Program PWSCF v.5.1.1 starts on 4Nov2015 at 18:12:31 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: ./Zr6Al2Ni.save/ file Ni.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 75 64 18 1561 1212 192 Max 76 65 20 1564 1221 193 Sum 3643 3091 913 74989 58439 9243 bravais-lattice index = 14 lattice parameter (alat) = 14.9666 a.u. unit-cell volume = 1224.4018 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 236.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 14.966630 celldm(2)= 1.000000 celldm(3)= 0.421717 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 0.421717 ) 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 2.371257 ) 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 Ni read from file: /home/autes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 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) Ni 10.00 58.69340 Ni( 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= 281 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035587 k( 2) = ( 0.0217391 0.0125511 -0.0000000), wk = 0.0035587 k( 3) = ( 0.0434783 0.0251022 -0.0000000), wk = 0.0035587 k( 4) = ( 0.0652174 0.0376533 -0.0000000), wk = 0.0035587 k( 5) = ( 0.0869565 0.0502044 -0.0000000), wk = 0.0035587 k( 6) = ( 0.1086957 0.0627555 -0.0000000), wk = 0.0035587 k( 7) = ( 0.1304348 0.0753066 -0.0000000), wk = 0.0035587 k( 8) = ( 0.1521739 0.0878576 -0.0000000), wk = 0.0035587 k( 9) = ( 0.1739130 0.1004087 -0.0000000), wk = 0.0035587 k( 10) = ( 0.1956522 0.1129598 -0.0000000), wk = 0.0035587 k( 11) = ( 0.2173913 0.1255109 -0.0000000), wk = 0.0035587 k( 12) = ( 0.2391304 0.1380620 -0.0000000), wk = 0.0035587 k( 13) = ( 0.2608696 0.1506131 -0.0000000), wk = 0.0035587 k( 14) = ( 0.2826087 0.1631642 -0.0000000), wk = 0.0035587 k( 15) = ( 0.3043478 0.1757153 -0.0000000), wk = 0.0035587 k( 16) = ( 0.3260870 0.1882664 -0.0000000), wk = 0.0035587 k( 17) = ( 0.3478261 0.2008175 -0.0000000), wk = 0.0035587 k( 18) = ( 0.3695652 0.2133686 -0.0000000), wk = 0.0035587 k( 19) = ( 0.3913044 0.2259197 -0.0000000), wk = 0.0035587 k( 20) = ( 0.4130435 0.2384708 -0.0000000), wk = 0.0035587 k( 21) = ( 0.4347826 0.2510219 -0.0000000), wk = 0.0035587 k( 22) = ( 0.4565217 0.2635729 -0.0000000), wk = 0.0035587 k( 23) = ( 0.4782609 0.2761240 -0.0000000), wk = 0.0035587 k( 24) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0035587 k( 25) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0035587 k( 26) = ( 0.4880952 0.3092948 -0.0000000), wk = 0.0035587 k( 27) = ( 0.4761905 0.3299144 -0.0000000), wk = 0.0035587 k( 28) = ( 0.4642857 0.3505341 -0.0000000), wk = 0.0035587 k( 29) = ( 0.4523810 0.3711537 -0.0000000), wk = 0.0035587 k( 30) = ( 0.4404762 0.3917734 -0.0000000), wk = 0.0035587 k( 31) = ( 0.4285714 0.4123930 -0.0000000), wk = 0.0035587 k( 32) = ( 0.4166667 0.4330127 -0.0000000), wk = 0.0035587 k( 33) = ( 0.4047619 0.4536324 -0.0000000), wk = 0.0035587 k( 34) = ( 0.3928571 0.4742520 -0.0000000), wk = 0.0035587 k( 35) = ( 0.3809524 0.4948717 -0.0000000), wk = 0.0035587 k( 36) = ( 0.3690476 0.5154913 -0.0000000), wk = 0.0035587 k( 37) = ( 0.3571429 0.5361110 -0.0000000), wk = 0.0035587 k( 38) = ( 0.3452381 0.5567306 -0.0000000), wk = 0.0035587 k( 39) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0035587 k( 40) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0035587 k( 41) = ( 0.3209877 0.5559669 -0.0000000), wk = 0.0035587 k( 42) = ( 0.3086420 0.5345836 -0.0000000), wk = 0.0035587 k( 43) = ( 0.2962963 0.5132002 -0.0000000), wk = 0.0035587 k( 44) = ( 0.2839506 0.4918169 -0.0000000), wk = 0.0035587 k( 45) = ( 0.2716049 0.4704336 -0.0000000), wk = 0.0035587 k( 46) = ( 0.2592593 0.4490502 -0.0000000), wk = 0.0035587 k( 47) = ( 0.2469136 0.4276669 -0.0000000), wk = 0.0035587 k( 48) = ( 0.2345679 0.4062835 -0.0000000), wk = 0.0035587 k( 49) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0035587 k( 50) = ( 0.2098765 0.3635168 -0.0000000), wk = 0.0035587 k( 51) = ( 0.1975309 0.3421335 -0.0000000), wk = 0.0035587 k( 52) = ( 0.1851852 0.3207502 -0.0000000), wk = 0.0035587 k( 53) = ( 0.1728395 0.2993668 -0.0000000), wk = 0.0035587 k( 54) = ( 0.1604938 0.2779835 -0.0000000), wk = 0.0035587 k( 55) = ( 0.1481482 0.2566001 -0.0000000), wk = 0.0035587 k( 56) = ( 0.1358025 0.2352168 -0.0000000), wk = 0.0035587 k( 57) = ( 0.1234568 0.2138334 -0.0000000), wk = 0.0035587 k( 58) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0035587 k( 59) = ( 0.0987654 0.1710667 -0.0000000), wk = 0.0035587 k( 60) = ( 0.0864198 0.1496834 -0.0000000), wk = 0.0035587 k( 61) = ( 0.0740741 0.1283001 -0.0000000), wk = 0.0035587 k( 62) = ( 0.0617284 0.1069167 -0.0000000), wk = 0.0035587 k( 63) = ( 0.0493827 0.0855334 -0.0000000), wk = 0.0035587 k( 64) = ( 0.0370370 0.0641500 -0.0000000), wk = 0.0035587 k( 65) = ( 0.0246914 0.0427667 -0.0000000), wk = 0.0035587 k( 66) = ( 0.0123457 0.0213833 -0.0000000), wk = 0.0035587 k( 67) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035587 k( 68) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035587 k( 69) = ( 0.0000000 0.0000000 0.0247006), wk = 0.0035587 k( 70) = ( 0.0000000 0.0000000 0.0494012), wk = 0.0035587 k( 71) = ( 0.0000000 0.0000000 0.0741018), wk = 0.0035587 k( 72) = ( 0.0000000 0.0000000 0.0988024), wk = 0.0035587 k( 73) = ( 0.0000000 0.0000000 0.1235030), wk = 0.0035587 k( 74) = ( 0.0000000 0.0000000 0.1482036), wk = 0.0035587 k( 75) = ( 0.0000000 0.0000000 0.1729042), wk = 0.0035587 k( 76) = ( 0.0000000 0.0000000 0.1976048), wk = 0.0035587 k( 77) = ( 0.0000000 0.0000000 0.2223054), wk = 0.0035587 k( 78) = ( 0.0000000 0.0000000 0.2470060), wk = 0.0035587 k( 79) = ( 0.0000000 0.0000000 0.2717066), wk = 0.0035587 k( 80) = ( 0.0000000 0.0000000 0.2964072), wk = 0.0035587 k( 81) = ( 0.0000000 0.0000000 0.3211078), wk = 0.0035587 k( 82) = ( 0.0000000 0.0000000 0.3458084), wk = 0.0035587 k( 83) = ( 0.0000000 0.0000000 0.3705090), wk = 0.0035587 k( 84) = ( 0.0000000 0.0000000 0.3952096), wk = 0.0035587 k( 85) = ( 0.0000000 0.0000000 0.4199102), wk = 0.0035587 k( 86) = ( 0.0000000 0.0000000 0.4446108), wk = 0.0035587 k( 87) = ( 0.0000000 0.0000000 0.4693114), wk = 0.0035587 k( 88) = ( 0.0000000 0.0000000 0.4940120), wk = 0.0035587 k( 89) = ( 0.0000000 0.0000000 0.5187126), wk = 0.0035587 k( 90) = ( 0.0000000 0.0000000 0.5434132), wk = 0.0035587 k( 91) = ( 0.0000000 0.0000000 0.5681138), wk = 0.0035587 k( 92) = ( 0.0000000 0.0000000 0.5928144), wk = 0.0035587 k( 93) = ( 0.0000000 0.0000000 0.6175150), wk = 0.0035587 k( 94) = ( 0.0000000 0.0000000 0.6422156), wk = 0.0035587 k( 95) = ( 0.0000000 0.0000000 0.6669162), wk = 0.0035587 k( 96) = ( 0.0000000 0.0000000 0.6916168), wk = 0.0035587 k( 97) = ( 0.0000000 0.0000000 0.7163174), wk = 0.0035587 k( 98) = ( 0.0000000 0.0000000 0.7410180), wk = 0.0035587 k( 99) = ( 0.0000000 0.0000000 0.7657186), wk = 0.0035587 k( 100) = ( 0.0000000 0.0000000 0.7904192), wk = 0.0035587 k( 101) = ( 0.0000000 0.0000000 0.8151198), wk = 0.0035587 k( 102) = ( 0.0000000 0.0000000 0.8398204), wk = 0.0035587 k( 103) = ( 0.0000000 0.0000000 0.8645210), wk = 0.0035587 k( 104) = ( 0.0000000 0.0000000 0.8892216), wk = 0.0035587 k( 105) = ( 0.0000000 0.0000000 0.9139222), wk = 0.0035587 k( 106) = ( 0.0000000 0.0000000 0.9386227), wk = 0.0035587 k( 107) = ( 0.0000000 0.0000000 0.9633234), wk = 0.0035587 k( 108) = ( 0.0000000 0.0000000 0.9880240), wk = 0.0035587 k( 109) = ( 0.0000000 0.0000000 1.0127245), wk = 0.0035587 k( 110) = ( 0.0000000 0.0000000 1.0374251), wk = 0.0035587 k( 111) = ( 0.0000000 0.0000000 1.0621258), wk = 0.0035587 k( 112) = ( 0.0000000 0.0000000 1.0868263), wk = 0.0035587 k( 113) = ( 0.0000000 0.0000000 1.1115269), wk = 0.0035587 k( 114) = ( 0.0000000 0.0000000 1.1362276), wk = 0.0035587 k( 115) = ( 0.0000000 0.0000000 1.1609281), wk = 0.0035587 k( 116) = ( 0.0000000 0.0000000 1.1856287), wk = 0.0035587 k( 117) = ( 0.0000000 0.0000000 1.1856287), wk = 0.0035587 k( 118) = ( 0.0217391 0.0125511 1.1856287), wk = 0.0035587 k( 119) = ( 0.0434783 0.0251022 1.1856287), wk = 0.0035587 k( 120) = ( 0.0652174 0.0376533 1.1856287), wk = 0.0035587 k( 121) = ( 0.0869565 0.0502044 1.1856287), wk = 0.0035587 k( 122) = ( 0.1086957 0.0627555 1.1856287), wk = 0.0035587 k( 123) = ( 0.1304348 0.0753066 1.1856287), wk = 0.0035587 k( 124) = ( 0.1521739 0.0878576 1.1856287), wk = 0.0035587 k( 125) = ( 0.1739130 0.1004087 1.1856287), wk = 0.0035587 k( 126) = ( 0.1956522 0.1129598 1.1856287), wk = 0.0035587 k( 127) = ( 0.2173913 0.1255109 1.1856287), wk = 0.0035587 k( 128) = ( 0.2391304 0.1380620 1.1856287), wk = 0.0035587 k( 129) = ( 0.2608696 0.1506131 1.1856287), wk = 0.0035587 k( 130) = ( 0.2826087 0.1631642 1.1856287), wk = 0.0035587 k( 131) = ( 0.3043478 0.1757153 1.1856287), wk = 0.0035587 k( 132) = ( 0.3260870 0.1882664 1.1856287), wk = 0.0035587 k( 133) = ( 0.3478261 0.2008175 1.1856287), wk = 0.0035587 k( 134) = ( 0.3695652 0.2133686 1.1856287), wk = 0.0035587 k( 135) = ( 0.3913044 0.2259197 1.1856287), wk = 0.0035587 k( 136) = ( 0.4130435 0.2384708 1.1856287), wk = 0.0035587 k( 137) = ( 0.4347826 0.2510219 1.1856287), wk = 0.0035587 k( 138) = ( 0.4565217 0.2635729 1.1856287), wk = 0.0035587 k( 139) = ( 0.4782609 0.2761240 1.1856287), wk = 0.0035587 k( 140) = ( 0.5000000 0.2886751 1.1856287), wk = 0.0035587 k( 141) = ( 0.5000000 0.2886751 1.1856287), wk = 0.0035587 k( 142) = ( 0.4880952 0.3092948 1.1856287), wk = 0.0035587 k( 143) = ( 0.4761905 0.3299144 1.1856287), wk = 0.0035587 k( 144) = ( 0.4642857 0.3505341 1.1856287), wk = 0.0035587 k( 145) = ( 0.4523810 0.3711537 1.1856287), wk = 0.0035587 k( 146) = ( 0.4404762 0.3917734 1.1856287), wk = 0.0035587 k( 147) = ( 0.4285714 0.4123930 1.1856287), wk = 0.0035587 k( 148) = ( 0.4166667 0.4330127 1.1856287), wk = 0.0035587 k( 149) = ( 0.4047619 0.4536324 1.1856287), wk = 0.0035587 k( 150) = ( 0.3928571 0.4742520 1.1856287), wk = 0.0035587 k( 151) = ( 0.3809524 0.4948717 1.1856287), wk = 0.0035587 k( 152) = ( 0.3690476 0.5154913 1.1856287), wk = 0.0035587 k( 153) = ( 0.3571429 0.5361110 1.1856287), wk = 0.0035587 k( 154) = ( 0.3452381 0.5567306 1.1856287), wk = 0.0035587 k( 155) = ( 0.3333333 0.5773503 1.1856287), wk = 0.0035587 k( 156) = ( 0.3333333 0.5773503 1.1856287), wk = 0.0035587 k( 157) = ( 0.3209877 0.5559669 1.1856287), wk = 0.0035587 k( 158) = ( 0.3086420 0.5345836 1.1856287), wk = 0.0035587 k( 159) = ( 0.2962963 0.5132002 1.1856287), wk = 0.0035587 k( 160) = ( 0.2839506 0.4918169 1.1856287), wk = 0.0035587 k( 161) = ( 0.2716049 0.4704336 1.1856287), wk = 0.0035587 k( 162) = ( 0.2592593 0.4490502 1.1856287), wk = 0.0035587 k( 163) = ( 0.2469136 0.4276669 1.1856287), wk = 0.0035587 k( 164) = ( 0.2345679 0.4062835 1.1856287), wk = 0.0035587 k( 165) = ( 0.2222222 0.3849002 1.1856287), wk = 0.0035587 k( 166) = ( 0.2098765 0.3635168 1.1856287), wk = 0.0035587 k( 167) = ( 0.1975309 0.3421335 1.1856287), wk = 0.0035587 k( 168) = ( 0.1851852 0.3207502 1.1856287), wk = 0.0035587 k( 169) = ( 0.1728395 0.2993668 1.1856287), wk = 0.0035587 k( 170) = ( 0.1604938 0.2779835 1.1856287), wk = 0.0035587 k( 171) = ( 0.1481482 0.2566001 1.1856287), wk = 0.0035587 k( 172) = ( 0.1358025 0.2352168 1.1856287), wk = 0.0035587 k( 173) = ( 0.1234568 0.2138334 1.1856287), wk = 0.0035587 k( 174) = ( 0.1111111 0.1924501 1.1856287), wk = 0.0035587 k( 175) = ( 0.0987654 0.1710667 1.1856287), wk = 0.0035587 k( 176) = ( 0.0864198 0.1496834 1.1856287), wk = 0.0035587 k( 177) = ( 0.0740741 0.1283001 1.1856287), wk = 0.0035587 k( 178) = ( 0.0617284 0.1069167 1.1856287), wk = 0.0035587 k( 179) = ( 0.0493827 0.0855334 1.1856287), wk = 0.0035587 k( 180) = ( 0.0370370 0.0641500 1.1856287), wk = 0.0035587 k( 181) = ( 0.0246914 0.0427667 1.1856287), wk = 0.0035587 k( 182) = ( 0.0123457 0.0213833 1.1856287), wk = 0.0035587 k( 183) = ( 0.0000000 0.0000000 1.1856287), wk = 0.0035587 k( 184) = ( 0.5000000 0.2886751 1.1856287), wk = 0.0035587 k( 185) = ( 0.5000000 0.2886751 1.1609281), wk = 0.0035587 k( 186) = ( 0.5000000 0.2886751 1.1362276), wk = 0.0035587 k( 187) = ( 0.5000000 0.2886751 1.1115269), wk = 0.0035587 k( 188) = ( 0.5000000 0.2886751 1.0868263), wk = 0.0035587 k( 189) = ( 0.5000000 0.2886751 1.0621258), wk = 0.0035587 k( 190) = ( 0.5000000 0.2886751 1.0374251), wk = 0.0035587 k( 191) = ( 0.5000000 0.2886751 1.0127245), wk = 0.0035587 k( 192) = ( 0.5000000 0.2886751 0.9880240), wk = 0.0035587 k( 193) = ( 0.5000000 0.2886751 0.9633234), wk = 0.0035587 k( 194) = ( 0.5000000 0.2886751 0.9386227), wk = 0.0035587 k( 195) = ( 0.5000000 0.2886751 0.9139222), wk = 0.0035587 k( 196) = ( 0.5000000 0.2886751 0.8892216), wk = 0.0035587 k( 197) = ( 0.5000000 0.2886751 0.8645210), wk = 0.0035587 k( 198) = ( 0.5000000 0.2886751 0.8398204), wk = 0.0035587 k( 199) = ( 0.5000000 0.2886751 0.8151198), wk = 0.0035587 k( 200) = ( 0.5000000 0.2886751 0.7904192), wk = 0.0035587 k( 201) = ( 0.5000000 0.2886751 0.7657186), wk = 0.0035587 k( 202) = ( 0.5000000 0.2886751 0.7410180), wk = 0.0035587 k( 203) = ( 0.5000000 0.2886751 0.7163174), wk = 0.0035587 k( 204) = ( 0.5000000 0.2886751 0.6916168), wk = 0.0035587 k( 205) = ( 0.5000000 0.2886751 0.6669162), wk = 0.0035587 k( 206) = ( 0.5000000 0.2886751 0.6422156), wk = 0.0035587 k( 207) = ( 0.5000000 0.2886751 0.6175150), wk = 0.0035587 k( 208) = ( 0.5000000 0.2886751 0.5928144), wk = 0.0035587 k( 209) = ( 0.5000000 0.2886751 0.5681138), wk = 0.0035587 k( 210) = ( 0.5000000 0.2886751 0.5434132), wk = 0.0035587 k( 211) = ( 0.5000000 0.2886751 0.5187126), wk = 0.0035587 k( 212) = ( 0.5000000 0.2886751 0.4940120), wk = 0.0035587 k( 213) = ( 0.5000000 0.2886751 0.4693114), wk = 0.0035587 k( 214) = ( 0.5000000 0.2886751 0.4446108), wk = 0.0035587 k( 215) = ( 0.5000000 0.2886751 0.4199102), wk = 0.0035587 k( 216) = ( 0.5000000 0.2886751 0.3952096), wk = 0.0035587 k( 217) = ( 0.5000000 0.2886751 0.3705090), wk = 0.0035587 k( 218) = ( 0.5000000 0.2886751 0.3458084), wk = 0.0035587 k( 219) = ( 0.5000000 0.2886751 0.3211078), wk = 0.0035587 k( 220) = ( 0.5000000 0.2886751 0.2964072), wk = 0.0035587 k( 221) = ( 0.5000000 0.2886751 0.2717066), wk = 0.0035587 k( 222) = ( 0.5000000 0.2886751 0.2470060), wk = 0.0035587 k( 223) = ( 0.5000000 0.2886751 0.2223054), wk = 0.0035587 k( 224) = ( 0.5000000 0.2886751 0.1976048), wk = 0.0035587 k( 225) = ( 0.5000000 0.2886751 0.1729042), wk = 0.0035587 k( 226) = ( 0.5000000 0.2886751 0.1482036), wk = 0.0035587 k( 227) = ( 0.5000000 0.2886751 0.1235030), wk = 0.0035587 k( 228) = ( 0.5000000 0.2886751 0.0988024), wk = 0.0035587 k( 229) = ( 0.5000000 0.2886751 0.0741018), wk = 0.0035587 k( 230) = ( 0.5000000 0.2886751 0.0494012), wk = 0.0035587 k( 231) = ( 0.5000000 0.2886751 0.0247006), wk = 0.0035587 k( 232) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0035587 k( 233) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0035587 k( 234) = ( 0.3333333 0.5773503 0.0247006), wk = 0.0035587 k( 235) = ( 0.3333333 0.5773503 0.0494012), wk = 0.0035587 k( 236) = ( 0.3333333 0.5773503 0.0741018), wk = 0.0035587 k( 237) = ( 0.3333333 0.5773503 0.0988024), wk = 0.0035587 k( 238) = ( 0.3333333 0.5773503 0.1235030), wk = 0.0035587 k( 239) = ( 0.3333333 0.5773503 0.1482036), wk = 0.0035587 k( 240) = ( 0.3333333 0.5773503 0.1729042), wk = 0.0035587 k( 241) = ( 0.3333333 0.5773503 0.1976048), wk = 0.0035587 k( 242) = ( 0.3333333 0.5773503 0.2223054), wk = 0.0035587 k( 243) = ( 0.3333333 0.5773503 0.2470060), wk = 0.0035587 k( 244) = ( 0.3333333 0.5773503 0.2717066), wk = 0.0035587 k( 245) = ( 0.3333333 0.5773503 0.2964072), wk = 0.0035587 k( 246) = ( 0.3333333 0.5773503 0.3211078), wk = 0.0035587 k( 247) = ( 0.3333333 0.5773503 0.3458084), wk = 0.0035587 k( 248) = ( 0.3333333 0.5773503 0.3705090), wk = 0.0035587 k( 249) = ( 0.3333333 0.5773503 0.3952096), wk = 0.0035587 k( 250) = ( 0.3333333 0.5773503 0.4199102), wk = 0.0035587 k( 251) = ( 0.3333333 0.5773503 0.4446108), wk = 0.0035587 k( 252) = ( 0.3333333 0.5773503 0.4693114), wk = 0.0035587 k( 253) = ( 0.3333333 0.5773503 0.4940120), wk = 0.0035587 k( 254) = ( 0.3333333 0.5773503 0.5187126), wk = 0.0035587 k( 255) = ( 0.3333333 0.5773503 0.5434132), wk = 0.0035587 k( 256) = ( 0.3333333 0.5773503 0.5681138), wk = 0.0035587 k( 257) = ( 0.3333333 0.5773503 0.5928144), wk = 0.0035587 k( 258) = ( 0.3333333 0.5773503 0.6175150), wk = 0.0035587 k( 259) = ( 0.3333333 0.5773503 0.6422156), wk = 0.0035587 k( 260) = ( 0.3333333 0.5773503 0.6669162), wk = 0.0035587 k( 261) = ( 0.3333333 0.5773503 0.6916168), wk = 0.0035587 k( 262) = ( 0.3333333 0.5773503 0.7163174), wk = 0.0035587 k( 263) = ( 0.3333333 0.5773503 0.7410180), wk = 0.0035587 k( 264) = ( 0.3333333 0.5773503 0.7657186), wk = 0.0035587 k( 265) = ( 0.3333333 0.5773503 0.7904192), wk = 0.0035587 k( 266) = ( 0.3333333 0.5773503 0.8151198), wk = 0.0035587 k( 267) = ( 0.3333333 0.5773503 0.8398204), wk = 0.0035587 k( 268) = ( 0.3333333 0.5773503 0.8645210), wk = 0.0035587 k( 269) = ( 0.3333333 0.5773503 0.8892216), wk = 0.0035587 k( 270) = ( 0.3333333 0.5773503 0.9139222), wk = 0.0035587 k( 271) = ( 0.3333333 0.5773503 0.9386227), wk = 0.0035587 k( 272) = ( 0.3333333 0.5773503 0.9633234), wk = 0.0035587 k( 273) = ( 0.3333333 0.5773503 0.9880240), wk = 0.0035587 k( 274) = ( 0.3333333 0.5773503 1.0127245), wk = 0.0035587 k( 275) = ( 0.3333333 0.5773503 1.0374251), wk = 0.0035587 k( 276) = ( 0.3333333 0.5773503 1.0621258), wk = 0.0035587 k( 277) = ( 0.3333333 0.5773503 1.0868263), wk = 0.0035587 k( 278) = ( 0.3333333 0.5773503 1.1115269), wk = 0.0035587 k( 279) = ( 0.3333333 0.5773503 1.1362276), wk = 0.0035587 k( 280) = ( 0.3333333 0.5773503 1.1609281), wk = 0.0035587 k( 281) = ( 0.3333333 0.5773503 1.1856287), wk = 0.0035587 