Program PWSCF v.5.1.1 starts on 11Nov2015 at 18:14:24 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: ./Zr6Al2Fe.save/ file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized 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 76 64 19 1590 1220 193 Max 77 65 20 1593 1235 195 Sum 3679 3091 913 76381 58895 9303 bravais-lattice index = 14 lattice parameter (alat) = 14.9680 a.u. unit-cell volume = 1232.0613 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 38.00 number of Kohn-Sham states= 46 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 238.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 14.967953 celldm(2)= 1.000000 celldm(3)= 0.424243 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.424243 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 2.357141 ) PseudoPot. # 1 for Zr read from file: /home/autes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Fe read from file: /home/autes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Al read from file: /home/autes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e 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, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Fe 8.00 55.84500 Fe( 1.00) Al 3.00 26.98150 Al( 1.00) 12 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 7) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 8) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 8) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2'-3C2' 2 5 -6 -2 6 -5 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 -12 -11 11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 Cartesian axes number of k points= 278 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035971 k( 2) = ( 0.0217391 0.0125511 -0.0000000), wk = 0.0035971 k( 3) = ( 0.0434783 0.0251022 -0.0000000), wk = 0.0035971 k( 4) = ( 0.0652174 0.0376533 -0.0000000), wk = 0.0035971 k( 5) = ( 0.0869565 0.0502044 -0.0000000), wk = 0.0035971 k( 6) = ( 0.1086957 0.0627555 -0.0000000), wk = 0.0035971 k( 7) = ( 0.1304348 0.0753066 -0.0000000), wk = 0.0035971 k( 8) = ( 0.1521739 0.0878576 -0.0000000), wk = 0.0035971 k( 9) = ( 0.1739130 0.1004087 -0.0000000), wk = 0.0035971 k( 10) = ( 0.1956522 0.1129598 -0.0000000), wk = 0.0035971 k( 11) = ( 0.2173913 0.1255109 -0.0000000), wk = 0.0035971 k( 12) = ( 0.2391304 0.1380620 -0.0000000), wk = 0.0035971 k( 13) = ( 0.2608696 0.1506131 -0.0000000), wk = 0.0035971 k( 14) = ( 0.2826087 0.1631642 -0.0000000), wk = 0.0035971 k( 15) = ( 0.3043478 0.1757153 -0.0000000), wk = 0.0035971 k( 16) = ( 0.3260870 0.1882664 -0.0000000), wk = 0.0035971 k( 17) = ( 0.3478261 0.2008175 -0.0000000), wk = 0.0035971 k( 18) = ( 0.3695652 0.2133686 -0.0000000), wk = 0.0035971 k( 19) = ( 0.3913044 0.2259197 -0.0000000), wk = 0.0035971 k( 20) = ( 0.4130435 0.2384708 -0.0000000), wk = 0.0035971 k( 21) = ( 0.4347826 0.2510219 -0.0000000), wk = 0.0035971 k( 22) = ( 0.4565217 0.2635729 -0.0000000), wk = 0.0035971 k( 23) = ( 0.4782609 0.2761240 -0.0000000), wk = 0.0035971 k( 24) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0035971 k( 25) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0035971 k( 26) = ( 0.4880952 0.3092948 -0.0000000), wk = 0.0035971 k( 27) = ( 0.4761905 0.3299144 -0.0000000), wk = 0.0035971 k( 28) = ( 0.4642857 0.3505341 -0.0000000), wk = 0.0035971 k( 29) = ( 0.4523810 0.3711537 -0.0000000), wk = 0.0035971 k( 30) = ( 0.4404762 0.3917734 -0.0000000), wk = 0.0035971 k( 31) = ( 0.4285714 0.4123930 -0.0000000), wk = 0.0035971 k( 32) = ( 0.4166667 0.4330127 -0.0000000), wk = 0.0035971 k( 33) = ( 0.4047619 0.4536324 -0.0000000), wk = 0.0035971 k( 34) = ( 0.3928571 0.4742520 -0.0000000), wk = 0.0035971 k( 35) = ( 0.3809524 0.4948717 -0.0000000), wk = 0.0035971 k( 36) = ( 0.3690476 0.5154913 -0.0000000), wk = 0.0035971 k( 37) = ( 0.3571429 0.5361110 -0.0000000), wk = 0.0035971 k( 38) = ( 0.3452381 0.5567306 -0.0000000), wk = 0.0035971 k( 39) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0035971 k( 40) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0035971 k( 41) = ( 0.3209877 0.5559669 -0.0000000), wk = 0.0035971 k( 42) = ( 0.3086420 0.5345836 -0.0000000), wk = 0.0035971 k( 43) = ( 0.2962963 0.5132002 -0.0000000), wk = 0.0035971 k( 44) = ( 0.2839506 0.4918169 -0.0000000), wk = 0.0035971 k( 45) = ( 0.2716049 0.4704336 -0.0000000), wk = 0.0035971 k( 46) = ( 0.2592593 0.4490502 -0.0000000), wk = 0.0035971 k( 47) = ( 0.2469136 0.4276669 -0.0000000), wk = 0.0035971 k( 48) = ( 0.2345679 0.4062835 -0.0000000), wk = 0.0035971 k( 49) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0035971 k( 50) = ( 0.2098765 0.3635168 -0.0000000), wk = 0.0035971 k( 51) = ( 0.1975309 0.3421335 -0.0000000), wk = 0.0035971 k( 52) = ( 0.1851852 0.3207502 -0.0000000), wk = 0.0035971 k( 53) = ( 0.1728395 0.2993668 -0.0000000), wk = 0.0035971 k( 54) = ( 0.1604938 0.2779835 -0.0000000), wk = 0.0035971 k( 55) = ( 0.1481482 0.2566001 -0.0000000), wk = 0.0035971 k( 56) = ( 0.1358025 0.2352168 -0.0000000), wk = 0.0035971 k( 57) = ( 0.1234568 0.2138334 -0.0000000), wk = 0.0035971 k( 58) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0035971 k( 59) = ( 0.0987654 0.1710667 -0.0000000), wk = 0.0035971 k( 60) = ( 0.0864198 0.1496834 -0.0000000), wk = 0.0035971 k( 61) = ( 0.0740741 0.1283001 -0.0000000), wk = 0.0035971 k( 62) = ( 0.0617284 0.1069167 -0.0000000), wk = 0.0035971 k( 63) = ( 0.0493827 0.0855334 -0.0000000), wk = 0.0035971 k( 64) = ( 0.0370370 0.0641500 -0.0000000), wk = 0.0035971 k( 65) = ( 0.0246914 0.0427667 -0.0000000), wk = 0.0035971 k( 66) = ( 0.0123457 0.0213833 -0.0000000), wk = 0.0035971 k( 67) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035971 k( 68) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035971 k( 69) = ( 0.0000000 0.0000000 0.0250760), wk = 0.0035971 k( 70) = ( 0.0000000 0.0000000 0.0501519), wk = 0.0035971 k( 71) = ( 0.0000000 0.0000000 0.0752279), wk = 0.0035971 k( 72) = ( 0.0000000 0.0000000 0.1003039), wk = 0.0035971 k( 73) = ( 0.0000000 0.0000000 0.1253798), wk = 0.0035971 k( 74) = ( 0.0000000 0.0000000 0.1504558), wk = 0.0035971 k( 75) = ( 0.0000000 0.0000000 0.1755318), wk = 0.0035971 k( 76) = ( 0.0000000 0.0000000 0.2006077), wk = 0.0035971 k( 77) = ( 0.0000000 0.0000000 0.2256837), wk = 0.0035971 k( 78) = ( 0.0000000 0.0000000 0.2507597), wk = 0.0035971 k( 79) = ( 0.0000000 0.0000000 0.2758356), wk = 0.0035971 k( 80) = ( 0.0000000 0.0000000 0.3009116), wk = 0.0035971 k( 81) = ( 0.0000000 0.0000000 0.3259875), wk = 0.0035971 k( 82) = ( 0.0000000 0.0000000 0.3510635), wk = 0.0035971 k( 83) = ( 0.0000000 0.0000000 0.3761395), wk = 0.0035971 k( 84) = ( 0.0000000 0.0000000 0.4012155), wk = 0.0035971 k( 85) = ( 0.0000000 0.0000000 0.4262914), wk = 0.0035971 k( 86) = ( 0.0000000 0.0000000 0.4513674), wk = 0.0035971 k( 87) = ( 0.0000000 0.0000000 0.4764433), wk = 0.0035971 k( 88) = ( 0.0000000 0.0000000 0.5015193), wk = 0.0035971 k( 89) = ( 0.0000000 0.0000000 0.5265953), wk = 0.0035971 k( 90) = ( 0.0000000 0.0000000 0.5516712), wk = 0.0035971 k( 91) = ( 0.0000000 0.0000000 0.5767472), wk = 0.0035971 k( 92) = ( 0.0000000 0.0000000 0.6018232), wk = 0.0035971 k( 93) = ( 0.0000000 0.0000000 0.6268991), wk = 0.0035971 k( 94) = ( 0.0000000 0.0000000 0.6519751), wk = 0.0035971 k( 95) = ( 0.0000000 0.0000000 0.6770511), wk = 0.0035971 k( 96) = ( 0.0000000 0.0000000 0.7021270), wk = 0.0035971 k( 97) = ( 0.0000000 0.0000000 0.7272030), wk = 0.0035971 k( 98) = ( 0.0000000 0.0000000 0.7522790), wk = 0.0035971 k( 99) = ( 0.0000000 0.0000000 0.7773549), wk = 0.0035971 k( 100) = ( 0.0000000 0.0000000 0.8024309), wk = 0.0035971 k( 101) = ( 0.0000000 0.0000000 0.8275069), wk = 0.0035971 k( 102) = ( 0.0000000 0.0000000 0.8525828), wk = 0.0035971 k( 103) = ( 0.0000000 0.0000000 0.8776588), wk = 0.0035971 k( 104) = ( 0.0000000 0.0000000 0.9027347), wk = 0.0035971 k( 105) = ( 0.0000000 0.0000000 0.9278107), wk = 0.0035971 k( 106) = ( 0.0000000 0.0000000 0.9528867), wk = 0.0035971 k( 107) = ( 0.0000000 0.0000000 0.9779627), wk = 0.0035971 k( 108) = ( 0.0000000 0.0000000 1.0030386), wk = 0.0035971 k( 109) = ( 0.0000000 0.0000000 1.0281146), wk = 0.0035971 k( 110) = ( 0.0000000 0.0000000 1.0531905), wk = 0.0035971 k( 111) = ( 0.0000000 0.0000000 1.0782665), wk = 0.0035971 k( 112) = ( 0.0000000 0.0000000 1.1033425), wk = 0.0035971 k( 113) = ( 0.0000000 0.0000000 1.1284184), wk = 0.0035971 k( 114) = ( 0.0000000 0.0000000 1.1534944), wk = 0.0035971 k( 115) = ( 0.0000000 0.0000000 1.1785704), wk = 0.0035971 k( 116) = ( 0.0000000 0.0000000 1.1785704), wk = 0.0035971 k( 117) = ( 0.0217391 0.0125511 1.1785704), wk = 0.0035971 k( 118) = ( 0.0434783 0.0251022 1.1785704), wk = 0.0035971 k( 119) = ( 0.0652174 0.0376533 1.1785704), wk = 0.0035971 k( 120) = ( 0.0869565 0.0502044 1.1785704), wk = 0.0035971 k( 121) = ( 0.1086957 0.0627555 1.1785704), wk = 0.0035971 k( 122) = ( 0.1304348 0.0753066 1.1785704), wk = 0.0035971 k( 123) = ( 0.1521739 0.0878576 1.1785704), wk = 0.0035971 k( 124) = ( 0.1739130 0.1004087 1.1785704), wk = 0.0035971 k( 125) = ( 0.1956522 0.1129598 1.1785704), wk = 0.0035971 k( 126) = ( 0.2173913 0.1255109 1.1785704), wk = 0.0035971 k( 127) = ( 0.2391304 0.1380620 1.1785704), wk = 0.0035971 k( 128) = ( 0.2608696 0.1506131 1.1785704), wk = 0.0035971 k( 129) = ( 0.2826087 0.1631642 1.1785704), wk = 0.0035971 k( 130) = ( 0.3043478 0.1757153 1.1785704), wk = 0.0035971 k( 131) = ( 0.3260870 0.1882664 1.1785704), wk = 0.0035971 k( 132) = ( 0.3478261 0.2008175 1.1785704), wk = 0.0035971 k( 133) = ( 0.3695652 0.2133686 1.1785704), wk = 0.0035971 k( 134) = ( 0.3913044 0.2259197 1.1785704), wk = 0.0035971 k( 135) = ( 0.4130435 0.2384708 1.1785704), wk = 0.0035971 k( 136) = ( 0.4347826 0.2510219 1.1785704), wk = 0.0035971 k( 137) = ( 0.4565217 0.2635729 1.1785704), wk = 0.0035971 k( 138) = ( 0.4782609 0.2761240 1.1785704), wk = 0.0035971 k( 139) = ( 0.5000000 0.2886751 1.1785704), wk = 0.0035971 k( 140) = ( 0.5000000 0.2886751 1.1785704), wk = 0.0035971 k( 141) = ( 0.4880952 0.3092948 1.1785704), wk = 0.0035971 k( 142) = ( 0.4761905 0.3299144 1.1785704), wk = 0.0035971 k( 143) = ( 0.4642857 0.3505341 1.1785704), wk = 0.0035971 k( 144) = ( 0.4523810 0.3711537 1.1785704), wk = 0.0035971 k( 145) = ( 0.4404762 0.3917734 1.1785704), wk = 0.0035971 k( 146) = ( 0.4285714 0.4123930 1.1785704), wk = 0.0035971 k( 147) = ( 0.4166667 0.4330127 1.1785704), wk = 0.0035971 k( 148) = ( 0.4047619 0.4536324 1.1785704), wk = 0.0035971 k( 149) = ( 0.3928571 0.4742520 1.1785704), wk = 0.0035971 k( 150) = ( 0.3809524 0.4948717 1.1785704), wk = 0.0035971 k( 151) = ( 0.3690476 0.5154913 1.1785704), wk = 0.0035971 k( 152) = ( 0.3571429 0.5361110 1.1785704), wk = 0.0035971 k( 153) = ( 0.3452381 0.5567306 1.1785704), wk = 0.0035971 k( 154) = ( 0.3333333 0.5773503 1.1785704), wk = 0.0035971 k( 155) = ( 0.3333333 0.5773503 1.1785704), wk = 0.0035971 k( 156) = ( 0.3209877 0.5559669 1.1785704), wk = 0.0035971 k( 157) = ( 0.3086420 0.5345836 1.1785704), wk = 0.0035971 k( 158) = ( 0.2962963 0.5132002 1.1785704), wk = 0.0035971 k( 159) = ( 0.2839506 0.4918169 1.1785704), wk = 0.0035971 k( 160) = ( 0.2716049 0.4704336 1.1785704), wk = 0.0035971 k( 161) = ( 0.2592593 0.4490502 1.1785704), wk = 0.0035971 k( 162) = ( 0.2469136 0.4276669 1.1785704), wk = 0.0035971 k( 163) = ( 0.2345679 0.4062835 1.1785704), wk = 0.0035971 k( 164) = ( 0.2222222 0.3849002 1.1785704), wk = 0.0035971 k( 165) = ( 0.2098765 0.3635168 1.1785704), wk = 0.0035971 k( 166) = ( 0.1975309 0.3421335 1.1785704), wk = 0.0035971 k( 167) = ( 0.1851852 0.3207502 1.1785704), wk = 0.0035971 k( 168) = ( 0.1728395 0.2993668 1.1785704), wk = 0.0035971 k( 169) = ( 0.1604938 0.2779835 1.1785704), wk = 0.0035971 k( 170) = ( 0.1481482 0.2566001 1.1785704), wk = 0.0035971 k( 171) = ( 0.1358025 0.2352168 1.1785704), wk = 0.0035971 k( 172) = ( 0.1234568 0.2138334 1.1785704), wk = 0.0035971 k( 173) = ( 0.1111111 0.1924501 1.1785704), wk = 0.0035971 k( 174) = ( 0.0987654 0.1710667 1.1785704), wk = 0.0035971 k( 175) = ( 0.0864198 0.1496834 1.1785704), wk = 0.0035971 k( 176) = ( 0.0740741 0.1283001 1.1785704), wk = 0.0035971 k( 177) = ( 0.0617284 0.1069167 1.1785704), wk = 0.0035971 k( 178) = ( 0.0493827 0.0855334 1.1785704), wk = 0.0035971 k( 179) = ( 0.0370370 0.0641500 1.1785704), wk = 0.0035971 k( 180) = ( 0.0246914 0.0427667 1.1785704), wk = 0.0035971 k( 181) = ( 0.0123457 0.0213833 1.1785704), wk = 0.0035971 k( 182) = ( 0.0000000 0.0000000 1.1785704), wk = 0.0035971 k( 183) = ( 0.5000000 0.2886751 1.1785704), wk = 0.0035971 k( 184) = ( 0.5000000 0.2886751 1.1534944), wk = 0.0035971 k( 185) = ( 0.5000000 0.2886751 1.1284184), wk = 0.0035971 k( 186) = ( 0.5000000 0.2886751 1.1033425), wk = 0.0035971 k( 187) = ( 0.5000000 0.2886751 1.0782665), wk = 0.0035971 k( 188) = ( 0.5000000 0.2886751 1.0531905), wk = 0.0035971 k( 189) = ( 0.5000000 0.2886751 1.0281146), wk = 0.0035971 k( 190) = ( 0.5000000 0.2886751 1.0030386), wk = 0.0035971 k( 191) = ( 0.5000000 0.2886751 0.9779627), wk = 0.0035971 k( 192) = ( 0.5000000 0.2886751 0.9528867), wk = 0.0035971 k( 193) = ( 0.5000000 0.2886751 0.9278107), wk = 0.0035971 k( 194) = ( 0.5000000 0.2886751 0.9027347), wk = 0.0035971 k( 195) = ( 0.5000000 0.2886751 0.8776588), wk = 0.0035971 k( 196) = ( 0.5000000 0.2886751 0.8525828), wk = 0.0035971 k( 197) = ( 0.5000000 0.2886751 0.8275069), wk = 0.0035971 k( 198) = ( 0.5000000 0.2886751 0.8024309), wk = 0.0035971 k( 199) = ( 0.5000000 0.2886751 0.7773549), wk = 0.0035971 k( 200) = ( 0.5000000 0.2886751 0.7522790), wk = 0.0035971 k( 201) = ( 0.5000000 0.2886751 0.7272030), wk = 0.0035971 k( 202) = ( 0.5000000 0.2886751 0.7021270), wk = 0.0035971 k( 203) = ( 0.5000000 0.2886751 0.6770511), wk = 0.0035971 k( 204) = ( 0.5000000 0.2886751 0.6519751), wk = 0.0035971 k( 205) = ( 0.5000000 0.2886751 0.6268991), wk = 0.0035971 k( 206) = ( 0.5000000 0.2886751 0.6018232), wk = 0.0035971 k( 207) = ( 0.5000000 0.2886751 0.5767472), wk = 0.0035971 k( 208) = ( 0.5000000 0.2886751 0.5516712), wk = 0.0035971 k( 209) = ( 0.5000000 0.2886751 0.5265953), wk = 0.0035971 k( 210) = ( 0.5000000 0.2886751 0.5015193), wk = 0.0035971 k( 211) = ( 0.5000000 0.2886751 0.4764433), wk = 0.0035971 k( 212) = ( 0.5000000 0.2886751 0.4513674), wk = 0.0035971 k( 213) = ( 0.5000000 0.2886751 0.4262914), wk = 0.0035971 k( 214) = ( 0.5000000 0.2886751 0.4012155), wk = 0.0035971 k( 215) = ( 0.5000000 0.2886751 0.3761395), wk = 0.0035971 k( 216) = ( 0.5000000 0.2886751 0.3510635), wk = 0.0035971 k( 217) = ( 0.5000000 0.2886751 0.3259875), wk = 0.0035971 k( 218) = ( 0.5000000 0.2886751 0.3009116), wk = 0.0035971 k( 219) = ( 0.5000000 0.2886751 0.2758356), wk = 0.0035971 k( 220) = ( 0.5000000 0.2886751 0.2507597), wk = 0.0035971 k( 221) = ( 0.5000000 0.2886751 0.2256837), wk = 0.0035971 k( 222) = ( 0.5000000 0.2886751 0.2006077), wk = 0.0035971 k( 223) = ( 0.5000000 0.2886751 0.1755318), wk = 0.0035971 k( 224) = ( 0.5000000 0.2886751 0.1504558), wk = 0.0035971 k( 225) = ( 0.5000000 0.2886751 0.1253798), wk = 0.0035971 k( 226) = ( 0.5000000 0.2886751 0.1003039), wk = 0.0035971 k( 227) = ( 0.5000000 0.2886751 0.0752279), wk = 0.0035971 k( 228) = ( 0.5000000 0.2886751 0.0501519), wk = 0.0035971 k( 229) = ( 0.5000000 0.2886751 0.0250760), wk = 0.0035971 k( 230) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0035971 k( 231) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0035971 k( 232) = ( 0.3333333 0.5773503 0.0250760), wk = 0.0035971 k( 233) = ( 0.3333333 0.5773503 0.0501519), wk = 0.0035971 k( 234) = ( 0.3333333 0.5773503 0.0752279), wk = 0.0035971 k( 235) = ( 0.3333333 0.5773503 0.1003039), wk = 0.0035971 k( 236) = ( 0.3333333 0.5773503 0.1253798), wk = 0.0035971 k( 237) = ( 0.3333333 0.5773503 0.1504558), wk = 0.0035971 k( 238) = ( 0.3333333 0.5773503 0.1755318), wk = 0.0035971 k( 239) = ( 0.3333333 0.5773503 0.2006077), wk = 0.0035971 k( 240) = ( 0.3333333 0.5773503 0.2256837), wk = 0.0035971 k( 241) = ( 0.3333333 0.5773503 0.2507597), wk = 0.0035971 k( 242) = ( 0.3333333 0.5773503 0.2758356), wk = 0.0035971 k( 243) = ( 0.3333333 0.5773503 0.3009116), wk = 0.0035971 k( 244) = ( 0.3333333 0.5773503 0.3259875), wk = 0.0035971 k( 245) = ( 0.3333333 0.5773503 0.3510635), wk = 0.0035971 k( 246) = ( 0.3333333 0.5773503 0.3761395), wk = 0.0035971 k( 247) = ( 0.3333333 0.5773503 0.4012155), wk = 0.0035971 k( 248) = ( 0.3333333 0.5773503 0.4262914), wk = 0.0035971 k( 249) = ( 0.3333333 0.5773503 0.4513674), wk = 0.0035971 k( 250) = ( 0.3333333 0.5773503 0.4764433), wk = 0.0035971 k( 251) = ( 0.3333333 0.5773503 0.5015193), wk = 0.0035971 k( 252) = ( 0.3333333 0.5773503 0.5265953), wk = 0.0035971 k( 253) = ( 0.3333333 0.5773503 0.5516712), wk = 0.0035971 k( 254) = ( 0.3333333 0.5773503 0.5767472), wk = 0.0035971 k( 255) = ( 0.3333333 0.5773503 0.6018232), wk = 0.0035971 k( 256) = ( 0.3333333 0.5773503 0.6268991), wk = 0.0035971 k( 257) = ( 0.3333333 0.5773503 0.6519751), wk = 0.0035971 k( 258) = ( 0.3333333 0.5773503 0.6770511), wk = 0.0035971 k( 259) = ( 0.3333333 0.5773503 0.7021270), wk = 0.0035971 k( 260) = ( 0.3333333 0.5773503 0.7272030), wk = 0.0035971 k( 261) = ( 0.3333333 0.5773503 0.7522790), wk = 0.0035971 k( 262) = ( 0.3333333 0.5773503 0.7773549), wk = 0.0035971 k( 263) = ( 0.3333333 0.5773503 0.8024309), wk = 0.0035971 k( 264) = ( 0.3333333 0.5773503 0.8275069), wk = 0.0035971 k( 265) = ( 0.3333333 0.5773503 0.8525828), wk = 0.0035971 k( 266) = ( 0.3333333 0.5773503 0.8776588), wk = 0.0035971 k( 267) = ( 0.3333333 0.5773503 0.9027347), wk = 0.0035971 k( 268) = ( 0.3333333 0.5773503 0.9278107), wk = 0.0035971 k( 269) = ( 0.3333333 0.5773503 0.9528867), wk = 0.0035971 k( 270) = ( 0.3333333 0.5773503 0.9779627), wk = 0.0035971 k( 271) = ( 0.3333333 0.5773503 1.0030386), wk = 0.0035971 k( 272) = ( 0.3333333 0.5773503 1.0281146), wk = 0.0035971 k( 273) = ( 0.3333333 0.5773503 1.0531905), wk = 0.0035971 k( 274) = ( 0.3333333 0.5773503 1.0782665), wk = 0.0035971 k( 275) = ( 0.3333333 0.5773503 1.1033425), wk = 0.0035971 k( 276) = ( 0.3333333 0.5773503 1.1284184), wk = 0.0035971 k( 277) = ( 0.3333333 0.5773503 1.1534944), wk = 0.0035971 k( 278) = ( 0.3333333 0.5773503 1.1785704), wk = 0.0035971 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035971 k( 2) = ( 0.0217391 0.0000000 0.0000000), wk = 0.0035971 k( 3) = ( 0.0434783 0.0000000 0.0000000), wk = 0.0035971 k( 4) = ( 0.0652174 0.0000000 -0.0000000), wk = 0.0035971 k( 5) = ( 0.0869565 0.0000000 0.0000000), wk = 0.0035971 k( 6) = ( 0.1086957 0.0000000 0.0000000), wk = 0.0035971 k( 7) = ( 0.1304348 0.0000000 -0.0000000), wk = 0.0035971 k( 8) = ( 0.1521739 0.0000000 0.0000000), wk = 0.0035971 k( 9) = ( 0.1739130 0.0000000 0.0000000), wk = 0.0035971 k( 10) = ( 0.1956522 0.0000000 0.0000000), wk = 0.0035971 k( 11) = ( 0.2173913 0.0000000 0.0000000), wk = 0.0035971 k( 12) = ( 0.2391304 0.0000000 0.0000000), wk = 0.0035971 k( 13) = ( 0.2608696 0.0000000 0.0000000), wk = 0.0035971 k( 14) = ( 0.2826087 0.0000000 0.0000000), wk = 0.0035971 k( 15) = ( 0.3043478 -0.0000000 -0.0000000), wk = 0.0035971 k( 16) = ( 0.3260870 0.0000000 0.0000000), wk = 0.0035971 k( 17) = ( 0.3478261 0.0000000 0.0000000), wk = 0.0035971 k( 18) = ( 0.3695652 0.0000000 0.0000000), wk = 0.0035971 k( 19) = ( 0.3913044 0.0000000 0.0000000), wk = 0.0035971 k( 20) = ( 0.4130435 0.0000000 0.0000000), wk = 0.0035971 k( 21) = ( 0.4347826 -0.0000000 -0.0000000), wk = 0.0035971 k( 22) = ( 0.4565217 0.0000000 0.0000000), wk = 0.0035971 k( 23) = ( 0.4782609 0.0000000 0.0000000), wk = 0.0035971 k( 24) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0035971 k( 25) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0035971 k( 26) = ( 0.4880952 0.0238095 0.0000000), wk = 0.0035971 k( 27) = ( 0.4761905 0.0476191 0.0000000), wk = 0.0035971 k( 28) = ( 0.4642857 0.0714286 0.0000000), wk = 0.0035971 k( 29) = ( 0.4523810 0.0952381 0.0000000), wk = 0.0035971 k( 30) = ( 0.4404762 0.1190476 0.0000000), wk = 0.0035971 k( 31) = ( 0.4285714 0.1428571 -0.0000000), wk = 0.0035971 k( 32) = ( 0.4166667 0.1666667 -0.0000000), wk = 0.0035971 k( 33) = ( 0.4047619 0.1904762 0.0000000), wk = 0.0035971 k( 34) = ( 0.3928571 0.2142857 -0.0000000), wk = 0.0035971 k( 35) = ( 0.3809524 0.2380952 0.0000000), wk = 0.0035971 k( 36) = ( 