Program PWSCF v.5.1.1 starts on 23Jul2015 at 18: 2:14 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: ./LaAl.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 43 43 12 1423 1423 214 Max 44 44 13 1426 1426 219 Sum 2073 2073 593 68353 68353 10343 bravais-lattice index = 14 lattice parameter (alat) = 11.5531 a.u. unit-cell volume = 1432.3574 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.553091 celldm(2)= 1.000000 celldm(3)= 0.947227 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.195899 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.195899 0.980624 0.000000 ) a(3) = ( 0.000000 0.000000 0.947227 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.199769 -0.000000 ) b(2) = ( 0.000000 1.019759 -0.000000 ) b(3) = ( 0.000000 0.000000 1.055713 ) PseudoPot. # 1 for La read from file: /home/autes/Pseudo/La.rel-pbe-n-nc.UPF MD5 check sum: 6f08dcd1d72f485b2e849640f263b2b9 Pseudo is Norm-conserving + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1253 points, 6 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 l(5) = 3 l(6) = 3 PseudoPot. # 2 for Al read from file: /home/autes/Pseudo/Al.rel-pbe-nl-rrkjus_psl.1.0.0.UPF MD5 check sum: d18dd1d035d87b93e5ebab176be81bd5 Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential La 3.00 138.90550 La( 1.00) Al 3.00 26.98150 Al( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4736136 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4736136 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 s_h -s_h i -i G_3+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_4+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_3- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 imaginary part E -E C2 -C2 s_h -s_h i -i G_3+ 0.00 0.00 1.00 -1.00 1.00 -1.00 0.00 0.00 G_4+ 0.00 0.00 -1.00 1.00 -1.00 1.00 0.00 0.00 G_3- 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 the symmetry operations in each class: E 1 C2 2 i 3 s_h 4 -E -1 -C2 -2 -i -3 -s_h -4 Cartesian axes number of k points= 318 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031447 k( 2) = ( 0.0122969 0.0149964 -0.0000000), wk = 0.0031447 k( 3) = ( 0.0245939 0.0299929 -0.0000000), wk = 0.0031447 k( 4) = ( 0.0368908 0.0449893 -0.0000000), wk = 0.0031447 k( 5) = ( 0.0491877 0.0599858 -0.0000000), wk = 0.0031447 k( 6) = ( 0.0614847 0.0749823 -0.0000000), wk = 0.0031447 k( 7) = ( 0.0737816 0.0899787 -0.0000000), wk = 0.0031447 k( 8) = ( 0.0860785 0.1049752 -0.0000000), wk = 0.0031447 k( 9) = ( 0.0983755 0.1199716 -0.0000000), wk = 0.0031447 k( 10) = ( 0.1106724 0.1349681 -0.0000000), wk = 0.0031447 k( 11) = ( 0.1229693 0.1499645 -0.0000000), wk = 0.0031447 k( 12) = ( 0.1352662 0.1649610 -0.0000000), wk = 0.0031447 k( 13) = ( 0.1475632 0.1799574 -0.0000000), wk = 0.0031447 k( 14) = ( 0.1598601 0.1949539 -0.0000000), wk = 0.0031447 k( 15) = ( 0.1721570 0.2099503 -0.0000000), wk = 0.0031447 k( 16) = ( 0.1844540 0.2249468 -0.0000000), wk = 0.0031447 k( 17) = ( 0.1967509 0.2399432 -0.0000000), wk = 0.0031447 k( 18) = ( 0.2090478 0.2549397 -0.0000000), wk = 0.0031447 k( 19) = ( 0.2213448 0.2699361 -0.0000000), wk = 0.0031447 k( 20) = ( 0.2336417 0.2849326 -0.0000000), wk = 0.0031447 k( 21) = ( 0.2459386 0.2999290 -0.0000000), wk = 0.0031447 k( 22) = ( 0.2582356 0.3149255 -0.0000000), wk = 0.0031447 k( 23) = ( 0.2705325 0.3299219 -0.0000000), wk = 0.0031447 k( 24) = ( 0.2828294 0.3449184 -0.0000000), wk = 0.0031447 k( 25) = ( 0.2951263 0.3599148 -0.0000000), wk = 0.0031447 k( 26) = ( 0.3074233 0.3749113 -0.0000000), wk = 0.0031447 k( 27) = ( 0.3197202 0.3899077 -0.0000000), wk = 0.0031447 k( 28) = ( 0.3320171 0.4049042 -0.0000000), wk = 0.0031447 k( 29) = ( 0.3443141 0.4199006 -0.0000000), wk = 0.0031447 k( 30) = ( 0.3566110 0.4348971 -0.0000000), wk = 0.0031447 k( 31) = ( 0.3689079 0.4498935 -0.0000000), wk = 0.0031447 k( 32) = ( 0.3812049 0.4648900 -0.0000000), wk = 0.0031447 k( 33) = ( 0.3935018 0.4798864 -0.0000000), wk = 0.0031447 k( 34) = ( 0.4057987 0.4948829 -0.0000000), wk = 0.0031447 k( 35) = ( 0.4180957 0.5098793 -0.0000000), wk = 0.0031447 k( 36) = ( 0.4180957 0.5098793 -0.0000000), wk = 0.0031447 k( 37) = ( 0.3990913 0.5098793 -0.0000000), wk = 0.0031447 k( 38) = ( 0.3800870 0.5098793 -0.0000000), wk = 0.0031447 k( 39) = ( 0.3610826 0.5098793 -0.0000000), wk = 0.0031447 k( 40) = ( 0.3420783 0.5098793 -0.0000000), wk = 0.0031447 k( 41) = ( 0.3230739 0.5098793 -0.0000000), wk = 0.0031447 k( 42) = ( 0.3040696 0.5098793 -0.0000000), wk = 0.0031447 k( 43) = ( 0.2850652 0.5098793 -0.0000000), wk = 0.0031447 k( 44) = ( 0.2660609 0.5098793 -0.0000000), wk = 0.0031447 k( 45) = ( 0.2470565 0.5098793 -0.0000000), wk = 0.0031447 k( 46) = ( 0.2280522 0.5098793 -0.0000000), wk = 0.0031447 k( 47) = ( 0.2090478 0.5098793 -0.0000000), wk = 0.0031447 k( 48) = ( 0.1900435 0.5098793 -0.0000000), wk = 0.0031447 k( 49) = ( 0.1710391 0.5098793 -0.0000000), wk = 0.0031447 k( 50) = ( 0.1520348 0.5098793 -0.0000000), wk = 0.0031447 k( 51) = ( 0.1330304 0.5098793 -0.0000000), wk = 0.0031447 k( 52) = ( 0.1140261 0.5098793 -0.0000000), wk = 0.0031447 k( 53) = ( 0.0950217 0.5098793 -0.0000000), wk = 0.0031447 k( 54) = ( 0.0760174 0.5098793 -0.0000000), wk = 0.0031447 k( 55) = ( 0.0570131 0.5098793 -0.0000000), wk = 0.0031447 k( 56) = ( 0.0380087 0.5098793 -0.0000000), wk = 0.0031447 k( 57) = ( 0.0190043 0.5098793 -0.0000000), wk = 0.0031447 k( 58) = ( 0.0000000 0.5098793 -0.0000000), wk = 0.0031447 k( 59) = ( 0.0000000 0.5098793 -0.0000000), wk = 0.0031447 k( 60) = ( 0.0000000 0.5098793 0.0188520), wk = 0.0031447 k( 61) = ( 0.0000000 0.5098793 0.0377040), wk = 0.0031447 k( 62) = ( 0.0000000 0.5098793 0.0565560), wk = 0.0031447 k( 63) = ( 0.0000000 0.5098793 0.0754081), wk = 0.0031447 k( 64) = ( 0.0000000 0.5098793 0.0942601), wk = 0.0031447 k( 65) = ( 0.0000000 0.5098793 0.1131121), wk = 0.0031447 k( 66) = ( 0.0000000 0.5098793 0.1319641), wk = 0.0031447 k( 67) = ( 0.0000000 0.5098793 0.1508161), wk = 0.0031447 k( 68) = ( 0.0000000 0.5098793 0.1696681), wk = 0.0031447 k( 69) = ( 0.0000000 0.5098793 0.1885201), wk = 0.0031447 k( 70) = ( 0.0000000 0.5098793 0.2073722), wk = 0.0031447 k( 71) = ( 0.0000000 0.5098793 0.2262242), wk = 0.0031447 k( 72) = ( 0.0000000 0.5098793 0.2450762), wk = 0.0031447 k( 73) = ( 0.0000000 0.5098793 0.2639282), wk = 0.0031447 k( 74) = ( 0.0000000 0.5098793 0.2827802), wk = 0.0031447 k( 75) = ( 0.0000000 0.5098793 0.3016322), wk = 0.0031447 k( 76) = ( 0.0000000 0.5098793 0.3204843), wk = 0.0031447 k( 77) = ( 0.0000000 0.5098793 0.3393363), wk = 0.0031447 k( 78) = ( 0.0000000 0.5098793 0.3581883), wk = 0.0031447 k( 79) = ( 0.0000000 0.5098793 0.3770403), wk = 0.0031447 k( 80) = ( 0.0000000 0.5098793 0.3958923), wk = 0.0031447 k( 81) = ( 0.0000000 0.5098793 0.4147443), wk = 0.0031447 k( 82) = ( 0.0000000 0.5098793 0.4335963), wk = 0.0031447 k( 83) = ( 0.0000000 0.5098793 0.4524484), wk = 0.0031447 k( 84) = ( 0.0000000 0.5098793 0.4713004), wk = 0.0031447 k( 85) = ( 0.0000000 0.5098793 0.4901524), wk = 0.0031447 k( 86) = ( 0.0000000 0.5098793 0.5090044), wk = 0.0031447 k( 87) = ( 0.0000000 0.5098793 0.5278564), wk = 0.0031447 k( 88) = ( 0.0000000 0.5098793 0.5278564), wk = 0.0031447 k( 89) = ( 0.0190043 0.5098793 0.5278564), wk = 0.0031447 k( 90) = ( 0.0380087 0.5098793 0.5278564), wk = 0.0031447 k( 91) = ( 0.0570131 0.5098793 0.5278564), wk = 0.0031447 k( 92) = ( 0.0760174 0.5098793 0.5278564), wk = 0.0031447 k( 93) = ( 0.0950217 0.5098793 0.5278564), wk = 0.0031447 k( 94) = ( 0.1140261 0.5098793 0.5278564), wk = 0.0031447 k( 95) = ( 0.1330304 0.5098793 0.5278564), wk = 0.0031447 k( 96) = ( 0.1520348 0.5098793 0.5278564), wk = 0.0031447 k( 97) = ( 0.1710391 0.5098793 0.5278564), wk = 0.0031447 k( 98) = ( 0.1900435 0.5098793 0.5278564), wk = 0.0031447 k( 99) = ( 0.2090478 0.5098793 0.5278564), wk = 0.0031447 k( 100) = ( 0.2280522 0.5098793 0.5278564), wk = 0.0031447 k( 101) = ( 0.2470565 0.5098793 0.5278564), wk = 0.0031447 k( 102) = ( 0.2660609 0.5098793 0.5278564), wk = 0.0031447 k( 103) = ( 0.2850652 0.5098793 0.5278564), wk = 0.0031447 k( 104) = ( 0.3040696 0.5098793 0.5278564), wk = 0.0031447 k( 105) = ( 0.3230739 0.5098793 0.5278564), wk = 0.0031447 k( 106) = ( 0.3420783 0.5098793 0.5278564), wk = 0.0031447 k( 107) = ( 0.3610826 0.5098793 0.5278564), wk = 0.0031447 k( 108) = ( 0.3800870 0.5098793 0.5278564), wk = 0.0031447 k( 109) = ( 0.3990913 0.5098793 0.5278564), wk = 0.0031447 k( 110) = ( 0.4180957 0.5098793 0.5278564), wk = 0.0031447 k( 111) = ( 0.4180957 0.5098793 0.5278564), wk = 0.0031447 k( 112) = ( 0.4057987 0.4948829 0.5278564), wk = 0.0031447 k( 113) = ( 0.3935018 0.4798864 0.5278564), wk = 0.0031447 k( 114) = ( 0.3812049 0.4648900 0.5278564), wk = 0.0031447 k( 115) = ( 0.3689079 0.4498935 0.5278564), wk = 0.0031447 k( 116) = ( 0.3566110 0.4348971 0.5278564), wk = 0.0031447 k( 117) = ( 0.3443141 0.4199006 0.5278564), wk = 0.0031447 k( 118) = ( 0.3320171 0.4049042 0.5278564), wk = 0.0031447 k( 119) = ( 0.3197202 0.3899077 0.5278564), wk = 0.0031447 k( 120) = ( 0.3074233 0.3749113 0.5278564), wk = 0.0031447 k( 121) = ( 0.2951263 0.3599148 0.5278564), wk = 0.0031447 k( 122) = ( 0.2828294 0.3449184 0.5278564), wk = 0.0031447 k( 123) = ( 0.2705325 0.3299219 0.5278564), wk = 0.0031447 k( 124) = ( 0.2582356 0.3149255 0.5278564), wk = 0.0031447 k( 125) = ( 0.2459386 0.2999290 0.5278564), wk = 0.0031447 k( 126) = ( 0.2336417 0.2849326 0.5278564), wk = 0.0031447 k( 127) = ( 0.2213448 0.2699361 0.5278564), wk = 0.0031447 k( 128) = ( 0.2090478 0.2549397 0.5278564), wk = 0.0031447 k( 129) = ( 0.1967509 0.2399432 0.5278564), wk = 0.0031447 k( 130) = ( 0.1844540 0.2249468 0.5278564), wk = 0.0031447 k( 131) = ( 0.1721570 0.2099503 0.5278564), wk = 0.0031447 k( 132) = ( 0.1598601 0.1949539 0.5278564), wk = 0.0031447 k( 133) = ( 0.1475632 0.1799574 0.5278564), wk = 0.0031447 k( 134) = ( 0.1352662 0.1649610 0.5278564), wk = 0.0031447 k( 135) = ( 0.1229693 0.1499645 0.5278564), wk = 0.0031447 k( 136) = ( 0.1106724 0.1349681 0.5278564), wk = 0.0031447 k( 137) = ( 0.0983755 0.1199716 0.5278564), wk = 0.0031447 k( 138) = ( 0.0860785 0.1049752 0.5278564), wk = 0.0031447 k( 139) = ( 0.0737816 0.0899787 0.5278564), wk = 0.0031447 k( 140) = ( 0.0614847 0.0749823 0.5278564), wk = 0.0031447 k( 141) = ( 0.0491877 0.0599858 0.5278564), wk = 0.0031447 k( 142) = ( 0.0368908 0.0449893 0.5278564), wk = 0.0031447 k( 143) = ( 0.0245939 0.0299929 0.5278564), wk = 0.0031447 k( 144) = ( 0.0122969 0.0149964 0.5278564), wk = 0.0031447 k( 145) = ( 0.0000000 0.0000000 0.5278564), wk = 0.0031447 k( 146) = ( 0.0000000 0.0000000 0.5278564), wk = 0.0031447 k( 147) = ( 0.0000000 0.0000000 0.5090044), wk = 0.0031447 k( 148) = ( 0.0000000 0.0000000 0.4901524), wk = 0.0031447 k( 149) = ( 0.0000000 0.0000000 0.4713004), wk = 0.0031447 k( 150) = ( 0.0000000 0.0000000 0.4524484), wk = 0.0031447 k( 151) = ( 0.0000000 0.0000000 0.4335963), wk = 0.0031447 k( 152) = ( 0.0000000 0.0000000 0.4147443), wk = 0.0031447 k( 153) = ( 0.0000000 0.0000000 0.3958923), wk = 0.0031447 k( 154) = ( 0.0000000 0.0000000 0.3770403), wk = 0.0031447 k( 155) = ( 0.0000000 0.0000000 0.3581883), wk = 0.0031447 k( 156) = ( 0.0000000 0.0000000 0.3393363), wk = 0.0031447 k( 157) = ( 0.0000000 0.0000000 0.3204843), wk = 0.0031447 k( 158) = ( 0.0000000 0.0000000 0.3016322), wk = 0.0031447 k( 159) = ( 0.0000000 0.0000000 0.2827802), wk = 0.0031447 k( 160) = ( 0.0000000 0.0000000 0.2639282), wk = 0.0031447 k( 161) = ( 0.0000000 0.0000000 0.2450762), wk = 0.0031447 k( 162) = ( 0.0000000 0.0000000 0.2262242), wk = 0.0031447 k( 163) = ( 0.0000000 0.0000000 0.2073722), wk = 0.0031447 k( 164) = ( 0.0000000 0.0000000 0.1885201), wk = 0.0031447 k( 165) = ( 0.0000000 0.0000000 0.1696681), wk = 0.0031447 k( 166) = ( 0.0000000 0.0000000 0.1508161), wk = 0.0031447 k( 167) = ( 0.0000000 0.0000000 0.1319641), wk = 0.0031447 k( 168) = ( 0.0000000 0.0000000 0.1131121), wk = 0.0031447 k( 169) = ( 0.0000000 0.0000000 0.0942601), wk = 0.0031447 k( 170) = ( 0.0000000 0.0000000 0.0754081), wk = 0.0031447 k( 171) = ( 0.0000000 0.0000000 0.0565560), wk = 0.0031447 k( 172) = ( 0.0000000 0.0000000 0.0377040), wk = 0.0031447 k( 173) = ( 0.0000000 0.0000000 0.0188520), wk = 0.0031447 k( 174) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031447 k( 175) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031447 k( 176) = ( -0.0147059 0.0120587 -0.0000000), wk = 0.0031447 k( 177) = ( -0.0294118 0.0241173 -0.0000000), wk = 0.0031447 k( 178) = ( -0.0441177 0.0361760 -0.0000000), wk = 0.0031447 k( 179) = ( -0.0588235 0.0482347 -0.0000000), wk = 0.0031447 k( 180) = ( -0.0735294 0.0602933 -0.0000000), wk = 0.0031447 k( 181) = ( -0.0882353 0.0723520 -0.0000000), wk = 0.0031447 k( 182) = ( -0.1029412 0.0844107 -0.0000000), wk = 0.0031447 k( 183) = ( -0.1176471 0.0964693 -0.0000000), wk = 0.0031447 k( 184) = ( -0.1323529 0.1085280 -0.0000000), wk = 0.0031447 k( 185) = ( -0.1470588 0.1205867 -0.0000000), wk = 0.0031447 k( 186) = ( -0.1617647 0.1326454 -0.0000000), wk = 0.0031447 k( 187) = ( -0.1764706 0.1447040 -0.0000000), wk = 0.0031447 k( 188) = ( -0.1911765 0.1567627 -0.0000000), wk = 0.0031447 k( 189) = ( -0.2058823 0.1688213 -0.0000000), wk = 0.0031447 k( 190) = ( -0.2205882 0.1808800 -0.0000000), wk = 0.0031447 k( 191) = ( -0.2352941 0.1929387 -0.0000000), wk = 0.0031447 k( 192) = ( -0.2500000 0.2049974 -0.0000000), wk = 0.0031447 k( 193) = ( -0.2647059 0.2170560 -0.0000000), wk = 0.0031447 k( 194) = ( -0.2794118 0.2291147 -0.0000000), wk = 0.0031447 k( 195) = ( -0.2941177 0.2411734 -0.0000000), wk = 0.0031447 k( 196) = ( -0.3088235 0.2532320 -0.0000000), wk = 0.0031447 k( 197) = ( -0.3235294 0.2652907 -0.0000000), wk = 0.0031447 k( 198) = ( -0.3382353 0.2773494 -0.0000000), wk = 0.0031447 k( 199) = ( -0.3529412 0.2894080 -0.0000000), wk = 0.0031447 k( 200) = ( -0.3676471 0.3014667 -0.0000000), wk = 0.0031447 k( 201) = ( -0.3823529 0.3135254 -0.0000000), wk = 0.0031447 k( 202) = ( -0.3970588 0.3255840 -0.0000000), wk = 0.0031447 k( 203) = ( -0.4117647 0.3376427 -0.0000000), wk = 0.0031447 k( 204) = ( -0.4264706 0.3497014 -0.0000000), wk = 0.0031447 k( 205) = ( -0.4411765 0.3617600 -0.0000000), wk = 0.0031447 k( 206) = ( -0.4558823 0.3738187 -0.0000000), wk = 0.0031447 k( 207) = ( -0.4705882 0.3858774 -0.0000000), wk = 0.0031447 k( 208) = ( -0.4852941 0.3979360 -0.0000000), wk = 0.0031447 k( 209) = ( -0.5000000 0.4099947 -0.0000000), wk = 0.0031447 k( 210) = ( -0.5000000 0.4099947 -0.0000000), wk = 0.0031447 k( 211) = ( -0.4882994 0.4242639 -0.0000000), wk = 0.0031447 k( 212) = ( -0.4765988 0.4385332 -0.0000000), wk = 0.0031447 k( 213) = ( -0.4648981 0.4528024 -0.0000000), wk = 0.0031447 k( 214) = ( -0.4531975 0.4670716 -0.0000000), wk = 0.0031447 k( 215) = ( -0.4414969 0.4813409 -0.0000000), wk = 0.0031447 k( 216) = ( -0.4297963 0.4956101 -0.0000000), wk = 0.0031447 k( 217) = ( -0.4180957 0.5098793 -0.0000000), wk = 0.0031447 k( 218) = ( -0.4180957 0.5098793 -0.0000000), wk = 0.0031447 k( 219) = ( -0.4180957 0.5098793 0.0188520), wk = 0.0031447 k( 220) = ( -0.4180957 0.5098793 0.0377040), wk = 0.0031447 k( 221) = ( -0.4180957 0.5098793 0.0565560), wk = 0.0031447 k( 222) = ( -0.4180957 0.5098793 0.0754081), wk = 0.0031447 k( 223) = ( -0.4180957 0.5098793 0.0942601), wk = 0.0031447 k( 224) = ( -0.4180957 0.5098793 0.1131121), wk = 0.0031447 k( 225) = ( -0.4180957 0.5098793 0.1319641), wk = 0.0031447 k( 226) = ( -0.4180957 0.5098793 0.1508161), wk = 0.0031447 k( 227) = ( -0.4180957 0.5098793 0.1696681), wk = 0.0031447 k( 228) = ( -0.4180957 0.5098793 0.1885201), wk = 0.0031447 k( 229) = ( -0.4180957 0.5098793 0.2073722), wk = 0.0031447 k( 230) = ( -0.4180957 0.5098793 0.2262242), wk = 0.0031447 k( 231) = ( -0.4180957 0.5098793 0.2450762), wk = 0.0031447 k( 232) = ( -0.4180957 0.5098793 0.2639282), wk = 0.0031447 k( 233) = ( -0.4180957 0.5098793 0.2827802), wk = 0.0031447 k( 234) = ( -0.4180957 0.5098793 0.3016322), wk = 0.0031447 k( 235) = ( -0.4180957 0.5098793 0.3204843), wk = 0.0031447 k( 236) = ( -0.4180957 0.5098793 0.3393363), wk = 0.0031447 k( 237) = ( -0.4180957 0.5098793 0.3581883), wk = 0.0031447 k( 238) = ( -0.4180957 0.5098793 0.3770403), wk = 0.0031447 k( 239) = ( -0.4180957 0.5098793 0.3958923), wk = 0.0031447 k( 240) = ( -0.4180957 0.5098793 0.4147443), wk = 0.0031447 k( 241) = ( -0.4180957 0.5098793 0.4335963), wk = 0.0031447 k( 242) = ( -0.4180957 0.5098793 0.4524484), wk = 0.0031447 k( 243) = ( -0.4180957 0.5098793 0.4713004), wk = 0.0031447 k( 244) = ( -0.4180957 0.5098793 0.4901524), wk = 0.0031447 k( 245) = ( -0.4180957 0.5098793 0.5090044), wk = 0.0031447 k( 246) = ( -0.4180957 0.5098793 0.5278564), wk = 0.0031447 k( 247) = ( -0.4180957 0.5098793 0.5278564), wk = 0.0031447 k( 248) = ( -0.4297963 0.4956101 0.5278564), wk = 0.0031447 k( 249) = ( -0.4414969 0.4813409 0.5278564), wk = 0.0031447 k( 250) = ( -0.4531975 0.4670716 0.5278564), wk = 0.0031447 k( 251) = ( -0.4648981 0.4528024 0.5278564), wk = 0.0031447 k( 252) = ( -0.4765988 0.4385332 0.5278564), wk = 0.0031447 k( 253) = ( -0.4882994 0.4242639 0.5278564), wk = 0.0031447 k( 254) = ( -0.5000000 0.4099947 0.5278564), wk = 0.0031447 k( 255) = ( -0.5000000 0.4099947 0.5278564), wk = 0.0031447 k( 256) = ( -0.5000000 0.4099947 0.5090044), wk = 0.0031447 k( 257) = ( -0.5000000 0.4099947 0.4901524), wk = 0.0031447 k( 258) = ( -0.5000000 0.4099947 0.4713004), wk = 0.0031447 k( 259) = ( -0.5000000 0.4099947 0.4524484), wk = 0.0031447 k( 260) = ( -0.5000000 0.4099947 0.4335963), wk = 0.0031447 k( 261) = ( -0.5000000 0.4099947 0.4147443), wk = 0.0031447 k( 262) = ( -0.5000000 0.4099947 0.3958923), wk = 0.0031447 k( 263) = ( -0.5000000 0.4099947 0.3770403), wk = 0.0031447 k( 264) = ( -0.5000000 0.4099947 0.3581883), wk = 0.0031447 k( 265) = ( -0.5000000 0.4099947 0.3393363), wk = 0.0031447 k( 266) = ( -0.5000000 0.4099947 0.3204843), wk = 0.0031447 k( 267) = ( -0.5000000 0.4099947 0.3016322), wk = 0.0031447 k( 268) = ( -0.5000000 0.4099947 0.2827802), wk = 0.0031447 k( 269) = ( -0.5000000 0.4099947 0.2639282), wk = 0.0031447 k( 270) = ( -0.5000000 0.4099947 0.2450762), wk = 0.0031447 k( 271) = ( -0.5000000 0.4099947 0.2262242), wk = 0.0031447 k( 272) = ( -0.5000000 0.4099947 0.2073722), wk = 0.0031447 k( 273) = ( -0.5000000 0.4099947 0.1885201), wk = 0.0031447 k( 274) = ( -0.5000000 0.4099947 0.1696681), wk = 0.0031447 k( 275) = ( -0.5000000 0.4099947 0.1508161), wk = 0.0031447 k( 276) = ( -0.5000000 0.4099947 0.1319641), wk = 0.0031447 k( 277) = ( -0.5000000 0.4099947 0.1131121), wk = 0.0031447 k( 278) = ( -0.5000000 0.4099947 0.0942601), wk = 0.0031447 k( 279) = ( -0.5000000 0.4099947 0.0754081), wk = 0.0031447 k( 280) = ( -0.5000000 0.4099947 0.0565560), wk = 0.0031447 k( 281) = ( -0.5000000 0.4099947 0.0377040), wk = 0.0031447 k( 282) = ( -0.5000000 0.4099947 0.0188520), wk = 0.0031447 k( 283) = ( -0.5000000 0.4099947 -0.0000000), wk = 0.0031447 k( 284) = ( 0.0000000 0.0000000 