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035587 k( 2) = ( 0.0217391 0.0000000 0.0000000), wk = 0.0035587 k( 3) = ( 0.0434783 0.0000000 0.0000000), wk = 0.0035587 k( 4) = ( 0.0652174 0.0000000 0.0000000), wk = 0.0035587 k( 5) = ( 0.0869565 0.0000000 0.0000000), wk = 0.0035587 k( 6) = ( 0.1086957 0.0000000 0.0000000), wk = 0.0035587 k( 7) = ( 0.1304348 0.0000000 0.0000000), wk = 0.0035587 k( 8) = ( 0.1521739 0.0000000 0.0000000), wk = 0.0035587 k( 9) = ( 0.1739130 0.0000000 0.0000000), wk = 0.0035587 k( 10) = ( 0.1956522 0.0000000 0.0000000), wk = 0.0035587 k( 11) = ( 0.2173913 0.0000000 0.0000000), wk = 0.0035587 k( 12) = ( 0.2391304 0.0000000 0.0000000), wk = 0.0035587 k( 13) = ( 0.2608696 0.0000000 0.0000000), wk = 0.0035587 k( 14) = ( 0.2826087 0.0000000 0.0000000), wk = 0.0035587 k( 15) = ( 0.3043478 0.0000000 0.0000000), wk = 0.0035587 k( 16) = ( 0.3260870 0.0000000 0.0000000), wk = 0.0035587 k( 17) = ( 0.3478261 0.0000000 0.0000000), wk = 0.0035587 k( 18) = ( 0.3695652 0.0000000 0.0000000), wk = 0.0035587 k( 19) = ( 0.3913044 0.0000000 0.0000000), wk = 0.0035587 k( 20) = ( 0.4130435 0.0000000 0.0000000), wk = 0.0035587 k( 21) = ( 0.4347826 0.0000000 0.0000000), wk = 0.0035587 k( 22) = ( 0.4565217 0.0000000 0.0000000), wk = 0.0035587 k( 23) = ( 0.4782609 0.0000000 0.0000000), wk = 0.0035587 k( 24) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0035587 k( 25) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0035587 k( 26) = ( 0.4880952 0.0238095 0.0000000), wk = 0.0035587 k( 27) = ( 0.4761905 0.0476191 0.0000000), wk = 0.0035587 k( 28) = ( 0.4642857 0.0714286 0.0000000), wk = 0.0035587 k( 29) = ( 0.4523810 0.0952381 0.0000000), wk = 0.0035587 k( 30) = ( 0.4404762 0.1190476 0.0000000), wk = 0.0035587 k( 31) = ( 0.4285714 0.1428571 0.0000000), wk = 0.0035587 k( 32) = ( 0.4166667 0.1666667 0.0000000), wk = 0.0035587 k( 33) = ( 0.4047619 0.1904762 0.0000000), wk = 0.0035587 k( 34) = ( 0.3928571 0.2142857 0.0000000), wk = 0.0035587 k( 35) = ( 0.3809524 0.2380952 0.0000000), wk = 0.0035587 k( 36) = ( 0.3690476 0.2619048 0.0000000), wk = 0.0035587 k( 37) = ( 0.3571429 0.2857143 0.0000000), wk = 0.0035587 k( 38) = ( 0.3452381 0.3095238 0.0000000), wk = 0.0035587 k( 39) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0035587 k( 40) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0035587 k( 41) = ( 0.3209877 0.3209877 0.0000000), wk = 0.0035587 k( 42) = ( 0.3086420 0.3086420 0.0000000), wk = 0.0035587 k( 43) = ( 0.2962963 0.2962963 0.0000000), wk = 0.0035587 k( 44) = ( 0.2839506 0.2839506 0.0000000), wk = 0.0035587 k( 45) = ( 0.2716049 0.2716049 0.0000000), wk = 0.0035587 k( 46) = ( 0.2592593 0.2592593 0.0000000), wk = 0.0035587 k( 47) = ( 0.2469136 0.2469136 -0.0000000), wk = 0.0035587 k( 48) = ( 0.2345679 0.2345679 0.0000000), wk = 0.0035587 k( 49) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0035587 k( 50) = ( 0.2098765 0.2098765 0.0000000), wk = 0.0035587 k( 51) = ( 0.1975309 0.1975309 0.0000000), wk = 0.0035587 k( 52) = ( 0.1851852 0.1851852 -0.0000000), wk = 0.0035587 k( 53) = ( 0.1728395 0.1728395 0.0000000), wk = 0.0035587 k( 54) = ( 0.1604938 0.1604938 0.0000000), wk = 0.0035587 k( 55) = ( 0.1481482 0.1481482 0.0000000), wk = 0.0035587 k( 56) = ( 0.1358025 0.1358025 0.0000000), wk = 0.0035587 k( 57) = ( 0.1234568 0.1234568 -0.0000000), wk = 0.0035587 k( 58) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0035587 k( 59) = ( 0.0987654 0.0987654 0.0000000), wk = 0.0035587 k( 60) = ( 0.0864198 0.0864198 0.0000000), wk = 0.0035587 k( 61) = ( 0.0740741 0.0740741 0.0000000), wk = 0.0035587 k( 62) = ( 0.0617284 0.0617284 0.0000000), wk = 0.0035587 k( 63) = ( 0.0493827 0.0493827 0.0000000), wk = 0.0035587 k( 64) = ( 0.0370370 0.0370370 0.0000000), wk = 0.0035587 k( 65) = ( 0.0246914 0.0246914 0.0000000), wk = 0.0035587 k( 66) = ( 0.0123457 0.0123457 0.0000000), wk = 0.0035587 k( 67) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035587 k( 68) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035587 k( 69) = ( 0.0000000 0.0000000 0.0104167), wk = 0.0035587 k( 70) = ( 0.0000000 0.0000000 0.0208333), wk = 0.0035587 k( 71) = ( 0.0000000 0.0000000 0.0312500), wk = 0.0035587 k( 72) = ( 0.0000000 0.0000000 0.0416667), wk = 0.0035587 k( 73) = ( 0.0000000 0.0000000 0.0520833), wk = 0.0035587 k( 74) = ( 0.0000000 0.0000000 0.0625000), wk = 0.0035587 k( 75) = ( 0.0000000 0.0000000 0.0729167), wk = 0.0035587 k( 76) = ( 0.0000000 0.0000000 0.0833333), wk = 0.0035587 k( 77) = ( 0.0000000 0.0000000 0.0937500), wk = 0.0035587 k( 78) = ( 0.0000000 0.0000000 0.1041667), wk = 0.0035587 k( 79) = ( 0.0000000 0.0000000 0.1145833), wk = 0.0035587 k( 80) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0035587 k( 81) = ( 0.0000000 0.0000000 0.1354167), wk = 0.0035587 k( 82) = ( 0.0000000 0.0000000 0.1458333), wk = 0.0035587 k( 83) = ( 0.0000000 0.0000000 0.1562500), wk = 0.0035587 k( 84) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0035587 k( 85) = ( 0.0000000 0.0000000 0.1770833), wk = 0.0035587 k( 86) = ( 0.0000000 0.0000000 0.1875000), wk = 0.0035587 k( 87) = ( 0.0000000 0.0000000 0.1979167), wk = 0.0035587 k( 88) = ( 0.0000000 0.0000000 0.2083333), wk = 0.0035587 k( 89) = ( 0.0000000 0.0000000 0.2187500), wk = 0.0035587 k( 90) = ( 0.0000000 0.0000000 0.2291667), wk = 0.0035587 k( 91) = ( 0.0000000 0.0000000 0.2395833), wk = 0.0035587 k( 92) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0035587 k( 93) = ( 0.0000000 0.0000000 0.2604167), wk = 0.0035587 k( 94) = ( 0.0000000 0.0000000 0.2708333), wk = 0.0035587 k( 95) = ( 0.0000000 0.0000000 0.2812500), wk = 0.0035587 k( 96) = ( 0.0000000 0.0000000 0.2916667), wk = 0.0035587 k( 97) = ( 0.0000000 0.0000000 0.3020833), wk = 0.0035587 k( 98) = ( 0.0000000 0.0000000 0.3125000), wk = 0.0035587 k( 99) = ( 0.0000000 0.0000000 0.3229167), wk = 0.0035587 k( 100) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0035587 k( 101) = ( 0.0000000 0.0000000 0.3437500), wk = 0.0035587 k( 102) = ( 0.0000000 0.0000000 0.3541667), wk = 0.0035587 k( 103) = ( 0.0000000 0.0000000 0.3645833), wk = 0.0035587 k( 104) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0035587 k( 105) = ( 0.0000000 0.0000000 0.3854167), wk = 0.0035587 k( 106) = ( 0.0000000 0.0000000 0.3958333), wk = 0.0035587 k( 107) = ( 0.0000000 0.0000000 0.4062500), wk = 0.0035587 k( 108) = ( 0.0000000 0.0000000 0.4166667), wk = 0.0035587 k( 109) = ( 0.0000000 0.0000000 0.4270833), wk = 0.0035587 k( 110) = ( 0.0000000 0.0000000 0.4375000), wk = 0.0035587 k( 111) = ( 0.0000000 0.0000000 0.4479167), wk = 0.0035587 k( 112) = ( 0.0000000 0.0000000 0.4583333), wk = 0.0035587 k( 113) = ( 0.0000000 0.0000000 0.4687500), wk = 0.0035587 k( 114) = ( 0.0000000 0.0000000 0.4791667), wk = 0.0035587 k( 115) = ( 0.0000000 0.0000000 0.4895833), wk = 0.0035587 k( 116) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0035587 k( 117) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0035587 k( 118) = ( 0.0217391 0.0000000 0.5000000), wk = 0.0035587 k( 119) = ( 0.0434783 0.0000000 0.5000000), wk = 0.0035587 k( 120) = ( 0.0652174 0.0000000 0.5000000), wk = 0.0035587 k( 121) = ( 0.0869565 0.0000000 0.5000000), wk = 0.0035587 k( 122) = ( 0.1086957 0.0000000 0.5000000), wk = 0.0035587 k( 123) = ( 0.1304348 0.0000000 0.5000000), wk = 0.0035587 k( 124) = ( 0.1521739 0.0000000 0.5000000), wk = 0.0035587 k( 125) = ( 0.1739130 0.0000000 0.5000000), wk = 0.0035587 k( 126) = ( 0.1956522 0.0000000 0.5000000), wk = 0.0035587 k( 127) = ( 0.2173913 0.0000000 0.5000000), wk = 0.0035587 k( 128) = ( 0.2391304 0.0000000 0.5000000), wk = 0.0035587 k( 129) = ( 0.2608696 0.0000000 0.5000000), wk = 0.0035587 k( 130) = ( 0.2826087 0.0000000 0.5000000), wk = 0.0035587 k( 131) = ( 0.3043478 0.0000000 0.5000000), wk = 0.0035587 k( 132) = ( 0.3260870 0.0000000 0.5000000), wk = 0.0035587 k( 133) = ( 0.3478261 0.0000000 0.5000000), wk = 0.0035587 k( 134) = ( 0.3695652 0.0000000 0.5000000), wk = 0.0035587 k( 135) = ( 0.3913044 0.0000000 0.5000000), wk = 0.0035587 k( 136) = ( 0.4130435 0.0000000 0.5000000), wk = 0.0035587 k( 137) = ( 0.4347826 0.0000000 0.5000000), wk = 0.0035587 k( 138) = ( 0.4565217 0.0000000 0.5000000), wk = 0.0035587 k( 139) = ( 0.4782609 0.0000000 0.5000000), wk = 0.0035587 k( 140) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0035587 k( 141) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0035587 k( 142) = ( 0.4880952 0.0238095 0.5000000), wk = 0.0035587 k( 143) = ( 0.4761905 0.0476191 0.5000000), wk = 0.0035587 k( 144) = ( 0.4642857 0.0714286 0.5000000), wk = 0.0035587 k( 145) = ( 0.4523810 0.0952381 0.5000000), wk = 0.0035587 k( 146) = ( 0.4404762 0.1190476 0.5000000), wk = 0.0035587 k( 147) = ( 0.4285714 0.1428571 0.5000000), wk = 0.0035587 k( 148) = ( 0.4166667 0.1666667 0.5000000), wk = 0.0035587 k( 149) = ( 0.4047619 0.1904762 0.5000000), wk = 0.0035587 k( 150) = ( 0.3928571 0.2142857 0.5000000), wk = 0.0035587 k( 151) = ( 0.3809524 0.2380952 0.5000000), wk = 0.0035587 k( 152) = ( 0.3690476 0.2619048 0.5000000), wk = 0.0035587 k( 153) = ( 0.3571429 0.2857143 0.5000000), wk = 0.0035587 k( 154) = ( 0.3452381 0.3095238 0.5000000), wk = 0.0035587 k( 155) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0035587 k( 156) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0035587 k( 157) = ( 0.3209877 0.3209877 0.5000000), wk = 0.0035587 k( 158) = ( 0.3086420 0.3086420 0.5000000), wk = 0.0035587 k( 159) = ( 0.2962963 0.2962963 0.5000000), wk = 0.0035587 k( 160) = ( 0.2839506 0.2839506 0.5000000), wk = 0.0035587 k( 161) = ( 0.2716049 0.2716049 0.5000000), wk = 0.0035587 k( 162) = ( 0.2592593 0.2592593 0.5000000), wk = 0.0035587 k( 163) = ( 0.2469136 0.2469136 0.5000000), wk = 0.0035587 k( 164) = ( 0.2345679 0.2345679 0.5000000), wk = 0.0035587 k( 165) = ( 0.2222222 0.2222222 0.5000000), wk = 0.0035587 k( 166) = ( 0.2098765 0.2098765 0.5000000), wk = 0.0035587 k( 167) = ( 0.1975309 0.1975309 0.5000000), wk = 0.0035587 k( 168) = ( 0.1851852 0.1851852 0.5000000), wk = 0.0035587 k( 169) = ( 0.1728395 0.1728395 0.5000000), wk = 0.0035587 k( 170) = ( 0.1604938 0.1604938 0.5000000), wk = 0.0035587 k( 171) = ( 0.1481482 0.1481482 0.5000000), wk = 0.0035587 k( 172) = ( 0.1358025 0.1358025 0.5000000), wk = 0.0035587 k( 173) = ( 0.1234568 0.1234568 0.5000000), wk = 0.0035587 k( 174) = ( 0.1111111 0.1111111 0.5000000), wk = 0.0035587 k( 175) = ( 0.0987654 0.0987654 0.5000000), wk = 0.0035587 k( 176) = ( 0.0864198 0.0864198 0.5000000), wk = 0.0035587 k( 177) = ( 0.0740741 0.0740741 0.5000000), wk = 0.0035587 k( 178) = ( 0.0617284 0.0617284 0.5000000), wk = 0.0035587 k( 179) = ( 0.0493827 0.0493827 0.5000000), wk = 0.0035587 k( 180) = ( 0.0370370 0.0370370 0.5000000), wk = 0.0035587 k( 181) = ( 0.0246914 0.0246914 0.5000000), wk = 0.0035587 k( 182) = ( 0.0123457 0.0123457 0.5000000), wk = 0.0035587 k( 183) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0035587 k( 184) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0035587 k( 185) = ( 0.5000000 0.0000000 0.4895833), wk = 0.0035587 k( 186) = ( 0.5000000 0.0000000 0.4791667), wk = 0.0035587 k( 187) = ( 0.5000000 0.0000000 0.4687500), wk = 0.0035587 k( 188) = ( 0.5000000 0.0000000 0.4583333), wk = 0.0035587 k( 189) = ( 0.5000000 0.0000000 0.4479167), wk = 0.0035587 k( 190) = ( 0.5000000 0.0000000 0.4375000), wk = 0.0035587 k( 191) = ( 0.5000000 0.0000000 0.4270833), wk = 0.0035587 k( 192) = ( 0.5000000 0.0000000 0.4166667), wk = 0.0035587 k( 193) = ( 0.5000000 0.0000000 0.4062500), wk = 0.0035587 k( 194) = ( 0.5000000 0.0000000 0.3958333), wk = 0.0035587 k( 195) = ( 0.5000000 0.0000000 0.3854167), wk = 0.0035587 k( 196) = ( 0.5000000 0.0000000 0.3750000), wk = 0.0035587 k( 197) = ( 0.5000000 0.0000000 0.3645833), wk = 0.0035587 k( 198) = ( 0.5000000 0.0000000 0.3541667), wk = 0.0035587 k( 199) = ( 0.5000000 0.0000000 0.3437500), wk = 0.0035587 k( 200) = ( 0.5000000 0.0000000 0.3333333), wk = 0.0035587 k( 201) = ( 0.5000000 0.0000000 0.3229167), wk = 0.0035587 k( 202) = ( 0.5000000 0.0000000 0.3125000), wk = 0.0035587 k( 203) = ( 0.5000000 0.0000000 0.3020833), wk = 0.0035587 k( 204) = ( 0.5000000 0.0000000 0.2916667), wk = 0.0035587 k( 205) = ( 0.5000000 0.0000000 0.2812500), wk = 0.0035587 k( 206) = ( 0.5000000 0.0000000 0.2708333), wk = 0.0035587 k( 207) = ( 0.5000000 0.0000000 0.2604167), wk = 0.0035587 k( 208) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0035587 k( 209) = ( 0.5000000 0.0000000 0.2395833), wk = 0.0035587 k( 210) = ( 0.5000000 0.0000000 0.2291667), wk = 0.0035587 k( 211) = ( 0.5000000 0.0000000 0.2187500), wk = 0.0035587 k( 212) = ( 0.5000000 0.0000000 0.2083333), wk = 0.0035587 k( 213) = ( 0.5000000 0.0000000 0.1979167), wk = 0.0035587 k( 214) = ( 0.5000000 0.0000000 0.1875000), wk = 0.0035587 k( 215) = ( 0.5000000 0.0000000 0.1770833), wk = 0.0035587 k( 216) = ( 0.5000000 0.0000000 0.1666667), wk = 0.0035587 k( 217) = ( 0.5000000 0.0000000 0.1562500), wk = 0.0035587 k( 218) = ( 0.5000000 0.0000000 0.1458333), wk = 0.0035587 k( 219) = ( 0.5000000 0.0000000 0.1354167), wk = 0.0035587 k( 220) = ( 0.5000000 0.0000000 0.1250000), wk = 0.0035587 k( 221) = ( 0.5000000 0.0000000 0.1145833), wk = 0.0035587 k( 222) = ( 0.5000000 0.0000000 0.1041667), wk = 0.0035587 k( 223) = ( 0.5000000 0.0000000 0.0937500), wk = 0.0035587 k( 224) = ( 0.5000000 0.0000000 0.0833333), wk = 0.0035587 k( 225) = ( 0.5000000 0.0000000 0.0729167), wk = 0.0035587 k( 226) = ( 0.5000000 0.0000000 0.0625000), wk = 0.0035587 k( 227) = ( 0.5000000 0.0000000 0.0520833), wk = 0.0035587 k( 228) = ( 0.5000000 0.0000000 0.0416667), wk = 0.0035587 k( 229) = ( 0.5000000 0.0000000 0.0312500), wk = 0.0035587 k( 230) = ( 0.5000000 0.0000000 0.0208333), wk = 0.0035587 k( 231) = ( 0.5000000 0.0000000 0.0104167), wk = 0.0035587 k( 232) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0035587 k( 233) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0035587 k( 234) = ( 0.3333333 0.3333333 0.0104167), wk = 0.0035587 k( 235) = ( 0.3333333 0.3333333 0.0208333), wk = 0.0035587 k( 236) = ( 0.3333333 0.3333333 0.0312500), wk = 0.0035587 k( 237) = ( 0.3333333 0.3333333 0.0416667), wk = 0.0035587 k( 238) = ( 0.3333333 0.3333333 0.0520833), wk = 0.0035587 k( 239) = ( 0.3333333 0.3333333 0.0625000), wk = 0.0035587 k( 240) = ( 0.3333333 0.3333333 0.0729167), wk = 0.0035587 k( 241) = ( 0.3333333 0.3333333 0.0833333), wk = 0.0035587 k( 242) = ( 0.3333333 0.3333333 0.0937500), wk = 0.0035587 k( 243) = ( 0.3333333 0.3333333 0.1041667), wk = 0.0035587 k( 244) = ( 0.3333333 0.3333333 0.1145833), wk = 0.0035587 k( 245) = ( 0.3333333 0.3333333 0.1250000), wk = 0.0035587 k( 246) = ( 0.3333333 0.3333333 0.1354167), wk = 0.0035587 k( 247) = ( 0.3333333 0.3333333 0.1458333), wk = 0.0035587 k( 248) = ( 0.3333333 0.3333333 0.1562500), wk = 0.0035587 k( 249) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0035587 k( 250) = ( 0.3333333 0.3333333 0.1770833), wk = 0.0035587 k( 251) = ( 0.3333333 0.3333333 0.1875000), wk = 0.0035587 k( 252) = ( 0.3333333 0.3333333 0.1979167), wk = 0.0035587 k( 253) = ( 0.3333333 0.3333333 0.2083333), wk = 0.0035587 k( 254) = ( 0.3333333 0.3333333 0.2187500), wk = 0.0035587 k( 255) = ( 0.3333333 0.3333333 0.2291667), wk = 0.0035587 k( 256) = ( 0.3333333 0.3333333 0.2395833), wk = 0.0035587 k( 257) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0035587 k( 258) = ( 0.3333333 0.3333333 0.2604167), wk = 0.0035587 k( 259) = ( 0.3333333 0.3333333 0.2708333), wk = 0.0035587 k( 260) = ( 0.3333333 0.3333333 0.2812500), wk = 0.0035587 k( 261) = ( 0.3333333 0.3333333 0.2916667), wk = 0.0035587 k( 262) = ( 0.3333333 0.3333333 0.3020833), wk = 0.0035587 k( 263) = ( 0.3333333 0.3333333 0.3125000), wk = 0.0035587 k( 264) = ( 0.3333333 0.3333333 0.3229167), wk = 0.0035587 k( 265) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0035587 k( 266) = ( 0.3333333 0.3333333 0.3437500), wk = 0.0035587 k( 267) = ( 0.3333333 0.3333333 0.3541667), wk = 0.0035587 k( 268) = ( 0.3333333 0.3333333 0.3645833), wk = 0.0035587 k( 269) = ( 0.3333333 0.3333333 0.3750000), wk = 0.0035587 k( 270) = ( 0.3333333 0.3333333 0.3854167), wk = 0.0035587 k( 271) = ( 0.3333333 0.3333333 0.3958333), wk = 0.0035587 k( 272) = ( 0.3333333 0.3333333 0.4062500), wk = 0.0035587 k( 273) = ( 0.3333333 0.3333333 0.4166667), wk = 0.0035587 k( 274) = ( 0.3333333 0.3333333 0.4270833), wk = 0.0035587 k( 275) = ( 0.3333333 0.3333333 0.4375000), wk = 0.0035587 k( 276) = ( 0.3333333 0.3333333 0.4479167), wk = 0.0035587 k( 277) = ( 0.3333333 0.3333333 0.4583333), wk = 0.0035587 k( 278) = ( 0.3333333 0.3333333 0.4687500), wk = 0.0035587 k( 279) = ( 0.3333333 0.3333333 0.4791667), wk = 0.0035587 k( 280) = ( 0.3333333 0.3333333 0.4895833), wk = 0.0035587 k( 281) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0035587 Dense grid: 74989 G-vectors FFT dimensions: ( 75, 75, 32) Smooth grid: 58439 G-vectors FFT dimensions: ( 72, 72, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 308, 48) NL pseudopotentials 0.47 Mb ( 154, 198) Each V/rho on FFT grid 0.09 Mb ( 5625) Each G-vector array 0.01 Mb ( 1564) G-vector shells 0.01 Mb ( 749) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.90 Mb ( 308, 192) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 0.29 Mb ( 198, 2, 48) The potential is recalculated from file : ./Zr6Al2Ni.save/charge-density.dat Starting wfc are 142 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 51.7 secs Computing kpt #: 2 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 59.2 secs Computing kpt #: 3 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 67.1 secs Computing kpt #: 4 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 75.0 secs Computing