.9609 -0.9609 -0.6357 -0.6357 -0.6145 -0.6145 -0.5946 -0.5946 3.5615 3.5615 6.4922 6.4922 6.6157 6.6157 7.8814 7.8814 9.6360 9.6360 9.7106 9.7106 10.5814 10.5814 k = 0.2111 0.1219 0.0862 ( 6907 PWs) bands (ev): -39.3960 -39.3960 -39.3796 -39.3796 -3.0179 -3.0179 -0.9743 -0.9743 -0.9602 -0.9602 -0.6358 -0.6358 -0.6152 -0.6152 -0.5940 -0.5940 3.4025 3.4025 6.4785 6.4785 6.6004 6.6004 7.9248 7.9248 9.5474 9.5474 9.6223 9.6223 10.5762 10.5762 k = 0.2222 0.1283 0.0907 ( 6901 PWs) bands (ev): -39.3957 -39.3957 -39.3799 -39.3799 -2.9789 -2.9789 -0.9749 -0.9749 -0.9595 -0.9595 -0.6361 -0.6361 -0.6156 -0.6156 -0.5933 -0.5933 3.2456 3.2456 6.4657 6.4657 6.5860 6.5860 7.9679 7.9679 9.4574 9.4574 9.5323 9.5323 10.5669 10.5669 k = 0.2333 0.1347 0.0953 ( 6889 PWs) bands (ev): -39.3955 -39.3955 -39.3801 -39.3801 -2.9383 -2.9383 -0.9755 -0.9755 -0.9588 -0.9588 -0.6368 -0.6368 -0.6157 -0.6157 -0.5927 -0.5927 3.0909 3.0909 6.4540 6.4540 6.5728 6.5728 8.0106 8.0106 9.3670 9.3670 9.4416 9.4416 10.5540 10.5540 k = 0.2444 0.1411 0.0998 ( 6898 PWs) bands (ev): -39.3952 -39.3952 -39.3803 -39.3803 -2.8961 -2.8961 -0.9761 -0.9761 -0.9582 -0.9582 -0.6377 -0.6377 -0.6156 -0.6156 -0.5920 -0.5920 2.9386 2.9386 6.4433 6.4433 6.5607 6.5607 8.0531 8.0531 9.2770 9.2770 9.3510 9.3510 10.5381 10.5381 k = 0.2556 0.1475 0.1043 ( 6889 PWs) bands (ev): -39.3949 -39.3949 -39.3805 -39.3805 -2.8524 -2.8524 -0.9768 -0.9768 -0.9576 -0.9576 -0.6388 -0.6388 -0.6154 -0.6154 -0.5912 -0.5912 2.7890 2.7890 6.4337 6.4337 6.5499 6.5499 8.0955 8.0955 9.1878 9.1878 9.2612 9.2612 10.5196 10.5196 k = 0.2667 0.1540 0.1089 ( 6877 PWs) bands (ev): -39.3947 -39.3947 -39.3808 -39.3808 -2.8072 -2.8072 -0.9775 -0.9775 -0.9571 -0.9571 -0.6400 -0.6400 -0.6150 -0.6150 -0.5905 -0.5905 2.6423 2.6423 6.4253 6.4253 6.5403 6.5403 8.1378 8.1378 9.0999 9.0999 9.1727 9.1727 10.4988 10.4988 k = 0.2778 0.1604 0.1134 ( 6883 PWs) bands (ev): -39.3944 -39.3944 -39.3811 -39.3811 -2.7608 -2.7608 -0.9782 -0.9782 -0.9566 -0.9566 -0.6415 -0.6415 -0.6144 -0.6144 -0.5897 -0.5897 2.4987 2.4987 6.4182 6.4182 6.5321 6.5321 8.1800 8.1800 9.0138 9.0138 9.0858 9.0858 10.4761 10.4761 k = 0.2889 0.1668 0.1179 ( 6889 PWs) bands (ev): -39.3941 -39.3941 -39.3813 -39.3813 -2.7131 -2.7131 -0.9789 -0.9789 -0.9562 -0.9562 -0.6430 -0.6430 -0.6139 -0.6139 -0.5889 -0.5889 2.3584 2.3584 6.4122 6.4122 6.5251 6.5251 8.2221 8.2221 8.9298 8.9298 9.0010 9.0010 10.4516 10.4516 k = 0.3000 0.1732 0.1225 ( 6901 PWs) bands (ev): -39.3938 -39.3938 -39.3816 -39.3816 -2.6644 -2.6644 -0.9796 -0.9796 -0.9559 -0.9559 -0.6445 -0.6445 -0.6133 -0.6133 -0.5882 -0.5882 2.2215 2.2215 6.4075 6.4075 6.5195 6.5195 8.2641 8.2641 8.8482 8.8482 8.9185 8.9185 10.4258 10.4258 k = 0.3111 0.1796 0.1270 ( 6895 PWs) bands (ev): -39.3935 -39.3935 -39.3819 -39.3819 -2.6148 -2.6148 -0.9803 -0.9803 -0.9556 -0.9556 -0.6462 -0.6462 -0.6127 -0.6127 -0.5874 -0.5874 2.0885 2.0885 6.4039 6.4039 6.5152 6.5152 8.3058 8.3058 8.7692 8.7692 8.8385 8.8385 10.3988 10.3988 k = 0.3222 0.1860 0.1315 ( 6895 PWs) bands (ev): -39.3932 -39.3932 -39.3822 -39.3822 -2.5646 -2.5646 -0.9811 -0.9811 -0.9554 -0.9554 -0.6478 -0.6478 -0.6122 -0.6122 -0.5866 -0.5866 1.9594 1.9594 6.4015 6.4015 6.5121 6.5121 8.3471 8.3471 8.6931 8.6931 8.7614 8.7614 10.3708 10.3708 k = 0.3333 0.1925 0.1361 ( 6892 PWs) bands (ev): -39.3928 -39.3928 -39.3825 -39.3825 -2.5138 -2.5138 -0.9818 -0.9818 -0.9553 -0.9553 -0.6494 -0.6494 -0.6117 -0.6117 -0.5858 -0.5858 1.8346 1.8346 6.4002 6.4002 6.5102 6.5102 8.3878 8.3878 8.6204 8.6204 8.6873 8.6873 10.3421 10.3421 k = 0.3444 0.1989 0.1406 ( 6892 PWs) bands (ev): -39.3925 -39.3925 -39.3828 -39.3828 -2.4628 -2.4628 -0.9825 -0.9825 -0.9553 -0.9553 -0.6511 -0.6511 -0.6113 -0.6113 -0.5851 -0.5851 1.7145 1.7145 6.4000 6.4000 6.5094 6.5094 8.4269 8.4269 8.5519 8.5519 8.6165 8.6165 10.3128 10.3128 k = 0.3556 0.2053 0.1452 ( 6895 PWs) bands (ev): -39.3922 -39.3922 -39.3831 -39.3831 -2.4119 -2.4119 -0.9832 -0.9832 -0.9554 -0.9554 -0.6527 -0.6527 -0.6110 -0.6110 -0.5843 -0.5843 1.5993 1.5993 6.4007 6.4007 6.5097 6.5097 8.4546 8.4546 8.4976 8.4976 8.5491 8.5491 10.2833 10.2833 k = 0.3667 0.2117 0.1497 ( 6883 PWs) bands (ev): -39.3918 -39.3918 -39.3834 -39.3834 -2.3614 -2.3614 -0.9838 -0.9838 -0.9556 -0.9556 -0.6543 -0.6543 -0.6108 -0.6108 -0.5836 -0.5836 1.4894 1.4894 6.4023 6.4023 6.5109 6.5109 8.4143 8.4143 8.4854 8.4854 8.5141 8.5141 10.2538 10.2538 k = 0.3778 0.2181 0.1542 ( 6895 PWs) bands (ev): -39.3915 -39.3915 -39.3838 -39.3838 -2.3117 -2.3117 -0.9845 -0.9845 -0.9559 -0.9559 -0.6558 -0.6558 -0.6107 -0.6107 -0.5829 -0.5829 1.3852 1.3852 6.4046 6.4046 6.5130 6.5130 8.3574 8.3574 8.4256 8.4256 8.5499 8.5499 10.2246 10.2246 k = 0.3889 0.2245 0.1588 ( 6895 PWs) bands (ev): -39.3912 -39.3912 -39.3841 -39.3841 -2.2631 -2.2631 -0.9850 -0.9850 -0.9563 -0.9563 -0.6573 -0.6573 -0.6107 -0.6107 -0.5823 -0.5823 1.2873 1.2873 6.4075 6.4075 6.5157 6.5157 8.3032 8.3032 8.3699 8.3699 8.5858 8.5858 10.1959 10.1959 k = 0.4000 0.2309 0.1633 ( 6889 PWs) bands (ev): -39.3908 -39.3908 -39.3844 -39.3844 -2.2163 -2.2163 -0.9856 -0.9856 -0.9569 -0.9569 -0.6588 -0.6588 -0.6109 -0.6109 -0.5817 -0.5817 1.1961 1.1961 6.4109 6.4109 6.5189 6.5189 8.2528 8.2528 8.3186 8.3186 8.6203 8.6203 10.1681 10.1681 k = 0.4111 0.2374 0.1678 ( 6898 PWs) bands (ev): -39.3905 -39.3905 -39.3848 -39.3848 -2.1718 -2.1718 -0.9861 -0.9861 -0.9575 -0.9575 -0.6601 -0.6601 -0.6112 -0.6112 -0.5811 -0.5811 1.1121 1.1121 6.4145 6.4145 6.5224 6.5224 8.2069 8.2069 8.2718 8.2718 8.6530 8.6530 10.1415 10.1415 k = 0.4222 0.2438 0.1724 ( 6910 PWs) bands (ev): -39.3901 -39.3901 -39.3851 -39.3851 -2.1302 -2.1302 -0.9866 -0.9866 -0.9582 -0.9582 -0.6614 -0.6614 -0.6116 -0.6116 -0.5806 -0.5806 1.0360 1.0360 6.4183 6.4183 6.5262 6.5262 8.1657 8.1657 8.2298 8.2298 8.6833 8.6833 10.1167 10.1167 k = 0.4333 0.2502 0.1769 ( 6904 PWs) bands (ev): -39.3898 -39.3898 -39.3855 -39.3855 -2.0921 -2.0921 -0.9870 -0.9870 -0.9590 -0.9590 -0.6627 -0.6627 -0.6120 -0.6120 -0.5802 -0.5802 0.9683 0.9683 6.4221 6.4221 6.5299 6.5299 8.1293 8.1293 8.1929 8.1929 8.7108 8.7108 10.0939 10.0939 k = 0.4444 0.2566 0.1814 ( 6910 PWs) bands (ev): -39.3894 -39.3894 -39.3858 -39.3858 -2.0582 -2.0582 -0.9873 -0.9873 -0.9597 -0.9597 -0.6638 -0.6638 -0.6125 -0.6125 -0.5798 -0.5798 0.9097 