0.3690476 0.2619048 -0.0000000), wk = 0.0035971 k( 37) = ( 0.3571429 0.2857143 0.0000000), wk = 0.0035971 k( 38) = ( 0.3452381 0.3095238 0.0000000), wk = 0.0035971 k( 39) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0035971 k( 40) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0035971 k( 41) = ( 0.3209877 0.3209877 0.0000000), wk = 0.0035971 k( 42) = ( 0.3086420 0.3086420 0.0000000), wk = 0.0035971 k( 43) = ( 0.2962963 0.2962963 0.0000000), wk = 0.0035971 k( 44) = ( 0.2839506 0.2839506 0.0000000), wk = 0.0035971 k( 45) = ( 0.2716049 0.2716049 0.0000000), wk = 0.0035971 k( 46) = ( 0.2592593 0.2592593 0.0000000), wk = 0.0035971 k( 47) = ( 0.2469136 0.2469136 -0.0000000), wk = 0.0035971 k( 48) = ( 0.2345679 0.2345679 0.0000000), wk = 0.0035971 k( 49) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0035971 k( 50) = ( 0.2098765 0.2098765 -0.0000000), wk = 0.0035971 k( 51) = ( 0.1975309 0.1975309 -0.0000000), wk = 0.0035971 k( 52) = ( 0.1851852 0.1851852 0.0000000), wk = 0.0035971 k( 53) = ( 0.1728395 0.1728395 0.0000000), wk = 0.0035971 k( 54) = ( 0.1604938 0.1604938 -0.0000000), wk = 0.0035971 k( 55) = ( 0.1481482 0.1481482 0.0000000), wk = 0.0035971 k( 56) = ( 0.1358025 0.1358025 0.0000000), wk = 0.0035971 k( 57) = ( 0.1234568 0.1234568 -0.0000000), wk = 0.0035971 k( 58) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0035971 k( 59) = ( 0.0987654 0.0987654 -0.0000000), wk = 0.0035971 k( 60) = ( 0.0864198 0.0864197 -0.0000000), wk = 0.0035971 k( 61) = ( 0.0740741 0.0740741 0.0000000), wk = 0.0035971 k( 62) = ( 0.0617284 0.0617284 -0.0000000), wk = 0.0035971 k( 63) = ( 0.0493827 0.0493827 -0.0000000), wk = 0.0035971 k( 64) = ( 0.0370370 0.0370370 0.0000000), wk = 0.0035971 k( 65) = ( 0.0246914 0.0246914 -0.0000000), wk = 0.0035971 k( 66) = ( 0.0123457 0.0123457 -0.0000000), wk = 0.0035971 k( 67) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035971 k( 68) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035971 k( 69) = ( 0.0000000 0.0000000 0.0106383), wk = 0.0035971 k( 70) = ( 0.0000000 0.0000000 0.0212766), wk = 0.0035971 k( 71) = ( 0.0000000 0.0000000 0.0319149), wk = 0.0035971 k( 72) = ( 0.0000000 0.0000000 0.0425532), wk = 0.0035971 k( 73) = ( 0.0000000 0.0000000 0.0531915), wk = 0.0035971 k( 74) = ( 0.0000000 0.0000000 0.0638298), wk = 0.0035971 k( 75) = ( 0.0000000 0.0000000 0.0744681), wk = 0.0035971 k( 76) = ( 0.0000000 0.0000000 0.0851064), wk = 0.0035971 k( 77) = ( 0.0000000 0.0000000 0.0957447), wk = 0.0035971 k( 78) = ( 0.0000000 0.0000000 0.1063830), wk = 0.0035971 k( 79) = ( 0.0000000 0.0000000 0.1170213), wk = 0.0035971 k( 80) = ( 0.0000000 0.0000000 0.1276596), wk = 0.0035971 k( 81) = ( 0.0000000 0.0000000 0.1382979), wk = 0.0035971 k( 82) = ( 0.0000000 0.0000000 0.1489362), wk = 0.0035971 k( 83) = ( 0.0000000 0.0000000 0.1595745), wk = 0.0035971 k( 84) = ( 0.0000000 0.0000000 0.1702128), wk = 0.0035971 k( 85) = ( 0.0000000 0.0000000 0.1808511), wk = 0.0035971 k( 86) = ( 0.0000000 0.0000000 0.1914894), wk = 0.0035971 k( 87) = ( 0.0000000 0.0000000 0.2021277), wk = 0.0035971 k( 88) = ( 0.0000000 0.0000000 0.2127660), wk = 0.0035971 k( 89) = ( 0.0000000 0.0000000 0.2234043), wk = 0.0035971 k( 90) = ( 0.0000000 0.0000000 0.2340425), wk = 0.0035971 k( 91) = ( 0.0000000 0.0000000 0.2446808), wk = 0.0035971 k( 92) = ( 0.0000000 0.0000000 0.2553191), wk = 0.0035971 k( 93) = ( 0.0000000 0.0000000 0.2659574), wk = 0.0035971 k( 94) = ( 0.0000000 0.0000000 0.2765957), wk = 0.0035971 k( 95) = ( 0.0000000 0.0000000 0.2872340), wk = 0.0035971 k( 96) = ( 0.0000000 0.0000000 0.2978723), wk = 0.0035971 k( 97) = ( 0.0000000 0.0000000 0.3085106), wk = 0.0035971 k( 98) = ( 0.0000000 0.0000000 0.3191489), wk = 0.0035971 k( 99) = ( 0.0000000 0.0000000 0.3297872), wk = 0.0035971 k( 100) = ( 0.0000000 0.0000000 0.3404255), wk = 0.0035971 k( 101) = ( 0.0000000 0.0000000 0.3510638), wk = 0.0035971 k( 102) = ( 0.0000000 0.0000000 0.3617021), wk = 0.0035971 k( 103) = ( 0.0000000 0.0000000 0.3723404), wk = 0.0035971 k( 104) = ( 0.0000000 0.0000000 0.3829787), wk = 0.0035971 k( 105) = ( 0.0000000 0.0000000 0.3936170), wk = 0.0035971 k( 106) = ( 0.0000000 0.0000000 0.4042553), wk = 0.0035971 k( 107) = ( 0.0000000 0.0000000 0.4148936), wk = 0.0035971 k( 108) = ( 0.0000000 0.0000000 0.4255319), wk = 0.0035971 k( 109) = ( 0.0000000 0.0000000 0.4361702), wk = 0.0035971 k( 110) = ( 0.0000000 0.0000000 0.4468085), wk = 0.0035971 k( 111) = ( 0.0000000 0.0000000 0.4574468), wk = 0.0035971 k( 112) = ( 0.0000000 0.0000000 0.4680851), wk = 0.0035971 k( 113) = ( 0.0000000 0.0000000 0.4787234), wk = 0.0035971 k( 114) = ( 0.0000000 0.0000000 0.4893617), wk = 0.0035971 k( 115) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0035971 k( 116) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0035971 k( 117) = ( 0.0217391 0.0000000 0.5000000), wk = 0.0035971 k( 118) = ( 0.0434783 0.0000000 0.5000000), wk = 0.0035971 k( 119) = ( 0.0652174 0.0000000 0.5000000), wk = 0.0035971 k( 120) = ( 0.0869565 0.0000000 0.5000000), wk = 0.0035971 k( 121) = ( 0.1086957 0.0000000 0.5000000), wk = 0.0035971 k( 122) = ( 0.1304348 0.0000000 0.5000000), wk = 0.0035971 k( 123) = ( 0.1521739 0.0000000 0.5000000), wk = 0.0035971 k( 124) = ( 0.1739130 0.0000000 0.5000000), wk = 0.0035971 k( 125) = ( 0.1956522 0.0000000 0.5000000), wk = 0.0035971 k( 126) = ( 0.2173913 0.0000000 0.5000000), wk = 0.0035971 k( 127) = ( 0.2391304 0.0000000 0.5000000), wk = 0.0035971 k( 128) = ( 0.2608696 0.0000000 0.5000000), wk = 0.0035971 k( 129) = ( 0.2826087 0.0000000 0.5000000), wk = 0.0035971 k( 130) = ( 0.3043478 -0.0000000 0.5000000), wk = 0.0035971 k( 131) = ( 0.3260870 0.0000000 0.5000000), wk = 0.0035971 k( 132) = ( 0.3478261 0.0000000 0.5000000), wk = 0.0035971 k( 133) = ( 0.3695652 0.0000000 0.5000000), wk = 0.0035971 k( 134) = ( 0.3913044 0.0000000 0.5000000), wk = 0.0035971 k( 135) = ( 0.4130435 0.0000000 0.5000000), wk = 0.0035971 k( 136) = ( 0.4347826 -0.0000000 0.5000000), wk = 0.0035971 k( 137) = ( 0.4565217 0.0000000 0.5000000), wk = 0.0035971 k( 138) = ( 0.4782609 0.0000000 0.5000000), wk = 0.0035971 k( 139) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0035971 k( 140) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0035971 k( 141) = ( 0.4880952 0.0238095 0.5000000), wk = 0.0035971 k( 142) = ( 0.4761905 0.0476191 0.5000000), wk = 0.0035971 k( 143) = ( 0.4642857 0.0714286 0.5000000), wk = 0.0035971 k( 144) = ( 0.4523810 0.0952381 0.5000000), wk = 0.0035971 k( 145) = ( 0.4404762 0.1190476 0.5000000), wk = 0.0035971 k( 146) = ( 0.4285714 0.1428571 0.5000000), wk = 0.0035971 k( 147) = ( 0.4166667 0.1666667 0.5000000), wk = 0.0035971 k( 148) = ( 0.4047619 0.1904762 0.5000000), wk = 0.0035971 k( 149) = ( 0.3928571 0.2142857 0.5000000), wk = 0.0035971 k( 150) = ( 0.3809524 0.2380952 0.5000000), wk = 0.0035971 k( 151) = ( 0.3690476 0.2619048 0.5000000), wk = 0.0035971 k( 152) = ( 0.3571429 0.2857143 0.5000000), wk = 0.0035971 k( 153) = ( 0.3452381 0.3095238 0.5000000), wk = 0.0035971 k( 154) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0035971 k( 155) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0035971 k( 156) = ( 0.3209877 0.3209877 0.5000000), wk = 0.0035971 k( 157) = ( 0.3086420 0.3086420 0.5000000), wk = 0.0035971 k( 158) = ( 0.2962963 0.2962963 0.5000000), wk = 0.0035971 k( 159) = ( 0.2839506 0.2839506 0.5000000), wk = 0.0035971 k( 160) = ( 0.2716049 0.2716049 0.5000000), wk = 0.0035971 k( 161) = ( 0.2592593 0.2592593 0.5000000), wk = 0.0035971 k( 162) = ( 0.2469136 0.2469136 0.5000000), wk = 0.0035971 k( 163) = ( 0.2345679 0.2345679 0.5000000), wk = 0.0035971 k( 164) = ( 0.2222222 0.2222222 0.5000000), wk = 0.0035971 k( 165) = ( 0.2098765 0.2098765 0.5000000), wk = 0.0035971 k( 166) = ( 0.1975309 0.1975309 0.5000000), wk = 0.0035971 k( 167) = ( 0.1851852 0.1851852 0.5000000), wk = 0.0035971 k( 168) = ( 0.1728395 0.1728395 0.5000000), wk = 0.0035971 k( 169) = ( 0.1604938 0.1604938 0.5000000), wk = 0.0035971 k( 170) = ( 0.1481482 0.1481482 0.5000000), wk = 0.0035971 k( 171) = ( 0.1358025 0.1358025 0.5000000), wk = 0.0035971 k( 172) = ( 0.1234568 0.1234568 0.5000000), wk = 0.0035971 k( 173) = ( 0.1111111 0.1111111 0.5000000), wk = 0.0035971 k( 174) = ( 0.0987654 0.0987654 0.5000000), wk = 0.0035971 k( 175) = ( 0.0864198 0.0864197 0.5000000), wk = 0.0035971 k( 176) = ( 0.0740741 0.0740741 0.5000000), wk = 0.0035971 k( 177) = ( 0.0617284 0.0617284 0.5000000), wk = 0.0035971 k( 178) = ( 0.0493827 0.0493827 0.5000000), wk = 0.0035971 k( 179) = ( 0.0370370 0.0370370 0.5000000), wk = 0.0035971 k( 180) = ( 0.0246914 0.0246914 0.5000000), wk = 0.0035971 k( 181) = ( 0.0123457 0.0123457 0.5000000), wk = 0.0035971 k( 182) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0035971 k( 183) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0035971 k( 184) = ( 0.5000000 0.0000000 0.4893617), wk = 0.0035971 k( 185) = ( 0.5000000 0.0000000 0.4787234), wk = 0.0035971 k( 186) = ( 0.5000000 0.0000000 0.4680851), wk = 0.0035971 k( 187) = ( 0.5000000 0.0000000 0.4574468), wk = 0.0035971 k( 188) = ( 0.5000000 0.0000000 0.4468085), wk = 0.0035971 k( 189) = ( 0.5000000 0.0000000 0.4361702), wk = 0.0035971 k( 190) = ( 0.5000000 0.0000000 0.4255319), wk = 0.0035971 k( 191) = ( 0.5000000 0.0000000 0.4148936), wk = 0.0035971 k( 192) = ( 0.5000000 0.0000000 0.4042553), wk = 0.0035971 k( 193) = ( 0.5000000 0.0000000 0.3936170), wk = 0.0035971 k( 194) = ( 0.5000000 0.0000000 0.3829787), wk = 0.0035971 k( 195) = ( 0.5000000 0.0000000 0.3723404), wk = 0.0035971 k( 196) = ( 0.5000000 0.0000000 0.3617021), wk = 0.0035971 k( 197) = ( 0.5000000 0.0000000 0.3510638), wk = 0.0035971 k( 198) = ( 0.5000000 0.0000000 0.3404255), wk = 0.0035971 k( 199) = ( 0.5000000 0.0000000 0.3297872), wk = 0.0035971 k( 200) = ( 0.5000000 0.0000000 0.3191489), wk = 0.0035971 k( 201) = ( 0.5000000 0.0000000 0.3085106), wk = 0.0035971 k( 202) = ( 0.5000000 0.0000000 0.2978723), wk = 0.0035971 k( 203) = ( 0.5000000 0.0000000 0.2872340), wk = 0.0035971 k( 204) = ( 0.5000000 0.0000000 0.2765957), wk = 0.0035971 k( 205) = ( 0.5000000 0.0000000 0.2659574), wk = 0.0035971 k( 206) = ( 0.5000000 0.0000000 0.2553191), wk = 0.0035971 k( 207) = ( 0.5000000 0.0000000 0.2446809), wk = 0.0035971 k( 208) = ( 0.5000000 0.0000000 0.2340425), wk = 0.0035971 k( 209) = ( 0.5000000 0.0000000 0.2234043), wk = 0.0035971 k( 210) = ( 0.5000000 0.0000000 0.2127660), wk = 0.0035971 k( 211) = ( 0.5000000 0.0000000 0.2021277), wk = 0.0035971 k( 212) = ( 0.5000000 0.0000000 0.1914894), wk = 0.0035971 k( 213) = ( 0.5000000 0.0000000 0.1808511), wk = 0.0035971 k( 214) = ( 0.5000000 0.0000000 0.1702128), wk = 0.0035971 k( 215) = ( 0.5000000 0.0000000 0.1595745), wk = 0.0035971 k( 216) = ( 0.5000000 0.0000000 0.1489362), wk = 0.0035971 k( 217) = ( 0.5000000 0.0000000 0.1382979), wk = 0.0035971 k( 218) = ( 0.5000000 0.0000000 0.1276596), wk = 0.0035971 k( 219) = ( 0.5000000 0.0000000 0.1170213), wk = 0.0035971 k( 220) = ( 0.5000000 0.0000000 0.1063830), wk = 0.0035971 k( 221) = ( 0.5000000 0.0000000 0.0957447), wk = 0.0035971 k( 222) = ( 0.5000000 0.0000000 0.0851064), wk = 0.0035971 k( 223) = ( 0.5000000 0.0000000 0.0744681), wk = 0.0035971 k( 224) = ( 0.5000000 0.0000000 0.0638298), wk = 0.0035971 k( 225) = ( 0.5000000 0.0000000 0.0531915), wk = 0.0035971 k( 226) = ( 0.5000000 0.0000000 0.0425532), wk = 0.0035971 k( 227) = ( 0.5000000 0.0000000 0.0319149), wk = 0.0035971 k( 228) = ( 0.5000000 0.0000000 0.0212766), wk = 0.0035971 k( 229) = ( 0.5000000 0.0000000 0.0106383), wk = 0.0035971 k( 230) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0035971 k( 231) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0035971 k( 232) = ( 0.3333333 0.3333333 0.0106383), wk = 0.0035971 k( 233) = ( 0.3333333 0.3333333 0.0212766), wk = 0.0035971 k( 234) = ( 0.3333333 0.3333333 0.0319149), wk = 0.0035971 k( 235) = ( 0.3333333 0.3333333 0.0425532), wk = 0.0035971 k( 236) = ( 0.3333333 0.3333333 0.0531915), wk = 0.0035971 k( 237) = ( 0.3333333 0.3333333 0.0638298), wk = 0.0035971 k( 238) = ( 0.3333333 0.3333333 0.0744681), wk = 0.0035971 k( 239) = ( 0.3333333 0.3333333 0.0851064), wk = 0.0035971 k( 240) = ( 0.3333333 0.3333333 0.0957447), wk = 0.0035971 k( 241) = ( 0.3333333 0.3333333 0.1063830), wk = 0.0035971 k( 242) = ( 0.3333333 0.3333333 0.1170213), wk = 0.0035971 k( 243) = ( 0.3333333 0.3333333 0.1276596), wk = 0.0035971 k( 244) = ( 0.3333333 0.3333333 0.1382979), wk = 0.0035971 k( 245) = ( 0.3333333 0.3333333 0.1489362), wk = 0.0035971 k( 246) = ( 0.3333333 0.3333333 0.1595745), wk = 0.0035971 k( 247) = ( 0.3333333 0.3333333 0.1702128), wk = 0.0035971 k( 248) = ( 0.3333333 0.3333333 0.1808511), wk = 0.0035971 k( 249) = ( 0.3333333 0.3333333 0.1914894), wk = 0.0035971 k( 250) = ( 0.3333333 0.3333333 0.2021277), wk = 0.0035971 k( 251) = ( 0.3333333 0.3333333 0.2127660), wk = 0.0035971 k( 252) = ( 0.3333333 0.3333333 0.2234043), wk = 0.0035971 k( 253) = ( 0.3333333 0.3333333 0.2340425), wk = 0.0035971 k( 254) = ( 0.3333333 0.3333333 0.2446809), wk = 0.0035971 k( 255) = ( 0.3333333 0.3333333 0.2553191), wk = 0.0035971 k( 256) = ( 0.3333333 0.3333333 0.2659574), wk = 0.0035971 k( 257) = ( 0.3333333 0.3333333 0.2765957), wk = 0.0035971 k( 258) = ( 0.3333333 0.3333333 0.2872340), wk = 0.0035971 k( 259) = ( 0.3333333 0.3333333 0.2978723), wk = 0.0035971 k( 260) = ( 0.3333333 0.3333333 0.3085106), wk = 0.0035971 k( 261) = ( 0.3333333 0.3333333 0.3191489), wk = 0.0035971 k( 262) = ( 0.3333333 0.3333333 0.3297872), wk = 0.0035971 k( 263) = ( 0.3333333 0.3333333 0.3404255), wk = 0.0035971 k( 264) = ( 0.3333333 0.3333333 0.3510638), wk = 0.0035971 k( 265) = ( 0.3333333 0.3333333 0.3617021), wk = 0.0035971 k( 266) = ( 0.3333333 0.3333333 0.3723404), wk = 0.0035971 k( 267) = ( 0.3333333 0.3333333 0.3829787), wk = 0.0035971 k( 268) = ( 0.3333333 0.3333333 0.3936170), wk = 0.0035971 k( 269) = ( 0.3333333 0.3333333 0.4042553), wk = 0.0035971 k( 270) = ( 0.3333333 0.3333333 0.4148936), wk = 0.0035971 k( 271) = ( 0.3333333 0.3333333 0.4255319), wk = 0.0035971 k( 272) = ( 0.3333333 0.3333333 0.4361702), wk = 0.0035971 k( 273) = ( 0.3333333 0.3333333 0.4468085), wk = 0.0035971 k( 274) = ( 0.3333333 0.3333333 0.4574468), wk = 0.0035971 k( 275) = ( 0.3333333 0.3333333 0.4680851), wk = 0.0035971 k( 276) = ( 0.3333333 0.3333333 0.4787234), wk = 0.0035971 k( 277) = ( 0.3333333 0.3333333 0.4893617), wk = 0.0035971 k( 278) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0035971 Dense grid: 76381 G-vectors FFT dimensions: ( 75, 75, 32) Smooth grid: 58895 G-vectors FFT dimensions: ( 72, 72, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 320, 46) NL pseudopotentials 0.48 Mb ( 160, 198) Each V/rho on FFT grid 0.09 Mb ( 5625) Each G-vector array 0.01 Mb ( 1592) G-vector shells 0.01 Mb ( 810) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.90 Mb ( 320, 184) Each subspace H/S matrix 0.52 Mb ( 184, 184) Each matrix 0.28 Mb ( 198, 2, 46) The potential is recalculated from file : ./Zr6Al2Fe.save/charge-density.dat Starting wfc are 142 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 c_bands: 4 eigenvalues not converged total cpu time spent up to now is 48.7 secs Computing kpt #: 2 c_bands: 4 eigenvalues not converged total cpu time spent up to now is 56.5 secs Computing kpt #: 3 c_bands: 4 eigenvalues not converged total cpu time spent up to now is 64.2 secs Computing kpt #: 4 c_bands: 4 eigenvalues not converged total cpu time spent up to now is 71.7 secs Computing kpt #: 5 c_bands: 4 eigenvalues not converged total cpu time spent up to now is 79.7 secs Computing kpt #: 6 c_bands: 4 eigenvalues not converged total cpu time spent up to now is 88.6 secs Computing kpt #: 7 c_bands: 4 eigenvalues not converged total cpu time spent up to now is 96.1 secs Computing kpt #: 8 c_bands: 4 eigenvalues not converged total cpu time spent up to now is 103.4 secs Computing kpt #: 9 c_bands: 4 eigenvalues not converged total cpu time spent up to now is 110.7 secs Computing kpt #: 10 c_bands: 3 eigenvalues not converged total cpu time spent up to now is 118.0 secs Computing kpt #: 11 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 125.3 secs Computing kpt #: 12 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 132.9 secs Computing kpt #: 13 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 139.7 secs Computing kpt #: 14 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 147.1 secs Computing kpt #: 15 total cpu time spent up to now is 154.1 secs Computing kpt #: 16 total cpu time spent up to now is 160.8 secs Computing kpt #: 17 total cpu time spent up to now is 167.1 secs Computing kpt #: 18 total cpu time spent up to now is 174.0 secs Computing kpt #: 19 total cpu time spent up to now is 181.6 secs Computing kpt #: 20 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 191.9 secs Computing kpt #: 21 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 201.0 secs Computing kpt #: 22 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 208.5 secs Computing kpt #: 23 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 215.7 secs Computing kpt #: 24 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 223.0 secs Computing kpt #: 25 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 230.3 secs Computing kpt #: 26 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 237.7 secs Computing kpt #: 27 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 245.0 secs Computing kpt #: 28 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 252.1 secs Computing kpt #: 29 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 259.9 secs Computing kpt #: 30 total cpu time spent up to now is 267.2 secs Computing kpt #: 31 total cpu time spent up to now is 274.0 secs Computing kpt #: 32 total cpu time spent up to now is 280.8 secs Computing kpt #: 33 total cpu time spent up to now is 287.2 secs Computing kpt #: 34 total cpu time spent up to now is 293.5 secs Computing kpt #: 35 total cpu time spent up to now is 299.7 secs Computing kpt #: 36 total cpu time spent up to now is 306.6 secs Computing kpt #: 37 total cpu time spent up to now is 313.0 secs Computing kpt #: 38 total cpu time spent up to now is 319.2 secs Computing kpt #: 39 total cpu time spent up to now is 325.4 secs Computing kpt #: 40 total cpu time spent up to now is 333.5 secs Computing kpt #: 41 total cpu time spent up to now is 339.6 secs Computing kpt #: 42 total cpu time spent up to now is 345.9 secs Computing kpt #: 43 total cpu time spent up to now is 352.7 secs Computing kpt #: 44 total cpu time spent up to now is 359.6 secs Computing kpt #: 45 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 366.5 secs Computing kpt #: 46 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 373.6 secs Computing kpt #: 47 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 381.3 secs Computing kpt #: 48 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 388.5 secs Computing kpt #: 49 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 396.0 secs Computing kpt #: 50 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 403.1 secs Computing kpt #: 51 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 410.1 secs Computing kpt #: 52 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 417.1 secs Computing kpt #: 53 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 424.2 secs Computing kpt #: 54 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 431.4 secs Computing kpt #: 55 c_bands: 3 eigenvalues not converged total cpu time spent up to now is 439.0 secs Computing kpt #: 56 c_bands: 4 eigenvalues not converged total cpu time spent up to now is 446.4 secs Computing kpt #: 57 c_bands: 4 eigenvalues not converged total cpu time spent up to now is 453.7 secs Computing kpt #: 58 c_bands: 3 eigenvalues not converged total cpu time spent up to now is 460.9 secs Computing kpt #: 59 c_bands: 4 eigenvalues not converged total cpu time spent up to now is 468.1 secs Computing kpt #: 60 c_bands: 4 eigenvalues not converged total cpu time spent up to now is 475.3 secs Computing kpt #: 61 c_bands: 4 eigenvalues not converged total cpu time spent up to now is 483.3 secs Computing kpt #: 62 c_bands: 4 eigenvalues not converged