kpt #: 5 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 82.7 secs Computing kpt #: 6 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 89.9 secs Computing kpt #: 7 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 97.9 secs Computing kpt #: 8 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 105.2 secs Computing kpt #: 9 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 112.5 secs Computing kpt #: 10 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 121.5 secs Computing kpt #: 11 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 129.4 secs Computing kpt #: 12 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 137.5 secs Computing kpt #: 13 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 144.9 secs Computing kpt #: 14 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 152.8 secs Computing kpt #: 15 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 160.6 secs Computing kpt #: 16 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 168.1 secs Computing kpt #: 17 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 176.4 secs Computing kpt #: 18 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 184.6 secs Computing kpt #: 19 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 195.5 secs Computing kpt #: 20 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 203.4 secs Computing kpt #: 21 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 211.9 secs Computing kpt #: 22 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 220.6 secs Computing kpt #: 23 total cpu time spent up to now is 228.2 secs Computing kpt #: 24 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 236.4 secs Computing kpt #: 25 total cpu time spent up to now is 243.5 secs Computing kpt #: 26 total cpu time spent up to now is 250.8 secs Computing kpt #: 27 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 259.1 secs Computing kpt #: 28 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 266.8 secs Computing kpt #: 29 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 275.2 secs Computing kpt #: 30 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 283.8 secs Computing kpt #: 31 c_bands: 4 eigenvalues not converged total cpu time spent up to now is 291.7 secs Computing kpt #: 32 c_bands: 4 eigenvalues not converged total cpu time spent up to now is 300.2 secs Computing kpt #: 33 c_bands: 5 eigenvalues not converged total cpu time spent up to now is 308.5 secs Computing kpt #: 34 c_bands: 6 eigenvalues not converged total cpu time spent up to now is 317.3 secs Computing kpt #: 35 c_bands: 6 eigenvalues not converged total cpu time spent up to now is 326.4 secs Computing kpt #: 36 c_bands: 8 eigenvalues not converged total cpu time spent up to now is 335.8 secs Computing kpt #: 37 c_bands: 8 eigenvalues not converged total cpu time spent up to now is 344.2 secs Computing kpt #: 38 c_bands: 8 eigenvalues not converged total cpu time spent up to now is 353.3 secs Computing kpt #: 39 c_bands: 8 eigenvalues not converged total cpu time spent up to now is 361.5 secs Computing kpt #: 40 c_bands: 8 eigenvalues not converged total cpu time spent up to now is 370.5 secs Computing kpt #: 41 c_bands: 8 eigenvalues not converged total cpu time spent up to now is 378.8 secs Computing kpt #: 42 c_bands: 8 eigenvalues not converged total cpu time spent up to now is 387.0 secs Computing kpt #: 43 c_bands: 8 eigenvalues not converged total cpu time spent up to now is 396.0 secs Computing kpt #: 44 c_bands: 6 eigenvalues not converged total cpu time spent up to now is 404.1 secs Computing kpt #: 45 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 412.6 secs Computing kpt #: 46 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 420.3 secs Computing kpt #: 47 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 428.5 secs Computing kpt #: 48 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 435.7 secs Computing kpt #: 49 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 443.7 secs Computing kpt #: 50 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 451.0 secs Computing kpt #: 51 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 458.3 secs Computing kpt #: 52 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 466.5 secs Computing kpt #: 53 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 473.8 secs Computing kpt #: 54 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 481.9 secs Computing kpt #: 55 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 490.6 secs Computing kpt #: 56 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 499.3 secs Computing kpt #: 57 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 507.3 secs Computing kpt #: 58 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 514.4 secs Computing kpt #: 59 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 522.3 secs Computing kpt #: 60 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 529.5 secs Computing kpt #: 61 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 536.6 secs Computing kpt #: 62 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 544.5 secs Computing kpt #: 63 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 551.6 secs Computing kpt #: 64 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 559.5 secs Computing kpt #: 65 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 566.7 secs Computing kpt #: 66 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 574.6 secs Computing kpt #: 67 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 581.7 secs Computing kpt #: 68 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 589.6 secs Computing kpt #: 69 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 597.5 secs Computing kpt #: 70 c_bands: 4 eigenvalues not converged total cpu time spent up to now is 605.9 secs Computing kpt #: 71 c_bands: 4 eigenvalues not converged total cpu time spent up to now is 613.5 secs Computing kpt #: 72 c_bands: 4 eigenvalues not converged total cpu time spent up to now is 621.7 secs Computing kpt #: 73 c_bands: 4 eigenvalues not converged total cpu time spent up to now is 629.5 secs Computing kpt #: 74 c_bands: 4 eigenvalues not converged total cpu time spent up to now is 637.8 secs Computing kpt #: 75 c_bands: 4 eigenvalues not converged total cpu time spent up to now is 645.3 secs Computing kpt #: 76 c_bands: 4 eigenvalues not converged total cpu time spent up to now is 653.8 secs Computing kpt #: 77 c_bands: 3 eigenvalues not converged total cpu time spent up to now is 661.4 secs Computing kpt #: 78 c_bands: 3 eigenvalues not converged total cpu time spent up to now is 669.6 secs Computing kpt #: 79 c_bands: 3 eigenvalues not converged total cpu time spent up to now is 677.2 secs Computing kpt #: 80 c_bands: 3 eigenvalues not converged total cpu time spent up to now is 685.4 secs Computing kpt #: 81 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 692.9 secs Computing kpt #: 82 total cpu time spent up to now is 700.8 secs Computing kpt #: 83 total cpu time spent up to now is 707.0 secs Computing kpt #: 84 total cpu time spent up to now is 712.7 secs Computing kpt #: 85 total cpu time spent up to now is 719.1 secs Computing kpt #: 86 total cpu time spent up to now is 725.5 secs Computing kpt #: 87 total cpu time spent up to now is 730.8 secs Computing kpt #: 88 total cpu time spent up to now is 737.0 secs Computing kpt #: 89 total cpu time spent up to now is 742.2 secs Computing kpt #: 90 total cpu time spent up to now is 747.4 secs Computing kpt #: 91 total cpu time spent up to now is 753.5 secs Computing kpt #: 92 total cpu time spent up to now is 758.6 secs Computing kpt #: 93 total cpu time spent up to now is 763.5 secs Computing kpt #: 94 total cpu time spent up to now is 769.5 secs Computing kpt #: 95 total cpu time spent up to now is 774.7 secs Computing kpt #: 96 total cpu time spent up to now is 779.7 secs Computing kpt #: 97 total cpu time spent up to now is 785.8 secs Computing kpt #: 98 total cpu time spent up to now is 793.6 secs Computing kpt #: 99 total cpu time spent up to now is 799.3 secs Computing kpt #: 100 total cpu time spent up to now is 805.5 secs Computing kpt #: 101 total cpu time spent up to now is 811.4 secs Computing kpt #: 102 total cpu time spent up to now is 818.5 secs Computing kpt #: 103 total cpu time spent up to now is 825.2 secs Computing kpt #: 104 total cpu time spent up to now is 832.4 secs Computing kpt #: 105 c_bands: 3 eigenvalues not converged total cpu time spent up to now is 840.7 secs Computing kpt #: 106 c_bands: 4 eigenvalues not converged total cpu time spent up to now is 848.3 secs Computing kpt #: 107 c_bands: 4 eigenvalues not converged total cpu time spent up to now is 856.6 secs Computing kpt #: 108 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 866.0 secs Computing kpt #: 109 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 874.0 secs Computing kpt #: 110 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 881.0 secs Computing kpt #: 111 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 888.5 secs Computing kpt #: 112 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 895.2 secs Computing kpt #: 113 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 902.0 secs Computing kpt #: 114 total cpu time spent up to now is 908.5 secs Computing kpt #: 115 total cpu time spent up to now is 913.7 secs Computing kpt #: 116 total cpu time spent up to now is 918.6 secs Computing kpt #: 117 total cpu time spent up to now is 924.7 secs Computing kpt #: 118 total cpu time spent up to now is 930.8 secs Computing kpt #: 119 total cpu time spent up to now is 936.6 secs Computing kpt #: 120 total cpu time spent up to now is 943.1 secs Computing kpt #: 121 total cpu time spent up to now is 948.7 secs Computing kpt #: 122 total cpu time spent up to now is 954.3 secs Computing kpt #: 123 total cpu time spent up to now is 960.5 secs Computing kpt #: 124 total cpu time spent up to now is 966.3 secs Computing kpt #: 125 total cpu time spent up to now is 971.9 secs Computing kpt #: 126 total cpu time spent up to now is 977.9 secs Computing kpt #: 127 total cpu time spent up to now is 982.9 secs Computing kpt #: 128 total cpu time spent up to now is 987.8 secs Computing kpt #: 129 total cpu time spent up to now is 993.4 secs Computing kpt #: 130 total cpu time spent up to now is 998.1 secs Computing kpt #: 131 total cpu time spent up to now is 1002.8 secs Computing kpt #: 132 total cpu time spent up to now is 1007.6 secs Computing kpt #: 133 total cpu time spent up to now is 1013.0 secs Computing kpt #: 134 total cpu time spent up to now is 1017.8 secs Computing kpt #: 135 total cpu time spent up to now is 1022.5 secs Computing kpt #: 136 total cpu time spent up to now is 1028.0 secs Computing kpt #: 137 total cpu time spent up to now is 1032.7 secs Computing kpt #: 138 total cpu time spent up to now is 1037.3 secs Computing kpt #: 139 total cpu time spent up to now is 1041.9 secs Computing kpt #: 140 total cpu time spent up to now is 1047.1 secs Computing kpt #: 141 total cpu time spent up to now is 1051.8 secs Computing kpt #: 142 total cpu time spent up to now is 1056.4 secs Computing kpt #: 143 total cpu time spent up to now is 1061.5 secs Computing kpt #: 144 total cpu time spent up to now is 1066.0 secs Computing kpt #: 145 total cpu time spent up to now is 1070.8 secs Computing kpt #: 146 total cpu time spent up to now is 1075.3 secs Computing kpt #: 147 total cpu time spent up to now is 1079.8 secs Computing kpt #: 148 total cpu time spent up to now is 1084.3 secs Computing kpt #: 149 total cpu time spent up to now is 1090.2 secs Computing kpt #: 150 total cpu time spent up to now is 1094.9 secs Computing kpt #: 151 total cpu time spent up to now is 1099.5 secs Computing kpt #: 152 total cpu time spent up to now is 1104.7 secs Computing kpt #: 153 total cpu time spent up to now is 1109.3 secs Computing kpt #: 154 total cpu time spent up to now is 1113.8 secs Computing kpt #: 155 total cpu time spent up to now is 1118.1 secs Computing kpt #: 156 total cpu time spent up to now is 1123.5 secs Computing kpt #: 157 total cpu time spent up to now is 1127.9 secs Computing kpt #: 158 total cpu time spent up to now is 1132.4 secs Computing kpt #: 159 total cpu time spent up to now is 1137.8 secs Computing kpt #: 160 total cpu time spent up to now is 1142.4 secs Computing kpt #: 161 total cpu time spent up to now is 1147.1 secs Computing kpt #: 162 total cpu time spent up to now is 1151.6 secs Computing kpt #: 163 total cpu time spent up to now is 1156.9 secs Computing kpt #: 164 total cpu time spent up to now is 1161.5 secs Computing kpt #: 165 total cpu time spent up to now is 1166.1 secs Computing kpt #: 166 total cpu time spent up to now is 1171.4 secs Computing kpt #: 167 total cpu time spent up to now is 1176.1 secs Computing kpt #: 168 total cpu time spent up to now is 1180.8 secs Computing kpt #: 169 total cpu time spent up to now is 1185.6 secs Computing kpt #: 170 total cpu time spent up to now is 1191.4 secs Computing kpt #: 171 total cpu time spent up to now is 1196.5 secs Computing kpt #: 172 total cpu time spent up to now is 1201.5 secs Computing kpt #: 173 total cpu time spent up to now is 1207.2 secs Computing kpt #: 174 total cpu time spent up to now is 1212.4 secs Computing kpt #: 175 total cpu time spent up to now is 1217.6 secs Computing kpt #: 176 total cpu time spent up to now is 1223.7 secs Computing kpt #: 177 total cpu time spent up to now is 1229.1 secs Computing kpt #: 178 total cpu time spent up to now is 1234.6 secs Computing kpt #: 179 total cpu time spent up to now is 1240.8 secs Computing kpt #: 180 total cpu time spent up to now is 1246.3 secs Computing kpt #: 181 total cpu time spent up to now is 1252.1 secs Computing kpt #: 182 total cpu time spent up to now is 1259.1 secs Computing kpt #: 183 total cpu time spent up to now is 1264.4 secs Computing kpt #: 184 total cpu time spent up to now is 1268.8 secs Computing kpt #: 185 total cpu time spent up to now is 1274.1 secs Computing kpt #: 186 total cpu time spent up to now is 1278.6 secs Computing kpt #: 187 total cpu time spent up to now is 1283.2 secs Computing kpt #: 188 total cpu time spent up to now is 1288.7 secs Computing kpt #: 189 total cpu time spent up to now is 1293.5 secs Computing kpt #: 190 total cpu time spent up to now is 1298.0 secs Computing kpt #: 191 total cpu time spent up to now is 1302.8 secs Computing kpt #: 192 total cpu time spent up to now is 1308.2 secs Computing kpt #: 193 total cpu time spent up to now is 1312.8 secs Computing kpt #: 194 total cpu time spent up to now is 1317.6 secs Computing kpt #: 195 total cpu time spent up to now is 1322.7 secs Computing kpt #: 196 total cpu time spent up to now is 1327.6 secs Computing kpt #: 197 total cpu time spent up to now is 1332.7 secs Computing kpt #: 198 total cpu time spent up to now is 1337.5 secs Computing kpt #: 199 total cpu time spent up to now is 1343.0 secs Computing kpt #: 200 total cpu time spent up to now is 1347.7 secs Computing kpt #: 201 total cpu time spent up to now is 1352.7 secs Computing kpt #: 202 total cpu time spent up to now is 1358.0 secs Computing kpt #: 203 total cpu time spent up to now is 1363.0 secs Computing kpt #: 204 total cpu time spent up to now is 1367.8 secs Computing kpt #: 205 total cpu time spent up to now is 1372.7 secs Computing kpt #: 206 total cpu time spent up to now is 1378.3 secs Computing kpt #: 207 total cpu time spent up to now is 1383.3 secs Computing kpt #: 208 total cpu time spent up to now is 1389.4 secs Computing kpt #: 209 total cpu time spent up to now is 1396.4 secs Computing kpt #: 210 total cpu time spent up to now is 1401.4 secs Computing kpt #: 211 total cpu time spent up to now is 1406.6 secs Computing kpt #: 212 total cpu time spent up to now is 1412.5 secs Computing kpt #: 213 total cpu time spent up to now is 1417.9 secs Computing kpt #: 214 total cpu time spent up to now is 1423.1 secs Computing kpt #: 215 total cpu time spent up to now is 1429.0 secs Computing kpt #: 216 total cpu time spent up to now is 1434.4 secs Computing kpt #: 217 total cpu time spent up to now is 1439.7 secs Computing kpt #: 218 total cpu time spent up to now is 1445.6 secs Computing kpt #: 219 total cpu time spent up to now is 1451.0 secs Computing kpt #: 220 total cpu time spent up to now is 1456.1 secs Computing kpt #: 221 total cpu time spent up to now is 1462.1 secs Computing kpt #: 222 total cpu time spent up to now is 1467.8 secs Computing kpt #: 223 total cpu time spent up to now is 1473.2 secs Computing kpt #: 224 total cpu time spent up to now is 1479.2 secs Computing kpt #: 225 total cpu time spent up to now is 1485.2 secs Computing kpt #: 226 total cpu time spent up to now is 1491.2 secs Computing kpt #: 227 total cpu time spent up to now is 1497.3 secs Computing kpt #: 228 total cpu time spent up to now is 1503.9 secs Computing kpt #: 229 total cpu time spent up to now is 1511.0 secs Computing kpt #: 230 total cpu time spent up to now is 1518.8 secs Computing kpt #: 231 total cpu time spent up to now is 1527.4 secs Computing kpt #: 232 total cpu time spent up to now is 1534.8 secs Computing kpt #: 233 c_bands: 8 eigenvalues not converged total cpu time spent up to now is 1543.0 secs Computing kpt #: 234 c_bands: 8 eigenvalues not converged total cpu time spent up to now is 1551.3 secs Computing kpt #: 235 c_bands: 7 eigenvalues not converged total cpu time spent up to now is 1559.5 secs Computing kpt #: 236 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1567.4 secs Computing