0.9097 6.4256 6.4256 6.5335 6.5335 8.0982 8.0982 8.1611 8.1611 8.7351 8.7351 10.0736 10.0736 k = 0.4556 0.2630 0.1860 ( 6907 PWs) bands (ev): -39.3890 -39.3890 -39.3862 -39.3862 -2.0292 -2.0292 -0.9876 -0.9876 -0.9605 -0.9605 -0.6647 -0.6647 -0.6130 -0.6130 -0.5795 -0.5795 0.8608 0.8608 6.4288 6.4288 6.5367 6.5367 8.0724 8.0724 8.1349 8.1349 8.7557 8.7557 10.0562 10.0562 k = 0.4667 0.2694 0.1905 ( 6907 PWs) bands (ev): -39.3887 -39.3887 -39.3865 -39.3865 -2.0058 -2.0058 -0.9879 -0.9879 -0.9612 -0.9612 -0.6655 -0.6655 -0.6134 -0.6134 -0.5792 -0.5792 0.8221 0.8221 6.4314 6.4314 6.5393 6.5393 8.0521 8.0521 8.1142 8.1142 8.7723 8.7723 10.0421 10.0421 k = 0.4778 0.2758 0.1951 ( 6913 PWs) bands (ev): -39.3883 -39.3883 -39.3869 -39.3869 -1.9887 -1.9887 -0.9880 -0.9880 -0.9617 -0.9617 -0.6661 -0.6661 -0.6137 -0.6137 -0.5791 -0.5791 0.7940 0.7940 6.4334 6.4334 6.5413 6.5413 8.0375 8.0375 8.0994 8.0994 8.7844 8.7844 10.0318 10.0318 k = 0.4889 0.2823 0.1996 ( 6934 PWs) bands (ev): -39.3880 -39.3880 -39.3873 -39.3873 -1.9782 -1.9782 -0.9881 -0.9881 -0.9620 -0.9620 -0.6665 -0.6665 -0.6139 -0.6139 -0.5789 -0.5789 0.7771 0.7771 6.4346 6.4346 6.5426 6.5426 8.0287 8.0287 8.0904 8.0904 8.7918 8.7918 10.0255 10.0255 k = 0.5000 0.2887 0.2041 ( 6934 PWs) bands (ev): -39.3876 -39.3876 -39.3876 -39.3876 -1.9746 -1.9746 -0.9882 -0.9882 -0.9621 -0.9621 -0.6666 -0.6666 -0.6140 -0.6140 -0.5789 -0.5789 0.7714 0.7714 6.4350 6.4350 6.5430 6.5430 8.0257 8.0257 8.0874 8.0874 8.7943 8.7943 10.0234 10.0234 k = 0.5000 0.2887 0.2041 ( 6934 PWs) bands (ev): -39.3876 -39.3876 -39.3876 -39.3876 -1.9746 -1.9746 -0.9882 -0.9882 -0.9621 -0.9621 -0.6666 -0.6666 -0.6140 -0.6140 -0.5789 -0.5789 0.7714 0.7714 6.4350 6.4350 6.5430 6.5430 8.0257 8.0257 8.0874 8.0874 8.7943 8.7943 10.0234 10.0234 k = 0.5039 0.2774 0.2105 ( 6934 PWs) bands (ev): -39.3876 -39.3876 -39.3876 -39.3876 -1.9746 -1.9746 -0.9879 -0.9879 -0.9619 -0.9619 -0.6663 -0.6663 -0.6139 -0.6139 -0.5787 -0.5787 0.7724 0.7724 6.4228 6.4228 6.5298 6.5298 8.0320 8.0320 8.0933 8.0933 8.8033 8.8033 10.0333 10.0333 k = 0.5078 0.2661 0.2169 ( 6911 PWs) bands (ev): -39.3876 -39.3876 -39.3876 -39.3876 -1.9744 -1.9744 -0.9872 -0.9872 -0.9613 -0.9613 -0.6655 -0.6655 -0.6137 -0.6137 -0.5782 -0.5782 0.7753 0.7753 6.3857 6.3857 6.4931 6.4931 8.0437 8.0437 8.1154 8.1154 8.8308 8.8308 10.0629 10.0629 k = 0.5117 0.2548 0.2233 ( 6911 PWs) bands (ev): -39.3876 -39.3876 -39.3876 -39.3876 -1.9741 -1.9741 -0.9861 -0.9861 -0.9602 -0.9602 -0.6641 -0.6641 -0.6133 -0.6133 -0.5773 -0.5773 0.7801 0.7801 6.3226 6.3226 6.4400 6.4400 8.0473 8.0473 8.1610 8.1610 8.8776 8.8776 10.1112 10.1112 k = 0.5156 0.2436 0.2296 ( 6909 PWs) bands (ev): -39.3876 -39.3876 -39.3876 -39.3876 -1.9736 -1.9736 -0.9847 -0.9847 -0.9585 -0.9585 -0.6622 -0.6622 -0.6127 -0.6127 -0.5759 -0.5759 0.7869 0.7869 6.2349 6.2349 6.3776 6.3776 8.0378 8.0378 8.2282 8.2282 8.9435 8.9435 10.1772 10.1772 k = 0.5195 0.2323 0.2360 ( 6903 PWs) bands (ev): -39.3876 -39.3876 -39.3876 -39.3876 -1.9731 -1.9731 -0.9830 -0.9830 -0.9563 -0.9563 -0.6598 -0.6598 -0.6119 -0.6119 -0.5741 -0.5741 0.7956 0.7956 6.1269 6.1269 6.3091 6.3091 8.0158 8.0158 8.3119 8.3119 9.0263 9.0263 10.2596 10.2596 k = 0.5234 0.2210 0.2424 ( 6896 PWs) bands (ev): -39.3876 -39.3876 -39.3875 -39.3875 -1.9724 -1.9724 -0.9812 -0.9812 -0.9535 -0.9535 -0.6570 -0.6570 -0.6110 -0.6110 -0.5717 -0.5717 0.8063 0.8063 6.0043 6.0043 6.2360 6.2360 7.9826 7.9826 8.4084 8.4084 9.1228 9.1228 10.3569 10.3569 k = 0.5273 0.2097 0.2488 ( 6896 PWs) bands (ev): -39.3876 -39.3876 -39.3875 -39.3875 -1.9716 -1.9716 -0.9794 -0.9794 -0.9499 -0.9499 -0.6539 -0.6539 -0.6100 -0.6100 -0.5685 -0.5685 0.8190 0.8190 5.8715 5.8715 6.1595 6.1595 7.9400 7.9400 8.5150 8.5150 9.2289 9.2289 10.4680 10.4680 k = 0.5312 0.1985 0.2552 ( 6897 PWs) bands (ev): -39.3876 -39.3876 -39.3875 -39.3875 -1.9708 -1.9708 -0.9776 -0.9776 -0.9457 -0.9457 -0.6506 -0.6506 -0.6089 -0.6089 -0.5646 -0.5646 0.8337 0.8337 5.7319 5.7319 6.0804 6.0804 7.8899 7.8899 8.6301 8.6301 9.3415 9.3415 10.5916 10.5916 k = 0.5352 0.1872 0.2615 ( 6905 PWs) bands (ev): -39.3876 -39.3876 -39.3875 -39.3875 -1.9698 -1.9698 -0.9759 -0.9759 -0.9409 -0.9409 -0.6472 -0.6472 -0.6076 -0.6076 -0.5597 -0.5597 0.8503 0.8503 5.5878 5.5878 5.9999 5.9999 7.8340 7.8340 8.7521 8.7521 9.4577 9.4577 10.7262 10.7262 k = 0.5391 0.1759 0.2679 ( 6907 PWs) bands (ev): -39.3876 -39.3876 -39.3875 -39.3875 -1.9688 -1.9688 -0.9743 -0.9743 -0.9354 -0.9354 -0.6438 -0.6438 -0.6063 -0.6063 -0.5538 -0.5538 0.8690 0.8690 5.4411 5.4411 5.9186 5.9186 7.7736 7.7736 8.8801 8.8801 9.5757 9.5757 10.8705 10.8705 k = 0.5430 0.1646 0.2743 ( 6909 PWs) bands (ev): -39.3876 -39.3876 -39.3875 -39.3875 -1.9678 -1.9678 -0.9728 -0.9728 -0.9295 -0.9295 -0.6405 -0.6405 -0.6049 -0.6049 -0.5466 -0.5466 0.8897 0.8897 5.2931 5.2931 5.8372 5.8372 7.7098 7.7098 9.0131 9.0131 9.6942 9.6942 11.0227 11.0227 k = 0.5469 0.1534 0.2807 ( 6901 PWs) bands (ev): -39.3876 -39.3876 -39.3875 -39.3875 -1.9667 -1.9667 -0.9713 -0.9713 -0.9231 -0.9231 -0.6373 -0.6373 -0.6035 -0.6035 -0.5382 -0.5382 0.9124 0.9124 5.1449 5.1449 5.7563 5.7563 7.6434 7.6434 9.1505 9.1505 9.8124 9.8124 11.1812 11.1812 k = 0.5508 0.1421 0.2870 ( 6899 PWs) bands (ev): -39.3877 -39.3877 -39.3875 -39.3875 -1.9656 -1.9656 -0.9699 -0.9699 -0.9165 -0.9165 -0.6344 -0.6344 -0.6021 -0.6021 -0.5284 -0.5284 0.9371 0.9371 4.9973 4.9973 5.6763 5.6763 7.5750 7.5750 9.2918 9.2918 9.9297 9.9297 11.3438 11.3438 k = 0.5547 0.1308 0.2934 ( 6901 PWs) bands (ev): -39.3877 -39.3877 -39.3874 -39.3874 -1.9646 -1.9646 -0.9686 -0.9686 -0.9097 -0.9097 -0.6317 -0.6317 -0.6006 -0.6006 -0.5173 -0.5173 0.9639 0.9639 4.8510 4.8510 5.5975 5.5975 7.5052 7.5052 9.4365 9.4365 10.0461 10.0461 11.5080 11.5080 k = 0.5586 0.1195 0.2998 ( 6895 PWs) bands (ev): -39.3877 -39.3877 -39.3874 -39.3874 -1.9635 -1.9635 -0.9672 -0.9672 -0.9027 -0.9027 -0.6292 -0.6292 -0.5990 -0.5990 -0.5049 -0.5049 0.9926 0.9926 4.7067 4.7067 5.5201 5.5201 7.4342 7.4342 9.5842 9.5842 10.1615 10.1615 11.6707 11.6707 k = 0.5625 0.1083 0.3062 ( 6897 PWs) bands (ev): -39.3877 -39.3877 -39.3873 -39.3873 -1.9626 -1.9626 -0.9660 -0.9660 -0.8958 -0.8958 -0.6270 -0.6270 -0.5975 -0.5975 -0.4911 -0.4911 1.0233 1.0233 4.5648 4.5648 5.4445 5.4445 7.3625 7.3625 9.7344 