total cpu time spent up to now is 490.9 secs Computing kpt #: 63 c_bands: 4 eigenvalues not converged total cpu time spent up to now is 498.2 secs Computing kpt #: 64 c_bands: 4 eigenvalues not converged total cpu time spent up to now is 505.5 secs Computing kpt #: 65 c_bands: 4 eigenvalues not converged total cpu time spent up to now is 512.7 secs Computing kpt #: 66 c_bands: 3 eigenvalues not converged total cpu time spent up to now is 520.0 secs Computing kpt #: 67 c_bands: 4 eigenvalues not converged total cpu time spent up to now is 527.4 secs Computing kpt #: 68 c_bands: 4 eigenvalues not converged total cpu time spent up to now is 534.5 secs Computing kpt #: 69 c_bands: 4 eigenvalues not converged total cpu time spent up to now is 541.9 secs Computing kpt #: 70 c_bands: 4 eigenvalues not converged total cpu time spent up to now is 549.2 secs Computing kpt #: 71 c_bands: 4 eigenvalues not converged total cpu time spent up to now is 556.6 secs Computing kpt #: 72 c_bands: 4 eigenvalues not converged total cpu time spent up to now is 564.2 secs Computing kpt #: 73 c_bands: 4 eigenvalues not converged total cpu time spent up to now is 571.8 secs Computing kpt #: 74 c_bands: 4 eigenvalues not converged total cpu time spent up to now is 579.4 secs Computing kpt #: 75 c_bands: 4 eigenvalues not converged total cpu time spent up to now is 587.0 secs Computing kpt #: 76 c_bands: 4 eigenvalues not converged total cpu time spent up to now is 594.2 secs Computing kpt #: 77 c_bands: 4 eigenvalues not converged total cpu time spent up to now is 601.3 secs Computing kpt #: 78 c_bands: 4 eigenvalues not converged total cpu time spent up to now is 608.8 secs Computing kpt #: 79 c_bands: 4 eigenvalues not converged total cpu time spent up to now is 615.9 secs Computing kpt #: 80 c_bands: 4 eigenvalues not converged total cpu time spent up to now is 622.9 secs Computing kpt #: 81 c_bands: 4 eigenvalues not converged total cpu time spent up to now is 630.1 secs Computing kpt #: 82 c_bands: 4 eigenvalues not converged total cpu time spent up to now is 637.3 secs Computing kpt #: 83 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 644.4 secs Computing kpt #: 84 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 651.5 secs Computing kpt #: 85 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 658.5 secs Computing kpt #: 86 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 665.3 secs Computing kpt #: 87 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 672.0 secs Computing kpt #: 88 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 678.9 secs Computing kpt #: 89 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 685.7 secs Computing kpt #: 90 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 692.9 secs Computing kpt #: 91 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 699.7 secs Computing kpt #: 92 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 706.5 secs Computing kpt #: 93 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 713.9 secs Computing kpt #: 94 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 721.0 secs Computing kpt #: 95 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 728.0 secs Computing kpt #: 96 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 734.8 secs Computing kpt #: 97 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 741.6 secs Computing kpt #: 98 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 748.7 secs Computing kpt #: 99 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 755.8 secs Computing kpt #: 100 total cpu time spent up to now is 762.5 secs Computing kpt #: 101 total cpu time spent up to now is 768.8 secs Computing kpt #: 102 total cpu time spent up to now is 774.9 secs Computing kpt #: 103 total cpu time spent up to now is 781.8 secs Computing kpt #: 104 total cpu time spent up to now is 788.5 secs Computing kpt #: 105 total cpu time spent up to now is 794.9 secs Computing kpt #: 106 total cpu time spent up to now is 801.8 secs Computing kpt #: 107 total cpu time spent up to now is 808.0 secs Computing kpt #: 108 total cpu time spent up to now is 813.6 secs Computing kpt #: 109 total cpu time spent up to now is 819.7 secs Computing kpt #: 110 total cpu time spent up to now is 825.1 secs Computing kpt #: 111 total cpu time spent up to now is 830.3 secs Computing kpt #: 112 total cpu time spent up to now is 836.4 secs Computing kpt #: 113 total cpu time spent up to now is 841.2 secs Computing kpt #: 114 total cpu time spent up to now is 845.9 secs Computing kpt #: 115 total cpu time spent up to now is 851.1 secs Computing kpt #: 116 total cpu time spent up to now is 855.8 secs Computing kpt #: 117 total cpu time spent up to now is 860.6 secs Computing kpt #: 118 total cpu time spent up to now is 865.4 secs Computing kpt #: 119 total cpu time spent up to now is 870.4 secs Computing kpt #: 120 total cpu time spent up to now is 875.2 secs Computing kpt #: 121 total cpu time spent up to now is 880.1 secs Computing kpt #: 122 total cpu time spent up to now is 885.1 secs Computing kpt #: 123 total cpu time spent up to now is 890.5 secs Computing kpt #: 124 total cpu time spent up to now is 895.9 secs Computing kpt #: 125 total cpu time spent up to now is 902.0 secs Computing kpt #: 126 total cpu time spent up to now is 908.6 secs Computing kpt #: 127 total cpu time spent up to now is 915.2 secs Computing kpt #: 128 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 922.6 secs Computing kpt #: 129 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 929.7 secs Computing kpt #: 130 total cpu time spent up to now is 936.3 secs Computing kpt #: 131 total cpu time spent up to now is 942.5 secs Computing kpt #: 132 total cpu time spent up to now is 947.7 secs Computing kpt #: 133 total cpu time spent up to now is 953.0 secs Computing kpt #: 134 total cpu time spent up to now is 959.0 secs Computing kpt #: 135 total cpu time spent up to now is 965.1 secs Computing kpt #: 136 total cpu time spent up to now is 971.3 secs Computing kpt #: 137 total cpu time spent up to now is 977.5 secs Computing kpt #: 138 total cpu time spent up to now is 984.3 secs Computing kpt #: 139 total cpu time spent up to now is 990.4 secs Computing kpt #: 140 total cpu time spent up to now is 996.6 secs Computing kpt #: 141 total cpu time spent up to now is 1004.0 secs Computing kpt #: 142 total cpu time spent up to now is 1011.3 secs Computing kpt #: 143 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1018.9 secs Computing kpt #: 144 total cpu time spent up to now is 1025.3 secs Computing kpt #: 145 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1032.2 secs Computing kpt #: 146 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1039.6 secs Computing kpt #: 147 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1046.5 secs Computing kpt #: 148 total cpu time spent up to now is 1052.8 secs Computing kpt #: 149 total cpu time spent up to now is 1058.7 secs Computing kpt #: 150 total cpu time spent up to now is 1064.1 secs Computing kpt #: 151 total cpu time spent up to now is 1069.0 secs Computing kpt #: 152 total cpu time spent up to now is 1073.9 secs Computing kpt #: 153 total cpu time spent up to now is 1078.7 secs Computing kpt #: 154 total cpu time spent up to now is 1085.9 secs Computing kpt #: 155 total cpu time spent up to now is 1091.4 secs Computing kpt #: 156 total cpu time spent up to now is 1096.4 secs Computing kpt #: 157 total cpu time spent up to now is 1101.4 secs Computing kpt #: 158 total cpu time spent up to now is 1106.6 secs Computing kpt #: 159 total cpu time spent up to now is 1112.0 secs Computing kpt #: 160 total cpu time spent up to now is 1117.7 secs Computing kpt #: 161 total cpu time spent up to now is 1123.7 secs Computing kpt #: 162 total cpu time spent up to now is 1130.0 secs Computing kpt #: 163 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1137.3 secs Computing kpt #: 164 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1144.5 secs Computing kpt #: 165 total cpu time spent up to now is 1151.7 secs Computing kpt #: 166 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1159.0 secs Computing kpt #: 167 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1166.2 secs Computing kpt #: 168 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1173.0 secs Computing kpt #: 169 total cpu time spent up to now is 1180.1 secs Computing kpt #: 170 total cpu time spent up to now is 1186.2 secs Computing kpt #: 171 total cpu time spent up to now is 1191.5 secs Computing kpt #: 172 total cpu time spent up to now is 1197.2 secs Computing kpt #: 173 total cpu time spent up to now is 1202.8 secs Computing kpt #: 174 total cpu time spent up to now is 1207.9 secs Computing kpt #: 175 total cpu time spent up to now is 1213.1 secs Computing kpt #: 176 total cpu time spent up to now is 1218.6 secs Computing kpt #: 177 total cpu time spent up to now is 1224.3 secs Computing kpt #: 178 total cpu time spent up to now is 1229.2 secs Computing kpt #: 179 total cpu time spent up to now is 1234.5 secs Computing kpt #: 180 total cpu time spent up to now is 1239.4 secs Computing kpt #: 181 total cpu time spent up to now is 1244.3 secs Computing kpt #: 182 total cpu time spent up to now is 1249.2 secs Computing kpt #: 183 total cpu time spent up to now is 1255.6 secs Computing kpt #: 184 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1262.5 secs Computing kpt #: 185 total cpu time spent up to now is 1268.2 secs Computing kpt #: 186 total cpu time spent up to now is 1274.0 secs Computing kpt #: 187 total cpu time spent up to now is 1279.4 secs Computing kpt #: 188 total cpu time spent up to now is 1284.6 secs Computing kpt #: 189 total cpu time spent up to now is 1289.5 secs Computing kpt #: 190 total cpu time spent up to now is 1294.4 secs Computing kpt #: 191 total cpu time spent up to now is 1299.1 secs Computing kpt #: 192 total cpu time spent up to now is 1303.6 secs Computing kpt #: 193 total cpu time spent up to now is 1308.4 secs Computing kpt #: 194 total cpu time spent up to now is 1312.9 secs Computing kpt #: 195 total cpu time spent up to now is 1317.4 secs Computing kpt #: 196 total cpu time spent up to now is 1321.9 secs Computing kpt #: 197 total cpu time spent up to now is 1326.3 secs Computing kpt #: 198 total cpu time spent up to now is 1330.8 secs Computing kpt #: 199 total cpu time spent up to now is 1335.3 secs Computing kpt #: 200 total cpu time spent up to now is 1340.2 secs Computing kpt #: 201 total cpu time spent up to now is 1344.8 secs Computing kpt #: 202 total cpu time spent up to now is 1349.5 secs Computing kpt #: 203 total cpu time spent up to now is 1354.0 secs Computing kpt #: 204 total cpu time spent up to now is 1358.6 secs Computing kpt #: 205 total cpu time spent up to now is 1363.1 secs Computing kpt #: 206 total cpu time spent up to now is 1367.6 secs Computing kpt #: 207 total cpu time spent up to now is 1372.2 secs Computing kpt #: 208 total cpu time spent up to now is 1376.8 secs Computing kpt #: 209 total cpu time spent up to now is 1383.1 secs Computing kpt #: 210 total cpu time spent up to now is 1389.0 secs Computing kpt #: 211 total cpu time spent up to now is 1393.8 secs Computing kpt #: 212 total cpu time spent up to now is 1398.9 secs Computing kpt #: 213 total cpu time spent up to now is 1404.0 secs Computing kpt #: 214 total cpu time spent up to now is 1409.3 secs Computing kpt #: 215 total cpu time spent up to now is 1414.4 secs Computing kpt #: 216 total cpu time spent up to now is 1419.9 secs Computing kpt #: 217 total cpu time spent up to now is 1425.7 secs Computing kpt #: 218 total cpu time spent up to now is 1432.1 secs Computing kpt #: 219 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1438.7 secs Computing kpt #: 220 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1445.6 secs Computing kpt #: 221 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1452.4 secs Computing kpt #: 222 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1459.3 secs Computing kpt #: 223 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1466.6 secs Computing kpt #: 224 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1473.7 secs Computing kpt #: 225 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1480.8 secs Computing kpt #: 226 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1488.0 secs Computing kpt #: 227 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1495.4 secs Computing kpt #: 228 c_bands: 4 eigenvalues not converged total cpu time spent up to now is 1502.8 secs Computing kpt #: 229 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1510.2 secs Computing kpt #: 230 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1517.5 secs Computing kpt #: 231 total cpu time spent up to now is 1523.8 secs Computing kpt #: 232 total cpu time spent up to now is 1530.5 secs Computing kpt #: 233 total cpu time spent up to now is 1537.5 secs Computing kpt #: 234 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1544.5 secs Computing kpt #: 235 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1552.1 secs Computing kpt #: 236 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1559.3 secs Computing kpt #: 237 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1566.3 secs Computing kpt #: 238 total cpu time spent up to now is 1573.2 secs Computing kpt #: 239 total cpu time spent up to now is 1579.4 secs Computing kpt #: 240 total cpu time spent up to now is 1584.9 secs Computing kpt #: 241 total cpu time spent up to now is 1589.7 secs Computing kpt #: 242 total cpu time spent up to now is 1594.7 secs Computing kpt #: 243 total cpu time spent up to now is 1599.5 secs Computing kpt #: 244 total cpu time spent up to now is 1604.1 secs Computing kpt #: 245 total cpu time spent up to now is 1608.7 secs Computing kpt #: 246 total cpu time spent up to now is 1613.3 secs Computing kpt #: 247 total cpu time spent up to now is 1617.9 secs Computing kpt #: 248 total cpu time spent up to now is 1622.3 secs Computing kpt #: 249 total cpu time spent up to now is 1626.7 secs Computing kpt #: 250 total cpu time spent up to now is 1631.8 secs Computing kpt #: 251 total cpu time spent up to now is 1636.3 secs Computing kpt #: 252 total cpu time spent up to now is 1640.6 secs Computing kpt #: 253 total cpu time spent up to now is 1645.8 secs Computing kpt #: 254 total cpu time spent up to now is 1650.2 secs Computing kpt #: 255 total cpu time spent up to now is 1654.9 secs Computing kpt #: 256 total cpu time spent up to now is 1659.2 secs Computing kpt #: 257 total cpu time spent up to now is 1663.5 secs Computing kpt #: 258 total cpu time spent up to now is 1668.0 secs Computing kpt #: 259 total cpu time spent up to now is 1672.3 secs Computing kpt #: 260 total cpu time spent up to now is 1677.5 secs Computing kpt #: 261 total cpu time spent up to now is 1683.7 secs Computing kpt #: 262 total cpu time spent up to now is 1689.0 secs Computing kpt #: 263 total cpu time spent up to now is 1693.3 secs Computing kpt #: 264 total cpu time spent up to now is 1697.8 secs Computing kpt #: 265 total cpu time spent up to now is 1702.1 secs Computing kpt #: 266 total cpu time spent up to now is 1706.5 secs Computing kpt #: 267 total cpu time spent up to now is 1711.1 secs Computing kpt #: 268 total cpu time spent up to now is 1715.9 secs Computing kpt #: 269 total cpu time spent up to now is 1720.4 secs Computing kpt #: 270 total cpu time spent up to now is 1724.9 secs Computing kpt #: 271 total cpu time spent up to now is 1729.6 secs Computing kpt #: 272 total cpu time spent up to now is 1734.1 secs Computing kpt #: 273 total cpu time spent up to now is 1739.3 secs Computing kpt #: 274 total cpu time spent up to now is 1744.2 secs Computing kpt #: 275 total cpu time spent up to now is 1749.1 secs Computing kpt #: 276 total cpu time spent up to now is 1754.0 secs Computing kpt #: 277 total cpu time spent up to now is 1759.0 secs Computing kpt #: 278 total cpu time spent up to now is 1764.1 secs ethr = 2.63E-11, avg # of iterations = 89.1 total cpu time spent up to now is 1764.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 7335 PWs) bands (ev): 1.0931 1.0931 2.8629 2.8629 4.1628 4.1628 4.9054 4.9054 4.9517 4.9517 5.5011 5.5011 5.5348 5.5348 5.5683 5.5683 6.1912 6.1912 6.2130 6.2130 6.9855 6.9855 7.0251 7.0251 7.0545 7.0545 7.0832 7.0832 7.1073 7.1073 8.2233 8.2233 8.2261 8.2261 8.9447 8.9447 9.0786 9.0786 9.3227 9.3227 9.3848 9.3848 9.4880 9.4880 9.6023 9.6023 k = 0.0217 0.0126-0.0000 ( 7329 PWs) bands (ev): 1.0948 1.0948 2.8606 2.8606 4.1610 4.1610 4.9021 4.9023 4.9479 4.9481 5.5006 5.5010 5.5397 5.5403 5.5725 5.5727 6.1906 6.1908 6.2125 6.2127 6.9853 6.9853 7.0248 7.0248 7.0556 7.0556 7.0856 7.0858 7.1093 7.1095 8.2210 8.2213 8.2240 8.2243 8.9459 8.9459 9.0798 9.0798 9.3191 9.3192 9.3793 9.3796 9.4960 9.4963 9.6035 9.6039 k = 0.0435 0.0251-0.0000 ( 7321 PWs) bands (ev): 1.0998 1.0998 2.8536 2.8536 4.1553 4.1554 4.8919 4.8932 4.9373 4.9388 5.4996 5.5015 5.5530 5.5560 5.5843 5.5858 6.1877 6.1895 6.2112 6.2130 6.9847 6.9847 7.0239 7.0240 7.0586 7.0587 7.0924 7.0936 7.1150 7.1161 8.2138 8.2155 8.2176 8.2194 8.9495 8.9495 9.0834 9.0834 9.3065 9.3071 9.3695 9.3710 9.5136 9.5157 9.6062 9.6095 k = 0.0652 0.0377-0.0000 ( 7321 PWs) bands (ev): 1.1081 1.1081 2.8420 2.8420 4.1457 4.1457 4.8742 4.8777 4.9230 4.9272 5.4993 5.5028 5.5730 5.5792 5.6027 5.6061 6.1815 6.1860 6.2106 6.2153 6.9835 6.9836 7.0226 7.0227 7.0638 7.0640 7.1029 7.1064 7.1240 7.1274 8.2019 8.2054 8.2080 8.2115 8.9556 8.9556 9.0893 9.0894 9.2850 9.2859 9.3633 9.3663 9.5323 9.5382 9.6096 9.6196 k = 0.0870 0.0502-0.0000 ( 7331 PWs) bands (ev): 1.1197 1.1197 2.8259 2.8259 4.1317 4.1318 4.8493 4.8551 4.9094 4.9165 5.5000 5.5047 5.5987 5.6073 5.6262 5.6315 6.1719 6.1792 6.2122 6.2199 6.9817 6.9819 7.0209 7.0211 7.0711 7.0718 7.1164 7.1233 7.1363 7.1434 8.1861 8.1904 8.1964 8.2009 8.9640 8.9641 9.0974 9.0976 9.2583 9.2591 9.3606 9.3647 9.5479 9.5587 9.6145 9.6329 k = 0.1087 0.0628-0.0000 ( 7341 PWs) bands (ev): 1.1346 1.1346 2.8056 2.8056 4.1132 4.1135 4.8189 4.8260 4.8995 4.9088 5.5015 5.5069 5.6283 5.6379 5.6537 5.6601 6.1599 6.1693 6.2165 6.2267 6.9792 6.9795 7.0187 7.0190 7.0806 7.0824 7.1322 7.1416 7.1536 7.1639 8.1667 8.1715 8.1827 8.1878 8.9748 8.9749 9.1076 9.1079 9.2298 9.2302 9.3595 9.3643 9.5599 9.5737 9.6229 9.6465 k = 0.1304 0.0753-0.0000 ( 7331 PWs) bands (ev): 1.1527 1.1527 2.7812 2.7812 4.0902 4.0905 4.7849 4.7924 4.8944 4.9049 5.5036 5.5094 5.6600 5.6693 5.6838 5.6905 6.1464 6.1574 6.2232 6.2354 6.9760 6.9764 7.0162 7.0165 7.0923 7.0956 7.1497 7.1584 7.1775 7.1883 8.1446 8.1496 8.1674 8.1729 8.9878 8.9880 9.1196 9.1203 9.2010 9.2013 9.3585 9.3636 9.5691 9.5821 9.6356 9.6602 k = 0.1522 0.0879-0.0000 ( 7331 PWs) bands (ev): 1.1739 1.1739 2.7530 2.7530 4.0629 4.0634 4.7490 4.7564 4.8943 4.9057 5.5059 5.5119 5.6918 5.6999 5.7150 5.7213 6.1324 6.1445 6.2323 6.2460 6.9722 6.9727 7.0134 7.0137 7.1057 7.1113 7.1686 7.1748 7.2058 7.2158 8.1203 8.1253 8.1511 8.1567 9.0030 9.0032 9.1330 9.1346 9.1728 9.1744 9.3571 9.3618 9.5764 9.5860 9.6489 9.6757 k = 0.1739 0.1004-0.0000 ( 7341 PWs) bands (ev): 1.1982 1.1982 2.7212 2.7213 4.0319 4.0325 4.7123 4.7194 4.8993 4.9112 5.5082 5.5145 5.7219 5.7285 5.7462 5.7518 6.1188 6.1318 6.2438 6.2588 6.9678 6.9683 7.0103 7.0107 7.1205 7.1288 7.1884 7.1915 7.2364 7.2455 8.0946 8.0992 8.1344 8.1400 9.0202 9.0206 9.1402 9.1460 9.1507 9.1571 9.3547 9.3585 9.5823 9.5879 9.6584 9.6886 k = 0.1957 0.1130-0.0000 ( 7341 PWs) bands (ev): 1.2255 1.2255 2.6860 2.6861 3.9980 3.9986 4.6758 4.6825 4.9092 4.9214 5.5104 5.5168 5.7488 5.7539 5.7762 5.7812 6.1070 6.1204 6.2581 6.2739 6.9629 6.9635 7.0071 7.0075 7.1360 7.1475 7.2085 7.2088 7.2682 7.2764 8.0680 8.0723 8.1180 8.1235 9.0392 9.0399 9.1212 9.1215 9.1683 9.1699 9.3514 9.3535 9.5871 9.5889 9.6629 9.6919 k = 0.2174 0.1255-0.0000 ( 7349 PWs) bands (ev): 1.2556 1.2556 2.6478 2.6479 3.9620 3.9627 4.6400 4.6463 4.9236 4.9361 5.5120 5.5185 5.7710 5.7747 5.8041 5.8085 6.0983 6.1116 6.2752 6.2914 6.9575 6.9582 7.0037 7.0042 7.1514 7.1663 7.2256 7.2295 7.3000 7.3075 8.0414 8.0452 8.1027 8.1079 