kpt #: 237 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1575.4 secs Computing kpt #: 238 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1582.8 secs Computing kpt #: 239 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1591.2 secs Computing kpt #: 240 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1598.4 secs Computing kpt #: 241 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1606.4 secs Computing kpt #: 242 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1613.4 secs Computing kpt #: 243 total cpu time spent up to now is 1620.0 secs Computing kpt #: 244 total cpu time spent up to now is 1626.5 secs Computing kpt #: 245 total cpu time spent up to now is 1631.8 secs Computing kpt #: 246 total cpu time spent up to now is 1636.9 secs Computing kpt #: 247 total cpu time spent up to now is 1642.8 secs Computing kpt #: 248 total cpu time spent up to now is 1647.7 secs Computing kpt #: 249 total cpu time spent up to now is 1652.7 secs Computing kpt #: 250 total cpu time spent up to now is 1658.3 secs Computing kpt #: 251 total cpu time spent up to now is 1663.1 secs Computing kpt #: 252 total cpu time spent up to now is 1667.8 secs Computing kpt #: 253 total cpu time spent up to now is 1673.3 secs Computing kpt #: 254 total cpu time spent up to now is 1678.0 secs Computing kpt #: 255 total cpu time spent up to now is 1682.7 secs Computing kpt #: 256 total cpu time spent up to now is 1687.7 secs Computing kpt #: 257 total cpu time spent up to now is 1695.1 secs Computing kpt #: 258 total cpu time spent up to now is 1699.9 secs Computing kpt #: 259 total cpu time spent up to now is 1704.4 secs Computing kpt #: 260 total cpu time spent up to now is 1709.9 secs Computing kpt #: 261 total cpu time spent up to now is 1714.5 secs Computing kpt #: 262 total cpu time spent up to now is 1719.1 secs Computing kpt #: 263 total cpu time spent up to now is 1723.7 secs Computing kpt #: 264 total cpu time spent up to now is 1729.2 secs Computing kpt #: 265 total cpu time spent up to now is 1733.6 secs Computing kpt #: 266 total cpu time spent up to now is 1738.1 secs Computing kpt #: 267 total cpu time spent up to now is 1742.5 secs Computing kpt #: 268 total cpu time spent up to now is 1747.8 secs Computing kpt #: 269 total cpu time spent up to now is 1752.2 secs Computing kpt #: 270 total cpu time spent up to now is 1756.6 secs Computing kpt #: 271 total cpu time spent up to now is 1761.9 secs Computing kpt #: 272 total cpu time spent up to now is 1766.6 secs Computing kpt #: 273 total cpu time spent up to now is 1771.0 secs Computing kpt #: 274 total cpu time spent up to now is 1775.5 secs Computing kpt #: 275 total cpu time spent up to now is 1780.5 secs Computing kpt #: 276 total cpu time spent up to now is 1784.9 secs Computing kpt #: 277 total cpu time spent up to now is 1789.4 secs Computing kpt #: 278 total cpu time spent up to now is 1794.6 secs Computing kpt #: 279 total cpu time spent up to now is 1799.1 secs Computing kpt #: 280 total cpu time spent up to now is 1803.6 secs Computing kpt #: 281 total cpu time spent up to now is 1808.0 secs ethr = 2.50E-11, avg # of iterations = 79.9 total cpu time spent up to now is 1808.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 7215 PWs) bands (ev): 1.1121 1.1121 2.9698 2.9698 3.6908 3.6908 4.8637 4.8637 4.8700 4.8700 4.9277 4.9277 5.5068 5.5068 5.5613 5.5613 5.7062 5.7062 5.7727 5.7727 5.7868 5.7868 5.8619 5.8619 6.9182 6.9182 6.9501 6.9501 7.0372 7.0372 8.1661 8.1661 8.1738 8.1738 8.7120 8.7120 8.7658 8.7658 8.9864 8.9864 9.0267 9.0267 9.1197 9.1197 9.5226 9.5226 9.7093 9.7093 k = 0.0217 0.0126-0.0000 ( 7241 PWs) bands (ev): 1.1138 1.1138 2.9672 2.9672 3.6894 3.6894 4.8534 4.8547 4.8749 4.8768 4.9274 4.9279 5.5074 5.5075 5.5609 5.5610 5.7094 5.7097 5.7725 5.7725 5.7882 5.7884 5.8618 5.8618 6.9179 6.9180 6.9498 6.9499 7.0422 7.0422 8.1622 8.1626 8.1699 8.1704 8.7142 8.7144 8.7678 8.7680 8.9894 8.9894 9.0275 9.0275 9.1208 9.1208 9.5213 9.5213 9.7098 9.7098 k = 0.0435 0.0251-0.0000 ( 7249 PWs) bands (ev): 1.1189 1.1189 2.9594 2.9594 3.6854 3.6855 4.8359 4.8402 4.8763 4.8846 4.9258 4.9297 5.5091 5.5092 5.5600 5.5604 5.7182 5.7202 5.7722 5.7723 5.7922 5.7937 5.8618 5.8618 6.9163 6.9173 6.9504 6.9512 7.0557 7.0557 8.1496 8.1525 8.1584 8.1615 8.7200 8.7218 8.7730 8.7746 8.9982 8.9982 9.0300 9.0300 9.1242 9.1242 9.5176 9.5177 9.7109 9.7112 k = 0.0652 0.0377-0.0000 ( 7249 PWs) bands (ev): 1.1275 1.1275 2.9465 2.9466 3.6787 3.6787 4.8144 4.8217 4.8735 4.8914 4.9230 4.9334 5.5107 5.5113 5.5597 5.5605 5.7302 5.7365 5.7716 5.7719 5.7984 5.8035 5.8619 5.8619 6.9132 6.9157 6.9543 6.9564 7.0753 7.0755 8.1293 8.1351 8.1418 8.1482 8.7284 8.7337 8.7807 8.7854 9.0125 9.0125 9.0341 9.0342 9.1297 9.1298 9.5122 9.5124 9.7121 9.7129 k = 0.0870 0.0502-0.0000 ( 7257 PWs) bands (ev): 1.1394 1.1394 2.9288 2.9289 3.6690 3.6692 4.7896 4.7991 4.8686 4.8968 4.9203 4.9385 5.5113 5.5130 5.5612 5.5618 5.7433 5.7561 5.7709 5.7715 5.8075 5.8181 5.8626 5.8628 6.9099 6.9144 6.9620 6.9656 7.0992 7.0995 8.1032 8.1102 8.1228 8.1307 8.7385 8.7488 8.7902 8.7992 9.0315 9.0315 9.0399 9.0402 9.1375 9.1376 9.5056 9.5061 9.7126 9.7143 k = 0.1087 0.0628-0.0000 ( 7257 PWs) bands (ev): 1.1547 1.1547 2.9064 2.9065 3.6564 3.6568 4.7623 4.7729 4.8636 4.8993 4.9204 4.9444 5.5102 5.5139 5.5640 5.5648 5.7551 5.7699 5.7717 5.7742 5.8210 5.8354 5.8651 5.8669 6.9079 6.9147 6.9724 6.9777 7.1263 7.1268 8.0730 8.0802 8.1014 8.1100 8.7499 8.7658 8.8009 8.8146 9.0470 9.0472 9.0543 9.0555 9.1474 9.1476 9.4987 9.4997 9.7121 9.7151 k = 0.1304 0.0753-0.0000 ( 7259 PWs) bands (ev): 1.1733 1.1733 2.8796 2.8798 3.6410 3.6416 4.7330 4.7440 4.8596 4.8980 4.9252 4.9510 5.5079 5.5141 5.5667 5.5699 5.7626 5.7688 5.7744 5.7864 5.8368 5.8468 5.8745 5.8826 6.9083 6.9176 6.9848 6.9918 7.1557 7.1564 8.0402 8.0472 8.0781 8.0871 8.7622 8.7834 8.8126 8.8303 9.0560 9.0562 9.0799 9.0818 9.1594 9.1596 9.4921 9.4937 9.7108 9.7151 k = 0.1522 0.0879-0.0000 ( 7267 PWs) bands (ev): 1.1951 1.1951 2.8487 2.8490 3.6228 3.6236 4.7024 4.7132 4.8570 4.8952 4.9332 4.9585 5.5048 5.5136 5.5694 5.5756 5.7641 5.7674 5.7807 5.7928 5.8452 5.8494 5.8991 5.9118 6.9111 6.9233 6.9981 7.0072 7.1869 7.1877 8.0060 8.0127 8.0539 8.0629 8.7753 8.8006 8.8251 8.8452 9.0664 9.0668 9.1074 9.1104 9.1735 9.1738 9.4864 9.4889 9.7092 9.7147 k = 0.1739 0.1004-0.0000 ( 7269 PWs) bands (ev): 1.2201 1.2201 2.8138 2.8142 3.6022 3.6032 4.6712 4.6814 4.8561 4.8928 4.9435 4.9669 5.5016 5.5125 5.5717 5.5812 5.7633 5.7657 5.7869 5.7951 5.8472 5.8491 5.9351 5.9481 6.9164 6.9317 7.0118 7.0232 7.2193 7.2201 7.9715 7.9777 8.0295 8.0383 8.7889 8.8164 8.8381 8.8586 9.0781 9.0788 9.1358 9.1402 9.1896 9.1900 9.4819 9.4854 9.7075 9.7139 k = 0.1957 0.1130-0.0000 ( 7287 PWs) bands (ev): 1.2482 1.2482 2.7754 2.7759 3.5795 3.5808 4.6399 4.6494 4.8571 4.8913 4.9556 4.9766 5.4982 5.5110 5.5735 5.5862 5.7616 5.7638 5.7911 5.7943 5.8471 5.8477 5.9767 5.9887 6.9235 6.9423 7.0254 7.0394 7.2522 7.2528 7.9376 7.9435 8.0055 8.0141 8.8028 8.8305 8.8515 8.8701 9.0910 9.0921 9.1642 9.1702 9.2077 9.2081 9.4790 9.4835 9.7061 9.7129 k = 0.2174 0.1255-0.0000 ( 7283 PWs) bands (ev): 1.2793 1.2794 2.7336 2.7342 3.5553 3.5569 4.6091 4.6177 4.8596 4.8910 4.9696 4.9878 5.4948 5.5088 5.5747 5.5902 5.7595 5.7613 5.7913 5.7929 5.8460 5.8463 6.0216 6.0324 6.9318 6.9541 7.0385 7.0555 7.2849 7.2852 7.9053 7.9109 7.9827 7.9911 8.8168 8.8426 8.8650 8.8798 9.1051 9.1066 9.1921 9.1995 9.2281 9.2281 9.4775 9.4832 9.7051 9.7118 k = 0.2391 0.1381-0.0000 ( 7291 PWs) bands (ev): 1.3133 1.3133 2.6887 2.6894 3.5303 3.5320 4.5791 4.5869 4.8635 4.8917 4.9856 5.0007 5.4913 5.5058 5.5753 5.5930 5.7569 5.7581 5.7865 5.7923 5.8442 5.8451 6.0689 6.0786 6.9401 6.9658 7.0512 7.0711 7.3164 7.3166 7.8752 7.8808 7.9615 7.9697 8.8305 8.8528 8.8784 8.8877 9.1201 9.1221 9.2191 9.2274 9.2498 9.2507 9.4774 9.4842 9.7047 9.7105 k = 0.2609 0.1506-0.0000 ( 7291 PWs) bands (ev): 1.3500 1.3501 2.6411 2.6418 3.5050 3.5068 4.5503 4.5573 4.8683 4.8932 5.0035 5.0155 5.4875 5.5019 5.5755 5.5946 5.7537 5.7538 5.7811 5.7897 5.8427 5.8438 6.1178 6.1267 6.9474 6.9759 7.0637 7.0861 7.3456 7.3465 7.8482 7.8540 7.9424 7.9505 8.8434 8.8609 8.8915 8.8944 9.1359 9.1384 9.2447 9.2536 9.2734 9.2753 9.4784 9.4861 9.7048 9.7088 k = 0.2826 0.1632-0.0000 ( 7277 PWs) bands (ev): 1.3893 1.3893 2.5909 2.5917 3.4801 3.4820 4.5232 4.5293 4.8737 4.8952 5.0234 5.0322 5.4831 5.4967 5.5753 5.5947 5.7480 5.7498 5.7761 5.7858 5.8413 5.8426 6.1678 6.1761 6.9525 6.9826 7.0764 7.1004 7.3720 7.3738 7.8250 7.8311 7.9258 7.9337 8.8550 8.8672 8.9005 8.9042 9.1522 9.1552 9.2688 9.2782 9.2985 9.3012 9.4801 9.4885 9.7050 9.7062 k = 0.3043 0.1757-0.0000 ( 7289 PWs) bands (ev): 1.4308 1.4309 2.5388 2.5396 3.4561 3.4580 4.4979 4.5033 4.8792 4.8976 5.0450 5.0509 5.4778 5.4900 5.5748 5.5934 5.7407 5.7449 5.7720 5.7812 5.8402 5.8413 6.2186 6.2265 6.9544 6.9847 7.0894 7.1137 7.3948 7.3976 7.8063 7.8129 7.9117 7.9195 8.8644 8.8720 8.9071 8.9163 9.1688 9.1724 9.2914 9.3016 9.3250 9.3279 9.4822 9.4910 9.7018 9.7048 k = 0.3261 0.1883-0.0000 ( 7301 PWs) bands (ev): 1.4745 1.4746 2.4849 2.4857 3.4335 3.4353 4.4747 4.4794 4.8847 4.9001 5.0681 5.0714 5.4711 5.4815 5.5740 5.5908 5.7327 5.7392 5.7689 5.7767 5.8392 5.8402 6.2696 6.2772 6.9522 6.9814 7.1026 7.1259 7.4137 7.4175 7.7925 7.7996 7.9001 7.9078 8.8713 8.8754 8.9146 8.9275 9.1854 9.1895 9.3123 9.3238 9.3528 9.3550 9.4845 9.4932 9.6958 9.7034 k = 0.3478 0.2008-0.0000 ( 7305 PWs) bands (ev): 1.5198 1.5199 2.4300 2.4308 3.4128 3.4145 4.4538 4.4579 4.8898 4.9025 5.0924 5.0935 5.4627 5.4710 5.5730 5.5871 5.7250 5.7329 5.7667 5.7728 5.8383 5.8391 6.3203 6.3278 6.9456 6.9729 7.1154 7.1368 7.4285 7.4330 7.7837 7.7913 7.8910 7.8985 8.8757 8.8779 8.9231 8.9377 9.2018 9.2062 9.3317 9.3442 9.3813 9.3824 9.4866 9.4950 9.6880 9.6987 k = 0.3696 0.2134-0.0000 ( 7299 PWs) bands (ev): 1.5663 1.5664 2.3748 2.3755 3.3943 3.3959 4.4355 4.4389 4.8945 4.9048 5.1168 5.1175 5.4521 5.4584 5.5720 5.5829 5.7182 5.7264 5.7650 5.7697 5.8376 5.8382 6.3702 6.3776 6.9347 6.9593 7.1273 7.1461 7.4394 7.4444 7.7796 7.7873 7.8840 7.8912 8.8784 8.8796 8.9320 8.9466 9.2175 9.2221 9.3495 9.3626 9.4099 9.4100 9.4887 9.4962 9.6790 9.6907 k = 0.3913 0.2259-0.0000 ( 7297 PWs) bands (ev): 1.6132 1.6133 2.3201 2.3208 3.3783 3.3797 4.4198 4.4226 4.8987 4.9068 5.1409 5.1428 5.4392 5.4439 5.5709 5.5787 5.7126 5.7202 5.7637 5.7672 5.8369 5.8374 6.4183 6.4256 6.9199 6.9415 7.1377 7.1537 7.4471 7.4522 7.7794 7.7869 7.8789 7.8855 8.8800 8.8808 8.9407 8.9541 9.2322 9.2368 9.3656 9.3785 9.4370 9.4383 9.4905 9.4968 9.6697 9.6803 k = 0.4130 0.2385-0.0000 ( 7305 PWs) bands (ev): 1.6593 1.6595 2.2673 2.2679 3.3650 3.3661 4.4068 4.4090 4.9022 4.9084 5.1650 5.1677 5.4243 5.4278 5.5699 5.5750 5.7084 5.7148 5.7627 5.7653 5.8364 5.8367 6.4637 6.4708 6.9021 6.9206 7.1466 7.1594 7.4523 7.4570 7.7819 7.7888 7.8751 7.8810 8.8809 8.8816 8.9486 8.9601 9.2454 9.2497 9.3798 9.3917 9.4630 9.4649 9.4923 9.4971 9.6606 9.6690 k = 0.4348 0.2510-0.0000 ( 7300 PWs) bands (ev): 1.7029 1.7031 2.2184 2.2189 3.3546 3.3554 4.3967 4.3984 4.9051 4.9096 5.1882 5.1912 5.4084 5.4111 5.5690 5.5721 5.7054 5.7103 5.7621 5.7638 5.8360 5.8361 6.5049 6.5114 6.8831 6.8981 7.1538 7.1634 7.4558 7.4596 7.7860 7.7918 7.8725 7.8773 8.8815 8.8822 8.9554 8.9644 9.2567 9.2602 9.3919 9.4018 9.4865 9.4873 9.4954 9.4971 9.6524 9.6581 k = 0.4565 0.2636-0.0000 ( 7318 PWs) bands (ev): 1.7407 1.7409 2.1767 2.1771 3.3471 3.3476 4.3895 4.3906 4.9074 4.9103 5.2087 5.2114 5.3932 5.3953 5.5684 5.5700 5.7035 5.7068 5.7616 5.7628 5.8357 5.8357 6.5393 6.5447 6.8656 6.8765 7.1593 7.1657 7.4580 7.4608 7.7904 7.7946 7.8709 7.8744 8.8820 8.8824 8.9609 8.9670 9.2654 9.2680 9.4015 9.4087 9.4935 9.4968 9.5063 9.5099 9.6455 9.6487 k = 0.4783 0.2761-0.0000 ( 7312 PWs) bands (ev): 1.7678 1.7679 2.1474 2.1476 3.3426 3.3429 4.3853 4.3858 4.9090 4.9104 5.2239 5.2256 5.3818 5.3831 5.5680 5.5687 5.7028 5.7044 5.7615 5.7620 5.8355 5.8355 6.5636 6.5668 6.8535 6.8594 7.1632 7.1664 7.4596 7.4610 7.7941 7.7963 7.8703 7.8722 8.8822 8.8825 8.9648 8.9680 9.2712 9.2726 9.4082 9.4120 9.4948 9.4963 9.5201 9.5223 9.6407 9.6420 k = 0.5000 0.2887-0.0000 ( 7310 PWs) bands (ev): 1.7779 1.7779 2.1366 2.1366 3.3412 3.3412 4.3840 4.3840 4.9100 4.9100 5.2303 5.2303 5.3779 5.3779 5.5681 5.5681 5.7031 5.7031 5.7616 5.7616 5.8354 5.8354 6.5736 6.5736 6.8509 6.8509 7.1655 7.1655 7.4605 7.4605 7.7961 7.7961 7.8708 7.8708 8.8824 8.8824 8.9672 8.9672 9.2736 9.2736 9.4118 9.4118 9.4957 9.4957 9.5259 9.5259 9.6393 9.6393 k = 0.5000 0.2887-0.0000 ( 7310 PWs) bands (ev): 1.7779 1.7779 2.1366 2.1366 3.3412 3.3412 4.3840 4.3840 4.9100 4.9100 5.2303 5.2303 5.3779 5.3779 5.5681 5.5681 5.7031 5.7031 5.7616 5.7616 5.8354 5.8354 6.5736 6.5736 6.8509 6.8509 7.1655 7.1655 7.4605 7.4605 7.7961 7.7961 7.8708 7.8708 8.8824 8.8824 8.9672 8.9672 9.2736 9.2736 9.4118 9.4118 9.4957 9.4957 9.5259 9.5259 9.6393 9.6393 k = 0.4881 0.3093-0.0000 ( 7306 PWs) bands (ev): 1.7791 1.7791 2.1368 2.1368 3.3364 3.3364 4.3884 4.3884 4.9099 4.9099 5.2283 5.2283 5.3786 5.3786 5.5683 5.5683 5.7020 5.7020 5.7614 5.7614 5.8354 5.8354 6.5758 6.5758 6.8517 6.8517 7.1644 7.1644 7.4608 7.4608 7.7962 7.7962 7.8701 7.8701 8.8766 8.8766 8.9749 8.9749 9.2749 9.2749 9.4112 9.4112 9.4956 9.4956 9.5265 9.5265 9.6378 9.6378 k = 0.4762 0.3299-0.0000 ( 7298 PWs) bands (ev): 1.7830 1.7830 2.1371 2.1371 3.3226 3.3226 4.4011 4.4011 4.9095 4.9095 5.2227 5.2227 5.3809 5.3809 5.5688 5.5688 5.6986 5.6986 5.7608 5.7608 5.8352 5.8352 6.5821 6.5821 6.8542 6.8542 7.1611 7.1611 7.4616 7.4616 7.7965 7.7965 7.8680 7.8680 8.8633 8.8633 8.9935 8.9935 9.2785 9.2785 9.4094 9.4094 9.4951 9.4951 9.5280 9.5280 9.6337 9.6337 k = 0.4643 0.3505-0.0000 ( 7300 PWs) bands (ev): 1.7893 1.7893 2.1376 2.1376 3.3006 3.3006 4.4211 4.4211 4.9090 4.9090 5.2135 5.2135 5.3845 5.3845 5.5695 5.5695 5.6931 5.6931 5.7599 5.7599 5.8350 5.8350 6.5926 6.5926 6.8581 6.8581 7.1554 7.1554 7.4631 7.4631 7.7969 7.7969 7.8646 7.8646 8.8480 8.8480 9.0176 9.0176 9.2846 9.2846 9.4066 9.4066 9.4942 9.4942 9.5305 9.5305 9.6272 9.6272 k = 0.4524 0.3712-0.0000 ( 7304 PWs) bands (ev): 1.7981 1.7981 2.1378 2.1378 3.2723 3.2723 4.4468 4.4468 4.9086 4.9086 5.2014 5.2014 5.3894 5.3894 5.5700 5.5700 5.6856 5.6856 5.7589 5.7589 5.8346 5.8346 6.6070 6.6070 6.8633 6.8633 7.1474 7.1474 7.4651 7.4651 7.7973 7.7973 7.8602 7.8602 8.8333 8.8333 9.0445 9.0445 9.2931 9.2931 9.4031 9.4031 9.4926 9.4926 9.5335 9.5335 9.6190 9.6190 k = 0.4405 0.3918-0.0000 ( 7308 PWs) bands (ev): 1.8095 1.8095 2.1375 2.1375 3.2393 3.2393 4.4765 4.4765 4.9086 4.9086 5.1866 5.1866 5.3953 5.3953 5.5700 5.5700 5.6766 5.6766 5.7579 5.7579 5.8343 5.8343 6.6249 6.6249 6.8696 6.8696 7.1368 7.1368 7.4678 7.4678 7.7977 7.7977 7.8550 7.8550 8.8202 8.8202 9.0727 9.0727 9.3038 9.3038 9.3990 9.3990 9.4904 9.4904 9.5367 9.5367 9.6095 9.6095 k = 0.4286 0.4124-0.0000 ( 7310 PWs) bands (ev): 1.8233 1.8233 2.1363 2.1363 3.2036 3.2036 4.5082 4.5082 4.9096 4.9096 5.1697 5.1697 5.4021 5.4021 5.5691 5.5691 5.6666 5.6666 5.7570 5.7570 5.8339 5.8339 6.6460 6.6460 6.8766 6.8766 7.1235 7.1235 7.4710 7.4710 7.7979 7.7979 7.8493 7.8493 8.8093 8.8093 9.1016 9.1016 9.3168 9.3168 9.3944 9.3944 9.4877 9.4877 9.5396 9.5396 9.5993 9.5993 k = 0.4167 0.4330-0.0000 ( 7317 PWs) bands (ev): 1.8395 1.8395 2.1335 2.1335 3.1671 3.1671 4.5401 4.5401 4.9120 4.9120 5.1512 5.1512 5.4097 5.4097 5.5668 5.5668 5.6565 5.6565 5.7563 5.7563 5.8334 5.8334 6.6700 6.6700 6.8841 6.8841 7.1074 7.1074 7.4748 7.4748 7.7979 7.7979 7.8435 7.8435 8.8006 8.8006 9.1306 9.1306 9.3317 9.3317 9.3891 9.3891 9.4847 9.4847 9.5416 9.5416 9.5886 9.5886 k = 0.4048 0.4536-0.0000 ( 7309 PWs) bands (ev): 1.8581 1.8581 2.1285 2.1285 3.1314 3.1314 4.5704 4.5704 4.9166 4.9166 5.1315 5.1315 5.4178 5.4178 5.5625 5.5625 5.6472 5.6472 5.7556 5.7556 5.8330 5.8330 6.6962 6.6962 6.8919 6.8919 7.0884 7.0884 7.4789 7.4789 7.7977 7.7977 7.8378 7.8378 8.7941 8.7941 9.1592 9.1592 9.3484 9.3484 9.3830 9.3830 9.4819 9.4819 9.5420 9.5420 9.5780 9.5780 k = 0.3929 0.4743-0.0000 ( 7319 PWs) bands (ev): 1.8791 1.8791 2.1206 2.1206 3.0984 3.0984 4.5973 4.5973 4.9241 4.9241 5.1110 5.1110 5.4261 5.4261 5.5560 5.5560 5.6395 5.6395 5.7550 5.7550 5.8326 5.8326 6.7244 6.7244 6.8997 6.8997 7.0665 7.0665 7.4832 7.4832 7.7973 7.7973 7.8325 7.8325 8.7896 8.7896 9.1870 9.1870 9.3645 9.3645 9.3779 9.3779 9.4799 9.4799 9.5398 9.5398 9.5677 9.5678 k = 0.3810 0.4949-0.0000 ( 7317 PWs) bands (ev): 1.9024 1.9024 2.1091 2.1091 3.0694 3.0694 4.6196 4.6196 4.9351 4.9351 5.0900 5.0900 5.4345 5.4345 5.5476 5.5476 5.6337 5.6337 5.7546 5.7546 5.8322 5.8322 6.7538 6.7538 6.9075 6.9075 7.0417 7.0417 7.4873 7.4873 7.7968 7.7968 7.8280 7.8280 8.7868 8.7868 9.2135 9.2135 9.3629 9.3629 9.3902 9.3902 9.4792 9.4792 9.5345 9.5345 9.5586 9.5588 k = 0.3690 0.5155-0.0000 ( 7299 PWs) bands (ev): 1.9279 1.9279 2.0933 2.0933 3.0456 3.0456 4.6364 4.6364 4.9496 4.9496 5.0688 5.0688 5.4424 5.4424 5.5382 5.5382 5.6299 5.6299 5.7543 5.7543 5.8319 5.8319 6.7838 6.7838 6.9151 6.9151 7.0144 7.0144 7.4910 7.4910 7.7963 7.7963 7.8244 7.8244 8.7853 8.7853 9.2383 9.2383 9.3520 9.3520 9.4110 9.4110 9.4799 9.4799 9.5261 9.5261 9.5507 9.5511 k = 0.3571 0.5361-0.0000 ( 7291 PWs) bands (ev): 1.9555 1.9555 2.0728 2.0728 3.0281 3.0281 4.6476 4.6476 4.9672 4.9672 5.0478 5.0478 5.4491 5.4491 5.5293 5.5293 5.6275 5.6275 5.7540 5.7540 5.8316 5.8316 6.8130 6.8130 6.9222 6.9222 6.9858 6.9858 7.4939 7.4939 7.7959 7.7959 7.8218 7.8218 8.7848 8.7848 9.2609 9.2609 9.3389 9.3389 9.4326 9.4326 9.4819 9.4819 9.5158 9.5159 9.5434 9.5444 k = 0.3452 0.5567-0.0000 ( 7293 PWs) bands (ev): 1.9852 1.9852 2.0473 2.0473 3.0175 3.0175 4.6537 4.6537 