9.7344 10.2757 10.2757 11.8276 11.8276 k = 0.5664 0.0970 0.3126 ( 6889 PWs) bands (ev): -39.3878 -39.3878 -39.3873 -39.3873 -1.9617 -1.9617 -0.9647 -0.9647 -0.8889 -0.8889 -0.6250 -0.6250 -0.5959 -0.5959 -0.4762 -0.4762 1.0559 1.0559 4.4260 4.4260 5.3707 5.3707 7.2902 7.2902 9.8868 9.8868 10.3888 10.3888 11.9733 11.9733 k = 0.5703 0.0857 0.3189 ( 6888 PWs) bands (ev): -39.3878 -39.3878 -39.3873 -39.3873 -1.9610 -1.9610 -0.9635 -0.9635 -0.8821 -0.8821 -0.6232 -0.6232 -0.5943 -0.5943 -0.4602 -0.4602 1.0904 1.0904 4.2906 4.2906 5.2990 5.2990 7.2176 7.2176 10.0410 10.0410 10.5009 10.5009 12.1001 12.1001 k = 0.5742 0.0744 0.3253 ( 6894 PWs) bands (ev): -39.3879 -39.3879 -39.3872 -39.3872 -1.9604 -1.9604 -0.9623 -0.9623 -0.8755 -0.8755 -0.6215 -0.6215 -0.5927 -0.5927 -0.4433 -0.4433 1.1267 1.1267 4.1592 4.1592 5.2295 5.2295 7.1448 7.1448 10.1965 10.1965 10.6119 10.6119 12.1989 12.1989 k = 0.5781 0.0631 0.3317 ( 6898 PWs) bands (ev): -39.3879 -39.3879 -39.3871 -39.3871 -1.9600 -1.9600 -0.9611 -0.9611 -0.8691 -0.8691 -0.6200 -0.6200 -0.5911 -0.5911 -0.4255 -0.4255 1.1647 1.1647 4.0321 4.0321 5.1623 5.1623 7.0719 7.0719 10.3529 10.3529 10.7217 10.7217 12.2613 12.2613 k = 0.5820 0.0519 0.3381 ( 6900 PWs) bands (ev): -39.3880 -39.3880 -39.3871 -39.3871 -1.9598 -1.9598 -0.9600 -0.9600 -0.8630 -0.8630 -0.6186 -0.6186 -0.5894 -0.5894 -0.4070 -0.4070 1.2042 1.2042 3.9099 3.9099 5.0974 5.0974 6.9990 6.9990 10.5095 10.5095 10.8303 10.8303 12.2843 12.2843 k = 0.5859 0.0406 0.3445 ( 6901 PWs) bands (ev): -39.3880 -39.3880 -39.3870 -39.3870 -1.9599 -1.9599 -0.9589 -0.9589 -0.8572 -0.8572 -0.6173 -0.6173 -0.5878 -0.5878 -0.3880 -0.3880 1.2452 1.2452 3.7930 3.7930 5.0350 5.0350 6.9264 6.9264 10.6655 10.6655 10.9376 10.9376 12.2730 12.2730 k = 0.5898 0.0293 0.3508 ( 6902 PWs) bands (ev): -39.3881 -39.3881 -39.3869 -39.3869 -1.9603 -1.9603 -0.9579 -0.9579 -0.8517 -0.8517 -0.6161 -0.6161 -0.5861 -0.5861 -0.3687 -0.3687 1.2874 1.2874 3.6821 3.6821 4.9751 4.9751 6.8539 6.8539 10.8198 10.8198 11.0434 11.0434 12.2365 12.2365 k = 0.5938 0.0180 0.3572 ( 6903 PWs) bands (ev): -39.3882 -39.3882 -39.3869 -39.3869 -1.9611 -1.9611 -0.9569 -0.9569 -0.8466 -0.8466 -0.6150 -0.6150 -0.5845 -0.5845 -0.3494 -0.3494 1.3307 1.3307 3.5777 3.5777 4.9178 4.9178 6.7819 6.7819 10.9709 10.9709 11.1479 11.1479 12.1843 12.1843 k = 0.5977 0.0068 0.3636 ( 6901 PWs) bands (ev): -39.3882 -39.3882 -39.3868 -39.3868 -1.9623 -1.9623 -0.9559 -0.9559 -0.8419 -0.8419 -0.6139 -0.6139 -0.5829 -0.5829 -0.3302 -0.3302 1.3747 1.3747 3.4805 3.4805 4.8631 4.8631 6.7102 6.7102 11.1155 11.1155 11.2518 11.2518 12.1238 12.1238 k = 0.6016-0.0045 0.3700 ( 6903 PWs) bands (ev): -39.3883 -39.3883 -39.3867 -39.3867 -1.9639 -1.9639 -0.9550 -0.9550 -0.8376 -0.8376 -0.6129 -0.6129 -0.5813 -0.5813 -0.3115 -0.3115 1.4192 1.4192 3.3910 3.3910 4.8112 4.8112 6.6391 6.6391 11.2478 11.2478 11.3582 11.3582 12.0612 12.0612 k = 0.6055-0.0158 0.3764 ( 6898 PWs) bands (ev): -39.3884 -39.3884 -39.3866 -39.3866 -1.9660 -1.9660 -0.9542 -0.9542 -0.8338 -0.8338 -0.6119 -0.6119 -0.5798 -0.5798 -0.2935 -0.2935 1.4637 1.4637 3.3102 3.3102 4.7620 4.7620 6.5685 6.5685 11.3578 11.3578 11.4718 11.4718 12.0025 12.0025 k = 0.6094-0.0271 0.3827 ( 6898 PWs) bands (ev): -39.3885 -39.3885 -39.3865 -39.3865 -1.9687 -1.9687 -0.9534 -0.9534 -0.8303 -0.8303 -0.6110 -0.6110 -0.5783 -0.5783 -0.2766 -0.2766 1.5081 1.5081 3.2387 3.2387 4.7155 4.7155 6.4987 6.4987 11.4388 11.4388 11.5910 11.5910 11.9558 11.9558 k = 0.6133-0.0383 0.3891 ( 6897 PWs) bands (ev): -39.3886 -39.3886 -39.3864 -39.3864 -1.9720 -1.9720 -0.9526 -0.9526 -0.8272 -0.8272 -0.6102 -0.6102 -0.5768 -0.5768 -0.2611 -0.2611 1.5518 1.5518 3.1774 3.1774 4.6719 4.6719 6.4295 6.4295 11.4866 11.4866 11.7065 11.7065 11.9336 11.9336 k = 0.6172-0.0496 0.3955 ( 6885 PWs) bands (ev): -39.3887 -39.3887 -39.3863 -39.3863 -1.9759 -1.9759 -0.9519 -0.9519 -0.8246 -0.8246 -0.6094 -0.6094 -0.5755 -0.5755 -0.2473 -0.2473 1.5946 1.5946 3.1270 3.1270 4.6312 4.6312 6.3612 6.3612 11.4957 11.4957 11.8096 11.8096 11.9486 11.9486 k = 0.6211-0.0609 0.4019 ( 6879 PWs) bands (ev): -39.3888 -39.3888 -39.3862 -39.3862 -1.9806 -1.9806 -0.9513 -0.9513 -0.8224 -0.8224 -0.6086 -0.6086 -0.5742 -0.5742 -0.2357 -0.2357 1.6360 1.6360 3.0883 3.0883 4.5933 4.5933 6.2937 6.2937 11.4702 11.4702 11.8947 11.8947 12.0005 12.0005 k = 0.6250-0.0722 0.4082 ( 6876 PWs) bands (ev): -39.3889 -39.3889 -39.3861 -39.3861 -1.9861 -1.9861 -0.9507 -0.9507 -0.8207 -0.8207 -0.6079 -0.6079 -0.5730 -0.5730 -0.2264 -0.2264 1.6759 1.6759 3.0619 3.0619 4.5583 4.5583 6.2273 6.2273 11.4231 11.4231 11.9661 11.9661 12.0709 12.0709 k = 0.6250-0.0722 0.4082 ( 6876 PWs) bands (ev): -39.3889 -39.3889 -39.3861 -39.3861 -1.9861 -1.9861 -0.9507 -0.9507 -0.8207 -0.8207 -0.6079 -0.6079 -0.5730 -0.5730 -0.2264 -0.2264 1.6759 1.6759 3.0619 3.0619 4.5583 4.5583 6.2273 6.2273 11.4231 11.4231 11.9661 11.9661 12.0709 12.0709 k = 0.6184-0.0684 0.4190 ( 6878 PWs) bands (ev): -39.3889 -39.3889 -39.3861 -39.3861 -1.9859 -1.9859 -0.9508 -0.9508 -0.8207 -0.8207 -0.6079 -0.6079 -0.5731 -0.5731 -0.2262 -0.2262 1.6766 1.6766 3.0626 3.0626 4.5463 4.5463 6.2421 6.2421 11.4177 11.4177 11.8373 11.8373 12.2079 12.2079 k = 0.6118-0.0646 0.4297 ( 6885 PWs) bands (ev): -39.3889 -39.3889 -39.3861 -39.3861 -1.9852 -1.9852 -0.9508 -0.9508 -0.8207 -0.8207 -0.6078 -0.6078 -0.5733 -0.5733 -0.2254 -0.2254 1.6785 1.6785 3.0646 3.0646 4.5117 4.5117 6.2853 6.2853 11.3923 11.3923 11.6892 11.6892 12.3899 12.3899 k = 0.6053-0.0608 0.4405 ( 6889 PWs) bands (ev): -39.3889 -39.3889 -39.3861 -39.3861 -1.9840 -1.9840 -0.9509 -0.9509 -0.8206 -0.8206 -0.6077 -0.6077 -0.5737 -0.5737 -0.2241 -0.2241 1.6817 1.6817 3.0679 3.0679 4.4579 4.4579 6.3534 6.3534 11.3158 11.3158 11.5933 11.5933 12.5761 12.5761 k = 0.5987-0.0570 0.4512 ( 6890 PWs) bands (ev): -39.3888 -39.3888 -39.3861 -39.3861 -1.9824 -1.9824 -0.9510 -0.9510 -0.8206 -0.8206 -0.6076 -0.6076 -0.5742 -0.5742 -0.2224 -0.2224 1.6860 1.6860 3.0726 3.0726 4.3891 4.3891 6.4422 6.4422 11.1791 11.1791 11.5618 11.5618 12.7637 12.7637 k = 0.5921-0.0532 0.4620 ( 6895 PWs) bands (ev): -39.3888 -39.3888 -39.3862 -39.3862 -1.9805 -1.9805 -0.9512 -0.9512 -0.8205 -0.8205 -0.6075 -0.6075 -0.5748 -0.5748 -0.2202 -0.2202 1.6915 1.6915 3.0786 3.0786 4.3097 4.3097 6.5474 