0.5278564), wk = 0.0031447 k( 285) = ( -0.0147059 0.0120587 0.5278564), wk = 0.0031447 k( 286) = ( -0.0294118 0.0241173 0.5278564), wk = 0.0031447 k( 287) = ( -0.0441177 0.0361760 0.5278564), wk = 0.0031447 k( 288) = ( -0.0588235 0.0482347 0.5278564), wk = 0.0031447 k( 289) = ( -0.0735294 0.0602933 0.5278564), wk = 0.0031447 k( 290) = ( -0.0882353 0.0723520 0.5278564), wk = 0.0031447 k( 291) = ( -0.1029412 0.0844107 0.5278564), wk = 0.0031447 k( 292) = ( -0.1176471 0.0964693 0.5278564), wk = 0.0031447 k( 293) = ( -0.1323529 0.1085280 0.5278564), wk = 0.0031447 k( 294) = ( -0.1470588 0.1205867 0.5278564), wk = 0.0031447 k( 295) = ( -0.1617647 0.1326454 0.5278564), wk = 0.0031447 k( 296) = ( -0.1764706 0.1447040 0.5278564), wk = 0.0031447 k( 297) = ( -0.1911765 0.1567627 0.5278564), wk = 0.0031447 k( 298) = ( -0.2058823 0.1688213 0.5278564), wk = 0.0031447 k( 299) = ( -0.2205882 0.1808800 0.5278564), wk = 0.0031447 k( 300) = ( -0.2352941 0.1929387 0.5278564), wk = 0.0031447 k( 301) = ( -0.2500000 0.2049974 0.5278564), wk = 0.0031447 k( 302) = ( -0.2647059 0.2170560 0.5278564), wk = 0.0031447 k( 303) = ( -0.2794118 0.2291147 0.5278564), wk = 0.0031447 k( 304) = ( -0.2941177 0.2411734 0.5278564), wk = 0.0031447 k( 305) = ( -0.3088235 0.2532320 0.5278564), wk = 0.0031447 k( 306) = ( -0.3235294 0.2652907 0.5278564), wk = 0.0031447 k( 307) = ( -0.3382353 0.2773494 0.5278564), wk = 0.0031447 k( 308) = ( -0.3529412 0.2894080 0.5278564), wk = 0.0031447 k( 309) = ( -0.3676471 0.3014667 0.5278564), wk = 0.0031447 k( 310) = ( -0.3823529 0.3135254 0.5278564), wk = 0.0031447 k( 311) = ( -0.3970588 0.3255840 0.5278564), wk = 0.0031447 k( 312) = ( -0.4117647 0.3376427 0.5278564), wk = 0.0031447 k( 313) = ( -0.4264706 0.3497014 0.5278564), wk = 0.0031447 k( 314) = ( -0.4411765 0.3617600 0.5278564), wk = 0.0031447 k( 315) = ( -0.4558823 0.3738187 0.5278564), wk = 0.0031447 k( 316) = ( -0.4705882 0.3858774 0.5278564), wk = 0.0031447 k( 317) = ( -0.4852941 0.3979360 0.5278564), wk = 0.0031447 k( 318) = ( -0.5000000 0.4099947 0.5278564), wk = 0.0031447 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031447 k( 2) = ( 0.0122969 0.0122969 -0.0000000), wk = 0.0031447 k( 3) = ( 0.0245939 0.0245939 -0.0000000), wk = 0.0031447 k( 4) = ( 0.0368908 0.0368908 0.0000000), wk = 0.0031447 k( 5) = ( 0.0491877 0.0491877 0.0000000), wk = 0.0031447 k( 6) = ( 0.0614847 0.0614847 0.0000000), wk = 0.0031447 k( 7) = ( 0.0737816 0.0737816 0.0000000), wk = 0.0031447 k( 8) = ( 0.0860785 0.0860785 -0.0000000), wk = 0.0031447 k( 9) = ( 0.0983755 0.0983754 -0.0000000), wk = 0.0031447 k( 10) = ( 0.1106724 0.1106724 -0.0000000), wk = 0.0031447 k( 11) = ( 0.1229693 0.1229693 0.0000000), wk = 0.0031447 k( 12) = ( 0.1352662 0.1352662 -0.0000000), wk = 0.0031447 k( 13) = ( 0.1475632 0.1475632 0.0000000), wk = 0.0031447 k( 14) = ( 0.1598601 0.1598601 0.0000000), wk = 0.0031447 k( 15) = ( 0.1721570 0.1721570 -0.0000000), wk = 0.0031447 k( 16) = ( 0.1844540 0.1844540 0.0000000), wk = 0.0031447 k( 17) = ( 0.1967509 0.1967509 -0.0000000), wk = 0.0031447 k( 18) = ( 0.2090478 0.2090478 -0.0000000), wk = 0.0031447 k( 19) = ( 0.2213448 0.2213448 -0.0000000), wk = 0.0031447 k( 20) = ( 0.2336417 0.2336417 -0.0000000), wk = 0.0031447 k( 21) = ( 0.2459386 0.2459386 0.0000000), wk = 0.0031447 k( 22) = ( 0.2582356 0.2582356 0.0000000), wk = 0.0031447 k( 23) = ( 0.2705325 0.2705325 -0.0000000), wk = 0.0031447 k( 24) = ( 0.2828294 0.2828294 0.0000000), wk = 0.0031447 k( 25) = ( 0.2951263 0.2951263 0.0000000), wk = 0.0031447 k( 26) = ( 0.3074233 0.3074233 -0.0000000), wk = 0.0031447 k( 27) = ( 0.3197202 0.3197202 0.0000000), wk = 0.0031447 k( 28) = ( 0.3320171 0.3320171 0.0000000), wk = 0.0031447 k( 29) = ( 0.3443141 0.3443141 -0.0000000), wk = 0.0031447 k( 30) = ( 0.3566110 0.3566110 0.0000000), wk = 0.0031447 k( 31) = ( 0.3689079 0.3689079 0.0000000), wk = 0.0031447 k( 32) = ( 0.3812049 0.3812049 -0.0000000), wk = 0.0031447 k( 33) = ( 0.3935018 0.3935018 -0.0000000), wk = 0.0031447 k( 34) = ( 0.4057987 0.4057987 0.0000000), wk = 0.0031447 k( 35) = ( 0.4180957 0.4180957 -0.0000000), wk = 0.0031447 k( 36) = ( 0.4180957 0.4180957 -0.0000000), wk = 0.0031447 k( 37) = ( 0.3990913 0.4218186 0.0000000), wk = 0.0031447 k( 38) = ( 0.3800870 0.4255415 -0.0000000), wk = 0.0031447 k( 39) = ( 0.3610826 0.4292644 0.0000000), wk = 0.0031447 k( 40) = ( 0.3420783 0.4329874 0.0000000), wk = 0.0031447 k( 41) = ( 0.3230739 0.4367103 0.0000000), wk = 0.0031447 k( 42) = ( 0.3040696 0.4404332 0.0000000), wk = 0.0031447 k( 43) = ( 0.2850652 0.4441561 0.0000000), wk = 0.0031447 k( 44) = ( 0.2660609 0.4478791 -0.0000000), wk = 0.0031447 k( 45) = ( 0.2470565 0.4516020 0.0000000), wk = 0.0031447 k( 46) = ( 0.2280522 0.4553249 0.0000000), wk = 0.0031447 k( 47) = ( 0.2090478 0.4590478 0.0000000), wk = 0.0031447 k( 48) = ( 0.1900435 0.4627708 0.0000000), wk = 0.0031447 k( 49) = ( 0.1710391 0.4664937 0.0000000), wk = 0.0031447 k( 50) = ( 0.1520348 0.4702166 0.0000000), wk = 0.0031447 k( 51) = ( 0.1330304 0.4739395 0.0000000), wk = 0.0031447 k( 52) = ( 0.1140261 0.4776625 0.0000000), wk = 0.0031447 k( 53) = ( 0.0950217 0.4813854 0.0000000), wk = 0.0031447 k( 54) = ( 0.0760174 0.4851083 0.0000000), wk = 0.0031447 k( 55) = ( 0.0570131 0.4888312 -0.0000000), wk = 0.0031447 k( 56) = ( 0.0380087 0.4925542 -0.0000000), wk = 0.0031447 k( 57) = ( 0.0190043 0.4962771 0.0000000), wk = 0.0031447 k( 58) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0031447 k( 59) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0031447 k( 60) = ( 0.0000000 0.5000000 0.0178571), wk = 0.0031447 k( 61) = ( 0.0000000 0.5000000 0.0357143), wk = 0.0031447 k( 62) = ( 0.0000000 0.5000000 0.0535714), wk = 0.0031447 k( 63) = ( 0.0000000 0.5000000 0.0714286), wk = 0.0031447 k( 64) = ( 0.0000000 0.5000000 0.0892857), wk = 0.0031447 k( 65) = ( 0.0000000 0.5000000 0.1071429), wk = 0.0031447 k( 66) = ( 0.0000000 0.5000000 0.1250000), wk = 0.0031447 k( 67) = ( 0.0000000 0.5000000 0.1428571), wk = 0.0031447 k( 68) = ( 0.0000000 0.5000000 0.1607143), wk = 0.0031447 k( 69) = ( 0.0000000 0.5000000 0.1785714), wk = 0.0031447 k( 70) = ( 0.0000000 0.5000000 0.1964286), wk = 0.0031447 k( 71) = ( 0.0000000 0.5000000 0.2142857), wk = 0.0031447 k( 72) = ( 0.0000000 0.5000000 0.2321429), wk = 0.0031447 k( 73) = ( 0.0000000 0.5000000 0.2500000), wk = 0.0031447 k( 74) = ( 0.0000000 0.5000000 0.2678571), wk = 0.0031447 k( 75) = ( 0.0000000 0.5000000 0.2857143), wk = 0.0031447 k( 76) = ( 0.0000000 0.5000000 0.3035714), wk = 0.0031447 k( 77) = ( 0.0000000 0.5000000 0.3214286), wk = 0.0031447 k( 78) = ( 0.0000000 0.5000000 0.3392857), wk = 0.0031447 k( 79) = ( 0.0000000 0.5000000 0.3571429), wk = 0.0031447 k( 80) = ( 0.0000000 0.5000000 0.3750000), wk = 0.0031447 k( 81) = ( 0.0000000 0.5000000 0.3928571), wk = 0.0031447 k( 82) = ( 0.0000000 0.5000000 0.4107143), wk = 0.0031447 k( 83) = ( 0.0000000 0.5000000 0.4285714), wk = 0.0031447 k( 84) = ( 0.0000000 0.5000000 0.4464286), wk = 0.0031447 k( 85) = ( 0.0000000 0.5000000 0.4642857), wk = 0.0031447 k( 86) = ( 0.0000000 0.5000000 0.4821429), wk = 0.0031447 k( 87) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0031447 k( 88) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0031447 k( 89) = ( 0.0190043 0.4962771 0.5000000), wk = 0.0031447 k( 90) = ( 0.0380087 0.4925542 0.5000000), wk = 0.0031447 k( 91) = ( 0.0570131 0.4888312 0.5000000), wk = 0.0031447 k( 92) = ( 0.0760174 0.4851083 0.5000000), wk = 0.0031447 k( 93) = ( 0.0950217 0.4813854 0.5000000), wk = 0.0031447 k( 94) = ( 0.1140261 0.4776625 0.5000000), wk = 0.0031447 k( 95) = ( 0.1330304 0.4739395 0.5000000), wk = 0.0031447 k( 96) = ( 0.1520348 0.4702166 0.5000000), wk = 0.0031447 k( 97) = ( 0.1710391 0.4664937 0.5000000), wk = 0.0031447 k( 98) = ( 0.1900435 0.4627708 0.5000000), wk = 0.0031447 k( 99) = ( 0.2090478 0.4590478 0.5000000), wk = 0.0031447 k( 100) = ( 0.2280522 0.4553249 0.5000000), wk = 0.0031447 k( 101) = ( 0.2470565 0.4516020 0.5000000), wk = 0.0031447 k( 102) = ( 0.2660609 0.4478791 0.5000000), wk = 0.0031447 k( 103) = ( 0.2850652 0.4441561 0.5000000), wk = 0.0031447 k( 104) = ( 0.3040696 0.4404332 0.5000000), wk = 0.0031447 k( 105) = ( 0.3230739 0.4367103 0.5000000), wk = 0.0031447 k( 106) = ( 0.3420783 0.4329874 0.5000000), wk = 0.0031447 k( 107) = ( 0.3610826 0.4292644 0.5000000), wk = 0.0031447 k( 108) = ( 0.3800870 0.4255415 0.5000000), wk = 0.0031447 k( 109) = ( 0.3990913 0.4218186 0.5000000), wk = 0.0031447 k( 110) = ( 0.4180957 0.4180957 0.5000000), wk = 0.0031447 k( 111) = ( 0.4180957 0.4180957 0.5000000), wk = 0.0031447 k( 112) = ( 0.4057987 0.4057987 0.5000000), wk = 0.0031447 k( 113) = ( 0.3935018 0.3935018 0.5000000), wk = 0.0031447 k( 114) = ( 0.3812049 0.3812049 0.5000000), wk = 0.0031447 k( 115) = ( 0.3689079 0.3689079 0.5000000), wk = 0.0031447 k( 116) = ( 0.3566110 0.3566110 0.5000000), wk = 0.0031447 k( 117) = ( 0.3443141 0.3443141 0.5000000), wk = 0.0031447 k( 118) = ( 0.3320171 0.3320171 0.5000000), wk = 0.0031447 k( 119) = ( 0.3197202 0.3197202 0.5000000), wk = 0.0031447 k( 120) = ( 0.3074233 0.3074233 0.5000000), wk = 0.0031447 k( 121) = ( 0.2951263 0.2951263 0.5000000), wk = 0.0031447 k( 122) = ( 0.2828294 0.2828294 0.5000000), wk = 0.0031447 k( 123) = ( 0.2705325 0.2705325 0.5000000), wk = 0.0031447 k( 124) = ( 0.2582356 0.2582356 0.5000000), wk = 0.0031447 k( 125) = ( 0.2459386 0.2459386 0.5000000), wk = 0.0031447 k( 126) = ( 0.2336417 0.2336417 0.5000000), wk = 0.0031447 k( 127) = ( 0.2213448 0.2213448 0.5000000), wk = 0.0031447 k( 128) = ( 0.2090478 0.2090478 0.5000000), wk = 0.0031447 k( 129) = ( 0.1967509 0.1967509 0.5000000), wk = 0.0031447 k( 130) = ( 0.1844540 0.1844540 0.5000000), wk = 0.0031447 k( 131) = ( 0.1721570 0.1721570 0.5000000), wk = 0.0031447 k( 132) = ( 0.1598601 0.1598601 0.5000000), wk = 0.0031447 k( 133) = ( 0.1475632 0.1475632 0.5000000), wk = 0.0031447 k( 134) = ( 0.1352662 0.1352662 0.5000000), wk = 0.0031447 k( 135) = ( 0.1229693 0.1229693 0.5000000), wk = 0.0031447 k( 136) = ( 0.1106724 0.1106724 0.5000000), wk = 0.0031447 k( 137) = ( 0.0983755 0.0983754 0.5000000), wk = 0.0031447 k( 138) = ( 0.0860785 0.0860785 0.5000000), wk = 0.0031447 k( 139) = ( 0.0737816 0.0737816 0.5000000), wk = 0.0031447 k( 140) = ( 0.0614847 0.0614847 0.5000000), wk = 0.0031447 k( 141) = ( 0.0491877 0.0491877 0.5000000), wk = 0.0031447 k( 142) = ( 0.0368908 0.0368908 0.5000000), wk = 0.0031447 k( 143) = ( 0.0245939 0.0245939 0.5000000), wk = 0.0031447 k( 144) = ( 0.0122969 0.0122969 0.5000000), wk = 0.0031447 k( 145) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0031447 k( 146) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0031447 k( 147) = ( 0.0000000 0.0000000 0.4821429), wk = 0.0031447 k( 148) = ( 0.0000000 0.0000000 0.4642857), wk = 0.0031447 k( 149) = ( 0.0000000 0.0000000 0.4464286), wk = 0.0031447 k( 150) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0031447 k( 151) = ( 0.0000000 0.0000000 0.4107143), wk = 0.0031447 k( 152) = ( 0.0000000 0.0000000 0.3928571), wk = 0.0031447 k( 153) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0031447 k( 154) = ( 0.0000000 0.0000000 0.3571429), wk = 0.0031447 k( 155) = ( 0.0000000 0.0000000 0.3392857), wk = 0.0031447 k( 156) = ( 0.0000000 0.0000000 0.3214286), wk = 0.0031447 k( 157) = ( 0.0000000 0.0000000 0.3035714), wk = 0.0031447 k( 158) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0031447 k( 159) = ( 0.0000000 0.0000000 0.2678571), wk = 0.0031447 k( 160) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0031447 k( 161) = ( 0.0000000 0.0000000 0.2321429), wk = 0.0031447 k( 162) = ( 0.0000000 0.0000000 0.2142857), wk = 0.0031447 k( 163) = ( 0.0000000 0.0000000 0.1964286), wk = 0.0031447 k( 164) = ( 0.0000000 0.0000000 0.1785714), wk = 0.0031447 k( 165) = ( 0.0000000 0.0000000 0.1607143), wk = 0.0031447 k( 166) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0031447 k( 167) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0031447 k( 168) = ( 0.0000000 0.0000000 0.1071429), wk = 0.0031447 k( 169) = ( 0.0000000 0.0000000 0.0892857), wk = 0.0031447 k( 170) = ( 0.0000000 0.0000000 0.0714286), wk = 0.0031447 k( 171) = ( 0.0000000 0.0000000 0.0535714), wk = 0.0031447 k( 172) = ( 0.0000000 0.0000000 0.0357143), wk = 0.0031447 k( 173) = ( 0.0000000 0.0000000 0.0178571), wk = 0.0031447 k( 174) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031447 k( 175) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031447 k( 176) = ( -0.0147059 0.0147059 0.0000000), wk = 0.0031447 k( 177) = ( -0.0294118 0.0294118 0.0000000), wk = 0.0031447 k( 178) = ( -0.0441177 0.0441177 0.0000000), wk = 0.0031447 k( 179) = ( -0.0588235 0.0588235 0.0000000), wk = 0.0031447 k( 180) = ( -0.0735294 0.0735294 0.0000000), wk = 0.0031447 k( 181) = ( -0.0882353 0.0882353 0.0000000), wk = 0.0031447 k( 182) = ( -0.1029412 0.1029412 0.0000000), wk = 0.0031447 k( 183) = ( -0.1176471 0.1176471 0.0000000), wk = 0.0031447 k( 184) = ( -0.1323529 0.1323529 0.0000000), wk = 0.0031447 k( 185) = ( -0.1470588 0.1470588 0.0000000), wk = 0.0031447 k( 186) = ( -0.1617647 0.1617647 0.0000000), wk = 0.0031447 k( 187) = ( -0.1764706 0.1764706 0.0000000), wk = 0.0031447 k( 188) = ( -0.1911765 0.1911765 -0.0000000), wk = 0.0031447 k( 189) = ( -0.2058823 0.2058823 0.0000000), wk = 0.0031447 k( 190) = ( -0.2205882 0.2205882 0.0000000), wk = 0.0031447 k( 191) = ( -0.2352941 0.2352941 0.0000000), wk = 0.0031447 k( 192) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0031447 k( 193) = ( -0.2647059 0.2647059 0.0000000), wk = 0.0031447 k( 194) = ( -0.2794118 0.2794118 0.0000000), wk = 0.0031447 k( 195) = ( -0.2941177 0.2941177 0.0000000), wk = 0.0031447 k( 196) = ( -0.3088235 0.3088235 0.0000000), wk = 0.0031447 k( 197) = ( -0.3235294 0.3235294 -0.0000000), wk = 0.0031447 k( 198) = ( -0.3382353 0.3382353 -0.0000000), wk = 0.0031447 k( 199) = ( -0.3529412 0.3529412 0.0000000), wk = 0.0031447 k( 200) = ( -0.3676471 0.3676471 0.0000000), wk = 0.0031447 k( 201) = ( -0.3823529 0.3823529 -0.0000000), wk = 0.0031447 k( 202) = ( -0.3970588 0.3970588 0.0000000), wk = 0.0031447 k( 203) = ( -0.4117647 0.4117647 0.0000000), wk = 0.0031447 k( 204) = ( -0.4264706 0.4264706 0.0000000), wk = 0.0031447 k( 205) = ( -0.4411765 0.4411765 -0.0000000), wk = 0.0031447 k( 206) = ( -0.4558823 0.4558823 -0.0000000), wk = 0.0031447 k( 207) = ( -0.4705882 0.4705882 0.0000000), wk = 0.0031447 k( 208) = ( -0.4852941 0.4852941 0.0000000), wk = 0.0031447 k( 209) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0031447 k( 210) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0031447 k( 211) = ( -0.4882994 0.5117006 -0.0000000), wk = 0.0031447 k( 212) = ( -0.4765988 0.5234012 0.0000000), wk = 0.0031447 k( 213) = ( -0.4648981 0.5351019 -0.0000000), wk = 0.0031447 k( 214) = ( -0.4531975 0.5468025 0.0000000), wk = 0.0031447 k( 215) = ( -0.4414969 0.5585031 -0.0000000), wk = 0.0031447 k( 216) = ( -0.4297963 0.5702037 0.0000000), wk = 0.0031447 k( 217) = ( -0.4180957 0.5819043 -0.0000000), wk = 0.0031447 k( 218) = ( -0.4180957 0.5819043 -0.0000000), wk = 0.0031447 k( 219) = ( -0.4180957 0.5819043 0.0178571), wk = 0.0031447 k( 220) = ( -0.4180957 0.5819043 0.0357143), wk = 0.0031447 k( 221) = ( -0.4180957 0.5819043 0.0535714), wk = 0.0031447 k( 222) = ( -0.4180957 0.5819043 0.0714286), wk = 0.0031447 k( 223) = ( -0.4180957 0.5819043 0.0892857), wk = 0.0031447 k( 224) = ( -0.4180957 0.5819043 0.1071429), wk = 0.0031447 k( 225) = ( -0.4180957 0.5819043 0.1250000), wk = 0.0031447 k( 226) = ( -0.4180957 0.5819043 0.1428571), wk = 0.0031447 k( 227) = ( -0.4180957 0.5819043 0.1607143), wk = 0.0031447 k( 228) = ( -0.4180957 0.5819043 0.1785714), wk = 0.0031447 k( 229) = ( -0.4180957 0.5819043 0.1964286), wk = 0.0031447 k( 230) = ( -0.4180957 0.5819043 0.2142857), wk = 0.0031447 k( 231) = ( -0.4180957 0.5819043 0.2321429), wk = 0.0031447 k( 232) = ( -0.4180957 0.5819043 0.2500000), wk = 0.0031447 k( 233) = ( -0.4180957 0.5819043 0.2678571), wk = 0.0031447 k( 234) = ( -0.4180957 0.5819043 0.2857143), wk = 0.0031447 k( 235) = ( -0.4180957 0.5819043 0.3035714), wk = 0.0031447 k( 236) = ( -0.4180957 0.5819043 0.3214286), wk = 0.0031447 k( 237) = ( -0.4180957 0.5819043 0.3392857), wk = 0.0031447 k( 238) = ( -0.4180957 0.5819043 0.3571429), wk = 0.0031447 k( 239) = ( -0.4180957 0.5819043 0.3750000), wk = 0.0031447 k( 240) = ( -0.4180957 0.5819043 0.3928571), wk = 0.0031447 k( 241) = ( -0.4180957 0.5819043 0.4107143), wk = 0.0031447 k( 242) = ( -0.4180957 0.5819043 0.4285714), wk = 0.0031447 k( 243) = ( -0.4180957 0.5819043 0.4464286), wk = 0.0031447 k( 244) = ( -0.4180957 0.5819043 0.4642857), wk = 0.0031447 k( 245) = ( -0.4180957 0.5819043 0.4821429), wk = 0.0031447 k( 246) = ( -0.4180957 0.5819043 0.5000000), wk = 0.0031447 k( 247) = ( -0.4180957 0.5819043 0.5000000), wk = 0.0031447 k( 248) = ( -0.4297963 0.5702037 0.5000000), wk = 0.0031447 k( 249) = ( -0.4414969 0.5585031 0.5000000), wk = 0.0031447 k( 250) = ( -0.4531975 0.5468025 0.5000000), wk = 0.0031447 k( 251) = ( -0.4648981 0.5351019 0.5000000), wk = 0.0031447 k( 252) = ( -0.4765988 0.5234012 0.5000000), wk = 0.0031447 k( 253) = ( -0.4882994 0.5117006 0.5000000), wk = 0.0031447 k( 254) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0031447 k( 255) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0031447 k( 256) = ( -0.5000000 0.5000000 0.4821429), wk = 0.0031447 k( 257) = ( -0.5000000 0.5000000 0.4642857), wk = 0.0031447 k( 258) = ( -0.5000000 0.5000000 0.4464286), wk = 0.0031447 k( 259) = ( -0.5000000 0.5000000 0.4285714), wk = 0.0031447 k( 260) = ( -0.5000000 0.5000000 0.4107143), wk = 0.0031447 k( 261) = ( -0.5000000 0.5000000 0.3928571), wk = 0.0031447 k( 262) = ( -0.5000000 0.5000000 0.3750000), wk = 0.0031447 k( 263) = ( -0.5000000 0.5000000 0.3571429), wk = 0.0031447 k( 264) = ( -0.5000000 0.5000000 0.3392857), wk = 0.0031447 k( 265) = ( -0.5000000 0.5000000 0.3214286), wk = 0.0031447 k( 266) = ( -0.5000000 0.5000000 0.3035714), wk = 0.0031447 k( 267) = ( -0.5000000 0.5000000 0.2857143), wk = 0.0031447 k( 268) = ( -0.5000000 0.5000000 0.2678571), wk = 0.0031447 k( 269) = ( -0.5000000 0.5000000 0.2500000), wk = 0.0031447 k( 270) = ( -0.5000000 0.5000000 0.2321429), wk = 0.0031447 k( 271) = ( -0.5000000 0.5000000 0.2142857), wk = 0.0031447 k( 272) = ( -0.5000000 0.5000000 0.1964286), wk = 0.0031447 k( 273) = ( -0.5000000 0.5000000 0.1785714), wk = 0.0031447 k( 274) = ( -0.5000000 0.5000000 0.1607143), wk = 0.0031447 k( 275) = ( -0.5000000 0.5000000 0.1428571), wk = 0.0031447 k( 276) = ( -0.5000000 0.5000000 0.1250000), wk = 0.0031447 k( 277) = ( -0.5000000 0.5000000 0.1071429), wk = 0.0031447 k( 278) = ( -0.5000000 0.5000000 0.0892857), wk = 0.0031447 k( 279) = ( -0.5000000 0.5000000 0.0714286), wk = 0.0031447 k( 280) = ( -0.5000000 0.5000000 0.0535714), wk = 0.0031447 k( 281) = ( -0.5000000 0.5000000 0.0357143), wk = 0.0031447 k( 