4.9866 4.9866 5.0272 5.0272 5.4537 5.4537 5.5228 5.5228 5.6263 5.6263 5.7538 5.7538 5.8315 5.8315 6.8388 6.8388 6.9278 6.9278 6.9593 6.9593 7.4958 7.4958 7.7956 7.7956 7.8203 7.8203 8.7847 8.7847 9.2803 9.2803 9.3248 9.3248 9.4519 9.4519 9.4843 9.4843 9.5059 9.5059 9.5378 9.5384 k = 0.3333 0.5774-0.0000 ( 7287 PWs) bands (ev): 2.0160 2.0160 2.0179 2.0179 3.0140 3.0140 4.6555 4.6555 5.0040 5.0040 5.0098 5.0098 5.4553 5.4553 5.5204 5.5204 5.6259 5.6259 5.7538 5.7538 5.8314 5.8314 6.8515 6.8515 6.9282 6.9282 6.9478 6.9478 7.4964 7.4964 7.7955 7.7955 7.8198 7.8198 8.7847 8.7847 9.2907 9.2907 9.3161 9.3161 9.4607 9.4607 9.4862 9.4863 9.5010 9.5010 9.5353 9.5354 k = 0.3333 0.5774-0.0000 ( 7287 PWs) bands (ev): 2.0160 2.0160 2.0179 2.0179 3.0140 3.0140 4.6555 4.6555 5.0040 5.0040 5.0098 5.0098 5.4553 5.4553 5.5204 5.5204 5.6259 5.6259 5.7538 5.7538 5.8314 5.8314 6.8515 6.8515 6.9282 6.9282 6.9478 6.9478 7.4964 7.4964 7.7955 7.7955 7.8198 7.8198 8.7847 8.7847 9.2907 9.2907 9.3161 9.3161 9.4606 9.4607 9.4862 9.4862 9.5010 9.5010 9.5353 9.5353 k = 0.3210 0.5560-0.0000 ( 7287 PWs) bands (ev): 1.9807 1.9807 2.0519 2.0519 3.0177 3.0177 4.6539 4.6539 4.9866 4.9866 5.0268 5.0268 5.4540 5.4540 5.5228 5.5228 5.6263 5.6263 5.7538 5.7538 5.8315 5.8315 6.8353 6.8353 6.9360 6.9360 6.9544 6.9544 7.4957 7.4957 7.7956 7.7956 7.8203 7.8203 8.7846 8.7846 9.2800 9.2800 9.3251 9.3251 9.4529 9.4529 9.4827 9.4827 9.5021 9.5022 9.5409 9.5419 k = 0.3086 0.5346-0.0000 ( 7287 PWs) bands (ev): 1.9403 1.9403 2.0887 2.0887 3.0284 3.0284 4.6497 4.6497 4.9676 4.9676 5.0439 5.0439 5.4514 5.4514 5.5290 5.5290 5.6275 5.6275 5.7540 5.7540 5.8317 5.8317 6.7992 6.7992 6.9485 6.9485 6.9722 6.9722 7.4936 7.4936 7.7960 7.7960 7.8214 7.8214 8.7841 8.7841 9.2614 9.2614 9.3394 9.3394 9.4363 9.4363 9.4753 9.4753 9.4975 9.4975 9.5528 9.5552 k = 0.2963 0.5132-0.0000 ( 7297 PWs) bands (ev): 1.8964 1.8964 2.1273 2.1273 3.0456 3.0456 4.6438 4.6438 4.9496 4.9496 5.0573 5.0573 5.4495 5.4495 5.5375 5.5375 5.6295 5.6295 5.7544 5.7544 5.8320 5.8320 6.7554 6.7554 6.9569 6.9569 6.9975 6.9975 7.4901 7.4901 7.7967 7.7967 7.8228 7.8228 8.7831 8.7831 9.2409 9.2409 9.3532 9.3532 9.4158 9.4158 9.4662 9.4662 9.4889 9.4889 9.5652 9.5661 k = 0.2840 0.4918-0.0000 ( 7297 PWs) bands (ev): 1.8499 1.8499 2.1676 2.1676 3.0684 3.0684 4.6368 4.6368 4.9329 4.9329 5.0664 5.0664 5.4493 5.4493 5.5470 5.5470 5.6328 5.6328 5.7549 5.7549 5.8324 5.8324 6.7078 6.7078 6.9633 6.9633 7.0241 7.0241 7.4855 7.4855 7.7978 7.7978 7.8242 7.8242 8.7819 8.7819 9.2197 9.2197 9.3653 9.3653 9.3940 9.3940 9.4559 9.4559 9.4783 9.4783 9.5750 9.5777 k = 0.2716 0.4704-0.0000 ( 7295 PWs) bands (ev): 1.8015 1.8015 2.2093 2.2093 3.0961 3.0961 4.6293 4.6293 4.9175 4.9175 5.0710 5.0710 5.4509 5.4509 5.5567 5.5567 5.6377 5.6377 5.7556 5.7556 5.8330 5.8330 6.6576 6.6576 6.9687 6.9687 7.0492 7.0492 7.4799 7.4799 7.7995 7.7995 7.8253 7.8253 8.7805 8.7805 9.1981 9.1981 9.3646 9.3646 9.3822 9.3822 9.4448 9.4448 9.4662 9.4662 9.5898 9.5899 k = 0.2593 0.4491-0.0000 ( 7295 PWs) bands (ev): 1.7522 1.7522 2.2524 2.2524 3.1278 3.1278 4.6218 4.6218 4.9036 4.9036 5.0714 5.0714 5.4543 5.4543 5.5657 5.5657 5.6449 5.6449 5.7564 5.7564 5.8337 5.8337 6.6057 6.6057 6.9730 6.9730 7.0719 7.0719 7.4733 7.4733 7.8021 7.8021 7.8260 7.8260 8.7792 8.7792 9.1763 9.1763 9.3421 9.3421 9.3888 9.3888 9.4337 9.4337 9.4534 9.4534 9.6064 9.6064 k = 0.2469 0.4277-0.0000 ( 7291 PWs) bands (ev): 1.7024 1.7024 2.2966 2.2966 3.1628 3.1628 4.6148 4.6148 4.8911 4.8911 5.0683 5.0683 5.4587 5.4587 5.5733 5.5733 5.6547 5.6547 5.7575 5.7575 5.8344 5.8344 6.5524 6.5524 6.9760 6.9760 7.0913 7.0913 7.4657 7.4657 7.8057 7.8057 7.8265 7.8265 8.7783 8.7783 9.1544 9.1544 9.3174 9.3174 9.3903 9.3903 9.4231 9.4231 9.4429 9.4429 9.6231 9.6231 k = 0.2346 0.4063-0.0000 ( 7305 PWs) bands (ev): 1.6527 1.6527 2.3417 2.3417 3.2004 3.2004 4.6087 4.6087 4.8803 4.8803 5.0623 5.0623 5.4637 5.4637 5.5791 5.5791 5.6670 5.6670 5.7589 5.7589 5.8353 5.8353 6.4982 6.4982 6.9777 6.9777 7.1069 7.1069 7.4570 7.4570 7.8104 7.8104 7.8276 7.8276 8.7781 8.7781 9.1325 9.1325 9.2926 9.2926 9.3818 9.3818 9.4096 9.4096 9.4416 9.4416 9.6392 9.6392 k = 0.2222 0.3849-0.0000 ( 7305 PWs) bands (ev): 1.6037 1.6037 2.3875 2.3875 3.2399 3.2399 4.6038 4.6038 4.8710 4.8710 5.0542 5.0542 5.4689 5.4689 5.5831 5.5831 5.6813 5.6813 5.7605 5.7605 5.8363 5.8363 6.4434 6.4434 6.9777 6.9777 7.1182 7.1182 7.4469 7.4469 7.8156 7.8156 7.8308 7.8308 8.7785 8.7785 9.1104 9.1104 9.2681 9.2681 9.3663 9.3663 9.3918 9.3918 9.4474 9.4474 9.6540 9.6540 k = 0.2099 0.3635-0.0000 ( 7291 PWs) bands (ev): 1.5558 1.5558 2.4338 2.4338 3.2806 3.2806 4.6006 4.6006 4.8633 4.8633 5.0446 5.0446 5.4740 5.4740 5.5858 5.5858 5.6966 5.6966 5.7626 5.7626 5.8374 5.8374 6.3883 6.3883 6.9761 6.9761 7.1250 7.1250 7.4348 7.4348 7.8204 7.8204 7.8381 7.8381 8.7796 8.7796 9.0882 9.0882 9.2442 9.2442 9.3473 9.3473 9.3719 9.3719 9.4550 9.4550 9.6671 9.6671 k = 0.1975 0.3421-0.0000 ( 7289 PWs) bands (ev): 1.5092 1.5092 2.4803 2.4803 3.3219 3.3219 4.5995 4.5995 4.8572 4.8572 5.0342 5.0342 5.4787 5.4787 5.5873 5.5873 5.7119 5.7119 5.7652 5.7652 5.8385 5.8385 6.3332 6.3332 6.9728 6.9728 7.1270 7.1270 7.4204 7.4204 7.8256 7.8256 7.8497 7.8497 8.7813 8.7813 9.0657 9.0657 9.2211 9.2211 9.3265 9.3265 9.3508 9.3508 9.4621 9.4621 9.6781 9.6781 k = 0.1852 0.3208-0.0000 ( 7289 PWs) bands (ev): 1.4644 1.4644 2.5267 2.5267 3.3631 3.3631 4.6008 4.6008 4.8528 4.8528 5.0233 5.0233 5.4831 5.4831 5.5880 5.5880 5.7260 5.7260 5.7687 5.7687 5.8397 5.8397 6.2785 6.2785 6.9679 6.9679 7.1245 7.1245 7.4031 7.4031 7.8330 7.8330 7.8649 7.8649 8.7833 8.7833 9.0428 9.0428 9.1989 9.1989 9.3044 9.3044 9.3289 9.3289 9.4679 9.4679 9.6868 9.6868 k = 0.1728 0.2994-0.0000 ( 7287 PWs) bands (ev): 1.4216 1.4216 2.5726 2.5726 3.4036 3.4036 4.6048 4.6048 4.8499 4.8499 5.0122 5.0122 5.4872 5.4872 5.5880 5.5880 5.7378 5.7378 5.7734 5.7734 5.8409 5.8409 6.2244 6.2244 6.9615 6.9615 7.1179 7.1179 7.3828 7.3828 7.8436 7.8436 7.8832 7.8832 8.7853 8.7853 9.0195 9.0195 9.1777 9.1777 9.2815 9.2815 9.3067 9.3067 9.4722 9.4722 9.6933 9.6933 k = 0.1605 0.2780-0.0000 ( 7287 PWs) bands (ev): 1.3810 1.3810 2.6179 2.6179 3.4427 3.4427 4.6119 4.6119 4.8486 4.8486 5.0013 5.0013 5.4909 5.4909 5.5874 5.5874 5.7467 5.7467 5.7793 5.7793 5.8423 5.8423 6.1714 6.1714 6.9541 6.9541 7.1075 7.1075 7.3595 7.3595 7.8582 7.8582 7.9040 7.9040 8.7870 8.7870 8.9957 8.9957 9.1577 9.1577 9.2580 9.2580 9.2846 9.2846 9.4751 9.4751 9.6980 9.6980 k = 0.1481 0.2566-0.0000 ( 7293 PWs) bands (ev): 1.3428 1.3428 2.6621 2.6621 3.4799 3.4799 4.6222 4.6222 4.8488 4.8488 4.9908 4.9908 5.4943 5.4943 5.5862 5.5862 5.7527 5.7527 5.7855 5.7855 5.8437 5.8437 6.1197 6.1197 6.9459 6.9459 7.0941 7.0941 7.3334 7.3334 7.8768 7.8768 7.9270 7.9270 8.7878 8.7878 8.9715 8.9715 9.1389 9.1389 9.2338 9.2338 9.2629 9.2629 9.4768 9.4768 9.7014 9.7014 k = 0.1358 0.2352-0.0000 ( 7293 PWs) bands (ev): 1.3071 1.3071 2.7048 2.7048 3.5147 3.5147 4.6358 4.6358 4.8503 4.8503 4.9806 4.9806 5.4976 5.4976 5.5845 5.5845 5.7570 5.7570 5.7909 5.7909 5.8451 5.8451 6.0698 6.0698 6.9376 6.9376 7.0783 7.0783 7.3051 7.3051 7.8993 7.8993 7.9518 7.9518 8.7877 8.7877 8.9470 8.9470 9.1215 9.1215 9.2089 9.2089 9.2420 9.2420 9.4780 9.4780 9.7039 9.7039 k = 0.1235 0.2138-0.0000 ( 7299 PWs) bands (ev): 1.2741 1.2741 2.7456 2.7456 3.5467 3.5467 4.6528 4.6528 4.8530 4.8530 4.9711 4.9711 5.5006 5.5006 5.5821 5.5821 5.7600 5.7600 5.7942 5.7942 5.8466 5.8466 6.0222 6.0222 6.9295 6.9295 7.0610 7.0610 7.2751 7.2751 7.9251 7.9251 7.9777 7.9777 8.7861 8.7861 8.9222 8.9222 9.1054 9.1054 9.1833 9.1833 9.2223 9.2223 9.4793 9.4793 9.7060 9.7060 k = 0.1111 0.1925-0.0000 ( 7277 PWs) bands (ev): 1.2439 1.2439 2.7843 2.7843 3.5756 3.5756 4.6728 4.6728 4.8568 4.8568 4.9623 4.9623 5.5035 5.5035 5.5792 5.5792 5.7625 5.7625 5.7949 5.7949 5.8479 5.8479 5.9775 5.9775 6.9222 6.9222 7.0428 7.0428 7.2442 7.2442 7.9539 7.9539 8.0045 8.0045 8.7830 8.7830 8.8977 8.8977 9.0906 9.0906 9.1570 9.1570 9.2038 9.2038 9.4811 9.4811 9.7079 9.7079 k = 0.0988 0.1711-0.0000 ( 7273 PWs) bands (ev): 1.2167 1.2167 2.8203 2.8203 3.6011 3.6011 4.6954 4.6954 4.8614 4.8614 4.9543 4.9543 5.5063 5.5063 5.5758 5.5758 5.7644 5.7644 5.7926 5.7926 5.8485 5.8485 5.9367 5.9367 6.9163 6.9163 7.0245 7.0245 7.2130 7.2130 7.9846 7.9846 8.0313 8.0313 8.7782 8.7782 8.8736 8.8736 9.0774 9.0774 9.1301 9.1301 9.1869 9.1869 9.4840 9.4840 9.7097 9.7097 k = 0.0864 0.1497-0.0000 ( 7271 PWs) bands (ev): 1.1924 1.1924 2.8533 2.8533 3.6233 3.6233 4.7200 4.7200 4.8666 4.8666 4.9470 4.9470 5.5087 5.5087 5.5718 5.5718 5.7658 5.7658 5.7873 5.7873 5.8476 5.8476 5.9014 5.9014 6.9122 6.9122 7.0068 7.0068 7.1821 7.1821 8.0166 8.0166 8.0578 8.0578 8.7716 8.7716 8.8507 8.8507 9.0656 9.0656 9.1032 9.1032 9.1716 9.1716 9.4882 9.4882 9.7114 9.7114 k = 0.0741 0.1283-0.0000 ( 7263 PWs) bands (ev): 1.1713 1.1713 2.8828 2.8828 3.6420 3.6420 4.7458 4.7458 4.8718 4.8718 4.9407 4.9407 5.5107 5.5107 5.5677 5.5677 5.7664 5.7664 5.7792 5.7792 5.8419 5.8419 5.8759 5.8759 6.9100 6.9100 6.9903 6.9903 7.1522 7.1522 8.0487 8.0487 8.0833 8.0833 8.7631 8.7631 8.8296 8.8296 9.0553 9.0553 9.0770 9.0770 9.1581 9.1581 9.4935 9.4935 9.7127 9.7127 k = 0.0617 0.1069-0.0000 ( 7259 PWs) bands (ev): 1.1533 1.1533 2.9086 2.9086 3.6574 3.6574 4.7716 4.7716 4.8766 4.8766 4.9355 4.9355 5.5120 5.5120 5.5640 5.5640 5.7619 5.7619 5.7723 5.7723 5.8276 5.8276 5.8653 5.8653 6.9099 6.9099 6.9758 6.9758 7.1238 7.1238 8.0797 8.0797 8.1070 8.1070 8.7529 8.7529 8.8110 8.8110 9.0464 9.0464 9.0524 9.0524 9.1465 9.1465 9.4997 9.4997 9.7134 9.7134 k = 0.0494 0.0855-0.0000 ( 7251 PWs) bands (ev): 1.1385 1.1385 2.9302 2.9302 3.6697 3.6697 4.7964 4.7964 4.8802 4.8802 4.9315 4.9315 5.5121 5.5121 5.5613 5.5613 5.7483 5.7483 5.7714 5.7714 5.8122 5.8122 5.8626 5.8626 6.9116 6.9116 6.9639 6.9639 7.0975 7.0975 8.1083 8.1083 8.1283 8.1283 8.7415 8.7415 8.7953 8.7953 9.0300 9.0300 9.0396 9.0396 9.1370 9.1370 9.5063 9.5063 9.7133 9.7133 k = 0.0370 0.0642-0.0000 ( 7249 PWs) bands (ev): 1.1270 1.1270 2.9473 2.9473 3.6791 3.6791 4.8190 4.8190 4.8817 4.8817 4.9289 4.9289 5.5110 5.5110 5.5601 5.5601 5.7326 5.7326 5.7718 5.7718 5.8006 5.8006 5.8619 5.8619 6.9144 6.9144 6.9553 6.9553 7.0743 7.0743 8.1328 8.1328 8.1464 8.1464 8.7302 8.7302 8.7828 8.7828 9.0116 9.0116 9.0339 9.0339 9.1294 9.1294 9.5126 9.5126 9.7124 9.7124 k = 0.0247 0.0428-0.0000 ( 7249 PWs) bands (ev): 1.1187 1.1187 2.9597 2.9597 3.6856 3.6856 4.8385 4.8385 4.8803 4.8803 4.9278 4.9278 5.5091 5.5091 5.5602 5.5602 5.7188 5.7188 5.7722 5.7722 5.7928 5.7928 5.8618 5.8618 6.9168 6.9168 6.9507 6.9507 7.0551 7.0551 8.1513 8.1513 8.1606 8.1606 8.7206 8.7206 8.7736 8.7736 8.9978 8.9978 9.0299 9.0299 9.1240 9.1240 9.5178 9.5178 9.7110 9.7110 k = 0.0123 0.0214-0.0000 ( 7251 PWs) bands (ev): 1.1137 1.1137 2.9673 2.9673 3.6895 3.6895 4.8542 4.8542 4.8757 4.8757 4.9277 4.9277 5.5074 5.5074 5.5610 5.5610 5.7094 5.7094 5.7725 5.7725 5.7883 5.7883 5.8618 5.8618 6.9180 6.9180 6.9498 6.9498 7.0420 7.0420 8.1625 8.1625 8.1702 8.1702 8.7142 8.7142 8.7678 8.7678 8.9893 8.9893 9.0275 9.0275 9.1207 9.1207 9.5213 9.5213 9.7098 9.7098 k = 0.0000 0.0000 0.0000 ( 7215 PWs) bands (ev): 1.1121 1.1121 2.9698 2.9698 3.6908 3.6908 4.8637 4.8637 4.8700 4.8700 4.9277 4.9277 5.5068 5.5068 5.5613 5.5613 5.7062 5.7062 5.7727 5.7727 5.7868 5.7868 5.8619 5.8619 6.9182 6.9182 6.9501 6.9501 7.0372 7.0372 8.1661 8.1661 8.1738 8.1738 8.7120 8.7120 8.7658 8.7658 8.9864 8.9864 9.0267 9.0267 9.1197 9.1197 9.5226 9.5226 9.7093 9.7093 k = 0.0000 0.0000 0.0000 ( 7215 PWs) bands (ev): 1.1121 1.1121 2.9698 2.9698 3.6908 3.6908 4.8637 4.8637 4.8700 4.8700 4.9277 4.9277 5.5068 5.5068 5.5613 5.5613 5.7062 5.7062 5.7727 5.7727 5.7868 5.7868 5.8619 5.8619 6.9182 6.9182 6.9501 6.9501 7.0372 7.0372 8.1661 8.1661 8.1738 8.1738 8.7120 8.7120 8.7658 8.7658 8.9864 8.9864 9.0267 9.0267 9.1197 9.1197 9.5226 9.5226 9.7093 9.7093 k = 0.0000 0.0000 0.0247 ( 7257 PWs) bands (ev): 1.1138 1.1138 2.9705 2.9705 3.6922 3.6922 4.8647 4.8647 4.8707 4.8722 4.9292 4.9292 5.5077 5.5094 5.5631 5.5631 5.6950 5.7151 5.7608 5.7608 5.7994 5.7994 5.8543 5.8728 6.9180 6.9186 6.9501 6.9501 7.0382 7.0382 8.1649 8.1652 8.1726 8.1726 8.7086 8.7096 8.7628 8.7628 8.9591 8.9591 9.0503 9.0503 9.1161 9.1161 9.5211 9.5211 9.6986 9.7177 k = 0.0000 0.0000 0.0494 ( 7275 PWs) bands (ev): 1.1190 1.1190 2.9727 2.9727 3.6964 3.6964 4.8678 4.8678 4.8743 4.8774 4.9336 4.9336 5.5122 5.5155 5.5685 5.5685 5.6827 5.7207 5.7445 5.7445 5.8178 5.8178 5.8514 5.8864 6.9180 6.9191 6.9502 6.9502 7.0411 7.0411 8.1614 8.1622 8.1692 8.1692 8.6997 8.7018 8.7537 8.7537 8.9151 8.9151 9.0832 9.0832 9.1057 9.1057 9.5169 9.5169 9.6862 9.7224 k = 0.0000 0.0000 0.0741 ( 7275 PWs) bands (ev): 1.1277 1.1277 2.9763 2.9763 3.7034 3.7034 4.8729 4.8729 4.8807 4.8854 4.9410 4.9410 5.5203 5.5249 5.5774 5.5774 5.6699 5.7220 5.7287 5.7287 5.8375 5.8375 5.8541 5.9019 6.9181 6.9198 6.9504 6.9504 7.0458 7.0458 8.1559 8.1570 8.1636 8.1636 8.6855 8.6886 8.7389 8.7389 8.8666 8.8666 9.0881 9.0881 9.1134 9.1134 9.5097 9.5097 9.6719 9.7217 k = 0.0000 0.0000 0.0988 ( 7287 PWs) bands (ev): 1.1398 1.1398 2.9814 2.9814 3.7132 3.7132 4.8800 4.8800 4.8900 4.8963 4.9512 4.9512 5.5317 5.5376 5.5895 5.5895 5.6571 5.7135 5.7135 5.7191 5.8580 5.8580 5.8624 5.9190 6.9184 6.9207 6.9507 6.9507 7.0524 7.0524 8.1482 8.1497 8.1558 8.1558 8.6663 8.6705 8.7187 8.7187 8.8148 8.8148 9.0641 9.0641 9.1394 9.1394 9.4998 9.4998 9.6556 9.7067 k = 0.0000 0.0000 0.1235 ( 7311 PWs) bands (ev): 1.1554 1.1554 2.9879 2.9879 3.7258 3.7258 4.8890 4.8890 4.9019 4.9099 4.9642 4.9642 5.5466 5.5529 5.6046 5.6046 5.6450 5.6996 5.6996 5.7128 5.8754 5.8795 5.8795 5.9374 6.9189 6.9218 6.9511 6.9511 7.0606 7.0606 8.1385 8.1403 8.1458 8.1458 8.6427 8.6478 8.6936 8.6936 8.7603 8.7603 9.0335 9.0335 9.1605 9.1605 9.4875 9.4875 9.6369 9.6814 k = 0.0000 0.0000 0.1482 ( 7311 PWs) bands (ev): 1.1744 1.1744 2.9958 2.9958 3.7411 3.7411 4.9000 4.9000 4.9164 4.9262 4.9798 4.9798 5.5647 5.5694 5.6213 5.6213 5.6351 5.6879 5.6879 5.7043 5.8922 5.9019 5.9019 5.9571 6.9196 6.9232 6.9517 6.9517 7.0704 7.0704 8.1268 8.1290 8.1338 8.1338 8.6151 8.6213 8.6643 8.6643 8.7037 8.7037 8.9968 8.9968 9.1760 9.1760 9.4733 9.4733 9.6156 9.6557 k = 0.0000 0.0000 0.1729 ( 7299 PWs) bands (ev): 1.1968 1.1968 3.0052 3.0052 3.7590 3.7590 4.9128 4.9128 4.9333 4.9451 4.9978 4.9978 5.5823 5.5858 5.6323 5.6355 5.6355 5.6826 5.6826 5.6945 5.9119 5.9254 5.9254 5.9779 6.9205 6.9249 6.9525 6.9525 7.0814 7.0814 8.1132 8.1157 8.1198 8.1198 8.5842 8.5914 8.6307 8.6307 8.6457 8.6457 8.9543 8.9543 9.1845 9.1845 9.4586 9.4586 9.5915 9.6268 k = 0.0000 0.0000 0.1976 ( 7299 PWs) bands (ev): 1.2226 1.2226 3.0159 3.0159 3.7797 3.7797 4.9274 4.9274 4.9524 4.9662 5.0181 5.0181 5.5835 5.6094 5.6381 5.6381 5.6445 5.6844 5.6927 5.6927 5.9339 5.9498 5.9498 5.9998 6.9217 6.9270 6.9535 6.9535 7.0935 7.0935 8.0977 8.1005 8.1040 8.1040 8.5507 8.5588 8.5827 8.5827 8.5978 8.5978 8.9063 8.9063 9.1848 9.1848 9.4448 9.4448 9.5646 9.5950 k = 0.0000 0.0000 0.2223 ( 7305 PWs) bands (ev): 1.2518 1.2518 3.0280 3.0280 3.8029 3.8029 4.9437 4.9437 4.9735 4.9896 5.0404 5.0404 5.5756 5.6306 5.6306 5.6337 5.6689 5.6761 5.7163 5.7163 5.9578 5.9752 5.9752 6.0228 6.9232 6.9294 6.9548 6.9548 7.1064 7.1064 8.0804 8.0836 8.0863 8.0863 8.5152 8.5218 8.5218 8.5242 8.5592 8.5592 8.8533 8.8533 9.1753 9.1753 9.4336 9.4336 9.5349 9.5606 k = 0.0000 0.0000 0.2470 ( 7298 PWs) bands (ev): 1.2842 1.2842 3.0415 3.0415 3.8287 3.8287 4.9615 4.9615 4.9963 5.0148 5.0644 5.0644 5.5647 5.6203 5.6203 5.6474 5.6809 5.6993 5.7463 5.7463 5.9834 6.0016 6.0016 6.0468 6.9251 6.9323 6.9565 6.9565 7.1198 7.1198 8.0615 8.0648 8.0670 8.0670 8.4593 8.4593 8.4785 8.4883 8.5198 8.5198 8.7957 8.7957 9.1554 9.1554 9.4259 9.4259 9.5025 9.5242 k = 0.0000 0.0000 0.2717 ( 7298 PWs) bands (ev): 1.3200 1.3200 3.0562 3.0562 3.8570 3.8570 4.9808 4.9808 5.0206 5.0418 5.0899 5.0899 5.5528 5.6095 5.6095 5.6417 5.7075 5.7336 5.7800 5.7800 6.0104 6.0291 6.0291 6.0718 6.9275 6.9358 6.9586 6.9586 7.1334 7.1334 8.0409 8.0445 8.0461 8.0461 8.3959 8.3959 8.4412 8.4516 8.4797 8.4797 8.7340 8.7340 9.1256 9.1256 9.4209 9.4209 9.4676 9.4867 k = 0.0000 0.0000 0.2964 ( 7322 PWs) bands (ev): 1.3591 1.3591 3.0723 3.0723 3.8878 3.8878 5.0013 5.0013 5.0461 5.0701 5.1165 5.1165 5.5408 5.5989 5.5989 5.6315 5.7413 5.7707 5.8167 5.8167 6.0388 6.0575 6.0575 6.0977 6.9304 6.9399 6.9614 6.9614 7.1465 7.1465 8.0189 8.0225 8.0238 8.0238 8.3321 8.3321 8.4040 8.4150 8.4395 8.4395 8.6686 8.6686 9.0873 9.0873 9.4133 9.4133 9.4305 9.4526 k = 0.0000 0.0000 0.3211 ( 7322 PWs) bands (ev): 1.4013 1.4013 3.0896 3.0896 3.9208 3.9208 5.0231 5.0231 5.0725 5.0995 5.1438 5.1438 5.5288 5.5890 5.5890 5.6204 5.7783 5.8104 5.8557 5.8557 6.0682 6.0867 6.0867 6.1244 6.9340 6.9447 6.9647 6.9647 7.1590 7.1590 7.9955 7.9990 8.0001 8.0001 8.2682 8.2682 8.3677 8.3791 8.4000 8.4000 8.5999 8.5999 9.0423 9.0423 9.3873 9.3873 9.3915 9.4369 k = 0.0000 0.0000 0.3458 ( 7322 PWs) bands (ev): 1.4468 1.4468 3.1082 3.1082 3.9562 3.9562 5.0458 5.0458 5.0993 5.1297 5.1713 5.1713 5.5169 5.5799 5.5799 5.6093 5.8177 5.8522 5.8969 5.8969 6.0985 6.1167 6.1167 6.1517 6.9384 6.9504 6.9689 6.9689 7.1702 7.1702 7.9708 7.9741 7.9751 7.9751 8.2045 8.2045 8.3330 8.3445 8.3619 8.3619 8.5284 8.5284 8.9921 8.9921 9.3469 9.3469 9.3507 9.3991 k = 0.0000 0.0000 0.3705 ( 7310 PWs) bands (ev): 1.4953 1.4953 3.1279 3.1279 3.9937 3.9937 5.0694 5.0694 5.1263 5.1603 5.1987 5.1987 5.5054 5.5719 5.5719 5.5984 5.8591 5.8958 5.9400 5.9400 6.1293 6.1471 6.1471 6.1794 6.9438 6.9570 6.9741 6.9741 7.1795 7.1795 7.9450 7.9480 7.9491 7.9491 8.1412 8.1412 8.3005 8.3119 8.3257 8.3257 8.4546 8.4546 8.9379 8.9379 9.3025 