6.5474 11.0152 11.0152 11.5624 11.5624 12.9514 12.9514 k = 0.5855-0.0494 0.4727 ( 6894 PWs) bands (ev): -39.3888 -39.3888 -39.3862 -39.3862 -1.9781 -1.9781 -0.9513 -0.9513 -0.8204 -0.8204 -0.6073 -0.6073 -0.5756 -0.5756 -0.2176 -0.2176 1.6980 1.6980 3.0859 3.0859 4.2233 4.2233 6.6654 6.6654 10.8431 10.8431 11.5769 11.5769 13.1384 13.1384 k = 0.5789-0.0456 0.4835 ( 6894 PWs) bands (ev): -39.3887 -39.3887 -39.3863 -39.3863 -1.9755 -1.9755 -0.9515 -0.9515 -0.8203 -0.8203 -0.6071 -0.6071 -0.5764 -0.5764 -0.2147 -0.2147 1.7053 1.7053 3.0945 3.0945 4.1329 4.1329 6.7932 6.7932 10.6688 10.6688 11.5996 11.5996 13.3235 13.3235 k = 0.5724-0.0418 0.4942 ( 6892 PWs) bands (ev): -39.3886 -39.3886 -39.3863 -39.3863 -1.9726 -1.9726 -0.9517 -0.9517 -0.8202 -0.8202 -0.6068 -0.6068 -0.5772 -0.5772 -0.2114 -0.2114 1.7133 1.7133 3.1045 3.1045 4.0410 4.0410 6.9286 6.9286 10.4946 10.4946 11.6285 11.6285 13.4094 13.4094 k = 0.5658-0.0380 0.5049 ( 6890 PWs) bands (ev): -39.3886 -39.3886 -39.3864 -39.3864 -1.9695 -1.9695 -0.9520 -0.9520 -0.8201 -0.8201 -0.6066 -0.6066 -0.5781 -0.5781 -0.2079 -0.2079 1.7219 1.7219 3.1158 3.1158 3.9493 3.9493 7.0696 7.0696 10.3215 10.3215 11.6631 11.6631 13.3143 13.3143 k = 0.5592-0.0342 0.5157 ( 6888 PWs) bands (ev): -39.3885 -39.3885 -39.3865 -39.3865 -1.9662 -1.9662 -0.9522 -0.9522 -0.8199 -0.8199 -0.6064 -0.6064 -0.5790 -0.5790 -0.2042 -0.2042 1.7308 1.7308 3.1285 3.1285 3.8595 3.8595 7.2147 7.2147 10.1504 10.1504 11.7030 11.7030 13.2164 13.2164 k = 0.5526-0.0304 0.5264 ( 6889 PWs) bands (ev): -39.3884 -39.3884 -39.3866 -39.3866 -1.9629 -1.9629 -0.9524 -0.9524 -0.8197 -0.8197 -0.6061 -0.6061 -0.5799 -0.5799 -0.2005 -0.2005 1.7397 1.7397 3.1424 3.1424 3.7729 3.7729 7.3627 7.3627 9.9815 9.9815 11.7482 11.7482 13.1171 13.1171 k = 0.5461-0.0266 0.5372 ( 6879 PWs) bands (ev): -39.3883 -39.3883 -39.3866 -39.3866 -1.9597 -1.9597 -0.9526 -0.9526 -0.8195 -0.8195 -0.6059 -0.6059 -0.5807 -0.5807 -0.1967 -0.1967 1.7483 1.7483 3.1577 3.1577 3.6905 3.6905 7.5123 7.5123 9.8156 9.8156 11.7988 11.7988 13.0169 13.0169 k = 0.5395-0.0228 0.5479 ( 6881 PWs) bands (ev): -39.3882 -39.3882 -39.3867 -39.3867 -1.9565 -1.9565 -0.9528 -0.9528 -0.8193 -0.8193 -0.6057 -0.6057 -0.5815 -0.5815 -0.1930 -0.1930 1.7565 1.7565 3.1743 3.1743 3.6134 3.6134 7.6623 7.6623 9.6531 9.6531 11.8549 11.8549 12.9163 12.9163 k = 0.5329-0.0190 0.5587 ( 6876 PWs) bands (ev): -39.3881 -39.3881 -39.3868 -39.3868 -1.9536 -1.9536 -0.9530 -0.9530 -0.8191 -0.8191 -0.6055 -0.6055 -0.5822 -0.5822 -0.1894 -0.1894 1.7639 1.7639 3.1921 3.1921 3.5426 3.5426 7.8111 7.8111 9.4950 9.4950 11.9167 11.9167 12.8157 12.8157 k = 0.5263-0.0152 0.5694 ( 6878 PWs) bands (ev): -39.3880 -39.3880 -39.3870 -39.3870 -1.9510 -1.9510 -0.9531 -0.9531 -0.8189 -0.8189 -0.6054 -0.6054 -0.5827 -0.5827 -0.1862 -0.1862 1.7702 1.7702 3.2112 3.2112 3.4789 3.4789 7.9568 7.9568 9.3428 9.3428 11.9845 11.9845 12.7152 12.7152 k = 0.5197-0.0114 0.5801 ( 6874 PWs) bands (ev): -39.3879 -39.3879 -39.3871 -39.3871 -1.9488 -1.9488 -0.9532 -0.9532 -0.8187 -0.8187 -0.6053 -0.6053 -0.5832 -0.5832 -0.1835 -0.1835 1.7752 1.7752 3.2313 3.2313 3.4231 3.4231 8.0956 8.0956 9.1997 9.1997 12.0583 12.0583 12.6151 12.6151 k = 0.5132-0.0076 0.5909 ( 6874 PWs) bands (ev): -39.3877 -39.3877 -39.3872 -39.3872 -1.9470 -1.9470 -0.9533 -0.9533 -0.8186 -0.8186 -0.6052 -0.6052 -0.5835 -0.5835 -0.1813 -0.1813 1.7787 1.7787 3.2522 3.2522 3.3763 3.3763 8.2208 8.2208 9.0719 9.0719 12.1385 12.1385 12.5158 12.5158 k = 0.5066-0.0038 0.6016 ( 6876 PWs) bands (ev): -39.3876 -39.3876 -39.3873 -39.3873 -1.9459 -1.9459 -0.9534 -0.9534 -0.8185 -0.8185 -0.6052 -0.6052 -0.5837 -0.5837 -0.1799 -0.1799 1.7807 1.7807 3.2725 3.2725 3.3402 3.3402 8.3169 8.3169 8.9747 8.9747 12.2252 12.2252 12.4173 12.4173 k = 0.5000 0.0000 0.6124 ( 6892 PWs) bands (ev): -39.3875 -39.3875 -39.3875 -39.3875 -1.9455 -1.9455 -0.9534 -0.9534 -0.8184 -0.8184 -0.6052 -0.6052 -0.5837 -0.5837 -0.1794 -0.1794 1.7814 1.7814 3.2839 3.2839 3.3235 3.3235 8.3553 8.3553 8.9360 8.9360 12.3111 12.3111 12.3273 12.3273 k = 0.5000 0.0000 0.6124 ( 6892 PWs) bands (ev): -39.3875 -39.3875 -39.3875 -39.3875 -1.9455 -1.9455 -0.9534 -0.9534 -0.8184 -0.8184 -0.6052 -0.6052 -0.5837 -0.5837 -0.1794 -0.1794 1.7814 1.7814 3.2839 3.2839 3.3235 3.3235 8.3553 8.3553 8.9360 8.9360 12.3111 12.3111 12.3273 12.3273 k = 0.5000 0.0078 0.6013 ( 6874 PWs) bands (ev): -39.3875 -39.3875 -39.3875 -39.3875 -1.9456 -1.9456 -0.9534 -0.9534 -0.8186 -0.8186 -0.6052 -0.6052 -0.5838 -0.5838 -0.1807 -0.1807 1.7770 1.7770 3.2892 3.2892 3.3289 3.3289 8.3547 8.3547 8.9347 8.9347 12.3137 12.3137 12.3299 12.3299 k = 0.5000 0.0156 0.5903 ( 6872 PWs) bands (ev): -39.3875 -39.3875 -39.3875 -39.3875 -1.9457 -1.9457 -0.9535 -0.9535 -0.8191 -0.8191 -0.6053 -0.6053 -0.5839 -0.5839 -0.1844 -0.1844 1.7641 1.7641 3.3045 3.3045 3.3456 3.3456 8.3531 8.3531 8.9307 8.9307 12.3206 12.3206 12.3383 12.3383 k = 0.5000 0.0234 0.5793 ( 6870 PWs) bands (ev): -39.3875 -39.3875 -39.3875 -39.3875 -1.9459 -1.9459 -0.9537 -0.9537 -0.8200 -0.8200 -0.6056 -0.6056 -0.5841 -0.5841 -0.1906 -0.1906 1.7434 1.7434 3.3278 3.3278 3.3746 3.3746 8.3503 8.3503 8.9243 8.9243 12.3306 12.3306 12.3535 12.3535 k = 0.5000 0.0312 0.5682 ( 6872 PWs) bands (ev): -39.3875 -39.3875 -39.3875 -39.3875 -1.9462 -1.9462 -0.9539 -0.9539 -0.8212 -0.8212 -0.6059 -0.6059 -0.5845 -0.5845 -0.1991 -0.1991 1.7158 1.7158 3.3578 3.3578 3.4162 3.4162 8.3465 8.3465 8.9153 8.9153 12.3428 12.3428 12.3760 12.3760 k = 0.5000 0.0390 0.5572 ( 6874 PWs) bands (ev): -39.3875 -39.3875 -39.3875 -39.3875 -1.9466 -1.9466 -0.9542 -0.9542 -0.8227 -0.8227 -0.6063 -0.6063 -0.5849 -0.5849 -0.2097 -0.2097 1.6826 1.6826 3.3941 3.3941 3.4694 3.4694 8.3417 8.3417 8.9041 8.9041 12.3571 12.3571 12.4055 12.4055 k = 0.5000 0.0468 0.5462 ( 6880 PWs) bands (ev): -39.3875 -39.3875 -39.3875 -39.3875 -1.9471 -1.9471 -0.9546 -0.9546 -0.8246 -0.8246 -0.6068 -0.6068 -0.5854 -0.5854 -0.2224 -0.2224 1.6450 1.6450 3.4368 3.4368 3.5327 3.5327 8.3359 8.3359 8.8907 8.8907 12.3729 12.3729 12.4413 12.4413 k = 0.5000 0.0546 0.5351 ( 6882 PWs) bands (ev): -39.3875 -39.3875 -39.3875 -39.3875 -1.9476 -1.9476 -0.9550 -0.9550 -0.8269 -0.8269 -0.6073 -0.6073 -0.5859 -0.5859 -0.2367 -0.2367 1.6040 1.6040 3.4860 3.4860 3.6046 3.6046 8.3292 8.3292 