282) = ( -0.5000000 0.5000000 0.0178571), wk = 0.0031447 k( 283) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0031447 k( 284) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0031447 k( 285) = ( -0.0147059 0.0147059 0.5000000), wk = 0.0031447 k( 286) = ( -0.0294118 0.0294118 0.5000000), wk = 0.0031447 k( 287) = ( -0.0441177 0.0441177 0.5000000), wk = 0.0031447 k( 288) = ( -0.0588235 0.0588235 0.5000000), wk = 0.0031447 k( 289) = ( -0.0735294 0.0735294 0.5000000), wk = 0.0031447 k( 290) = ( -0.0882353 0.0882353 0.5000000), wk = 0.0031447 k( 291) = ( -0.1029412 0.1029412 0.5000000), wk = 0.0031447 k( 292) = ( -0.1176471 0.1176471 0.5000000), wk = 0.0031447 k( 293) = ( -0.1323529 0.1323529 0.5000000), wk = 0.0031447 k( 294) = ( -0.1470588 0.1470588 0.5000000), wk = 0.0031447 k( 295) = ( -0.1617647 0.1617647 0.5000000), wk = 0.0031447 k( 296) = ( -0.1764706 0.1764706 0.5000000), wk = 0.0031447 k( 297) = ( -0.1911765 0.1911765 0.5000000), wk = 0.0031447 k( 298) = ( -0.2058823 0.2058823 0.5000000), wk = 0.0031447 k( 299) = ( -0.2205882 0.2205882 0.5000000), wk = 0.0031447 k( 300) = ( -0.2352941 0.2352941 0.5000000), wk = 0.0031447 k( 301) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0031447 k( 302) = ( -0.2647059 0.2647059 0.5000000), wk = 0.0031447 k( 303) = ( -0.2794118 0.2794118 0.5000000), wk = 0.0031447 k( 304) = ( -0.2941177 0.2941177 0.5000000), wk = 0.0031447 k( 305) = ( -0.3088235 0.3088235 0.5000000), wk = 0.0031447 k( 306) = ( -0.3235294 0.3235294 0.5000000), wk = 0.0031447 k( 307) = ( -0.3382353 0.3382353 0.5000000), wk = 0.0031447 k( 308) = ( -0.3529412 0.3529412 0.5000000), wk = 0.0031447 k( 309) = ( -0.3676471 0.3676471 0.5000000), wk = 0.0031447 k( 310) = ( -0.3823529 0.3823529 0.5000000), wk = 0.0031447 k( 311) = ( -0.3970588 0.3970588 0.5000000), wk = 0.0031447 k( 312) = ( -0.4117647 0.4117647 0.5000000), wk = 0.0031447 k( 313) = ( -0.4264706 0.4264706 0.5000000), wk = 0.0031447 k( 314) = ( -0.4411765 0.4411765 0.5000000), wk = 0.0031447 k( 315) = ( -0.4558823 0.4558823 0.5000000), wk = 0.0031447 k( 316) = ( -0.4705882 0.4705882 0.5000000), wk = 0.0031447 k( 317) = ( -0.4852941 0.4852941 0.5000000), wk = 0.0031447 k( 318) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0031447 Dense grid: 68353 G-vectors FFT dimensions: ( 54, 54, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 356, 32) NL pseudopotentials 0.48 Mb ( 178, 176) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1425) G-vector shells 0.01 Mb ( 734) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.70 Mb ( 356, 128) Each subspace H/S matrix 0.25 Mb ( 128, 128) Each matrix 0.17 Mb ( 176, 2, 32) The potential is recalculated from file : ./LaAl.save/charge-density.dat Starting wfc are 104 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 41.9 secs Computing kpt #: 2 total cpu time spent up to now is 45.1 secs Computing kpt #: 3 total cpu time spent up to now is 48.3 secs Computing kpt #: 4 total cpu time spent up to now is 51.6 secs Computing kpt #: 5 total cpu time spent up to now is 55.0 secs Computing kpt #: 6 total cpu time spent up to now is 58.4 secs Computing kpt #: 7 total cpu time spent up to now is 62.1 secs Computing kpt #: 8 total cpu time spent up to now is 65.6 secs Computing kpt #: 9 total cpu time spent up to now is 69.2 secs Computing kpt #: 10 total cpu time spent up to now is 72.7 secs Computing kpt #: 11 total cpu time spent up to now is 75.9 secs Computing kpt #: 12 total cpu time spent up to now is 79.1 secs Computing kpt #: 13 total cpu time spent up to now is 82.0 secs Computing kpt #: 14 total cpu time spent up to now is 85.0 secs Computing kpt #: 15 total cpu time spent up to now is 88.0 secs Computing kpt #: 16 total cpu time spent up to now is 91.1 secs Computing kpt #: 17 total cpu time spent up to now is 94.2 secs Computing kpt #: 18 total cpu time spent up to now is 97.5 secs Computing kpt #: 19 total cpu time spent up to now is 100.6 secs Computing kpt #: 20 total cpu time spent up to now is 104.1 secs Computing kpt #: 21 total cpu time spent up to now is 107.6 secs Computing kpt #: 22 total cpu time spent up to now is 111.1 secs Computing kpt #: 23 total cpu time spent up to now is 114.8 secs Computing kpt #: 24 total cpu time spent up to now is 118.0 secs Computing kpt #: 25 total cpu time spent up to now is 121.0 secs Computing kpt #: 26 total cpu time spent up to now is 124.0 secs Computing kpt #: 27 total cpu time spent up to now is 126.9 secs Computing kpt #: 28 total cpu time spent up to now is 129.9 secs Computing kpt #: 29 total cpu time spent up to now is 133.2 secs Computing kpt #: 30 total cpu time spent up to now is 136.6 secs Computing kpt #: 31 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 141.1 secs Computing kpt #: 32 total cpu time spent up to now is 144.6 secs Computing kpt #: 33 total cpu time spent up to now is 147.7 secs Computing kpt #: 34 total cpu time spent up to now is 150.8 secs Computing kpt #: 35 total cpu time spent up to now is 153.7 secs Computing kpt #: 36 total cpu time spent up to now is 156.7 secs Computing kpt #: 37 total cpu time spent up to now is 159.7 secs Computing kpt #: 38 total cpu time spent up to now is 162.8 secs Computing kpt #: 39 total cpu time spent up to now is 165.9 secs Computing kpt #: 40 total cpu time spent up to now is 169.3 secs Computing kpt #: 41 total cpu time spent up to now is 172.7 secs Computing kpt #: 42 total cpu time spent up to now is 176.5 secs Computing kpt #: 43 total cpu time spent up to now is 180.4 secs Computing kpt #: 44 total cpu time spent up to now is 184.4 secs Computing kpt #: 45 total cpu time spent up to now is 188.1 secs Computing kpt #: 46 total cpu time spent up to now is 191.7 secs Computing kpt #: 47 total cpu time spent up to now is 195.0 secs Computing kpt #: 48 total cpu time spent up to now is 198.2 secs Computing kpt #: 49 total cpu time spent up to now is 201.3 secs Computing kpt #: 50 total cpu time spent up to now is 204.5 secs Computing kpt #: 51 total cpu time spent up to now is 207.6 secs Computing kpt #: 52 total cpu time spent up to now is 210.5 secs Computing kpt #: 53 total cpu time spent up to now is 213.5 secs Computing kpt #: 54 total cpu time spent up to now is 216.5 secs Computing kpt #: 55 total cpu time spent up to now is 219.5 secs Computing kpt #: 56 total cpu time spent up to now is 222.6 secs Computing kpt #: 57 total cpu time spent up to now is 225.6 secs Computing kpt #: 58 total cpu time spent up to now is 228.6 secs Computing kpt #: 59 total cpu time spent up to now is 231.5 secs Computing kpt #: 60 total cpu time spent up to now is 234.6 secs Computing kpt #: 61 total cpu time spent up to now is 237.7 secs Computing kpt #: 62 total cpu time spent up to now is 240.7 secs Computing kpt #: 63 total cpu time spent up to now is 243.8 secs Computing kpt #: 64 total cpu time spent up to now is 246.8 secs Computing kpt #: 65 total cpu time spent up to now is 250.1 secs Computing kpt #: 66 total cpu time spent up to now is 253.2 secs Computing kpt #: 67 total cpu time spent up to now is 256.7 secs Computing kpt #: 68 total cpu time spent up to now is 260.3 secs Computing kpt #: 69 total cpu time spent up to now is 263.7 secs Computing kpt #: 70 total cpu time spent up to now is 267.1 secs Computing kpt #: 71 total cpu time spent up to now is 270.7 secs Computing kpt #: 72 total cpu time spent up to now is 274.0 secs Computing kpt #: 73 total cpu time spent up to now is 277.1 secs Computing kpt #: 74 total cpu time spent up to now is 280.2 secs Computing kpt #: 75 total cpu time spent up to now is 283.1 secs Computing kpt #: 76 total cpu time spent up to now is 286.0 secs Computing kpt #: 77 total cpu time spent up to now is 288.9 secs Computing kpt #: 78 total cpu time spent up to now is 291.7 secs Computing kpt #: 79 total cpu time spent up to now is 294.5 secs Computing kpt #: 80 total cpu time spent up to now is 297.2 secs Computing kpt #: 81 total cpu time spent up to now is 299.9 secs Computing kpt #: 82 total cpu time spent up to now is 302.7 secs Computing kpt #: 83 total cpu time spent up to now is 305.5 secs Computing kpt #: 84 total cpu time spent up to now is 308.2 secs Computing kpt #: 85 total cpu time spent up to now is 311.0 secs Computing kpt #: 86 total cpu time spent up to now is 313.7 secs Computing kpt #: 87 total cpu time spent up to now is 316.4 secs Computing kpt #: 88 total cpu time spent up to now is 319.1 secs Computing kpt #: 89 total cpu time spent up to now is 322.2 secs Computing kpt #: 90 total cpu time spent up to now is 325.0 secs Computing kpt #: 91 total cpu time spent up to now is 327.9 secs Computing kpt #: 92 total cpu time spent up to now is 330.8 secs Computing kpt #: 93 total cpu time spent up to now is 333.5 secs Computing kpt #: 94 total cpu time spent up to now is 336.2 secs Computing kpt #: 95 total cpu time spent up to now is 339.0 secs Computing kpt #: 96 total cpu time spent up to now is 341.7 secs Computing kpt #: 97 total cpu time spent up to now is 344.5 secs Computing kpt #: 98 total cpu time spent up to now is 347.3 secs Computing kpt #: 99 total cpu time spent up to now is 350.0 secs Computing kpt #: 100 total cpu time spent up to now is 353.0 secs Computing kpt #: 101 total cpu time spent up to now is 356.0 secs Computing kpt #: 102 total cpu time spent up to now is 359.0 secs Computing kpt #: 103 total cpu time spent up to now is 362.2 secs Computing kpt #: 104 total cpu time spent up to now is 365.5 secs Computing kpt #: 105 total cpu time spent up to now is 368.9 secs Computing kpt #: 106 total cpu time spent up to now is 372.4 secs Computing kpt #: 107 total cpu time spent up to now is 376.1 secs Computing kpt #: 108 total cpu time spent up to now is 380.1 secs Computing kpt #: 109 total cpu time spent up to now is 384.4 secs Computing kpt #: 110 total cpu time spent up to now is 388.4 secs Computing kpt #: 111 total cpu time spent up to now is 392.7 secs Computing kpt #: 112 total cpu time spent up to now is 397.1 secs Computing kpt #: 113 total cpu time spent up to now is 401.6 secs Computing kpt #: 114 total cpu time spent up to now is 405.6 secs Computing kpt #: 115 total cpu time spent up to now is 409.6 secs Computing kpt #: 116 total cpu time spent up to now is 413.6 secs Computing kpt #: 117 total cpu time spent up to now is 417.2 secs Computing kpt #: 118 total cpu time spent up to now is 420.7 secs Computing kpt #: 119 total cpu time spent up to now is 424.0 secs Computing kpt #: 120 total cpu time spent up to now is 427.1 secs Computing kpt #: 121 total cpu time spent up to now is 430.2 secs Computing kpt #: 122 total cpu time spent up to now is 433.3 secs Computing kpt #: 123 total cpu time spent up to now is 436.3 secs Computing kpt #: 124 total cpu time spent up to now is 439.3 secs Computing kpt #: 125 total cpu time spent up to now is 442.2 secs Computing kpt #: 126 total cpu time spent up to now is 445.2 secs Computing kpt #: 127 total cpu time spent up to now is 448.2 secs Computing kpt #: 128 total cpu time spent up to now is 451.2 secs Computing kpt #: 129 total cpu time spent up to now is 454.2 secs Computing kpt #: 130 total cpu time spent up to now is 457.2 secs Computing kpt #: 131 total cpu time spent up to now is 460.1 secs Computing kpt #: 132 total cpu time spent up to now is 463.1 secs Computing kpt #: 133 total cpu time spent up to now is 466.1 secs Computing kpt #: 134 total cpu time spent up to now is 469.3 secs Computing kpt #: 135 total cpu time spent up to now is 472.2 secs Computing kpt #: 136 total cpu time spent up to now is 475.2 secs Computing kpt #: 137 total cpu time spent up to now is 478.2 secs Computing kpt #: 138 total cpu time spent up to now is 481.1 secs Computing kpt #: 139 total cpu time spent up to now is 484.0 secs Computing kpt #: 140 total cpu time spent up to now is 486.8 secs Computing kpt #: 141 total cpu time spent up to now is 489.6 secs Computing kpt #: 142 total cpu time spent up to now is 492.3 secs Computing kpt #: 143 total cpu time spent up to now is 495.1 secs Computing kpt #: 144 total cpu time spent up to now is 497.9 secs Computing kpt #: 145 total cpu time spent up to now is 500.6 secs Computing kpt #: 146 total cpu time spent up to now is 503.4 secs Computing kpt #: 147 total cpu time spent up to now is 506.1 secs Computing kpt #: 148 total cpu time spent up to now is 508.8 secs Computing kpt #: 149 total cpu time spent up to now is 511.6 secs Computing kpt #: 150 total cpu time spent up to now is 514.3 secs Computing kpt #: 151 total cpu time spent up to now is 517.0 secs Computing kpt #: 152 total cpu time spent up to now is 519.9 secs Computing kpt #: 153 total cpu time spent up to now is 523.0 secs Computing kpt #: 154 total cpu time spent up to now is 526.0 secs Computing kpt #: 155 total cpu time spent up to now is 529.3 secs Computing kpt #: 156 total cpu time spent up to now is 532.4 secs Computing kpt #: 157 total cpu time spent up to now is 535.8 secs Computing kpt #: 158 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 540.3 secs Computing kpt #: 159 total cpu time spent up to now is 544.3 secs Computing kpt #: 160 total cpu time spent up to now is 548.2 secs Computing kpt #: 161 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 552.7 secs Computing kpt #: 162 total cpu time spent up to now is 556.4 secs Computing kpt #: 163 total cpu time spent up to now is 559.4 secs Computing kpt #: 164 total cpu time spent up to now is 562.5 secs Computing kpt #: 165 total cpu time spent up to now is 565.4 secs Computing kpt #: 166 total cpu time spent up to now is 568.4 secs Computing kpt #: 167 total cpu time spent up to now is 571.3 secs Computing kpt #: 168 total cpu time spent up to now is 574.1 secs Computing kpt #: 169 total cpu time spent up to now is 577.0 secs Computing kpt #: 170 total cpu time spent up to now is 580.0 secs Computing kpt #: 171 total cpu time spent up to now is 583.2 secs Computing kpt #: 172 total cpu time spent up to now is 586.3 secs Computing kpt #: 173 total cpu time spent up to now is 589.2 secs Computing kpt #: 174 total cpu time spent up to now is 592.3 secs Computing kpt #: 175 total cpu time spent up to now is 595.3 secs Computing kpt #: 176 total cpu time spent up to now is 598.2 secs Computing kpt #: 177 total cpu time spent up to now is 601.5 secs Computing kpt #: 178 total cpu time spent up to now is 604.4 secs Computing kpt #: 179 total cpu time spent up to now is 607.5 secs Computing kpt #: 180 total cpu time spent up to now is 610.6 secs Computing kpt #: 181 total cpu time spent up to now is 613.7 secs Computing kpt #: 182 total cpu time spent up to now is 616.6 secs Computing kpt #: 183 total cpu time spent up to now is 619.6 secs Computing kpt #: 184 total cpu time spent up to now is 622.5 secs Computing kpt #: 185 total cpu time spent up to now is 625.3 secs Computing kpt #: 186 total cpu time spent up to now is 628.2 secs Computing kpt #: 187 total cpu time spent up to now is 631.0 secs Computing kpt #: 188 total cpu time spent up to now is 633.7 secs Computing kpt #: 189 total cpu time spent up to now is 636.4 secs Computing kpt #: 190 total cpu time spent up to now is 639.0 secs Computing kpt #: 191 total cpu time spent up to now is 641.7 secs Computing kpt #: 192 total cpu time spent up to now is 644.4 secs Computing kpt #: 193 total cpu time spent up to now is 647.0 secs Computing kpt #: 194 total cpu time spent up to now is 649.8 secs Computing kpt #: 195 total cpu time spent up to now is 652.5 secs Computing kpt #: 196 total cpu time spent up to now is 655.3 secs Computing kpt #: 197 total cpu time spent up to now is 658.1 secs Computing kpt #: 198 total cpu time spent up to now is 661.0 secs Computing kpt #: 199 total cpu time spent up to now is 663.9 secs Computing kpt #: 200 total cpu time spent up to now is 666.9 secs Computing kpt #: 201 total cpu time spent up to now is 670.2 secs Computing kpt #: 202 total cpu time spent up to now is 673.4 secs Computing kpt #: 203 total cpu time spent up to now is 676.6 secs Computing kpt #: 204 total cpu time spent up to now is 679.8 secs Computing kpt #: 205 total cpu time spent up to now is 683.2 secs Computing kpt #: 206 total cpu time spent up to now is 686.7 secs Computing kpt #: 207 total cpu time spent up to now is 690.6 secs Computing kpt #: 208 total cpu time spent up to now is 694.9 secs Computing kpt #: 209 total cpu time spent up to now is 698.3 secs Computing kpt #: 210 total cpu time spent up to now is 701.7 secs Computing kpt #: 211 total cpu time spent up to now is 705.2 secs Computing kpt #: 212 total cpu time spent up to now is 708.6 secs Computing kpt #: 213 total cpu time spent up to now is 711.9 secs Computing kpt #: 214 total cpu time spent up to now is 715.1 secs Computing kpt #: 215 total cpu time spent up to now is 718.2 secs Computing kpt #: 216 total cpu time spent up to now is 721.2 secs Computing kpt #: 217 total cpu time spent up to now is 724.0 secs Computing kpt #: 218 total cpu time spent up to now is 726.9 secs Computing kpt #: 219 total cpu time spent up to now is 729.8 secs Computing kpt #: 220 total cpu time spent up to now is 732.9 secs Computing kpt #: 221 total cpu time spent up to now is 735.9 secs Computing kpt #: 222 total cpu time spent up to now is 739.1 secs Computing kpt #: 223 total cpu time spent up to now is 742.5 secs Computing kpt #: 224 total cpu time spent up to now is 746.1 secs Computing kpt #: 225 total cpu time spent up to now is 750.0 secs Computing kpt #: 226 total cpu time spent up to now is 754.0 secs Computing kpt #: 227 total cpu time spent up to now is 757.9 secs Computing kpt #: 228 total cpu time spent up to now is 761.5 secs Computing kpt #: 229 total cpu time spent up to now is 764.9 secs Computing kpt #: 230 total cpu time spent up to now is 768.0 secs Computing kpt #: 231 total cpu time spent up to now is 771.1 secs Computing kpt #: 232 total cpu time spent up to now is 774.2 secs Computing kpt #: 233 total cpu time spent up to now is 777.2 secs Computing kpt #: 234 total cpu time spent up to now is 780.4 secs Computing kpt #: 235 total cpu time spent up to now is 783.7 secs Computing kpt #: 236 total cpu time spent up to now is 787.1 secs Computing kpt #: 237 total cpu time spent up to now is 790.5 secs Computing kpt #: 238 total cpu time spent up to now is 794.0 secs Computing kpt #: 239 total cpu time spent up to now is 797.5 secs Computing kpt #: 240 total cpu time spent up to now is 801.2 secs Computing kpt #: 241 total cpu time spent up to now is 804.9 secs Computing kpt #: 242 total cpu time spent up to now is 808.7 secs Computing kpt #: 243 total cpu time spent up to now is 812.4 secs Computing kpt #: 244 total cpu time spent up to now is 816.6 secs Computing kpt #: 245 total cpu time spent up to now is 820.9 secs Computing kpt #: 246 total cpu time spent up to now is 825.2 secs Computing kpt #: 247 total cpu time spent up to now is 829.2 secs Computing kpt #: 248 total cpu time spent up to now is 833.3 secs Computing kpt #: 249 total cpu time spent up to now is 837.5 secs Computing kpt #: 250 total cpu time spent up to now is 841.9 secs Computing kpt #: 251 total cpu time spent up to now is 846.4 secs Computing kpt #: 252 total cpu time spent up to now is 850.8 secs Computing kpt #: 253 total cpu time spent up to now is 855.3 secs Computing kpt #: 254 total cpu time spent up to now is 859.8 secs Computing kpt #: 255 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 864.4 secs Computing kpt #: 256 total cpu time spent up to now is 868.7 secs Computing kpt #: 257 total cpu time spent up to now is 872.4 secs Computing kpt #: 258 total cpu time spent up to now is 875.8 secs Computing kpt #: 259 total cpu time spent up to now is 879.1 secs Computing kpt #: 260 total cpu time spent up to now is 882.3 secs Computing kpt #: 261 total cpu time spent up to now is 885.5 secs Computing kpt #: 262 total cpu time spent up to now is 888.6 secs Computing kpt #: 263 total cpu time spent up to now is 891.9 secs Computing kpt #: 264 total cpu time spent up to now is 895.1 secs Computing kpt #: 265 total cpu time spent up to now is 898.5 secs Computing kpt #: 266 total cpu time spent up to now is 901.9 secs Computing kpt #: 267 total cpu time spent up to now is 905.3 secs Computing kpt #: 268 total cpu time spent up to now is 908.7 secs Computing kpt #: 269 total cpu time spent up to now is 912.1 secs Computing kpt #: 270 total cpu time spent up to now is 915.5 secs Computing kpt #: 271 total cpu time spent up to now is 918.6 secs Computing kpt #: 272 total cpu time spent up to now is 921.8 secs Computing kpt #: 273 total cpu time spent up to now is 925.2 secs Computing kpt #: 274 total cpu time spent up to now is 928.7 secs Computing kpt #: 275 total cpu time spent up to now is 932.3 secs Computing kpt #: 276 total cpu time spent up to now is 936.2 secs Computing kpt #: 277 total cpu time spent up to now is 939.9 secs Computing kpt #: 278 total cpu time spent up to now is 943.8 secs Computing kpt #: 279 total cpu time spent up to now is 947.9 secs Computing kpt #: 280 total cpu time spent up to now is 951.6 secs Computing kpt #: 281 total cpu time spent up to now is 955.2 secs Computing kpt #: 282 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 959.6 secs Computing kpt #: 283 total cpu time spent up to now is 963.0 secs Computing kpt #: 284 total cpu time spent up to now is 965.9 secs Computing kpt #: 285 total cpu time spent up to now is 968.9 secs Computing kpt #: 286 total cpu time spent up to now is 971.7 secs Computing kpt #: 287 total cpu time spent up to now is 974.4 secs Computing kpt #: 288 total cpu time spent up to now is 977.1 secs Computing kpt #: 289 total cpu time spent up to now is 979.9 secs Computing kpt #: 290 total cpu time spent up to now is 982.7 secs Computing kpt #: 291 total cpu time spent up to now is 985.4 secs Computing kpt #: 292 total cpu time spent up to now is 988.0 secs Computing kpt #: 293 total cpu time spent up to now is 990.8 secs Computing kpt #: 294 total cpu time spent up to now is 993.4 secs Computing kpt #: 295 total cpu time spent up to now is 996.1 secs Computing kpt #: 296 total cpu time spent up to now is 998.7 secs Computing kpt #: 297 total cpu time spent up to now is 1001.3 secs Computing kpt #: 298 total cpu time spent up to now is 1004.1 secs Computing kpt #: 299 total cpu time spent up to now is 1006.8 secs Computing kpt #: 300 total cpu time spent up to now is 1009.6 secs Computing kpt #: 301 total cpu time spent up to now is 1012.2 secs Computing kpt #: 302 total cpu time spent up to now is 1015.0 secs Computing kpt #: 303 total cpu time spent up to now is 1017.7 secs Computing kpt #: 304 total cpu time spent up to now is 1020.4 secs Computing kpt #: 305 total cpu time spent up to now is 1023.1 secs Computing kpt #: 306 total cpu time spent up to now is 1026.1 secs Computing kpt #: 307 total cpu time spent up to now is 1029.0 secs Computing kpt #: 308 total cpu time spent up to now is 1031.9 secs Computing kpt #: 309 total cpu time spent up to now is 1034.9 secs Computing kpt #: 310 total cpu time spent up to now is 1038.2 secs Computing kpt #: 311 total cpu time spent up to now is 1041.3 secs Computing kpt #: 312 total cpu time spent up to now is 1044.5 secs Computing kpt #: 313 total cpu time spent up to now is 1047.8 secs Computing kpt #: 314 total cpu time spent up to now is 1051.3 secs Computing kpt #: 315 total cpu time spent up to now is 1055.2 secs Computing kpt #: 316 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1059.8 secs Computing kpt #: 317 c_bands: 4 eigenvalues not converged total cpu time spent up to now is 1064.6 secs Computing kpt #: 318 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1069.3 secs ethr = 4.17E-11, avg # of iterations = 58.4 total cpu time spent up to now is 1069.5 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 8509 PWs) bands (ev): -1.6433 -1.6433 0.5700 0.5700 1.4773 1.4773 3.1934 3.1934 3.4172 3.4172 4.0100 4.0100 4.2826 4.2826 4.3295 4.3295 4.5310 4.5310 4.7739 4.7739 4.8658 4.8658 5.1340 5.1340 5.4374 5.4374 6.7693 6.7693 7.1102 7.1102 7.2245 7.2245 k = 0.0123 0.0150-0.0000 ( 8523 PWs) bands (ev): -1.6420 -1.6420 0.5682 0.5682 1.4795 1.4795 3.1903 3.1903 3.4172 3.4172 4.0077 4.0077 4.2813 4.2813 4.3299 4.3299 4.5382 4.5382 4.7707 4.7707 4.8677 4.8677 5.1314 5.1314 5.4434 5.4434 6.7675 6.7675 7.1091 7.1091 7.2233 7.2233 k = 0.0246 0.0300-0.0000 ( 8515 PWs) bands (ev): -1.6381 -1.6381 0.5631 0.5631 1.4859 1.4859 3.1811 3.1811 3.4171 3.4171 4.0015 4.0015 4.2777 4.2777 4.3311 4.3311 4.5591 4.5591 4.7611 4.7611 4.8732 4.8732 5.1237 5.1237 5.4610 5.4610 6.7622 6.7622 7.1055 7.1055 7.2201 7.2201 k = 0.0369 0.0450-0.0000 ( 8523 PWs) bands (ev): -1.6316 -1.6316 0.5546 0.5546 1.4965 1.4965 3.1661 3.1661 3.4168 3.4168 3.9927 3.9927 4.2725 4.2725 4.3330 4.3330 4.5919 4.5919 4.7453 4.7453 4.8823 4.8823 5.1113 5.1113 5.4893 5.4893 6.7539 6.7539 7.0986 7.0986 7.2158 7.2158 k = 0.0492 0.0600-0.0000 ( 8527 PWs) bands (ev): -1.6226 -1.6226 0.5431 0.5431 1.5113 1.5113 3.1454 3.1454 3.4158 3.4158 3.9834 3.9834 4.2665 4.2665 4.3354 4.3354 4.6340 4.6340 4.7235 4.7235 4.8951 4.8951 5.0949 5.0949 5.5270 5.5270 6.7432 6.7432 7.0876 7.0876 7.2109 7.2109 k = 0.0615 0.0750-0.0000 ( 8523 PWs) bands (ev): -1.6111 -1.6111 0.5289 0.5289 1.5302 1.5302 3.1195 3.1195 3.4140 3.4140 3.9750 3.9750 4.2607 4.2607 4.3380 4.3380 4.6796 4.6796 4.6997 4.6997 4.9112 4.9112 5.0753 5.0753 5.5724 5.5724 6.7311 6.7311 7.0720 7.0720 7.2053 7.2053 k = 0.0738 0.0900-0.0000 ( 8519 PWs) bands (ev): -1.5972 -1.5972 0.5123 0.5123 1.5530 1.5530 3.0889 3.0889 3.4109 3.4109 3.9686 3.9686 4.2559 4.2559 4.3400 4.3400 4.6606 4.6606 4.7412 4.7412 4.9305 4.9305 5.0537 5.0537 5.6235 5.6235 6.7185 6.7185 7.0523 7.0523 7.1966 7.1966 k = 0.0861 0.1050-0.0000 ( 8519 PWs) bands (ev): -1.5809 -1.5809 0.4937 0.4937 1.5797 1.5797 3.0542 3.0542 3.4063 3.4063 3.9650 3.9650 4.2527 4.2527 4.3400 4.3400 4.6248 4.6248 4.8001 4.8001 4.9518 4.9518 5.0316 5.0316 5.6781 5.6781 6.7066 6.7066 7.0293 7.0293 7.1797 7.1797 k = 0.0984 0.1200-0.0000 ( 8517 PWs) bands (ev): -1.5625 -1.5625 0.4735 0.4735 1.6101 1.6101 3.0162 3.0162 3.4001 3.4001 3.9645 3.9645 4.2512 4.2512 4.3354 4.3354 4.5883 4.5883 4.8622 4.8622 4.9688 4.9688 5.0158 5.0158 5.7340 5.7340 6.6969 6.6969 7.0038 7.0038 7.1491 7.1491 k = 0.1107 0.1350-0.0000 ( 8509 PWs) bands (ev): -1.5421 -1.5421 0.4523 0.4523 1.6442 1.6442 2.9753 2.9753 3.3924 3.3924 3.9672 3.9672 4.2512 4.2512 4.3221 4.3221 4.5561 4.5561 4.9259 4.9259 4.9613 4.9613 5.0269 5.0269 5.7889 5.7889 6.6907 6.6907 6.9767 6.9767 7.1070 7.1070 k = 0.1230 0.1500-0.0000 ( 8501 PWs) bands (ev): -1.5197 -1.5197 0.4304 0.4304 1.6816 1.6816 2.9324 2.9324 3.3834 3.3834 3.9731 3.9731 4.2518 4.2518 4.2961 4.2961 4.5337 4.5337 4.9375 4.9375 4.9903 4.9903 5.0568 5.0568 5.8401 5.8401 6.6898 6.6898 6.9486 6.9486 7.0592 7.0592 k = 0.1353 0.1650-0.0000 ( 8511 PWs) bands (ev): -1.4957 -1.4957 0.4082 0.4082 1.7224 1.7224 2.8879 2.8879 3.3733 3.3733 3.9818 3.9818 4.2448 4.2448 4.2631 4.2631 4.5237 4.5237 4.9100 4.9100 5.0543 5.0543 5.0932 5.0932 5.8854 5.8854 6.6955 6.6955 6.9200 6.9200 7.0096 7.0096 k = 0.1476 0.1800-0.0000 ( 8535 PWs) bands (ev): -1.4701 -1.4701 0.3862 0.3862 1.7662 1.7662 2.8425 2.8425 3.3626 3.3626 3.9930 3.9930 4.1964 4.1964 4.2590 4.2590 4.5245 4.5245 4.8812 4.8812 5.1170 5.1170 5.1338 5.1338 5.9227 5.9227 6.7086 6.7086 6.8910 6.8910 6.9609 6.9609 k = 0.1599 0.1950-0.0000 ( 8545 PWs) bands (ev): -1.4431 -1.4431 0.3649 0.3649 1.8128 1.8128 2.7964 2.7964 3.3518 3.3518 4.0057 4.0057 4.1345 4.1345 4.2595 4.2595 4.5326 4.5326 4.8519 4.8519 5.1757 5.1757 5.1796 5.1796 5.9509 5.9509 6.7288 6.7288 6.8612 6.8612 6.9157 6.9157 k = 0.1722 0.2100-0.0000 ( 8549 PWs) bands (ev): -1.4151 -1.4151 0.3445 0.3445 1.8620 1.8620 2.7501 2.7501 3.3412 3.3412 4.0148 4.0148 4.0724 4.0724 4.2591 4.2591 4.5456 4.5456 4.8227 4.8227 5.2243 5.2243 5.2356 5.2356 5.9699 5.9699 6.7540 6.7540 6.8298 6.8298 6.8777 6.8777 k = 0.1845 0.2249-0.0000 ( 8553 PWs) bands (ev): -1.3863 -1.3863 0.3255 0.3255 1.9134 1.9134 2.7040 2.7040 3.3313 3.3313 3.9786 3.9786 4.0536 4.0536 4.2573 4.2573 4.5611 4.5611 4.7945 4.7945 5.2746 5.2746 5.2888 5.2888 5.9805 5.9805 6.7745 6.7745 6.7999 6.7999 6.8527 6.8527 k = 0.1968 0.2399-0.0000 ( 8547 PWs) bands (ev): -1.3569 -1.3569 0.3082 0.3082 1.9665 1.9665 2.6584 2.6584 3.3226 3.3226 3.9077 3.9077 4.0687 4.0687 4.2542 4.2542 4.5770 4.5770 4.7688 4.7688 5.3275 5.3275 5.3370 5.3370 5.9841 5.9841 6.7559 6.7559 6.7909 6.7909 6.8539 6.8539 k = 0.2090 0.2549-0.0000 ( 8539 PWs) bands (ev): -1.3272 -1.3272 0.2930 0.2930 2.0208 2.0208 2.6134 2.6134 3.3155 3.3155 3.8322 3.8322 4.0878 4.0878 4.2504 4.2504 4.5897 4.5897 4.7488 4.7488 5.3788 5.3788 5.3832 5.3832 5.9823 5.9823 6.7258 6.7258 6.7765 6.7765 6.8778 6.8778 k = 0.2213 0.2699-0.0000 ( 8537 PWs) bands (ev): -1.2975 -1.2975 0.2801 0.2801 2.0757 2.0757 2.5693 2.5693 3.3105 3.3105 3.7559 3.7559 4.1070 4.1070 4.2473 4.2473 4.5938 4.5938 4.7400 4.7400 5.4140 5.4140 5.4407 5.4407 5.9765 5.9765 6.6997 6.6997 6.7594 6.7594 6.9024 6.9024 k = 0.2336 0.2849-0.0000 ( 8535 PWs) bands (ev): -1.2681 -1.2681 0.2698 0.2698 2.1304 2.1304 2.5263 2.5263 3.3080 3.3080 3.6797 3.6797 4.1238 4.1238 4.2473 4.2473 4.5849 4.5849 4.7467 4.7467 5.4415 5.4415 5.5003 5.5003 5.9679 5.9679 6.6794 6.6794 6.7434 6.7434 6.9120 6.9120 k = 0.2459 0.2999-0.0000 ( 8546 PWs) bands (ev): -1.2393 -1.2393 0.2623 0.2623 2.1838 2.1838 2.4844 2.4844 3.3087 3.3087 3.6045 3.6045 4.1355 4.1355 4.2535 4.2535 4.5649 4.5649 4.7670 4.7670 5.4609 5.4609 5.5614 5.5614 5.9574 5.9574 6.6654 6.6654 6.7293 6.7293 6.8877 6.8877 k = 0.2582 0.3149-0.0000 ( 8570 PWs) bands (ev): -1.2113 -1.2113 0.2579 0.2579 2.2347 2.2347 2.4439 2.4439 3.3134 3.3134 3.5309 3.5309 4.1407 4.1407 4.2680 4.2680 4.5387 4.5387 4.7962 4.7962 5.4722 5.4722 5.6235 5.6235 5.9456 5.9456 6.6576 6.6576 6.7169 6.7169 6.8402 6.8402 k = 0.2705 0.3299-0.0000 ( 8586 PWs) bands (ev): -1.1845 -1.1845 0.2566 0.2566 2.2818 2.2818 2.4049 2.4049 3.3226 3.3226 3.4597 3.4597 4.1411 4.1411 4.2899 4.2899 4.5094 4.5094 4.8312 4.8312 5.4757 5.4757 5.6858 5.6858 5.9329 5.9329 6.6556 6.6556 6.7033 6.7033 6.7885 6.7885 k = 0.2828 0.3449-0.0000 ( 8586 PWs) bands (ev): -1.1590 -1.1590 0.2586 0.2586 2.3233 2.3233 2.3675 2.3675 3.3351 3.3351 3.3936 3.3936 4.1396 4.1396 4.3171 4.3171 4.4789 4.4789 4.8703 4.8703 5.4720 5.4720 5.7474 5.7474 5.9197 5.9197 6.6586 6.6586 6.6774 6.6774 6.7501 6.7501 k = 0.2951 0.3599-0.0000 ( 8588 PWs) bands (ev): -1.1352 -1.1352 0.2638 0.2638 2.3315 2.3315 2.3581 2.3581 3.3131 3.3131 3.3722 3.3722 4.1385 4.1385 4.3477 4.3477 4.4481 4.4481 4.9129 4.9129 5.4620 5.4620 5.8057 5.8057 5.9075 5.9075 6.6285 6.6285 6.6659 6.6659 6.7379 6.7379 k = 0.3074 0.3749-0.0000 ( 8580 PWs) bands (ev): -1.1130 -1.1130 0.2722 0.2722 2.2975 2.2975 2.3844 2.3844 3.2525 3.2525 3.4008 3.4008 4.1396 4.1396 4.3804 4.3804 4.4176 4.4176 4.9582 4.9582 5.4468 5.4468 5.8498 5.8498 5.9061 5.9061 6.5694 6.5694 6.6766 6.6766 6.7412 6.7412 k = 0.3197 0.3899-0.0000 ( 8584 PWs) bands (ev): -1.0927 -1.0927 0.2837 0.2837 2.2652 2.2652 2.4018 2.4018 3.1917 3.1917 3.4420 3.4420 4.1438 4.1438 4.3871 4.3871 4.4154 4.4154 5.0062 5.0062 5.4272 5.4272 5.8527 5.8527 5.9408 5.9408 6.5080 6.5080 6.6900 6.6900 6.7531 6.7531 k = 0.3320 0.4049-0.0000 ( 8578 PWs) bands (ev): -1.0743 -1.0743 0.2980 0.2980 2.2347 2.2347 2.4098 2.4098 3.1336 3.1336 3.4933 3.4933 4.1516 4.1516 4.3581 4.3581 4.4508 4.4508 5.0564 5.0564 5.4043 5.4043 5.8358 5.8358 5.9887 5.9887 6.4469 6.4469 6.7053 6.7053 6.7724 6.7724 k = 0.3443 0.4199-0.0000 ( 8570 PWs) bands (ev): -1.0578 -1.0578 0.3148 0.3148 2.2062 2.2062 2.4091 2.4091 3.0788 3.0788 3.5540 3.5540 4.1634 4.1634 4.3303 4.3303 4.4872 4.4872 5.1085 5.1085 5.3789 5.3789 5.8127 5.8127 6.0342 6.0342 6.3871 6.3871 6.7213 6.7213 6.7990 6.7990 k = 0.3566 0.4349-0.0000 ( 8576 PWs) bands (ev): -1.0431 -1.0431 0.3339 0.3339 2.1796 2.1796 2.4007 2.4007 3.0274 3.0274 3.6230 3.6230 4.1792 4.1792 4.3038 4.3038 4.5241 4.5241 5.1623 5.1623 5.3517 5.3517 5.7849 5.7849 6.0743 6.0743 6.3288 6.3288 6.7364 6.7364 6.8301 6.8301 k = 0.3689 0.4499-0.0000 ( 8560 PWs) bands (ev): -1.0303 -1.0303 0.3546 0.3546 2.1550 2.1550 2.3859 2.3859 2.9798 2.9798 3.6990 3.6990 4.1991 4.1991 4.2789 4.2789 4.5614 4.5614 5.2166 5.2166 5.3241 5.3241 5.7521 5.7521 6.1078 6.1078 6.2723 6.2723 6.7494 6.7494 6.8434 6.8434 k = 0.3812 0.4649-0.0000 ( 8570 PWs) bands (ev): -1.0192 -1.0192 0.3765 0.3765 2.1325 2.1325 2.3663 2.3663 2.9360 2.9360 3.7801 3.7801 4.2229 4.2229 4.2562 4.2562 4.5988 4.5988 5.2637 5.2637 5.3038 5.3038 5.7136 5.7136 6.1334 6.1334 6.2189 6.2189 6.7581 6.7581 6.8247 6.8247 k = 0.3935 0.4799-0.0000 ( 8588 PWs) bands (ev): -1.0096 -1.0096 0.3990 0.3990 2.1120 2.1120 2.3435 2.3435 2.8962 2.8962 3.8641 3.8641 4.2325 4.2325 4.2544 4.2544 4.6361 4.6361 5.2553 5.2553 5.3389 5.3389 5.6688 5.6688 6.1386 6.1386 6.1812 6.1812 6.7572 6.7572 6.8077 6.8077 k = 0.4058 0.4949-0.0000 ( 8570 PWs) bands (ev): -1.0016 -1.0016 0.4216 0.4216 2.0936 2.0936 2.3189 2.3189 2.8605 2.8605 3.9480 3.9480 4.2142 4.2142 4.2886 4.2886 4.6731 4.6731 5.2264 5.2264 5.3940 5.3940 5.6169 5.6169 6.0984 6.0984 6.1854 6.1854 6.7429 6.7429 6.8048 6.8048 k = 0.4181 0.5099-0.0000 ( 8582 PWs) bands (ev): -0.9949 -0.9949 0.4434 0.4434 2.0774 2.0774 2.2939 2.2939 2.8289 2.8289 4.0273 4.0273 4.1971 4.1971 4.3323 4.3323 4.7098 4.7098 5.1958 5.1958 5.4497 5.4497 5.5571 5.5571 6.0492 6.0492 6.1969 6.1969 6.7246 6.7246 6.8090 6.8090 k = 0.4181 0.5099-0.0000 ( 8582 PWs) bands (ev): -0.9949 -0.9949 0.4434 0.4434 2.0774 2.0774 2.2939 2.2939 2.8289 2.8289 4.0273 4.0273 4.1971 4.1971 4.3323 4.3323 4.7098 4.7098 5.1958 5.1958 5.4497 5.4497 5.5571 5.5571 6.0492 6.0492 6.1969 6.1969 6.7246 6.7246 6.8090 6.8090 k = 0.3991 0.5099-0.0000 ( 8574 PWs) bands (ev): -0.9995 -0.9995 0.4302 0.4302 2.0882 2.0882 2.3076 2.3076 2.8493 2.8493 3.9799 3.9799 4.2048 4.2048 4.3047 4.3047 4.6853 4.6853 5.2141 5.2141 5.4111 5.4111 5.5962 5.5962 6.0844 6.0844 6.1895 6.1895 6.7369 6.7369 6.8049 6.8049 k = 0.3801 0.5099-0.0000 ( 8575 PWs) bands (ev): -1.0056 -1.0056 0.4169 0.4169 2.1017 2.1017 2.3182 2.3182 2.8731 2.8731 3.9330 3.9330 4.2077 4.2077 4.2829 4.2829 4.6569 4.6569 5.2305 5.2305 5.3660 5.3660 5.6342 5.6342 6.1239 6.1239 6.1833 6.1833 6.7490 6.7490 6.8022 6.8022 k = 0.3611 0.5099-0.0000 ( 8575 PWs) bands (ev): -1.0131 -1.0131 0.4036 0.4036 2.1178 2.1178 2.3262 2.3262 2.8990 2.8990 3.8887 3.8887 4.2040 4.2040 4.2680 4.2680 4.6241 4.6241 5.2443 5.2443 5.3182 5.3182 5.6704 5.6704 6.1491 6.1491 6.1930 6.1930 6.7514 6.7514 6.8103 6.8103 k = 0.3421 0.5099-0.0000 ( 8585 PWs) bands (ev): -1.0216 -1.0216 0.3903 0.3903 2.1365 2.1365 2.3320 2.3320 2.9256 2.9256 3.8485 3.8485 4.1925 4.1925 4.2616 4.2616 4.5868 4.5868 5.2460 5.2460 5.2794 5.2794 5.7044 5.7044 6.1473 6.1473 6.2283 6.2283 6.7405 6.7405 6.8323 6.8323 k = 0.3231 0.5099-0.0000 ( 8579 PWs) bands (ev): -1.0311 -1.0311 0.3770 0.3770 2.1577 2.1577 2.3359 2.3359 2.9517 2.9517 3.8133 3.8133 4.1745 4.1745 4.2626 4.2626 4.5450 4.5450 5.2057 5.2057 5.2807 5.2807 5.7359 5.7359 6.1401 6.1401 6.2655 6.2655 6.7231 6.7231 6.8611 6.8611 k = 0.3041 0.5099-0.0000 ( 8567 PWs) bands (ev): -1.0412 -1.0412 0.3636 0.3636 2.1812 2.1812 2.3383 2.3383 2.9763 2.9763 3.7839 3.7839 4.1527 4.1527 4.2687 4.2687 4.4989 4.4989 5.1547 5.1547 5.2919 5.2919 5.7647 5.7647 6.1333 6.1333 6.2964 6.2964 6.7030 6.7030 6.8908 6.8908 k = 0.2851 0.5099-0.0000 ( 8556 PWs) bands (ev): -1.0517 -1.0517 0.3504 0.3504 2.2071 2.2071 2.3392 2.3392 2.9987 2.9987 3.7608 3.7608 4.1288 4.1288 4.2787 4.2787 4.4487 4.4487 5.1031 5.1031 5.3038 5.3038 5.7906 5.7906 6.1285 6.1285 6.3182 6.3182 6.6821 6.6821 6.9155 6.9155 k = 0.2661 0.5099-0.0000 ( 8566 PWs) bands (ev): -1.0626 -1.0626 0.3372 0.3372 2.2350 2.2350 2.3388 2.3388 3.0186 3.0186 3.7438 3.7438 4.1037 4.1037 4.2915 4.2915 4.3953 4.3953 5.0525 5.0525 5.3157 5.3157 5.8136 5.8136 6.1259 6.1259 6.3301 6.3301 6.6613 6.6613 6.9266 6.9266 k = 0.2471 0.5099-0.0000 ( 8580 PWs) bands (ev): -1.0734 -1.0734 0.3243 0.3243 2.2648 2.2648 2.3371 2.3371 3.0359 3.0359 3.7330 3.7330 4.0783 4.0783 4.3047 4.3047 4.3411 4.3411 5.0038 5.0038 5.3274 5.3274 5.8337 5.8337 6.1255 6.1255 6.3322 6.3322 6.6411 6.6411 6.9237 6.9237 k = 0.2281 0.5099-0.0000 ( 8584 PWs) bands (ev): -1.0842 -1.0842 0.3117 0.3117 2.2961 2.2961 2.3344 2.3344 3.0506 3.0506 3.7278 3.7278 4.0528 4.0528 4.2760 4.2760 4.3279 4.3279 4.9579 4.9579 5.3389 5.3389 5.8510 5.8510 6.1271 6.1271 6.3261 6.3261 6.6218 6.6218 6.9145 6.9145 k = 0.2090 0.5099-0.0000 ( 8578 PWs) bands (ev): -1.0947 -1.0947 0.2995 0.2995 2.3257 2.3257 2.3339 2.3339 3.0630 3.0630 3.7277 3.7277 4.0280 4.0280 4.2174 4.2174 4.3436 4.3436 4.9159 4.9159 5.3503 5.3503 5.8654 5.8654 6.1303 6.1303 6.3140 6.3140 6.6037 6.6037 6.9027 6.9027 k = 0.1900 0.5099-0.0000 ( 8580 PWs) bands (ev): -1.1047 -1.1047 0.2878 0.2878 2.3248 2.3248 2.3639 2.3639 3.0735 3.0735 3.7318 3.7318 4.0040 4.0040 4.1574 4.1574 4.3590 4.3590 4.8788 4.8788 5.3613 5.3613 5.8769 5.8769 6.1345 6.1345 6.2982 6.2982 6.5868 6.5868 6.8899 6.8899 k = 0.1710 0.5099-0.0000 ( 8572 PWs) bands (ev): -1.1142 -1.1142 0.2768 0.2768 2.3195 2.3195 2.3983 2.3983 3.0825 3.0825 3.7394 3.7394 3.9811 3.9811 4.0983 4.0983 4.3712 4.3712 4.8482 4.8482 5.3720 5.3720 5.8855 5.8855 6.1388 6.1388 6.2816 6.2816 6.5712 6.5712 6.8766 6.8766 k = 0.1520 0.5099-0.0000 ( 8559 PWs) bands (ev): -1.1229 -1.1229 0.2666 0.2666 2.3136 2.3136 2.4330 2.4330 3.0903 3.0903 3.7495 3.7495 3.9589 3.9589 4.0419 4.0419 4.3786 4.3786 4.8251 4.8251 5.3822 5.3822 5.8911 5.8911 6.1425 6.1425 6.2663 6.2663 6.5571 6.5571 6.8632 6.8632 k = 0.1330 0.5099-0.0000 ( 8555 PWs) bands (ev): -1.1309 -1.1309 0.2573 0.2573 2.3076 2.3076 2.4672 2.4672 3.0970 3.0970 3.7611 3.7611 3.9352 3.9352 3.9920 3.9920 4.3797 4.3797 4.8102 4.8102 5.3918 5.3918 5.8936 5.8936 6.1449 6.1449 6.2545 6.2545 6.5444 6.5444 6.8502 6.8502 k = 0.1140 0.5099-0.0000 ( 8533 PWs) bands (ev): -1.1380 -1.1380 0.2490 0.2490 2.3017 2.3017 2.5001 2.5001 3.1028 3.1028 3.7730 3.7730 3.9042 3.9042 3.9564 3.9564 4.3747 4.3747 4.8033 4.8033 5.4006 5.4006 5.8932 5.8932 6.1455 6.1455 6.2471 6.2471 6.5333 6.5333 6.8379 6.8379 k = 0.0950 0.5099-0.0000 ( 8536 PWs) bands (ev): -1.1441 -1.1441 0.2418 0.2418 2.2961 2.2961 2.5308 2.5308 3.1078 3.1078 3.7837 3.7837 3.8658 3.8658 3.9371 3.9371 4.3646 4.3646 4.8027 4.8027 5.4084 5.4084 5.8904 5.8904 6.1448 6.1448 6.2439 6.2439 6.5238 6.5238 6.8268 6.8268 k = 0.0760 0.5099-0.0000 ( 8529 PWs) bands (ev): -1.1492 -1.1492 0.2357 0.2357 2.2912 2.2912 2.5583 2.5583 3.1119 3.1119 3.7903 3.7903 3.8302 3.8302 3.9272 3.9272 4.3516 4.3516 4.8062 4.8062 5.4151 5.4151 5.8860 5.8860 6.1435 6.1435 6.2437 6.2437 6.5159 6.5159 6.8170 6.8170 k = 0.0570 0.5099-0.0000 ( 8536 PWs) bands (ev): -1.1532 -1.1532 0.2310 0.2310 2.2872 2.2872 2.5814 2.5814 3.1151 3.1151 3.7820 3.7820 3.8125 3.8125 3.9227 3.9227 4.3381 4.3381 4.8117 4.8117 5.4205 5.4205 5.8809 5.8809 6.1425 6.1425 6.2451 6.2451 6.5097 6.5097 6.8091 6.8091 k = 0.0380 0.5099-0.0000 ( 8533 PWs) bands (ev): -1.1561 -1.1561 0.2275 0.2275 2.2842 2.2842 2.5989 2.5989 3.1175 3.1175 3.7617 3.7617 3.8121 3.8121 3.9217 3.9217 4.3263 4.3263 4.8171 4.8171 5.4245 5.4245 5.8763 5.8763 6.1418 6.1418 6.2469 6.2469 6.5052 6.5052 6.8032 6.8032 k = 0.0190 0.5099-0.0000 ( 8539 PWs) bands (ev): -1.1579 -1.1579 0.2254 0.2254 2.2823 2.2823 2.6099 2.6099 3.1189 3.1189 3.7471 3.7471 3.8133 3.8133 3.9222 3.9222 4.3184 4.3184 4.8210 4.8210 5.4269 5.4269 5.8731 5.8731 6.1415 6.1415 6.2482 6.2482 6.5025 6.5025 6.7995 6.7995 k = 0.0000 0.5099-0.0000 ( 8538 PWs) bands (ev): -1.1584 -1.1584 0.2247 0.2247 2.2817 2.2817 2.6137 2.6137 3.1194 3.1194 3.7420 3.7420 3.8138 3.8138 3.9225 3.9225 4.3156 4.3156 4.8223 4.8223 5.4277 5.4277 5.8720 5.8720 6.1414 6.1414 6.2488 6.2488 6.5016 6.5016 6.7983 6.7983 k = 0.0000 0.5099-0.0000 ( 8538 PWs) bands (ev): -1.1584 -1.1584 0.2247 0.2247 2.2817 2.2817 2.6137 2.6137 3.1194 3.1194 3.7420 3.7420 3.8138 3.8138 3.9225 3.9225 4.3156 4.3156 4.8223 4.8223 5.4277 5.4277 5.8720 5.8720 6.1414 6.1414 6.2488 6.2488 6.5016 6.5016 6.7983 6.7983 k = 0.0000 0.5099 0.0189 ( 8536 PWs) bands (ev): -1.1573 -1.1573 0.2251 0.2251 2.2806 2.2806 2.5939 2.5939 3.1388 3.1388 3.7409 3.7409 3.8149 3.8149 3.9279 3.9279 4.3173 4.3173 4.8228 4.8228 5.4274 5.4274 5.8563 5.8563 6.1464 6.1464 6.2538 6.2538 6.5039 6.5039 6.7984 6.7984 k = 0.0000 0.5099 0.0377 ( 8536 PWs) bands (ev): -1.1539 -1.1539 0.2263 0.2263 2.2774 2.2774 2.5421 2.5421 3.1894 3.1894 3.7383 3.7383 3.8184 3.8184 3.9432 3.9432 4.3224 4.3224 4.8240 4.8240 5.4264 5.4264 5.8151 5.8151 6.1552 6.1552 6.2698 6.2698 6.5104 6.5104 6.7990 6.7990 k = 0.0000 0.5099 0.0566 ( 8538 PWs) bands (ev): -1.1483 -1.1483 0.2282 0.2282 2.2721 2.2721 2.4715 2.4715 3.2576 3.2576 3.7358 3.7358 3.8248 3.8248 3.9662 3.9662 4.3316 4.3316 4.8261 4.8261 5.4247 5.4247 5.7575 5.7575 6.1599 6.1599 6.2957 6.2957 6.5202 6.5202 6.8005 6.8005 k = 0.0000 0.5099 0.0754 ( 8540 PWs) bands (ev): -1.1405 -1.1405 0.2306 0.2306 2.2646 2.2646 2.3918 2.3918 3.3333 3.3333 3.7349 3.7349 3.8338 3.8338 3.9949 3.9949 4.3454 4.3454 4.8292 4.8292 5.4222 5.4222 5.6905 5.6905 6.1595 6.1595 6.3270 6.3270 6.5320 6.5320 6.8037 6.8037 k = 0.0000 0.5099 0.0943 ( 8532 PWs) bands (ev): -1.1304 -1.1304 0.2334 0.2334 2.2547 2.2547 2.3085 2.3085 3.4105 3.4105 3.7371 3.7371 3.8452 3.8452 4.0278 4.0278 4.3652 4.3652 4.8332 4.8332 5.4183 5.4183 5.6179 5.6179 6.1558 6.1558 6.3591 6.3591 6.5439 6.5439 6.8098 6.8098 k = 0.0000 0.5099 0.1131 ( 8530 PWs) bands (ev): -1.1180 -1.1180 0.2364 0.2364 2.2205 2.2205 2.2467 2.2467 3.4854 3.4854 3.7432 3.7432 3.8583 3.8583 4.0635 4.0635 4.3920 4.3920 4.8384 4.8384 5.4114 5.4114 5.5436 5.5436 6.1505 6.1505 6.3892 6.3892 6.5537 6.5537 6.8203 6.8203 k = 0.0000 0.5099 0.1320 ( 8524 PWs) bands (ev): -1.1035 -1.1035 0.2391 0.2391 2.1385 2.1385 2.2319 2.2319 3.5557 3.5557 3.7538 3.7538 3.8721 3.8721 4.1013 4.1013 4.4271 4.4271 4.8450 4.8450 5.3942 5.3942 5.4763 5.4763 6.1447 6.1447 6.4158 6.4158 6.5597 6.5597 6.8363 6.8363 k = 0.0000 0.5099 0.1508 ( 8530 PWs) bands (ev): -1.0867 -1.0867 0.2414 0.2414 2.0574 2.0574 2.2168 2.2168 3.6202 3.6202 3.7693 3.7693 3.8855 3.8855 4.1403 4.1403 4.4711 4.4711 4.8531 4.8531 5.3453 5.3453 5.4386 5.4386 6.1393 6.1393 6.4383 6.4383 6.5604 6.5604 6.8584 6.8584 k = 0.0000 0.5099 0.1697 ( 8540 PWs) bands (ev): -1.0678 -1.0678 0.2426 0.2426 1.9797 1.9797 2.2001 2.2001 3.6785 3.6785 3.7900 3.7900 3.8977 3.8977 4.1796 4.1796 4.5238 4.5238 4.8634 4.8634 5.2707 5.2707 5.4251 5.4251 6.1347 6.1347 6.4562 6.4562 6.5556 6.5556 6.8856 6.8856 k = 0.0000 0.5099 0.1885 ( 8532 PWs) bands (ev): -1.0467 -1.0467 0.2423 0.2423 1.9062 1.9062 2.1820 2.1820 3.7313 3.7313 3.8157 3.8157 3.9078 3.9078 4.2188 4.2188 4.5836 4.5836 4.8766 4.8766 5.1896 5.1896 5.4177 5.4177 6.1314 6.1314 6.4695 6.4695 6.5457 6.5457 6.9157 6.9157 k = 0.0000 0.5099 0.2074 ( 8534 PWs) bands (ev): -1.0234 -1.0234 0.2400 0.2400 1.8379 1.8379 2.1625 2.1625 3.7796 3.7796 3.8462 3.8462 3.9157 3.9157 4.2572 4.2572 4.6474 4.6474 4.8941 4.8941 5.1075 5.1075 5.4116 5.4116 6.1298 6.1298 6.4780 6.4780 6.5320 6.5320 6.9419 6.9419 k = 0.0000 0.5099 0.2262 ( 8538 PWs) bands (ev): -0.9980 -0.9980 0.2351 0.2351 1.7755 1.7755 2.1417 2.1417 3.8245 3.8245 3.8809 3.8809 3.9218 3.9218 4.2942 4.2942 4.7099 4.7099 4.9173 4.9173 5.0280 5.0280 5.4055 5.4055 6.1300 6.1300 6.4810 6.4810 6.5164 6.5164 6.9442 6.9442 k = 0.0000 0.5099 0.2451 ( 8536 PWs) bands (ev): -0.9704 -0.9704 0.2269 0.2269 1.7198 1.7198 2.1197 2.1197 3.8667 3.8667 3.9140 3.9140 3.9324 3.9324 4.3292 4.3292 4.7640 4.7640 4.9245 4.9245 4.9787 4.9787 5.3992 5.3992 6.1320 6.1320 6.4751 6.4751 6.5038 6.5038 6.9165 6.9165 k = 0.0000 0.5099 0.2639 ( 8540 PWs) bands (ev): -0.9408 -0.9408 0.2150 0.2150 1.6713 1.6713 2.0966 2.0966 3.9038 3.9038 3.9266 3.9266 3.9697 3.9697 4.3617 4.3617 4.7992 4.7992 4.8663 4.8663 5.0181 5.0181 5.3921 5.3921 6.1357 6.1357 6.4588 6.4588 6.4973 6.4973 6.8776 6.8776 k = 0.0000 0.5099 0.2828 ( 8546 PWs) bands (ev): -0.9092 -0.9092 0.1987 0.1987 1.6305 1.6305 2.0724 2.0724 3.9174 3.9174 3.9543 3.9543 4.0170 4.0170 4.3912 4.3912 4.7689 4.7689 4.8545 4.8545 5.0793 5.0793 5.3842 5.3842 6.1402 6.1402 6.4384 6.4384 6.4929 6.4929 6.8344 6.8344 k = 0.0000 0.5099 0.3016 ( 8548 PWs) bands (ev): -0.8756 -0.8756 0.1779 0.1779 1.5977 1.5977 2.0474 2.0474 3.9183 3.9183 3.9924 3.9924 4.0682 4.0682 4.4168 4.4168 4.7022 4.7022 4.8757 4.8757 5.1458 5.1458 5.3753 5.3753 6.1443 6.1443 6.4190 6.4190 6.4881 6.4881 6.7891 6.7891 k = 0.0000 0.5099 0.3205 ( 8548 PWs) bands (ev): -0.8399 -0.8399 0.1523 0.1523 1.5731 1.5731 2.0214 2.0214 3.9177 3.9177 4.0312 4.0312 4.1215 4.1215 4.4371 4.4371 4.6383 4.6383 4.8973 4.8973 5.2106 5.2106 5.3653 5.3653 6.1462 6.1462 6.4041 6.4041 6.4828 6.4828 6.7429 6.7429 k = 0.0000 0.5099 0.3393 ( 8546 PWs) bands (ev): -0.8024 -0.8024 0.1220 0.1220 1.5564 1.5564 1.9946 1.9946 3.9170 3.9170 4.0697 4.0697 4.1745 4.1745 4.4488 4.4488 4.5860 4.5860 4.9185 4.9185 5.2685 5.2685 5.3541 5.3541 6.1440 6.1440 6.3968 6.3968 6.4770 6.4770 6.6966 6.6966 k = 0.0000 0.5099 0.3582 ( 8540 PWs) bands (ev): -0.7630 -0.7630 0.0873 0.0873 1.5473 1.5473 1.9670 1.9670 3.9169 3.9169 4.1078 4.1078 4.2221 4.2221 4.4454 4.4454 4.5570 4.5570 4.9398 4.9398 5.3139 5.3139 5.3433 5.3433 6.1375 6.1375 6.3984 6.3984 6.4709 6.4709 6.6512 6.6512 k = 0.0000 0.5099 0.3770 ( 8546 PWs) bands (ev): -0.7219 -0.7219 0.0485 0.0485 1.5453 1.5453 1.9386 1.9386 3.9178 3.9178 4.1452 4.1452 4.2528 4.2528 4.4329 4.4329 4.5571 4.5571 4.9615 4.9615 5.3222 5.3222 5.3539 5.3539 6.1289 6.1289 6.4077 6.4077 6.4647 6.4647 6.6075 6.6075 k = 0.0000 0.5099 0.3959 ( 8538 PWs) bands (ev): -0.6790 -0.6790 0.0062 0.0062 1.5497 1.5497 1.9096 1.9096 3.9204 3.9204 4.1816 4.1816 4.2525 4.2525 4.4335 4.4335 4.5781 4.5781 4.9840 4.9840 5.3075 5.3075 5.3687 5.3687 6.1219 6.1219 6.4204 6.4204 6.4582 6.4582 6.5674 6.5674 k = 0.0000 0.5099 0.4147 ( 8546 PWs) bands (ev): -0.6345 -0.6345 -0.0390 -0.0390 1.5598 1.5598 1.8799 1.8799 3.9249 3.9249 4.2115 4.2115 4.2311 4.2311 4.4452 4.4452 4.6172 4.6172 5.0072 5.0072 5.2899 5.2899 5.3661 5.3661 6.1203 6.1203 6.4274 6.4274 6.4544 6.4544 6.5337 6.5337 k = 0.0000 0.5099 0.4336 ( 8546 PWs) bands (ev): -0.5885 -0.5885 -0.0866 -0.0866 1.5747 1.5747 1.8496 1.8496 3.9318 3.9318 4.1846 4.1846 4.2548 4.2548 4.4533 4.4533 4.6726 4.6726 5.0311 5.0311 5.2704 5.2704 5.3452 5.3452 6.1261 6.1261 6.4145 6.4145 6.4605 6.4605 6.5108 6.5108 k = 0.0000 0.5099 0.4524 ( 8548 PWs) bands (ev): -0.5411 -0.5411 -0.1359 -0.1359 1.5937 1.5937 1.8190 1.8190 3.9415 3.9415 4.1456 4.1456 4.2873 4.2873 4.4536 4.4536 4.7395 4.7395 5.0558 5.0558 5.2491 5.2491 5.3080 5.3080 6.1396 6.1396 6.3870 6.3870 6.4685 6.4685 6.4994 6.4994 k = 0.0000 0.5099 0.4713 ( 8546 PWs) bands (ev): -0.4925 -0.4925 -0.1865 -0.1865 1.6161 1.6161 1.7882 1.7882 3.9542 3.9542 4.1077 4.1077 4.3186 4.3186 4.4472 4.4472 4.8132 4.8132 5.0808 5.0808 5.2247 5.2247 5.2586 5.2586 6.1598 6.1598 6.3533 6.3533 6.4741 6.4741 6.4950 6.4950 k = 0.0000 0.5099 0.4902 ( 8542 PWs) bands (ev): -0.4428 -0.4428 -0.2378 -0.2378 1.6412 1.6412 1.7575 1.7575 3.9704 3.9704 4.0727 4.0727 4.3477 4.3477 4.4352 4.4352 4.8903 4.8903 5.1061 5.1061 5.1856 5.1856 5.2125 5.2125 6.1854 6.1854 6.3176 6.3176 6.4784 6.4784 6.4925 6.4925 k = 0.0000 0.5099 0.5090 ( 8550 PWs) bands (ev): -0.3922 -0.3922 -0.2894 -0.2894 1.6684 1.6684 1.7270 1.7270 3.9902 3.9902 4.0413 4.0413 4.3744 4.3744 4.4187 4.4187 4.9684 4.9684 5.1168 5.1168 5.1352 5.1352 5.1840 5.1840 6.2150 6.2150 6.2820 6.2820 6.4823 6.4823 6.4897 6.4897 k = 0.0000 0.5099 0.5279 ( 8552 PWs) bands (ev): -0.3410 -0.3410 -0.3410 -0.3410 1.6972 1.6972 1.6972 1.6972 4.0138 4.0138 4.0138 4.0138 4.3982 4.3982 4.3982 4.3982 5.0454 5.0454 5.0454 5.0454 5.1584 5.1584 5.1584 5.1584 6.2475 6.2475 6.2475 6.2475 6.4862 6.4862 6.4862 6.4862 k = 0.0000 0.5099 0.5279 ( 8552 PWs) bands (ev): -0.3410 -0.3410 -0.3410 -0.3410 1.6972 1.6972 1.6972 1.6972 4.0138 4.0138 4.0138 4.0138 4.3982 4.3982 4.3982 4.3982 5.0454 5.0454 5.0454 5.0454 5.1584 5.1584 5.1584 5.1584 6.2475 6.2475 6.2475 6.2475 6.4862 6.4862 6.4862 6.4862 k = 0.0190 0.5099 0.5279 ( 8552 PWs) bands (ev): -0.3413 -0.3413 -0.3408 -0.3408 1.6986 1.6986 1.6991 1.6991 4.0114 4.0114 4.0133 4.0133 4.3948 4.3948 4.4017 4.4017 5.0451 5.0451 5.0463 5.0463 5.1577 5.1577 5.1609 5.1609 6.2499 6.2499 6.2503 6.2503 6.4826 6.4826 6.4855 6.4855 k = 0.0380 0.5099 0.5279 ( 8550 PWs) bands (ev): -0.3416 -0.3416 -0.3407 -0.3407 1.7034 1.7034 1.7043 1.7043 4.0062 4.0062 4.0097 4.0097 4.3914 4.3914 4.4050 4.4050 5.0456 5.0456 5.0480 5.0480 5.1589 5.1589 5.1653 5.1653 6.2575 6.2575 6.2583 6.2583 6.4747 6.4747 6.4805 6.4805 k = 0.0570 0.5099 0.5279 ( 8558 PWs) bands (ev): -0.3420 -0.3420 -0.3407 -0.3407 1.7116 1.7116 1.7129 1.7129 3.9983 3.9983 4.0033 4.0033 4.3878 4.3878 4.4076 4.4076 5.0472 5.0472 5.0504 5.0504 5.1622 5.1622 5.1717 5.1717 6.2700 6.2700 6.2711 6.2711 6.4628 6.4628 6.4714 6.4714 k = 0.0760 0.5099 0.5279 ( 8552 PWs) bands (ev): -0.3424 -0.3424 -0.3407 -0.3407 1.7230 1.7230 1.7248 1.7248 3.9879 3.9879 3.9942 3.9942 4.3835 4.3835 4.4088 4.4088 5.0502 5.0502 5.0540 5.0540 5.1679 5.1679 5.1805 5.1805 6.2870 6.2870 6.2882 6.2882 6.4471 6.4471 6.4588 6.4588 k = 0.0950 0.5099 0.5279 ( 8558 PWs) bands (ev): -0.3428 -0.3428 -0.3407 -0.3407 1.7377 1.7377 1.7398 1.7398 3.9753 3.9753 3.9825 3.9825 4.3781 4.3781 4.4080 4.4080 5.0551 5.0551 5.0591 5.0591 5.1765 5.1765 5.1921 5.1921 6.3079 6.3079 6.3085 6.3085 6.4283 6.4283 6.4434 6.4434 k = 0.1140 0.5099 0.5279 ( 8556 PWs) bands (ev): -0.3433 -0.3433 -0.3408 -0.3408 1.7555 1.7555 1.7579 1.7579 3.9606 3.9606 3.9684 3.9684 4.3709 4.3709 4.4045 4.4045 5.0621 5.0621 5.0660 5.0660 5.1884 5.1884 5.2067 5.2067 6.3299 6.3299 6.3313 6.3313 6.4074 6.4074 6.4274 6.4274 k = 0.1330 0.5099 0.5279 ( 8554 PWs) bands (ev): -0.3437 -0.3437 -0.3410 -0.3410 1.7763 1.7763 1.7790 1.7790 3.9439 3.9439 3.9520 3.9520 4.3616 4.3616 4.3978 4.3978 5.0715 5.0715 5.0751 5.0751 5.2041 5.2041 5.2247 5.2247 6.3459 6.3459 6.3519 6.3519 6.3899 6.3899 6.4170 6.4170 k = 0.1520 0.5099 0.5279 ( 8546 PWs) bands (ev): -0.3440 -0.3440 -0.3411 -0.3411 1.8000 1.8000 1.8029 1.8029 3.9252 3.9252 3.9336 3.9336 4.3499 4.3499 4.3877 4.3877 5.0836 5.0836 5.0865 5.0865 5.2239 5.2239 5.2462 5.2462 6.3432 6.3432 6.3443 6.3443 6.4007 6.4007 6.4253 6.4253 k = 0.1710 0.5099 0.5279 ( 8542 PWs) bands (ev): -0.3443 -0.3443 -0.3412 -0.3412 1.8264 1.8264 1.8295 1.8295 3.9048 3.9048 3.9130 3.9130 4.3358 4.3358 4.3742 4.3742 5.0983 5.0983 5.1007 5.1007 5.2478 5.2478 5.2712 5.2712 6.3187 6.3187 6.3237 6.3237 6.4295 6.4295 6.4504 6.4504 k = 0.1900 0.5099 0.5279 ( 8542 PWs) bands (ev): -0.3445 -0.3445 -0.3413 -0.3413 1.8554 1.8554 1.8586 1.8586 3.8824 3.8824 3.8904 3.8904 4.3195 4.3195 4.3575 4.3575 5.1158 5.1158 5.1176 5.1176 5.2755 5.2755 5.2995 5.2995 6.2895 6.2895 6.2975 6.2975 6.4616 6.4616 6.4819 6.4819 k = 0.2090 0.5099 0.5279 ( 8546 PWs) bands (ev): -0.3446 -0.3446 -0.3413 -0.3413 1.8867 1.8867 1.8899 1.8899 3.8581 3.8581 3.8657 3.8657 4.3011 4.3011 4.3381 4.3381 5.1363 5.1363 5.1376 5.1376 5.3067 5.3067 5.3305 5.3305 6.2591 6.2591 6.2686 6.2686 6.4945 6.4945 6.5156 6.5156 k = 0.2281 0.5099 0.5279 ( 8542 PWs) bands (ev): -0.3445 -0.3445 -0.3413 -0.3413 1.9201 1.9201 1.9233 1.9233 3.8319 3.8319 3.8390 3.8390 4.2812 4.2812 4.3164 4.3164 5.1599 5.1599 5.1608 5.1608 5.3404 5.3404 5.3636 5.3636 6.2282 6.2282 6.2383 6.2383 6.5273 6.5273 6.5500 6.5500 k = 0.2471 0.5099 0.5279 ( 8546 PWs) bands (ev): -0.3443 -0.3443 -0.3412 -0.3412 1.9553 1.9553 1.9585 1.9585 3.8038 3.8038 3.8102 3.8102 4.2601 4.2601 4.2929 4.2929 5.1867 5.1867 5.1873 5.1873 5.3758 5.3758 5.3980 5.3980 6.1974 6.1974 6.2077 6.2077 6.5593 6.5593 6.5841 6.5841 k = 0.2661 0.5099 0.5279 ( 8550 PWs) bands (ev): -0.3440 -0.3440 -0.3410 -0.3410 1.9921 1.9921 1.9952 1.9952 3.7737 3.7737 3.7794 3.7794 4.2383 4.2383 4.2683 4.2683 5.2170 5.2170 5.2172 5.2172 5.4116 5.4116 5.4324 5.4324 6.1672 6.1672 6.1772 6.1772 6.5901 6.5901 6.6171 6.6171 k = 0.2851 0.5099 0.5279 ( 8554 PWs) bands (ev): -0.3436 -0.3436 -0.3408 -0.3408 2.0302 2.0302 2.0330 2.0330 3.7417 3.7417 3.7466 3.7466 4.2163 4.2163 4.2430 4.2430 5.2508 5.2508 5.2510 5.2510 5.4468 5.4468 5.4659 5.4659 6.1381 6.1381 6.1475 6.1475 6.6195 6.6195 6.6488 6.6488 k = 0.3041 0.5099 0.5279 ( 8558 PWs) bands (ev): -0.3429 -0.3429 -0.3404 -0.3404 2.0691 2.0691 2.0716 2.0716 3.7077 3.7077 3.7118 3.7118 4.1945 4.1945 4.2176 4.2176 5.2880 5.2880 5.2886 5.2886 5.4800 5.4800 5.4973 5.4973 6.1105 6.1105 6.1191 6.1191 6.6476 6.6476 6.6789 6.6789 k = 0.3231 0.5099 0.5279 ( 8552 PWs) bands (ev): -0.3422 -0.3422 -0.3400 -0.3400 2.1085 2.1085 2.1108 2.1108 3.6720 3.6720 3.6751 3.6751 4.1733 4.1733 4.1926 4.1926 5.3290 5.3290 5.3300 5.3300 5.5102 5.5102 5.5254 5.5254 6.0852 6.0852 6.0926 6.0926 6.6746 6.6746 6.7076 6.7076 k = 0.3421 0.5099 0.5279 ( 8554 PWs) bands (ev): -0.3414 -0.3414 -0.3395 -0.3395 2.1480 2.1480 2.1499 2.1499 3.6344 3.6344 3.6368 3.6368 4.1531 4.1531 4.1685 4.1685 5.3736 5.3736 5.3750 5.3750 5.5364 5.5364 5.5492 5.5492 6.0627 6.0627 6.0686 6.0686 6.7008 6.7008 6.7347 6.7347 k = 0.3611 0.5099 0.5279 ( 8550 PWs) bands (ev): -0.3404 -0.3404 -0.3390 -0.3390 2.1872 2.1872 2.1887 2.1887 3.5953 3.5953 3.5969 3.5969 4.1344 4.1344 4.1458 4.1458 5.4217 5.4217 5.4236 5.4236 5.5578 5.5578 5.5680 5.5680 6.0435 6.0435 6.0478 6.0478 6.7264 6.7264 6.7598 6.7598 k = 0.3801 0.5099 0.5279 ( 8552 PWs) bands (ev): -0.3394 -0.3394 -0.3384 -0.3384 2.2255 2.2255 2.2266 2.2266 3.5548 3.5548 3.5557 3.5557 4.1175 4.1175 4.1250 4.1250 5.4731 5.4731 5.4754 5.4754 5.5740 5.5740 5.5816 5.5816 6.0284 6.0284 6.0310 6.0310 6.7505 6.7505 6.7809 6.7809 k = 0.3991 0.5099 0.5279 ( 8552 PWs) bands (ev): -0.3384 -0.3384 -0.3379 -0.3379 2.2625 2.2625 2.2631 2.2631 3.5130 3.5130 3.5134 3.5134 4.1027 4.1027 4.1064 4.1064 5.5270 5.5270 5.5295 5.5295 5.5857 5.5857 5.5906 5.5906 6.0179 6.0179 6.0189 6.0189 6.7707 6.7707 6.7912 6.7912 k = 0.4181 0.5099 0.5279 ( 8558 PWs) bands (ev): -0.3374 -0.3374 -0.3374 -0.3374 2.2977 2.2977 2.2977 2.2977 3.4704 3.4704 3.4704 3.4704 4.0905 4.0905 4.0905 4.0905 5.5753 5.5753 5.5754 5.5754 5.6032 5.6032 5.6032 5.6032 6.0121 6.0121 6.0121 6.0121 6.7806 6.7806 6.7806 6.7806 k = 0.4181 0.5099 0.5279 ( 8558 PWs) bands (ev): -0.3374 -0.3374 -0.3374 -0.3374 2.2977 2.2977 2.2977 2.2977 3.4704 3.4704 3.4704 3.4704 4.0905 4.0905 4.0905 4.0905 5.5753 5.5753 5.5754 5.5754 5.6032 5.6032 5.6032 5.6032 6.0121 6.0121 6.0121 6.0121 6.7806 6.7806 6.7806 6.7806 k = 0.4058 0.4949 0.5279 ( 8554 PWs) bands (ev): -0.3387 -0.3387 -0.3387 -0.3387 2.2429 2.2429 2.2429 2.2429 3.5415 3.5415 3.5415 3.5415 4.1121 4.1121 4.1121 4.1121 5.5262 5.5262 5.5262 5.5262 5.5522 5.5522 5.5522 5.5522 6.0206 6.0206 6.0206 6.0206 6.7956 6.7956 6.7956 6.7956 k = 0.3935 0.4799 0.5279 ( 8558 PWs) bands (ev): -0.3402 -0.3402 -0.3402 -0.3402 2.1877 2.1877 2.1877 2.1877 3.6155 3.6155 3.6155 3.6155 4.1359 4.1359 4.1359 4.1359 5.4702 5.4702 5.4703 5.4703 5.5064 5.5064 5.5064 5.5064 6.0335 6.0335 6.0335 6.0335 6.8063 6.8063 6.8063 6.8063 k = 0.3812 0.4649 0.5279 ( 8550 PWs) bands (ev): -0.3420 -0.3420 -0.3420 -0.3420 2.1327 2.1327 2.1327 2.1327 3.6918 3.6918 3.6918 3.6918 4.1619 4.1619 4.1619 4.1619 5.4108 5.4108 5.4108 5.4108 5.4654 5.4654 5.4654 5.4654 6.0498 6.0498 6.0498 6.0498 6.8097 6.8097 6.8097 6.8097 k = 0.3689 0.4499 0.5279 ( 8548 PWs) bands (ev): -0.3441 -0.3441 -0.3441 -0.3441 2.0785 2.0785 2.0785 2.0785 3.7699 3.7699 3.7699 3.7699 4.1895 4.1895 4.1895 4.1895 5.3509 5.3509 5.3509 5.3509 5.4281 5.4281 5.4281 5.4281 6.0686 6.0686 6.0686 6.0686 6.8012 6.8012 6.8012 6.8012 k = 0.3566 0.4349 0.5279 ( 8540 PWs) bands (ev): -0.3466 -0.3466 -0.3466 -0.3466 2.0255 2.0255 2.0255 2.0255 3.8494 3.8494 3.8494 3.8494 4.2185 4.2185 4.2185 4.2185 5.2918 5.2918 5.2918 5.2918 5.3947 5.3947 5.3947 5.3947 6.0892 6.0892 6.0892 6.0892 6.7796 6.7796 6.7796 6.7796 k = 0.3443 0.4199 0.5279 ( 8536 PWs) bands (ev): -0.3495 -0.3495 -0.3495 -0.3495 1.9742 1.9742 1.9742 1.9742 3.9299 3.9299 3.9299 3.9299 4.2483 4.2483 4.2483 4.2483 5.2344 5.2344 5.2344 5.2344 5.3654 5.3654 5.3654 5.3654 6.1111 6.1111 6.1111 6.1111 6.7485 6.7485 6.7485 6.7485 k = 0.3320 0.4049 0.5279 ( 8544 PWs) bands (ev): -0.3529 -0.3529 -0.3529 -0.3529 1.9249 1.9249 1.9249 1.9249 4.0108 4.0108 4.0108 4.0108 4.2785 4.2785 4.2785 4.2785 5.1791 5.1791 5.1791 5.1791 5.3408 5.3408 5.3408 5.3408 6.1335 6.1335 6.1335 6.1335 6.7113 6.7113 6.7113 6.7113 k = 0.3197 0.3899 0.5279 ( 8546 PWs) bands (ev): -0.3568 -0.3568 -0.3568 -0.3568 1.8779 1.8779 1.8779 1.8779 4.0915 4.0915 