9.3025 9.3087 9.3551 k = 0.0000 0.0000 0.3952 ( 7298 PWs) bands (ev): 1.5470 1.5470 3.1488 3.1488 4.0332 4.0332 5.0936 5.0936 5.1531 5.1908 5.2255 5.2255 5.4943 5.5652 5.5652 5.5879 5.9024 5.9411 5.9847 5.9847 6.1602 6.1776 6.1776 6.2071 6.9501 6.9647 6.9803 6.9803 7.1863 7.1863 7.9184 7.9209 7.9222 7.9222 8.0786 8.0786 8.2708 8.2819 8.2922 8.2922 8.3790 8.3790 8.8807 8.8807 9.2565 9.2565 9.2655 9.3102 k = 0.0000 0.0000 0.4199 ( 7298 PWs) bands (ev): 1.6017 1.6017 3.1708 3.1708 4.0748 4.0748 5.1182 5.1182 5.1792 5.2208 5.2510 5.2510 5.4837 5.5600 5.5600 5.5779 5.9472 5.9878 6.0308 6.0308 6.1908 6.2078 6.2078 6.2345 6.9577 6.9736 6.9877 6.9877 7.1901 7.1901 7.8914 7.8933 7.8947 7.8947 8.0172 8.0172 8.2443 8.2551 8.2610 8.2611 8.3027 8.3027 8.8214 8.8214 9.2098 9.2098 9.2216 9.2646 k = 0.0000 0.0000 0.4446 ( 7286 PWs) bands (ev): 1.6594 1.6594 3.1938 3.1938 4.1182 4.1182 5.1429 5.1429 5.2044 5.2499 5.2750 5.2750 5.4739 5.5567 5.5567 5.5685 5.9935 6.0355 6.0781 6.0781 6.2206 6.2372 6.2372 6.2612 6.9665 6.9837 6.9964 6.9964 7.1900 7.1900 7.8645 7.8657 7.8671 7.8671 7.9572 7.9572 8.2170 8.2170 8.2216 8.2318 8.2418 8.2418 8.7604 8.7604 9.1628 9.1628 9.1772 9.2186 k = 0.0000 0.0000 0.4693 ( 7298 PWs) bands (ev): 1.7200 1.7200 3.2179 3.2179 4.1632 4.1632 5.1674 5.1674 5.2281 5.2775 5.2970 5.2970 5.4651 5.5553 5.5553 5.5598 6.0410 6.0842 6.1266 6.1266 6.2489 6.2653 6.2653 6.2866 6.9766 6.9949 7.0064 7.0064 7.1852 7.1852 7.8382 7.8388 7.8399 7.8399 7.8991 7.8991 8.1406 8.1406 8.2028 8.2124 8.2169 8.2169 8.6983 8.6983 9.1158 9.1158 9.1325 9.1725 k = 0.0000 0.0000 0.4940 ( 7298 PWs) bands (ev): 1.7835 1.7835 3.2428 3.2428 4.2099 4.2099 5.1912 5.1912 5.2502 5.3027 5.3168 5.3168 5.4578 5.5520 5.5562 5.5562 6.0896 6.1334 6.1759 6.1759 6.2753 6.2913 6.2913 6.3103 6.9879 7.0072 7.0176 7.0176 7.1752 7.1752 7.8134 7.8136 7.8141 7.8141 7.8431 7.8431 8.0609 8.0609 8.1882 8.1972 8.1992 8.1992 8.6354 8.6354 9.0690 9.0690 9.0879 9.1265 k = 0.0000 0.0000 0.5187 ( 7298 PWs) bands (ev): 1.8498 1.8498 3.2687 3.2687 4.2579 4.2579 5.2138 5.2138 5.2701 5.3247 5.3347 5.3347 5.4527 5.5452 5.5593 5.5593 6.1390 6.1829 6.2259 6.2259 6.2991 6.3149 6.3149 6.3320 7.0001 7.0201 7.0296 7.0296 7.1592 7.1592 7.7896 7.7896 7.7905 7.7905 7.7911 7.7911 7.9807 7.9807 8.1779 8.1863 8.1865 8.1865 8.5722 8.5722 9.0228 9.0228 9.0435 9.0810 k = 0.0000 0.0000 0.5434 ( 7286 PWs) bands (ev): 1.9189 1.9189 3.2953 3.2953 4.3072 4.3072 5.2345 5.2345 5.2878 5.3421 5.3511 5.3511 5.4509 5.5396 5.5645 5.5645 6.1890 6.2319 6.2763 6.2763 6.3200 6.3357 6.3357 6.3516 7.0128 7.0333 7.0419 7.0419 7.1365 7.1365 7.7391 7.7391 7.7699 7.7699 7.7722 7.7724 7.9008 7.9008 8.1718 8.1788 8.1788 8.1798 8.5088 8.5088 8.9775 8.9775 8.9998 9.0361 k = 0.0000 0.0000 0.5681 ( 7280 PWs) bands (ev): 1.9906 1.9906 3.3227 3.3227 4.3575 4.3575 5.2525 5.2525 5.3028 5.3536 5.3671 5.3671 5.4535 5.5353 5.5713 5.5713 6.2391 6.2795 6.3256 6.3256 6.3375 6.3542 6.3542 6.3695 7.0254 7.0459 7.0539 7.0539 7.1069 7.1069 7.6916 7.6916 7.7528 7.7528 7.7579 7.7587 7.8226 7.8226 8.1701 8.1759 8.1759 8.1777 8.4455 8.4455 8.9334 8.9334 8.9569 8.9921 k = 0.0000 0.0000 0.5928 ( 7280 PWs) bands (ev): 2.0650 2.0650 3.3507 3.3507 4.4086 4.4086 5.2671 5.2671 5.3151 5.3590 5.3837 5.3837 5.4608 5.5323 5.5793 5.5793 6.2889 6.3226 6.3516 6.3605 6.3605 6.3834 6.3834 6.3880 7.0373 7.0574 7.0648 7.0648 7.0701 7.0701 7.6471 7.6471 7.7262 7.7262 7.7492 7.7511 7.7604 7.7604 8.1726 8.1777 8.1777 8.1801 8.3824 8.3824 8.8907 8.8907 8.9151 8.9494 k = 0.0000 0.0000 0.6175 ( 7298 PWs) bands (ev): 2.1419 2.1419 3.3793 3.3793 4.4602 4.4602 5.2777 5.2777 5.3247 5.3594 5.4016 5.4016 5.4713 5.5305 5.5877 5.5877 6.3380 6.3543 6.3621 6.3727 6.3727 6.4135 6.4309 6.4309 7.0263 7.0263 7.0480 7.0672 7.0737 7.0737 7.6052 7.6052 7.6569 7.6569 7.7468 7.7487 7.7487 7.7505 8.1792 8.1840 8.1840 8.1868 8.3197 8.3197 8.8498 8.8498 8.8748 8.9082 k = 0.0000 0.0000 0.6422 ( 7298 PWs) bands (ev): 2.2213 2.2213 3.4083 3.4083 4.5121 4.5121 5.2848 5.2848 5.3317 5.3568 5.4212 5.4212 5.4834 5.5300 5.5963 5.5963 6.3692 6.3706 6.3792 6.3792 6.3856 6.4496 6.4793 6.4793 6.9760 6.9760 7.0573 7.0750 7.0805 7.0805 7.5646 7.5646 7.5821 7.5821 7.7512 7.7526 7.7526 7.7573 8.1897 8.1943 8.1943 8.1977 8.2578 8.2578 8.8111 8.8111 8.8364 8.8688 k = 0.0000 0.0000 0.6669 ( 7298 PWs) bands (ev): 2.3031 2.3031 3.4378 3.4378 4.5640 4.5640 5.2888 5.2888 5.3363 5.3525 5.4422 5.4422 5.4955 5.5305 5.6045 5.6045 6.3731 6.3772 6.3820 6.3820 6.4310 6.4898 6.5257 6.5257 6.9196 6.9196 7.0655 7.0811 7.0852 7.0852 7.5023 7.5023 7.5314 7.5314 7.7623 7.7650 7.7650 7.7714 8.1929 8.1929 8.2041 8.2122 8.2122 8.2126 8.7750 8.7750 8.8002 8.8316 k = 0.0000 0.0000 0.6916 ( 7304 PWs) bands (ev): 2.3872 2.3872 3.4674 3.4674 4.6154 4.6154 5.2905 5.2905 5.3389 5.3474 5.4640 5.4640 5.5069 5.5318 5.6120 5.6120 6.3741 6.3787 6.3816 6.3816 6.4731 6.5286 6.5688 6.5688 6.8581 6.8581 7.0734 7.0864 7.0889 7.0889 7.4281 7.4281 7.4957 7.4957 7.7794 7.7845 7.7845 7.7921 8.1338 8.1338 8.2219 8.2283 8.2283 8.2311 8.7420 8.7420 8.7667 8.7971 k = 0.0000 0.0000 0.7163 ( 7304 PWs) bands (ev): 2.4735 2.4735 3.4973 3.4973 4.6662 4.6662 5.2906 5.2906 5.3398 5.3419 5.4862 5.4862 5.5171 5.5336 5.6187 5.6187 6.3725 6.3768 6.3786 6.3786 6.5108 6.5635 6.6072 6.6072 6.7925 6.7925 7.0825 7.0921 7.0932 7.0932 7.3551 7.3551 7.4620 7.4620 7.8016 7.8099 7.8099 7.8182 8.0733 8.0733 8.2428 8.2493 8.2493 8.2529 8.7130 8.7130 8.7366 8.7658 k = 0.0000 0.0000 0.7410 ( 7316 PWs) bands (ev): 2.5620 2.5620 3.5271 3.5271 4.7157 4.7157 5.2896 5.2896 5.3364 5.3394 5.5082 5.5082 5.5261 5.5355 5.6244 5.6244 6.3688 6.3724 6.3732 6.3732 6.5431 6.5926 6.6387 6.6387 6.7241 6.7241 7.0945 7.0999 7.0999 7.1000 7.2839 7.2839 7.4297 7.4297 7.8274 7.8395 7.8395 7.8483 8.0132 8.0132 8.2664 8.2727 8.2727 8.2774 8.6887 8.6887 8.7106 8.7384 k = 0.0000 0.0000 0.7657 ( 7316 PWs) bands (ev): 2.6525 2.6525 3.5569 3.5569 4.7638 4.7638 5.2878 5.2878 5.3311 5.3379 5.5293 5.5293 5.5336 5.5375 5.6291 5.6291 6.3632 6.3658 6.3658 6.3662 6.5689 6.6147 6.6458 6.6458 6.6706 6.6706 7.1107 7.1110 7.1110 7.1115 7.2152 7.2152 7.3986 7.3986 7.8552 7.8716 7.8716 7.8806 7.9536 7.9536 8.2919 8.2974 8.2974 8.3038 8.6701 8.6701 8.6897 8.7157 k = 0.0000 0.0000 0.7904 ( 7334 PWs) bands (ev): 2.7449 2.7449 3.5864 3.5864 4.8098 4.8098 5.2856 5.2856 5.3261 5.3358 5.5393 5.5399 5.5487 5.5487 5.6329 5.6329 6.3562 6.3567 6.3567 6.3585 6.5793 6.5793 6.5875 6.6292 6.6817 6.6817 7.1233 7.1233 7.1278 7.1323 7.1536 7.1536 7.3687 7.3687 7.8833 7.8930 7.8930 7.9055 7.9055 7.9134 8.3186 8.3225 8.3225 8.3313 8.6586 8.6586 8.6750 8.6987 k = 0.0000 0.0000 0.8151 ( 7352 PWs) bands (ev): 2.8391 2.8391 3.6154 3.6154 4.8534 4.8534 5.2832 5.2832 5.3213 5.3332 5.5409 5.5448 5.5651 5.5651 5.6358 5.6358 6.3459 6.3459 6.3480 6.3497 6.5104 6.5104 6.5989 6.6363 6.6887 6.6887 7.0797 7.0797 7.1494 7.1567 7.1567 7.1594 7.3399 7.3399 7.8347 7.8347 7.9102 7.9363 7.9363 7.9451 8.3458 8.3470 8.3470 8.3586 8.6552 8.6552 8.6678 8.6885 k = 0.0000 0.0000 0.8398 ( 7328 PWs) bands (ev): 2.9351 2.9351 3.6439 3.6439 4.8942 4.8942 5.2807 5.2807 5.3170 5.3303 5.5422 5.5487 5.5766 5.5766 5.6378 5.6378 6.3329 6.3329 6.3391 6.3402 6.4464 6.4464 6.6038 6.6369 6.6887 6.6887 7.0191 7.0191 7.1761 7.1854 7.1854 7.1914 7.3124 7.3124 7.7756 7.7756 7.9345 7.9651 7.9651 7.9740 8.3704 8.3704 8.3724 8.3849 8.6609 8.6609 8.6692 8.6863 k = 0.0000 0.0000 0.8645 ( 7346 PWs) bands (ev): 3.0325 3.0325 3.6717 3.6717 4.9319 4.9319 5.2782 5.2782 5.3130 5.3273 5.5432 5.5515 5.5807 5.5807 5.6391 5.6391 6.3162 6.3162 6.3297 6.3302 6.3925 6.3925 6.6033 6.6323 6.6830 6.6830 6.9605 6.9605 7.2070 7.2193 7.2193 7.2272 7.2863 7.2863 7.7166 7.7166 7.9547 7.9897 7.9897 7.9987 8.3927 8.3927 8.3980 8.4095 8.6758 8.6758 8.6799 8.6928 k = 0.0000 0.0000 0.8892 ( 7322 PWs) bands (ev): 3.1312 3.1312 3.6986 3.6986 4.9662 4.9662 5.2758 5.2758 5.3095 5.3242 5.5439 5.5534 5.5742 5.5742 5.6398 5.6398 6.2936 6.2936 6.3200 6.3201 6.3552 6.3552 6.5985 6.6240 6.6732 6.6732 6.9049 6.9049 7.2412 7.2554 7.2554 7.2623 7.2623 7.2656 7.6575 7.6575 7.9702 8.0090 8.0090 8.0181 8.4147 8.4147 8.4224 8.4324 8.6989 8.6989 8.6995 8.7081 k = 0.0000 0.0000 0.9139 ( 7334 PWs) bands (ev): 3.2311 3.2311 3.7243 3.7243 4.9970 4.9970 5.2734 5.2734 5.3064 5.3210 5.5443 5.5539 5.5539 5.5546 5.6398 5.6398 6.2693 6.2693 6.3100 6.3102 6.3340 6.3340 6.5907 6.6131 6.6608 6.6608 6.8526 6.8526 7.2382 7.2382 7.2774 7.2946 7.2946 7.3055 7.5984 7.5984 7.9806 8.0227 8.0227 8.0315 8.4371 8.4371 8.4458 8.4542 8.7268 8.7285 8.7285 8.7314 k = 0.0000 0.0000 0.9386 ( 7334 PWs) bands (ev): 3.3319 3.3319 3.7487 3.7487 5.0242 5.0242 5.2710 5.2710 5.3037 5.3180 5.5179 5.5179 5.5445 5.5551 5.6395 5.6395 6.2527 6.2527 6.3002 6.3007 6.3221 6.3221 6.5810 6.6006 6.6470 6.6470 6.8039 6.8039 7.2166 7.2166 7.3147 7.3328 7.3328 7.3457 7.5395 7.5395 7.9859 8.0308 8.0308 8.0390 8.4606 8.4606 8.4689 8.4756 8.7600 8.7612 8.7625 8.7625 k = 0.0000 0.0000 0.9633 ( 7334 PWs) bands (ev): 3.4331 3.4331 3.7717 3.7717 5.0478 5.0478 5.2685 5.2685 5.3014 5.3151 5.4669 5.4669 5.5446 5.5551 5.6389 5.6389 6.2468 6.2468 6.2909 6.2916 6.3167 6.3167 6.5703 6.5875 6.6327 6.6327 6.7589 6.7589 7.1966 7.1966 7.3521 7.3693 7.3693 7.3853 7.4818 7.4818 7.9868 8.0343 8.0343 8.0409 8.4850 8.4850 8.4918 8.4970 8.7825 8.7825 8.7959 8.7972 k = 0.0000 0.0000 0.9880 ( 7352 PWs) bands (ev): 3.5344 3.5344 3.7929 3.7929 5.0679 5.0679 5.2650 5.2650 5.2995 5.3123 5.4039 5.4039 5.5445 5.5546 5.6380 5.6380 6.2476 6.2476 6.2822 6.2830 6.3197 6.3197 6.5594 6.5743 6.6186 6.6186 6.7180 6.7180 7.1783 7.1783 7.3889 7.3948 7.3948 7.4235 7.4339 7.4339 7.9842 8.0341 8.0341 8.0381 8.5098 8.5098 8.5144 8.5183 8.7648 8.7648 8.8339 8.8373 k = 0.0000 0.0000 1.0127 ( 7340 PWs) bands (ev): 3.6352 3.6352 3.8122 3.8122 5.0844 5.0844 5.2570 5.2570 5.2981 5.3097 5.3362 5.3362 5.5445 5.5538 5.6371 5.6371 6.2488 6.2488 6.2742 6.2751 6.3344 6.3344 6.5488 6.5616 6.6052 6.6052 6.6812 6.6812 7.1616 7.1616 7.3578 7.3578 7.4244 7.4472 7.4472 7.4596 7.9790 8.0314 8.0314 8.0316 8.5341 8.5341 8.5363 8.5391 8.7469 8.7469 8.8741 8.8807 k = 0.0000 0.0000 1.0374 ( 7340 PWs) bands (ev): 3.7346 3.7346 3.8294 3.8294 5.0969 5.0969 5.2234 5.2234 5.2892 5.2892 5.2970 5.3073 5.5444 5.5529 5.6361 5.6361 6.2476 6.2476 6.2671 6.2680 6.3603 6.3603 6.5390 6.5499 6.5929 6.5929 6.6489 6.6489 7.1464 7.1464 7.3039 7.3039 7.4579 7.4763 7.4763 7.4927 7.9724 8.0224 8.0270 8.0270 8.5569 8.5571 8.5571 8.5588 8.7312 8.7312 8.9157 8.9215 k = 0.0000 0.0000 1.0621 ( 7340 PWs) bands (ev): 3.8310 3.8310 3.8446 3.8446 5.1001 5.1001 5.1586 5.1586 5.2773 5.2773 5.2962 5.3051 5.5444 5.5517 5.6352 5.6352 6.2446 6.2446 6.2610 6.2618 6.3935 6.3935 6.5303 6.5393 6.5820 6.5820 6.6212 6.6212 7.1321 7.1321 7.2520 7.2520 7.4889 7.5032 7.5032 7.5219 7.9654 8.0114 8.0219 8.0219 8.5756 8.5768 8.5780 8.5780 8.7178 8.7178 8.9562 8.9671 k = 0.0000 0.0000 1.0868 ( 7316 PWs) bands (ev): 3.8567 3.8567 3.9231 3.9231 5.0560 5.0560 5.1312 5.1312 5.2739 5.2739 5.2959 5.3031 5.5445 5.5506 5.6343 5.6343 6.2412 6.2412 6.2559 6.2567 6.4297 6.4297 6.5231 6.5302 6.5728 6.5728 6.5983 6.5983 7.1176 7.1176 7.2057 7.2057 7.5168 7.5264 7.5264 7.5465 7.9591 7.9993 8.0168 8.0168 8.5917 8.5924 8.5960 8.5960 8.7068 8.7068 8.9881 8.9881 k = 0.0000 0.0000 1.1115 ( 7316 PWs) bands (ev): 3.8666 3.8666 4.0068 4.0068 4.9838 4.9838 5.1331 5.1331 5.2725 5.2725 5.2958 5.3013 5.5448 5.5494 5.6336 5.6336 6.2381 6.2381 6.2519 6.2525 6.4649 6.4649 6.5174 6.5228 6.5655 6.5655 6.5803 6.5803 7.1008 7.1008 7.1697 7.1697 7.5408 7.5451 7.5451 7.5655 7.9546 7.9872 8.0122 8.0122 8.6048 8.6052 8.6106 8.6106 8.6982 8.6982 8.9825 8.9825 k = 0.0000 0.0000 1.1362 ( 7322 PWs) bands (ev): 3.8737 3.8737 4.0770 4.0770 4.9189 4.9189 5.1365 5.1365 5.2717 5.2717 5.2960 5.2998 5.5451 5.5483 5.6331 5.6331 6.2357 6.2357 6.2491 6.2495 6.4950 6.4950 6.5135 6.5171 6.5601 6.5601 6.5673 6.5673 7.0808 7.0808 7.1475 7.1475 7.5588 7.5588 7.5604 7.5782 7.9526 7.9757 8.0085 8.0085 8.6144 8.6146 8.6213 8.6213 8.6921 8.6921 8.9775 8.9775 k = 0.0000 0.0000 1.1609 ( 7322 PWs) bands (ev): 3.8781 3.8781 4.1254 4.1254 4.8731 4.8731 5.1388 5.1388 5.2714 5.2714 5.2966 5.2985 5.5457 5.5473 5.6327 5.6327 6.2342 6.2342 6.2474 6.2476 6.5115 6.5133 6.5156 6.5156 6.5568 6.5568 6.5595 6.5595 7.0638 7.0638 7.1370 7.1370 7.5672 7.5672 7.5745 7.5839 7.9538 7.9658 8.0062 8.0062 8.6203 8.6204 8.6278 8.6278 8.6885 8.6885 8.9745 8.9745 k = 0.0000 0.0000 1.1856 ( 7334 PWs) bands (ev): 3.8795 3.8795 4.1431 4.1431 4.8562 4.8562 5.1396 5.1396 5.2713 5.2713 5.2974 5.2974 5.5464 5.5464 5.6326 5.6326 6.2337 6.2337 6.2469 6.2469 6.5114 6.5114 6.5231 6.5231 6.5557 6.5557 6.5569 6.5569 7.0571 7.0571 7.1340 7.1340 7.5700 7.5700 7.5826 7.5826 7.9583 7.9583 8.0054 8.0054 8.6223 8.6223 8.6300 8.6300 8.6873 8.6873 8.9735 8.9735 k = 0.0000 0.0000 1.1856 ( 7334 PWs) bands (ev): 3.8795 3.8795 4.1431 4.1431 4.8562 4.8562 5.1396 5.1396 5.2713 5.2713 5.2974 5.2974 5.5464 5.5464 5.6326 5.6326 6.2337 6.2337 6.2469 6.2469 6.5114 6.5114 6.5231 6.5231 6.5557 6.5557 6.5569 6.5569 7.0571 7.0571 7.1340 7.1340 7.5700 7.5700 7.5826 7.5826 7.9583 7.9583 8.0054 8.0054 8.6223 8.6223 8.6300 8.6300 8.6873 8.6873 8.9735 8.9735 k = 0.0217 0.0126 1.1856 ( 7326 PWs) bands (ev): 3.8793 3.8793 4.1431 4.1431 4.8563 4.8563 5.1382 5.1382 5.2717 5.2718 5.2980 5.2980 5.5471 5.5472 5.6332 5.6333 6.2309 6.2311 6.2459 6.2460 6.4950 6.4958 6.5214 6.5215 6.5415 6.5430 6.5900 6.5905 7.0615 7.0615 7.1346 7.1346 7.5696 7.5697 7.5823 7.5824 7.9567 7.9567 8.0037 8.0037 8.6192 8.6193 8.6272 8.6274 8.6886 8.6886 8.9615 8.9616 k = 0.0435 0.0251 1.1856 ( 7322 PWs) bands (ev): 3.8787 3.8787 4.1431 4.1431 4.8565 4.8565 5.1339 5.1339 5.2730 5.2733 5.2999 5.3001 5.5487 5.5497 5.6347 5.6361 6.2181 6.2187 6.2478 6.2484 6.4612 6.4638 6.5146 6.5151 6.5493 6.5523 6.6277 6.6287 7.0737 7.0738 7.1368 7.1368 7.5677 7.5684 7.5818 7.5825 7.9509 7.9510 8.0002 8.0003 8.6096 8.6105 8.6189 8.6199 8.6919 8.6921 8.9336 8.9343 k = 0.0652 0.0377 1.1856 ( 7314 PWs) bands (ev): 3.8776 3.8777 4.1431 4.1432 4.8569 4.8569 5.1271 5.1272 5.2749 5.2757 5.3030 5.3037 5.5501 5.5535 5.6373 5.6416 6.1949 6.1959 6.2545 6.2554 6.4238 6.4286 6.5090 6.5097 6.5631 6.5676 6.6665 6.6678 7.0915 7.0917 7.1408 7.1408 7.5632 7.5650 7.5832 7.5848 7.9383 7.9387 7.9980 7.9982 8.5938 8.5963 8.6050 8.6078 8.6954 8.6961 8.8989 8.9004 k = 0.0870 0.0502 1.1856 ( 7314 PWs) bands (ev): 3.8763 3.8764 4.1431 4.1432 4.8575 4.8576 5.1179 5.1181 5.2773 5.2791 5.3075 5.3090 5.5502 5.5577 5.6410 5.6505 6.1642 6.1657 6.2648 6.2659 6.3863 6.3933 6.5043 6.5050 6.5808 6.5867 6.7057 6.7070 7.1109 7.1113 7.1482 7.1482 7.5562 7.5589 7.5882 7.5903 7.9183 7.9190 7.9990 7.9993 8.5724 8.5770 8.5862 8.5913 8.6969 8.6986 8.8611 8.8637 k = 0.1087 0.0628 1.1856 ( 7314 PWs) bands (ev): 3.8747 3.8748 4.1430 4.1431 4.8584 4.8586 5.1069 5.1073 5.2800 5.2830 5.3136 5.3161 5.5485 5.5611 5.6464 5.6631 6.1281 6.1300 6.2783 6.2790 6.3498 6.3591 6.5004 6.5007 6.6022 6.6095 6.7449 6.7460 7.1259 7.1266 7.1616 7.1618 7.5471 7.5503 7.5981 7.6001 7.8924 7.8934 8.0030 8.0033 8.5460 8.5526 8.5634 8.5709 8.6940 8.6973 8.8215 8.8255 k = 0.1304 0.0753 1.1856 ( 7316 PWs) bands (ev): 3.8730 3.8731 4.1427 4.1429 4.8598 4.8600 5.0945 5.0950 5.2831 5.2875 5.3211 5.3247 5.5447 5.5627 5.6541 5.6789 6.0882 6.0906 6.2906 6.2947 6.3187 6.3263 6.4964 6.4968 6.6274 6.6357 6.7841 6.7848 7.1346 7.1353 7.1805 7.1811 7.5363 7.5398 7.6138 7.6154 7.8625 7.8638 8.0091 8.0093 8.5152 8.5234 8.5373 8.5470 8.6852 8.6906 8.7808 8.7864 k = 0.1522 0.0879 1.1856 ( 7316 PWs) bands (ev): 3.8712 3.8714 4.1422 4.1425 4.8616 4.8620 5.0811 5.0817 5.2865 5.2922 5.3302 5.3347 5.5390 5.5615 5.6640 5.6974 6.0460 6.0489 6.2717 6.2949 6.3143 6.3222 6.4923 6.4936 6.6563 6.6654 6.8231 6.8232 7.1393 7.1403 7.1999 7.2010 7.5240 7.5278 7.6365 7.6371 7.8299 7.8316 8.0168 8.0168 8.4807 8.4901 8.5087 8.5202 8.6696 8.6778 8.7392 8.7468 k = 0.1739 0.1004 1.1856 ( 7308 PWs) bands (ev): 3.8695 3.8697 4.1415 4.1418 4.8640 4.8646 5.0670 5.0677 5.2903 5.2974 5.3407 5.3457 5.5317 5.5574 5.6761 5.7179 6.0023 6.0060 6.2392 6.2659 6.3361 6.3435 6.4881 6.4907 6.6889 6.6983 6.8611 6.8620 7.1416 7.1429 7.2172 7.2186 7.5106 7.5145 7.6655 7.6662 7.7959 7.7980 8.0253 8.0256 8.4431 8.4532 8.4780 8.4911 8.6475 8.6591 8.6971 8.7070 k = 0.1957 0.1130 1.1856 ( 7304 PWs) bands (ev): 3.8679 3.8682 4.1405 4.1409 4.8670 4.8678 5.0527 5.0535 5.2946 5.3028 5.3521 5.3575 5.5230 5.5502 5.6898 5.7398 5.9582 5.9628 6.2069 6.2390 6.3604 6.3688 6.4841 6.4883 6.7250 6.7341 6.8986 6.9007 7.1413 7.1430 7.2321 7.2338 7.4961 7.5002 7.6998 7.7023 7.7611 7.7640 8.0344 8.0352 8.4031 8.4134 8.4458 8.4604 8.6193 8.6346 8.6550 8.6673 k = 0.2174 0.1255 1.1856 ( 7304 PWs) bands (ev): 3.8664 3.8668 4.1392 4.1396 4.8707 4.8718 5.0385 5.0392 5.2994 5.3088 5.3643 5.3696 5.5132 5.5403 5.7044 5.7625 5.9143 5.9201 6.1760 6.2143 6.3863 6.3969 6.4803 6.4871 6.7642 6.7726 6.9357 6.9393 7.1382 7.1405 7.2456 7.2472 7.4808 7.4850 7.7249 7.7255 7.7437 7.7441 8.0438 8.0452 8.3613 8.3715 8.4128 8.4287 8.5855 8.6015 8.6167 8.6283 k = 0.2391 0.1381 1.1856 ( 7306 PWs) bands (ev): 3.8653 3.8657 4.1375 4.1381 4.8752 4.8766 5.0246 5.0253 5.3048 5.3152 5.3769 5.3812 5.5029 5.5279 5.7191 5.7857 5.8710 5.8786 6.1468 6.1920 6.4120 6.4269 6.4772 6.4885 6.8063 6.8134 6.9725 6.9780 7.1324 7.1352 7.2584 7.2600 7.4648 7.4691 7.6912 7.6936 7.7830 7.7879 8.0527 8.0549 8.3185 8.3283 8.3797 8.3969 8.5465 8.5587 8.5847 8.5912 k = 0.2609 0.1506 1.1856 ( 7320 PWs) bands (ev): 3.8644 3.8649 4.1355 4.1362 4.8804 4.8821 5.0112 5.0119 5.3109 5.3222 5.3894 5.3916 5.4928 5.5135 5.7328 5.8084 5.8293 5.8397 6.1193 6.1718 6.4336 6.4544 6.4790 6.4964 6.8507 6.8558 7.0091 