8.8752 8.8752 12.3898 12.3898 12.4831 12.4831 k = 0.5000 0.0624 0.5241 ( 6890 PWs) bands (ev): -39.3875 -39.3875 -39.3875 -39.3875 -1.9482 -1.9482 -0.9555 -0.9555 -0.8295 -0.8295 -0.6080 -0.6080 -0.5866 -0.5866 -0.2526 -0.2526 1.5606 1.5606 3.5417 3.5417 3.6840 3.6840 8.3217 8.3217 8.8581 8.8581 12.4067 12.4067 12.5301 12.5301 k = 0.5000 0.0702 0.5131 ( 6896 PWs) bands (ev): -39.3875 -39.3875 -39.3875 -39.3875 -1.9489 -1.9489 -0.9560 -0.9560 -0.8325 -0.8325 -0.6088 -0.6088 -0.5873 -0.5873 -0.2698 -0.2698 1.5157 1.5157 3.6037 3.6037 3.7697 3.7697 8.3134 8.3134 8.8393 8.8393 12.4222 12.4222 12.5812 12.5812 k = 0.5000 0.0780 0.5020 ( 6890 PWs) bands (ev): -39.3875 -39.3875 -39.3875 -39.3875 -1.9497 -1.9497 -0.9566 -0.9566 -0.8359 -0.8359 -0.6096 -0.6096 -0.5880 -0.5880 -0.2880 -0.2880 1.4701 1.4701 3.6718 3.6718 3.8610 3.8610 8.3044 8.3044 8.8191 8.8191 12.4347 12.4347 12.6340 12.6340 k = 0.5000 0.0858 0.4910 ( 6892 PWs) bands (ev): -39.3875 -39.3875 -39.3875 -39.3875 -1.9505 -1.9505 -0.9573 -0.9573 -0.8396 -0.8396 -0.6106 -0.6106 -0.5889 -0.5889 -0.3069 -0.3069 1.4242 1.4242 3.7458 3.7458 3.9572 3.9572 8.2948 8.2948 8.7978 8.7978 12.4415 12.4415 12.6822 12.6822 k = 0.5000 0.0936 0.4800 ( 6890 PWs) bands (ev): -39.3875 -39.3875 -39.3875 -39.3875 -1.9514 -1.9514 -0.9580 -0.9580 -0.8438 -0.8438 -0.6116 -0.6116 -0.5898 -0.5898 -0.3264 -0.3264 1.3785 1.3785 3.8253 3.8253 4.0576 4.0576 8.2847 8.2847 8.7755 8.7755 12.4398 12.4398 12.7009 12.7009 k = 0.5000 0.1014 0.4689 ( 6892 PWs) bands (ev): -39.3875 -39.3875 -39.3875 -39.3875 -1.9524 -1.9524 -0.9588 -0.9588 -0.8483 -0.8483 -0.6128 -0.6128 -0.5907 -0.5907 -0.3462 -0.3462 1.3335 1.3335 3.9103 3.9103 4.1619 4.1619 8.2741 8.2741 8.7525 8.7525 12.4257 12.4257 12.6209 12.6209 k = 0.5000 0.1092 0.4579 ( 6888 PWs) bands (ev): -39.3875 -39.3875 -39.3875 -39.3875 -1.9534 -1.9534 -0.9596 -0.9596 -0.8531 -0.8531 -0.6141 -0.6141 -0.5916 -0.5916 -0.3660 -0.3660 1.2894 1.2894 4.0003 4.0003 4.2695 4.2695 8.2632 8.2632 8.7289 8.7289 12.3928 12.3928 12.4489 12.4489 k = 0.5000 0.1170 0.4469 ( 6890 PWs) bands (ev): -39.3875 -39.3875 -39.3875 -39.3875 -1.9545 -1.9545 -0.9604 -0.9604 -0.8584 -0.8584 -0.6154 -0.6154 -0.5926 -0.5926 -0.3857 -0.3857 1.2465 1.2465 4.0952 4.0952 4.3800 4.3800 8.2520 8.2520 8.7049 8.7049 12.2354 12.2354 12.3526 12.3526 k = 0.5000 0.1248 0.4358 ( 6892 PWs) bands (ev): -39.3875 -39.3875 -39.3875 -39.3875 -1.9556 -1.9556 -0.9614 -0.9614 -0.8640 -0.8640 -0.6169 -0.6169 -0.5936 -0.5936 -0.4050 -0.4050 1.2050 1.2050 4.1948 4.1948 4.4931 4.4931 8.2406 8.2406 8.6806 8.6806 12.0224 12.0224 12.2837 12.2837 k = 0.5000 0.1326 0.4248 ( 6888 PWs) bands (ev): -39.3875 -39.3875 -39.3875 -39.3875 -1.9568 -1.9568 -0.9623 -0.9623 -0.8699 -0.8699 -0.6185 -0.6185 -0.5947 -0.5947 -0.4238 -0.4238 1.1650 1.1650 4.2987 4.2987 4.6084 4.6084 8.2291 8.2291 8.6563 8.6563 11.8060 11.8060 12.1961 12.1961 k = 0.5000 0.1404 0.4138 ( 6890 PWs) bands (ev): -39.3875 -39.3875 -39.3875 -39.3875 -1.9580 -1.9580 -0.9633 -0.9633 -0.8761 -0.8761 -0.6203 -0.6203 -0.5958 -0.5958 -0.4419 -0.4419 1.1267 1.1267 4.4066 4.4066 4.7256 4.7256 8.2175 8.2175 8.6319 8.6319 11.5894 11.5894 12.0912 12.0912 k = 0.5000 0.1482 0.4027 ( 6890 PWs) bands (ev): -39.3876 -39.3876 -39.3875 -39.3875 -1.9592 -1.9592 -0.9644 -0.9644 -0.8825 -0.8825 -0.6222 -0.6222 -0.5968 -0.5968 -0.4591 -0.4591 1.0903 1.0903 4.5185 4.5185 4.8444 4.8444 8.2059 8.2059 8.6076 8.6076 11.3739 11.3739 11.9721 11.9721 k = 0.5000 0.1560 0.3917 ( 6896 PWs) bands (ev): -39.3876 -39.3876 -39.3875 -39.3875 -1.9604 -1.9604 -0.9655 -0.9655 -0.8892 -0.8892 -0.6242 -0.6242 -0.5980 -0.5980 -0.4753 -0.4753 1.0557 1.0557 4.6339 4.6339 4.9643 4.9643 8.1944 8.1944 8.5835 8.5835 11.1604 11.1604 11.8420 11.8420 k = 0.5000 0.1638 0.3807 ( 6892 PWs) bands (ev): -39.3876 -39.3876 -39.3875 -39.3875 -1.9617 -1.9617 -0.9666 -0.9666 -0.8960 -0.8960 -0.6264 -0.6264 -0.5991 -0.5991 -0.4904 -0.4904 1.0230 1.0230 4.7527 4.7527 5.0851 5.0851 8.1830 8.1830 8.5595 8.5595 10.9493 10.9493 11.7040 11.7040 k = 0.5000 0.1716 0.3696 ( 6896 PWs) bands (ev): -39.3876 -39.3876 -39.3875 -39.3875 -1.9629 -1.9629 -0.9678 -0.9678 -0.9029 -0.9029 -0.6288 -0.6288 -0.6003 -0.6003 -0.5043 -0.5043 0.9922 0.9922 4.8744 4.8744 5.2062 5.2062 8.1718 8.1718 8.5357 8.5357 10.7413 10.7413 11.5609 11.5609 k = 0.5000 0.1794 0.3586 ( 6892 PWs) bands (ev): -39.3876 -39.3876 -39.3875 -39.3875 -1.9642 -1.9642 -0.9690 -0.9690 -0.9098 -0.9098 -0.6314 -0.6314 -0.6015 -0.6015 -0.5169 -0.5169 0.9635 0.9635 4.9989 4.9989 5.3273 5.3273 8.1608 8.1608 8.5121 8.5121 10.5370 10.5370 11.4149 11.4149 k = 0.5000 0.1872 0.3476 ( 6900 PWs) bands (ev): -39.3876 -39.3876 -39.3875 -39.3875 -1.9654 -1.9654 -0.9703 -0.9703 -0.9166 -0.9166 -0.6342 -0.6342 -0.6027 -0.6027 -0.5282 -0.5282 0.9368 0.9368 5.1257 5.1257 5.4477 5.4477 8.1500 8.1500 8.4884 8.4884 10.3370 10.3370 11.2681 11.2681 k = 0.5000 0.1951 0.3365 ( 6904 PWs) bands (ev): -39.3876 -39.3876 -39.3875 -39.3875 -1.9666 -1.9666 -0.9716 -0.9716 -0.9232 -0.9232 -0.6372 -0.6372 -0.6040 -0.6040 -0.5380 -0.5380 0.9121 0.9121 5.2544 5.2544 5.5669 5.5669 8.1395 8.1395 8.4645 8.4645 10.1420 10.1420 11.1222 11.1222 k = 0.5000 0.2029 0.3255 ( 6906 PWs) bands (ev): -39.3876 -39.3876 -39.3875 -39.3875 -1.9677 -1.9677 -0.9730 -0.9730 -0.9295 -0.9295 -0.6404 -0.6404 -0.6052 -0.6052 -0.5465 -0.5465 0.8894 0.8894 5.3845 5.3845 5.6842 5.6842 8.1293 8.1293 8.4401 8.4401 9.9531 9.9531 10.9788 10.9788 k = 0.5000 0.2107 0.3145 ( 6902 PWs) bands (ev): -39.3876 -39.3876 -39.3875 -39.3875 -1.9688 -1.9688 -0.9744 -0.9744 -0.9354 -0.9354 -0.6438 -0.6438 -0.6065 -0.6065 -0.5537 -0.5537 0.8687 0.8687 5.5153 5.5153 5.7989 5.7989 8.1194 8.1194 8.4147 8.4147 9.7713 9.7713 10.8394 10.8394 k = 0.5000 0.2185 0.3034 ( 6900 PWs) bands (ev): -39.3876 -39.3876 -39.3875 -39.3875 -1.9698 -1.9698 -0.9760 -0.9760 -0.9409 -0.9409 -0.6472 -0.6472 -0.6078 -0.6078 -0.5597 -0.5597 0.8501 0.8501 5.6460 5.6460 5.9099 5.9099 8.1098 8.1098 8.3876 8.3876 9.5982 9.5982 10.7056 10.7056 k = 0.5000 0.2263 0.2924 ( 6900 PWs) bands (ev): -39.3876 -39.3876 -39.3875 -39.3875 -1.9708 -1.9708 -0.9777 -0.9777 -0.9458 -0.9458 -0.6506 -0.6506 -0.6089 -0.6089 -0.5646 -0.5646 0.8335 0.8335 5.7754 5.7754 6.0163 6.0163 8.1005 8.1005 8.3579 8.3579 9.4358 9.4358 