4.0915 4.0915 4.3085 4.3085 4.3085 4.3085 5.1262 5.1262 5.1262 5.1262 5.3215 5.3215 5.3215 5.3215 6.1560 6.1560 6.1560 6.1560 6.6703 6.6703 6.6703 6.6703 k = 0.3074 0.3749 0.5279 ( 8556 PWs) bands (ev): -0.3614 -0.3614 -0.3614 -0.3614 1.8336 1.8336 1.8336 1.8336 4.1713 4.1713 4.1713 4.1713 4.3378 4.3378 4.3378 4.3378 5.0759 5.0759 5.0759 5.0759 5.3080 5.3080 5.3080 5.3080 6.1779 6.1779 6.1779 6.1779 6.6272 6.6272 6.6272 6.6272 k = 0.2951 0.3599 0.5279 ( 8552 PWs) bands (ev): -0.3666 -0.3666 -0.3666 -0.3666 1.7922 1.7922 1.7922 1.7922 4.2489 4.2489 4.2489 4.2489 4.3662 4.3662 4.3662 4.3662 5.0288 5.0288 5.0288 5.0288 5.3006 5.3006 5.3006 5.3006 6.1987 6.1987 6.1987 6.1987 6.5828 6.5828 6.5828 6.5828 k = 0.2828 0.3449 0.5279 ( 8544 PWs) bands (ev): -0.3725 -0.3725 -0.3725 -0.3725 1.7541 1.7541 1.7541 1.7541 4.3217 4.3217 4.3217 4.3217 4.3944 4.3944 4.3944 4.3944 4.9855 4.9855 4.9855 4.9855 5.2997 5.2997 5.2997 5.2997 6.2178 6.2178 6.2178 6.2178 6.5380 6.5380 6.5380 6.5380 k = 0.2705 0.3299 0.5279 ( 8536 PWs) bands (ev): -0.3792 -0.3792 -0.3792 -0.3792 1.7195 1.7195 1.7195 1.7195 4.3816 4.3816 4.3816 4.3816 4.4278 4.4278 4.4278 4.4278 4.9473 4.9473 4.9473 4.9473 5.3056 5.3056 5.3056 5.3056 6.2346 6.2346 6.2346 6.2346 6.4937 6.4937 6.4937 6.4937 k = 0.2582 0.3149 0.5279 ( 8524 PWs) bands (ev): -0.3866 -0.3866 -0.3866 -0.3866 1.6885 1.6885 1.6885 1.6885 4.4165 4.4165 4.4165 4.4165 4.4748 4.4748 4.4748 4.4748 4.9170 4.9170 4.9170 4.9170 5.3179 5.3179 5.3179 5.3179 6.2487 6.2487 6.2487 6.2487 6.4507 6.4507 6.4507 6.4507 k = 0.2459 0.2999 0.5279 ( 8526 PWs) bands (ev): -0.3949 -0.3949 -0.3949 -0.3949 1.6614 1.6614 1.6614 1.6614 4.4366 4.4366 4.4366 4.4366 4.5199 4.5199 4.5199 4.5199 4.8992 4.8992 4.8992 4.8992 5.3364 5.3364 5.3364 5.3364 6.2594 6.2594 6.2594 6.2594 6.4099 6.4099 6.4099 6.4099 k = 0.2336 0.2849 0.5279 ( 8528 PWs) bands (ev): -0.4039 -0.4039 -0.4039 -0.4039 1.6382 1.6382 1.6382 1.6382 4.4505 4.4505 4.4505 4.4505 4.5473 4.5473 4.5473 4.5473 4.9000 4.9000 4.9000 4.9000 5.3604 5.3604 5.3604 5.3604 6.2655 6.2655 6.2655 6.2655 6.3731 6.3731 6.3731 6.3731 k = 0.2213 0.2699 0.5279 ( 8540 PWs) bands (ev): -0.4137 -0.4137 -0.4137 -0.4137 1.6190 1.6190 1.6190 1.6190 4.4600 4.4600 4.4600 4.4600 4.5521 4.5521 4.5521 4.5521 4.9224 4.9224 4.9224 4.9224 5.3888 5.3888 5.3888 5.3888 6.2644 6.2644 6.2644 6.2644 6.3441 6.3441 6.3441 6.3441 k = 0.2090 0.2549 0.5279 ( 8528 PWs) bands (ev): -0.4242 -0.4242 -0.4242 -0.4242 1.6038 1.6038 1.6038 1.6038 4.4646 4.4646 4.4646 4.4646 4.5385 4.5385 4.5385 4.5385 4.9619 4.9619 4.9619 4.9619 5.4204 5.4204 5.4204 5.4204 6.2523 6.2523 6.2523 6.2523 6.3279 6.3279 6.3279 6.3279 k = 0.1968 0.2399 0.5279 ( 8524 PWs) bands (ev): -0.4352 -0.4352 -0.4352 -0.4352 1.5926 1.5926 1.5926 1.5926 4.4606 4.4606 4.4606 4.4606 4.5178 4.5178 4.5178 4.5178 5.0110 5.0110 5.0110 5.0110 5.4538 5.4538 5.4538 5.4538 6.2313 6.2313 6.2313 6.2313 6.3236 6.3236 6.3236 6.3236 k = 0.1845 0.2249 0.5279 ( 8544 PWs) bands (ev): -0.4468 -0.4468 -0.4468 -0.4468 1.5852 1.5852 1.5852 1.5852 4.4392 4.4392 4.4392 4.4392 4.5044 4.5044 4.5044 4.5044 5.0637 5.0637 5.0637 5.0637 5.4872 5.4872 5.4872 5.4872 6.2088 6.2088 6.2088 6.2088 6.3257 6.3257 6.3257 6.3257 k = 0.1722 0.2100 0.5279 ( 8570 PWs) bands (ev): -0.4587 -0.4587 -0.4587 -0.4587 1.5814 1.5814 1.5814 1.5814 4.4019 4.4019 4.4019 4.4019 4.5007 4.5007 4.5007 4.5007 5.1165 5.1165 5.1165 5.1165 5.5190 5.5190 5.5190 5.5190 6.1893 6.1893 6.1893 6.1893 6.3313 6.3313 6.3313 6.3313 k = 0.1599 0.1950 0.5279 ( 8562 PWs) bands (ev): -0.4709 -0.4709 -0.4709 -0.4709 1.5810 1.5810 1.5810 1.5810 4.3572 4.3572 4.3572 4.3572 4.5005 4.5005 4.5005 4.5005 5.1671 5.1671 5.1671 5.1671 5.5473 5.5473 5.5473 5.5473 6.1752 6.1752 6.1752 6.1752 6.3394 6.3394 6.3394 6.3394 k = 0.1476 0.1800 0.5279 ( 8558 PWs) bands (ev): -0.4830 -0.4830 -0.4830 -0.4830 1.5837 1.5837 1.5837 1.5837 4.3092 4.3092 4.3092 4.3092 4.5012 4.5012 4.5012 4.5012 5.2145 5.2145 5.2145 5.2145 5.5707 5.5707 5.5707 5.5707 6.1680 6.1680 6.1680 6.1680 6.3500 6.3500 6.3500 6.3500 k = 0.1353 0.1650 0.5279 ( 8550 PWs) bands (ev): -0.4951 -0.4951 -0.4951 -0.4951 1.5890 1.5890 1.5890 1.5890 4.2597 4.2597 4.2597 4.2597 4.5023 4.5023 4.5023 4.5023 5.2578 5.2578 5.2578 5.2578 5.5880 5.5880 5.5880 5.5880 6.1682 6.1682 6.1682 6.1682 6.3628 6.3628 6.3628 6.3628 k = 0.1230 0.1500 0.5279 ( 8554 PWs) bands (ev): -0.5069 -0.5069 -0.5069 -0.5069 1.5966 1.5966 1.5966 1.5966 4.2101 4.2101 4.2101 4.2101 4.5035 4.5035 4.5035 4.5035 5.2968 5.2968 5.2968 5.2968 5.5989 5.5989 5.5989 5.5989 6.1756 6.1756 6.1756 6.1756 6.3775 6.3775 6.3775 6.3775 k = 0.1107 0.1350 0.5279 ( 8546 PWs) bands (ev): -0.5181 -0.5181 -0.5181 -0.5181 1.6059 1.6059 1.6059 1.6059 4.1613 4.1613 4.1613 4.1613 4.5048 4.5048 4.5048 4.5048 5.3314 5.3314 5.3314 5.3314 5.6038 5.6038 5.6038 5.6038 6.1893 6.1893 6.1893 6.1893 6.3938 6.3938 6.3938 6.3938 k = 0.0984 0.1200 0.5279 ( 8526 PWs) bands (ev): -0.5287 -0.5287 -0.5287 -0.5287 1.6165 1.6165 1.6165 1.6165 4.1144 4.1144 4.1144 4.1144 4.5061 4.5061 4.5061 4.5061 5.3616 5.3616 5.3616 5.3616 5.6038 5.6038 5.6038 5.6038 6.2075 6.2075 6.2075 6.2075 6.4110 6.4110 6.4110 6.4110 k = 0.0861 0.1050 0.5279 ( 8528 PWs) bands (ev): -0.5385 -0.5385 -0.5385 -0.5385 1.6278 1.6278 1.6278 1.6278 4.0702 4.0702 4.0702 4.0702 4.5075 4.5075 4.5075 4.5075 5.3876 5.3876 5.3876 5.3876 5.6002 5.6002 5.6002 5.6002 6.2285 6.2285 6.2285 6.2285 6.4284 6.4284 6.4284 6.4284 k = 0.0738 0.0900 0.5279 ( 8528 PWs) bands (ev): -0.5473 -0.5473 -0.5473 -0.5473 1.6391 1.6391 1.6391 1.6391 4.0297 4.0297 4.0297 4.0297 4.5089 4.5089 4.5089 4.5089 5.4096 5.4096 5.4096 5.4096 5.5945 5.5945 5.5945 5.5945 6.2504 6.2504 6.2504 6.2504 6.4453 6.4453 6.4453 6.4453 k = 0.0615 0.0750 0.5279 ( 8530 PWs) bands (ev): -0.5550 -0.5550 -0.5550 -0.5550 1.6500 1.6500 1.6500 1.6500 3.9936 3.9936 3.9936 3.9936 4.5102 4.5102 4.5102 4.5102 5.4278 5.4278 5.4278 5.4278 5.5878 5.5878 5.5878 5.5878 6.2715 6.2715 6.2715 6.2715 6.4611 6.4611 6.4611 6.4611 k = 0.0492 0.0600 0.5279 ( 8532 PWs) bands (ev): -0.5615 -0.5615 -0.5615 -0.5615 1.6598 1.6598 1.6598 1.6598 3.9629 3.9629 3.9629 3.9629 4.5114 4.5114 4.5114 4.5114 5.4425 5.4425 5.4425 5.4425 5.5811 5.5811 5.5811 5.5811 6.2904 6.2904 6.2904 6.2904 6.4750 6.4750 6.4750 6.4750 k = 0.0369 0.0450 0.5279 ( 8528 PWs) bands (ev): -0.5666 -0.5666 -0.5666 -0.5666 1.6681 1.6681 1.6681 1.6681 3.9382 3.9382 3.9382 3.9382 4.5124 4.5124 4.5124 4.5124 5.4537 5.4537 5.4537 5.4537 5.5751 5.5751 5.5751 5.5751 6.3062 6.3062 6.3062 6.3062 6.4865 6.4865 6.4865 6.4865 k = 0.0246 0.0300 0.5279 ( 8534 PWs) bands (ev): -0.5703 -0.5703 -0.5703 -0.5703 1.6744 1.6744 1.6744 1.6744 3.9201 3.9201 3.9201 3.9201 4.5131 4.5131 4.5131 4.5131 5.4617 5.4617 5.4617 5.4617 5.5704 5.5704 5.5704 5.5704 6.3181 6.3181 6.3181 6.3181 6.4950 6.4950 6.4950 6.4950 k = 0.0123 0.0150 0.5279 ( 8514 PWs) bands (ev): -0.5726 -0.5726 -0.5726 -0.5726 1.6782 1.6782 1.6782 1.6782 3.9090 3.9090 3.9090 3.9090 4.5136 4.5136 4.5136 4.5136 5.4665 5.4665 5.4665 5.4665 5.5675 5.5675 5.5675 5.5675 6.3254 6.3254 6.3254 6.3254 6.5003 6.5003 6.5003 6.5003 k = 0.0000 0.0000 0.5279 ( 8520 PWs) bands (ev): -0.5733 -0.5733 -0.5733 -0.5733 1.6796 1.6796 1.6796 1.6796 3.9053 3.9053 3.9053 3.9053 4.5138 4.5138 4.5138 4.5138 5.4680 5.4680 5.4680 5.4680 5.5665 5.5665 5.5665 5.5665 6.3278 6.3278 6.3278 6.3278 6.5021 6.5021 6.5021 6.5021 k = 0.0000 0.0000 0.5279 ( 8520 PWs) bands (ev): -0.5733 -0.5733 -0.5733 -0.5733 1.6796 1.6796 1.6796 1.6796 3.9053 3.9053 3.9053 3.9053 4.5138 4.5138 4.5138 4.5138 5.4680 5.4680 5.4680 5.4680 5.5665 5.5665 5.5665 5.5665 6.3278 6.3278 6.3278 6.3278 6.5021 6.5021 6.5021 6.5021 k = 0.0000 0.0000 0.5090 ( 8520 PWs) bands (ev): -0.6391 -0.6391 -0.5069 -0.5069 1.6776 1.6776 1.6827 1.6827 3.8692 3.8692 3.9404 3.9404 4.5101 4.5101 4.5165 4.5165 5.4225 5.4225 5.5122 5.5122 5.5219 5.5219 5.6152 5.6152 6.2998 6.2998 6.3524 6.3524 6.4807 6.4807 6.5257 6.5257 k = 0.0000 0.0000 0.4902 ( 8526 PWs) bands (ev): -0.7039 -0.7039 -0.4400 -0.4400 1.6765 1.6765 1.6874 1.6874 3.8330 3.8330 3.9738 3.9738 4.5057 4.5057 4.5181 4.5181 5.3774 5.3774 5.4750 5.4750 5.5624 5.5624 5.6647 5.6647 6.2717 6.2717 6.3660 6.3660 6.4680 6.4680 6.5494 6.5494 k = 0.0000 0.0000 0.4713 ( 8528 PWs) bands (ev): -0.7676 -0.7676 -0.3729 -0.3729 1.6759 1.6759 1.6939 1.6939 3.7975 3.7975 4.0049 4.0049 4.5008 4.5008 4.5182 4.5182 5.3323 5.3323 5.4341 5.4341 5.6106 5.6106 5.7129 5.7129 6.2463 6.2463 6.3582 6.3582 6.4734 6.4734 6.5724 6.5724 k = 0.0000 0.0000 0.4524 ( 8522 PWs) bands (ev): -0.8300 -0.8300 -0.3059 -0.3059 1.6754 1.6754 1.7028 1.7028 3.7636 3.7636 4.0331 4.0331 4.4959 4.4959 4.5168 4.5168 5.2868 5.2868 5.3966 5.3966 5.6594 5.6594 5.7566 5.7566 6.2271 6.2271 6.3312 6.3312 6.4935 6.4935 6.5949 6.5949 k = 0.0000 0.0000 0.4336 ( 8526 PWs) bands (ev): -0.8908 -0.8908 -0.2393 -0.2393 1.6747 1.6747 1.7143 1.7143 3.7321 3.7321 4.0581 4.0581 4.4910 4.4910 4.5138 4.5138 5.2401 5.2401 5.3625 5.3625 5.7080 5.7080 5.7909 5.7909 6.2189 6.2189 6.2926 6.2926 6.5196 6.5196 6.6169 6.6169 k = 0.0000 0.0000 0.4147 ( 8514 PWs) bands (ev): -0.9501 -0.9501 -0.1735 -0.1735 1.6734 1.6734 1.7291 1.7291 3.7039 3.7039 4.0798 4.0798 4.4865 4.4865 4.5090 4.5090 5.1917 5.1917 5.3320 5.3320 5.7550 5.7550 5.8107 5.8107 6.2273 6.2273 6.2451 6.2451 6.5473 6.5473 6.6390 6.6390 k = 0.0000 0.0000 0.3959 ( 8510 PWs) bands (ev): -1.0076 -1.0076 -0.1088 -0.1088 1.6711 1.6711 1.7475 1.7475 3.6796 3.6796 4.0982 4.0982 4.4826 4.4826 4.5026 4.5026 5.1410 5.1410 5.3047 5.3047 5.7935 5.7935 5.8185 5.8185 6.1878 6.1878 6.2563 6.2563 6.5751 6.5751 6.6618 6.6618 k = 0.0000 0.0000 0.3770 ( 8526 PWs) bands (ev): -1.0631 -1.0631 -0.0457 -0.0457 1.6676 1.6676 1.7701 1.7701 3.6598 3.6598 4.1134 4.1134 4.4796 4.4796 4.4946 4.4946 5.0876 5.0876 5.2806 5.2806 5.7884 5.7884 5.8496 5.8496 6.1212 6.1212 6.3034 6.3034 6.6023 6.6023 6.6861 6.6861 k = 0.0000 0.0000 0.3582 ( 8530 PWs) bands (ev): -1.1166 -1.1166 0.0155 0.0155 1.6627 1.6627 1.7972 1.7972 3.6451 3.6451 4.1258 4.1258 4.4775 4.4775 4.4854 4.4854 5.0312 5.0312 5.2594 5.2594 5.7599 5.7599 5.8861 5.8861 6.0445 6.0445 6.3648 6.3648 6.6289 6.6289 6.7124 6.7124 k = 0.0000 0.0000 0.3393 ( 8542 PWs) bands (ev): -1.1680 -1.1680 0.0744 0.0744 1.6562 1.6562 1.8292 1.8292 3.6356 3.6356 4.1358 4.1358 4.4742 4.4742 4.4775 4.4775 4.9719 4.9719 5.2409 5.2409 5.7216 5.7216 5.9167 5.9167 5.9583 5.9583 6.4360 6.4360 6.6556 6.6556 6.7409 6.7409 k = 0.0000 0.0000 0.3205 ( 8541 PWs) bands (ev): -1.2172 -1.2172 0.1307 0.1307 1.6482 1.6482 1.8665 1.8665 3.6318 3.6318 4.1437 4.1437 4.4633 4.4633 4.4778 4.4778 4.9097 4.9097 5.2247 5.2247 5.6772 5.6772 5.8625 5.8625 5.9399 5.9399 6.5135 6.5135 6.6834 6.6834 6.7712 6.7712 k = 0.0000 0.0000 0.3016 ( 8535 PWs) bands (ev): -1.2641 -1.2641 0.1839 0.1839 1.6387 1.6387 1.9094 1.9094 3.6336 3.6336 4.1499 4.1499 4.4513 4.4513 4.4799 4.4799 4.8448 4.8448 5.2106 5.2106 5.6289 5.6289 5.7605 5.7605 5.9524 5.9524 6.5936 6.5936 6.7134 6.7134 6.7985 6.7985 k = 0.0000 0.0000 0.2828 ( 8529 PWs) bands (ev): -1.3085 -1.3085 0.2339 0.2339 1.6278 1.6278 1.9580 1.9580 3.6409 3.6409 4.1547 4.1547 4.4390 4.4390 4.4838 4.4838 4.7774 4.7774 5.1982 5.1982 5.5780 5.5780 5.6532 5.6532 5.9542 5.9542 6.6691 6.6691 6.7459 6.7459 6.8043 6.8043 k = 0.0000 0.0000 0.2639 ( 8535 PWs) bands (ev): -1.3504 -1.3504 0.2804 0.2804 1.6158 1.6158 2.0125 2.0125 3.6536 3.6536 4.1586 4.1586 4.4265 4.4265 4.4892 4.4892 4.7079 4.7079 5.1873 5.1873 5.5253 5.5253 5.5427 5.5427 5.9448 5.9448 6.7183 6.7183 6.7801 6.7801 6.8372 6.8372 k = 0.0000 0.0000 0.2451 ( 8537 PWs) bands (ev): -1.3898 -1.3898 0.3232 0.3232 1.6028 1.6028 2.0729 2.0729 3.6714 3.6714 4.1617 4.1617 4.4140 4.4140 4.4958 4.4958 4.6370 4.6370 5.1776 5.1776 5.4309 5.4309 5.4719 5.4719 5.9248 5.9248 6.7317 6.7317 6.8167 6.8167 6.9069 6.9069 k = 0.0000 0.0000 0.2262 ( 8529 PWs) bands (ev): -1.4265 -1.4265 0.3624 0.3624 1.5891 1.5891 2.1393 2.1393 3.6937 3.6937 4.1641 4.1641 4.4017 4.4017 4.5000 4.5000 4.5685 4.5685 5.1688 5.1688 5.3201 5.3201 5.4179 5.4179 5.8952 5.8952 6.7330 6.7330 6.8543 6.8543 6.9480 6.9480 k = 0.0000 0.0000 0.2074 ( 8531 PWs) bands (ev): -1.4605 -1.4605 0.3977 0.3977 1.5751 1.5751 2.2114 2.2114 3.7202 3.7202 4.1653 4.1653 4.3893 4.3893 4.4707 4.4707 4.5345 4.5345 5.1595 5.1595 5.2130 5.2130 5.3640 5.3640 5.8576 5.8576 6.7326 6.7326 6.8913 6.8913 6.9855 6.9855 k = 0.0000 0.0000 0.1885 ( 8527 PWs) bands (ev): -1.4918 -1.4918 0.4294 0.4294 1.5611 1.5611 2.2890 2.2890 3.7500 3.7500 4.1638 4.1638 4.3730 4.3730 4.4061 4.4061 4.5421 4.5421 5.1039 5.1039 5.1570 5.1570 5.3107 5.3107 5.8137 5.8137 6.7329 6.7329 6.9267 6.9267 7.0225 7.0225 k = 0.0000 0.0000 0.1697 ( 8539 PWs) bands (ev): -1.5203 -1.5203 0.4575 0.4575 1.5474 1.5474 2.3719 2.3719 3.7824 3.7824 4.1548 4.1548 4.3229 4.3229 4.3750 4.3750 4.5572 4.5572 5.0070 5.0070 5.1482 5.1482 5.2588 5.2588 5.7654 5.7654 6.7346 6.7346 6.9597 6.9597 7.0583 7.0583 k = 0.0000 0.0000 0.1508 ( 8545 PWs) bands (ev): -1.5459 -1.5459 0.4822 0.4822 1.5342 1.5342 2.4596 2.4596 3.8164 3.8164 4.1247 4.1247 4.2706 4.2706 4.3639 4.3639 4.5757 4.5757 4.9161 4.9161 5.1388 5.1388 5.2101 5.2101 5.7144 5.7144 6.7375 6.7375 6.9900 6.9900 7.0921 7.0921 k = 0.0000 0.0000 0.1320 ( 8537 PWs) bands (ev): -1.5686 -1.5686 0.5035 0.5035 1.5219 1.5219 2.5517 2.5517 3.8509 3.8509 4.0606 4.0606 4.2471 4.2471 4.3552 4.3552 4.5967 4.5967 4.8334 4.8334 5.1216 5.1216 5.1714 5.1714 5.6627 5.6627 6.7416 6.7416 7.0173 7.0173 7.1229 7.1229 k = 0.0000 0.0000 0.1131 ( 8531 PWs) bands (ev): -1.5883 -1.5883 0.5216 0.5216 1.5108 1.5108 2.6478 2.6478 3.8837 3.8837 3.9748 3.9748 4.2432 4.2432 4.3479 4.3479 4.6201 4.6201 4.7596 4.7596 5.0866 5.0866 5.1524 5.1524 5.6121 5.6121 6.7465 6.7465 7.0414 7.0414 7.1501 7.1501 k = 0.0000 0.0000 0.0943 ( 8531 PWs) bands (ev): -1.6051 -1.6051 0.5366 0.5366 1.5010 1.5010 2.7472 2.7472 3.8681 3.8681 3.9247 3.9247 4.2474 4.2474 4.3419 4.3419 4.6452 4.6452 4.6955 4.6955 5.0427 5.0427 5.1445 5.1445 5.5647 5.5647 6.7518 6.7518 7.0620 7.0620 7.1732 7.1732 k = 0.0000 0.0000 0.0754 ( 8539 PWs) bands (ev): -1.6188 -1.6188 0.5488 0.5488 1.4927 1.4927 2.8492 2.8492 3.7680 3.7680 3.9506 3.9506 4.2553 4.2553 4.3372 4.3372 4.6382 4.6382 4.6752 4.6752 4.9979 4.9979 5.1401 5.1401 5.5222 5.5222 6.7572 6.7572 7.0792 7.0792 7.1921 7.1921 k = 0.0000 0.0000 0.0566 ( 8541 PWs) bands (ev): -1.6295 -1.6295 0.5581 0.5581 1.4860 1.4860 2.9524 2.9524 3.6627 3.6627 3.9751 3.9751 4.2646 4.2646 4.3336 4.3336 4.5940 4.5940 4.7036 4.7036 4.9547 4.9547 5.1373 5.1373 5.4867 5.4867 6.7620 6.7620 7.0927 7.0927 7.2065 7.2065 k = 0.0000 0.0000 0.0377 ( 8531 PWs) bands (ev): -1.6372 -1.6372 0.5647 0.5647 1.4812 1.4812 3.0542 3.0542 3.5586 3.5586 3.9940 3.9940 4.2735 4.2735 4.3312 4.3312 4.5600 4.5600 4.7334 4.7334 4.9146 4.9146 5.1354 5.1354 5.4599 5.4599 6.7659 6.7659 7.1024 7.1024 7.2166 7.2166 k = 0.0000 0.0000 0.0189 ( 8525 PWs) bands (ev): -1.6418 -1.6418 0.5686 0.5686 1.4783 1.4783 3.1463 3.1463 3.4648 3.4648 4.0060 4.0060 4.2801 4.2801 4.3299 4.3299 4.5384 4.5384 4.7605 4.7605 4.8813 4.8813 5.1344 5.1344 5.4431 5.4431 6.7684 6.7684 7.1082 7.1082 7.2225 7.2225 k = 0.0000 0.0000 0.0000 ( 8509 PWs) bands (ev): -1.6433 -1.6433 0.5700 0.5700 1.4773 1.4773 3.1934 3.1934 3.4172 3.4172 4.0100 4.0100 4.2826 4.2826 4.3295 4.3295 4.5310 4.5310 4.7739 4.7739 4.8658 4.8658 5.1340 5.1340 5.4374 5.4374 6.7693 6.7693 7.1102 7.1102 7.2245 7.2245 k = 0.0000 0.0000 0.0000 ( 8509 PWs) bands (ev): -1.6433 -1.6433 0.5700 0.5700 1.4773 1.4773 3.1934 3.1934 3.4172 3.4172 4.0100 4.0100 4.2826 4.2826 4.3295 4.3295 4.5310 4.5310 4.7739 4.7739 4.8658 4.8658 5.1340 5.1340 5.4374 5.4374 6.7693 6.7693 7.1102 7.1102 7.2245 7.2245 k =-0.0147 0.0121-0.0000 ( 8525 PWs) bands (ev): -1.6419 -1.6419 0.5705 0.5705 1.4783 1.4783 3.1889 3.1889 3.4182 3.4182 4.0116 4.0116 4.2808 4.2808 4.3230 4.3230 4.5304 4.5304 4.7733 4.7733 4.8719 4.8719 5.1317 5.1317 5.4415 5.4415 6.7650 6.7650 7.1087 7.1087 7.2226 7.2226 k =-0.0294 0.0241-0.0000 ( 8533 PWs) bands (ev): -1.6377 -1.6377 0.5721 0.5721 1.4814 1.4814 3.1758 3.1758 3.4214 3.4214 4.0163 4.0163 4.2754 4.2754 4.3039 4.3039 4.5292 4.5292 4.7717 4.7717 4.8895 4.8895 5.1250 5.1250 5.4534 5.4534 6.7524 6.7524 7.1041 7.1041 7.2171 7.2171 k =-0.0441 0.0362-0.0000 ( 8529 PWs) bands (ev): -1.6307 -1.6307 0.5746 0.5746 1.4864 1.4864 3.1545 3.1545 3.4267 3.4267 4.0241 4.0241 4.2642 4.2642 4.2753 4.2753 4.5280 4.5280 4.7700 4.7700 4.9169 4.9169 5.1149 5.1149 5.4719 5.4719 6.7327 6.7327 7.0962 7.0962 7.2077 7.2077 k =-0.0588 0.0482-0.0000 ( 8532 PWs) bands (ev): -1.6210 -1.6210 0.5781 0.5781 1.4934 1.4934 3.1257 3.1257 3.4340 3.4340 4.0348 4.0348 4.2290 4.2290 4.2566 4.2566 4.5278 4.5278 4.7691 4.7691 4.9522 4.9522 5.1024 5.1024 5.4955 5.4955 6.7074 6.7074 7.0847 7.0847 7.1944 7.1944 k =-0.0735 0.0603-0.0000 ( 8532 PWs) bands (ev): -1.6086 -1.6086 0.5823 0.5823 1.5023 1.5023 3.0904 3.0904 3.4432 3.4432 4.0481 4.0481 4.1796 4.1796 4.2401 4.2401 4.5293 4.5293 4.7698 4.7698 4.9925 4.9925 5.0894 5.0894 5.5226 5.5226 6.6779 6.6779 7.0694 7.0694 7.1770 7.1770 k =-0.0882 0.0724-0.0000 ( 8526 PWs) bands (ev): -1.5937 -1.5937 0.5872 0.5872 1.5132 1.5132 3.0497 3.0497 3.4543 3.4543 4.0617 4.0617 4.1254 4.1254 4.2207 4.2207 4.5327 4.5327 4.7732 4.7732 5.0297 5.0297 5.0829 5.0829 5.5521 5.5521 6.6458 6.6458 7.0500 7.0500 7.1560 7.1560 k =-0.1029 0.0844-0.0000 ( 8530 PWs) bands (ev): -1.5763 -1.5763 0.5926 0.5926 1.5258 1.5258 3.0045 3.0045 3.4670 3.4670 4.0460 4.0460 4.0978 4.0978 4.1984 4.1984 4.5385 4.5385 4.7797 4.7797 5.0368 5.0368 5.1094 5.1094 5.5828 5.5828 6.6122 6.6122 7.0263 7.0263 7.1318 7.1318 k =-0.1176 0.0965-0.0000 ( 8532 PWs) bands (ev): -1.5566 -1.5566 0.5982 0.5982 1.5402 1.5402 2.9558 2.9558 3.4812 3.4812 3.9843 3.9843 4.1150 4.1150 4.1742 4.1742 4.5465 4.5465 4.7898 4.7898 5.0231 5.0231 5.1585 5.1585 5.6140 5.6140 6.5781 6.5781 6.9983 6.9983 7.1054 7.1054 k =-0.1324 0.1085-0.0000 ( 8546 PWs) bands (ev): -1.5347 -1.5347 0.6038 0.6038 1.5563 1.5563 2.9045 2.9045 3.4967 3.4967 3.9152 3.9152 4.1385 4.1385 4.1504 4.1504 4.5565 4.5565 4.8034 4.8034 5.0058 5.0058 5.2129 5.2129 5.6446 5.6446 6.5442 6.5442 6.9661 6.9661 7.0775 7.0775 k =-0.1471 0.1206-0.0000 ( 8556 PWs) bands (ev): -1.5109 -1.5109 0.6093 0.6093 1.5739 1.5739 2.8515 2.8515 3.5133 3.5133 3.8437 3.8437 4.1230 4.1230 4.1693 4.1693 4.5686 4.5686 4.8204 4.8204 4.9880 4.9880 5.2692 5.2692 5.6738 5.6738 6.5114 6.5114 6.9304 6.9304 7.0492 7.0492 k =-0.1618 0.1326-0.0000 ( 8572 PWs) bands (ev): -1.4852 -1.4852 0.6143 0.6143 1.5931 1.5931 2.7974 2.7974 3.5307 3.5307 3.7714 3.7714 4.0995 4.0995 4.2005 4.2005 4.5823 4.5823 4.8401 4.8401 4.9710 4.9710 5.3261 5.3261 5.7006 5.7006 6.4801 6.4801 6.8925 6.8925 7.0208 7.0208 k =-0.1765 0.1447-0.0000 ( 8568 PWs) bands (ev): -1.4580 -1.4580 0.6188 0.6188 1.6137 1.6137 2.7428 2.7428 3.5488 3.5488 3.6994 3.6994 4.0785 4.0785 4.2346 4.2346 4.5975 4.5975 4.8613 4.8613 4.9561 4.9561 