7.0168 7.1243 7.1276 7.2713 7.2726 7.4483 7.4527 7.6572 7.6602 7.8253 7.8327 8.0605 8.0637 8.2755 8.2846 8.3476 8.3661 8.5031 8.5125 8.5542 8.5564 k = 0.2826 0.1632 1.1856 ( 7320 PWs) bands (ev): 3.8638 3.8644 4.1333 4.1340 4.8862 4.8882 4.9987 4.9993 5.3177 5.3300 5.3994 5.4016 5.4842 5.4976 5.7418 5.7872 5.8070 5.8326 6.0937 6.1538 6.4455 6.4620 6.5029 6.5160 6.8967 6.8993 7.0456 7.0561 7.1147 7.1183 7.2842 7.2852 7.4316 7.4363 7.6241 7.6275 7.8655 7.8757 8.0661 8.0707 8.2332 8.2415 8.3178 8.3377 8.4572 8.4654 8.5239 8.5245 k = 0.3043 0.1757 1.1856 ( 7318 PWs) bands (ev): 3.8635 3.8642 4.1309 4.1316 4.8926 4.8948 4.9872 4.9877 5.3254 5.3385 5.4025 5.4125 5.4791 5.4810 5.7342 5.7480 5.7926 5.8550 6.0699 6.1375 6.4492 6.4599 6.5381 6.5457 6.9430 6.9434 7.0804 7.0943 7.1065 7.1101 7.2963 7.2971 7.4155 7.4205 7.5921 7.5960 7.9003 7.9138 8.0682 8.0744 8.1927 8.2001 8.2923 8.3135 8.4109 8.4188 8.4939 8.4961 k = 0.3261 0.1883 1.1856 ( 7324 PWs) bands (ev): 3.8636 3.8642 4.1283 4.1291 4.8992 4.9017 4.9770 4.9774 5.3339 5.3479 5.3998 5.4207 5.4655 5.4790 5.7079 5.7104 5.7987 5.8770 6.0478 6.1228 6.4492 6.4568 6.5757 6.5803 6.9859 6.9897 7.0885 7.0956 7.1262 7.1399 7.3062 7.3064 7.4015 7.4067 7.5614 7.5656 7.9264 7.9431 8.0646 8.0729 8.1551 8.1617 8.2740 8.2962 8.3667 8.3748 8.4666 8.4696 k = 0.3478 0.2008 1.1856 ( 7326 PWs) bands (ev): 3.8639 3.8645 4.1257 4.1264 4.9056 4.9083 4.9685 4.9689 5.3433 5.3581 5.3920 5.4217 5.4556 5.4832 5.6746 5.6772 5.8113 5.8982 6.0273 6.1093 6.4479 6.4535 6.6141 6.6171 7.0271 7.0339 7.0795 7.0860 7.1657 7.1831 7.3098 7.3106 7.3927 7.3977 7.5320 7.5367 7.9409 7.9598 8.0537 8.0634 8.1211 8.1270 8.2653 8.2879 8.3278 8.3365 8.4422 8.4456 k = 0.3696 0.2134 1.1856 ( 7326 PWs) bands (ev): 3.8643 3.8650 4.1231 4.1238 4.9113 4.9139 4.9622 4.9626 5.3537 5.3690 5.3814 5.4122 5.4555 5.4896 5.6409 5.6472 5.8254 5.9186 6.0084 6.0966 6.4461 6.4505 6.6521 6.6542 7.0651 7.0675 7.0777 7.0778 7.2090 7.2281 7.3039 7.3064 7.3924 7.3964 7.5043 7.5094 7.9433 7.9623 8.0344 8.0437 8.0910 8.0961 8.2651 8.2895 8.2972 8.3087 8.4213 8.4244 k = 0.3913 0.2259 1.1856 ( 7334 PWs) bands (ev): 3.8650 3.8656 4.1206 4.1213 4.9153 4.9177 4.9586 4.9592 5.3643 5.3707 5.3787 5.4000 5.4590 5.4967 5.6092 5.6194 5.8398 5.9378 5.9908 6.0845 6.4443 6.4477 6.6887 6.6903 7.0620 7.0695 7.1016 7.1122 7.2546 7.2741 7.2897 7.2939 7.3992 7.4023 7.4784 7.4840 7.9365 7.9533 8.0070 8.0135 8.0645 8.0682 8.2629 8.2750 8.2997 8.3006 8.4040 8.4063 k = 0.4130 0.2385 1.1856 ( 7326 PWs) bands (ev): 3.8656 3.8661 4.1184 4.1190 4.9171 4.9190 4.9581 4.9589 5.3587 5.3758 5.3780 5.4012 5.4617 5.5034 5.5800 5.5947 5.8544 5.9550 5.9752 6.0725 6.4426 6.4453 6.7225 6.7238 7.0571 7.0646 7.1331 7.1435 7.2712 7.2752 7.3026 7.3192 7.4095 7.4119 7.4546 7.4608 7.9250 7.9385 7.9731 7.9758 8.0415 8.0438 8.2542 8.2610 8.3120 8.3135 8.3908 8.3915 k = 0.4348 0.2510 1.1856 ( 7330 PWs) bands (ev): 3.8663 3.8667 4.1166 4.1171 4.9172 4.9184 4.9599 4.9609 5.3498 5.3639 5.3910 5.4140 5.4619 5.5085 5.5541 5.5738 5.8688 5.9554 5.9764 6.0604 6.4414 6.4433 6.7517 6.7528 7.0548 7.0620 7.1602 7.1694 7.2519 7.2566 7.3468 7.3600 7.4210 7.4225 7.4339 7.4407 7.9124 7.9223 7.9363 7.9365 8.0223 8.0237 8.2469 8.2520 8.3274 8.3281 8.3801 8.3817 k = 0.4565 0.2636 1.1856 ( 7324 PWs) bands (ev): 3.8668 3.8671 4.1153 4.1156 4.9164 4.9171 4.9626 4.9634 5.3435 5.3532 5.4046 5.4280 5.4599 5.5077 5.5357 5.5574 5.8832 5.9411 5.9917 6.0480 6.4405 6.4417 6.7745 6.7754 7.0552 7.0612 7.1821 7.1891 7.2349 7.2389 7.3841 7.3896 7.4174 7.4258 7.4336 7.4340 7.8951 7.8986 7.9076 7.9122 8.0077 8.0084 8.2426 8.2463 8.3387 8.3422 8.3721 8.3762 k = 0.4783 0.2761 1.1856 ( 7320 PWs) bands (ev): 3.8672 3.8674 4.1145 4.1147 4.9157 4.9160 4.9648 4.9652 5.3404 5.3453 5.4181 5.4359 5.4617 5.4938 5.5325 5.5455 5.8976 5.9265 6.0069 6.0350 6.4401 6.4407 6.7891 6.7897 7.0574 7.0609 7.1970 7.2010 7.2236 7.2259 7.3992 7.4010 7.4135 7.4213 7.4448 7.4468 7.8715 7.8732 7.8997 7.9025 7.9985 7.9988 8.2408 8.2427 8.3462 8.3503 8.3688 8.3731 k = 0.5000 0.2887 1.1856 ( 7320 PWs) bands (ev): 3.8674 3.8674 4.1143 4.1143 4.9155 4.9155 4.9658 4.9658 5.3409 5.3409 5.4300 5.4300 5.4755 5.4755 5.5373 5.5373 5.9120 5.9120 6.0213 6.0213 6.4401 6.4401 6.7944 6.7944 7.0598 7.0598 7.2034 7.2034 7.2205 7.2205 7.3988 7.3988 7.4205 7.4205 7.4517 7.4517 7.8628 7.8628 7.8985 7.8985 7.9955 7.9955 8.2409 8.2409 8.3504 8.3504 8.3704 8.3704 k = 0.5000 0.2887 1.1856 ( 7320 PWs) bands (ev): 3.8674 3.8674 4.1143 4.1143 4.9155 4.9155 4.9658 4.9658 5.3409 5.3409 5.4300 5.4300 5.4755 5.4755 5.5373 5.5373 5.9120 5.9120 6.0213 6.0213 6.4401 6.4401 6.7944 6.7944 7.0598 7.0598 7.2034 7.2034 7.2205 7.2205 7.3988 7.3988 7.4205 7.4205 7.4517 7.4517 7.8628 7.8628 7.8985 7.8985 7.9955 7.9955 8.2409 8.2409 8.3504 8.3504 8.3704 8.3704 k = 0.4881 0.3093 1.1856 ( 7332 PWs) bands (ev): 3.8680 3.8680 4.1133 4.1133 4.9153 4.9153 4.9666 4.9666 5.3393 5.3393 5.4298 5.4298 5.4759 5.4759 5.5374 5.5374 5.9126 5.9126 6.0218 6.0218 6.4396 6.4396 6.7957 6.7957 7.0601 7.0601 7.2041 7.2041 7.2199 7.2199 7.3994 7.3994 7.4204 7.4204 7.4516 7.4516 7.8642 7.8642 7.8963 7.8963 7.9930 7.9930 8.2397 8.2397 8.3521 8.3521 8.3704 8.3704 k = 0.4762 0.3299 1.1856 ( 7330 PWs) bands (ev): 3.8700 3.8700 4.1103 4.1103 4.9149 4.9149 4.9691 4.9691 5.3343 5.3343 5.4292 5.4292 5.4770 5.4770 5.5379 5.5379 5.9145 5.9145 6.0232 6.0232 6.4382 6.4382 6.7998 6.7998 7.0611 7.0611 7.2059 7.2059 7.2183 7.2183 7.4012 7.4012 7.4200 7.4200 7.4514 7.4514 7.8682 7.8682 7.8902 7.8902 7.9856 7.9856 8.2360 8.2360 8.3526 8.3526 8.3747 8.3747 k = 0.4643 0.3505 1.1856 ( 7342 PWs) bands (ev): 3.8733 3.8733 4.1055 4.1055 4.9142 4.9142 4.9733 4.9733 5.3263 5.3263 5.4282 5.4282 5.4788 5.4788 5.5387 5.5387 5.9175 5.9175 6.0255 6.0255 6.4358 6.4358 6.8064 6.8064 7.0628 7.0628 7.2071 7.2071 7.2171 7.2171 7.4041 7.4041 7.4198 7.4198 7.4511 7.4511 7.8718 7.8718 7.8839 7.8839 7.9736 7.9736 8.2297 8.2297 8.3459 8.3459 8.3886 8.3886 k = 0.4524 0.3712 1.1856 ( 7342 PWs) bands (ev): 3.8778 3.8778 4.0989 4.0989 4.9132 4.9132 4.9791 4.9791 5.3153 5.3153 5.4270 5.4270 5.4813 5.4813 5.5396 5.5396 5.9212 5.9212 6.0285 6.0285 6.4327 6.4327 6.8156 6.8156 7.0650 7.0650 7.2042 7.2042 7.2197 7.2197 7.4078 7.4078 7.4200 7.4200 7.4510 7.4510 7.8639 7.8639 7.8891 7.8891 7.9575 7.9575 8.2209 8.2209 8.3337 8.3337 8.4092 8.4092 k = 0.4405 0.3918 1.1856 ( 7342 PWs) bands (ev): 3.8836 3.8836 4.0907 4.0907 4.9121 4.9121 4.9866 4.9866 5.3018 5.3018 5.4257 5.4257 5.4842 5.4842 5.5406 5.5406 5.9255 5.9255 6.0323 6.0323 6.4290 6.4290 6.8272 6.8272 7.0676 7.0676 7.1977 7.1977 7.2256 7.2256 7.4117 7.4117 7.4217 7.4217 7.4513 7.4513 7.8502 7.8502 7.9001 7.9001 7.9386 7.9386 8.2100 8.2100 8.3175 8.3175 8.4340 8.4340 k = 0.4286 0.4124 1.1856 ( 7350 PWs) bands (ev): 3.8905 3.8905 4.0811 4.0811 4.9107 4.9107 4.9956 4.9956 5.2862 5.2862 5.4245 5.4245 5.4873 5.4873 5.5415 5.5415 5.9299 5.9299 6.0365 6.0365 6.4248 6.4248 6.8410 6.8410 7.0706 7.0706 7.1890 7.1890 7.2328 7.2328 7.4147 7.4147 7.4259 7.4259 7.4525 7.4525 7.8351 7.8351 7.9063 7.9063 7.9243 7.9243 8.1973 8.1973 8.2979 8.2979 8.4610 8.4610 k = 0.4167 0.4330 1.1856 ( 7342 PWs) bands (ev): 3.8985 3.8985 4.0702 4.0702 4.9093 4.9093 5.0063 5.0063 5.2687 5.2687 5.4235 5.4235 5.4904 5.4904 5.5424 5.5424 5.9344 5.9344 6.0409 6.0409 6.4205 6.4205 6.8569 6.8569 7.0737 7.0737 7.1787 7.1787 7.2408 7.2408 7.4170 7.4170 7.4324 7.4324 7.4547 7.4547 7.8197 7.8197 7.8870 7.8870 7.9354 7.9354 8.1835 8.1835 8.2752 8.2752 8.4889 8.4889 k = 0.4048 0.4536 1.1856 ( 7354 PWs) bands (ev): 3.9076 3.9076 4.0583 4.0583 4.9078 4.9078 5.0185 5.0185 5.2498 5.2498 5.4228 5.4228 5.4931 5.4931 5.5431 5.5431 5.9386 5.9386 6.0453 6.0453 6.4161 6.4161 6.8743 6.8743 7.0767 7.0767 7.1672 7.1672 7.2489 7.2489 7.4194 7.4194 7.4399 7.4399 7.4582 7.4582 7.8046 7.8046 7.8620 7.8620 7.9529 7.9529 8.1689 8.1689 8.2500 8.2500 8.5164 8.5164 k = 0.3929 0.4743 1.1856 ( 7338 PWs) bands (ev): 3.9176 3.9176 4.0457 4.0457 4.9063 4.9063 5.0321 5.0321 5.2299 5.2299 5.4225 5.4225 5.4954 5.4954 5.5438 5.5438 5.9425 5.9425 6.0495 6.0495 6.4119 6.4119 6.8930 6.8930 7.0793 7.0793 7.1551 7.1551 7.2568 7.2568 7.4225 7.4225 7.4476 7.4476 7.4632 7.4632 7.7904 7.7904 7.8366 7.8366 7.9721 7.9721 8.1545 8.1545 8.2229 8.2229 8.5422 8.5422 k = 0.3810 0.4949 1.1856 ( 7346 PWs) bands (ev): 3.9285 3.9285 4.0325 4.0325 4.9049 4.9049 5.0472 5.0472 5.2093 5.2093 5.4227 5.4227 5.4969 5.4969 5.5443 5.5443 5.9458 5.9458 6.0531 6.0531 6.4081 6.4081 6.9121 6.9121 7.0812 7.0812 7.1428 7.1428 7.2638 7.2638 7.4264 7.4264 7.4545 7.4545 7.4694 7.4694 7.7777 7.7777 7.8124 7.8124 7.9923 7.9923 8.1407 8.1407 8.1946 8.1946 8.5653 8.5653 k = 0.3690 0.5155 1.1856 ( 7358 PWs) bands (ev): 3.9401 3.9401 4.0190 4.0190 4.9037 4.9037 5.0635 5.0635 5.1884 5.1884 5.4233 5.4233 5.4975 5.4975 5.5448 5.5448 5.9486 5.9486 6.0559 6.0559 6.4050 6.4050 6.9307 6.9307 7.0825 7.0825 7.1308 7.1308 7.2696 7.2696 7.4311 7.4311 7.4602 7.4602 7.4761 7.4761 7.7670 7.7670 7.7909 7.7909 8.0130 8.0130 8.1282 8.1282 8.1663 8.1663 8.5847 8.5847 k = 0.3571 0.5361 1.1856 ( 7366 PWs) bands (ev): 3.9524 3.9524 4.0053 4.0053 4.9028 4.9028 5.0809 5.0809 5.1676 5.1676 5.4241 5.4241 5.4975 5.4975 5.5451 5.5451 5.9508 5.9508 6.0579 6.0579 6.4027 6.4027 6.9473 6.9473 7.0834 7.0834 7.1198 7.1198 7.2738 7.2738 7.4362 7.4362 7.4642 7.4642 7.4821 7.4821 7.7591 7.7591 7.7734 7.7734 8.0335 8.0335 8.1179 8.1179 8.1397 8.1397 8.5994 8.5994 k = 0.3452 0.5567 1.1856 ( 7362 PWs) bands (ev): 3.9651 3.9651 3.9917 3.9917 4.9021 4.9021 5.0984 5.0984 5.1479 5.1479 5.4250 5.4250 5.4971 5.4971 5.5453 5.5453 5.9522 5.9522 6.0591 6.0591 6.4013 6.4013 6.9594 6.9594 7.0847 7.0847 7.1107 7.1107 7.2765 7.2765 7.4408 7.4408 7.4662 7.4662 7.4862 7.4862 7.7548 7.7548 7.7612 7.7612 8.0517 8.0517 8.1099 8.1099 8.1181 8.1181 8.6086 8.6086 k = 0.3333 0.5774 1.1856 ( 7362 PWs) bands (ev): 3.9775 3.9775 3.9790 3.9790 4.9019 4.9019 5.1094 5.1094 5.1361 5.1361 5.4254 5.4254 5.4969 5.4969 5.5453 5.5453 5.9527 5.9527 6.0594 6.0594 6.4008 6.4008 6.9640 6.9640 7.0859 7.0859 7.1064 7.1064 7.2774 7.2774 7.4431 7.4431 7.4667 7.4667 7.4877 7.4877 7.7541 7.7541 7.7561 7.7561 8.0606 8.0606 8.1048 8.1048 8.1103 8.1103 8.6118 8.6118 k = 0.3333 0.5774 1.1856 ( 7362 PWs) bands (ev): 3.9775 3.9775 3.9790 3.9790 4.9019 4.9019 5.1094 5.1094 5.1361 5.1361 5.4254 5.4254 5.4969 5.4969 5.5453 5.5453 5.9527 5.9527 6.0594 6.0594 6.4008 6.4008 6.9640 6.9640 7.0859 7.0859 7.1064 7.1064 7.2774 7.2774 7.4431 7.4431 7.4667 7.4667 7.4877 7.4877 7.7541 7.7541 7.7561 7.7561 8.0606 8.0606 8.1048 8.1048 8.1103 8.1103 8.6118 8.6118 k = 0.3210 0.5560 1.1856 ( 7354 PWs) bands (ev): 3.9647 3.9647 3.9921 3.9921 4.9022 4.9022 5.0975 5.0975 5.1489 5.1489 5.4247 5.4247 5.4973 5.4973 5.5454 5.5454 5.9521 5.9521 6.0591 6.0591 6.4013 6.4013 6.9587 6.9587 7.0835 7.0835 7.1125 7.1125 7.2764 7.2764 7.4392 7.4392 7.4667 7.4667 7.4864 7.4864 7.7561 7.7561 7.7607 7.7607 8.0533 8.0533 8.1075 8.1075 8.1199 8.1199 8.6083 8.6083 k = 0.3086 0.5346 1.1856 ( 7346 PWs) bands (ev): 3.9518 3.9518 4.0060 4.0060 4.9030 4.9030 5.0783 5.0783 5.1706 5.1706 5.4224 5.4224 5.4988 5.4988 5.5459 5.5459 5.9502 5.9502 6.0585 6.0585 6.4028 6.4028 6.9431 6.9431 7.0787 7.0787 7.1277 7.1277 7.2734 7.2734 7.4263 7.4263 7.4651 7.4651 7.4849 7.4849 7.7650 7.7650 7.7714 7.7714 8.0425 8.0425 8.1136 8.1136 8.1405 8.1405 8.5978 8.5978 k = 0.2963 0.5132 1.1856 ( 7346 PWs) bands (ev): 3.9396 3.9396 4.0198 4.0198 4.9045 4.9045 5.0589 5.0589 5.1942 5.1942 5.4183 5.4183 5.5007 5.5007 5.5479 5.5479 5.9466 5.9466 6.0580 6.0580 6.4051 6.4051 6.9193 6.9193 7.0745 7.0745 7.1476 7.1476 7.2683 7.2683 7.4045 7.4045 7.4584 7.4584 7.4864 7.4864 7.7810 7.7810 7.7875 7.7875 8.0350 8.0350 8.1249 8.1249 8.1642 8.1642 8.5804 8.5804 k = 0.2840 0.4918 1.1856 ( 7342 PWs) bands (ev): 3.9281 3.9281 4.0333 4.0333 4.9065 4.9065 5.0401 5.0401 5.2189 5.2189 5.4124 5.4124 5.5018 5.5018 5.5528 5.5528 5.9412 5.9412 6.0580 6.0580 6.4082 6.4082 6.8892 6.8892 7.0718 7.0718 7.1698 7.1698 7.2607 7.2607 7.3747 7.3747 7.4471 7.4471 7.4907 7.4907 7.8025 7.8025 7.8090 7.8090 8.0319 8.0319 8.1416 8.1416 8.1893 8.1893 8.5567 8.5567 k = 0.2716 0.4704 1.1856 ( 7346 PWs) bands (ev): 3.9176 3.9176 4.0465 4.0465 4.9091 4.9091 5.0225 5.0225 5.2442 5.2442 5.4050 5.4050 5.5007 5.5007 5.5620 5.5620 5.9339 5.9339 6.0587 6.0587 6.4120 6.4120 6.8545 6.8545 7.0709 7.0709 7.1929 7.1929 7.2508 7.2508 7.3382 7.3382 7.4332 7.4332 7.4967 7.4967 7.8265 7.8265 7.8371 7.8371 8.0327 8.0327 8.1634 8.1634 8.2156 8.2156 8.5277 8.5277 k = 0.2593 0.4491 1.1856 ( 7342 PWs) bands (ev): 3.9080 3.9080 4.0590 4.0590 4.9120 4.9120 5.0064 5.0064 5.2698 5.2698 5.3967 5.3967 5.4971 5.4971 5.5758 5.5758 5.9246 5.9246 6.0606 6.0606 6.4162 6.4162 6.8165 6.8165 7.0718 7.0718 7.2140 7.2140 7.2401 7.2401 7.2965 7.2965 7.4176 7.4176 7.5043 7.5043 7.8514 7.8514 7.8713 7.8713 8.0362 8.0362 8.1899 8.1899 8.2430 8.2430 8.4944 8.4944 k = 0.2469 0.4277 1.1856 ( 7338 PWs) bands (ev): 3.8994 3.8994 4.0709 4.0709 4.9150 4.9150 4.9923 4.9923 5.2952 5.2952 5.3880 5.3880 5.4913 5.4913 5.5936 5.5936 5.9135 5.9135 6.0639 6.0639 6.4208 6.4208 6.7763 6.7763 7.0744 7.0744 7.2138 7.2138 7.2444 7.2444 7.2545 7.2545 7.4011 7.4011 7.5138 7.5138 7.8764 7.8764 7.9099 7.9099 8.0413 8.0413 8.2204 8.2204 8.2718 8.2718 8.4585 8.4585 k = 0.2346 0.4063 1.1856 ( 7338 PWs) bands (ev): 3.8919 3.8919 4.0820 4.0820 4.9172 4.9172 4.9811 4.9811 5.3198 5.3198 5.3796 5.3796 5.4839 5.4839 5.6149 5.6149 5.9007 5.9007 6.0686 6.0686 6.4257 6.4257 6.7349 6.7349 7.0786 7.0786 7.1905 7.1905 7.2078 7.2078 7.2708 7.2708 7.3840 7.3840 7.5257 7.5257 7.8998 7.8998 7.9519 7.9519 8.0469 8.0469 8.2543 8.2543 8.3018 8.3018 8.4221 8.4221 k = 0.2222 0.3849 1.1856 ( 7324 PWs) bands (ev): 3.8855 3.8855 4.0922 4.0922 4.9173 4.9173 4.9742 4.9742 5.3413 5.3413 5.3733 5.3733 5.4756 5.4756 5.6393 5.6393 5.8863 5.8863 6.0750 6.0750 6.4307 6.4307 6.6931 6.6931 7.0840 7.0840 7.1470 7.1470 7.1793 7.1793 7.2948 7.2948 7.3667 7.3667 7.5400 7.5400 7.9195 7.9195 7.9960 7.9960 8.0523 8.0523 8.2907 8.2907 8.3325 8.3325 8.3888 8.3888 k = 0.2099 0.3635 1.1856 ( 7316 PWs) bands (ev): 3.8801 3.8801 4.1013 4.1013 4.9144 4.9144 4.9725 4.9725 5.3501 5.3501 5.3785 5.3785 5.4670 5.4670 5.6666 5.6666 5.8706 5.8706 6.0832 6.0832 6.4358 6.4358 6.6515 6.6515 7.0859 7.0859 7.1018 7.1018 7.1534 7.1534 7.3190 7.3190 7.3496 7.3496 7.5570 7.5570 7.9324 7.9324 8.0384 8.0384 8.0600 8.0600 8.3277 8.3277 8.3512 8.3512 8.3758 8.3758 k = 0.1975 0.3421 1.1856 ( 7312 PWs) bands (ev): 3.8757 3.8757 4.1095 4.1095 4.9087 4.9087 4.9758 4.9758 5.3452 5.3452 5.3945 5.3945 5.4597 5.4597 5.6963 5.6963 5.8538 5.8538 6.0933 6.0933 6.4406 6.4406 6.6107 6.6107 7.0435 7.0435 7.1010 7.1010 7.1259 7.1259 7.3324 7.3324 7.3433 7.3433 7.5765 7.5765 7.9350 7.9350 8.0539 8.0539 8.0942 8.0942 8.3325 8.3325 8.3713 8.3713 8.4055 8.4055 k = 0.1852 0.3208 1.1856 ( 7312 PWs) bands (ev): 3.8723 3.8723 4.1167 4.1167 4.9017 4.9017 4.9827 4.9827 5.3377 5.3377 5.4065 5.4065 5.4575 5.4575 5.7282 5.7282 5.8364 5.8364 6.1055 6.1055 6.4450 6.4450 6.5715 6.5715 6.9933 6.9933 7.0960 7.0960 7.1095 7.1095 7.3162 7.3162 7.3668 7.3668 7.5986 7.5986 7.9246 7.9246 8.0555 8.0555 8.1411 8.1411 8.3260 8.3260 8.4109 8.4109 8.4410 8.4410 k = 0.1728 0.2994 1.1856 ( 7300 PWs) bands (ev): 3.8699 3.8699 4.1228 4.1228 4.8944 4.8944 4.9920 4.9920 5.3300 5.3300 5.4075 5.4075 5.4650 5.4650 5.7610 5.7610 5.8197 5.8197 6.1200 6.1200 6.4483 6.4483 6.5348 6.5348 6.9437 6.9437 7.0653 7.0653 7.1178 7.1178 7.3007 7.3007 7.3898 7.3898 7.6230 7.6230 7.9014 7.9014 8.0545 8.0545 8.1889 8.1889 8.3313 8.3313 8.4513 8.4513 8.4780 8.4780 k = 0.1605 0.2780 1.1856 ( 7312 PWs) bands (ev): 3.8683 3.8683 4.1279 4.1279 4.8874 4.8874 5.0029 5.0029 5.3226 5.3226 5.4001 5.4001 5.4791 5.4791 5.7830 5.7830 5.8152 5.8152 6.1369 6.1369 6.4482 6.4482 6.5032 6.5032 6.8955 6.8955 7.0329 7.0329 7.1260 7.1260 7.2859 7.2859 7.4122 7.4122 7.6495 7.6495 7.8679 7.8679 8.0515 8.0515 8.2364 8.2364 8.3469 8.3469 8.4913 8.4913 8.5156 8.5156 k = 0.1481 0.2566 1.1856 ( 7316 PWs) bands (ev): 3.8675 3.8675 4.1321 4.1321 4.8811 4.8811 5.0151 5.0151 5.3157 5.3157 5.3894 5.3894 5.4945 5.4945 5.7721 5.7721 5.8452 5.8452 6.1562 6.1562 6.4376 6.4376 6.4840 6.4840 6.8493 6.8493 6.9992 6.9992 7.1331 7.1331 7.2719 7.2719 7.4338 7.4338 7.6779 7.6779 7.8279 7.8279 8.0470 8.0470 8.2831 8.2831 8.3700 8.3700 8.5304 8.5304 8.5535 8.5535 k = 0.1358 0.2352 1.1856 ( 7304 PWs) bands (ev): 3.8674 3.8674 4.1355 4.1355 4.8756 4.8756 5.0280 5.0280 5.3093 5.3093 5.3774 5.3774 5.5092 5.5092 5.7537 5.7537 5.8841 5.8841 6.1781 6.1781 6.4142 6.4142 6.4797 6.4797 6.8054 6.8054 6.9646 6.9646 7.1388 7.1388 7.2586 7.2586 7.4544 7.4544 7.7078 7.7078 7.7852 7.7852 8.0413 8.0413 8.3284 8.3284 8.3977 8.3977 8.5678 8.5678 8.5915 8.5915 k = 0.1235 0.2138 1.1856 ( 7300 PWs) bands (ev): 3.8679 3.8679 4.1380 4.1380 4.8709 4.8709 5.0416 5.0416 5.3035 5.3035 5.3652 5.3652 5.5222 5.5222 5.7345 5.7345 5.9253 5.9253 6.2023 6.2023 6.3871 6.3871 6.4814 6.4814 6.7640 6.7640 6.9291 6.9291 7.1423 7.1423 7.2454 7.2454 7.4738 7.4738 7.7340 7.7340 7.7474 7.7474 8.0348 8.0348 8.3721 8.3721 8.4277 8.4277 8.6022 8.6022 8.6299 8.6299 k = 0.1111 0.1925 1.1856 ( 7310 PWs) bands (ev): 3.8688 3.8688 4.1399 4.1399 4.8671 4.8671 5.0555 5.0555 5.2981 5.2981 5.3532 5.3532 5.5332 5.5332 5.7155 5.7155 5.9676 5.9676 6.2289 6.2289 6.3609 6.3609 6.4847 6.4847 6.7255 6.7255 6.8928 6.8928 7.1436 7.1436 7.2316 7.2316 7.4920 7.4920 7.7010 7.7010 7.7724 7.7724 8.0277 8.0277 8.4137 8.4137 8.4586 8.4586 8.6324 8.6324 8.6688 8.6688 k = 0.0988 0.1711 1.1856 ( 7306 PWs) bands (ev): 3.8701 3.8701 4.1413 4.1413 4.8640 4.8640 5.0694 5.0694 5.2933 