9.0596 9.0607 9.0998 9.1010 9.1872 9.1885 9.3468 9.3470 9.5893 9.5911 9.6639 9.6907 k = 0.2391 0.1381-0.0000 ( 7359 PWs) bands (ev): 1.2885 1.2885 2.6067 2.6068 3.9251 3.9258 4.6056 4.6114 4.9420 4.9546 5.5128 5.5195 5.7872 5.7899 5.8295 5.8333 6.0937 6.1064 6.2954 6.3117 6.9520 6.9527 7.0005 7.0010 7.1661 7.1843 7.2429 7.2501 7.3307 7.3375 8.0154 8.0187 8.0891 8.0940 9.0763 9.0774 9.0866 9.0885 9.2073 9.2090 9.3384 9.3417 9.5894 9.5944 9.6630 9.6879 k = 0.2609 0.1506-0.0000 ( 7363 PWs) bands (ev): 1.3239 1.3239 2.5631 2.5632 3.8881 3.8889 4.5730 4.5782 4.9638 4.9765 5.5123 5.5192 5.7969 5.7987 5.8523 5.8554 6.0939 6.1053 6.3189 6.3348 6.9463 6.9470 6.9973 6.9978 7.1792 7.2002 7.2603 7.2704 7.3592 7.3655 7.9906 7.9935 8.0777 8.0823 9.0643 9.0666 9.1069 9.1080 9.2282 9.2311 9.3286 9.3359 9.5889 9.5970 9.6608 9.6841 k = 0.2826 0.1632-0.0000 ( 7359 PWs) bands (ev): 1.3617 1.3617 2.5172 2.5174 3.8519 3.8527 4.5423 4.5471 4.9885 5.0012 5.5102 5.5173 5.8000 5.8014 5.8725 5.8749 6.0985 6.1082 6.3454 6.3608 6.9406 6.9414 6.9942 6.9947 7.1901 7.2128 7.2779 7.2900 7.3848 7.3905 7.9678 7.9703 8.0690 8.0734 9.0526 9.0563 9.1305 9.1324 9.2491 9.2547 9.3175 9.3304 9.5879 9.5988 9.6577 9.6794 k = 0.3043 0.1757-0.0000 ( 7363 PWs) bands (ev): 1.4016 1.4016 2.4695 2.4697 3.8174 3.8181 4.5140 4.5183 5.0154 5.0281 5.5061 5.5134 5.7979 5.7992 5.8901 5.8919 6.1064 6.1141 6.3747 6.3893 6.9351 6.9358 6.9913 6.9918 7.1980 7.2215 7.2956 7.3088 7.4066 7.4116 7.9475 7.9498 8.0631 8.0673 9.0449 9.0499 9.1545 9.1573 9.2680 9.2796 9.3056 9.3273 9.5860 9.5995 9.6538 9.6739 k = 0.3261 0.1883-0.0000 ( 7359 PWs) bands (ev): 1.4433 1.4433 2.4203 2.4205 3.7850 3.7857 4.4883 4.4921 5.0442 5.0567 5.4995 5.5070 5.7923 5.7935 5.9054 5.9068 6.1159 6.1218 6.4062 6.4198 6.9298 6.9305 6.9886 6.9891 7.2025 7.2257 7.3130 7.3266 7.4244 7.4284 7.9303 7.9324 8.0599 8.0640 9.0415 9.0479 9.1782 9.1819 9.2792 9.2909 9.3079 9.3322 9.5832 9.5990 9.6494 9.6676 k = 0.3478 0.2008-0.0000 ( 7359 PWs) bands (ev): 1.4864 1.4864 2.3703 2.3704 3.7555 3.7561 4.4652 4.4686 5.0742 5.0864 5.4901 5.4978 5.7849 5.7861 5.9186 5.9196 6.1258 6.1301 6.4391 6.4516 6.9248 6.9256 6.9862 6.9866 7.2034 7.2253 7.3298 7.3434 7.4379 7.4407 7.9164 7.9186 8.0590 8.0630 9.0424 9.0503 9.2011 9.2057 9.2775 9.2787 9.3357 9.3492 9.5793 9.5969 9.6444 9.6609 k = 0.3696 0.2134-0.0000 ( 7357 PWs) bands (ev): 1.5303 1.5304 2.3200 2.3201 3.7292 3.7297 4.4450 4.4479 5.1050 5.1168 5.4778 5.4856 5.7772 5.7784 5.9297 5.9305 6.1352 6.1382 6.4723 6.4837 6.9204 6.9211 6.9840 6.9844 7.2007 7.2208 7.3459 7.3591 7.4472 7.4484 7.9059 7.9082 8.0600 8.0638 9.0475 9.0570 9.2224 9.2278 9.2630 9.2712 9.3653 9.3736 9.5746 9.5932 9.6392 9.6540 k = 0.3913 0.2259-0.0000 ( 7349 PWs) bands (ev): 1.5743 1.5743 2.2704 2.2705 3.7065 3.7069 4.4278 4.4302 5.1360 5.1473 5.4627 5.4706 5.7701 5.7712 5.9389 5.9396 6.1435 6.1455 6.5046 6.5148 6.9165 6.9171 6.9821 6.9825 7.1952 7.2129 7.3611 7.3737 7.4520 7.4526 7.8986 7.9009 8.0620 8.0656 9.0564 9.0675 9.2404 9.2471 9.2492 9.2609 9.3959 9.4012 9.5692 9.5879 9.6339 9.6468 k = 0.4130 0.2385-0.0000 ( 7358 PWs) bands (ev): 1.6171 1.6171 2.2228 2.2229 3.6876 3.6879 4.4136 4.4155 5.1665 5.1771 5.4452 5.4530 5.7642 5.7651 5.9464 5.9469 6.1503 6.1516 6.5347 6.5433 6.9132 6.9138 6.9806 6.9808 7.1878 7.2026 7.3754 7.3875 7.4520 7.4545 7.8941 7.8963 8.0646 8.0678 9.0685 9.0811 9.2313 9.2466 9.2597 9.2657 9.4267 9.4299 9.5637 9.5815 9.6289 9.6397 k = 0.4348 0.2510-0.0000 ( 7354 PWs) bands (ev): 1.6568 1.6568 2.1792 2.1793 3.6727 3.6730 4.4025 4.4040 5.1956 5.2052 5.4266 5.4340 5.7596 5.7604 5.9522 5.9526 6.1556 6.1564 6.5609 6.5678 6.9106 6.9111 6.9793 6.9795 7.1799 7.1915 7.3889 7.4002 7.4489 7.4531 7.8917 7.8937 8.0672 8.0698 9.0831 9.0966 9.2160 9.2326 9.2738 9.2790 9.4562 9.4583 9.5587 9.5746 9.6244 9.6326 k = 0.4565 0.2636-0.0000 ( 7368 PWs) bands (ev): 1.6905 1.6905 2.1427 2.1428 3.6621 3.6622 4.3947 4.3956 5.2217 5.2295 5.4087 5.4150 5.7565 5.7570 5.9563 5.9566 6.1593 6.1598 6.5817 6.5866 6.9087 6.9090 6.9784 6.9786 7.1733 7.1812 7.4014 7.4117 7.4435 7.4492 7.8908 7.8923 8.0694 8.0713 9.0987 9.1119 9.2019 9.2177 9.2847 9.2886 9.4823 9.4839 9.5550 9.5680 9.6208 9.6259 k = 0.4783 0.2761-0.0000 ( 7360 PWs) bands (ev): 1.7140 1.7140 2.1175 2.1176 3.6556 3.6557 4.3900 4.3905 5.2419 5.2466 5.3953 5.3992 5.7547 5.7550 5.9589 5.9590 6.1616 6.1618 6.5955 6.5980 6.9076 6.9078 6.9779 6.9780 7.1693 7.1734 7.4127 7.4211 7.4372 7.4433 7.8907 7.8915 8.0710 8.0720 9.1135 9.1229 9.1924 9.2032 9.2920 9.2941 9.5016 9.5028 9.5539 9.5619 9.6183 9.6205 k = 0.5000 0.2887-0.0000 ( 7350 PWs) bands (ev): 1.7225 1.7225 2.1084 2.1084 3.6535 3.6535 4.3887 4.3887 5.2514 5.2514 5.3914 5.3914 5.7543 5.7543 5.9598 5.9598 6.1624 6.1624 6.6011 6.6011 6.9073 6.9073 6.9778 6.9778 7.1693 7.1693 7.4216 7.4216 7.4369 7.4369 7.8911 7.8911 8.0719 8.0719 9.1235 9.1235 9.1929 9.1929 9.2952 9.2952 9.5095 9.5095 9.5567 9.5567 9.6178 9.6178 k = 0.5000 0.2887-0.0000 ( 7350 PWs) bands (ev): 1.7225 1.7225 2.1084 2.1084 3.6535 3.6535 4.3887 4.3887 5.2514 5.2514 5.3914 5.3914 5.7543 5.7543 5.9598 5.9598 6.1624 6.1624 6.6011 6.6011 6.9073 6.9073 6.9778 6.9778 7.1693 7.1693 7.4216 7.4216 7.4369 7.4369 7.8911 7.8911 8.0719 8.0719 9.1235 9.1235 9.1929 9.1929 9.2952 9.2952 9.5095 9.5095 9.5567 9.5567 9.6178 9.6178 k = 0.4881 0.3093-0.0000 ( 7348 PWs) bands (ev): 1.7238 1.7238 2.1082 2.1082 3.6472 3.6472 4.3957 4.3957 5.2494 5.2494 5.3881 5.3881 5.7559 5.7559 5.9614 5.9614 6.1623 6.1623 6.6039 6.6039 6.9074 6.9074 6.9775 6.9775 7.1691 7.1691 7.4200 7.4200 7.4355 7.4355 7.8925 7.8925 8.0713 8.0713 9.1243 9.1243 9.1930 9.1930 9.2963 9.2963 9.5107 9.5107 9.5556 9.5556 9.6162 9.6162 k = 0.4762 0.3299-0.0000 ( 7344 PWs) bands (ev): 1.7275 1.7275 2.1075 2.1075 3.6292 3.6292 4.4162 4.4162 5.2435 5.2435 5.3784 5.3784 5.7605 5.7605 5.9661 5.9661 6.1617 6.1617 6.6121 6.6121 6.9076 6.9076 6.9766 6.9766 7.1687 7.1687 7.4150 7.4150 7.4315 7.4315 7.8965 7.8965 8.0695 8.0695 9.1268 9.1268 9.1935 9.1935 9.2998 9.2998 9.5144 9.5144 9.5525 9.5525 9.6116 9.6116 k = 0.4643 0.3505-0.0000 ( 7350 PWs) bands (ev): 1.7337 1.7337 2.1063 2.1063 3.6017 3.6017 4.4478 4.4478 5.2339 5.2339 5.3631 5.3631 5.7673 5.7673 5.9739 5.9739 6.1608 6.1608 6.6256 6.6256 6.9081 6.9081 6.9752 6.9752 7.1680 7.1680 7.4066 7.4066 7.4252 7.4252 7.9030 7.9030 8.0666 8.0666 9.1310 9.1310 9.1943 9.1943 9.3054 9.3054 9.5198 9.5198 9.5483 9.5483 9.6048 9.6048 k = 0.4524 0.3712-0.0000 ( 7358 PWs) bands (ev): 1.7424 1.7424 2.1042 2.1042 3.5675 3.5675 4.4882 4.4882 5.2208 5.2208 5.3433 5.3433 5.7753 5.7753 5.9844 5.9844 6.1594 6.1594 6.6439 6.6439 6.9086 6.9086 6.9733 6.9733 7.1671 7.1671 7.3949 7.3949 7.4172 7.4172 7.9113 7.9113 8.0628 8.0628 9.1370 9.1370 9.1956 9.1956 9.3131 9.3131 9.5239 9.5239 9.5457 9.5457 9.5964 9.5964 k = 0.4405 0.3918-0.0000 ( 7354 PWs) bands (ev): 1.7536 1.7536 2.1010 2.1010 3.5293 3.5293 4.5349 4.5349 5.2048 5.2048 5.3201 5.3201 5.7838 5.7838 5.9972 5.9972 6.1577 6.1577 6.6665 6.6665 6.9093 6.9093 6.9710 6.9710 7.1661 7.1661 7.3797 7.3797 7.4079 7.4079 7.9210 7.9210 8.0584 8.0584 9.1448 9.1448 9.1974 9.1974 9.3226 9.3226 9.5209 9.5209 9.5506 9.5506 9.5871 9.5871 k = 0.4286 0.4124-0.0000 ( 7354 PWs) bands (ev): 1.7672 1.7672 2.0963 2.0963 3.4896 3.4896 4.5858 4.5858 5.1863 5.1863 5.2943 5.2943 5.7919 5.7919 6.0119 6.0119 6.1555 6.1555 6.6928 6.6928 6.9101 6.9101 6.9684 6.9684 7.1651 7.1651 7.3613 7.3613 7.3981 7.3981 7.9316 7.9316 8.0535 8.0535 9.1544 9.1544 9.2000 9.2000 9.3339 9.3339 9.5117 9.5117 9.5604 9.5604 9.5784 9.5784 k = 0.4167 0.4330-0.0000 ( 7363 PWs) bands (ev): 1.7831 1.7831 2.0898 2.0898 3.4503 3.4503 4.6394 4.6394 5.1657 5.1657 5.2668 5.2668 5.7994 5.7994 6.0276 6.0276 6.1530 6.1530 6.7222 6.7222 6.9110 6.9110 6.9655 6.9655 7.1643 7.1643 7.3398 7.3398 7.3882 7.3882 7.9426 7.9426 8.0483 8.0483 9.1658 9.1658 9.2033 9.2033 9.3465 9.3465 9.4995 9.4995 9.5608 9.5608 9.5811 9.5811 k = 0.4048 0.4536-0.0000 ( 7351 PWs) bands (ev): 1.8014 1.8014 2.0810 2.0810 3.4132 3.4132 4.6946 4.6946 5.1435 5.1435 5.2382 5.2382 5.8060 5.8060 6.0437 6.0437 6.1500 6.1500 6.7537 6.7537 6.9120 6.9120 6.9626 6.9626 7.1639 7.1639 7.3155 7.3155 7.3787 7.3787 7.9534 7.9534 8.0432 8.0432 9.1788 9.1788 9.2076 9.2076 9.3599 9.3599 9.4851 9.4851 9.5507 9.5507 9.5952 9.5952 k = 0.3929 0.4743-0.0000 ( 7345 PWs) bands (ev): 1.8220 1.8220 2.0693 2.0693 3.3796 3.3796 4.7504 4.7504 5.1202 5.1202 5.2089 5.2089 5.8116 5.8116 6.0594 6.0594 6.1467 6.1467 6.7865 6.7865 6.9130 6.9130 6.9598 6.9598 7.1639 7.1639 7.2890 7.2890 7.3701 7.3701 7.9637 7.9637 8.0382 8.0382 9.1930 9.1930 9.2130 9.2130 9.3734 9.3734 9.4693 9.4693 9.5390 9.5390 9.6104 9.6104 k = 0.3810 0.4949-0.0000 ( 7351 PWs) bands (ev): 1.8448 1.8448 2.0544 2.0544 3.3507 3.3507 4.8060 4.8060 5.0961 5.0961 5.1795 5.1795 5.8162 5.8162 6.0741 6.0741 6.1431 6.1431 6.8193 6.8193 6.9140 6.9140 6.9571 6.9571 7.1644 7.1644 7.2611 7.2611 7.3626 7.3626 7.9732 7.9732 8.0334 8.0334 9.2072 9.2072 9.2203 9.2203 9.3847 9.3847 9.4544 9.4544 9.5269 9.5269 9.6246 9.6246 k = 0.3690 0.5155-0.0000 ( 7341 PWs) bands (ev): 1.8698 1.8698 2.0358 2.0358 3.3274 3.3274 4.8608 4.8608 5.0718 5.0718 5.1505 5.1505 5.8197 5.8197 6.0871 6.0871 6.1393 6.1393 6.8504 6.8504 6.9150 6.9150 6.9548 6.9548 7.1656 7.1656 7.2334 7.2334 7.3565 7.3565 7.9815 7.9815 8.0292 8.0292 9.2190 9.2190 9.2309 9.2309 9.3885 9.3885 9.4460 9.4460 9.5146 9.5146 9.6364 9.6364 k = 0.3571 0.5361-0.0000 ( 7335 PWs) bands (ev): 1.8969 1.8969 2.0135 2.0135 3.3104 3.3104 4.9137 4.9137 5.0474 5.0474 5.1227 5.1227 5.8222 5.8222 6.0976 6.0976 6.1357 6.1357 6.8773 6.8773 6.9160 6.9160 6.9530 6.9530 7.1672 7.1672 7.2082 7.2082 7.3520 7.3520 7.9882 7.9882 8.0256 8.0256 9.2279 9.2279 9.2435 9.2435 9.3804 9.3804 9.4499 9.4499 9.5023 9.5023 9.6448 9.6448 k = 0.3452 0.5567-0.0000 ( 7331 PWs) bands (ev): 1.9260 1.9260 1.9872 1.9872 3.3001 3.3001 4.9623 4.9623 5.0237 5.0237 5.0982 5.0982 5.8237 5.8237 6.1047 6.1047 6.1329 6.1329 6.8959 6.8959 6.9173 6.9173 6.9518 6.9518 7.1682 7.1682 7.1900 7.1900 7.3492 7.3492 7.9926 7.9926 8.0232 8.0232 9.2356 9.2356 9.2526 9.2526 9.3684 9.3684 9.4610 9.4610 9.4902 9.4902 9.6493 9.6493 k = 0.3333 0.5774-0.0000 ( 7329 PWs) bands (ev): 1.9558 1.9558 1.9583 1.9583 3.2966 3.2966 4.9928 4.9928 5.0062 5.0062 5.0854 5.0854 5.8242 5.8242 6.1072 6.1072 6.1318 6.1318 6.9024 6.9024 6.9185 6.9185 6.9514 6.9514 7.1675 7.1675 7.1842 7.1842 7.3483 7.3483 7.9941 7.9941 8.0223 8.0223 9.2404 9.2404 9.2543 9.2543 9.3629 9.3629 9.4695 9.4695 9.4821 9.4821 9.6505 9.6505 k = 0.3333 0.5774-0.0000 ( 7329 PWs) bands (ev): 1.9558 1.9558 1.9583 1.9583 3.2966 3.2966 4.9928 4.9928 5.0062 5.0062 5.0854 5.0854 5.8242 5.8242 6.1072 6.1072 6.1318 6.1318 6.9024 6.9024 6.9185 6.9185 6.9514 6.9514 7.1675 7.1675 7.1842 7.1842 7.3483 7.3483 7.9941 7.9941 8.0223 8.0223 9.2404 9.2404 9.2543 9.2543 9.3629 9.3629 9.4695 9.4695 9.4821 9.4821 9.6505 9.6505 k = 0.3210 0.5560-0.0000 ( 7333 PWs) bands (ev): 1.9220 1.9220 1.9912 1.9912 3.3003 3.3003 4.9745 4.9745 5.0048 5.0048 5.1050 5.1050 5.8237 5.8237 6.1050 6.1050 6.1325 6.1325 6.8950 6.8950 6.9172 6.9172 6.9518 6.9518 7.1712 7.1712 7.1878 7.1878 7.3493 7.3493 7.9926 7.9926 8.0230 8.0230 9.2301 9.2301 9.2582 9.2582 9.3683 9.3683 9.4610 9.4610 9.4894 9.4894 9.6500 9.6500 k = 0.3086 0.5346-0.0000 ( 7323 PWs) bands (ev): 1.8836 1.8836 2.0271 2.0271 3.3111 3.3111 4.9522 4.9522 4.9851 4.9851 5.1470 5.1470 5.8223 5.8223 6.0997 6.0997 6.1330 6.1330 6.8723 6.8723 6.9160 6.9160 6.9531 6.9531 7.1804 7.1804 7.1988 7.1988 7.3521 7.3521 7.9890 7.9890 8.0243 8.0243 9.2063 9.2063 9.2664 9.2664 9.3796 9.3796 9.4499 9.4499 9.4963 9.4963 9.6508 9.6508 k = 0.2963 0.5132-0.0000 ( 7321 PWs) bands (ev): 1.8423 1.8423 2.0648 2.0648 3.3286 3.3286 4.9309 4.9309 4.9604 4.9604 5.1930 5.1930 5.8201 5.8201 6.0927 6.0927 6.1323 6.1323 6.8381 6.8381 6.9156 6.9156 6.9549 6.9549 7.1880 7.1880 7.2194 7.2194 7.3566 7.3566 7.9841 7.9841 8.0252 8.0252 9.1778 9.1778 9.2753 9.2753 9.3869 9.3869 9.4446 9.4446 9.4971 9.4971 9.6557 9.6557 k = 0.2840 0.4918-0.0000 ( 7325 PWs) bands (ev): 1.7987 1.7987 2.1040 2.1040 3.3523 3.3523 4.9108 4.9108 4.9351 4.9351 5.2387 5.2387 5.8174 5.8174 6.0845 6.0845 6.1300 6.1300 6.7970 6.7970 6.9156 6.9156 6.9572 6.9572 7.1937 7.1937 7.2453 7.2453 7.3624 7.3624 7.9787 7.9787 8.0253 8.0253 9.1482 9.1482 9.2841 9.2841 9.3815 9.3815 9.4497 9.4497 9.4926 9.4926 9.6660 9.6660 k = 0.2716 0.4704-0.0000 ( 7327 PWs) bands (ev): 1.7534 1.7534 2.1446 2.1446 3.3816 3.3816 4.8920 4.8920 4.9106 4.9106 5.2825 5.2825 5.8143 5.8143 6.0751 6.0751 6.1261 6.1261 6.7518 6.7518 6.9161 6.9161 6.9599 6.9599 7.1982 7.1982 7.2722 7.2722 7.3691 7.3691 7.9732 7.9732 8.0244 8.0244 9.1196 9.1196 9.2924 9.2924 9.3661 9.3661 9.4538 9.4538 9.4914 9.4914 9.6811 9.6811 k = 0.2593 0.4491-0.0000 ( 7331 PWs) bands (ev): 1.7071 1.7071 2.1864 2.1864 3.4160 3.4160 4.8740 4.8740 4.8878 4.8878 5.3238 5.3238 5.8111 5.8111 6.0646 6.0646 6.1207 6.1207 6.7044 6.7044 6.9171 6.9171 6.9629 6.9629 7.2017 7.2017 7.2977 7.2977 7.3760 7.3760 7.9683 7.9683 8.0223 8.0223 9.0933 9.0933 9.2997 9.2997 9.3461 9.3461 9.4427 9.4427 9.5038 9.5038 9.6991 9.6991 k = 0.2469 0.4277-0.0000 ( 7335 PWs) bands (ev): 1.6602 1.6602 2.2292 2.2292 3.4548 3.4548 4.8556 4.8556 4.8684 4.8684 5.3619 5.3619 5.8082 5.8082 6.0529 6.0529 6.1143 6.1143 6.6562 6.6562 6.9186 6.9186 6.9662 6.9662 7.2040 7.2040 7.3200 7.3200 7.3825 7.3825 7.9647 7.9647 8.0194 8.0194 9.0703 9.0703 9.3035 9.3035 9.3260 9.3260 9.4232 9.4232 9.5221 9.5221 9.7183 9.7183 k = 0.2346 0.4063-0.0000 ( 7341 PWs) bands (ev): 1.6133 1.6133 2.2728 2.2728 3.4974 3.4974 4.8362 4.8362 4.8534 4.8534 5.3965 5.3965 5.8059 5.8059 6.0397 6.0397 6.1071 6.1071 6.6080 6.6080 6.9207 6.9207 6.9697 6.9697 7.2051 7.2051 7.3378 7.3378 7.3877 7.3877 7.9631 7.9631 8.0160 8.0160 9.0514 9.0514 9.2908 9.2908 9.3196 9.3196 9.4011 9.4011 9.5409 9.5409 9.7359 9.7361 k = 0.2222 0.3849-0.0000 ( 7353 PWs) bands (ev): 1.5669 1.5669 2.3170 2.3170 3.5433 3.5433 4.8171 4.8171 4.8419 4.8419 5.4269 5.4269 5.8043 5.8043 6.0248 6.0248 6.0996 6.0996 6.5607 6.5607 6.9234 6.9234 6.9733 6.9733 7.2047 7.2047 7.3501 7.3501 7.3909 7.3909 7.9642 7.9642 8.0127 8.0127 9.0372 9.0372 9.2661 9.2661 9.3222 9.3222 9.3787 9.3787 9.5584 9.5584 9.7389 9.7390 k = 0.2099 0.3635-0.0000 ( 7355 PWs) bands (ev): 1.5213 1.5213 2.3615 2.3615 3.5918 3.5918 4.7993 4.7993 4.8330 4.8330 5.4529 5.4529 5.8037 5.8037 6.0079 6.0079 6.0922 6.0922 6.5151 6.5151 6.9266 6.9266 6.9770 6.9770 7.2027 7.2027 7.3563 7.3563 7.3910 7.3910 7.9686 7.9686 8.0103 8.0103 9.0279 9.0279 9.2391 9.2391 9.3219 9.3219 9.3596 9.3596 9.5738 9.5738 9.7295 9.7295 k = 0.1975 0.3421-0.0000 ( 7345 PWs) bands (ev): 1.4769 1.4769 2.4061 2.4061 3.6423 3.6423 4.7834 4.7834 4.8264 4.8264 5.4741 5.4741 5.8037 5.8037 5.9886 5.9886 6.0856 6.0856 6.4717 6.4717 6.9304 6.9304 6.9808 6.9808 7.1991 7.1991 7.3561 7.3561 7.3874 7.3874 7.9765 7.9765 8.0096 8.0096 9.0238 9.0238 9.2114 9.2114 9.3114 9.3114 9.3505 9.3505 9.5866 9.5866 9.7204 9.7204 k = 0.1852 0.3208-0.0000 ( 7345 PWs) bands (ev): 1.4340 1.4340 2.4504 2.4504 3.6941 3.6941 4.7699 4.7699 4.8223 4.8223 5.4905 5.4905 5.8039 5.8039 5.9667 5.9667 6.0805 6.0805 6.4313 6.4313 6.9346 6.9346 6.9847 6.9847 7.1937 7.1937 7.3498 7.3498 7.3795 7.3795 7.9878 7.9878 8.0119 8.0119 9.0247 9.0247 9.1838 9.1838 9.2919 9.2919 9.3506 9.3506 9.5966 9.5966 9.7126 9.7126 k = 0.1728 0.2994-0.0000 ( 7335 PWs) bands (ev): 1.3929 1.3929 2.4941 2.4941 3.7465 3.7465 4.7591 4.7591 4.8204 4.8204 5.5023 5.5023 5.8033 5.8033 5.9420 5.9420 6.0775 6.0775 6.3943 6.3943 6.9392 6.9392 6.9885 6.9885 7.1865 7.1865 7.3379 7.3379 7.3670 7.3670 8.0016 8.0016 8.0181 8.0181 9.0304 9.0304 9.1566 9.1566 9.2697 9.2697 9.3534 9.3534 9.6037 9.6037 9.7059 9.7059 k = 0.1605 0.2780-0.0000 ( 7343 PWs) bands (ev): 1.3538 1.3538 2.5370 2.5370 3.7988 3.7988 4.7513 4.7513 4.8208 4.8208 5.5101 5.5101 5.8006 5.8006 5.9142 5.9142 6.0775 6.0775 6.3611 6.3611 6.9441 6.9441 6.9924 6.9924 7.1777 7.1777 7.3214 7.3214 7.3501 7.3501 8.0163 8.0163 8.0298 8.0298 9.0407 9.0407 9.1302 9.1302 9.2473 9.2473 9.3566 9.3566 9.6078 9.6078 9.7000 9.7000 k = 0.1481 0.2566-0.0000 ( 7345 PWs) bands (ev): 1.3170 1.3170 2.5787 2.5787 3.8502 3.8502 4.7470 4.7470 4.8235 4.8235 5.5146 5.5146 5.7947 5.7947 5.8836 5.8836 6.0808 6.0808 6.3318 6.3318 6.9491 6.9491 6.9962 6.9962 7.1673 7.1673 7.3013 7.3013 7.3292 7.3292 8.0312 8.0312 8.0469 8.0469 9.0549 9.0549 9.1050 9.1050 9.2255 9.2255 9.3597 9.3597 9.6094 9.6094 9.6940 9.6941 k = 0.1358 0.2352-0.0000 ( 7353 PWs) bands (ev): 1.2825 1.2825 2.6189 2.6189 3.8997 3.8997 4.7467 4.7467 4.8284 4.8284 5.5164 5.5164 5.7846 5.7846 5.8505 5.8505 6.0876 6.0876 6.3065 6.3065 6.9543 6.9543 7.0000 7.0000 7.1557 7.1557 7.2786 7.2786 7.3052 7.3052 8.0477 8.0477 8.0670 8.0670 9.0710 9.0710 9.0829 9.0829 9.2045 9.2045 9.3624 9.3624 9.6085 9.6085 9.6870 9.6871 k = 0.1235 0.2138-0.0000 ( 7351 PWs) bands (ev): 1.2506 1.2506 2.6571 2.6571 3.9465 3.9465 4.7507 4.7507 4.8355 4.8355 5.5162 5.5162 5.7700 5.7700 5.8156 5.8156 6.0976 6.0976 6.2850 6.2850 6.9594 6.9594 7.0036 7.0036 7.1430 7.1430 7.2544 7.2544 7.2791 7.2791 8.0664 8.0664 8.0884 8.0884 9.0575 9.0575 9.0950 9.0950 9.1848 9.1848 9.3643 9.3643 9.6055 9.6055 9.6780 9.6781 k = 0.1111 0.1925-0.0000 ( 7353 PWs) bands (ev): 1.2213 1.2213 2.6931 2.6931 3.9897 3.9897 4.7593 4.7593 4.8445 4.8445 5.5147 5.5147 5.7507 5.7507 5.7798 5.7798 6.1099 6.1099 6.2668 6.2668 6.9643 6.9643 7.0072 7.0072 7.1297 7.1297 7.2296 7.2296 7.2521 7.2521 8.0869 8.0869 8.1099 8.1099 9.0370 9.0370 9.1182 9.1182 9.1665 9.1665 9.3655 9.3655 9.6008 9.6008 9.6672 9.6673 k = 0.0988 0.1711-0.0000 ( 7345 PWs) bands (ev): 1.1949 1.1949 2.7265 2.7265 4.0285 4.0285 4.7726 4.7726 4.8552 4.8552 5.5125 5.5125 5.7265 5.7265 5.7446 5.7446 6.1237 6.1237 6.2518 6.2518 6.9688 6.9688 7.0106 7.0106 7.1162 7.1162 7.2049 7.2049 7.2253 7.2253 8.1085 8.1085 8.1309 8.1309 9.0182 9.0182 9.1404 9.1404 9.1531 9.1531 9.3659 9.3659 9.5946 9.5946 9.6563 9.6564 k = 0.0864 0.1497-0.0000 ( 7347 PWs) bands (ev): 1.1713 1.1713 2.7569 2.7569 4.0624 4.0624 4.7902 4.7902 4.8675 4.8675 5.5098 5.5098 5.6968 5.6968 5.7124 5.7124 6.1380 6.1380 6.2394 6.2394 6.9730 6.9730 7.0137 7.0137 7.1030 7.1030 7.1810 7.1810 7.1997 7.1997 8.1305 8.1305 8.1508 8.1508 9.0014 9.0014 9.1321 9.1321 9.1736 9.1736 9.3655 9.3655 9.5870 9.5870 9.6462 9.6463 k = 0.0741 0.1283-0.0000 ( 7343 PWs) bands (ev): 1.1508 1.1508 2.7840 2.7840 4.0910 4.0910 4.8113 4.8113 4.8810 4.8810 5.5070 5.5070 5.6638 5.6638 5.6827 5.6827 6.1520 6.1520 6.2294 6.2294 6.9766 6.9766 7.0166 7.0166 7.0906 7.0906 7.1584 7.1584 7.1762 7.1762 8.1519 8.1519 8.1691 8.1691 8.9865 8.9865 9.1187 9.1187 9.2020 9.2020 9.3647 9.3647 9.5778 9.5778 9.6371 9.6372 k = 0.0617 0.1069-0.0000 ( 7339 PWs) bands (ev): 1.1333 1.1333 2.8075 2.8075 4.1143 4.1143 4.8344 4.8344 4.8953 4.8953 5.5045 5.5045 5.6311 5.6311 5.6542 5.6542 6.1648 6.1648 6.2217 6.2217 6.9796 6.9796 7.0190 7.0190 7.0797 7.0797 7.1376 7.1376 7.1557 7.1557 8.1718 8.1718 8.1854 8.1854 8.9739 8.9739 9.1068 9.1068 9.2313 9.2313 9.3638 9.3638 9.5665 9.5665 9.6288 9.6288 k = 0.0494 0.0855-0.0000 ( 7335 PWs) bands (ev): 1.1189 1.1189 2.8271 2.8271 4.1326 4.1326 4.8574 4.8574 4.9102 4.9102 5.5024 5.5024 5.6010 5.6010 5.6272 5.6272 6.1757 6.1757 6.2162 6.2162 6.9819 6.9819 7.0211 7.0211 7.0706 7.0706 7.1193 7.1193 7.1386 7.1386 8.1894 8.1894 8.1993 8.1993 8.9634 8.9634 9.0969 9.0969 9.2601 9.2601 9.3635 9.3635 9.5522 9.5522 9.6210 9.6210 k = 0.0370 0.0642-0.0000 ( 7327 PWs) bands (ev): 1.1076 1.1076 2.8426 2.8426 4.1462 4.1462 4.8777 4.8777 4.9249 4.9249 5.5011 5.5011 5.5748 5.5748 5.6034 5.6034 6.1839 6.1839 6.2130 6.2130 6.9836 6.9836 7.0227 7.0227 7.0635 7.0635 7.1041 7.1041 7.1251 7.1251 8.2040 8.2040 8.2105 8.2105 8.9552 8.9552 9.0890 9.0890 9.2865 9.2865 9.3652 9.3652 9.5342 9.5342 9.6137 9.6139 k = 0.0247 0.0428-0.0000 ( 7327 PWs) bands (ev): 1.0996 1.0996 2.8539 2.8539 4.1556 4.1556 4.8930 4.8930 4.9384 4.9384 5.5006 5.5006 5.5539 5.5539 5.5846 5.5846 6.1887 6.1887 6.2121 6.2121 6.9847 6.9847 7.0240 7.0240 7.0585 7.0585 7.0927 7.0927 7.1153 7.1153 8.2148 8.2148 8.2189 8.2189 8.9494 8.9494 9.0833 9.0833 9.3073 9.3073 9.3706 9.3706 9.5140 9.5140 9.6076 9.6076 k = 0.0123 0.0214-0.0000 ( 