5.3831 5.3831 5.7237 5.7237 6.4509 6.4509 6.8542 6.8542 6.9928 6.9928 k =-0.1912 0.1568-0.0000 ( 8554 PWs) bands (ev): -1.4295 -1.4295 0.6223 0.6223 1.6356 1.6356 2.6884 2.6884 3.5672 3.5672 3.6283 3.6283 4.0611 4.0611 4.2712 4.2712 4.6140 4.6140 4.8812 4.8812 4.9462 4.9462 5.4397 5.4397 5.7417 5.7417 6.4243 6.4243 6.8177 6.8177 6.9653 6.9653 k =-0.2059 0.1688-0.0000 ( 8566 PWs) bands (ev): -1.3998 -1.3998 0.6249 0.6249 1.6588 1.6588 2.6345 2.6345 3.5582 3.5582 3.5866 3.5866 4.0481 4.0481 4.3101 4.3101 4.6314 4.6314 4.8923 4.8923 4.9485 4.9485 5.4956 5.4956 5.7529 5.7529 6.4009 6.4009 6.7856 6.7856 6.9386 6.9386 k =-0.2206 0.1809-0.0000 ( 8574 PWs) bands (ev): -1.3694 -1.3694 0.6262 0.6262 1.6831 1.6831 2.5815 2.5815 3.4910 3.4910 3.6055 3.6055 4.0401 4.0401 4.3511 4.3511 4.6495 4.6495 4.8907 4.8907 4.9666 4.9666 5.5506 5.5506 5.7559 5.7559 6.3810 6.3810 6.7601 6.7601 6.9128 6.9128 k =-0.2353 0.1929-0.0000 ( 8570 PWs) bands (ev): -1.3384 -1.3384 0.6263 0.6263 1.7086 1.7086 2.5299 2.5299 3.4259 3.4259 3.6251 3.6251 4.0374 4.0374 4.3940 4.3940 4.6680 4.6680 4.8845 4.8845 4.9922 4.9922 5.6046 5.6046 5.7495 5.7495 6.3651 6.3651 6.7432 6.7432 6.8882 6.8882 k =-0.2500 0.2050-0.0000 ( 8582 PWs) bands (ev): -1.3071 -1.3071 0.6249 0.6249 1.7350 1.7350 2.4798 2.4798 3.3635 3.3635 3.6455 3.6455 4.0397 4.0397 4.4385 4.4385 4.6868 4.6868 4.8785 4.8785 5.0199 5.0199 5.6573 5.6573 5.7332 5.7332 6.3536 6.3536 6.7357 6.7357 6.8650 6.8650 k =-0.2647 0.2171-0.0000 ( 8576 PWs) bands (ev): -1.2758 -1.2758 0.6222 0.6222 1.7625 1.7625 2.4316 2.4316 3.3038 3.3038 3.6670 3.6670 4.0468 4.0468 4.4843 4.4843 4.7056 4.7056 4.8743 4.8743 5.0472 5.0472 5.7072 5.7072 5.7092 5.7092 6.3470 6.3470 6.7371 6.7371 6.8435 6.8435 k =-0.2794 0.2291-0.0000 ( 8566 PWs) bands (ev): -1.2449 -1.2449 0.6182 0.6182 1.7909 1.7909 2.3855 2.3855 3.2470 3.2470 3.6902 3.6902 4.0579 4.0579 4.5312 4.5312 4.7241 4.7241 4.8724 4.8724 5.0730 5.0730 5.6740 5.6740 5.7592 5.7592 6.3455 6.3455 6.7453 6.7453 6.8238 6.8238 k =-0.2941 0.2412-0.0000 ( 8574 PWs) bands (ev): -1.2145 -1.2145 0.6129 0.6129 1.8202 1.8202 2.3417 2.3417 3.1931 3.1931 3.7155 3.7155 4.0723 4.0723 4.5787 4.5787 4.7424 4.7424 4.8730 4.8730 5.0962 5.0962 5.6346 5.6346 5.8081 5.8081 6.3495 6.3495 6.7566 6.7566 6.8061 6.8061 k =-0.3088 0.2532-0.0000 ( 8574 PWs) bands (ev): -1.1851 -1.1851 0.6066 0.6066 1.8503 1.8503 2.3003 2.3003 3.1419 3.1419 3.7431 3.7431 4.0893 4.0893 4.6265 4.6265 4.7601 4.7601 4.8757 4.8757 5.1158 5.1158 5.5921 5.5921 5.8557 5.8557 6.3590 6.3590 6.7655 6.7655 6.7903 6.7903 k =-0.3235 0.2653-0.0000 ( 8582 PWs) bands (ev): -1.1568 -1.1568 0.5993 0.5993 1.8812 1.8812 2.2616 2.2616 3.0933 3.0933 3.7733 3.7733 4.1079 4.1079 4.6741 4.6741 4.7773 4.7773 4.8800 4.8800 5.1310 5.1310 5.5491 5.5491 5.9017 5.9017 6.3738 6.3738 6.7644 6.7644 6.7765 6.7765 k =-0.3382 0.2773-0.0000 ( 8576 PWs) bands (ev): -1.1299 -1.1299 0.5913 0.5913 1.9128 1.9128 2.2256 2.2256 3.0473 3.0473 3.8060 3.8060 4.1274 4.1274 4.7210 4.7210 4.7938 4.7938 4.8852 4.8852 5.1415 5.1415 5.5085 5.5085 5.9461 5.9461 6.3933 6.3933 6.7410 6.7410 6.7691 6.7691 k =-0.3529 0.2894-0.0000 ( 8572 PWs) bands (ev): -1.1046 -1.1046 0.5829 0.5829 1.9449 1.9449 2.1926 2.1926 3.0035 3.0035 3.8411 3.8411 4.1471 4.1471 4.7666 4.7666 4.8093 4.8093 4.8901 4.8901 5.1467 5.1467 5.4733 5.4733 5.9886 5.9886 6.4165 6.4165 6.6949 6.6949 6.7647 6.7647 k =-0.3676 0.3015-0.0000 ( 8576 PWs) bands (ev): -1.0812 -1.0812 0.5743 0.5743 1.9772 1.9772 2.1626 2.1626 2.9619 2.9619 3.8782 3.8782 4.1663 4.1663 4.8104 4.8104 4.8240 4.8240 4.8934 4.8934 5.1468 5.1468 5.4465 5.4465 6.0289 6.0289 6.4416 6.4416 6.6291 6.6291 6.7630 6.7630 k =-0.3824 0.3135-0.0000 ( 8580 PWs) bands (ev): -1.0598 -1.0598 0.5658 0.5658 2.0092 2.0092 2.1361 2.1361 2.9225 2.9225 3.9167 3.9167 4.1845 4.1845 4.8366 4.8366 4.8521 4.8521 4.8940 4.8940 5.1420 5.1420 5.4309 5.4309 6.0667 6.0667 6.4627 6.4627 6.5539 6.5539 6.7645 6.7645 k =-0.3971 0.3256-0.0000 ( 8590 PWs) bands (ev): -1.0406 -1.0406 0.5576 0.5576 2.0396 2.0396 2.1139 2.1139 2.8852 2.8852 3.9558 3.9558 4.2012 4.2012 4.8479 4.8479 4.8866 4.8866 4.8948 4.8948 5.1328 5.1328 5.4286 5.4286 6.1017 6.1017 6.4321 6.4321 6.5221 6.5221 6.7692 6.7692 k =-0.4118 0.3376-0.0000 ( 8596 PWs) bands (ev): -1.0238 -1.0238 0.5499 0.5499 2.0626 2.0626 2.1016 2.1016 2.8502 2.8502 3.9947 3.9947 4.2158 4.2158 4.8562 4.8562 4.8845 4.8845 4.9262 4.9262 5.1202 5.1202 5.4404 5.4404 6.1333 6.1333 6.3437 6.3437 6.5439 6.5439 6.7768 6.7768 k =-0.4265 0.3497-0.0000 ( 8600 PWs) bands (ev): -1.0094 -1.0094 0.5431 0.5431 2.0618 2.0618 2.1145 2.1145 2.8181 2.8181 4.0322 4.0322 4.2280 4.2280 4.8578 4.8578 4.8813 4.8813 4.9566 4.9566 5.1052 5.1052 5.4659 5.4659 6.1610 6.1610 6.2474 6.2474 6.5723 6.5723 6.7866 6.7866 k =-0.4412 0.3618-0.0000 ( 8594 PWs) bands (ev): -0.9975 -0.9975 0.5371 0.5371 2.0506 2.0506 2.1385 2.1385 2.7893 2.7893 4.0668 4.0668 4.2375 4.2375 4.8509 4.8509 4.8838 4.8838 4.9822 4.9822 5.0896 5.0896 5.5037 5.5037 6.1512 6.1512 6.1845 6.1845 6.6015 6.6015 6.7977 6.7977 k =-0.4559 0.3738-0.0000 ( 8590 PWs) bands (ev): -0.9882 -0.9882 0.5324 0.5324 2.0402 2.0402 2.1612 2.1612 2.7649 2.7649 4.0970 4.0970 4.2441 4.2441 4.8412 4.8412 4.8881 4.8881 5.0023 5.0023 5.0751 5.0751 5.5514 5.5514 6.0582 6.0582 6.2033 6.2033 6.6300 6.6300 6.8088 6.8088 k =-0.4706 0.3859-0.0000 ( 8588 PWs) bands (ev): -0.9815 -0.9815 0.5289 0.5289 2.0325 2.0325 2.1792 2.1792 2.7461 2.7461 4.1210 4.1210 4.2480 4.2480 4.8326 4.8326 4.8917 4.8917 5.0162 5.0162 5.0637 5.0637 5.6058 5.6058 5.9718 5.9718 6.2170 6.2170 6.6558 6.6558 6.8189 6.8189 k =-0.4853 0.3979-0.0000 ( 8594 PWs) bands (ev): -0.9775 -0.9775 0.5267 0.5267 2.0277 2.0277 2.1909 2.1909 2.7342 2.7342 4.1367 4.1367 4.2498 4.2498 4.8268 4.8268 4.8941 4.8941 5.0236 5.0236 5.0571 5.0571 5.6592 5.6592 5.8993 5.8993 6.2254 6.2254 6.6754 6.6754 6.8269 6.8269 k =-0.5000 0.4100-0.0000 ( 8616 PWs) bands (ev): -0.9762 -0.9762 0.5260 0.5260 2.0262 2.0262 2.1949 2.1949 2.7301 2.7301 4.1422 4.1422 4.2502 4.2502 4.8248 4.8248 4.8949 4.8949 5.0257 5.0257 5.0553 5.0553 5.6869 5.6869 5.8652 5.8652 6.2282 6.2282 6.6830 6.6830 6.8309 6.8309 k =-0.5000 0.4100-0.0000 ( 8616 PWs) bands (ev): -0.9762 -0.9762 0.5260 0.5260 2.0262 2.0262 2.1949 2.1949 2.7301 2.7301 4.1422 4.1422 4.2502 4.2502 4.8248 4.8248 4.8949 4.8949 5.0257 5.0257 5.0553 5.0553 5.6869 5.6869 5.8652 5.8652 6.2282 6.2282 6.6830 6.6830 6.8309 6.8309 k =-0.4883 0.4243-0.0000 ( 8620 PWs) bands (ev): -0.9765 -0.9765 0.5241 0.5241 2.0272 2.0272 2.1973 2.1973 2.7321 2.7321 4.1433 4.1433 4.2467 4.2467 4.7855 4.7855 4.8865 4.8865 5.0360 5.0360 5.0915 5.0915 5.6806 5.6806 5.8693 5.8693 6.2276 6.2276 6.6832 6.6832 6.8303 6.8303 k =-0.4766 0.4385-0.0000 ( 8610 PWs) bands (ev): -0.9776 -0.9776 0.5183 0.5183 2.0304 2.0304 2.2043 2.2043 2.7382 2.7382 4.1467 4.1467 4.2358 4.2358 4.7053 4.7053 4.8662 4.8662 5.0559 5.0559 5.1689 5.1689 5.6620 5.6620 5.8815 5.8815 6.2260 6.2260 6.6843 6.6843 6.8289 6.8289 k =-0.4649 0.4528-0.0000 ( 8600 PWs) bands (ev): -0.9793 -0.9793 0.5089 0.5089 2.0357 2.0357 2.2157 2.2157 2.7484 2.7484 4.1523 4.1523 4.2169 4.2169 4.6164 4.6164 4.8395 4.8395 5.0809 5.0809 5.2548 5.2548 5.6329 5.6329 5.9016 5.9016 6.2233 6.2233 6.6866 6.6866 6.8265 6.8265 k =-0.4532 0.4671-0.0000 ( 8600 PWs) bands (ev): -0.9819 -0.9819 0.4963 0.4963 2.0431 2.0431 2.2310 2.2310 2.7625 2.7625 4.1600 4.1600 4.1885 4.1885 4.5298 4.5298 4.8094 4.8094 5.1084 5.1084 5.3392 5.3392 5.5952 5.5952 5.9292 5.9292 6.2192 6.2192 6.6911 6.6911 6.8232 6.8232 k =-0.4415 0.4813-0.0000 ( 8604 PWs) bands (ev): -0.9853 -0.9853 0.4808 0.4808 2.0525 2.0525 2.2496 2.2496 2.7807 2.7807 4.1473 4.1473 4.1710 4.1710 4.4515 4.4515 4.7773 4.7773 5.1371 5.1371 5.4185 5.4185 5.5512 5.5512 5.9638 5.9638 6.2136 6.2136 6.6986 6.6986 6.8190 6.8190 k =-0.4298 0.4956-0.0000 ( 8586 PWs) bands (ev): -0.9896 -0.9896 0.4630 0.4630 2.0640 2.0640 2.2709 2.2709 2.8029 2.8029 4.0938 4.0938 4.1829 4.1829 4.3853 4.3853 4.7440 4.7440 5.1664 5.1664 5.4875 5.4875 5.5060 5.5060 6.0043 6.0043 6.2063 6.2063 6.7097 6.7097 6.8141 6.8141 k =-0.4181 0.5099-0.0000 ( 8582 PWs) bands (ev): -0.9949 -0.9949 0.4434 0.4434 2.0774 2.0774 2.2939 2.2939 2.8289 2.8289 4.0273 4.0273 4.1971 4.1971 4.3323 4.3323 4.7098 4.7098 5.1958 5.1958 5.4497 5.4497 5.5571 5.5571 6.0492 6.0492 6.1969 6.1969 6.7246 6.7246 6.8090 6.8090 k =-0.4181 0.5099-0.0000 ( 8582 PWs) bands (ev): -0.9949 -0.9949 0.4434 0.4434 2.0774 2.0774 2.2939 2.2939 2.8289 2.8289 4.0273 4.0273 4.1971 4.1971 4.3323 4.3323 4.7098 4.7098 5.1958 5.1958 5.4497 5.4497 5.5571 5.5571 6.0492 6.0492 6.1969 6.1969 6.7246 6.7246 6.8090 6.8090 k =-0.4181 0.5099 0.0189 ( 8576 PWs) bands (ev): -0.9939 -0.9939 0.4424 0.4424 2.0730 2.0730 2.2984 2.2984 2.8309 2.8309 4.0259 4.0259 4.1984 4.1984 4.3343 4.3343 4.7092 4.7092 5.1872 5.1872 5.4508 5.4508 5.5591 5.5591 6.0549 6.0549 6.1944 6.1944 6.7262 6.7262 6.8103 6.8103 k =-0.4181 0.5099 0.0377 ( 8580 PWs) bands (ev): -0.9912 -0.9912 0.4394 0.4394 2.0611 2.0611 2.3109 2.3109 2.8369 2.8369 4.0216 4.0216 4.2023 4.2023 4.3403 4.3403 4.7077 4.7077 5.1622 5.1622 5.4540 5.4540 5.5647 5.5647 6.0712 6.0712 6.1869 6.1869 6.7306 6.7306 6.8143 6.8143 k =-0.4181 0.5099 0.0566 ( 8590 PWs) bands (ev): -0.9867 -0.9867 0.4343 0.4343 2.0440 2.0440 2.3290 2.3290 2.8469 2.8469 4.0139 4.0139 4.2087 4.2087 4.3503 4.3503 4.7060 4.7060 5.1232 5.1232 5.4594 5.4594 5.5734 5.5734 6.0961 6.0961 6.1745 6.1745 6.7377 6.7377 6.8206 6.8206 k =-0.4181 0.5099 0.0754 ( 8585 PWs) bands (ev): -0.9803 -0.9803 0.4272 0.4272 2.0242 2.0242 2.3504 2.3504 2.8608 2.8608 4.0020 4.0020 4.2176 4.2176 4.3646 4.3646 4.7054 4.7054 5.0729 5.0729 5.4669 5.4669 5.5844 5.5844 6.1239 6.1239 6.1602 6.1602 6.7471 6.7471 6.8288 6.8288 k =-0.4181 0.5099 0.0943 ( 8588 PWs) bands (ev): -0.9722 -0.9722 0.4178 0.4178 2.0034 2.0034 2.3735 2.3735 2.8786 2.8786 3.9853 3.9853 4.2289 4.2289 4.3831 4.3831 4.7071 4.7071 5.0141 5.0141 5.4763 5.4763 5.5973 5.5973 6.1226 6.1226 6.1735 6.1735 6.7583 6.7583 6.8376 6.8376 k =-0.4181 0.5099 0.1131 ( 8585 PWs) bands (ev): -0.9622 -0.9622 0.4062 0.4062 1.9829 1.9829 2.3972 2.3972 2.9002 2.9002 3.9630 3.9630 4.2425 4.2425 4.4059 4.4059 4.7127 4.7127 4.9489 4.9489 5.4873 5.4873 5.6120 5.6120 6.0947 6.0947 6.2097 6.2097 6.7704 6.7704 6.8429 6.8429 k =-0.4181 0.5099 0.1320 ( 8581 PWs) bands (ev): -0.9505 -0.9505 0.3923 0.3923 1.9637 1.9637 2.4209 2.4209 2.9256 2.9256 3.9348 3.9348 4.2583 4.2583 4.4329 4.4329 4.7232 4.7232 4.8792 4.8792 5.4995 5.4995 5.6282 5.6282 6.0595 6.0595 6.2479 6.2479 6.7813 6.7813 6.8337 6.8337 k =-0.4181 0.5099 0.1508 ( 8582 PWs) bands (ev): -0.9370 -0.9370 0.3760 0.3760 1.9464 1.9464 2.4441 2.4441 2.9547 2.9547 3.9008 3.9008 4.2761 4.2761 4.4636 4.4636 4.7388 4.7388 4.8074 4.8074 5.5124 5.5124 5.6460 5.6460 6.0198 6.0198 6.2844 6.2844 6.7881 6.7881 6.8171 6.8171 k =-0.4181 0.5099 0.1697 ( 8580 PWs) bands (ev): -0.9217 -0.9217 0.3572 0.3572 1.9317 1.9317 2.4665 2.4665 2.9874 2.9874 3.8612 3.8612 4.2957 4.2957 4.4978 4.4978 4.7247 4.7247 4.7702 4.7702 5.5249 5.5249 5.6651 5.6651 5.9774 5.9774 6.3176 6.3176 6.7876 6.7876 6.8037 6.8037 k =-0.4181 0.5099 0.1885 ( 8579 PWs) bands (ev): -0.9047 -0.9047 0.3359 0.3359 1.9199 1.9199 2.4877 2.4877 3.0236 3.0236 3.8169 3.8169 4.3170 4.3170 4.5350 4.5350 4.6509 4.6509 4.7987 4.7987 5.5357 5.5357 5.6854 5.6854 5.9349 5.9349 6.3462 6.3462 6.7803 6.7803 6.7935 6.7935 k =-0.4181 0.5099 0.2074 ( 8577 PWs) bands (ev): -0.8859 -0.8859 0.3122 0.3122 1.9113 1.9113 2.5077 2.5077 3.0632 3.0632 3.7687 3.7687 4.3393 4.3393 4.5716 4.5716 4.5772 4.5772 4.8376 4.8376 5.5425 5.5425 5.7069 5.7069 5.8954 5.8954 6.3696 6.3696 6.7672 6.7672 6.7855 6.7855 k =-0.4181 0.5099 0.2262 ( 8570 PWs) bands (ev): -0.8655 -0.8655 0.2860 0.2860 1.9063 1.9063 2.5261 2.5261 3.1060 3.1060 3.7179 3.7179 4.3621 4.3621 4.4967 4.4967 4.6171 4.6171 4.8843 4.8843 5.5424 5.5424 5.7293 5.7293 5.8627 5.8627 6.3876 6.3876 6.7464 6.7464 6.7818 6.7818 k =-0.4181 0.5099 0.2451 ( 8559 PWs) bands (ev): -0.8433 -0.8433 0.2574 0.2574 1.9050 1.9050 2.5428 2.5428 3.1518 3.1518 3.6655 3.6655 4.3817 4.3817 4.4233 4.4233 4.6615 4.6615 4.9382 4.9382 5.5325 5.5325 5.7521 5.7521 5.8409 5.8409 6.3997 6.3997 6.7192 6.7192 6.7818 6.7818 k =-0.4181 0.5099 0.2639 ( 8552 PWs) bands (ev): -0.8195 -0.8195 0.2265 0.2265 1.9076 1.9076 2.5573 2.5573 3.2006 3.2006 3.6130 3.6130 4.3379 4.3379 4.4133 4.4133 4.7079 4.7079 4.9988 4.9988 5.5119 5.5119 5.7744 5.7744 5.8324 5.8324 6.4054 6.4054 6.6878 6.6878 6.7847 6.7847 k =-0.4181 0.5099 0.2828 ( 8550 PWs) bands (ev): -0.7941 -0.7941 0.1935 0.1935 1.9140 1.9140 2.5693 2.5693 3.2521 3.2521 3.5617 3.5617 4.2635 4.2635 4.4333 4.4333 4.7566 4.7566 5.0654 5.0654 5.4828 5.4828 5.7947 5.7947 5.8369 5.8369 6.4030 6.4030 6.6549 6.6549 6.7901 6.7901 k =-0.4181 0.5099 0.3016 ( 8551 PWs) bands (ev): -0.7670 -0.7670 0.1585 0.1585 1.9244 1.9244 2.5781 2.5781 3.3058 3.3058 3.5133 3.5133 4.1893 4.1893 4.4517 4.4517 4.8075 4.8075 5.1373 5.1373 5.4496 5.4496 5.8112 5.8112 5.8522 5.8522 6.3903 6.3903 6.6243 6.6243 6.7975 6.7975 k =-0.4181 0.5099 0.3205 ( 8550 PWs) bands (ev): -0.7384 -0.7384 0.1217 0.1217 1.9386 1.9386 2.5830 2.5830 3.3607 3.3607 3.4701 3.4701 4.1163 4.1163 4.4659 4.4659 4.8608 4.8608 5.2136 5.2136 5.4168 5.4168 5.8241 5.8241 5.8738 5.8738 6.3646 6.3646 6.5998 6.5998 6.8062 6.8062 k =-0.4181 0.5099 0.3393 ( 8555 PWs) bands (ev): -0.7083 -0.7083 0.0834 0.0834 1.9565 1.9565 2.5834 2.5834 3.4041 3.4041 3.4461 3.4461 4.0450 4.0450 4.4740 4.4740 4.9165 4.9165 5.2934 5.2934 5.3884 5.3884 5.8337 5.8337 5.8978 5.8978 6.3254 6.3254 6.5835 6.5835 6.8153 6.8153 k =-0.4181 0.5099 0.3582 ( 8557 PWs) bands (ev): -0.6768 -0.6768 0.0438 0.0438 1.9780 1.9780 2.5783 2.5783 3.3886 3.3886 3.4898 3.4898 3.9757 3.9757 4.4742 4.4742 4.9746 4.9746 5.3636 5.3636 5.3797 5.3797 5.8388 5.8388 5.9221 5.9221 6.2750 6.2750 6.5745 6.5745 6.8227 6.8227 k =-0.4181 0.5099 0.3770 ( 8555 PWs) bands (ev): -0.6438 -0.6438 0.0030 0.0030 2.0031 2.0031 2.5671 2.5671 3.3659 3.3659 3.5506 3.5506 3.9088 3.9088 4.4650 4.4650 5.0351 5.0351 5.3546 5.3546 5.4615 5.4615 5.8379 5.8379 5.9448 5.9448 6.2172 6.2172 6.5713 6.5713 6.8256 6.8256 k =-0.4181 0.5099 0.3959 ( 8554 PWs) bands (ev): -0.6094 -0.6094 -0.0386 -0.0386 2.0314 2.0314 2.5495 2.5495 3.3507 3.3507 3.6138 3.6138 3.8447 3.8447 4.4455 4.4455 5.0979 5.0979 5.3541 5.3541 5.5464 5.5464 5.8300 5.8300 5.9627 5.9627 6.1567 6.1567 6.5726 6.5726 6.8232 6.8232 k =-0.4181 0.5099 0.4147 ( 8554 PWs) bands (ev): -0.5738 -0.5738 -0.0809 -0.0809 2.0627 2.0627 2.5256 2.5256 3.3443 3.3443 3.6765 3.6765 3.7854 3.7854 4.4158 4.4158 5.1630 5.1630 5.3645 5.3645 5.6305 5.6305 5.8141 5.8141 5.9684 5.9684 6.1020 6.1020 6.5785 6.5785 6.8185 6.8185 k =-0.4181 0.5099 0.4336 ( 8545 PWs) bands (ev): -0.5369 -0.5369 -0.1237 -0.1237 2.0968 2.0968 2.4960 2.4960 3.3469 3.3469 3.7056 3.7056 3.7638 3.7638 4.3767 4.3767 5.2303 5.2303 5.3852 5.3852 5.7115 5.7115 5.7905 5.7905 5.9450 5.9450 6.0702 6.0702 6.5899 6.5899 6.8151 6.8151 k =-0.4181 0.5099 0.4524 ( 8548 PWs) bands (ev): -0.4989 -0.4989 -0.1667 -0.1667 2.1335 2.1335 2.4616 2.4616 3.3579 3.3579 3.6589 3.6589 3.8217 3.8217 4.3297 4.3297 5.2995 5.2995 5.4146 5.4146 5.7583 5.7583 5.7876 5.7876 5.8917 5.8917 6.0628 6.0628 6.6083 6.6083 6.8155 6.8155 k =-0.4181 0.5099 0.4713 ( 8548 PWs) bands (ev): -0.4598 -0.4598 -0.2097 -0.2097 2.1723 2.1723 2.4235 2.4235 3.3765 3.3765 3.6071 3.6071 3.8885 3.8885 4.2762 4.2762 5.3705 5.3705 5.4511 5.4511 5.7214 5.7214 5.8113 5.8113 5.8687 5.8687 6.0609 6.0609 6.6358 6.6358 6.8201 6.8201 k =-0.4181 0.5099 0.4902 ( 8550 PWs) bands (ev): -0.4198 -0.4198 -0.2527 -0.2527 2.2130 2.2130 2.3828 2.3828 3.4020 3.4020 3.5578 3.5578 3.9563 3.9563 4.2177 4.2177 5.4430 5.4430 5.4928 5.4928 5.6793 5.6793 5.7433 5.7433 5.9244 5.9244 6.0542 6.0542 6.6741 6.6741 6.8273 6.8273 k =-0.4181 0.5099 0.5090 ( 8552 PWs) bands (ev): -0.3790 -0.3790 -0.2953 -0.2953 2.2549 2.2549 2.3406 2.3406 3.4336 3.4336 3.5120 3.5120 4.0239 4.0239 4.1554 4.1554 5.5160 5.5160 5.5376 5.5376 5.6343 5.6343 5.6696 5.6696 5.9739 5.9739 6.0386 6.0386 6.7234 6.7234 6.8253 6.8253 k =-0.4181 0.5099 0.5279 ( 8558 PWs) bands (ev): -0.3374 -0.3374 -0.3374 -0.3374 2.2977 2.2977 2.2977 2.2977 3.4704 3.4704 3.4704 3.4704 4.0905 4.0905 4.0905 4.0905 5.5753 5.5753 5.5754 5.5754 5.6032 5.6032 5.6032 5.6032 6.0121 6.0121 6.0121 6.0121 6.7806 6.7806 6.7806 6.7806 k =-0.4181 0.5099 0.5279 ( 8558 PWs) bands (ev): -0.3374 -0.3374 -0.3374 -0.3374 2.2977 2.2977 2.2977 2.2977 3.4704 3.4704 3.4704 3.4704 4.0905 4.0905 4.0905 4.0905 5.5753 5.5753 5.5754 5.5754 5.6032 5.6032 5.6032 5.6032 6.0121 6.0121 6.0121 6.0121 6.7806 6.7806 6.7806 6.7806 k =-0.4298 0.4956 0.5279 ( 8558 PWs) bands (ev): -0.3365 -0.3365 -0.3365 -0.3365 2.3486 2.3486 2.3486 2.3486 3.4063 3.4063 3.4063 3.4063 4.0725 4.0725 4.0725 4.0725 5.6173 5.6173 5.6173 5.6173 5.6521 5.6521 5.6521 5.6521 6.0094 6.0094 6.0094 6.0094 6.7637 6.7637 6.7637 6.7637 k =-0.4415 0.4813 0.5279 ( 8558 PWs) bands (ev): -0.3357 -0.3357 -0.3357 -0.3357 2.3973 2.3973 2.3973 2.3973 3.3465 3.3465 3.3465 3.3465 4.0569 4.0569 4.0569 4.0569 5.6560 5.6560 5.6560 5.6560 5.6962 5.6962 5.6962 5.6962 6.0129 6.0129 6.0129 6.0129 6.7450 6.7450 6.7450 6.7450 k =-0.4532 0.4671 0.5279 ( 8550 PWs) bands (ev): -0.3350 -0.3350 -0.3350 -0.3350 2.4424 2.4424 2.4424 2.4424 3.2924 3.2924 3.2924 3.2924 4.0440 4.0440 4.0440 4.0440 5.6908 5.6908 5.6908 5.6908 5.7322 5.7322 5.7322 5.7322 6.0232 6.0232 6.0232 6.0232 6.7254 6.7254 6.7254 6.7254 k =-0.4649 0.4528 0.5279 ( 8560 PWs) bands (ev): -0.3346 -0.3346 -0.3346 -0.3346 2.4820 2.4820 2.4820 2.4820 3.2458 3.2458 3.2458 3.2458 4.0339 4.0339 4.0339 4.0339 5.7201 5.7201 5.7201 5.7201 5.7590 5.7590 5.7590 5.7590 6.0388 6.0388 6.0388 6.0388 6.7062 6.7062 6.7062 6.7062 k =-0.4766 0.4385 0.5279 ( 8560 PWs) bands (ev): -0.3342 -0.3342 -0.3342 -0.3342 2.5136 2.5136 2.5136 2.5136 3.2093 3.2093 3.2093 3.2093 4.0266 4.0266 4.0266 4.0266 5.7420 5.7420 5.7420 5.7420 5.7771 5.7771 5.7771 5.7771 6.0557 6.0557 6.0557 6.0557 6.6898 6.6898 6.6898 6.6898 k =-0.4883 0.4243 0.5279 ( 8544 PWs) bands (ev): -0.3340 -0.3340 -0.3340 -0.3340 2.5343 2.5343 2.5343 2.5343 3.1857 3.1857 3.1857 3.1857 4.0222 4.0222 4.0222 4.0222 5.7552 5.7552 5.7552 5.7552 5.7878 5.7878 5.7878 5.7878 6.0689 6.0689 6.0689 6.0689 6.6785 6.6785 6.6785 6.6785 k =-0.5000 0.4100 0.5279 ( 8528 PWs) bands (ev): -0.3340 -0.3340 -0.3340 -0.3340 2.5415 2.5415 2.5415 2.5415 3.1775 3.1775 3.1775 3.1775 4.0207 4.0207 4.0207 4.0207 5.7596 5.7596 5.7596 5.7596 5.7914 5.7914 5.7914 5.7914 6.0739 6.0739 6.0739 6.0739 6.6744 6.6744 6.6744 6.6744 k =-0.5000 0.4100 0.5279 ( 8528 PWs) bands (ev): -0.3340 -0.3340 -0.3340 -0.3340 2.5415 2.5415 2.5415 2.5415 3.1775 3.1775 3.1775 3.1775 4.0207 4.0207 4.0207 4.0207 5.7596 5.7596 5.7596 5.7596 5.7914 5.7914 5.7914 5.7914 6.0739 6.0739 6.0739 6.0739 6.6744 6.6744 6.6744 6.6744 k =-0.5000 0.4100 0.5090 ( 8536 PWs) bands (ev): -0.3745 -0.3745 -0.2927 -0.2927 2.5367 2.5367 2.5384 2.5384 3.1747 3.1747 3.1933 3.1933 3.9541 3.9541 4.0850 4.0850 5.7169 5.7169 5.7414 5.7414 5.8026 5.8026 5.8323 5.8323 6.0269 6.0269 6.1167 6.1167 6.6002 6.6002 6.6935 6.6935 k =-0.5000 0.4100 0.4902 ( 8544 PWs) bands (ev): -0.4143 -0.4143 -0.2510 -0.2510 2.5241 2.5241 2.5283 2.5283 3.1850 3.1850 3.2211 3.2211 3.8860 3.8860 4.1460 4.1460 5.6687 5.6687 5.7023 5.7023 5.8076 5.8076 5.8865 5.8865 5.9766 5.9766 6.1552 6.1552 6.5400 6.5400 6.6753 6.6753 k =-0.5000 0.4100 0.4713 ( 8558 PWs) bands (ev): -0.4533 -0.4533 -0.2089 -0.2089 2.5047 2.5047 2.5128 2.5128 3.2073 3.2073 3.2594 3.2594 3.8172 3.8172 4.2027 4.2027 5.6253 5.6253 5.6576 5.6576 5.7931 5.7931 5.9114 5.9114 5.9524 5.9524 6.1894 6.1894 6.5026 6.5026 6.6581 6.6581 k =-0.5000 0.4100 0.4524 ( 8558 PWs) bands (ev): -0.4913 -0.4913 -0.1664 -0.1664 2.4800 2.4800 2.4933 2.4933 3.2400 3.2400 3.3063 3.3063 3.7483 3.7483 4.2539 4.2539 5.5889 5.5889 5.6100 5.6100 5.7553 5.7553 5.8617 5.8617 6.0002 6.0002 6.2192 6.2192 6.4893 6.4893 6.6435 6.6435 k =-0.5000 0.4100 0.4336 ( 8562 PWs) bands (ev): -0.5284 -0.5284 -0.1238 -0.1238 2.4517 2.4517 2.4715 2.4715 3.2814 3.2814 3.3600 3.3600 3.6800 3.6800 4.2984 4.2984 5.5600 5.5600 5.5621 5.5621 5.6950 5.6950 5.8103 5.8103 6.0475 6.0475 6.2445 6.2445 6.4963 6.4963 6.6315 6.6315 k =-0.5000 0.4100 0.4147 ( 8576 PWs) bands (ev): -0.5643 -0.5643 -0.0812 -0.0812 2.4212 2.4212 2.4485 2.4485 3.3300 3.3300 3.4181 3.4181 3.6139 3.6139 4.3349 4.3349 5.5114 5.5114 5.5431 5.5431 5.6196 5.6196 5.7609 5.7609 6.0877 6.0877 6.2656 6.2656 6.5181 6.5181 6.6221 6.6221 k =-0.5000 0.4100 0.3959 ( 8564 PWs) bands (ev): -0.5990 -0.5990 -0.0388 -0.0388 2.3897 2.3897 2.4252 2.4252 3.3840 3.3840 3.4727 3.4727 3.5577 3.5577 4.3626 4.3626 5.4622 5.4622 5.5241 5.5241 5.5477 5.5477 5.7122 5.7122 6.1174 6.1174 6.2825 6.2825 6.5489 6.5489 6.6152 6.6152 k =-0.5000 0.4100 0.3770 ( 8552 PWs) bands (ev): -0.6325 -0.6325 0.0034 0.0034 2.3579 2.3579 2.4022 2.4022 3.4366 3.4366 3.4691 3.4691 3.5713 3.5713 4.3810 4.3810 5.4138 5.4138 5.4439 5.4439 5.5449 5.5449 5.6639 5.6639 6.1342 6.1342 6.2954 6.2954 6.5835 6.5835 6.6116 6.6116 k =-0.5000 0.4100 0.3582 ( 8552 PWs) bands (ev): -0.6647 -0.6647 0.0451 0.0451 2.3266 2.3266 2.3799 2.3799 3.4003 3.4003 3.5111 3.5111 3.6373 3.6373 4.3904 4.3904 5.3557 5.3557 5.3669 5.3669 5.5597 5.5597 5.6170 5.6170 6.1368 6.1368 6.3044 6.3044 6.6030 6.6030 6.6273 6.6273 k =-0.5000 0.4100 0.3393 ( 8548 PWs) bands (ev): -0.6955 -0.6955 0.0863 0.0863 2.2962 2.2962 2.3587 2.3587 3.3402 3.3402 3.5771 3.5771 3.7111 3.7111 4.3914 4.3914 5.2686 5.2686 5.3211 5.3211 5.5619 5.5619 5.5945 5.5945 6.1258 6.1258 6.3097 6.3097 6.6038 6.6038 6.6637 6.6637 k =-0.5000 0.4100 0.3205 ( 8564 PWs) bands (ev): -0.7249 -0.7249 0.1266 0.1266 2.2670 2.2670 2.3387 2.3387 3.2804 3.2804 3.6465 3.6465 3.7883 3.7883 4.3854 4.3854 5.1838 5.1838 5.2772 5.2772 5.5195 5.5195 5.6271 5.6271 6.1038 6.1038 6.3117 6.3117 6.6045 6.6045 6.7005 6.7005 k =-0.5000 0.4100 0.3016 ( 8564 PWs) bands (ev): -0.7528 -0.7528 0.1660 0.1660 2.2393 2.2393 2.3200 2.3200 3.2223 3.2223 3.7181 3.7181 3.8679 3.8679 4.3738 4.3738 5.1025 5.1025 5.2352 5.2352 5.4754 5.4754 5.6703 5.6703 6.0739 6.0739 6.3106 6.3106 6.6063 6.6063 6.7354 6.7354 k =-0.5000 0.4100 0.2828 ( 8576 PWs) bands (ev): -0.7793 -0.7793 0.2043 0.2043 2.2131 2.2131 2.3028 2.3028 3.1666 3.1666 3.7911 3.7911 3.9492 3.9492 4.3580 4.3580 5.0254 5.0254 5.1955 5.1955 5.4326 5.4326 5.7195 5.7195 6.0391 6.0391 6.3065 6.3065 6.6092 6.6092 6.7672 6.7672 k =-0.5000 0.4100 0.2639 ( 8574 PWs) bands (ev): -0.8041 -0.8041 0.2412 0.2412 2.1887 2.1887 2.2871 2.2871 3.1134 3.1134 3.8646 3.8646 4.0317 4.0317 4.3394 4.3394 4.9535 4.9535 5.1580 5.1580 5.3917 5.3917 5.7726 5.7726 6.0020 6.0020 6.2990 6.2990 6.6134 6.6134 6.7944 6.7944 k =-0.5000 0.4100 0.2451 ( 8586 PWs) bands (ev): -0.8275 -0.8275 0.2767 0.2767 2.1659 2.1659 2.2728 2.2728 3.0631 3.0631 3.9375 3.9375 4.1151 4.1151 4.3191 4.3191 4.8875 4.8875 5.1229 5.1229 5.3528 5.3528 5.8278 5.8278 5.9644 5.9644 6.2880 6.2880 6.6191 6.6191 6.8157 6.8157 k =-0.5000 0.4100 0.2262 ( 8582 PWs) bands (ev): -0.8492 -0.8492 0.3105 0.3105 2.1449 2.1449 2.2599 2.2599 3.0157 3.0157 4.0086 4.0086 4.1988 4.1988 4.2982 4.2982 4.8287 4.8287 5.0905 5.0905 5.3160 5.3160 5.8826 5.8826 5.9284 5.9284 6.2727 6.2727 6.6267 6.6267 6.8303 6.8303 k =-0.5000 0.4100 0.2074 ( 8588 PWs) bands (ev): -0.8692 -0.8692 0.3425 0.3425 2.1257 2.1257 2.2484 2.2484 2.9716 2.9716 4.0759 4.0759 4.2754 4.2754 4.2843 4.2843 4.7783 4.7783 5.0608 5.0608 5.2815 5.2815 5.8892 5.8892 5.9410 5.9410 6.2526 6.2526 6.6365 6.6365 6.8376 6.8376 k =-0.5000 0.4100 0.1885 ( 8572 PWs) bands (ev): -0.8876 -0.8876 0.3724 0.3724 2.1082 2.1082 2.2383 2.2383 2.9308 2.9308 4.1368 4.1368 4.2574 4.2574 4.3653 4.3653 4.7384 4.7384 5.0341 5.0341 5.2492 5.2492 5.8565 5.8565 5.9925 5.9925 6.2270 6.2270 6.6492 6.6492 6.8376 6.8376 k =-0.5000 0.4100 0.1697 ( 8568 PWs) bands (ev): -0.9043 -0.9043 0.4001 0.4001 2.0924 2.0924 2.2294 2.2294 2.8935 2.8935 4.1862 4.1862 4.2410 4.2410 4.4465 4.4465 4.7117 4.7117 5.0106 5.0106 5.2193 5.2193 5.8255 5.8255 6.0408 6.0408 6.1956 6.1956 6.6651 6.6651 6.8305 6.8305 k =-0.5000 0.4100 0.1508 ( 8574 PWs) bands (ev): -0.9193 -0.9193 0.4255 0.4255 2.0784 2.0784 2.2216 2.2216 2.8598 2.8598 4.2065 4.2065 4.2425 4.2425 4.5251 4.5251 4.7008 4.7008 4.9907 4.9907 5.1915 5.1915 5.7971 5.7971 6.0837 6.0837 6.1588 6.1588 6.6848 6.6848 6.8170 6.8170 k =-0.5000 0.4100 0.1320 ( 8558 PWs) bands (ev): -0.9326 -0.9326 0.4483 0.4483 2.0661 2.0661 2.2150 2.2150 2.8298 2.8298 4.1964 4.1964 4.2614 4.2614 4.5996 4.5996 4.7073 4.7073 4.9750 4.9750 5.1659 5.1659 5.7717 5.7717 6.1084 6.1084 6.1292 6.1292 6.7080 6.7080 6.7986 6.7986 k =-0.5000 0.4100 0.1131 ( 8558 PWs) bands (ev): -0.9441 -0.9441 0.4685 0.4685 2.0555 2.0555 2.2095 2.2095 2.8036 2.8036 4.1831 4.1831 4.2714 4.2714 4.6677 4.6677 4.7292 4.7292 4.9648 4.9648 5.1424 5.1424 5.7495 5.7495 6.0674 6.0674 6.1550 6.1550 6.7342 6.7342 6.7771 6.7771 k =-0.5000 0.4100 0.0943 ( 8566 PWs) bands (ev): -0.9539 -0.9539 0.4858 0.4858 2.0465 2.0465 2.2049 2.2049 2.7813 2.7813 4.1710 4.1710 4.2723 4.2723 4.7262 4.7262 4.7617 4.7617 4.9619 4.9619 5.1207 5.1207 5.7305 5.7305 6.0199 6.0199 6.1794 6.1794 6.7539 6.7539 6.7628 6.7628 k =-0.5000 0.4100 0.0754 ( 8574 PWs) bands (ev): -0.9619 -0.9619 0.5001 0.5001 2.0392 2.0392 2.2012 2.2012 2.7629 2.7629 4.1608 4.1608 4.2678 4.2678 4.7714 4.7714 4.7984 4.7984 4.9687 4.9687 5.1007 5.1007 5.7149 5.7149 5.9732 5.9732 6.1983 6.1983 6.7320 6.7320 6.7905 6.7905 k =-0.5000 0.4100 0.0566 ( 8580 PWs) bands (ev): -0.9681 -0.9681 0.5114 0.5114 2.0335 2.0335 2.1985 2.1985 2.7486 2.7486 4.1527 4.1527 4.2615 4.2615 4.8009 4.8009 4.8339 4.8339 4.9854 4.9854 5.0828 5.0828 5.7027 5.7027 5.9306 5.9306 6.2120 6.2120 6.7123 6.7123 6.8159 6.8159 k =-0.5000 0.4100 0.0377 ( 8584 PWs) bands (ev): -0.9726 -0.9726 0.5195 0.5195 2.0294 2.0294 2.1965 2.1965 2.7383 2.7383 4.1469 4.1469 4.2556 4.2556 4.8164 4.8164 4.8648 4.8648 5.0059 5.0059 5.0677 5.0677 5.6939 5.6939 5.8960 5.8960 6.2212 6.2212 6.6966 6.6966 6.8327 6.8327 k =-0.5000 0.4100 0.0189 ( 8598 PWs) bands (ev): -0.9753 -0.9753 0.5244 0.5244 2.0270 2.0270 2.1953 2.1953 2.7321 2.7321 4.1434 4.1434 4.2516 4.2516 4.8230 4.8230 4.8867 4.8867 5.0210 5.0210 5.0580 5.0580 5.6887 5.6887 5.8732 5.8732 6.2264 6.2264 6.6865 6.6865 6.8317 6.8317 k =-0.5000 0.4100-0.0000 ( 8616 PWs) bands (ev): -0.9762 -0.9762 0.5260 0.5260 2.0262 2.0262 2.1949 2.1949 2.7301 2.7301 4.1422 4.1422 4.2502 4.2502 4.8248 4.8248 4.8949 4.8949 5.0257 5.0257 5.0553 5.0553 5.6869 5.6869 5.8652 5.8652 6.2282 6.2282 6.6830 6.6830 6.8309 6.8309 k = 0.0000 0.0000 0.5279 ( 8520 PWs) bands (ev): -0.5733 -0.5733 -0.5733 -0.5733 1.6796 1.6796 1.6796 1.6796 3.9053 3.9053 3.9053 3.9053 4.5138 4.5138 4.5138 4.5138 5.4680 5.4680 5.4680 5.4680 5.5665 5.5665 5.5665 5.5665 6.3278 6.3278 6.3278 6.3278 6.5021 6.5021 6.5021 6.5021 k =-0.0147 0.0121 0.5279 ( 8518 PWs) bands (ev): -0.5727 -0.5727 -0.5723 -0.5723 1.6805 1.6805 1.6815 1.6815 3.8950 3.8950 3.9028 3.9028 4.5141 4.5141 4.5229 4.5229 5.4550 5.4550 5.4575 5.4575 5.5726 5.5726 5.5787 5.5787 6.3033 6.3033 6.3411 6.3411 6.4856 6.4856 6.5256 6.5256 k =-0.0294 0.0241 0.5279 ( 8534 PWs) bands (ev): -0.5705 -0.5705 -0.5695 -0.5695 1.6844 1.6844 1.6863 1.6863 3.8730 3.8730 3.8876 3.8876 4.5236 4.5236 4.5403 4.5403 5.4269 5.4269 5.4296 5.4296 5.5912 5.5912 5.6010 5.6010 6.2725 6.2725 6.3367 6.3367 6.4825 6.4825 6.5510 6.5510 k =-0.0441 0.0362 0.5279 ( 8538 PWs) bands (ev): -0.5665 -0.5665 -0.5651 -0.5651 1.6911 1.6911 1.6941 1.6941 3.8413 3.8413 3.8611 3.8611 4.5411 4.5411 4.5641 4.5641 5.3912 5.3912 5.3931 5.3931 5.6141 5.6141 5.6266 5.6266 6.2381 6.2381 6.3151 6.3151 6.4924 6.4924 6.5758 6.5758 k =-0.0588 0.0482 0.5279 ( 8536 PWs) bands (ev): -0.5610 -0.5610 -0.5591 -0.5591 1.7007 1.7007 1.7046 1.7046 3.8021 3.8021 3.8255 3.8255 4.5646 4.5646 4.5921 4.5921 5.3514 5.3514 5.3521 5.3521 5.6384 5.6384 5.6533 5.6533 6.2016 6.2016 6.2827 6.2827 6.5089 6.5089 6.5987 6.5987 k =-0.0735 0.0603 0.5279 ( 8536 PWs) bands (ev): -0.5540 -0.5540 -0.5516 -0.5516 1.7131 1.7131 1.7180 1.7180 3.7575 3.7575 3.7831 3.7831 4.5917 4.5917 4.6223 4.6223 5.3088 5.3088 5.3093 5.3093 5.6632 5.6632 5.6806 5.6806 6.1641 6.1641 6.2448 6.2448 6.5270 6.5270 6.6189 6.6189 k =-0.0882 0.0724 0.5279 ( 8544 PWs) bands (ev): -0.5456 -0.5456 -0.5427 -0.5427 1.7283 1.7283 1.7341 1.7341 3.7093 3.7093 3.7359 3.7359 4.6204 4.6204 4.6528 4.6528 5.2652 5.2652 5.2668 5.2668 5.6880 5.6880 5.7081 5.7081 6.1264 6.1264 6.2043 6.2043 6.5440 6.5440 6.6359 6.6359 k =-0.1029 0.0844 0.5279 ( 8548 PWs) bands (ev): -0.5360 -0.5360 -0.5326 -0.5326 1.7461 1.7461 1.7528 1.7528 3.6587 3.6587 3.6855 3.6855 4.6482 4.6482 4.6814 4.6814 5.2234 5.2234 5.2264 5.2264 5.7122 5.7122 5.7356 5.7356 6.0899 6.0899 6.1628 6.1628 6.5586 6.5586 6.6491 6.6491 k =-0.1176 0.0965 0.5279 ( 8552 PWs) bands (ev): -0.5253 -0.5253 -0.5214 -0.5214 1.7666 1.7666 1.7742 1.7742 3.6071 3.6071 3.6335 3.6335 4.6726 4.6726 4.7055 4.7055 5.1863 5.1863 5.1912 5.1912 5.7343 5.7343 5.7623 5.7623 6.0562 6.0562 6.1221 6.1221 6.5699 6.5699 6.6582 6.6582 k =-0.1324 0.1085 0.5279 ( 8556 PWs) bands (ev): -0.5137 -0.5137 -0.5093 -0.5093 1.7896 1.7896 1.7981 1.7981 3.5554 3.5554 3.5809 3.5809 4.6903 4.6903 4.7218 4.7218 5.1576 5.1576 5.1648 5.1648 5.7523 5.7523 5.7865 5.7865 6.0280 6.0280 6.0845 6.0845 6.5772 6.5772 6.6627 6.6627 k =-0.1471 0.1206 0.5279 ( 8544 PWs) bands (ev): -0.5013 -0.5013 -0.4965 -0.4965 1.8151 1.8151 1.8243 1.8243 3.5046 3.5046 3.5288 3.5288 4.6976 4.6976 4.7268 4.7268 5.1413 5.1413 5.1516 5.1516 5.7625 5.7625 5.8051 5.8051 6.0091 6.0091 6.0535 6.0535 6.5801 6.5801 6.6624 6.6624 k =-0.1618 0.1326 0.5279 ( 8554 PWs) bands (ev): -0.4884 -0.4884 -0.4832 -0.4832 1.8428 1.8428 1.8528 1.8528 3.4553 3.4553 3.4781 3.4781 4.6920 4.6920 4.7181 4.7181 5.1403 5.1403 5.1542 5.1542 5.7614 5.7614 5.8133 5.8133 6.0032 6.0032 6.0343 6.0343 6.5784 6.5784 6.6572 6.6572 k =-0.1765 0.1447 0.5279 ( 8558 PWs) bands (ev): -0.4751 -0.4751 -0.4695 -0.4695 1.8727 1.8727 1.8835 1.8835 3.4082 3.4082 3.4294 3.4294 4.6733 4.6733 4.6966 4.6966 5.1554 5.1554 5.1727 5.1727 5.7484 5.7484 5.8066 5.8066 6.0113 6.0113 6.0316 6.0316 6.5720 6.5720 6.6472 6.6472 k =-0.1912 0.1568 0.5279 ( 8558 PWs) bands (ev): -0.4617 -0.4617 -0.4558 -0.4558 1.9047 1.9047 1.9160 1.9160 3.3638 3.3638 3.3834 3.3834 4.6440 4.6440 4.6652 4.6652 5.1843 5.1843 5.2044 5.2044 5.7263 5.7263 5.7860 5.7860 6.0305 6.0305 6.0446 6.0446 6.5610 6.5610 6.6324 6.6324 k =-0.2059 0.1688 0.5279 ( 8558 PWs) bands (ev): -0.4484 -0.4484 -0.4421 -0.4421 1.9384 1.9384 1.9503 1.9503 3.3228 3.3228 3.3406 3.3406 4.6074 4.6074 4.6272 4.6272 5.2242 5.2242 5.2464 5.2464 5.6992 5.6992 5.7566 5.7566 6.0570 6.0570 6.0682 6.0682 6.5457 6.5457 6.6133 6.6133 k =-0.2206 0.1809 0.5279 ( 8570 PWs) bands (ev): -0.4354 -0.4354 -0.4288 -0.4288 1.9738 1.9738 1.9861 1.9861 3.2854 3.2854 3.3015 3.3015 4.5663 4.5663 4.5854 4.5854 5.2724 5.2724 5.2964 5.2964 5.6701 5.6701 5.7234 5.7234 6.0876 6.0876 6.0975 6.0975 6.5264 6.5264 6.5903 6.5903 k =-0.2353 0.1929 0.5279 ( 8574 PWs) bands (ev): -0.4228 -0.4228 -0.4160 -0.4160 2.0107 2.0107 2.0233 2.0233 3.2520 3.2520 3.2664 3.2664 4.5229 4.5229 4.5417 4.5417 5.3268 5.3268 5.3526 5.3526 5.6412 5.6412 5.6893 5.6893 6.1204 6.1204 6.1296 6.1296 6.5037 6.5037 6.5640 6.5640 k =-0.2500 0.2050 0.5279 ( 8570 PWs) bands (ev): -0.4109 -0.4109 -0.4039 -0.4039 2.0487 2.0487 2.0615 2.0615 3.2228 3.2228 3.2355 3.2355 4.4786 4.4786 4.4975 4.4975 5.3858 5.3858 5.4140 5.4140 5.6141 5.6141 5.6560 5.6560 6.1538 6.1538 6.1624 6.1624 6.4781 6.4781 6.5349 6.5349 k =-0.2647 0.2171 0.5279 ( 8572 PWs) bands (ev): -0.3997 -0.3997 -0.3926 -0.3926 2.0877 2.0877 2.1005 2.1005 3.1980 3.1980 3.2090 3.2090 4.4344 4.4344 4.4536 4.4536 5.4472 5.4472 5.4798 5.4798 5.5914 5.5914 5.6246 5.6246 6.1866 6.1866 6.1945 6.1945 6.4503 6.4503 6.5036 6.5036 k =-0.2794 0.2291 0.5279 ( 8558 PWs) bands (ev): -0.3894 -0.3894 -0.3823 -0.3823 2.1273 2.1273 2.1401 2.1401 3.1775 3.1775 3.1869 3.1869 4.3909 4.3909 4.4106 4.4106 5.5022 5.5022 5.5493 5.5493 5.5815 5.5815 5.5964 5.5964 6.2176 6.2176 6.2244 6.2244 6.4210 6.4210 6.4707 6.4707 k =-0.2941 0.2412 0.5279 ( 8554 PWs) bands (ev): -0.3801 -0.3801 -0.3730 -0.3730 2.1673 2.1673 2.1798 2.1798 3.1613 3.1613 3.1692 3.1692 4.3486 4.3486 4.3688 4.3688 5.5199 5.5199 5.5698 5.5698 5.6157 5.6157 5.6242 5.6242 6.2457 6.2457 6.2504 6.2504 6.3911 6.3911 6.4369 6.4369 k =-0.3088 0.2532 0.5279 ( 8546 PWs) bands (ev): -0.3718 -0.3718 -0.3648 -0.3648 2.2073 2.2073 2.2194 2.2194 3.1493 3.1493 3.1559 3.1559 4.3078 4.3078 4.3286 4.3286 5.5116 5.5116 5.5488 5.5488 5.6824 5.6824 5.7007 5.7007 6.2696 6.2696 6.2702 6.2702 6.3622 6.3622 6.4029 6.4029 k =-0.3235 0.2653 0.5279 ( 8534 PWs) bands (ev): -0.3645 -0.3645 -0.3577 -0.3577 2.2470 2.2470 2.2585 2.2585 3.1412 3.1412 3.1465 3.1465 4.2689 4.2689 4.2901 4.2901 5.5016 5.5016 5.5318 5.5318 5.7569 5.7569 5.7803 5.7803 6.2788 6.2788 6.2876 6.2876 6.3381 6.3381 6.3695 6.3695 k =-0.3382 0.2773 0.5279 ( 8538 PWs) bands (ev): -0.3583 -0.3583 -0.3517 -0.3517 2.2859 2.2859 2.2967 2.2967 3.1367 3.1367 3.1409 3.1409 4.2320 4.2320 4.2535 4.2535 5.4948 5.4948 5.5196 5.5196 5.8340 5.8340 5.8620 5.8620 6.2691 6.2691 6.2973 6.2973 6.3249 6.3249 6.3388 6.3388 k =-0.3529 0.2894 0.5279 ( 8546 PWs) bands (ev): -0.3530 -0.3530 -0.3467 -0.3467 2.3236 2.3236 2.3337 2.3337 3.1353 3.1353 3.1385 3.1385 4.1973 4.1973 4.2189 4.2189 5.4923 5.4923 5.5127 5.5127 5.9106 5.9106 5.9446 5.9446 6.2458 6.2458 6.2905 6.2905 6.3176 6.3176 6.3193 6.3193 k =-0.3676 0.3015 0.5279 ( 8550 PWs) bands (ev): -0.3486 -0.3486 -0.3427 -0.3427 2.3598 2.3598 2.3689 2.3689 3.1366 3.1366 3.1390 3.1390 4.1650 4.1650 4.1864 4.1864 5.4947 5.4947 5.5113 5.5113 5.9824 5.9824 6.0252 6.0252 6.2187 6.2187 6.2657 6.2657 6.3075 6.3075 6.3148 6.3148 k =-0.3824 0.3135 0.5279 ( 8546 PWs) bands (ev): -0.3450 -0.3450 -0.3396 -0.3396 2.3940 2.3940 2.4021 2.4021 3.1400 3.1400 3.1418 3.1418 4.1353 4.1353 4.1561 4.1561 5.5026 5.5026 5.5158 5.5158 6.0410 6.0410 6.0951 6.0951 6.1919 6.1919 6.2370 6.2370 6.2987 6.2987 6.3186 6.3186 k =-0.3971 0.3256 0.5279 ( 8542 PWs) bands (ev): -0.3422 -0.3422 -0.3373 -0.3373 2.4256 2.4256 2.4327 2.4327 3.1450 3.1450 3.1464 3.1464 4.1085 4.1085 4.1283 4.1283 5.5162 5.5162 5.5264 5.5264 6.0736 6.0736 6.1303 6.1303 6.1667 6.1667 6.2055 6.2055 6.3138 6.3138 6.3421 6.3421 k =-0.4118 0.3376 0.5279 ( 8542 PWs) bands (ev): -0.3399 -0.3399 -0.3356 -0.3356 2.4543 2.4543 2.4603 2.4603 3.1511 3.1511 3.1521 3.1521 4.0847 4.0847 4.1031 4.1031 5.5356 5.5356 5.5434 5.5434 6.0743 6.0743 6.1159 6.1159 6.1421 6.1421 6.1713 6.1713 6.3704 6.3704 6.3919 6.3919 k =-0.4265 0.3497 0.5279 ( 8530 PWs) bands (ev): -0.3382 -0.3382 -0.3345 -0.3345 2.4795 2.4795 2.4845 2.4845 3.1575 3.1575 3.1583 3.1583 4.0642 4.0642 4.0807 4.0807 5.5611 5.5611 5.5668 5.5668 6.0484 6.0484 6.0722 6.0722 6.1207 6.1207 6.1397 6.1397 6.4469 6.4469 6.4584 6.4584 k =-0.4412 0.3618 0.5279 ( 8542 PWs) bands (ev): -0.3368 -0.3368 -0.3339 -0.3339 2.5009 2.5009 2.5048 2.5048 3.1637 3.1637 3.1643 3.1643 4.0474 4.0474 4.0613 4.0613 5.5925 5.5925 5.5966 5.5966 6.0038 6.0038 6.0162 6.0162 6.1033 6.1033 6.1154 6.1154 6.5265 6.5265 6.5292 6.5292 k =-0.4559 0.3738 0.5279 ( 8542 PWs) bands (ev): -0.3358 -0.3358 -0.3336 -0.3336 2.5181 2.5181 2.5210 2.5210 3.1693 3.1693 3.1697 3.1697 4.0344 4.0344 4.0454 4.0454 5.6298 5.6298 5.6326 5.6326 5.9492 5.9492 5.9556 5.9556 6.0897 6.0897 6.0978 6.0978 6.5945 6.5945 6.6006 6.6006 k =-0.4706 0.3859 0.5279 ( 8548 PWs) bands (ev): -0.3350 -0.3350 -0.3335 -0.3335 2.5307 2.5307 2.5326 2.5326 3.1737 3.1737 3.1740 3.1740 4.0255 4.0255 4.0331 4.0331 5.6726 5.6726 5.6743 5.6743 5.8911 5.8911 5.8943 5.8943 6.0801 6.0801 6.0853 6.0853 6.6435 6.6435 6.6600 6.6600 k =-0.4853 0.3979 0.5279 ( 8536 PWs) bands (ev): -0.3344 -0.3344 -0.3336 -0.3336 2.5386 2.5386 2.5395 2.5395 3.1765 3.1765 3.1766 3.1766 4.0209 4.0209 4.0248 4.0248 5.7200 5.7200 5.7208 5.7208 5.8338 5.8338 5.8351 5.8351 6.0748 6.0748 6.0774 6.0774 6.6669 6.6669 6.6779 6.6779 k =-0.5000 0.4100 0.5279 ( 8528 PWs) bands (ev): -0.3340 -0.3340 -0.3340 -0.3340 2.5415 2.5415 2.5415 2.5415 3.1775 3.1775 3.1775 3.1775 4.0207 4.0207 4.0207 4.0207 5.7596 5.7596 5.7596 5.7596 5.7914 5.7914 5.7914 5.7914 6.0739 6.0739 6.0739 6.0739 6.6744 6.6744 6.6744 6.6744 Writing output data file LaAl.save init_run : 3.87s CPU 13.37s WALL ( 1 calls) electrons : 1023.99s CPU 1033.33s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.37s CPU 1.36s WALL ( 1 calls) Called by electrons: c_bands : 1023.98s CPU 1033.02s WALL ( 1 calls) v_of_rho : 0.11s CPU 0.87s WALL ( 1 calls) v_h : 0.02s CPU 0.03s WALL ( 1 calls) v_xc : 0.08s CPU 0.60s WALL ( 1 calls) newd : 0.28s CPU 0.47s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.13s WALL ( 318 calls) cegterg : 937.39s CPU 943.71s WALL ( 1067 calls) Called by sum_band: Called by *egterg: h_psi : 687.04s CPU 699.62s WALL ( 19969 calls) s_psi : 33.29s CPU 33.61s WALL ( 19969 calls) g_psi : 1.64s CPU 1.69s WALL ( 18584 calls) cdiaghg : 135.00s CPU 132.11s WALL ( 18902 calls) cegterg:over : 72.32s CPU 66.37s WALL ( 18584 calls) cegterg:upda : 16.20s CPU 22.15s WALL ( 18584 calls) cegterg:last : 16.11s CPU 17.87s WALL ( 4032 calls) Called by h_psi: h_psi:vloc : 561.00s CPU 570.81s WALL ( 19969 calls) h_psi:vnl : 125.38s CPU 127.04s WALL ( 19969 calls) add_vuspsi : 41.63s CPU 49.03s WALL ( 19969 calls) General routines calbec : 83.68s CPU 77.89s WALL ( 19969 calls) fft : 0.35s CPU 1.33s WALL ( 15 calls) fftw : 536.40s CPU 544.72s WALL ( 1605588 calls) davcio : 0.03s CPU 1.13s WALL ( 636 calls) Parallel routines fft_scatter : 308.42s CPU 307.74s WALL ( 1605603 calls) PWSCF : 17m55.06s CPU 21m 0.67s WALL This run was terminated on: 18:23:14 23Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=