10.5788 10.5788 k = 0.5000 0.2341 0.2814 ( 6902 PWs) bands (ev): -39.3876 -39.3876 -39.3876 -39.3876 -1.9716 -1.9716 -0.9794 -0.9794 -0.9500 -0.9500 -0.6539 -0.6539 -0.6101 -0.6101 -0.5686 -0.5686 0.8189 0.8189 5.9021 5.9021 6.1169 6.1169 8.0915 8.0915 8.3245 8.3245 9.2867 9.2867 10.4608 10.4608 k = 0.5000 0.2419 0.2703 ( 6902 PWs) bands (ev): -39.3876 -39.3876 -39.3876 -39.3876 -1.9724 -1.9724 -0.9812 -0.9812 -0.9535 -0.9535 -0.6570 -0.6570 -0.6111 -0.6111 -0.5717 -0.5717 0.8062 0.8062 6.0239 6.0239 6.2105 6.2105 8.0828 8.0828 8.2865 8.2865 9.1537 9.1537 10.3532 10.3532 k = 0.5000 0.2497 0.2593 ( 6898 PWs) bands (ev): -39.3876 -39.3876 -39.3876 -39.3876 -1.9731 -1.9731 -0.9830 -0.9830 -0.9563 -0.9563 -0.6598 -0.6598 -0.6119 -0.6119 -0.5741 -0.5741 0.7955 0.7955 6.1378 6.1378 6.2960 6.2960 8.0744 8.0744 8.2434 8.2434 9.0399 9.0399 10.2578 10.2578 k = 0.5000 0.2575 0.2483 ( 6906 PWs) bands (ev): -39.3876 -39.3876 -39.3876 -39.3876 -1.9736 -1.9736 -0.9847 -0.9847 -0.9586 -0.9586 -0.6622 -0.6622 -0.6127 -0.6127 -0.5759 -0.5759 0.7868 0.7868 6.2397 6.2397 6.3724 6.3724 8.0659 8.0659 8.1966 8.1966 8.9478 8.9478 10.1765 10.1765 k = 0.5000 0.2653 0.2372 ( 6908 PWs) bands (ev): -39.3876 -39.3876 -39.3876 -39.3876 -1.9741 -1.9741 -0.9861 -0.9861 -0.9602 -0.9602 -0.6641 -0.6641 -0.6133 -0.6133 -0.5773 -0.5773 0.7801 0.7801 6.3241 6.3241 6.4389 6.4389 8.0567 8.0567 8.1507 8.1507 8.8784 8.8784 10.1109 10.1109 k = 0.5000 0.2731 0.2262 ( 6910 PWs) bands (ev): -39.3876 -39.3876 -39.3876 -39.3876 -1.9744 -1.9744 -0.9872 -0.9872 -0.9613 -0.9613 -0.6655 -0.6655 -0.6137 -0.6137 -0.5782 -0.5782 0.7752 0.7752 6.3859 6.3859 6.4930 6.4930 8.0451 8.0451 8.1138 8.1138 8.8308 8.8308 10.0628 10.0628 k = 0.5000 0.2809 0.2152 ( 6934 PWs) bands (ev): -39.3876 -39.3876 -39.3876 -39.3876 -1.9746 -1.9746 -0.9879 -0.9879 -0.9619 -0.9619 -0.6663 -0.6663 -0.6139 -0.6139 -0.5787 -0.5787 0.7723 0.7723 6.4228 6.4228 6.5298 6.5298 8.0320 8.0320 8.0933 8.0933 8.8033 8.8033 10.0333 10.0333 k = 0.5000 0.2887 0.2041 ( 6934 PWs) bands (ev): -39.3876 -39.3876 -39.3876 -39.3876 -1.9746 -1.9746 -0.9882 -0.9882 -0.9621 -0.9621 -0.6666 -0.6666 -0.6140 -0.6140 -0.5789 -0.5789 0.7714 0.7714 6.4350 6.4350 6.5430 6.5430 8.0257 8.0257 8.0874 8.0874 8.7943 8.7943 10.0234 10.0234 k = 0.5000 0.2887 0.2041 ( 6934 PWs) bands (ev): -39.3876 -39.3876 -39.3876 -39.3876 -1.9746 -1.9746 -0.9882 -0.9882 -0.9621 -0.9621 -0.6666 -0.6666 -0.6140 -0.6140 -0.5789 -0.5789 0.7714 0.7714 6.4350 6.4350 6.5430 6.5430 8.0257 8.0257 8.0874 8.0874 8.7943 8.7943 10.0234 10.0234 k = 0.4961 0.2864 0.2169 ( 6934 PWs) bands (ev): -39.3876 -39.3876 -39.3876 -39.3876 -1.9746 -1.9746 -0.9879 -0.9879 -0.9619 -0.9619 -0.6663 -0.6663 -0.6139 -0.6139 -0.5787 -0.5787 0.7724 0.7724 6.4228 6.4228 6.5298 6.5298 8.0320 8.0320 8.0933 8.0933 8.8033 8.8033 10.0333 10.0333 k = 0.4922 0.2842 0.2296 ( 6911 PWs) bands (ev): -39.3876 -39.3876 -39.3876 -39.3876 -1.9744 -1.9744 -0.9872 -0.9872 -0.9613 -0.9613 -0.6655 -0.6655 -0.6137 -0.6137 -0.5782 -0.5782 0.7753 0.7753 6.3857 6.3857 6.4931 6.4931 8.0437 8.0437 8.1154 8.1154 8.8308 8.8308 10.0629 10.0629 k = 0.4883 0.2819 0.2424 ( 6911 PWs) bands (ev): -39.3876 -39.3876 -39.3876 -39.3876 -1.9741 -1.9741 -0.9861 -0.9861 -0.9602 -0.9602 -0.6641 -0.6641 -0.6133 -0.6133 -0.5773 -0.5773 0.7801 0.7801 6.3226 6.3226 6.4400 6.4400 8.0473 8.0473 8.1610 8.1610 8.8776 8.8776 10.1112 10.1112 k = 0.4844 0.2797 0.2552 ( 6909 PWs) bands (ev): -39.3876 -39.3876 -39.3876 -39.3876 -1.9736 -1.9736 -0.9847 -0.9847 -0.9585 -0.9585 -0.6622 -0.6622 -0.6127 -0.6127 -0.5759 -0.5759 0.7869 0.7869 6.2349 6.2349 6.3776 6.3776 8.0378 8.0378 8.2282 8.2282 8.9435 8.9435 10.1772 10.1772 k = 0.4805 0.2774 0.2679 ( 6903 PWs) bands (ev): -39.3876 -39.3876 -39.3876 -39.3876 -1.9731 -1.9731 -0.9830 -0.9830 -0.9563 -0.9563 -0.6598 -0.6598 -0.6119 -0.6119 -0.5741 -0.5741 0.7956 0.7956 6.1269 6.1269 6.3091 6.3091 8.0158 8.0158 8.3119 8.3119 9.0263 9.0263 10.2596 10.2596 k = 0.4766 0.2751 0.2807 ( 6896 PWs) bands (ev): -39.3876 -39.3876 -39.3875 -39.3875 -1.9724 -1.9724 -0.9812 -0.9812 -0.9535 -0.9535 -0.6570 -0.6570 -0.6110 -0.6110 -0.5717 -0.5717 0.8063 0.8063 6.0043 6.0043 6.2360 6.2360 7.9826 7.9826 8.4084 8.4084 9.1228 9.1228 10.3569 10.3569 k = 0.4727 0.2729 0.2934 ( 6896 PWs) bands (ev): -39.3876 -39.3876 -39.3875 -39.3875 -1.9716 -1.9716 -0.9794 -0.9794 -0.9499 -0.9499 -0.6539 -0.6539 -0.6100 -0.6100 -0.5685 -0.5685 0.8190 0.8190 5.8715 5.8715 6.1595 6.1595 7.9400 7.9400 8.5150 8.5150 9.2289 9.2289 10.4680 10.4680 k = 0.4688 0.2706 0.3062 ( 6897 PWs) bands (ev): -39.3876 -39.3876 -39.3875 -39.3875 -1.9708 -1.9708 -0.9776 -0.9776 -0.9457 -0.9457 -0.6506 -0.6506 -0.6089 -0.6089 -0.5646 -0.5646 0.8337 0.8337 5.7319 5.7319 6.0804 6.0804 7.8899 7.8899 8.6301 8.6301 9.3415 9.3415 10.5916 10.5916 k = 0.4648 0.2684 0.3189 ( 6905 PWs) bands (ev): -39.3876 -39.3876 -39.3875 -39.3875 -1.9698 -1.9698 -0.9759 -0.9759 -0.9409 -0.9409 -0.6472 -0.6472 -0.6076 -0.6076 -0.5597 -0.5597 0.8503 0.8503 5.5878 5.5878 5.9999 5.9999 7.8340 7.8340 8.7521 8.7521 9.4577 9.4577 10.7262 10.7262 k = 0.4609 0.2661 0.3317 ( 6907 PWs) bands (ev): -39.3876 -39.3876 -39.3875 -39.3875 -1.9688 -1.9688 -0.9743 -0.9743 -0.9354 -0.9354 -0.6438 -0.6438 -0.6063 -0.6063 -0.5538 -0.5538 0.8690 0.8690 5.4411 5.4411 5.9186 5.9186 7.7736 7.7736 8.8801 8.8801 9.5757 9.5757 10.8705 10.8705 k = 0.4570 0.2639 0.3445 ( 6909 PWs) bands (ev): -39.3876 -39.3876 -39.3875 -39.3875 -1.9678 -1.9678 -0.9728 -0.9728 -0.9295 -0.9295 -0.6405 -0.6405 -0.6049 -0.6049 -0.5466 -0.5466 0.8897 0.8897 5.2931 5.2931 5.8372 5.8372 7.7098 7.7098 9.0131 9.0131 9.6942 9.6942 11.0227 11.0227 k = 0.4531 0.2616 0.3572 ( 6901 PWs) bands (ev): -39.3876 -39.3876 -39.3875 -39.3875 -1.9667 -1.9667 -0.9713 -0.9713 -0.9231 -0.9231 -0.6373 -0.6373 -0.6035 -0.6035 -0.5382 -0.5382 0.9124 0.9124 5.1449 5.1449 5.7563 5.7563 7.6434 7.6434 9.1505 9.1505 9.8124 9.8124 11.1812 11.1812 k = 0.4492 0.2594 0.3700 ( 6899 PWs) bands (ev): -39.3877 -39.3877 -39.3875 -39.3875 -1.9656 -1.9656 -0.9699 -0.9699 -0.9165 -0.9165 -0.6344 -0.6344 -0.6021 -0.6021 -0.5284 -0.5284 0.9371 0.9371 4.9973 4.9973 5.6763 5.6763 7.5750 7.5750 9.2918 9.2918 9.9297 9.9297 11.3438 11.3438 k = 0.4453 0.2571 0.3827 ( 6901 PWs) bands (ev): -39.3877 -39.3877 -39.3874 -39.3874 -1.9646 -1.9646 -0.9686 -0.9686 -0.9097 -0.9097 -0.6317 -0.6317 -0.6006 -0.6006 -0.5173 -0.5173 0.9639 0.9639 4.8510 4.8510 5.5975 5.5975 7.5052 7.5052 9.4365 9.4365 10.0461 10.0461 11.5080 11.5080 k = 0.4414 0.2548 0.3955 ( 6895 PWs) bands (ev): -39.3877 -39.3877 -39.3874 -39.3874 -1.9635 -1.9635 -0.9672 -0.9672 -0.9027 -0.9027 -0.6292 -0.6292 -0.5990 -0.5990 -0.5049 -0.5049 0.9926 0.9926 4.7067 4.7067 5.5201 5.5201 7.4342 7.4342 9.5842 9.5842 10.1614 10.1614 11.6707 11.6707 k = 0.4375 0.2526 0.4082 ( 6897 PWs) bands (ev): -39.3877 -39.3877 -39.3873 -39.3873 -1.9626 -1.9626 -0.9660 -0.9660 -0.8958 -0.8958 -0.6270 -0.6270 -0.5975 -0.5975 -0.4911 -0.4911 1.0233 1.0233 4.5648 4.5648 5.4445 5.4445 7.3625 7.3625 9.7344 9.7344 10.2757 10.2757 11.8276 11.8276 k = 0.4336 0.2503 0.4210 ( 6889 PWs) bands (ev): -39.3878 -39.3878 -39.3873 -39.3873 -1.9617 -1.9617 -0.9647 -0.9647 -0.8889 -0.8889 -0.6250 -0.6250 -0.5959 -0.5959 -0.4762 -0.4762 1.0559 1.0559 4.4260 4.4260 5.3707 5.3707 7.2902 7.2902 9.8868 9.8868 10.3888 10.3888 11.9733 11.9733 k = 0.4297 0.2481 0.4338 ( 6888 PWs) bands (ev): -39.3878 -39.3878 -39.3873 -39.3873 -1.9610 -1.9610 -0.9635 -0.9635 -0.8821 -0.8821 -0.6232 -0.6232 -0.5943 -0.5943 -0.4602 -0.4602 1.0904 1.0904 4.2906 4.2906 5.2990 5.2990 7.2176 7.2176 10.0410 10.0410 10.5009 10.5009 12.1001 12.1001 k = 0.4258 0.2458 0.4465 ( 6894 PWs) bands (ev): -39.3879 -39.3879 -39.3872 -39.3872 -1.9604 -1.9604 -0.9623 -0.9623 -0.8755 -0.8755 -0.6215 -0.6215 -0.5927 -0.5927 -0.4433 -0.4433 1.1267 1.1267 4.1592 4.1592 5.2295 5.2295 7.1448 7.1448 10.1965 10.1965 10.6119 10.6119 12.1989 12.1989 k = 0.4219 0.2436 0.4593 ( 6898 PWs) bands (ev): -39.3879 -39.3879 -39.3871 -39.3871 -1.9600 -1.9600 -0.9611 -0.9611 -0.8691 -0.8691 -0.6200 -0.6200 -0.5911 -0.5911 -0.4255 -0.4255 1.1647 1.1647 4.0321 4.0321 5.1623 5.1623 7.0719 7.0719 10.3529 10.3529 10.7217 10.7217 12.2613 12.2613 k = 0.4180 0.2413 0.4720 ( 6900 PWs) bands (ev): -39.3880 -39.3880 -39.3871 -39.3871 -1.9598 -1.9598 -0.9600 -0.9600 -0.8630 -0.8630 -0.6186 -0.6186 -0.5894 -0.5894 -0.4070 -0.4070 1.2042 1.2042 3.9099 3.9099 5.0974 5.0974 6.9990 6.9990 10.5095 10.5095 10.8303 10.8303 12.2843 12.2843 k = 0.4141 0.2391 0.4848 ( 6901 PWs) bands (ev): -39.3880 -39.3880 -39.3870 -39.3870 -1.9599 -1.9599 -0.9589 -0.9589 -0.8572 -0.8572 -0.6173 -0.6173 -0.5878 -0.5878 -0.3880 -0.3880 1.2452 1.2452 3.7930 3.7930 5.0350 5.0350 6.9264 6.9264 10.6655 10.6655 10.9376 10.9376 12.2730 12.2730 k = 0.4102 0.2368 0.4976 ( 6902 PWs) bands (ev): -39.3881 -39.3881 -39.3869 -39.3869 -1.9603 -1.9603 -0.9579 -0.9579 -0.8517 -0.8517 -0.6161 -0.6161 -0.5861 -0.5861 -0.3687 -0.3687 1.2874 1.2874 3.6821 3.6821 4.9751 4.9751 6.8539 6.8539 10.8198 10.8198 11.0434 11.0434 12.2365 12.2365 k = 0.4062 0.2345 0.5103 ( 6903 PWs) bands (ev): -39.3882 -39.3882 -39.3869 -39.3869 -1.9611 -1.9611 -0.9569 -0.9569 -0.8466 -0.8466 -0.6150 -0.6150 -0.5845 -0.5845 -0.3494 -0.3494 1.3307 1.3307 3.5777 3.5777 4.9178 4.9178 6.7819 6.7819 10.9709 10.9709 11.1479 11.1479 12.1843 12.1843 k = 0.4023 0.2323 0.5231 ( 6901 PWs) bands (ev): -39.3882 -39.3882 -39.3868 -39.3868 -1.9623 -1.9623 -0.9559 -0.9559 -0.8419 -0.8419 -0.6139 -0.6139 -0.5829 -0.5829 -0.3302 -0.3302 1.3747 1.3747 3.4805 3.4805 4.8631 4.8631 6.7102 6.7102 11.1155 11.1155 11.2518 11.2518 12.1238 12.1238 k = 0.3984 0.2300 0.5358 ( 6903 PWs) bands (ev): -39.3883 -39.3883 -39.3867 -39.3867 -1.9639 -1.9639 -0.9550 -0.9550 -0.8376 -0.8376 -0.6129 -0.6129 -0.5813 -0.5813 -0.3115 -0.3115 1.4192 1.4192 3.3910 3.3910 4.8112 4.8112 6.6391 6.6391 11.2478 11.2478 11.3582 11.3582 12.0612 12.0612 k = 0.3945 0.2278 0.5486 ( 6898 PWs) bands (ev): -39.3884 -39.3884 -39.3866 -39.3866 -1.9660 -1.9660 -0.9542 -0.9542 -0.8338 -0.8338 -0.6119 -0.6119 -0.5798 -0.5798 -0.2935 -0.2935 1.4637 1.4637 3.3102 3.3102 4.7620 4.7620 6.5685 6.5685 11.3578 11.3578 11.4718 11.4718 12.0025 12.0025 k = 0.3906 0.2255 0.5613 ( 6898 PWs) bands (ev): -39.3885 -39.3885 -39.3865 -39.3865 -1.9687 -1.9687 -0.9534 -0.9534 -0.8303 -0.8303 -0.6110 -0.6110 -0.5783 -0.5783 -0.2766 -0.2766 1.5081 1.5081 3.2387 3.2387 4.7155 4.7155 6.4987 6.4987 11.4388 11.4388 11.5910 11.5910 11.9558 11.9558 k = 0.3867 0.2233 0.5741 ( 6897 PWs) bands (ev): -39.3886 -39.3886 -39.3864 -39.3864 -1.9720 -1.9720 -0.9526 -0.9526 -0.8272 -0.8272 -0.6102 -0.6102 -0.5768 -0.5768 -0.2611 -0.2611 1.5518 1.5518 3.1774 3.1774 4.6719 4.6719 6.4295 6.4295 11.4866 11.4866 11.7065 11.7065 11.9336 11.9336 k = 0.3828 0.2210 0.5869 ( 6885 PWs) bands (ev): -39.3887 -39.3887 -39.3863 -39.3863 -1.9759 -1.9759 -0.9519 -0.9519 -0.8246 -0.8246 -0.6094 -0.6094 -0.5755 -0.5755 -0.2473 -0.2473 1.5946 1.5946 3.1270 3.1270 4.6312 4.6312 6.3612 6.3612 11.4957 11.4957 11.8096 11.8096 11.9486 11.9486 k = 0.3789 0.2188 0.5996 ( 6879 PWs) bands (ev): -39.3888 -39.3888 -39.3862 -39.3862 -1.9806 -1.9806 -0.9513 -0.9513 -0.8224 -0.8224 -0.6086 -0.6086 -0.5742 -0.5742 -0.2357 -0.2357 1.6360 1.6360 3.0883 3.0883 4.5933 4.5933 6.2937 6.2937 11.4702 11.4702 11.8947 11.8947 12.0005 12.0005 k = 0.3750 0.2165 0.6124 ( 6876 PWs) bands (ev): -39.3889 -39.3889 -39.3861 -39.3861 -1.9861 -1.9861 -0.9507 -0.9507 -0.8207 -0.8207 -0.6079 -0.6079 -0.5730 -0.5730 -0.2264 -0.2264 1.6759 1.6759 3.0619 3.0619 4.5583 4.5583 6.2273 6.2273 11.4231 11.4231 11.9661 11.9661 12.0709 12.0709 k = 0.6250-0.0722 0.4082 ( 6876 PWs) bands (ev): -39.3889 -39.3889 -39.3861 -39.3861 -1.9861 -1.9861 -0.9507 -0.9507 -0.8207 -0.8207 -0.6079 -0.6079 -0.5730 -0.5730 -0.2264 -0.2264 1.6759 1.6759 3.0619 3.0619 4.5583 4.5583 6.2273 6.2273 11.4231 11.4231 11.9661 11.9661 12.0709 12.0709 k = 0.6184-0.0836 0.4082 ( 6876 PWs) bands (ev): -39.3891 -39.3891 -39.3859 -39.3859 -1.9965 -1.9965 -0.9499 -0.9499 -0.8183 -0.8183 -0.6068 -0.6068 -0.5711 -0.5711 -0.2139 -0.2139 1.7453 1.7453 3.0289 3.0289 4.5032 4.5032 6.1151 6.1151 11.3230 11.3230 12.0850 12.0850 12.2012 12.2012 k = 0.6118-0.0950 0.4082 ( 6892 PWs) bands (ev): -39.3893 -39.3893 -39.3857 -39.3857 -2.0074 -2.0074 -0.9491 -0.9491 -0.8161 -0.8161 -0.6058 -0.6058 -0.5692 -0.5692 -0.2029 -0.2029 1.8213 1.8213 2.9977 2.9977 4.4508 4.4508 6.0007 6.0007 11.2155 11.2155 12.2122 12.2122 12.3393 12.3393 k = 0.6053-0.1064 0.4082 ( 6894 PWs) bands (ev): -39.3895 -39.3895 -39.3855 -39.3855 -2.0189 -2.0189 -0.9483 -0.9483 -0.8141 -0.8141 -0.6048 -0.6048 -0.5673 -0.5673 -0.1934 -0.1934 1.9035 1.9035 2.9683 2.9683 4.4011 4.4011 5.8840 5.8840 11.1089 11.1089 12.3441 12.3441 12.4801 12.4801 k = 0.5987-0.1177 0.4082 ( 6894 PWs) bands (ev): -39.3896 -39.3896 -39.3853 -39.3853 -2.0305 -2.0305 -0.9476 -0.9476 -0.8124 -0.8124 -0.6039 -0.6039 -0.5655 -0.5655 -0.1853 -0.1853 1.9914 1.9914 2.9406 2.9406 4.3542 4.3542 5.7652 5.7652 11.0064 11.0064 12.4785 12.4785 12.6219 12.6219 k = 0.5921-0.1291 0.4082 ( 6902 PWs) bands (ev): -39.3898 -39.3898 -39.3852 -39.3852 -2.0421 -2.0421 -0.9470 -0.9470 -0.8108 -0.8108 -0.6030 -0.6030 -0.5637 -0.5637 -0.1784 -0.1784 2.0845 2.0845 2.9148 2.9148 4.3102 4.3102 5.6443 5.6443 10.9094 10.9094 12.6141 12.6141 12.7638 12.7638 k = 0.5855-0.1405 0.4082 ( 6914 PWs) bands (ev): -39.3899 -39.3899 -39.3850 -39.3850 -2.0537 -2.0537 -0.9464 -0.9464 -0.8093 -0.8093 -0.6023 -0.6023 -0.5619 -0.5619 -0.1726 -0.1726 2.1825 2.1825 2.8907 2.8907 4.2689 4.2689 5.5214 5.5214 10.8186 10.8186 12.7499 12.7499 12.9050 12.9050 k = 0.5789-0.1519 0.4082 ( 6914 PWs) bands (ev): -39.3901 -39.3901 -39.3849 -39.3849 -2.0649 -2.0649 -0.9458 -0.9458 -0.8080 -0.8080 -0.6016 -0.6016 -0.5602 -0.5602 -0.1677 -0.1677 2.2848 2.2848 2.8685 2.8685 4.2306 4.2306 5.3967 5.3967 10.7344 10.7344 12.8851 12.8851 13.0450 13.0450 k = 0.5724-0.1633 0.4082 ( 6914 PWs) bands (ev): -39.3902 -39.3902 -39.3848 -39.3848 -2.0757 -2.0757 -0.9454 -0.9454 -0.8069 -0.8069 -0.6009 -0.6009 -0.5586 -0.5586 -0.1636 -0.1636 2.3911 2.3911 2.8480 2.8480 4.1952 4.1952 5.2705 5.2705 10.6570 10.6570 13.0187 13.0187 13.1828 13.1828 k = 0.5658-0.1747 0.4082 ( 6926 PWs) bands (ev): -39.3903 -39.3903 -39.3846 -39.3846 -2.0860 -2.0860 -0.9449 -0.9449 -0.8058 -0.8058 -0.6003 -0.6003 -0.5571 -0.5571 -0.1602 -0.1602 2.5009 2.5009 2.8294 2.8294 4.1627 4.1627 5.1428 5.1428 10.5864 10.5864 13.1497 13.1497 13.3176 13.3176 k = 0.5592-0.1861 0.4082 ( 6926 PWs) bands (ev): -39.3905 -39.3905 -39.3845 -39.3845 -2.0956 -2.0956 -0.9446 -0.9446 -0.8049 -0.8049 -0.5998 -0.5998 -0.5557 -0.5557 -0.1574 -0.1574 2.6135 2.6135 2.8128 2.8128 4.1332 4.1332 5.0141 5.0141 10.5226 10.5226 13.2770 13.2770 13.4484 13.4484 k = 0.5526-0.1975 0.4082 ( 6922 PWs) bands (ev): -39.3905 -39.3905 -39.3844 -39.3844 -2.1044 -2.1044 -0.9442 -0.9442 -0.8041 -0.8041 -0.5993 -0.5993 -0.5544 -0.5544 -0.1552 -0.1552 2.7274 2.7274 2.7994 2.7994 4.1066 4.1066 4.8846 4.8846 10.4658 10.4658 13.3992 13.3992 13.5740 13.5740 k = 0.5461-0.2089 0.4082 ( 6916 PWs) bands (ev): -39.3906 -39.3906 -39.3844 -39.3844 -2.1124 -2.1124 -0.9439 -0.9439 -0.8034 -0.8034 -0.5988 -0.5988 -0.5533 -0.5533 -0.1533 -0.1533 2.7805 2.7805 2.8508 2.8508 4.0831 4.0831 4.7549 4.7549 10.4158 10.4158 13.5147 13.5147 13.6930 13.6930 k = 0.5395-0.2203 0.4082 ( 6914 PWs) bands (ev): -39.3907 -39.3907 -39.3843 -39.3843 -2.1195 -2.1195 -0.9437 -0.9437 -0.8028 -0.8028 -0.5984 -0.5984 -0.5522 -0.5522 -0.1519 -0.1519 2.7707 2.7707 2.9684 2.9684 4.0624 4.0624 4.6255 4.6255 10.3726 10.3726 13.6215 13.6215 13.8035 13.8035 k = 0.5329-0.2317 0.4082 ( 6922 PWs) bands (ev): -39.3908 -39.3908 -39.3842 -39.3842 -2.1255 -2.1255 -0.9435 -0.9435 -0.8023 -0.8023 -0.5981 -0.5981 -0.5513 -0.5513 -0.1507 -0.1507 2.7613 2.7613 3.0880 3.0880 4.0446 4.0446 4.4973 4.4973 10.3362 10.3362 13.7177 13.7177 13.9035 13.9035 k = 0.5263-0.2431 0.4082 ( 6918 PWs) bands (ev): -39.3908 -39.3908 -39.3841 -39.3841 -2.1306 -2.1306 -0.9433 -0.9433 -0.8019 -0.8019 -0.5979 -0.5979 -0.5506 -0.5506 -0.1498 -0.1498 2.7534 2.7534 3.2073 3.2073 4.0293 4.0293 4.3719 4.3719 10.3065 10.3065 13.8008 13.8008 13.9908 13.9908 k = 0.5197-0.2545 0.4082 ( 6914 PWs) bands (ev): -39.3909 -39.3909 -39.3841 -39.3841 -2.1346 -2.1346 -0.9432 -0.9432 -0.8016 -0.8016 -0.5977 -0.5977 -0.5500 -0.5500 -0.1492 -0.1492 2.7472 2.7472 3.3235 3.3235 4.0159 4.0159 4.2525 4.2525 10.2834 10.2834 13.8687 13.8687 14.0626 14.0626 k = 0.5132-0.2659 0.4082 ( 6918 PWs) bands (ev): -39.3909 -39.3909 -39.3841 -39.3841 -2.1374 -2.1374 -0.9431 -0.9431 -0.8013 -0.8013 -0.5975 -0.5975 -0.5496 -0.5496 -0.1487 -0.1487 2.7428 2.7428 3.4315 3.4315 4.0018 4.0018 4.1468 4.1468 10.2670 10.2670 13.9190 13.9190 14.1165 14.1165 k = 0.5066-0.2773 0.4082 ( 6918 PWs) bands (ev): -39.3909 -39.3909 -39.3841 -39.3841 -2.1392 -2.1392 -0.9431 -0.9431 -0.8012 -0.8012 -0.5974 -0.5974 -0.5493 -0.5493 -0.1485 -0.1485 2.7401 2.7401 3.5181 3.5181 3.9801 3.9801 4.0747 4.0747 10.2571 10.2571 13.9500 13.9500 14.1499 14.1499 k = 0.5000-0.2887 0.4082 ( 6918 PWs) bands (ev): -39.3909 -39.3909 -39.3841 -39.3841 -2.1397 -2.1397 -0.9430 -0.9430 -0.8012 -0.8012 -0.5974 -0.5974 -0.5492 -0.5492 -0.1484 -0.1484 2.7393 2.7393 3.5546 3.5546 3.9625 3.9625 4.0534 4.0534 10.2538 10.2538 13.9605 13.9605 14.1612 14.1612 Writing output data file Li2ZnGe.save init_run : 0.22s CPU 0.35s WALL ( 1 calls) electrons : 98.96s CPU 100.37s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 98.96s CPU 100.36s 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 : 0.03s CPU 0.04s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.06s WALL ( 346 calls) cegterg : 85.46s CPU 86.27s WALL ( 351 calls) Called by sum_band: Called by *egterg: h_psi : 68.64s CPU 69.30s WALL ( 5798 calls) s_psi : 1.31s CPU 1.45s WALL ( 5798 calls) g_psi : 0.21s CPU 0.19s WALL ( 5101 calls) cdiaghg : 18.01s CPU 18.17s WALL ( 5447 calls) cegterg:over : 2.81s CPU 2.83s WALL ( 5101 calls) cegterg:upda : 2.67s CPU 2.79s WALL ( 5101 calls) cegterg:last : 1.62s CPU 1.66s WALL ( 1043 calls) cdiaghg:chol : 1.15s CPU 1.08s WALL ( 5447 calls) cdiaghg:inve : 0.46s CPU 0.40s WALL ( 5447 calls) cdiaghg:para : 1.11s CPU 1.10s WALL ( 10894 calls) Called by h_psi: h_psi:vloc : 64.65s CPU 65.34s WALL ( 5798 calls) h_psi:vnl : 3.86s CPU 3.79s WALL ( 5798 calls) add_vuspsi : 1.84s CPU 1.76s WALL ( 5798 calls) General routines calbec : 2.00s CPU 2.02s WALL ( 5798 calls) fft : 0.00s CPU 0.01s WALL ( 15 calls) fftw : 61.58s CPU 62.15s WALL ( 414388 calls) davcio : 0.21s CPU 0.22s WALL ( 692 calls) Parallel routines fft_scatter : 18.78s CPU 19.05s WALL ( 414403 calls) PWSCF : 1m52.94s CPU 2m 3.76s WALL This run was terminated on: 18:54:59 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=