7323 PWs) bands (ev): 1.0947 1.0947 2.8607 2.8607 4.1610 4.1610 4.9023 4.9023 4.9481 4.9481 5.5008 5.5008 5.5398 5.5398 5.5725 5.5725 6.1907 6.1907 6.2126 6.2126 6.9853 6.9853 7.0248 7.0248 7.0555 7.0555 7.0856 7.0856 7.1093 7.1093 8.2212 8.2212 8.2242 8.2242 8.9458 8.9458 9.0798 9.0798 9.3192 9.3192 9.3796 9.3796 9.4959 9.4959 9.6037 9.6037 k = 0.0000 0.0000 0.0000 ( 7335 PWs) bands (ev): 1.0931 1.0931 2.8629 2.8629 4.1628 4.1628 4.9054 4.9054 4.9517 4.9517 5.5011 5.5011 5.5348 5.5348 5.5683 5.5683 6.1912 6.1912 6.2130 6.2130 6.9855 6.9855 7.0251 7.0251 7.0545 7.0545 7.0832 7.0832 7.1073 7.1073 8.2233 8.2233 8.2261 8.2261 8.9447 8.9447 9.0786 9.0786 9.3227 9.3227 9.3848 9.3848 9.4880 9.4880 9.6023 9.6023 k = 0.0000 0.0000 0.0000 ( 7335 PWs) bands (ev): 1.0931 1.0931 2.8629 2.8629 4.1628 4.1628 4.9054 4.9054 4.9517 4.9517 5.5011 5.5011 5.5348 5.5348 5.5683 5.5683 6.1912 6.1912 6.2130 6.2130 6.9855 6.9855 7.0251 7.0251 7.0545 7.0545 7.0832 7.0832 7.1073 7.1073 8.2233 8.2233 8.2261 8.2261 8.9447 8.9447 9.0786 9.0786 9.3227 9.3227 9.3848 9.3848 9.4880 9.4880 9.6023 9.6023 k = 0.0000 0.0000 0.0251 ( 7347 PWs) bands (ev): 1.0949 1.0949 2.8638 2.8638 4.1643 4.1643 4.9070 4.9072 4.9534 4.9534 5.5024 5.5024 5.5359 5.5372 5.5701 5.5701 6.1914 6.1921 6.2136 6.2136 6.9846 6.9846 7.0188 7.0283 7.0553 7.0553 7.0791 7.0894 7.1080 7.1080 8.2217 8.2229 8.2251 8.2251 8.9413 8.9413 9.0713 9.0713 9.3135 9.3203 9.3779 9.3779 9.4889 9.4889 9.5943 9.6074 k = 0.0000 0.0000 0.0502 ( 7329 PWs) bands (ev): 1.1002 1.1002 2.8662 2.8662 4.1688 4.1688 4.9121 4.9123 4.9585 4.9585 5.5063 5.5063 5.5407 5.5433 5.5756 5.5756 6.1929 6.1942 6.2155 6.2155 6.9819 6.9819 7.0107 7.0274 7.0578 7.0578 7.0783 7.0964 7.1099 7.1099 8.2181 8.2207 8.2220 8.2220 8.9313 8.9313 9.0500 9.0500 9.2941 9.3056 9.3582 9.3582 9.4907 9.4907 9.5860 9.6061 k = 0.0000 0.0000 0.0752 ( 7341 PWs) bands (ev): 1.1090 1.1090 2.8704 2.8704 4.1764 4.1764 4.9204 4.9208 4.9669 4.9669 5.5129 5.5129 5.5491 5.5530 5.5847 5.5847 6.1955 6.1974 6.2185 6.2185 6.9777 6.9777 7.0016 7.0224 7.0621 7.0621 7.0804 7.1033 7.1125 7.1125 8.2126 8.2165 8.2169 8.2169 8.9147 8.9147 9.0166 9.0166 9.2664 9.2793 9.3282 9.3282 9.4917 9.4917 9.5779 9.5973 k = 0.0000 0.0000 0.1003 ( 7329 PWs) bands (ev): 1.1214 1.1214 2.8761 2.8761 4.1869 4.1869 4.9321 4.9326 4.9786 4.9786 5.5220 5.5220 5.5609 5.5662 5.5973 5.5973 6.1992 6.2017 6.2227 6.2227 6.9724 6.9724 6.9923 7.0151 7.0683 7.0683 7.0842 7.1098 7.1157 7.1157 8.2053 8.2098 8.2098 8.2104 8.8917 8.8917 8.9733 8.9733 9.2319 9.2435 9.2901 9.2901 9.4898 9.4898 9.5689 9.5818 k = 0.0000 0.0000 0.1254 ( 7329 PWs) bands (ev): 1.1372 1.1372 2.8835 2.8835 4.2003 4.2003 4.9469 4.9476 4.9935 4.9935 5.5336 5.5336 5.5762 5.5827 5.6133 5.6133 6.2039 6.2071 6.2281 6.2281 6.9664 6.9664 6.9831 7.0068 7.0762 7.0762 7.0884 7.1154 7.1190 7.1190 8.1962 8.2008 8.2008 8.2025 8.8625 8.8625 8.9222 8.9222 9.1917 9.2002 9.2460 9.2460 9.4834 9.4834 9.5573 9.5616 k = 0.0000 0.0000 0.1505 ( 7353 PWs) bands (ev): 1.1566 1.1566 2.8925 2.8925 4.2167 4.2167 4.9649 4.9657 5.0115 5.0115 5.5476 5.5476 5.5947 5.6025 5.6326 5.6326 6.2097 6.2136 6.2345 6.2345 6.9601 6.9601 6.9743 6.9983 7.0856 7.0856 7.0922 7.1200 7.1222 7.1223 8.1853 8.1900 8.1900 8.1929 8.8274 8.8274 8.8649 8.8649 9.1467 9.1512 9.1971 9.1971 9.4715 9.4716 9.5378 9.5422 k = 0.0000 0.0000 0.1755 ( 7353 PWs) bands (ev): 1.1795 1.1795 2.9031 2.9031 4.2359 4.2359 4.9859 4.9868 5.0325 5.0325 5.5641 5.5641 5.6162 5.6253 5.6549 5.6549 6.2164 6.2210 6.2419 6.2419 6.9541 6.9541 6.9664 6.9903 7.0954 7.0961 7.0961 7.1235 7.1256 7.1256 8.1728 8.1775 8.1775 8.1816 8.7866 8.7866 8.8027 8.8027 9.0979 9.0980 9.1445 9.1445 9.4540 9.4540 9.5113 9.5222 k = 0.0000 0.0000 0.2006 ( 7371 PWs) bands (ev): 1.2057 1.2057 2.9153 2.9153 4.2580 4.2580 5.0096 5.0107 5.0563 5.0563 5.5828 5.5828 5.6405 5.6510 5.6800 5.6800 6.2241 6.2293 6.2503 6.2503 6.9489 6.9489 6.9596 6.9833 7.0977 7.1062 7.1062 7.1259 7.1297 7.1297 8.1588 8.1634 8.1634 8.1688 8.7367 8.7367 8.7405 8.7405 9.0416 9.0460 9.0889 9.0889 9.4310 9.4311 9.4828 9.4886 k = 0.0000 0.0000 0.2257 ( 7371 PWs) bands (ev): 1.2354 1.2354 2.9291 2.9291 4.2828 4.2828 5.0361 5.0373 5.0827 5.0827 5.6037 5.6037 5.6673 5.6791 5.7076 5.7076 6.2326 6.2384 6.2595 6.2595 6.9449 6.9449 6.9544 6.9777 7.0991 7.1137 7.1137 7.1271 7.1367 7.1367 8.1435 8.1479 8.1479 8.1547 8.6677 8.6677 8.6894 8.6894 8.9830 8.9915 9.0311 9.0311 9.4031 9.4031 9.4525 9.4554 k = 0.0000 0.0000 0.2508 ( 7365 PWs) bands (ev): 1.2685 1.2685 2.9444 2.9444 4.3103 4.3103 5.0650 5.0663 5.1115 5.1115 5.6266 5.6266 5.6963 5.7094 5.7373 5.7373 6.2420 6.2484 6.2697 6.2697 6.9425 6.9425 6.9510 6.9739 7.0995 7.1170 7.1170 7.1271 7.1478 7.1478 8.1270 8.1313 8.1313 8.1393 8.5964 8.5964 8.6338 8.6338 8.9228 8.9352 8.9717 8.9717 9.3712 9.3712 9.4204 9.4209 k = 0.0000 0.0000 0.2758 ( 7353 PWs) bands (ev): 1.3050 1.3050 2.9612 2.9612 4.3404 4.3404 5.0961 5.0976 5.1425 5.1425 5.6514 5.6514 5.7270 5.7413 5.7687 5.7687 6.2523 6.2592 6.2807 6.2807 6.9422 6.9422 6.9497 6.9723 7.0989 7.1174 7.1174 7.1260 7.1613 7.1613 8.1095 8.1136 8.1136 8.1230 8.5232 8.5232 8.5741 8.5741 8.8617 8.8775 8.9111 8.9111 9.3359 9.3359 9.3837 9.3838 k = 0.0000 0.0000 0.3009 ( 7359 PWs) bands (ev): 1.3447 1.3447 2.9794 2.9794 4.3731 4.3731 5.1291 5.1308 5.1753 5.1753 5.6779 5.6779 5.7590 5.7745 5.8014 5.8014 6.2635 6.2708 6.2926 6.2926 6.9442 6.9442 6.9509 6.9732 7.0974 7.1161 7.1161 7.1239 7.1756 7.1756 8.0912 8.0952 8.0952 8.1058 8.4488 8.4488 8.5106 8.5106 8.8000 8.8191 8.8500 8.8500 9.2979 9.2979 9.3458 9.3465 k = 0.0000 0.0000 0.3260 ( 7329 PWs) bands (ev): 1.3878 1.3878 2.9992 2.9992 4.4082 4.4082 5.1639 5.1657 5.2097 5.2097 5.7061 5.7061 5.7917 5.8083 5.8346 5.8346 6.2758 6.2834 6.3056 6.3056 6.9490 6.9490 6.9548 6.9768 7.0952 7.1139 7.1139 7.1210 7.1897 7.1897 8.0724 8.0762 8.0762 8.0881 8.3735 8.3735 8.4437 8.4437 8.7384 8.7604 8.7887 8.7887 9.2576 9.2576 9.3072 9.3072 k = 0.0000 0.0000 0.3511 ( 7340 PWs) bands (ev): 1.4340 1.4340 3.0203 3.0203 4.4456 4.4456 5.1999 5.2020 5.2453 5.2453 5.7355 5.7355 5.8245 5.8420 5.8678 5.8678 6.2894 6.2971 6.3198 6.3198 6.9567 6.9567 6.9616 6.9834 7.0923 7.1110 7.1110 7.1174 7.2030 7.2030 8.0533 8.0571 8.0571 8.0701 8.2977 8.2977 8.3740 8.3740 8.6772 8.7019 8.7277 8.7277 9.2155 9.2155 9.2682 9.2682 k = 0.0000 0.0000 0.3761 ( 7340 PWs) bands (ev): 1.4835 1.4835 3.0428 3.0428 4.4852 4.4852 5.2370 5.2392 5.2818 5.2818 5.7660 5.7660 5.8567 5.8749 5.9002 5.9002 6.3046 6.3121 6.3354 6.3354 6.9676 6.9676 6.9715 6.9932 7.0891 7.1078 7.1078 7.1132 7.2149 7.2149 8.0341 8.0379 8.0379 8.0520 8.2219 8.2219 8.3017 8.3017 8.6169 8.6440 8.6674 8.6674 9.1719 9.1719 9.2293 9.2293 k = 0.0000 0.0000 0.4012 ( 7328 PWs) bands (ev): 1.5361 1.5361 3.0666 3.0666 4.5270 4.5270 5.2747 5.2770 5.3187 5.3187 5.7974 5.7974 5.8874 5.9060 5.9310 5.9310 6.3218 6.3286 6.3527 6.3527 6.9815 6.9815 6.9844 7.0063 7.0857 7.1046 7.1046 7.1089 7.2248 7.2248 8.0152 8.0190 8.0190 8.0340 8.1464 8.1464 8.2272 8.2272 8.5580 8.5874 8.6083 8.6083 9.1274 9.1274 9.1906 9.1907 k = 0.0000 0.0000 0.4263 ( 7340 PWs) bands (ev): 1.5917 1.5917 3.0917 3.0917 4.5707 4.5707 5.3126 5.3150 5.3556 5.3556 5.8294 5.8294 5.9160 5.9347 5.9595 5.9595 6.3412 6.3471 6.3721 6.3721 6.9986 6.9986 7.0005 7.0225 7.0826 7.1018 7.1018 7.1047 7.2320 7.2320 7.9967 8.0005 8.0005 8.0164 8.0719 8.0719 8.1510 8.1510 8.5011 8.5325 8.5510 8.5510 9.0822 9.0822 9.1526 9.1526 k = 0.0000 0.0000 0.4514 ( 7340 PWs) bands (ev): 1.6504 1.6504 3.1181 3.1181 4.6161 4.6161 5.3502 5.3527 5.3920 5.3920 5.8616 5.8616 5.9418 5.9603 5.9851 5.9851 6.3630 6.3675 6.3936 6.3936 7.0182 7.0182 7.0194 7.0414 7.0803 7.1002 7.1002 7.1010 7.2360 7.2360 7.9790 7.9795 7.9795 7.9995 8.0019 8.0019 8.0734 8.0734 8.4466 8.4800 8.4959 8.4959 9.0368 9.0368 9.1151 9.1151 k = 0.0000 0.0000 0.4764 ( 7340 PWs) bands (ev): 1.7120 1.7120 3.1455 3.1455 4.6633 4.6633 5.3872 5.3898 5.4276 5.4276 5.8936 5.8936 5.9644 5.9824 6.0074 6.0074 6.3871 6.3900 6.4171 6.4171 7.0394 7.0394 7.0410 7.0610 7.0812 7.0983 7.1010 7.1010 7.2361 7.2361 7.9226 7.9226 7.9623 7.9704 7.9704 7.9832 7.9951 7.9951 8.3954 8.4305 8.4437 8.4437 8.9915 8.9915 9.0785 9.0785 k = 0.0000 0.0000 0.5015 ( 7334 PWs) bands (ev): 1.7766 1.7766 3.1741 3.1741 4.7119 4.7119 5.4232 5.4257 5.4617 5.4617 5.9252 5.9252 5.9834 6.0007 6.0262 6.0262 6.4132 6.4142 6.4422 6.4422 7.0598 7.0598 7.0645 7.0712 7.0953 7.0974 7.1067 7.1067 7.2317 7.2317 7.8537 7.8537 7.9148 7.9148 7.9465 7.9557 7.9557 7.9677 8.3483 8.3849 8.3952 8.3952 8.9466 8.9466 9.0429 9.0429 k = 0.0000 0.0000 0.5266 ( 7346 PWs) bands (ev): 1.8440 1.8440 3.2037 3.2037 4.7618 4.7618 5.4575 5.4600 5.4941 5.4941 5.9555 5.9555 5.9990 6.0155 6.0417 6.0417 6.4395 6.4405 6.4682 6.4682 7.0742 7.0752 7.0752 7.0869 7.1014 7.1205 7.1216 7.1216 7.2220 7.2220 7.7868 7.7868 7.8351 7.8351 7.9318 7.9420 7.9420 7.9528 8.3063 8.3441 8.3514 8.3514 8.9021 8.9021 9.0083 9.0083 k = 0.0000 0.0000 0.5517 ( 7346 PWs) bands (ev): 1.9142 1.9142 3.2342 3.2342 4.8128 4.8128 5.4900 5.4923 5.5242 5.5242 5.9841 5.9841 6.0113 6.0271 6.0545 6.0545 6.4652 6.4680 6.4943 6.4943 7.0781 7.0855 7.0855 7.0970 7.1213 7.1454 7.1454 7.1484 7.2069 7.2069 7.7234 7.7234 7.7553 7.7553 7.9182 7.9298 7.9298 7.9384 8.2707 8.3091 8.3132 8.3132 8.8584 8.8584 8.9748 8.9748 k = 0.0000 0.0000 0.5767 ( 7334 PWs) bands (ev): 1.9870 1.9870 3.2656 3.2656 4.8647 4.8647 5.5201 5.5222 5.5518 5.5518 6.0100 6.0100 6.0207 6.0358 6.0651 6.0651 6.4903 6.4946 6.5192 6.5192 7.0848 7.0949 7.0949 7.1043 7.1477 7.1738 7.1738 7.1771 7.1861 7.1861 7.6633 7.6633 7.6765 7.6765 7.9054 7.9188 7.9188 7.9243 8.2427 8.2813 8.2821 8.2821 8.8155 8.8155 8.9427 8.9427 k = 0.0000 0.0000 0.6018 ( 7340 PWs) bands (ev): 2.0625 2.0625 3.2977 3.2977 4.9171 4.9171 5.5477 5.5495 5.5766 5.5766 6.0276 6.0316 6.0316 6.0423 6.0746 6.0746 6.5136 6.5192 6.5420 6.5420 7.0951 7.1050 7.1050 7.1147 7.1610 7.1610 7.1743 7.2036 7.2036 7.2053 7.5944 7.5944 7.6115 7.6115 7.8934 7.9085 7.9085 7.9105 8.2234 8.2591 8.2591 8.2615 8.7736 8.7736 8.9121 8.9121 k = 0.0000 0.0000 0.6269 ( 7340 PWs) bands (ev): 2.1406 2.1406 3.3306 3.3306 4.9699 4.9699 5.5724 5.5738 5.5983 5.5983 6.0325 6.0468 6.0475 6.0475 6.0842 6.0842 6.5343 6.5408 6.5617 6.5617 7.1080 7.1080 7.1095 7.1295 7.1414 7.1414 7.1994 7.2318 7.2328 7.2328 7.5165 7.5165 7.5612 7.5612 7.8825 7.8973 7.8991 7.8991 8.2137 8.2455 8.2455 8.2508 8.7327 8.7327 8.8831 8.8831 k = 0.0000 0.0000 0.6520 ( 7322 PWs) bands (ev): 2.2211 2.2211 3.3640 3.3640 5.0228 5.0228 5.5941 5.5952 5.6171 5.6171 6.0358 6.0498 6.0570 6.0570 6.0935 6.0935 6.5515 6.5585 6.5775 6.5775 7.0827 7.0827 7.1285 7.1490 7.1505 7.1505 7.2219 7.2551 7.2600 7.2600 7.4394 7.4394 7.5160 7.5160 7.8730 7.8858 7.8908 7.8908 8.2135 8.2418 8.2418 8.2495 8.6929 8.6929 8.8559 8.8559 k = 0.0000 0.0000 0.6771 ( 7328 PWs) bands (ev): 2.3040 2.3040 3.3978 3.3978 5.0754 5.0754 5.6129 5.6135 5.6328 5.6328 6.0377 6.0515 6.0614 6.0614 6.1000 6.1000 6.5648 6.5720 6.5892 6.5892 7.0474 7.0474 7.1523 7.1717 7.1717 7.1733 7.2406 7.2739 7.2830 7.2830 7.3649 7.3649 7.4749 7.4749 7.8658 7.8772 7.8845 7.8845 8.2227 8.2478 8.2478 8.2576 8.6542 8.6542 8.8307 8.8309 k = 0.0000 0.0000 0.7021 ( 7322 PWs) bands (ev): 2.3893 2.3893 3.4319 3.4319 5.1273 5.1273 5.6287 5.6288 5.6457 5.6457 6.0385 6.0522 6.0621 6.0621 6.1010 6.1010 6.5739 6.5811 6.5966 6.5966 7.0121 7.0121 7.1804 7.1958 7.1958 7.2018 7.2551 7.2787 7.2787 7.2873 7.3169 7.3169 7.4371 7.4371 7.8619 7.8731 7.8816 7.8816 8.2403 8.2630 8.2630 8.2744 8.6166 8.6166 8.8079 8.8079 k = 0.0000 0.0000 0.7272 ( 7340 PWs) bands (ev): 2.4767 2.4767 3.4662 3.4662 5.1783 5.1783 5.6414 5.6417 5.6558 5.6558 6.0384 6.0519 6.0589 6.0589 6.0950 6.0950 6.5792 6.5861 6.6000 6.6000 6.9804 6.9804 7.1994 7.1994 7.2121 7.2321 7.2344 7.2344 7.2668 7.2950 7.3296 7.3296 7.4021 7.4021 7.8622 7.8743 7.8830 7.8830 8.2654 8.2862 8.2862 8.2992 8.5801 8.5801 8.7876 8.7876 k = 0.0000 0.0000 0.7523 ( 7352 PWs) bands (ev): 2.5662 2.5662 3.5006 3.5006 5.2280 5.2280 5.6514 5.6520 5.6636 5.6636 6.0375 6.0487 6.0487 6.0508 6.0839 6.0839 6.5809 6.5874 6.5999 6.5999 6.9552 6.9552 7.1354 7.1354 7.2448 7.2505 7.2505 7.2521 7.2869 7.2989 7.3483 7.3483 7.3695 7.3695 7.8671 7.8812 7.8897 7.8897 8.2968 8.3160 8.3160 8.3307 8.5446 8.5446 8.7692 8.7698 k = 0.0000 0.0000 0.7774 ( 7370 PWs) bands (ev): 2.6577 2.6577 3.5348 3.5348 5.2758 5.2758 5.6591 5.6601 5.6692 5.6692 6.0244 6.0244 6.0359 6.0489 6.0739 6.0739 6.5795 6.5855 6.5969 6.5969 6.9382 6.9382 7.0668 7.0668 7.2537 7.2641 7.2641 7.2671 7.3103 7.3230 7.3381 7.3381 7.3739 7.3739 7.8764 7.8934 7.9015 7.9015 8.3334 8.3507 8.3507 8.3677 8.5101 8.5101 8.7289 8.7289 k = 0.0000 0.0000 0.8024 ( 7406 PWs) bands (ev): 2.7511 2.7511 3.5687 3.5687 5.3213 5.3213 5.6647 5.6661 5.6730 5.6730 5.9841 5.9841 6.0338 6.0464 6.0671 6.0671 6.5757 6.5811 6.5915 6.5915 6.9301 6.9301 6.9997 6.9997 7.2470 7.2656 7.2675 7.2675 7.3095 7.3095 7.3429 7.3651 7.4063 7.4063 7.8897 7.9100 7.9180 7.9180 8.3738 8.3883 8.3883 8.4087 8.4767 8.4767 8.6892 8.6892 k = 0.0000 0.0000 0.8275 ( 7418 PWs) bands (ev): 2.8462 2.8462 3.6021 3.6021 5.3638 5.3638 5.6687 5.6703 5.6752 5.6752 5.9311 5.9311 6.0311 6.0434 6.0616 6.0616 6.5699 6.5748 6.5844 6.5844 6.9299 6.9299 6.9359 6.9359 7.2357 7.2534 7.2623 7.2623 7.2833 7.2833 7.3841 7.4097 7.4446 7.4446 7.9061 7.9298 7.9381 7.9381 8.4168 8.4208 8.4208 8.4504 8.4504 8.4524 8.6517 8.6517 k = 0.0000 0.0000 0.8526 ( 7418 PWs) bands (ev): 2.9429 2.9429 3.6348 3.6348 5.4025 5.4025 5.6713 5.6730 5.6760 5.6760 5.8684 5.8684 6.0281 6.0399 6.0562 6.0562 6.5627 6.5670 6.5759 6.5759 6.8726 6.8726 6.9393 6.9393 7.2214 7.2370 7.2513 7.2513 7.2601 7.2601 7.4278 7.4555 7.4861 7.4861 7.9246 7.9516 7.9606 7.9606 8.4032 8.4032 8.4610 8.4742 8.4742 8.4971 8.6166 8.6166 k = 0.0000 0.0000 0.8777 ( 7406 PWs) bands (ev): 3.0409 3.0409 3.6665 3.6665 5.4358 5.4358 5.6728 5.6746 5.6756 5.6756 5.7996 5.7996 6.0249 6.0360 6.0508 6.0508 6.5545 6.5583 6.5666 6.5666 6.8136 6.8136 6.9530 6.9530 7.2052 7.2186 7.2366 7.2366 7.2411 7.2411 7.4724 7.5017 7.5289 7.5289 7.9441 7.9740 7.9843 7.9843 8.3701 8.3701 8.5049 8.5106 8.5106 8.5411 8.5842 8.5842 k = 0.0000 0.0000 0.9027 ( 7388 PWs) bands (ev): 3.1401 3.1401 3.6971 3.6971 5.4600 5.4600 5.6727 5.6727 5.6733 5.6752 5.7312 5.7312 6.0214 6.0318 6.0454 6.0454 6.5458 6.5490 6.5569 6.5569 6.7577 6.7577 6.9698 6.9698 7.1881 7.1994 7.2220 7.2220 7.2255 7.2255 7.5168 7.5474 7.5718 7.5718 7.9637 7.9963 8.0083 8.0083 8.3352 8.3352 8.5388 8.5388 8.5468 8.5597 8.5597 8.5821 k = 0.0000 0.0000 0.9278 ( 7376 PWs) bands (ev): 3.2401 3.2401 3.7263 3.7263 5.4657 5.4657 5.6555 5.6555 5.6732 5.6751 5.6865 5.6865 6.0179 6.0275 6.0400 6.0400 6.5368 6.5395 6.5471 6.5471 6.7055 6.7055 6.9864 6.9864 7.1707 7.1803 7.2061 7.2061 7.2181 7.2181 7.5604 7.5921 7.6137 7.6137 7.9827 8.0174 8.0317 8.0317 8.2990 8.2990 8.5222 8.5222 8.5781 8.5781 8.5851 8.6177 k = 0.0000 0.0000 0.9529 ( 7388 PWs) bands (ev): 3.3407 3.3407 3.7539 3.7539 5.4354 5.4354 5.6294 5.6294 5.6726 5.6744 5.6788 5.6788 6.0144 6.0232 6.0348 6.0348 6.5278 6.5302 6.5374 6.5374 6.6570 6.6570 6.9993 6.9993 7.1538 7.1617 7.1896 7.1896 7.2215 7.2215 7.6026 7.6351 7.6537 7.6537 8.0006 8.0368 8.0540 8.0540 8.2615 8.2615 8.4975 8.4975 8.6023 8.6023 8.6185 8.6463 k = 0.0000 0.0000 0.9780 ( 7364 PWs) bands (ev): 3.4413 3.4413 3.7794 3.7794 5.3691 5.3691 5.6275 5.6275 5.6717 5.6734 5.6768 5.6768 6.0110 6.0190 6.0298 6.0298 6.5192 6.5212 6.5281 6.5281 6.6127 6.6127 7.0062 7.0062 7.1376 7.1441 7.1737 7.1737 7.2367 7.2367 7.6427 7.6755 7.6910 7.6910 8.0170 8.0541 8.0748 8.0748 8.2226 8.2226 8.4747 8.4747 8.6234 8.6234 8.6463 8.6683 k = 0.0000 0.0000 1.0030 ( 7364 PWs) bands (ev): 3.5413 3.5413 3.8029 3.8029 5.2851 5.2851 5.6367 5.6367 5.6706 5.6721 5.6765 5.6765 6.0079 6.0149 6.0251 6.0251 6.5112 6.5128 6.5195 6.5195 6.5728 6.5728 7.0070 7.0070 7.1227 7.1280 7.1589 7.1589 7.2626 7.2626 7.6802 7.7127 7.7248 7.7248 8.0319 8.0689 8.0938 8.0938 8.1826 8.1826 8.4544 8.4544 8.6418 8.6418 8.6690 8.6853 k = 0.0000 0.0000 1.0281 ( 7364 PWs) bands (ev): 3.6398 3.6398 3.8238 3.8238 5.1949 5.1949 5.6468 5.6468 5.6694 5.6708 5.6785 5.6785 6.0051 6.0111 6.0208 6.0208 6.5038 6.5051 6.5116 6.5116 6.5375 6.5375 7.0036 7.0036 7.1093 7.1135 7.1456 7.1456 7.2964 7.2964 7.7146 7.7459 7.7547 7.7547 8.0453 8.0811 8.1102 8.1102 8.1427 8.1427 8.4367 8.4367 8.6582 8.6582 8.6875 8.6991 k = 0.0000 0.0000 1.0532 ( 7376 PWs) bands (ev): 3.7354 3.7354 3.8421 3.8421 5.1038 5.1038 5.6533 5.6533 5.6683 5.6695 5.6836 5.6836 6.0026 6.0077 6.0171 6.0171 6.4974 6.4984 6.5046 6.5046 6.5072 6.5072 6.9982 6.9982 7.0976 7.1010 7.1339 7.1339 7.3347 7.3347 7.7454 7.7745 7.7799 7.7799 8.0573 8.0905 8.0982 8.0982 8.1295 8.1295 8.4217 8.4217 8.6728 8.6728 8.7027 8.7107 k = 0.0000 0.0000 1.0783 ( 7364 PWs) bands (ev): 3.8258 3.8258 3.8576 3.8576 5.0157 5.0157 5.6560 5.6560 5.6673 5.6683 5.6910 5.6910 6.0006 6.0047 6.0139 6.0139 6.4819 6.4819 6.4919 6.4927 6.4990 6.4990 6.9923 6.9923 7.0879 7.0905 7.1241 7.1241 7.3743 7.3743 7.7722 7.7977 7.8001 7.8001 8.0600 8.0600 8.0682 8.0973 8.1419 8.1419 8.4094 8.4094 8.6853 8.6853 8.7150 8.7204 k = 0.0000 0.0000 1.1033 ( 7364 PWs) bands (ev): 3.8691 3.8691 3.9086 3.9086 4.9348 4.9348 5.6568 5.6568 5.6665 5.6673 5.6982 5.6982 5.9991 6.0022 6.0114 6.0114 6.4621 6.4621 6.4876 6.4881 6.4944 6.4944 6.9870 6.9870 7.0803 7.0821 7.1164 7.1164 7.4119 7.4119 7.7944 7.8150 7.8150 7.8151 8.0246 8.0246 8.0778 8.1015 8.1529 8.1529 8.3997 8.3997 8.6956 8.6956 8.7247 8.7282 k = 0.0000 0.0000 1.1284 ( 7364 PWs) bands (ev): 3.8781 3.8781 3.9769 3.9769 4.8670 4.8670 5.6569 5.6569 5.6660 5.6665 5.7039 5.7039 5.9982 6.0002 6.0095 6.0095 6.4478 6.4478 6.4845 6.4848 6.4910 6.4910 6.9828 6.9828 7.0748 7.0760 7.1108 7.1108 7.4436 7.4436 7.8118 7.8246 7.8246 7.8264 7.9957 7.9957 8.0863 8.1030 8.1612 8.1612 8.3929 8.3929 8.7032 8.7032 8.7318 8.7339 k = 0.0000 0.0000 1.1535 ( 7358 PWs) bands (ev): 3.8834 3.8834 4.0238 4.0238 4.8204 4.8204 5.6568 5.6568 5.6657 5.6659 5.7075 5.7075 5.9978 5.9988 6.0084 6.0084 6.4391 6.4391 6.4826 6.4828 6.4890 6.4890 6.9801 6.9801 7.0716 7.0722 7.1074 7.1074 7.4654 7.4654 7.8240 7.8294 7.8294 7.8316 7.9766 7.9766 8.0933 8.1020 8.1664 8.1664 8.3887 8.3887 8.7079 8.7079 8.7363 8.7373 k = 0.0000 0.0000 1.1786 ( 7346 PWs) bands (ev): 3.8852 3.8852 4.0408 4.0408 4.8036 4.8036 5.6567 5.6567 5.6657 5.6657 5.7087 5.7087 5.9980 5.9980 6.0081 6.0081 6.4362 6.4362 6.4820 6.4820 6.4883 6.4883 6.9792 6.9792 7.0708 7.0708 7.1063 7.1063 7.4732 7.4732 7.8307 7.8307 7.8308 7.8308 7.9700 7.9700 8.0987 8.0987 8.1682 8.1682 8.3874 8.3874 8.7095 8.7095 8.7381 8.7381 k = 0.0000 0.0000 1.1786 ( 7346 PWs) bands (ev): 3.8852 3.8852 4.0408 4.0408 4.8036 4.8036 5.6567 5.6567 5.6657 5.6657 5.7087 5.7087 5.9980 5.9980 6.0081 6.0081 6.4362 6.4362 6.4820 6.4820 6.4883 6.4883 6.9792 6.9792 7.0708 7.0708 7.1063 7.1063 7.4732 7.4732 7.8307 7.8307 7.8308 7.8308 7.9700 7.9700 8.0987 8.0987 8.1682 8.1682 8.3874 8.3874 8.7095 8.7095 8.7381 8.7381 k = 0.0217 0.0126 1.1786 ( 7346 PWs) bands (ev): 3.8847 3.8848 4.0407 4.0407 4.8037 4.8037 5.6569 5.6570 5.6666 5.6667 5.7060 5.7060 5.9966 5.9970 6.0092 6.0096 6.4391 6.4391 6.4812 6.4816 6.4880 6.4884 6.9805 6.9805 7.0724 7.0725 7.1079 7.1080 7.4736 7.4736 7.8280 7.8292 7.8308 7.8320 7.9653 7.9653 8.0951 8.0952 8.1640 8.1642 8.3981 8.3982 8.7063 8.7063 8.7346 8.7346 k = 0.0435 0.0251 1.1786 ( 7358 PWs) bands (ev): 3.8834 3.8834 4.0406 4.0407 4.8043 4.8043 5.6557 5.6561 5.6707 5.6709 5.6986 5.6989 5.9860 5.9870 6.0195 6.0205 6.4473 6.4474 6.4770 6.4785 6.4890 6.4905 6.9841 6.9841 7.0772 7.0776 7.1128 7.1132 7.4746 7.4747 7.8211 7.8234 7.8322 7.8347 7.9523 7.9526 8.0778 8.0785 8.1617 8.1627 8.4252 8.4258 8.6970 8.6971 8.7240 8.7243 k = 0.0652 0.0377 1.1786 ( 7352 PWs) bands (ev): 3.8811 3.8812 4.0405 4.0405 4.8053 4.8053 5.6519 5.6523 5.6744 5.6753 5.6920 5.6936 5.9672 5.9687 6.0381 6.0397 6.4597 6.4602 6.4694 6.4718 6.4929 6.4953 6.9895 6.9897 7.0847 7.0861 7.1208 7.1222 7.4761 7.4762 7.8103 7.8137 7.8349 7.8390 7.9341 7.9348 8.0442 8.0452 8.1699 8.1717 8.4598 8.4615 8.6817 8.6821 8.7071 8.7079 k = 0.0870 0.0502 1.1786 ( 7352 PWs) bands (ev): 3.8781 3.8782 4.0402 4.0403 4.8067 4.8067 5.6450 5.6451 5.6659 5.6677 5.7007 5.7031 5.9425 5.9443 6.0625 6.0646 6.4582 6.4609 6.4768 6.4775 6.4993 6.5024 6.9963 6.9966 7.0945 7.0976 7.1319 7.1350 7.4775 7.4777 7.7958 7.8002 7.8387 7.8448 7.9133 7.9147 8.0018 8.0025 8.1846 8.1870 8.4958 8.4992 8.6612 8.6618 8.6847 8.6865 k = 0.1087 0.0628 1.1786 ( 7348 PWs) bands (ev): 3.8745 3.8746 4.0397 4.0399 4.8087 4.8087 5.6329 5.6335 5.6540 5.6565 5.7186 5.7212 5.9133 5.9153 6.0915 6.0942 6.4459 6.4493 6.4947 6.4966 6.5082 6.5117 7.0036 7.0041 7.1062 7.1119 7.1460 7.1516 7.4784 7.4788 7.7781 7.7834 7.8414 7.8497 7.8941 7.8962 7.9557 7.9559 8.2019 8.2047 8.5292 8.5350 8.6360 8.6367 8.6580 8.6609 k = 0.1304 0.0753 1.1786 ( 7344 PWs) bands (ev): 3.8703 3.8705 4.0391 4.0394 4.8113 4.8114 5.6158 5.6169 5.6439 5.6469 5.7411 5.7439 5.8808 5.8829 6.1241 6.1274 6.4323 6.4361 6.5127 6.5173 6.5210 6.5234 7.0109 7.0116 7.1195 7.1284 7.1632 7.1719 7.4786 7.4791 7.7575 7.7638 7.8358 7.8437 7.8868 7.8875 7.9085 7.9088 8.2198 8.2230 8.5570 8.5661 8.6072 8.6075 8.6283 8.6320 k = 0.1522 0.0879 1.1786 ( 7332 PWs) bands (ev): 3.8657 3.8660 4.0382 4.0386 4.8147 4.8148 5.5960 5.5976 5.6348 5.6381 5.7674 5.7700 5.8462 5.8480 6.1595 6.1636 6.4178 6.4220 6.5282 6.5356 6.5396 6.5409 7.0174 7.0184 7.1341 7.1464 7.1835 7.1955 7.4779 7.4784 7.7345 7.7418 7.8171 7.8233 7.8575 7.8620 7.8936 7.9006 8.2374 8.2410 8.5677 8.5731 8.5858 8.5878 8.6004 8.6008 k = 0.1739 0.1004 1.1786 ( 7336 PWs) bands (ev): 3.8608 3.8613 4.0372 4.0377 4.8189 4.8190 5.5750 5.5770 5.6257 5.6291 5.7939 5.7969 5.8114 5.8152 6.1973 6.2023 6.4030 6.4075 6.5439 6.5517 6.5608 6.5636 7.0226 7.0239 7.1495 7.1652 7.2067 7.2220 7.4763 7.4768 7.7097 7.7178 7.7903 7.7977 7.8107 7.8185 7.9078 7.9183 8.2538 8.2578 8.5372 8.5380 8.5612 8.5669 8.5956 8.6107 k = 0.1957 0.1130 1.1786 ( 7336 PWs) bands (ev): 3.8559 3.8565 4.0359 4.0366 4.8240 4.8242 5.5535 5.5560 5.6163 5.6199 5.7682 5.7737 5.8294 5.8357 6.2369 6.2430 6.3882 6.3928 6.5614 6.5698 6.5827 6.5870 7.0261 7.0277 7.1655 7.1844 7.2328 7.2509 7.4742 7.4745 7.6833 7.6924 7.7559 7.7608 7.7750 7.7823 7.9254 7.9398 8.2686 8.2729 8.4994 8.5036 8.5270 8.5323 8.6010 8.6204 k = 0.2174 0.1255 1.1786 ( 7352 PWs) bands (ev): 3.8509 3.8517 4.0344 4.0352 4.8301 4.8304 5.5319 5.5349 5.6067 5.6104 5.7307 5.7357 5.8643 5.8700 6.2777 6.2852 6.3738 6.3784 6.5810 6.5901 6.6049 6.6108 7.0276 7.0293 7.1815 7.2032 7.2613 7.2818 7.4719 7.4720 7.6559 7.6661 7.7160 7.7160 7.7489 7.7533 7.9439 7.9624 8.2809 8.2858 8.4620 8.4698 8.4919 8.4966 8.6000 8.6232 k = 0.2391 0.1381 1.1786 ( 7352 PWs) bands (ev): 3.8461 3.8469 4.0326 4.0336 4.8373 4.8376 5.5102 5.5139 5.5971 5.6007 5.6927 5.6980 5.9011 5.9068 6.3190 6.3283 6.3603 6.3647 6.6027 6.6125 6.6270 6.6346 7.0267 7.0286 7.1969 7.2212 7.2917 7.3141 7.4695 7.4698 7.6280 7.6394 7.6728 7.6760 7.7247 7.7277 7.9608 7.9839 8.2899 8.2956 8.4272 8.4387 8.4565 8.4606 8.5932 8.6190 k = 0.2609 0.1506 1.1786 ( 7360 PWs) bands (ev): 3.8415 3.8424 4.0307 4.0318 4.8456 4.8460 5.4886 5.4930 5.5875 5.5911 5.6555 5.6612 5.9394 5.9451 6.3422 6.3489 6.3661 6.3749 6.6264 6.6369 6.6490 6.6584 7.0235 7.0255 7.2109 7.2373 7.3235 7.3470 7.4672 7.4681 7.5999 7.6129 7.6323 7.6382 7.7024 7.7046 7.9733 8.0012 8.2944 8.3018 8.3983 8.4124 8.4213 8.4248 8.5797 8.5918 k = 0.2826 0.1632 1.1786 ( 7384 PWs) bands (ev): 3.8372 3.8382 4.0287 4.0299 4.8550 4.8555 5.4670 5.4721 5.5782 5.5817 5.6199 5.6259 5.9786 5.9841 6.3312 6.3368 6.4070 6.4190 6.6516 6.6633 6.6709 6.6819 7.0180 7.0201 7.2226 7.2508 7.3560 7.3795 7.4649 7.4663 7.5724 7.5877 7.5958 7.6040 7.6830 7.6842 7.9788 8.0109 8.2936 8.3040 8.3779 8.3876 8.3877 8.3951 8.5453 8.5520 k = 0.3043 0.1757 1.1786 ( 7376 PWs) bands (ev): 3.8332 3.8343 4.0266 4.0278 4.8655 4.8660 5.4452 5.4509 5.5692 5.5726 5.5866 5.5930 6.0180 6.0233 6.3192 6.3247 6.4494 6.4638 6.6774 6.6912 6.6931 6.7051 7.0105 7.0125 7.2311 7.2603 7.3878 7.4096 7.4619 7.4635 7.5458 7.5650 7.5654 7.5752 7.6672 7.6674 7.9754 8.0099 8.2885 8.3013 8.3522 8.3545 8.3714 8.3837 8.4979 8.5110 k = 0.3261 0.1883 1.1786 ( 7370 PWs) bands (ev): 3.8297 3.8308 4.0244 4.0257 4.8768 4.8774 5.4231 5.4293 5.5548 5.5606 5.5626 5.5665 6.0570 6.0619 6.3079 6.3135 6.4913 6.5082 6.7016 6.7173 6.7200 6.7276 7.0012 7.0031 7.2356 7.2651 7.4158 7.4327 7.4570 7.4582 7.5221 7.5445 7.5467 7.5557 7.6550 7.6560 7.9629 7.9973 8.2803 8.2921 8.3221 8.3232 8.3705 8.3816 8.4517 8.4674 k = 0.3478 0.2008 1.1786 ( 7366 PWs) bands (ev): 3.8266 3.8276 4.0223 4.0235 4.8890 4.8896 5.4007 5.4070 5.5290 5.5355 5.5544 5.5573 6.0948 6.0990 6.2977 6.3034 6.5321 6.5518 6.7219 6.7447 6.7463 6.7519 6.9907 6.9924 7.2359 7.2645 7.4288 7.4390 7.4504 7.4514 7.5085 7.5346 7.5356 7.5527 7.6477 7.6499 7.9432 7.9750 8.2667 8.2745 8.2961 8.2966 8.3742 8.3848 8.4106 8.4276 k = 0.3696 0.2134 1.1786 ( 7378 PWs) bands (ev): 3.8239 3.8249 4.0203 4.0215 4.9016 4.9023 5.3782 5.3843 5.5068 5.5129 5.5477 5.5503 6.1305 6.1337 6.2886 6.2946 6.5713 6.5939 6.7385 6.7658 6.7736 6.7810 6.9795 6.9811 7.2324 7.2590 7.4185 7.4274 7.4402 7.4407 7.5124 7.5292 7.5415 7.5678 7.6456 7.6488 7.9191 7.9471 8.2460 8.2506 8.2717 8.2759 8.3574 8.3727 8.3993 8.4121 k = 0.3913 0.2259 1.1786 ( 7374 PWs) bands (ev): 3.8217 3.8226 4.0185 4.0195 4.9142 4.9149 5.3562 5.3617 5.4889 5.4942 5.5420 5.5443 6.1631 6.1650 6.2809 6.2873 6.6084 6.6340 6.7517 6.7816 6.8024 6.8097 6.9685 6.9700 7.2265 7.2499 7.4003 7.4094 7.4232 7.4249 7.5197 7.5287 7.5632 7.5920 7.6481 7.6518 7.8937 7.9171 8.2227 8.2259 8.2459 8.2542 8.3257 8.3423 8.4126 8.4227 k = 0.4130 0.2385 1.1786 ( 7378 PWs) bands (ev): 3.8200 3.8207 4.0170 4.0178 4.9264 4.9271 5.3357 5.3403 5.4750 5.4794 5.5374 5.5392 6.1915 6.1916 6.2751 6.2819 6.6429 6.6714 6.7608 6.7934 6.8292 6.8360 6.9586 6.9599 7.2195 7.2391 7.3814 7.3898 7.4050 7.4082 7.5254 7.5308 7.5917 7.6177 7.6540 7.6574 7.8696 7.8883 8.2004 8.2027 8.2188 8.2289 8.3002 8.3149 8.4287 8.4368 k = 0.4348 0.2510 1.1786 ( 7378 PWs) bands (ev): 3.8186 3.8192 4.0157 4.0164 4.9374 4.9380 5.3178 5.3213 5.4648 5.4681 5.5338 5.5352 6.2124 6.2140 6.2716 6.2788 6.6743 6.7056 6.7652 6.7999 6.8523 6.8582 6.9508 6.9520 7.2133 7.2284 7.3642 7.3713 7.3890 7.3927 7.5305 7.5338 7.6199 7.6403 7.6621 7.6642 7.8491 7.8630 8.1797 8.1802 8.1954 8.2036 8.2822 8.2934 8.4437 8.4498 k = 0.4565 0.2636 1.1786 ( 7376 PWs) bands (ev): 3.8177 3.8182 4.0148 4.0153 4.9463 4.9467 5.3039 5.3063 5.4579 5.4601 5.5313 5.5323 6.2264 6.2290 6.2714 6.2778 6.7020 6.7356 6.7642 6.8003 6.8696 6.8740 6.9462 6.9471 7.2089 7.2193 7.3506 7.3557 7.3768 7.3799 7.5347 7.5366 7.6440 7.6564 7.6706 7.6714 7.8338 7.8431 8.1590 8.1606 8.1798 8.1843 8.2703 8.2776 8.4557 8.4598 k = 0.4783 0.2761 1.1786 ( 7372 PWs) bands (ev): 3.8173 3.8175 4.0143 4.0145 4.9522 4.9524 5.2952 5.2964 5.4540 5.4551 5.5299 5.5304 6.2341 6.2359 6.2741 6.2779 6.7254 6.7555 6.7625 6.7940 6.8801 6.8825 6.9448 6.9452 7.2073 7.2125 7.3421 7.3448 7.3694 7.3712 7.5376 7.5385 7.6604 7.6646 7.6763 7.6790 7.8251 7.8297 8.1442 8.1457 8.1712 8.1730 8.2638 8.2674 8.4637 8.4658 k = 0.5000 0.2887 1.1786 ( 7388 PWs) bands (ev): 3.8172 3.8172 4.0142 4.0142 4.9543 4.9543 5.2926 5.2926 5.4531 5.4531 5.5296 5.5296 6.2371 6.2371 6.2769 6.2769 6.7437 6.7437 6.7809 6.7809 6.8842 6.8842 6.9448 6.9448 7.2084 7.2084 7.3401 7.3401 7.3675 7.3675 7.5388 7.5388 7.6664 7.6664 7.6804 7.6804 7.8236 7.8236 8.1394 8.1394 8.1689 8.1689 8.2628 8.2628 8.4671 8.4671 k = 0.5000 0.2887 1.1786 ( 7388 PWs) bands (ev): 3.8172 3.8172 4.0142 4.0142 4.9543 4.9543 5.2926 5.2926 5.4531 5.4531 5.5296 5.5296 6.2371 6.2371 6.2769 6.2769 6.7437 6.7437 6.7809 6.7809 6.8842 6.8842 6.9448 6.9448 7.2084 7.2084 7.3401 7.3401 7.3675 7.3675 7.5388 7.5388 7.6664 7.6664 7.6804 7.6804 7.8236 7.8236 8.1394 8.1394 8.1689 8.1689 8.2628 8.2628 8.4671 8.4671 k = 0.4881 0.3093 1.1786 ( 7374 PWs) bands (ev): 3.8177 3.8177 4.0134 4.0134 4.9552 4.9552 5.2921 5.2921 5.4516 5.4516 5.5293 5.5293 6.2389 6.2389 6.2779 6.2779 6.7447 6.7447 6.7817 6.7817 6.8839 6.8839 6.9452 6.9452 7.2086 7.2086 7.3358 7.3358 7.3683 7.3683 7.5380 7.5380 7.6659 7.6659 7.6798 7.6798 7.8267 7.8267 8.1402 8.1402 8.1673 8.1673 8.2621 8.2621 8.4690 8.4690 k = 0.4762 0.3299 1.1786 ( 7378 PWs) bands (ev): 3.8192 3.8192 4.0109 4.0109 4.9579 4.9579 5.2907 5.2907 5.4469 5.4469 5.5284 5.5284 6.2442 6.2442 6.2811 6.2811 6.7475 6.7475 6.7840 6.7840 6.8828 6.8828 6.9463 6.9463 7.2091 7.2091 7.3233 7.3233 7.3710 7.3710 7.5357 7.5357 7.6642 7.6642 7.6780 7.6780 7.8354 7.8354 8.1415 8.1415 8.1634 8.1634 8.2597 8.2597 8.4744 8.4744 k = 0.4643 0.3505 1.1786 ( 7390 PWs) bands (ev): 3.8218 3.8218 4.0069 4.0069 4.9624 4.9624 5.2881 5.2881 5.4395 5.4395 5.5270 5.5270 6.2528 6.2528 6.2862 6.2862 6.7519 6.7519 6.7878 6.7878 6.8813 6.8813 6.9480 6.9480 7.2097 7.2097 7.3033 7.3033 7.3756 7.3756 7.5331 7.5331 7.6614 7.6614 7.6753 7.6753 7.8479 7.8479 8.1397 8.1397 8.1610 8.1610 8.2560 8.2560 8.4834 8.4834 k = 0.4524 0.3712 1.1786 ( 7376 PWs) bands (ev): 3.8253 3.8253 4.0015 4.0015 4.9687 4.9687 5.2844 5.2844 5.4298 5.4298 5.5251 5.5251 6.2645 6.2645 6.2931 6.2931 6.7576 6.7576 6.7931 6.7931 6.8794 6.8794 6.9502 6.9502 7.2104 7.2104 7.2771 7.2771 7.3823 7.3823 7.5307 7.5307 7.6576 7.6576 7.6719 7.6719 7.8624 7.8624 8.1303 8.1303 8.1646 8.1646 8.2509 8.2509 8.4955 8.4955 k = 0.4405 0.3918 1.1786 ( 7376 PWs) bands (ev): 3.8299 3.8299 3.9947 3.9947 4.9768 4.9768 5.2792 5.2792 5.4184 5.4184 5.5229 5.5229 6.2787 6.2787 6.3016 6.3016 6.7641 6.7641 6.7998 6.7998 6.8775 6.8775 6.9527 6.9527 7.2106 7.2106 7.2468 7.2468 7.3908 7.3908 7.5291 7.5291 7.6525 7.6525 7.6682 7.6682 7.8772 7.8772 8.1154 8.1154 8.1720 8.1720 8.2448 8.2448 8.5097 8.5097 k = 0.4286 0.4124 1.1786 ( 7388 PWs) bands (ev): 3.8353 3.8353 3.9868 3.9868 4.9867 4.9867 5.2720 5.2720 5.4061 5.4061 5.5204 5.5204 6.2948 6.2948 6.3115 6.3115 6.7711 6.7711 6.8076 6.8076 6.8761 6.8761 6.9552 6.9552 7.2051 7.2051 7.2189 7.2189 7.4013 7.4013 7.5283 7.5283 7.6466 7.6466 7.6644 7.6644 7.8911 7.8911 8.0973 8.0973 8.1809 8.1809 8.2379 8.2379 8.5173 8.5173 k = 0.4167 0.4330 1.1786 ( 7380 PWs) bands (ev): 3.8416 3.8416 3.9778 3.9778 4.9984 4.9984 5.2626 5.2626 5.3938 5.3938 5.5178 5.5178 6.3119 6.3119 6.3226 6.3226 6.7784 6.7784 6.8162 6.8162 6.8754 6.8754 6.9576 6.9576 7.1748 7.1748 7.2140 7.2140 7.4133 7.4133 7.5282 7.5282 7.6399 7.6399 7.6608 7.6608 7.9034 7.9034 8.0772 8.0772 8.1903 8.1903 8.2307 8.2307 8.5044 8.5044 k = 0.4048 0.4536 1.1786 ( 7384 PWs) bands (ev): 3.8487 3.8487 3.9681 3.9681 5.0118 5.0118 5.2505 5.2505 5.3825 5.3825 5.5152 5.5152 6.3286 6.3286 6.3351 6.3351 6.7859 6.7859 6.8249 6.8249 6.8762 6.8762 6.9595 6.9595 7.1397 7.1397 7.2131 7.2131 7.4265 7.4265 7.5286 7.5286 7.6331 7.6331 7.6573 7.6573 7.9140 7.9140 8.0560 8.0560 8.1987 8.1987 8.2240 8.2240 8.4881 8.4881 k = 0.3929 0.4743 1.1786 ( 7386 PWs) bands (ev): 3.8565 3.8565 3.9577 3.9577 5.0270 5.0270 5.2355 5.2355 5.3727 5.3727 5.5127 5.5127 6.3425 6.3425 6.3497 6.3497 6.7934 6.7934 6.8333 6.8333 6.8791 6.8791 6.9608 6.9608 7.1051 7.1051 7.2120 7.2120 7.4403 7.4403 7.5293 7.5293 7.6266 7.6266 7.6539 7.6539 7.9228 7.9228 8.0347 8.0347 8.2044 8.2044 8.2193 8.2193 8.4718 8.4718 k = 0.3810 0.4949 1.1786 ( 7406 PWs) bands (ev): 3.8650 3.8650 3.9470 3.9470 5.0438 5.0438 5.2177 5.2177 5.3649 5.3649 5.5104 5.5104 6.3543 6.3543 6.3644 6.3644 6.8006 6.8006 6.8408 6.8408 6.8847 6.8847 6.9612 6.9612 7.0721 7.0721 7.2104 7.2104 7.4538 7.4538 7.5302 7.5302 7.6215 7.6215 7.6505 7.6505 7.9303 7.9303 8.0141 8.0141 8.2046 8.2046 8.2189 8.2189 8.4569 8.4569 k = 0.3690 0.5155 1.1786 ( 7412 PWs) bands (ev): 3.8740 3.8740 3.9360 3.9360 5.0624 5.0624 5.1975 5.1975 5.3592 5.3592 5.5085 5.5085 6.3647 6.3647 6.3767 6.3767 6.8073 6.8073 6.8471 6.8471 6.8934 6.8934 6.9606 6.9606 7.0417 7.0417 7.2085 7.2085 7.4658 7.4658 7.5310 7.5310 7.6186 7.6186 7.6468 7.6468 7.9366 7.9366 7.9952 7.9952 8.2020 8.2020 8.2200 8.2200 8.4446 8.4446 k = 0.3571 0.5361 1.1786 ( 7408 PWs) bands (ev): 3.8836 3.8836 3.9250 3.9250 5.0826 5.0826 5.1754 5.1754 5.3553 5.3553 5.5071 5.5071 6.3737 6.3737 6.3852 6.3852 6.8130 6.8130 6.8519 6.8519 6.9052 6.9052 6.9593 6.9593 7.0147 7.0147 7.2066 7.2066 7.4749 7.4749 7.5317 7.5317 7.6189 7.6189 7.6425 7.6425 7.9423 7.9423 7.9788 7.9788 8.2004 8.2004 8.2191 8.2191 8.4357 8.4357 k = 0.3452 0.5567 1.1786 ( 7404 PWs) bands (ev): 3.8935 3.8935 3.9142 3.9142 5.1045 5.1045 5.1521 5.1521 5.3531 5.3531 5.5061 5.5061 6.3806 6.3806 6.3892 6.3892 6.8170 6.8170 6.8548 6.8548 6.9176 6.9176 6.9595 6.9595 6.9920 6.9920 7.2050 7.2050 7.4803 7.4803 7.5322 7.5322 7.6225 7.6225 7.6373 7.6373 7.9476 7.9476 7.9663 7.9663 8.2007 8.2007 8.2160 8.2160 8.4307 8.4307 k = 0.3333 0.5774 1.1786 ( 7410 PWs) bands (ev): 3.9035 3.9035 3.9038 3.9038 5.1270 5.1270 5.1291 5.1291 5.3524 5.3524 5.5058 5.5058 6.3841 6.3841 6.3895 6.3895 6.8185 6.8185 6.8558 6.8558 6.9234 6.9234 6.9638 6.9638 6.9785 6.9785 7.2044 7.2044 7.4819 7.4819 7.5324 7.5324 7.6270 7.6270 7.6326 7.6326 7.9506 7.9506 7.9607 7.9607 8.2019 8.2019 8.2134 8.2134 8.4291 8.4291 k = 0.3333 0.5774 1.1786 ( 7410 PWs) bands (ev): 3.9035 3.9035 3.9038 3.9038 5.1270 5.1270 5.1291 5.1291 5.3524 5.3524 5.5058 5.5058 6.3841 6.3841 6.3895 6.3895 6.8185 6.8185 6.8558 6.8558 6.9234 6.9234 6.9638 6.9638 6.9785 6.9785 7.2044 7.2044 7.4819 7.4819 7.5324 7.5324 7.6270 7.6270 7.6326 7.6326 7.9506 7.9506 7.9607 7.9607 8.2019 8.2019 8.2134 8.2134 8.4291 8.4291 k = 0.3210 0.5560 1.1786 ( 7410 PWs) bands (ev): 3.8933 3.8933 3.9144 3.9144 5.1027 5.1027 5.1541 5.1541 5.3531 5.3531 5.5062 5.5062 6.3790 6.3790 6.3905 6.3905 6.8165 6.8165 6.8548 6.8548 6.9183 6.9183 6.9549 6.9549 6.9960 6.9960 7.2053 7.2053 7.4807 7.4807 7.5321 7.5321 7.6204 7.6204 7.6386 7.6386 7.9491 7.9491 7.9653 7.9653 8.1995 8.1995 8.2181 8.2181 8.4305 8.4305 k = 0.3086 0.5346 1.1786 ( 7402 PWs) bands (ev): 3.8835 3.8835 3.9253 3.9253 5.0776 5.0776 5.1817 5.1817 5.3552 5.3552 5.5073 5.5073 6.3669 6.3669 6.3908 6.3908 6.8099 6.8099 6.8518 6.8518 6.9066 6.9066 6.9455 6.9455 7.0271 7.0271 7.2084 7.2084 7.4780 7.4780 7.5308 7.5308 7.6098 7.6098 7.6460 7.6460 7.9505 7.9505 7.9741 7.9741 8.1961 8.1961 8.2296 8.2296 8.4337 8.4337 k = 0.2963 0.5132 1.1786 ( 7390 PWs) bands (ev): 3.8745 3.8745 3.9360 3.9360 5.0528 5.0528 5.2109 5.2109 5.3587 5.3587 5.5092 5.5092 6.3495 6.3495 6.3891 6.3891 6.7980 6.7980 6.8468 6.8468 6.8909 6.8909 6.9404 6.9404 7.0635 7.0635 7.2143 7.2143 7.4751 7.4751 7.5284 7.5284 7.5971 7.5971 7.6509 7.6509 7.9572 7.9572 7.9853 7.9853 8.1956 8.1956 8.2459 8.2459 8.4381 8.4381 k = 0.2840 0.4918 1.1786 ( 7386 PWs) bands (ev): 3.8664 3.8664 3.9466 3.9466 5.0288 5.0288 5.2417 5.2417 5.3634 5.3634 5.5120 5.5120 6.3276 6.3276 6.3856 6.3856 6.7808 6.7808 6.8394 6.8394 6.8724 6.8724 6.9394 6.9394 7.1033 7.1033 7.2231 7.2231 7.4728 7.4728 7.5248 7.5248 7.5830 7.5830 7.6523 7.6523 7.9693 7.9693 7.9986 7.9986 8.1997 8.1997 8.2662 8.2662 8.4429 8.4429 k = 0.2716 0.4704 1.1786 ( 7378 PWs) bands (ev): 3.8593 3.8593 3.9570 3.9570 5.0056 5.0056 5.2739 5.2739 5.3695 5.3695 5.5157 5.5157 6.3017 6.3017 6.3809 6.3809 6.7585 6.7585 6.8293 6.8293 6.8517 6.8517 6.9420 6.9420 7.1452 7.1452 7.2347 7.2347 7.4712 7.4712 7.5199 7.5199 7.5679 7.5679 7.6497 7.6497 7.9868 7.9868 8.0141 8.0141 8.2090 8.2090 8.2900 8.2900 8.4479 8.4479 k = 0.2593 0.4491 1.1786 ( 7374 PWs) bands (ev): 3.8532 3.8532 3.9669 3.9669 4.9835 4.9835 5.3074 5.3074 5.3769 5.3769 5.5201 5.5201 6.2724 6.2724 6.3755 6.3755 6.7314 6.7314 6.8160 6.8160 6.8302 6.8302 6.9477 6.9477 7.1884 7.1884 7.2488 7.2488 7.4699 7.4699 7.5139 7.5139 7.5528 7.5528 7.6439 7.6439 8.0091 8.0091 8.0315 8.0315 8.2232 8.2232 8.3165 8.3165 8.4532 8.4532 k = 0.2469 0.4277 1.1786 ( 7378 PWs) bands (ev): 3.8481 3.8481 3.9763 3.9763 4.9626 4.9626 5.3422 5.3422 5.3857 5.3857 5.5255 5.5255 6.2402 6.2402 6.3701 6.3701 6.7001 6.7001 6.7979 6.7979 6.8099 6.8099 6.9555 6.9555 7.2312 7.2312 7.2653 7.2653 7.4680 7.4680 7.5071 7.5071 7.5389 7.5389 7.6366 7.6366 8.0347 8.0347 8.0513 8.0513 8.2411 8.2411 8.3452 8.3452 8.4588 8.4588 k = 0.2346 0.4063 1.1786 ( 7376 PWs) bands (ev): 3.8442 3.8442 3.9852 3.9852 4.9429 4.9429 5.3780 5.3780 5.3960 5.3960 5.5316 5.5316 6.2056 6.2056 6.3652 6.3652 6.6650 6.6650 6.7752 6.7752 6.7917 6.7917 6.9650 6.9650 7.2667 7.2667 7.2888 7.2888 7.4639 7.4639 7.5001 7.5001 7.5274 7.5274 7.6298 7.6298 8.0592 8.0592 8.0764 8.0764 8.2612 8.2612 8.3751 8.3751 8.4652 8.4652 k = 0.2222 0.3849 1.1786 ( 7360 PWs) bands (ev): 3.8414 3.8414 3.9934 3.9934 4.9247 4.9247 5.4060 5.4060 5.4165 5.4165 5.5385 5.5385 6.1690 6.1690 6.3612 6.3612 6.6268 6.6268 6.7506 6.7506 6.7733 6.7733 6.9753 6.9753 7.2838 7.2838 7.3278 7.3278 7.4559 7.4559 7.4941 7.4941 7.5198 7.5198 7.6264 7.6264 8.0778 8.0778 8.1094 8.1094 8.2811 8.2811 8.4047 8.4047 8.4608 8.4608 k = 0.2099 0.3635 1.1786 ( 7376 PWs) bands (ev): 3.8397 3.8397 4.0010 4.0010 4.9078 4.9078 5.4192 5.4192 5.4539 5.4539 5.5461 5.5461 6.1309 6.1309 6.3585 6.3585 6.5861 6.5861 6.7257 6.7257 6.7542 6.7542 6.9860 6.9860 7.2910 7.2910 7.3708 7.3708 7.4430 7.4430 7.4894 7.4894 7.5184 7.5184 7.6280 7.6280 8.0907 8.0907 8.1471 8.1471 8.2985 8.2985 8.4255 8.4255 8.4492 8.4492 k = 0.1975 0.3421 1.1786 ( 7372 PWs) bands (ev): 3.8390 3.8390 4.0078 4.0078 4.8924 4.8924 5.4332 5.4332 5.4926 5.4926 5.5544 5.5544 6.0917 6.0917 6.3574 6.3574 6.5436 6.5436 6.7011 6.7011 6.7341 6.7341 6.9963 6.9963 7.2904 7.2904 7.4137 7.4137 7.4251 7.4251 7.4852 7.4852 7.5262 7.5262 7.6353 7.6353 8.0963 8.0963 8.1875 8.1875 8.3113 8.3113 8.4186 8.4186 8.4708 8.4708 k = 0.1852 0.3208 1.1786 ( 7364 PWs) bands (ev): 3.8394 3.8394 4.0138 4.0138 4.8785 4.8785 5.4483 5.4483 5.5319 5.5319 5.5635 5.5635 6.0520 6.0520 6.3580 6.3580 6.4997 6.4997 6.6770 6.6770 6.7134 6.7134 7.0059 7.0059 7.2826 7.2826 7.4023 7.4023 7.4562 7.4562 7.4813 7.4813 7.5442 7.5442 7.6476 7.6476 8.0926 8.0926 8.2294 8.2294 8.3192 8.3192 8.4141 8.4141 8.4990 8.4990 k = 0.1728 0.2994 1.1786 ( 7364 PWs) bands (ev): 3.8407 3.8407 4.0191 4.0191 4.8660 4.8660 5.4645 5.4645 5.5678 5.5678 5.5769 5.5769 6.0121 6.0121 6.3604 6.3604 6.4552 6.4552 6.6539 6.6539 6.6921 6.6921 7.0142 7.0142 7.2693 7.2693 7.3766 7.3766 7.4776 7.4776 7.4976 7.4976 7.5705 7.5705 7.6640 7.6640 8.0790 8.0790 8.2707 8.2707 8.3240 8.3240 8.4191 8.4191 8.5272 8.5272 k = 0.1605 0.2780 1.1786 ( 7356 PWs) bands (ev): 3.8429 3.8429 4.0237 4.0237 4.8549 4.8549 5.4818 5.4818 5.5808 5.5808 5.6138 5.6138 5.9726 5.9726 6.3644 6.3644 6.4106 6.4106 6.6318 6.6318 6.6703 6.6703 7.0209 7.0209 7.2525 7.2525 7.3489 7.3489 7.4753 7.4753 7.5373 7.5373 7.6029 7.6029 7.6835 7.6835 8.0574 8.0574 8.3008 8.3008 8.3363 8.3363 8.4333 8.4333 8.5533 8.5533 k = 0.1481 0.2566 1.1786 ( 7356 PWs) bands (ev): 3.8458 3.8458 4.0276 4.0276 4.8452 4.8452 5.5001 5.5001 5.5908 5.5908 5.6541 5.6541 5.9339 5.9339 6.3615 6.3615 6.3749 6.3749 6.6110 6.6110 6.6482 6.6482 7.0255 7.0255 7.2337 7.2337 7.3203 7.3203 7.4741 7.4741 7.5755 7.5755 7.6398 7.6398 7.7053 7.7053 8.0305 8.0305 8.3038 8.3038 8.3719 8.3719 8.4546 8.4546 8.5755 8.5755 k = 0.1358 0.2352 1.1786 ( 7348 PWs) bands (ev): 3.8493 3.8493 4.0308 4.0308 4.8367 4.8367 5.5192 5.5192 5.6006 5.6006 5.6944 5.6944 5.8963 5.8963 6.3204 6.3204 6.3799 6.3799 6.5915 6.5915 6.6259 6.6259 7.0280 7.0280 7.2141 7.2141 7.2914 7.2914 7.4740 7.4740 7.6119 7.6119 7.6798 7.6798 7.7291 7.7291 8.0012 8.0012 8.2962 8.2962 8.4143 8.4143 8.4808 8.4808 8.5922 8.5922 k = 0.1235 0.2138 1.1786 ( 7336 PWs) bands (ev): 3.8533 3.8533 4.0334 4.0334 4.8295 4.8295 5.5389 5.5389 5.6102 5.6102 5.7344 5.7344 5.8604 5.8604 6.2775 6.2775 6.3892 6.3892 6.5734 6.5734 6.6035 6.6035 7.0283 7.0283 7.1943 7.1943 7.2631 7.2631 7.4748 7.4748 7.6463 7.6463 7.7219 7.7219 7.7544 7.7544 7.9719 7.9719 8.2847 8.2847 8.4569 8.4569 8.5101 8.5101 8.6022 8.6022 k = 0.1111 0.1925 1.1786 ( 7348 PWs) bands (ev): 3.8576 3.8576 4.0355 4.0355 4.8235 4.8235 5.5591 5.5591 5.6196 5.6196 5.7734 5.7734 5.8269 5.8269 6.2359 6.2359 6.3999 6.3999 6.5568 6.5568 6.5811 6.5811 7.0264 7.0264 7.1749 7.1749 7.2358 7.2358 7.4761 7.4761 7.6785 7.6785 7.7636 7.7636 7.7825 7.7825 7.9443 7.9443 8.2707 8.2707 8.4984 8.4984 8.5408 8.5408 8.6046 8.6046 k = 0.0988 0.1711 1.1786 ( 7338 PWs) bands (ev): 3.8621 3.8621 4.0371 4.0371 4.8184 4.8184 5.5794 5.5794 5.6287 5.6287 5.7926 5.7926 5.8145 5.8145 6.1960 6.1960 6.4118 6.4118 6.5417 6.5417 6.5590 6.5590 7.0226 7.0226 7.1562 7.1562 7.2101 7.2101 7.4776 7.4776 7.7083 7.7083 7.7977 7.7977 7.8197 7.8197 7.9200 7.9200 8.2549 8.2549 8.5377 8.5377 8.5716 8.5716 8.5991 8.5991 k = 0.0864 0.1497 1.1786 ( 7350 PWs) bands (ev): 3.8666 3.8666 4.0383 4.0383 4.8143 4.8143 5.5995 5.5995 5.6376 5.6376 5.7654 5.7654 5.8499 5.8499 6.1582 6.1582 6.4243 6.4243 6.5279 6.5279 6.5376 6.5376 7.0172 7.0172 7.1387 7.1387 7.1865 7.1865 7.4786 7.4786 7.7354 7.7354 7.8235 7.8235 7.8642 7.8642 7.9012 7.9012 8.2378 8.2378 8.5715 8.5715 8.5848 8.5848 8.6050 8.6050 k = 0.0741 0.1283 1.1786 ( 7358 PWs) bands (ev): 3.8709 3.8709 4.0392 4.0392 4.8111 4.8111 5.6184 5.6184 5.6464 5.6464 5.7400 5.7400 5.8845 5.8845 6.1229 6.1229 6.4370 6.4370 6.5128 6.5128 6.5197 6.5197 7.0105 7.0105 7.1225 7.1225 7.1655 7.1655 7.4790 7.4790 7.7596 7.7596 7.8422 7.8422 7.8890 7.8890 7.9134 7.9134 8.2200 8.2200 8.5584 8.5584 8.6092 8.6092 8.6341 8.6341 k = 0.0617 0.1069 1.1786 ( 7362 PWs) bands (ev): 3.8749 3.8749 4.0398 4.0398 4.8085 4.8085 5.6345 5.6345 5.6561 5.6561 5.7182 5.7182 5.9165 5.9165 6.0906 6.0906 6.4493 6.4493 6.4940 6.4940 6.5084 6.5084 7.0032 7.0032 7.1079 7.1079 7.1475 7.1475 7.4786 7.4786 7.7806 7.7806 7.8466 7.8466 7.8969 7.8969 7.9596 7.9596 8.2019 8.2019 8.5292 8.5292 8.6381 8.6381 8.6620 8.6620 k = 0.0494 0.0855 1.1786 ( 7362 PWs) bands (ev): 3.8784 3.8784 4.0402 4.0402 4.8066 4.8066 5.6457 5.6457 5.6675 5.6675 5.7009 5.7009 5.9450 5.9450 6.0619 6.0619 6.4605 6.4605 6.4760 6.4760 6.5001 6.5001 6.9959 6.9959 7.0953 7.0953 7.1326 7.1326 7.4775 7.4775 7.7982 7.7982 7.8421 7.8421 7.9154 7.9154 8.0050 8.0050 8.1847 8.1847 8.4950 8.4950 8.6629 8.6629 8.6872 8.6872 k = 0.0370 0.0642 1.1786 ( 7358 PWs) bands (ev): 3.8813 3.8813 4.0405 4.0405 4.8052 4.8052 5.6524 5.6524 5.6749 5.6749 5.6928 5.6928 5.9690 5.9690 6.0378 6.0378 6.4593 6.4593 6.4710 6.4710 6.4938 6.4938 6.9893 6.9893 7.0849 7.0849 7.1210 7.1210 7.4760 7.4760 7.8122 7.8122 7.8371 7.8371 7.9354 7.9354 8.0466 8.0466 8.1702 8.1702 8.4588 8.4588 8.6828 8.6828 8.7085 8.7085 k = 0.0247 0.0428 1.1786 ( 7354 PWs) bands (ev): 3.8834 3.8834 4.0407 4.0407 4.8043 4.8043 5.6560 5.6560 5.6706 5.6706 5.6990 5.6990 5.9870 5.9870 6.0196 6.0196 6.4470 6.4470 6.4779 6.4779 6.4897 6.4897 6.9839 6.9839 7.0772 7.0772 7.1128 7.1128 7.4746 7.4746 7.8224 7.8224 7.8335 7.8335 7.9530 7.9530 8.0790 8.0790 8.1621 8.1621 8.4245 8.4245 8.6974 8.6974 8.7246 8.7246 k = 0.0123 0.0214 1.1786 ( 7350 PWs) bands (ev): 3.8848 3.8848 4.0407 4.0407 4.8037 4.8037 5.6569 5.6569 5.6666 5.6666 5.7061 5.7061 5.9969 5.9969 6.0093 6.0093 6.4390 6.4390 6.4814 6.4814 6.4882 6.4882 6.9805 6.9805 7.0724 7.0724 7.1079 7.1079 7.4736 7.4736 7.8286 7.8286 7.8315 7.8315 7.9654 7.9654 8.0953 8.0953 8.1642 8.1642 8.3979 8.3979 8.7064 8.7064 8.7347 8.7347 k = 0.0000 0.0000 1.1786 ( 7346 PWs) bands (ev): 3.8852 3.8852 4.0408 4.0408 4.8036 4.8036 5.6567 5.6567 5.6657 5.6657 5.7087 5.7087 5.9980 5.9980 6.0081 6.0081 6.4362 6.4362 6.4820 6.4820 6.4883 6.4883 6.9792 6.9792 7.0708 7.0708 7.1063 7.1063 7.4732 7.4732 7.8307 7.8307 7.8308 7.8308 7.9700 7.9700 8.0987 8.0987 8.1682 8.1682 8.3874 8.3874 8.7095 8.7095 8.7381 8.7381 k = 0.5000 0.2887 1.1786 ( 7388 PWs) bands (ev): 3.8172 3.8172 4.0142 4.0142 4.9543 4.9543 5.2926 5.2926 5.4531 5.4531 5.5296 5.5296 6.2371 6.2371 6.2769 6.2769 6.7437 6.7437 6.7809 6.7809 6.8842 6.8842 6.9448 6.9448 7.2084 7.2084 7.3401 7.3401 7.3675 7.3675 7.5388 7.5388 7.6664 7.6664 7.6804 7.6804 7.8236 7.8236 8.1394 8.1394 8.1689 8.1689 8.2628 8.2628 8.4671 8.4671 k = 0.5000 0.2887 1.1535 ( 7374 PWs) bands (ev): 3.8137 3.8137 4.0049 4.0051 4.9633 4.9643 5.2935 5.2940 5.4348 5.4380 5.5454 5.5489 6.2357 6.2364 6.2767 6.2773 6.7433 6.7452 6.7807 6.7818 6.8851 6.8853 6.9450 6.9458 7.2094 7.2104 7.3070 7.3164 7.3855 7.3942 7.5381 7.5393 7.6609 7.6710 7.6787 7.6823 7.8232 7.8256 8.1367 8.1440 8.1685 8.1699 8.2595 8.2619 8.4543 8.4614 k = 0.5000 0.2887 1.1284 ( 7370 PWs) bands (ev): 3.8033 3.8034 3.9784 3.9787 4.9903 4.9923 5.2964 5.2972 5.4024 5.4067 5.5796 5.5841 6.2324 6.2336 6.2770 6.2781 6.7440 6.7477 6.7810 6.7833 6.8878 6.8884 6.9464 6.9481 7.2130 7.2153 7.2629 7.2724 7.4122 7.4206 7.5365 7.5388 7.6524 7.6712 7.6812 7.6870 7.8244 7.8289 8.1360 8.1497 8.1690 8.1717 8.2519 8.2568 8.4333 8.4433 k = 0.5000 0.2887 1.1033 ( 7366 PWs) bands (ev): 3.7864 3.7866 3.9373 3.9377 5.0325 5.0354 5.2995 5.2995 5.3688 5.3748 5.6187 5.6237 6.2271 6.2288 6.2775 6.2793 6.7454 6.7508 6.7820 6.7856 6.8925 6.8933 6.9490 6.9514 7.2086 7.2211 7.2246 7.2246 7.4340 7.4417 7.5321 7.5354 7.6422 7.6654 7.6912 7.6959 7.8270 7.8334 8.1376 8.1558 8.1706 8.1741 8.2403 8.2477 8.4118 8.4231 k = 0.5000 0.2887 1.0783 ( 7366 PWs) bands (ev): 3.7633 3.7636 3.8849 3.8852 5.0868 5.0905 5.2922 5.2946 5.3443 5.3532 5.6601 5.6653 6.2200 6.2222 6.2785 6.2808 6.7473 6.7542 6.7841 6.7887 6.8990 6.9001 6.9526 6.9558 7.1583 7.1685 7.2313 7.2338 7.4507 7.4580 7.5221 7.5267 7.6335 7.6597 7.7053 7.7089 7.8306 7.8384 8.1411 8.1612 8.1741 8.1773 8.2250 8.2349 8.3919 8.4043 k = 0.5000 0.2887 1.0532 ( 7368 PWs) bands (ev): 3.7345 3.7349 3.8242 3.8245 5.1499 5.1543 5.2663 5.2690 5.3415 5.3510 5.7029 5.7082 6.2112 6.2137 6.2798 6.2826 6.7494 6.7571 6.7874 6.7930 6.9073 6.9087 6.9572 6.9609 7.1023 7.1115 7.2436 7.2473 7.4628 7.4708 7.5050 7.5110 7.6289 7.6562 7.7230 7.7258 7.8346 7.8437 8.1460 8.1647 8.1799 8.1814 8.2070 8.2190 8.3741 8.3878 k = 0.5000 0.2887 1.0281 ( 7364 PWs) bands (ev): 3.7007 3.7013 3.7576 3.7578 5.2194 5.2217 5.2321 5.2327 5.3503 5.3595 5.7468 5.7521 6.2009 6.2037 6.2816 6.2847 6.7511 6.7590 6.7921 6.7982 6.9172 6.9189 6.9626 6.9660 7.0449 7.0523 7.2588 7.2634 7.4656 7.4815 7.4878 7.4889 7.6280 7.6549 7.7441 7.7463 7.8385 7.8488 8.1510 8.1664 8.1812 8.1865 8.1932 8.2011 8.3582 8.3735 k = 0.5000 0.2887 1.0030 ( 7360 PWs) bands (ev): 3.6623 3.6631 3.6870 3.6870 5.1892 5.1917 5.2934 5.2998 5.3623 5.3714 5.7914 5.7968 6.1894 6.1922 6.2836 6.2871 6.7522 6.7595 6.7977 6.8043 6.9282 6.9297 6.9642 6.9682 6.9927 6.9947 7.2766 7.2821 7.4430 7.4621 7.4900 7.4915 7.6289 7.6549 7.7686 7.7703 7.8420 7.8533 8.1532 8.1559 8.1734 8.1834 8.1933 8.1988 8.3439 8.3611 k = 0.5000 0.2887 0.9780 ( 7362 PWs) bands (ev): 3.6131 3.6135 3.6205 3.6212 5.1469 5.1495 5.3703 5.3753 5.3764 5.3852 5.8365 5.8417 6.1767 6.1795 6.2859 6.2895 6.7524 6.7587 6.8035 6.8106 6.9132 6.9248 6.9467 6.9482 6.9764 6.9879 7.2969 7.3032 7.4120 7.4336 7.4985 7.5010 7.6300 7.6549 7.7958 7.7974 7.8448 7.8570 8.1318 8.1442 8.1751 8.1756 8.2002 8.2064 8.3313 8.3507 k = 0.5000 0.2887 0.9529 ( 7344 PWs) bands (ev): 3.5380 3.5384 3.5748 3.5760 5.1031 5.1058 5.3878 5.3963 5.4492 5.4574 5.8815 5.8867 6.1633 6.1658 6.2881 6.2919 6.7517 6.7564 6.8081 6.8163 6.8572 6.8677 6.9577 6.9611 6.9839 6.9949 7.3193 7.3264 7.3806 7.4054 7.5082 7.5109 7.6302 7.6541 7.8250 7.8267 7.8471 7.8600 8.1058 8.1247 8.1771 8.1783 8.2068 8.2123 8.3211 8.3428 k = 0.5000 0.2887 0.9278 ( 7348 PWs) bands (ev): 3.4617 3.4622 3.5266 3.5280 5.0578 5.0607 5.3995 5.4077 5.5286 5.5378 5.9260 5.9312 6.1493 6.1514 6.2899 6.2938 6.7498 6.7512 6.7967 6.8092 6.8158 6.8208 6.9718 6.9759 6.9929 7.0043 7.3435 7.3463 7.3565 7.3800 7.5188 7.5214 7.6291 7.6522 7.8448 7.8512 7.8618 7.8662 8.0802 8.1035 8.1806 8.1821 8.2107 8.2146 8.3149 8.3386 k = 0.5000 0.2887 0.9027 ( 7360 PWs) bands (ev): 3.3848 3.3855 3.4761 3.4777 5.0113 5.0143 5.4094 5.4172 5.6078 5.6181 5.9690 5.9746 6.1353 6.1368 6.2905 6.2947 6.7303 6.7456 6.7553 6.7604 6.8135 6.8222 6.9846 6.9901 7.0048 7.0161 7.3244 7.3554 7.3728 7.3800 7.5305 7.5328 7.6265 7.6489 7.8455 7.8577 7.8908 7.8934 8.0571 8.0849 8.1838 8.1867 8.2099 8.2113 8.3147 8.3397 k = 0.5000 0.2887 0.8777 ( 7358 PWs) bands (ev): 3.3080 3.3088 3.4238 3.4257 4.9635 4.9667 5.4171 5.4243 5.6855 5.6973 6.0097 6.0161 6.1221 6.1225 6.2886 6.2938 6.6857 6.7035 6.7430 6.7492 6.8093 6.8197 6.9944 7.0021 7.0206 7.0312 7.3047 7.3409 7.3994 7.4087 7.5431 7.5451 7.6223 7.6442 7.8448 7.8578 7.9171 7.9222 8.0415 8.0734 8.1833 8.1922 8.2015 8.2062 8.3217 8.3466 k = 0.5000 0.2887 0.8526 ( 7358 PWs) bands (ev): 3.2314 3.2324 3.3701 3.3722 4.9146 4.9179 5.4218 5.4282 5.7597 5.7735 6.0464 6.0548 6.1100 6.1110 6.2827 6.2902 6.6442 6.6610 6.7369 6.7412 6.8003 6.8123 7.0019 7.0115 7.0392 7.0495 7.2921 7.3321 7.4285 7.4386 7.5566 7.5581 7.6165 7.6383 7.8439 7.8570 7.9341 7.9381 8.0432 8.0753 8.1730 8.1854 8.1992 8.2071 8.3348 8.3587 k = 0.5000 0.2887 0.8275 ( 7362 PWs) bands (ev): 3.1554 3.1565 3.3153 3.3177 4.8646 4.8680 5.4231 5.4285 5.8272 5.8436 6.0766 6.0890 6.1024 6.1052 6.2712 6.2838 6.6124 6.6281 6.7292 6.7323 6.7862 6.7995 7.0080 7.0191 7.0592 7.0697 7.2876 7.3306 7.4587 7.4694 7.5706 7.5715 7.6092 7.6311 7.8436 7.8563 7.9360 7.9381 8.0681 8.0938 8.1551 8.1650 8.2074 8.2133 8.3523 8.3749 k = 0.5000 0.2887 0.8024 ( 7366 PWs) bands (ev): 3.0801 3.0814 3.2598 3.2624 4.8137 4.8171 5.4204 5.4247 5.8819 5.9008 6.0959 6.1071 6.1083 6.1190 6.2543 6.2762 6.5929 6.6063 6.7196 6.7220 6.7670 6.7816 7.0128 7.0253 7.0798 7.0906 7.2911 7.3363 7.4894 7.5007 7.5847 7.5849 7.6005 7.6229 7.8447 7.8568 7.9257 7.9336 8.1067 8.1154 8.1414 8.1427 8.2176 8.2233 8.3730 8.3943 k = 0.5000 0.2887 0.7774 ( 7358 PWs) bands (ev): 3.0059 3.0072 3.2039 3.2067 4.7620 4.7653 5.4133 5.4163 5.9151 5.9346 6.1080 6.1260 6.1294 6.1385 6.2369 6.2716 6.5857 6.5957 6.7077 6.7101 6.7436 6.7597 7.0166 7.0304 7.1000 7.1114 7.3020 7.3484 7.5202 7.5318 7.5902 7.5978 7.5986 7.6138 7.8483 7.8595 7.9157 7.9274 8.0996 8.1156 8.1509 8.1705 8.2310 8.2385 8.3962 8.4160 k = 0.5000 0.2887 0.7523 ( 7354 PWs) bands (ev): 2.9328 2.9342 3.1478 3.1507 4.7096 4.7129 5.4012 5.4027 5.9249 5.9421 6.1007 6.1305 6.1713 6.1777 6.2297 6.2735 6.5888 6.5946 6.6930 6.6966 6.7170 6.7356 7.0193 7.0343 7.1192 7.1312 7.3187 7.3656 7.5508 7.5620 7.5796 7.6029 7.6109 7.6113 7.8552 7.8651 7.9095 7.9234 8.0746 8.0896 8.1947 8.2039 8.2507 8.2641 8.4215 8.4398 k = 0.5000 0.2887 0.7272 ( 7356 PWs) bands (ev): 2.8610 2.8625 3.0917 3.0948 4.6567 4.6599 5.3839 5.3839 5.9188 5.9331 6.0794 6.1062 6.2299 6.2337 6.2357 6.2805 6.5994 6.6006 6.6748 6.6815 6.6883 6.7116 7.0210 7.0372 7.1364 7.1489 7.3395 7.3858 7.5654 7.5803 7.5934 7.5945 7.6223 7.6230 7.8657 7.8739 7.9092 7.9239 8.0505 8.0650 8.2294 8.2302 8.2837 8.3040 8.4485 8.4652 k = 0.5000 0.2887 0.7021 ( 7376 PWs) bands (ev): 2.7906 2.7922 3.0359 3.0391 4.6035 4.6066 5.3596 5.3611 5.9039 5.9160 6.0502 6.0716 6.2454 6.2883 6.2927 6.2948 6.6107 6.6147 6.6532 6.6584 6.6652 6.6895 7.0217 7.0390 7.1509 7.1638 7.3618 7.4064 7.5533 7.5816 7.6103 7.6248 7.6341 7.6356 7.8790 7.8852 7.9153 7.9298 8.0309 8.0445 8.2504 8.2559 8.3314 8.3537 8.4772 8.4922 k = 0.5000 0.2887 0.6771 ( 7370 PWs) bands (ev): 2.7218 2.7234 2.9805 2.9838 4.5501 4.5531 5.3300 5.3331 5.8841 5.8945 6.0176 6.0340 6.2534 6.2943 6.3540 6.3560 6.6172 6.6288 6.6323 6.6356 6.6480 6.6699 7.0215 7.0398 7.1619 7.1750 7.3823 7.4240 7.5419 7.5724 7.6325 7.6449 7.6568 7.6571 7.8928 7.8965 7.9277 7.9411 8.0208 8.0321 8.2713 8.2791 8.3864 8.4084 8.5074 8.5205 k = 0.5000 0.2887 0.6520 ( 7366 PWs) bands (ev): 2.6546 2.6563 2.9257 2.9291 4.4968 4.4996 5.2954 5.2999 5.8611 5.8702 5.9839 5.9961 6.2573 6.2955 6.4120 6.4148 6.5989 6.5999 6.6287 6.6413 6.6525 6.6545 7.0204 7.0395 7.1690 7.1820 7.3973 7.4349 7.5328 7.5649 7.6487 7.6575 7.6893 7.6908 7.9043 7.9051 7.9452 7.9567 8.0251 8.0327 8.2941 8.3037 8.4448 8.4656 8.5395 8.5500 k = 0.5000 0.2887 0.6269 ( 7362 PWs) bands (ev): 2.5891 2.5908 2.8717 2.8752 4.4438 4.4464 5.2562 5.2620 5.8359 5.8439 5.9503 5.9590 6.2562 6.2910 6.4631 6.4688 6.5725 6.5768 6.6110 6.6317 6.6627 6.6714 7.0184 7.0382 7.1725 7.1851 7.4038 7.4371 7.5266 7.5583 7.6652 7.6728 7.7277 7.7284 7.9125 7.9130 7.9661 7.9754 8.0449 8.0490 8.3199 8.3310 8.5055 8.5233 8.5745 8.5808 k = 0.5000 0.2887 0.6018 ( 7366 PWs) bands (ev): 2.5255 2.5272 2.8187 2.8222 4.3911 4.3936 5.2132 5.2201 5.8088 5.8160 5.9172 5.9231 6.2495 6.2804 6.4998 6.5131 6.5472 6.5601 6.5970 6.6196 6.6786 6.6900 7.0157 7.0358 7.1731 7.1848 7.4017 7.4318 7.5216 7.5508 7.6829 7.6904 7.7703 7.7712 7.9236 7.9249 7.9892 7.9963 8.0763 8.0783 8.3494 8.3617 8.5673 8.5771 8.6132 8.6160 k = 0.5000 0.2887 0.5767 ( 7352 PWs) bands (ev): 2.4638 2.4656 2.7668 2.7703 4.3392 4.3414 5.1670 5.1749 5.7803 5.7868 5.8849 5.8884 6.2373 6.2638 6.5064 6.5191 6.5378 6.5541 6.6006 6.6209 6.6950 6.7078 7.0122 7.0326 7.1721 7.1826 7.3937 7.4217 7.5153 7.5406 7.6995 7.7087 7.8167 7.8195 7.9422 7.9478 8.0131 8.0180 8.1155 8.1167 8.3829 8.3962 8.6213 8.6267 8.6503 8.6697 k = 0.5000 0.2887 0.5517 ( 7352 PWs) bands (ev): 2.4041 2.4059 2.7161 2.7196 4.2880 4.2900 5.1185 5.1272 5.7506 5.7564 5.8531 5.8547 6.2200 6.2422 6.4913 6.4962 6.5282 6.5441 6.6272 6.6405 6.7115 6.7247 7.0081 7.0284 7.1709 7.1800 7.3828 7.4094 7.5061 7.5275 7.7137 7.7252 7.8671 7.8721 7.9727 7.9833 8.0371 8.0395 8.1601 8.1612 8.4206 8.4347 8.6592 8.6705 8.7052 8.7317 k = 0.5000 0.2887 0.5266 ( 7352 PWs) bands (ev): 2.3465 2.3482 2.6667 2.6702 4.2379 4.2397 5.0684 5.0776 5.7199 5.7251 5.8218 5.8219 6.1985 6.2168 6.4703 6.4719 6.5098 6.5264 6.6562 6.6648 6.7279 6.7408 7.0036 7.0235 7.1712 7.1785 7.3711 7.3963 7.4942 7.5122 7.7256 7.7391 7.9202 7.9279 8.0150 8.0303 8.0608 8.0617 8.2090 8.2102 8.4625 8.4772 8.6952 8.7058 8.7704 8.7973 k = 0.5000 0.2887 0.5015 ( 7362 PWs) bands (ev): 2.2910 2.2928 2.6188 2.6222 4.1890 4.1905 5.0173 5.0269 5.6884 5.6931 5.7896 5.7909 6.1737 6.1885 6.4464 6.4465 6.4890 6.5053 6.6798 6.6850 6.7442 6.7561 6.9986 7.0180 7.1744 7.1797 7.3596 7.3834 7.4805 7.4959 7.7362 7.7509 7.9728 7.9838 8.0664 8.0834 8.0863 8.0897 8.2611 8.2627 8.5084 8.5235 8.7308 8.7400 8.8382 8.8648 k = 0.5000 0.2887 0.4764 ( 7348 PWs) bands (ev): 2.2378 2.2395 2.5725 2.5759 4.1414 4.1428 4.9660 4.9758 5.6564 5.6606 5.7579 5.7602 6.1465 6.1583 6.4193 6.4202 6.4675 6.4826 6.6962 6.6987 6.7604 6.7706 6.9934 7.0121 7.1813 7.1845 7.3488 7.3710 7.4662 7.4796 7.7464 7.7617 8.0182 8.0321 8.1151 8.1176 8.1338 8.1487 8.3160 8.3181 8.5580 8.5732 8.7662 8.7743 8.9073 8.9338 k = 0.5000 0.2887 0.4514 ( 7346 PWs) bands (ev): 2.1869 2.1885 2.5279 2.5312 4.0953 4.0965 4.9150 4.9248 5.6241 5.6279 5.7268 5.7299 6.1176 6.1271 6.3902 6.3916 6.4456 6.4589 6.7053 6.7056 6.7763 6.7845 6.9879 7.0060 7.1922 7.1934 7.3388 7.3592 7.4522 7.4645 7.7567 7.7720 8.0495 8.0626 8.1649 8.1695 8.1973 8.2159 8.3731 8.3758 8.6108 8.6261 8.8016 8.8086 8.9772 9.0036 k = 0.5000 0.2887 0.4263 ( 7362 PWs) bands (ev): 2.1383 2.1399 2.4850 2.4882 4.0509 4.0519 4.8647 4.8745 5.5916 5.5951 5.6962 5.6998 6.0878 6.0953 6.3593 6.3609 6.4235 6.4348 6.7065 6.7078 6.7918 6.7980 6.9823 6.9998 7.2060 7.2066 7.3293 7.3476 7.4396 7.4513 7.7672 7.7822 8.0683 8.0786 8.2292 8.2320 8.2666 8.2866 8.4321 8.4355 8.6663 8.6815 8.8369 8.8429 9.0477 9.0741 k = 0.5000 0.2887 0.4012 ( 7352 PWs) bands (ev): 2.0922 2.0937 2.4441 2.4472 4.0082 4.0091 4.8156 4.8252 5.5594 5.5625 5.6662 5.6703 6.0575 6.0635 6.3267 6.3283 6.4014 6.4107 6.7027 6.7049 6.8070 6.8114 6.9765 6.9934 7.2217 7.2238 7.3198 7.3360 7.4290 7.4405 7.7780 7.7924 8.0795 8.0876 8.3002 8.3014 8.3388 8.3595 8.4927 8.4968 8.7239 8.7390 8.8720 8.8773 9.1183 9.1448 k = 0.5000 0.2887 0.3761 ( 7352 PWs) bands (ev): 2.0485 2.0500 2.4052 2.4081 3.9676 3.9682 4.7681 4.7774 5.5276 5.5304 5.6369 5.6413 6.0273 6.0319 6.2930 6.2945 6.3794 6.3867 6.6957 6.6981 6.8218 6.8245 6.9706 6.9870 7.2394 7.2427 7.3099 7.3241 7.4209 7.4324 7.7889 7.8026 8.0862 8.0926 8.3745 8.3746 8.4127 8.4337 8.5546 8.5596 8.7833 8.7983 8.9070 8.9116 9.1887 9.2155 k = 0.5000 0.2887 0.3511 ( 7364 PWs) bands (ev): 2.0074 2.0088 2.3683 2.3711 3.9289 3.9294 4.7224 4.7314 5.4965 5.4991 5.6086 5.6131 5.9973 6.0009 6.2587 6.2599 6.3575 6.3631 6.6866 6.6888 6.8360 6.8375 6.9647 6.9805 7.2582 7.2625 7.2994 7.3120 7.4155 7.4270 7.7998 7.8127 8.0899 8.0951 8.4499 8.4506 8.4872 8.5084 8.6177 8.6234 8.8440 8.8588 8.9416 8.9457 9.2585 9.2855 k = 0.5000 0.2887 0.3260 ( 7366 PWs) bands (ev): 1.9688 1.9702 2.3336 2.3363 3.8925 3.8929 4.6789 4.6875 5.4664 5.4687 5.5813 5.5859 5.9681 5.9709 6.2244 6.2252 6.3358 6.3398 6.6766 6.6781 6.8498 6.8502 6.9590 6.9741 7.2759 7.2819 7.2887 7.3009 7.4126 7.4239 7.8105 7.8226 8.0915 8.0958 8.5262 8.5273 8.5613 8.5825 8.6819 8.6883 8.9056 8.9203 8.9760 8.9797 9.3270 9.3545 k = 0.5000 0.2887 0.3009 ( 7358 PWs) bands (ev): 1.9330 1.9342 2.3011 2.3036 3.8583 3.8586 4.6378 4.6459 5.4375 5.4395 5.5552 5.5598 5.9398 5.9419 6.1905 6.1910 6.3145 6.3172 6.6662 6.6671 6.8627 6.8630 6.9534 6.9677 7.2758 7.2807 7.3023 7.3025 7.4117 7.4226 7.8209 7.8321 8.0916 8.0951 8.6026 8.6039 8.6342 8.6550 8.7473 8.7542 8.9676 8.9823 9.0103 9.0134 9.3935 9.4215 k = 0.5000 0.2887 0.2758 ( 7350 PWs) bands (ev): 1.8998 1.9010 2.2710 2.2733 3.8265 3.8267 4.5993 4.6069 5.4100 5.4118 5.5306 5.5350 5.9128 5.9144 6.1577 6.1578 6.2938 6.2953 6.6562 6.6562 6.8747 6.8755 6.9483 6.9616 7.2635 7.2698 7.3185 7.3211 7.4124 7.4227 7.8309 7.8412 8.0906 8.0935 8.6781 8.6796 8.7048 8.7247 8.8140 8.8210 9.0275 9.0420 9.0466 9.0497 9.4572 9.4858 k = 0.5000 0.2887 0.2508 ( 7352 PWs) bands (ev): 1.8693 1.8704 2.2432 2.2454 3.7972 3.7973 4.5636 4.5707 5.3841 5.3858 5.5075 5.5118 5.8873 5.8884 6.1262 6.1263 6.2738 6.2745 6.6461 6.6467 6.8862 6.8871 6.9440 6.9560 7.2511 7.2572 7.3355 7.3386 7.4142 7.4238 7.8404 7.8498 8.0888 8.0912 8.7521 8.7535 8.7722 8.7905 8.8823 8.8887 9.0712 9.0784 9.0989 9.1090 9.5171 9.5459 k = 0.5000 0.2887 0.2257 ( 7356 PWs) bands (ev): 1.8416 1.8426 2.2179 2.2199 3.7704 3.7704 4.5309 4.5374 5.3601 5.3616 5.4862 5.4902 5.8635 5.8643 6.0965 6.0969 6.2547 6.2548 6.6368 6.6380 6.8969 6.8973 6.9410 6.9511 7.2388 7.2444 7.3514 7.3547 7.4167 7.4255 7.8493 7.8577 8.0865 8.0886 8.8233 8.8248 8.8354 8.8514 8.9519 8.9573 9.1044 9.1108 9.1611 9.1719 9.5716 9.6006 k = 0.5000 0.2887 0.2006 ( 7356 PWs) bands (ev): 1.8168 1.8177 2.1951 2.1969 3.7462 3.7462 4.5013 4.5071 5.3381 5.3394 5.4667 5.4705 5.8416 5.8422 6.0691 6.0696 6.2365 6.2370 6.6286 6.6303 6.9052 6.9062 6.9402 6.9477 7.2267 7.2320 7.3659 7.3691 7.4196 7.4275 7.8574 7.8649 8.0840 8.0857 8.8893 8.8925 8.8953 8.9072 9.0222 9.0263 9.1357 9.1426 9.2245 9.2349 9.6190 9.6471 k = 0.5000 0.2887 0.1755 ( 7352 PWs) bands (ev): 1.7948 1.7955 2.1749 2.1765 3.7247 3.7247 4.4750 4.4802 5.3184 5.3194 5.4493 5.4527 5.8218 5.8222 6.0443 6.0449 6.2198 6.2206 6.6216 6.6235 6.9095 6.9128 6.9429 6.9467 7.2151 7.2201 7.3788 7.3819 7.4226 7.4296 7.8647 7.8713 8.0815 8.0829 8.9439 8.9544 8.9566 8.9586 9.0924 9.0948 9.1657 9.1737 9.2878 9.2976 9.6592 9.6853 k = 0.5000 0.2887 0.1505 ( 7360 PWs) bands (ev): 1.7756 1.7763 2.1573 2.1587 3.7059 3.7060 4.4520 4.4565 5.3009 5.3018 5.4340 5.4370 5.8043 5.8046 6.0223 6.0230 6.2050 6.2060 6.6156 6.6176 6.9106 6.9158 6.9487 6.9493 7.2043 7.2088 7.3901 7.3930 7.4255 7.4317 7.8712 7.8768 8.0791 8.0803 8.9903 9.0006 9.0143 9.0144 9.1609 9.1613 9.1947 9.2055 9.3504 9.3595 9.6875 9.7053 k = 0.5000 0.2887 0.1254 ( 7362 PWs) bands (ev): 1.7594 1.7600 2.1424 2.1435 3.6900 3.6901 4.4325 4.4362 5.2860 5.2867 5.4209 5.4235 5.7893 5.7894 6.0035 6.0041 6.1922 6.1932 6.6108 6.6127 6.9099 6.9156 6.9549 6.9558 7.1943 7.1984 7.3995 7.4022 7.4282 7.4335 7.8769 7.8815 8.0770 8.0779 9.0300 9.0385 9.0654 9.0659 9.2144 9.2181 9.2323 9.2466 9.4113 9.4195 9.6989 9.7231 k = 0.5000 0.2887 0.1003 ( 7374 PWs) bands (ev): 1.7461 1.7466 2.1301 2.1310 3.6769 3.6770 4.4165 4.4195 5.2736 5.2742 5.4102 5.4123 5.7768 5.7769 5.9878 5.9884 6.1815 6.1824 6.6070 6.6087 6.9087 6.9138 6.9614 6.9630 7.1856 7.1891 7.4073 7.4097 7.4307 7.4351 7.8816 7.8853 8.0751 8.0759 9.0629 9.0696 9.1093 9.1100 9.2439 9.2455 9.2962 9.3057 9.4690 9.4759 9.6839 9.7094 k = 0.5000 0.2887 0.0752 ( 7354 PWs) bands (ev): 1.7357 1.7361 2.1205 2.1212 3.6667 3.6667 4.4041 4.4063 5.2639 5.2643 5.4018 5.4034 5.7670 5.7671 5.9755 5.9760 6.1731 6.1739 6.6042 6.6055 6.9077 6.9118 6.9677 6.9693 7.1784 7.1812 7.4133 7.4153 7.4328 7.4363 7.8854 7.8882 8.0737 8.0742 9.0887 9.0938 9.1448 9.1455 9.2646 9.2672 9.3587 9.3678 9.5208 9.5256 9.6609 9.6830 k = 0.5000 0.2887 0.0502 ( 7350 PWs) bands (ev): 1.7284 1.7286 2.1137 2.1142 3.6594 3.6594 4.3953 4.3968 5.2569 5.2572 5.3959 5.3969 5.7599 5.7600 5.9667 5.9671 6.1671 6.1677 6.6023 6.6032 6.9070 6.9098 6.9729 6.9741 7.1731 7.1751 7.4177 7.4191 7.4346 7.4370 7.8882 7.8901 8.0726 8.0730 9.1074 9.1108 9.1710 9.1717 9.2807 9.2830 9.4177 9.4278 9.5622 9.5624 9.6336 9.6488 k = 0.5000 0.2887 0.0251 ( 7346 PWs) bands (ev): 1.7240 1.7241 2.1097 2.1099 3.6550 3.6550 4.3901 4.3909 5.2527 5.2529 5.3924 5.3929 5.7557 5.7557 5.9615 5.9616 6.1635 6.1638 6.6013 6.6018 6.9069 6.9083 6.9764 6.9770 7.1700 7.1710 7.4205 7.4212 7.4360 7.4372 7.8901 7.8911 8.0720 8.0722 9.1190 9.1207 9.1873 9.1876 9.2911 9.2924 9.4712 9.4825 9.5675 9.5804 9.6180 9.6187 k = 0.5000 0.2887-0.0000 ( 7350 PWs) bands (ev): 1.7225 1.7225 2.1084 2.1084 3.6535 3.6535 4.3887 4.3887 5.2514 5.2514 5.3914 5.3914 5.7543 5.7543 5.9598 5.9598 6.1624 6.1624 6.6011 6.6011 6.9073 6.9073 6.9778 6.9778 7.1693 7.1693 7.4216 7.4216 7.4369 7.4369 7.8911 7.8911 8.0719 8.0719 9.1235 9.1235 9.1929 9.1929 9.2952 9.2952 9.5095 9.5095 9.5567 9.5567 9.6178 9.6178 k = 0.3333 0.5774-0.0000 ( 7329 PWs) bands (ev): 1.9558 1.9558 1.9583 1.9583 3.2966 3.2966 4.9928 4.9928 5.0062 5.0062 5.0854 5.0854 5.8242 5.8242 6.1072 6.1072 6.1318 6.1318 6.9024 6.9024 6.9185 6.9185 6.9514 6.9514 7.1675 7.1675 7.1842 7.1842 7.3483 7.3483 7.9941 7.9941 8.0223 8.0223 9.2404 9.2404 9.2543 9.2543 9.3629 9.3629 9.4695 9.4695 9.4821 9.4821 9.6505 9.6505 k = 0.3333 0.5774 0.0251 ( 7326 PWs) bands (ev): 1.9572 1.9572 1.9596 1.9598 3.2984 3.2984 4.9942 4.9942 5.0075 5.0077 5.0869 5.0869 5.8258 5.8258 6.1082 6.1092 6.1334 6.1334 6.9023 6.9023 6.9180 6.9180 6.9502 6.9512 7.1674 7.1692 7.1848 7.1848 7.3475 7.3475 7.9937 7.9948 8.0225 8.0225 9.2330 9.2330 9.2465 9.2471 9.3561 9.3561 9.4665 9.4665 9.4776 9.4821 9.6557 9.6557 k = 0.3333 0.5774 0.0502 ( 7344 PWs) bands (ev): 1.9614 1.9614 1.9636 1.9641 3.3038 3.3038 4.9984 4.9984 5.0115 5.0120 5.0916 5.0916 5.8306 5.8306 6.1121 6.1141 6.1380 6.1380 6.9021 6.9021 6.9168 6.9168 6.9479 6.9498 7.1689 7.1724 7.1867 7.1867 7.3452 7.3452 7.9936 7.9958 8.0229 8.0229 9.2117 9.2117 9.2249 9.2255 9.3360 9.3360 9.4575 9.4575 9.4677 9.4752 9.6690 9.6690 k = 0.3333 0.5774 0.0752 ( 7350 PWs) bands (ev): 1.9683 1.9683 1.9704 1.9711 3.3128 3.3128 5.0053 5.0053 5.0184 5.0190 5.0995 5.0995 5.8385 5.8385 6.1189 6.1220 6.1456 6.1456 6.9016 6.9016 6.9149 6.9149 6.9445 6.9470 7.1719 7.1770 7.1898 7.1898 7.3413 7.3413 7.9937 7.9970 8.0235 8.0235 9.1792 9.1792 9.1919 9.1923 9.3048 9.3048 9.4415 9.4415 9.4494 9.4581 9.6858 9.6858 k = 0.3333 0.5774 0.1003 ( 7344 PWs) bands (ev): 1.9780 1.9780 1.9800 1.9810 3.3253 3.3253 5.0149 5.0149 5.0279 5.0288 5.1104 5.1104 5.8496 5.8496 6.1286 6.1327 6.1561 6.1561 6.9008 6.9008 6.9126 6.9126 6.9404 6.9432 7.1764 7.1826 7.1940 7.1940 7.3360 7.3360 7.9941 7.9984 8.0243 8.0243 9.1382 9.1382 9.1489 9.1510 9.2655 9.2655 9.4164 9.4164 9.4206 9.4285 9.7018 9.7018 k = 0.3333 0.5774 0.1254 ( 7347 PWs) bands (ev): 1.9904 1.9904 1.9923 1.9935 3.3413 3.3413 5.0272 5.0272 5.0402 5.0412 5.1243 5.1243 5.8637 5.8637 6.1411 6.1462 6.1694 6.1694 6.8991 6.8991 6.9106 6.9106 6.9357 6.9385 7.1820 7.1889 7.1990 7.1990 7.3292 7.3292 7.9946 8.0000 8.0252 8.0252 9.0906 9.0906 9.0988 9.1030 9.2207 9.2207 9.3813 9.3813 9.3815 9.3874 9.6924 9.6942 k = 0.3333 0.5774 0.1505 ( 7338 PWs) bands (ev): 2.0056 2.0056 2.0073 2.0087 3.3608 3.3608 5.0421 5.0421 5.0551 5.0562 5.1413 5.1413 5.8808 5.8808 6.1561 6.1622 6.1855 6.1855 6.8964 6.8964 6.9091 6.9091 6.9308 6.9332 7.1885 7.1959 7.2046 7.2046 7.3211 7.3211 7.9950 8.0016 8.0260 8.0260 9.0378 9.0378 9.0432 9.0497 9.1719 9.1719 9.3339 9.3372 9.3372 9.3375 9.6298 9.6298 k = 0.3333 0.5774 0.1755 ( 7350 PWs) bands (ev): 2.0234 2.0234 2.0250 2.0267 3.3837 3.3837 5.0595 5.0595 5.0724 5.0736 5.1611 5.1611 5.9005 5.9005 6.1735 6.1805 6.2040 6.2040 6.8929 6.8929 6.9082 6.9082 6.9257 6.9274 7.1957 7.2031 7.2107 7.2107 7.3119 7.3119 7.9954 8.0030 8.0266 8.0266 8.9811 8.9811 8.9833 8.9923 9.1205 9.1205 9.2803 9.2815 9.2858 9.2858 9.5605 9.5605 k = 0.3333 0.5774 0.2006 ( 7356 PWs) bands (ev): 2.0440 2.0440 2.0454 2.0473 3.4099 3.4099 5.0793 5.0793 5.0922 5.0935 5.1838 5.1838 5.9229 5.9229 6.1931 6.2010 6.2247 6.2247 6.8888 6.8888 6.9077 6.9077 6.9208 6.9213 7.2035 7.2104 7.2171 7.2171 7.3017 7.3017 7.9954 8.0040 8.0267 8.0267 8.9202 8.9214 8.9214 8.9317 9.0671 9.0671 9.2217 9.2226 9.2294 9.2294 9.4871 9.4871 k = 0.3333 0.5774 0.2257 ( 7362 PWs) bands (ev): 2.0671 2.0671 2.0684 2.0705 3.4395 3.4395 5.1014 5.1014 5.1144 5.1156 5.2092 5.2092 5.9477 5.9477 6.2146 6.2234 6.2475 6.2475 6.8845 6.8845 6.9074 6.9074 6.9152 6.9161 7.2115 7.2176 7.2235 7.2235 7.2908 7.2908 7.9949 8.0046 8.0262 8.0262 8.8548 8.8594 8.8594 8.8687 9.0124 9.0124 9.1599 9.1624 9.1697 9.1697 9.4106 9.4106 k = 0.3333 0.5774 0.2508 ( 7368 PWs) bands (ev): 2.0928 2.0928 2.0940 2.0963 3.4722 3.4722 5.1256 5.1256 5.1387 5.1399 5.2371 5.2371 5.9747 5.9747 6.2378 6.2473 6.2719 6.2719 6.8802 6.8802 6.9071 6.9071 6.9091 6.9118 7.2196 7.2246 7.2299 7.2299 7.2794 7.2794 7.9936 8.0043 8.0247 8.0247 8.7879 8.7961 8.7961 8.8041 8.9568 8.9568 9.0971 9.1008 9.1081 9.1081 9.3318 9.3318 k = 0.3333 0.5774 0.2758 ( 7344 PWs) bands (ev): 2.1211 2.1211 2.1221 2.1246 3.5080 3.5080 5.1518 5.1518 5.1650 5.1660 5.2676 5.2676 6.0035 6.0035 6.2622 6.2725 6.2977 6.2977 6.8761 6.8761 6.9031 6.9068 6.9068 6.9079 7.2278 7.2312 7.2358 7.2358 7.2680 7.2680 7.9913 8.0029 8.0219 8.0219 8.7206 8.7323 8.7323 8.7389 8.9006 8.9006 9.0342 9.0386 9.0455 9.0455 9.2513 9.2513 k = 0.3333 0.5774 0.3009 ( 7341 PWs) bands (ev): 2.1519 2.1519 2.1527 2.1554 3.5468 3.5468 5.1799 5.1799 5.1932 5.1940 5.3003 5.3003 6.0338 6.0338 6.2876 6.2985 6.3244 6.3244 6.8721 6.8721 6.8971 6.9044 6.9065 6.9065 7.2360 7.2375 7.2403 7.2403 7.2580 7.2580 7.9875 7.9999 8.0173 8.0173 8.6535 8.6688 8.6688 8.6736 8.8443 8.8443 8.9718 8.9764 8.9828 8.9828 9.1696 9.1696 k = 0.3333 0.5774 0.3260 ( 7347 PWs) bands (ev): 2.1851 2.1851 2.1858 2.1887 3.5885 3.5885 5.2096 5.2096 5.2230 5.2236 5.3352 5.3352 6.0653 6.0653 6.3135 6.3249 6.3516 6.3516 6.8683 6.8683 6.8913 6.9013 6.9060 6.9060 7.2388 7.2388 7.2435 7.2441 7.2543 7.2543 7.9821 7.9950 8.0104 8.0104 8.5877 8.6065 8.6065 8.6093 8.7882 8.7882 8.9103 8.9147 8.9205 8.9205 9.0872 9.0872 k = 0.3333 0.5774 0.3511 ( 7356 PWs) bands (ev): 2.2207 2.2207 2.2213 2.2243 3.6330 3.6330 5.2408 5.2408 5.2543 5.2545 5.3720 5.3720 6.0975 6.0975 6.3394 6.3512 6.3788 6.3788 6.8645 6.8645 6.8853 6.8982 6.9055 6.9055 7.2308 7.2308 7.2492 7.2522 7.2580 7.2580 7.9745 7.9876 8.0009 8.0009 8.5240 8.5463 8.5463 8.5468 8.7326 8.7326 8.8502 8.8540 8.8592 8.8592 9.0044 9.0044 k = 0.3333 0.5774 0.3761 ( 7362 PWs) bands (ev): 2.2587 2.2587 2.2591 2.2623 3.6800 3.6800 5.2731 5.2731 5.2866 5.2869 5.4105 5.4105 6.1299 6.1299 6.3650 6.3771 6.4056 6.4056 6.8605 6.8605 6.8790 6.8950 6.9047 6.9047 7.2225 7.2225 7.2547 7.2602 7.2633 7.2633 7.9644 7.9773 7.9881 7.9881 8.4634 8.4867 8.4892 8.4892 8.6778 8.6778 8.7917 8.7945 8.7992 8.7992 8.9215 8.9215 k = 0.3333 0.5774 0.4012 ( 7356 PWs) bands (ev): 2.2989 2.2989 2.2992 2.3025 3.7296 3.7296 5.3065 5.3065 5.3195 5.3205 5.4504 5.4504 6.1622 6.1622 6.3899 6.4021 6.4315 6.4315 6.8561 6.8561 6.8721 6.8912 6.9038 6.9038 7.2158 7.2158 7.2603 7.2683 7.2692 7.2692 7.9514 7.9636 7.9717 7.9717 8.4068 8.4300 8.4360 8.4360 8.6242 8.6242 8.7351 8.7367 8.7408 8.7408 8.8389 8.8389 k = 0.3333 0.5774 0.4263 ( 7344 PWs) bands (ev): 2.3413 2.3413 2.3415 2.3449 3.7815 3.7815 5.3405 5.3405 5.3531 5.3548 5.4915 5.4915 6.1937 6.1937 6.4136 6.4258 6.4560 6.4560 6.8507 6.8507 6.8642 6.8862 6.9027 6.9027 7.2115 7.2115 7.2663 7.2756 7.2756 7.2765 7.9356 7.9463 7.9517 7.9517 8.3549 8.3772 8.3871 8.3871 8.5720 8.5720 8.6808 8.6808 8.6845 8.6845 8.7567 8.7567 k = 0.3333 0.5774 0.4514 ( 7356 PWs) bands (ev): 2.3859 2.3859 2.3860 2.3895 3.8355 3.8355 5.3750 5.3750 5.3869 5.3896 5.5332 5.5332 6.2241 6.2241 6.4357 6.4478 6.4787 6.4787 6.8437 6.8437 6.8547 6.8793 6.9014 6.9014 7.2103 7.2103 7.2730 7.2825 7.2825 7.2849 7.9169 7.9254 7.9283 7.9283 8.3081 8.3287 8.3430 8.3430 8.5216 8.5216 8.6271 8.6289 8.6304 8.6304 8.6753 8.6753 k = 0.3333 0.5774 0.4764 ( 7344 PWs) bands (ev): 2.4325 2.4325 2.4325 2.4361 3.8915 3.8915 5.4096 5.4096 5.4208 5.4245 5.5752 5.5752 6.2530 6.2530 6.4560 6.4679 6.4994 6.4994 6.8347 6.8347 6.8432 6.8698 6.8999 6.8999 7.2126 7.2126 7.2805 7.2901 7.2901 7.2935 7.8957 7.9015 7.9022 7.9022 8.2665 8.2848 8.3035 8.3035 8.4732 8.4732 8.5760 8.5788 8.5788 8.5797 8.5949 8.5949 k = 0.3333 0.5774 0.5015 ( 7350 PWs) bands (ev): 2.4810 2.4811 2.4811 2.4846 3.9493 3.9493 5.4440 5.4440 5.4542 5.4591 5.6168 5.6168 6.2804 6.2804 6.4742 6.4859 6.5176 6.5176 6.8231 6.8231 6.8293 6.8572 6.8982 6.8982 7.2188 7.2188 7.2889 7.2981 7.2981 7.3020 7.8728 7.8746 7.8746 7.8758 8.2298 8.2453 8.2680 8.2680 8.4271 8.4271 8.5154 8.5154 8.5274 8.5301 8.5301 8.5332 k = 0.3333 0.5774 0.5266 ( 7347 PWs) bands (ev): 2.5314 2.5316 2.5316 2.5351 4.0087 4.0087 5.4777 5.4777 5.4868 5.4932 5.6575 5.6575 6.3063 6.3063 6.4901 6.5015 6.5333 6.5333 6.8086 6.8086 6.8125 6.8412 6.8963 6.8963 7.2292 7.2292 7.2980 7.3064 7.3064 7.3100 7.8469 7.8469 7.8492 7.8496 8.1971 8.2100 8.2360 8.2360 8.3834 8.3834 8.4379 8.4379 8.4817 8.4840 8.4840 8.4894 k = 0.3333 0.5774 0.5517 ( 7347 PWs) bands (ev): 2.5836 2.5839 2.5839 2.5873 4.0695 4.0695 5.5103 5.5103 5.5183 5.5261 5.6964 5.6964 6.3311 6.3311 6.5036 6.5146 6.5460 6.5460 6.7912 6.7912 6.7930 6.8217 6.8943 6.8943 7.2438 7.2438 7.3072 7.3142 7.3142 7.3170 7.8207 7.8207 7.8247 7.8261 8.1677 8.1783 8.2067 8.2067 8.3406 8.3406 8.3638 8.3638 8.4390 8.4407 8.4407 8.4484 k = 0.3333 0.5774 0.5767 ( 7353 PWs) bands (ev): 2.6376 2.6379 2.6379 2.6413 4.1315 4.1315 5.5415 5.5415 5.5480 5.5576 5.7326 5.7326 6.3555 6.3555 6.5142 6.5249 6.5554 6.5554 6.7710 6.7714 6.7714 6.7992 6.8922 6.8922 7.2623 7.2623 7.3158 7.3209 7.3209 7.3221 7.7976 7.7976 7.8025 7.8047 8.1409 8.1498 8.1794 8.1794 8.2815 8.2815 8.3110 8.3110 8.3991 8.4003 8.4003 8.4101 k = 0.3333 0.5774 0.6018 ( 7353 PWs) bands (ev): 2.6931 2.6936 2.6936 2.6968 4.1944 4.1944 5.5706 5.5706 5.5755 5.5869 5.7652 5.7652 6.3805 6.3805 6.5215 6.5320 6.5607 6.5607 6.7476 6.7505 6.7505 6.7749 6.8900 6.8900 7.2842 7.2842 7.3228 7.3246 7.3253 7.3253 7.7789 7.7789 7.7846 7.7863 8.1159 8.1241 8.1533 8.1533 8.2104 8.2104 8.2759 8.2759 8.3622 8.3627 8.3627 8.3743 k = 0.3333 0.5774 0.6269 ( 7335 PWs) bands (ev): 2.7503 2.7507 2.7507 2.7539 4.2580 4.2580 5.5970 5.5970 5.6002 5.6135 5.7931 5.7931 6.4071 6.4071 6.5248 6.5350 6.5608 6.5608 6.7242 6.7305 6.7305 6.7505 6.8878 6.8878 7.3089 7.3089 7.3236 7.3264 7.3264 7.3269 7.7655 7.7655 7.7716 7.7719 8.0925 8.1008 8.1239 8.1239 8.1444 8.1444 8.2461 8.2461 8.3278 8.3278 8.3283 8.3411 k = 0.3333 0.5774 0.6520 ( 7347 PWs) bands (ev): 2.8088 2.8093 2.8093 2.8124 4.3221 4.3221 5.6201 5.6201 5.6215 5.6366 5.8156 5.8156 6.4362 6.4362 6.5228 6.5329 6.5543 6.5543 6.7030 6.7140 6.7140 6.7279 6.8857 6.8857 7.3186 7.3228 7.3228 7.3272 7.3364 7.3364 7.7580 7.7580 7.7623 7.7641 8.0652 8.0652 8.0701 8.0793 8.1106 8.1106 8.2204 8.2204 8.2958 8.2958 8.2973 8.3104 k = 0.3333 0.5774 0.6771 ( 7344 PWs) bands (ev): 2.8687 2.8692 2.8692 2.8722 4.3864 4.3864 5.6385 5.6391 5.6391 5.6556 5.8319 5.8319 6.4681 6.4681 6.5145 6.5246 6.5410 6.5410 6.6863 6.7029 6.7029 6.7098 6.8836 6.8836 7.3094 7.3155 7.3155 7.3231 7.3645 7.3645 7.7562 7.7562 7.7580 7.7619 7.9984 7.9984 8.0485 8.0590 8.0873 8.0873 8.1991 8.1991 8.2667 8.2667 8.2694 8.2824 k = 0.3333 0.5774 0.7021 ( 7365 PWs) bands (ev): 2.9297 2.9303 2.9303 2.9331 4.4507 4.4507 5.6506 5.6532 5.6532 5.6694 5.8420 5.8420 6.4977 6.4977 6.4997 6.5100 6.5280 6.5280 6.6756 6.6974 6.6977 6.6977 6.8817 6.8817 7.2963 7.3036 7.3036 7.3142 7.3934 7.3934 7.7588 7.7595 7.7595 7.7643 7.9330 7.9330 8.0272 8.0393 8.0648 8.0648 8.1820 8.1820 8.2412 8.2412 8.2447 8.2574 k = 0.3333 0.5774 0.7272 ( 7365 PWs) bands (ev): 2.9918 2.9924 2.9924 2.9950 4.5148 4.5148 5.6569 5.6616 5.6616 5.6772 5.8459 5.8459 6.4802 6.4890 6.4890 6.4906 6.5537 6.5537 6.6709 6.6910 6.6971 6.6971 6.8801 6.8801 7.2799 7.2880 7.2880 7.3009 7.4222 7.4222 7.7643 7.7669 7.7669 7.7705 7.8696 7.8696 8.0058 8.0192 8.0419 8.0419 8.1690 8.1690 8.2196 8.2196 8.2235 8.2358 k = 0.3333 0.5774 0.7523 ( 7395 PWs) bands (ev): 3.0548 3.0553 3.0553 3.0578 4.5782 4.5782 5.6566 5.6632 5.6632 5.6782 5.8443 5.8443 6.4584 6.4653 6.4653 6.4687 6.5975 6.5975 6.6708 6.6892 6.6998 6.6998 6.8788 6.8788 7.2607 7.2693 7.2693 7.2840 7.4504 7.4504 7.7738 7.7764 7.7764 7.7794 7.8093 7.8093 7.9838 7.9981 8.0180 8.0180 8.1600 8.1600 8.2024 8.2024 8.2060 8.2177 k = 0.3333 0.5774 0.7774 ( 7383 PWs) bands (ev): 3.1185 3.1190 3.1190 3.1213 4.6409 4.6409 5.6493 5.6576 5.6576 5.6716 5.8376 5.8376 6.4372 6.4419 6.4419 6.4469 6.6460 6.6460 6.6740 6.6909 6.7049 6.7049 6.8779 6.8779 7.2396 7.2484 7.2484 7.2641 7.4775 7.4775 7.7473 7.7473 7.7863 7.7901 7.7920 7.7920 7.9611 7.9755 7.9927 7.9927 8.1545 8.1545 8.1900 8.1900 8.1922 8.2033 k = 0.3333 0.5774 0.8024 ( 7353 PWs) bands (ev): 3.1827 3.1832 3.1832 3.1853 4.7026 4.7026 5.6346 5.6442 5.6442 5.6570 5.8268 5.8268 6.4184 6.4213 6.4213 6.4271 6.6796 6.6949 6.6955 6.6955 6.7138 6.7138 6.8775 6.8775 7.2172 7.2259 7.2259 7.2421 7.5032 7.5032 7.6913 7.6913 7.8011 7.8015 7.8049 7.8049 7.9380 7.9512 7.9662 7.9662 8.1520 8.1520 8.1821 8.1825 8.1825 8.1924 k = 0.3333 0.5774 0.8275 ( 7353 PWs) bands (ev): 3.2473 3.2477 3.2477 3.2496 4.7630 4.7630 5.6125 5.6230 5.6230 5.6347 5.8124 5.8124 6.4030 6.4045 6.4045 6.4104 6.6868 6.7006 6.7162 6.7162 6.7551 6.7551 6.8778 6.8778 7.1939 7.2025 7.2025 7.2188 7.5273 7.5273 7.6371 7.6371 7.8122 7.8173 7.8182 7.8182 7.9153 7.9254 7.9392 7.9392 8.1517 8.1517 8.1752 8.1796 8.1796 8.1846 k = 0.3333 0.5774 0.8526 ( 7347 PWs) bands (ev): 3.3118 3.3122 3.3122 3.3140 4.8219 4.8219 5.5836 5.5946 5.5946 5.6049 5.7952 5.7952 6.3914 6.3920 6.3920 6.3974 6.6954 6.7075 6.7254 6.7254 6.8102 6.8102 6.8792 6.8792 7.1704 7.1788 7.1788 7.1948 7.5495 7.5495 7.5856 7.5856 7.8194 7.8293 7.8293 7.8341 7.8957 7.8987 7.9137 7.9137 8.1529 8.1529 8.1711 8.1793 8.1811 8.1811 k = 0.3333 0.5774 0.8777 ( 7344 PWs) bands (ev): 3.3762 3.3765 3.3765 3.3780 4.8791 4.8791 5.5486 5.5597 5.5597 5.5688 5.7757 5.7757 6.3834 6.3834 6.3835 6.3879 6.7051 6.7154 6.7349 6.7349 6.8626 6.8626 6.8858 6.8858 7.1470 7.1551 7.1551 7.1706 7.5357 7.5357 7.5707 7.5707 7.8175 7.8329 7.8329 7.8484 7.8739 7.8847 7.8948 7.8948 8.1554 8.1554 8.1694 8.1762 8.1865 8.1865 k = 0.3333 0.5774 0.9027 ( 7350 PWs) bands (ev): 3.4399 3.4402 3.4402 3.4415 4.9345 4.9345 5.5086 5.5195 5.5195 5.5274 5.7544 5.7544 6.3783 6.3783 6.3786 6.3816 6.7157 6.7241 6.7451 6.7451 6.8783 6.8783 6.9304 6.9304 7.1241 7.1320 7.1320 7.1468 7.4894 7.4894 7.5888 7.5888 7.8034 7.8213 7.8213 7.8371 7.8741 7.8855 7.8906 7.8906 8.1590 8.1590 8.1697 8.1747 8.1951 8.1951 k = 0.3333 0.5774 0.9278 ( 7374 PWs) bands (ev): 3.5027 3.5028 3.5028 3.5040 4.9878 4.9878 5.4649 5.4753 5.4753 5.4822 5.7316 5.7316 6.3759 6.3759 6.3761 6.3778 6.7271 6.7336 6.7560 6.7560 6.8822 6.8822 6.9875 6.9875 7.1019 7.1101 7.1101 7.1236 7.4456 7.4456 7.6046 7.6046 7.7821 7.7985 7.7985 7.8104 7.8892 7.8933 7.8970 7.8970 8.1636 8.1636 8.1714 8.1746 8.2065 8.2065 k = 0.3333 0.5774 0.9529 ( 7362 PWs) bands (ev): 3.5640 3.5640 3.5640 3.5650 5.0390 5.0390 5.4187 5.4286 5.4286 5.4344 5.7076 5.7076 6.3754 6.3755 6.3755 6.3761 6.7390 6.7436 6.7675 6.7675 6.8859 6.8859 7.0419 7.0419 7.0808 7.0925 7.0925 7.1013 7.4047 7.4047 7.6173 7.6173 7.7587 7.7724 7.7724 7.7831 7.9032 7.9044 7.9064 7.9064 8.1691 8.1691 8.1743 8.1757 8.2205 8.2205 k = 0.3333 0.5774 0.9780 ( 7374 PWs) bands (ev): 3.6231 3.6231 3.6231 3.6238 5.0879 5.0879 5.3715 5.3807 5.3807 5.3856 5.6826 5.6826 6.3758 6.3759 6.3766 6.3766 6.7513 6.7540 6.7795 6.7795 6.8901 6.8901 7.0589 7.0589 7.0610 7.0803 7.1132 7.1132 7.3669 7.3669 7.6262 7.6262 7.7351 7.7463 7.7463 7.7566 7.9134 7.9159 7.9159 7.9182 8.1753 8.1753 8.1777 8.1781 8.2373 8.2373 k = 0.3333 0.5774 1.0030 ( 7374 PWs) bands (ev): 3.6793 3.6793 3.6795 3.6799 5.1345 5.1345 5.3246 5.3330 5.3330 5.3370 5.6570 5.6570 6.3765 6.3771 6.3784 6.3784 6.7638 6.7647 6.7919 6.7919 6.8948 6.8948 7.0426 7.0430 7.0430 7.0606 7.1670 7.1670 7.3322 7.3322 7.6305 7.6305 7.7127 7.7217 7.7217 7.7315 7.9231 7.9245 7.9245 7.9303 8.1805 8.1819 8.1819 8.1823 8.2570 8.2570 k = 0.3333 0.5774 1.0281 ( 7371 PWs) bands (ev): 3.7318 3.7318 3.7321 3.7323 5.1785 5.1785 5.2793 5.2870 5.2871 5.2901 5.6308 5.6308 6.3777 6.3786 6.3807 6.3807 6.7754 6.7760 6.8044 6.8044 6.9000 6.9000 7.0259 7.0259 7.0260 7.0425 7.2222 7.2222 7.3009 7.3009 7.6294 7.6294 7.6921 7.6994 7.6994 7.7084 7.9319 7.9319 7.9319 7.9404 8.1839 8.1868 8.1887 8.1887 8.2799 8.2799 k = 0.3333 0.5774 1.0532 ( 7374 PWs) bands (ev): 3.7796 3.7796 3.7799 3.7799 5.2194 5.2194 5.2372 5.2446 5.2446 5.2463 5.6045 5.6045 6.3791 6.3802 6.3830 6.3830 6.7858 6.7876 6.8167 6.8167 6.9054 6.9054 7.0097 7.0097 7.0113 7.0260 7.2708 7.2708 7.2786 7.2786 7.6225 7.6225 7.6738 7.6798 7.6798 7.6876 7.9379 7.9379 7.9395 7.9484 8.1878 8.1912 8.1953 8.1953 8.3059 8.3059 k = 0.3333 0.5774 1.0783 ( 7392 PWs) bands (ev): 3.8214 3.8214 3.8217 3.8218 5.1998 5.2055 5.2055 5.2072 5.2587 5.2587 5.5783 5.5783 6.3806 6.3816 6.3852 6.3852 6.7955 6.7982 6.8284 6.8284 6.9107 6.9107 6.9952 6.9952 6.9988 7.0115 7.2493 7.2493 7.3283 7.3283 7.6103 7.6103 7.6584 7.6630 7.6630 7.6696 7.9427 7.9427 7.9461 7.9543 8.1917 8.1951 8.2013 8.2013 8.3348 8.3348 k = 0.3333 0.5774 1.1033 ( 7392 PWs) bands (ev): 3.8560 3.8560 3.8562 3.8564 5.1687 5.1736 5.1736 5.1743 5.2933 5.2933 5.5530 5.5530 6.3819 6.3828 6.3870 6.3870 6.8042 6.8071 6.8390 6.8390 6.9157 6.9157 6.9827 6.9827 6.9889 6.9991 7.2303 7.2303 7.3771 7.3771 7.5934 7.5934 7.6463 7.6485 7.6485 7.6548 7.9462 7.9462 7.9514 7.9583 8.1954 8.1984 8.2063 8.2063 8.3653 8.3653 k = 0.3333 0.5774 1.1284 ( 7389 PWs) bands (ev): 3.8819 3.8819 3.8821 3.8823 5.1454 5.1492 5.1494 5.1494 5.3228 5.3228 5.5300 5.5300 6.3830 6.3836 6.3884 6.3884 6.8114 6.8138 6.8478 6.8478 6.9197 6.9197 6.9727 6.9727 6.9820 6.9892 7.2161 7.2161 7.4221 7.4221 7.5724 7.5724 7.6370 7.6370 7.6378 7.6436 7.9487 7.9487 7.9557 7.9606 8.1985 8.2007 8.2102 8.2102 8.3952 8.3952 k = 0.3333 0.5774 1.1535 ( 7392 PWs) bands (ev): 3.8981 3.8981 3.8983 3.8984 5.1312 5.1331 5.1342 5.1342 5.3442 5.3442 5.5126 5.5126 6.3838 6.3841 6.3892 6.3892 6.8163 6.8177 6.8537 6.8537 6.9225 6.9225 6.9661 6.9661 6.9784 6.9822 7.2073 7.2073 7.4610 7.4610 7.5484 7.5484 7.6296 7.6296 7.6332 7.6361 7.9501 7.9501 7.9588 7.9613 8.2007 8.2019 8.2126 8.2126 8.4193 8.4193 k = 0.3333 0.5774 1.1786 ( 7410 PWs) bands (ev): 3.9035 3.9035 3.9038 3.9038 5.1270 5.1270 5.1291 5.1291 5.3524 5.3524 5.5058 5.5058 6.3841 6.3841 6.3895 6.3895 6.8185 6.8185 6.8558 6.8558 6.9234 6.9234 6.9638 6.9638 6.9785 6.9785 7.2044 7.2044 7.4819 7.4819 7.5324 7.5324 7.6270 7.6270 7.6326 7.6326 7.9506 7.9506 7.9607 7.9607 8.2019 8.2019 8.2134 8.2134 8.4291 8.4291 Writing output data file Zr6Al2Fe.save init_run : 4.73s CPU 13.38s WALL ( 1 calls) electrons : 1705.48s CPU 1725.43s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.36s CPU 1.25s WALL ( 1 calls) Called by electrons: c_bands : 1705.46s CPU 1725.02s WALL ( 1 calls) v_of_rho : 0.20s CPU 0.75s WALL ( 1 calls) v_h : 0.12s CPU 0.13s WALL ( 1 calls) v_xc : 0.08s CPU 0.35s WALL ( 1 calls) newd : 0.33s CPU 0.53s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.20s WALL ( 278 calls) cegterg : 1578.93s CPU 1593.98s WALL ( 1334 calls) Called by sum_band: Called by *egterg: h_psi : 929.83s CPU 951.73s WALL ( 26373 calls) s_psi : 78.96s CPU 79.28s WALL ( 26373 calls) g_psi : 2.24s CPU 2.29s WALL ( 24761 calls) cdiaghg : 384.04s CPU 379.33s WALL ( 25039 calls) cegterg:over : 127.12s CPU 120.03s WALL ( 24761 calls) cegterg:upda : 36.89s CPU 44.92s WALL ( 24761 calls) cegterg:last : 29.48s CPU 31.21s WALL ( 4149 calls) Called by h_psi: h_psi:vloc : 733.72s CPU 749.92s WALL ( 26373 calls) h_psi:vnl : 195.08s CPU 199.21s WALL ( 26373 calls) add_vuspsi : 71.84s CPU 81.54s WALL ( 26373 calls) General routines calbec : 123.13s CPU 117.46s WALL ( 26373 calls) fft : 0.13s CPU 1.08s WALL ( 19 calls) ffts : 0.02s CPU 0.07s WALL ( 4 calls) fftw : 699.03s CPU 713.98s WALL ( 2353292 calls) interpolate : 0.03s CPU 0.09s WALL ( 4 calls) davcio : 0.03s CPU 2.90s WALL ( 556 calls) Parallel routines fft_scatter : 431.97s CPU 438.76s WALL ( 2353315 calls) PWSCF : 29m27.12s CPU 33m 0.31s WALL This run was terminated on: 18:47:23 11Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=