5.2933 5.3419 5.3419 5.5421 5.5421 5.6975 5.6975 6.0103 6.0103 6.2573 6.2573 6.3370 6.3370 6.4885 6.4885 6.6901 6.6901 6.8558 6.8558 7.1427 7.1427 7.2162 7.2162 7.5087 7.5087 7.6659 7.6659 7.8046 7.8046 8.0205 8.0205 8.4528 8.4528 8.4891 8.4891 8.6573 8.6573 8.7083 8.7083 k = 0.0864 0.1497 1.1856 ( 7318 PWs) bands (ev): 3.8717 3.8717 4.1422 4.1422 4.8616 4.8616 5.0830 5.0830 5.2889 5.2889 5.3314 5.3314 5.5485 5.5485 5.6810 5.6810 6.0525 6.0525 6.2862 6.2862 6.3172 6.3172 6.4924 6.4924 6.6580 6.6580 6.8184 6.8184 7.1397 7.1397 7.1985 7.1985 7.5237 7.5237 7.6368 7.6368 7.8365 7.8365 8.0135 8.0135 8.4890 8.4890 8.5182 8.5182 8.6764 8.6764 8.7481 8.7481 k = 0.0741 0.1283 1.1856 ( 7322 PWs) bands (ev): 3.8733 3.8733 4.1427 4.1427 4.8598 4.8598 5.0960 5.0960 5.2848 5.2848 5.3221 5.3221 5.5525 5.5525 5.6664 5.6664 6.0935 6.0935 6.2920 6.2920 6.3250 6.3250 6.4964 6.4964 6.6293 6.6293 6.7805 6.7805 7.1344 7.1344 7.1789 7.1789 7.5370 7.5370 7.6146 7.6146 7.8673 7.8673 8.0072 8.0072 8.5219 8.5219 8.5453 8.5453 8.6893 8.6893 8.7876 8.7876 k = 0.0617 0.1069 1.1856 ( 7318 PWs) bands (ev): 3.8749 3.8749 4.1430 4.1430 4.8584 4.8584 5.1081 5.1081 5.2812 5.2812 5.3143 5.3143 5.5541 5.5541 5.6545 5.6545 6.1322 6.1322 6.2775 6.2775 6.3574 6.3574 6.5005 6.5005 6.6042 6.6042 6.7422 6.7422 7.1253 7.1253 7.1604 7.1604 7.5484 7.5484 7.5991 7.5991 7.8957 7.8957 8.0021 8.0021 8.5510 8.5510 8.5695 8.5695 8.6962 8.6962 8.8267 8.8267 k = 0.0494 0.0855 1.1856 ( 7314 PWs) bands (ev): 3.8764 3.8764 4.1431 4.1431 4.8575 4.8575 5.1187 5.1187 5.2779 5.2779 5.3080 5.3080 5.5536 5.5536 5.6455 5.6455 6.1671 6.1671 6.2646 6.2646 6.3922 6.3922 6.5048 6.5048 6.5826 6.5826 6.7038 6.7038 7.1099 7.1099 7.1475 7.1475 7.5576 7.5576 7.5892 7.5892 7.9203 7.9203 7.9988 7.9988 8.5758 8.5758 8.5904 8.5904 8.6978 8.6978 8.8649 8.8649 k = 0.0370 0.0642 1.1856 ( 7314 PWs) bands (ev): 3.8777 3.8777 4.1431 4.1431 4.8569 4.8569 5.1275 5.1275 5.2752 5.2752 5.3032 5.3032 5.5516 5.5516 5.6392 5.6392 6.1967 6.1967 6.2546 6.2546 6.4280 6.4280 6.5095 6.5095 6.5646 6.5646 6.6652 6.6652 7.0907 7.0907 7.1406 7.1406 7.5642 7.5642 7.5840 7.5840 7.9393 7.9393 7.9981 7.9981 8.5958 8.5958 8.6073 8.6073 8.6956 8.6956 8.9014 8.9014 k = 0.0247 0.0428 1.1856 ( 7314 PWs) bands (ev): 3.8787 3.8787 4.1431 4.1431 4.8565 4.8565 5.1341 5.1341 5.2731 5.2731 5.2999 5.2999 5.5491 5.5491 5.6353 5.6353 6.2190 6.2190 6.2479 6.2479 6.4637 6.4637 6.5150 6.5150 6.5504 6.5504 6.6270 6.6270 7.0732 7.0732 7.1367 7.1367 7.5681 7.5681 7.5822 7.5822 7.9512 7.9512 8.0003 8.0003 8.6104 8.6104 8.6197 8.6197 8.6918 8.6918 8.9350 8.9350 k = 0.0123 0.0214 1.1856 ( 7330 PWs) bands (ev): 3.8793 3.8793 4.1431 4.1431 4.8563 4.8563 5.1382 5.1382 5.2717 5.2717 5.2980 5.2980 5.5471 5.5471 5.6332 5.6332 6.2311 6.2311 6.2459 6.2459 6.4959 6.4959 6.5215 6.5215 6.5422 6.5422 6.5896 6.5896 7.0613 7.0613 7.1346 7.1346 7.5697 7.5697 7.5823 7.5823 7.9568 7.9568 8.0038 8.0038 8.6193 8.6193 8.6274 8.6274 8.6886 8.6886 8.9619 8.9619 k = 0.0000 0.0000 1.1856 ( 7334 PWs) bands (ev): 3.8795 3.8795 4.1431 4.1431 4.8562 4.8562 5.1396 5.1396 5.2713 5.2713 5.2974 5.2974 5.5464 5.5464 5.6326 5.6326 6.2337 6.2337 6.2469 6.2469 6.5114 6.5114 6.5231 6.5231 6.5557 6.5557 6.5569 6.5569 7.0571 7.0571 7.1340 7.1340 7.5700 7.5700 7.5826 7.5826 7.9583 7.9583 8.0054 8.0054 8.6223 8.6223 8.6300 8.6300 8.6873 8.6873 8.9735 8.9735 k = 0.5000 0.2887 1.1856 ( 7320 PWs) bands (ev): 3.8674 3.8674 4.1143 4.1143 4.9155 4.9155 4.9658 4.9658 5.3409 5.3409 5.4300 5.4300 5.4755 5.4755 5.5373 5.5373 5.9120 5.9120 6.0213 6.0213 6.4401 6.4401 6.7944 6.7944 7.0598 7.0598 7.2034 7.2034 7.2205 7.2205 7.3988 7.3988 7.4205 7.4205 7.4517 7.4517 7.8628 7.8628 7.8985 7.8985 7.9955 7.9955 8.2409 8.2409 8.3504 8.3504 8.3704 8.3704 k = 0.5000 0.2887 1.1609 ( 7332 PWs) bands (ev): 3.8642 3.8642 4.1051 4.1052 4.9129 4.9137 4.9739 4.9747 5.3293 5.3451 5.4230 5.4463 5.4735 5.4783 5.5351 5.5408 5.9116 5.9147 6.0218 6.0226 6.4390 6.4403 6.7946 6.7947 7.0589 7.0593 7.2045 7.2058 7.2184 7.2188 7.3919 7.3944 7.4234 7.4251 7.4528 7.4530 7.8579 7.8638 7.8996 7.9062 7.9960 7.9962 8.2371 8.2412 8.3343 8.3515 8.3721 8.3894 k = 0.5000 0.2887 1.1362 ( 7326 PWs) bands (ev): 3.8546 3.8547 4.0788 4.0789 4.9060 4.9073 4.9977 4.9994 5.3155 5.3388 5.4283 5.4614 5.4774 5.4816 5.5346 5.5459 5.9135 5.9195 6.0240 6.0258 6.4370 6.4397 6.7953 6.7954 7.0569 7.0576 7.2054 7.2060 7.2161 7.2167 7.3806 7.3838 7.4301 7.4317 7.4558 7.4562 7.8524 7.8606 7.9095 7.9192 7.9978 7.9983 8.2301 8.2381 8.3201 8.3381 8.3936 8.4120 k = 0.5000 0.2887 1.1115 ( 7322 PWs) bands (ev): 3.8389 3.8391 4.0380 4.0382 4.8946 4.8965 5.0344 5.0372 5.3023 5.3268 5.4405 5.4629 5.4856 5.4964 5.5363 5.5525 5.9178 5.9264 6.0278 6.0307 6.4348 6.4386 6.7963 6.7964 7.0540 7.0548 7.1905 7.1930 7.2232 7.2262 7.3711 7.3738 7.4375 7.4387 7.4602 7.4609 7.8475 7.8562 7.9241 7.9350 8.0008 8.0015 8.2200 8.2318 8.3080 8.3265 8.4184 8.4377 k = 0.5000 0.2887 1.0868 ( 7328 PWs) bands (ev): 3.8175 3.8177 3.9861 3.9863 4.8787 4.8809 5.0802 5.0843 5.2911 5.3137 5.4532 5.4610 5.4917 5.5158 5.5432 5.5605 5.9244 5.9352 6.0331 6.0375 6.4328 6.4376 6.7975 6.7977 7.0506 7.0513 7.1635 7.1691 7.2360 7.2404 7.3665 7.3684 7.4456 7.4462 7.4658 7.4669 7.8432 7.8517 7.9411 7.9526 8.0050 8.0059 8.2072 8.2226 8.2978 8.3170 8.4459 8.4662 k = 0.5000 0.2887 1.0621 ( 7316 PWs) bands (ev): 3.7906 3.7910 3.9260 3.9263 4.8583 4.8608 5.1312 5.1376 5.2826 5.3018 5.4592 5.4626 5.5014 5.5270 5.5599 5.5697 5.9333 5.9456 6.0399 6.0460 6.4320 6.4373 6.7987 6.7990 7.0470 7.0471 7.1261 7.1358 7.2523 7.2576 7.3681 7.3691 7.4543 7.4543 7.4727 7.4744 7.8392 7.8472 7.9590 7.9709 8.0101 8.0113 8.1924 8.2111 8.2893 8.3091 8.4758 8.4971 k = 0.5000 0.2887 1.0374 ( 7320 PWs) bands (ev): 3.7589 3.7594 3.8600 3.8605 4.8336 4.8362 5.1833 5.1939 5.2775 5.2916 5.4583 5.4680 5.5146 5.5332 5.5796 5.5821 5.9441 5.9572 6.0480 6.0561 6.4333 6.4386 6.7996 6.8000 7.0408 7.0435 7.0806 7.0964 7.2712 7.2775 7.3750 7.3754 7.4627 7.4633 7.4818 7.4839 7.8349 7.8423 7.9770 7.9896 8.0159 8.0178 8.1762 8.1981 8.2820 8.3025 8.5078 8.5300 k = 0.5000 0.2887 1.0127 ( 7308 PWs) bands (ev): 3.7228 3.7235 3.7900 3.7907 4.8048 4.8075 5.2293 5.2499 5.2795 5.2837 5.4594 5.4715 5.5295 5.5393 5.5896 5.6047 5.9564 5.9696 6.0576 6.0677 6.4380 6.4424 6.7997 6.8004 7.0247 7.0259 7.0437 7.0620 7.2923 7.2996 7.3860 7.3861 7.4713 7.4723 7.4936 7.4960 7.8303 7.8369 7.9942 8.0081 8.0222 8.0253 8.1597 8.1848 8.2753 8.2965 8.5413 8.5643 k = 0.5000 0.2887 0.9880 ( 7306 PWs) bands (ev): 3.6828 3.6838 3.7173 3.7180 4.7722 4.7750 5.2510 5.2745 5.3020 5.3062 5.4640 5.4755 5.5450 5.5470 5.5988 5.6260 5.9696 5.9817 6.0692 6.0810 6.4469 6.4490 6.7986 6.7994 6.9714 6.9843 7.0404 7.0495 7.3153 7.3236 7.3999 7.4001 7.4800 7.4812 7.5082 7.5106 7.8250 7.8309 8.0093 8.0257 8.0290 8.0347 8.1444 8.1723 8.2688 8.2907 8.5760 8.5995 k = 0.5000 0.2887 0.9633 ( 7310 PWs) bands (ev): 3.6391 3.6407 3.6432 3.6436 4.7363 4.7391 5.2542 5.2693 5.3342 5.3530 5.4739 5.4830 5.5578 5.5609 5.6065 5.6453 5.9826 5.9925 6.0836 6.0966 6.4583 6.4604 6.7955 6.7967 6.9137 6.9350 7.0395 7.0463 7.3398 7.3489 7.4161 7.4165 7.4891 7.4903 7.5252 7.5275 7.8190 7.8243 8.0209 8.0329 8.0450 8.0468 8.1318 8.1619 8.2619 8.2844 8.6113 8.6352 k = 0.5000 0.2887 0.9386 ( 7306 PWs) bands (ev): 3.5670 3.5681 3.5935 3.5948 4.6973 4.7003 5.2541 5.2642 5.3570 5.3881 5.4885 5.4982 5.5744 5.5772 5.6122 5.6626 5.9943 6.0008 6.1021 6.1154 6.4693 6.4781 6.7897 6.7914 6.8563 6.8864 7.0404 7.0463 7.3654 7.3752 7.4338 7.4346 7.4989 7.5002 7.5444 7.5464 7.8125 7.8171 8.0291 8.0364 8.0612 8.0626 8.1239 8.1548 8.2543 8.2773 8.6469 8.6708 k = 0.5000 0.2887 0.9139 ( 7316 PWs) bands (ev): 3.4908 3.4920 3.5449 3.5466 4.6558 4.6589 5.2531 5.2594 5.3689 5.4076 5.5026 5.5230 5.5938 5.5988 5.6164 5.6776 6.0033 6.0058 6.1254 6.1388 6.4788 6.4979 6.7787 6.7829 6.8043 6.8435 7.0432 7.0487 7.3917 7.4020 7.4523 7.4537 7.5099 7.5112 7.5653 7.5672 7.8053 7.8094 8.0354 8.0382 8.0765 8.0796 8.1218 8.1519 8.2456 8.2691 8.6822 8.7059 k = 0.5000 0.2887 0.8892 ( 7322 PWs) bands (ev): 3.4144 3.4157 3.4944 3.4963 4.6120 4.6152 5.2518 5.2546 5.3735 5.4157 5.5119 5.5516 5.6063 5.6239 5.6295 5.6907 6.0076 6.0091 6.1538 6.1675 6.4820 6.5138 6.7512 6.7707 6.7749 6.8125 7.0481 7.0535 7.4183 7.4287 7.4708 7.4725 7.5227 7.5240 7.5879 7.5895 7.7975 7.8013 8.0398 8.0418 8.0915 8.0956 8.1252 8.1531 8.2359 8.2598 8.7170 8.7402 k = 0.5000 0.2887 0.8645 ( 7316 PWs) bands (ev): 3.3382 3.3397 3.4423 3.4445 4.5663 4.5697 5.2495 5.2500 5.3742 5.4178 5.5159 5.5769 5.6074 5.6428 5.6622 5.7021 6.0068 6.0117 6.1871 6.2017 6.4725 6.5144 6.7279 6.7544 6.7586 6.7997 7.0552 7.0607 7.4448 7.4543 7.4882 7.4896 7.5386 7.5398 7.6120 7.6134 7.7891 7.7927 8.0435 8.0500 8.1051 8.1101 8.1327 8.1582 8.2257 8.2501 8.7510 8.7735 k = 0.5000 0.2887 0.8398 ( 7334 PWs) bands (ev): 3.2625 3.2640 3.3889 3.3914 4.5190 4.5225 5.2439 5.2476 5.3727 5.4170 5.5151 5.5921 5.6071 5.6664 5.6930 5.7125 6.0037 6.0115 6.2244 6.2404 6.4480 6.4905 6.7225 6.7341 6.7508 6.8078 7.0644 7.0700 7.4709 7.4775 7.5037 7.5042 7.5586 7.5598 7.6375 7.6387 7.7802 7.7838 8.0517 8.0619 8.1155 8.1213 8.1428 8.1661 8.2169 8.2417 8.7840 8.8055 k = 0.5000 0.2887 0.8151 ( 7330 PWs) bands (ev): 3.1875 3.1890 3.3346 3.3373 4.4703 4.4741 5.2374 5.2444 5.3701 5.4149 5.5101 5.5871 5.6191 5.6903 5.7167 5.7256 5.9989 6.0087 6.2648 6.2827 6.4113 6.4483 6.7044 6.7100 6.7760 6.8338 7.0755 7.0812 7.4959 7.4964 7.5146 7.5206 7.5826 7.5839 7.6646 7.6657 7.7708 7.7745 8.0658 8.0786 8.1196 8.1262 8.1548 8.1759 8.2135 8.2380 8.8157 8.8360 k = 0.5000 0.2887 0.7904 ( 7324 PWs) bands (ev): 3.1133 3.1149 3.2796 3.2826 4.4207 4.4245 5.2298 5.2403 5.3667 5.4120 5.5010 5.5745 5.6322 5.7123 5.7272 5.7469 5.9922 6.0036 6.3066 6.3265 6.3681 6.3988 6.6773 6.6826 6.8202 6.8725 7.0880 7.0939 7.5077 7.5207 7.5234 7.5396 7.6098 7.6111 7.6931 7.6943 7.7611 7.7648 8.0866 8.1003 8.1147 8.1216 8.1682 8.1865 8.2196 8.2426 8.8462 8.8651 k = 0.5000 0.2887 0.7657 ( 7328 PWs) bands (ev): 3.0401 3.0418 3.2243 3.2274 4.3702 4.3742 5.2207 5.2349 5.3630 5.4086 5.4879 5.5585 5.6434 5.7318 5.7348 5.7659 5.9835 5.9956 6.3210 6.3448 6.3500 6.3740 6.6464 6.6526 6.8728 6.9195 7.1015 7.1074 7.5146 7.5284 7.5466 7.5606 7.6395 7.6406 7.7230 7.7239 7.7517 7.7549 8.0986 8.1077 8.1142 8.1300 8.1832 8.1986 8.2348 8.2559 8.8752 8.8926 k = 0.5000 0.2887 0.7410 ( 7312 PWs) bands (ev): 2.9681 2.9699 3.1687 3.1721 4.3192 4.3233 5.2097 5.2279 5.3590 5.4049 5.4712 5.5400 5.6527 5.7415 5.7485 5.7809 5.9723 5.9842 6.2773 6.2978 6.3884 6.4148 6.6135 6.6220 6.9299 6.9717 7.1153 7.1213 7.5181 7.5322 7.5722 7.5831 7.6710 7.6716 7.7381 7.7440 7.7552 7.7590 8.0790 8.0879 8.1482 8.1634 8.1996 8.2130 8.2560 8.2756 8.9027 8.9185 k = 0.5000 0.2887 0.7163 ( 7314 PWs) bands (ev): 2.8974 2.8992 3.1132 3.1167 4.2679 4.2721 5.1965 5.2189 5.3548 5.4011 5.4516 5.5196 5.6599 5.7472 5.7626 5.7919 5.9581 5.9685 6.2366 6.2544 6.4202 6.4505 6.5826 6.5946 6.9894 7.0269 7.1291 7.1350 7.5186 7.5337 7.5993 7.6075 7.7025 7.7034 7.7298 7.7360 7.7866 7.7902 8.0574 8.0656 8.1881 8.2006 8.2179 8.2311 8.2813 8.2998 8.9287 8.9428 k = 0.5000 0.2887 0.6916 ( 7314 PWs) bands (ev): 2.8281 2.8300 3.0580 3.0616 4.2166 4.2207 5.1806 5.2073 5.3501 5.3971 5.4301 5.4979 5.6649 5.7514 5.7742 5.7990 5.9408 5.9477 6.2010 6.2174 6.4358 6.4671 6.5658 6.5787 7.0495 7.0831 7.1423 7.1482 7.5160 7.5325 7.6283 7.6345 7.7198 7.7203 7.7375 7.7413 7.8188 7.8229 8.0372 8.0442 8.2332 8.2351 8.2386 8.2592 8.3101 8.3272 8.9532 8.9656 k = 0.5000 0.2887 0.6669 ( 7314 PWs) bands (ev): 2.7604 2.7623 3.0032 3.0069 4.1653 4.1695 5.1617 5.1925 5.3448 5.3929 5.4079 5.4757 5.6674 5.7534 5.7835 5.8021 5.9211 5.9221 6.1712 6.1876 6.4265 6.4502 6.5771 6.5828 7.1079 7.1365 7.1554 7.1624 7.5101 7.5282 7.6589 7.6643 7.7123 7.7164 7.7688 7.7689 7.8511 7.8557 8.0224 8.0274 8.2616 8.2621 8.2828 8.3020 8.3421 8.3573 8.9761 8.9870 k = 0.5000 0.2887 0.6422 ( 7318 PWs) bands (ev): 2.6943 2.6962 2.9490 2.9528 4.1144 4.1186 5.1394 5.1736 5.3378 5.3870 5.3883 5.4534 5.6671 5.7517 5.7906 5.8015 5.8932 5.9012 6.1469 6.1641 6.3978 6.4139 6.6014 6.6021 7.1537 7.1643 7.1775 7.1985 7.5008 7.5205 7.6849 7.6940 7.7079 7.7176 7.7958 7.7978 7.8834 7.8886 8.0173 8.0197 8.2880 8.2892 8.3363 8.3498 8.3788 8.3895 8.9975 9.0069 k = 0.5000 0.2887 0.6175 ( 7322 PWs) bands (ev): 2.6299 2.6318 2.8955 2.8994 4.0640 4.0681 5.1135 5.1502 5.3274 5.3699 5.3827 5.4320 5.6635 5.7439 5.7957 5.7986 5.8629 5.8834 6.1268 6.1454 6.3599 6.3713 6.6240 6.6281 7.1686 7.1740 7.2246 7.2467 7.4887 7.5096 7.6896 7.6944 7.7339 7.7407 7.8194 7.8233 7.9168 7.9222 8.0249 8.0256 8.3179 8.3205 8.3930 8.3952 8.4235 8.4239 9.0175 9.0255 k = 0.5000 0.2887 0.5928 ( 7318 PWs) bands (ev): 2.5673 2.5692 2.8430 2.8469 4.0143 4.0184 5.0840 5.1220 5.3126 5.3585 5.3749 5.4130 5.6561 5.7286 5.7952 5.7990 5.8339 5.8689 6.1095 6.1298 6.3184 6.3263 6.6458 6.6512 7.1766 7.1808 7.2698 7.2888 7.4751 7.4969 7.6828 7.6856 7.7677 7.7729 7.8419 7.8467 7.9532 7.9582 8.0448 8.0483 8.3523 8.3564 8.4357 8.4522 8.4592 8.4784 9.0363 9.0430 k = 0.5000 0.2887 0.5681 ( 7316 PWs) bands (ev): 2.5067 2.5085 2.7915 2.7954 3.9654 3.9694 5.0511 5.0891 5.2945 5.3515 5.3622 5.3985 5.6446 5.7068 5.7919 5.8002 5.8082 5.8574 6.0937 6.1156 6.2756 6.2807 6.6646 6.6703 7.1826 7.1857 7.3041 7.3198 7.4628 7.4850 7.6730 7.6754 7.7985 7.8030 7.8672 7.8719 7.9952 7.9993 8.0771 8.0827 8.3915 8.3970 8.4748 8.4952 8.5145 8.5380 9.0540 9.0596 k = 0.5000 0.2887 0.5434 ( 7314 PWs) bands (ev): 2.4480 2.4498 2.7412 2.7451 3.9176 3.9215 5.0153 5.0521 5.2749 5.3437 5.3468 5.3894 5.6294 5.6814 5.7852 5.7882 5.8012 5.8476 6.0783 6.1018 6.2331 6.2353 6.6796 6.6850 7.1871 7.1893 7.3213 7.3343 7.4566 7.4783 7.6629 7.6655 7.8238 7.8277 7.8986 7.9026 8.0450 8.0476 8.1185 8.1256 8.4353 8.4422 8.5138 8.5325 8.5780 8.6004 9.0710 9.0757 k = 0.5000 0.2887 0.5187 ( 7302 PWs) bands (ev): 2.3913 2.3931 2.6922 2.6961 3.8709 3.8748 4.9770 5.0119 5.2547 5.3216 5.3434 5.3834 5.6113 5.6548 5.7668 5.7832 5.8000 5.8386 6.0625 6.0876 6.1908 6.1916 6.6908 6.6954 7.1906 7.1916 7.3180 7.3297 7.4588 7.4787 7.6547 7.6581 7.8425 7.8456 7.9377 7.9406 8.1028 8.1037 8.1661 8.1744 8.4833 8.4914 8.5530 8.5703 8.6428 8.6645 9.0874 9.0914 k = 0.5000 0.2887 0.4940 ( 7304 PWs) bands (ev): 2.3368 2.3386 2.6447 2.6485 3.8256 3.8293 4.9368 4.9694 5.2338 5.2972 5.3405 5.3785 5.5919 5.6285 5.7507 5.7759 5.7980 5.8303 6.0460 6.0723 6.1478 6.1520 6.6981 6.7017 7.1930 7.1930 7.2993 7.3104 7.4648 7.4828 7.6504 7.6549 7.8552 7.8574 7.9843 7.9860 8.1671 8.1677 8.2181 8.2273 8.5351 8.5444 8.5924 8.6083 8.7086 8.7298 9.1038 9.1072 k = 0.5000 0.2887 0.4693 ( 7312 PWs) bands (ev): 2.2845 2.2862 2.5987 2.6024 3.7817 3.7852 4.8953 4.9254 5.2121 5.2713 5.3380 5.3741 5.5723 5.6035 5.7360 5.7657 5.7952 5.8229 6.0282 6.0557 6.1067 6.1148 6.7017 6.7043 7.1933 7.1946 7.2720 7.2827 7.4695 7.4861 7.6507 7.6564 7.8633 7.8646 8.0371 8.0375 8.2363 8.2381 8.2730 8.2833 8.5901 8.6005 8.6317 8.6463 8.7748 8.7955 9.1203 9.1235 k = 0.5000 0.2887 0.4446 ( 7316 PWs) bands (ev): 2.2344 2.2361 2.5543 2.5579 3.7393 3.7427 4.8531 4.8807 5.1897 5.2443 5.3356 5.3696 5.5534 5.5800 5.7217 5.7524 5.7921 5.8165 6.0092 6.0376 6.0682 6.0804 6.7021 6.7037 7.1922 7.1948 7.2408 7.2511 7.4713 7.4868 7.6552 7.6620 7.8681 7.8686 8.0940 8.0945 8.3100 8.3126 8.3300 8.3414 8.6473 8.6594 8.6712 8.6842 8.8409 8.8612 9.1375 9.1405 k = 0.5000 0.2887 0.4199 ( 7312 PWs) bands (ev): 2.1866 2.1883 2.5117 2.5153 3.6987 3.7019 4.8107 4.8358 5.1667 5.2165 5.3332 5.3647 5.5356 5.5582 5.7072 5.7364 5.7887 5.8109 5.9889 6.0178 6.0329 6.0490 6.6997 6.7002 7.1875 7.1902 7.2116 7.2205 7.4709 7.4854 7.6628 7.6705 7.8705 7.8706 8.1538 8.1549 8.3869 8.3881 8.3899 8.4009 8.7023 8.7151 8.7204 8.7221 8.9064 8.9264 9.1554 9.1586 k = 0.5000 0.2887 0.3952 ( 7316 PWs) bands (ev): 2.1413 2.1428 2.4710 2.4744 3.6598 3.6628 4.7686 4.7914 5.1433 5.1884 5.3305 5.3594 5.5190 5.5377 5.6922 5.7184 5.7853 5.8060 5.9675 5.9942 6.0030 6.0207 6.6945 6.6947 7.1658 7.1690 7.2009 7.2024 7.4692 7.4828 7.6723 7.6806 7.8712 7.8717 8.2157 8.2173 8.4464 8.4588 8.4662 8.4711 8.7446 8.7597 8.7734 8.7836 8.9707 8.9903 9.1744 9.1780 k = 0.5000 0.2887 0.3705 ( 7312 PWs) bands (ev): 2.0983 2.0998 2.4323 2.4355 3.6228 3.6257 4.7273 4.7479 5.1197 5.1603 5.3274 5.3533 5.5036 5.5186 5.6770 5.6992 5.7819 5.8016 5.9453 5.9662 5.9797 5.9954 6.6868 6.6878 7.1326 7.1377 7.1970 7.1986 7.4671 7.4798 7.6830 7.6916 7.8712 7.8720 8.2789 8.2806 8.5038 8.5175 8.5469 8.5518 8.7838 8.7979 8.8368 8.8483 9.0332 9.0524 9.1943 9.1985 k = 0.5000 0.2887 0.3458 ( 7304 PWs) bands (ev): 2.0579 2.0593 2.3956 2.3987 3.5877 3.5905 4.6872 4.7058 5.0963 5.1326 5.3237 5.3463 5.4893 5.5006 5.6618 5.6798 5.7786 5.7973 5.9225 5.9392 5.9579 5.9726 6.6778 6.6794 7.0992 7.1044 7.1939 7.1969 7.4652 7.4767 7.6942 7.7028 7.8708 7.8718 8.3424 8.3442 8.5590 8.5736 8.6283 8.6334 8.8234 8.8371 8.9020 8.9143 9.0933 9.1119 9.2151 9.2202 k = 0.5000 0.2887 0.3211 ( 7288 PWs) bands (ev): 2.0200 2.0214 2.3610 2.3639 3.5548 3.5573 4.6485 4.6652 5.0733 5.1056 5.3192 5.3382 5.4758 5.4835 5.6470 5.6610 5.7752 5.7933 5.8996 5.9145 5.9365 5.9521 6.6678 6.6698 7.0668 7.0719 7.1913 7.1949 7.4635 7.4740 7.7055 7.7140 7.8702 7.8713 8.4056 8.4075 8.6109 8.6259 8.7096 8.7148 8.8645 8.8780 8.9686 8.9814 9.1504 9.1681 9.2366 9.2429 k = 0.5000 0.2887 0.2964 ( 7296 PWs) bands (ev): 1.9847 1.9860 2.3287 2.3314 3.5239 3.5263 4.6117 4.6267 5.0509 5.0796 5.3139 5.3292 5.4631 5.4674 5.6330 5.6434 5.7716 5.7892 5.8770 5.8920 5.9160 5.9337 6.6572 6.6594 7.0360 7.0408 7.1886 7.1926 7.4622 7.4717 7.7167 7.7250 7.8697 7.8709 8.4680 8.4699 8.6582 8.6731 8.7901 8.7954 8.9078 8.9211 9.0362 9.0494 9.2038 9.2203 9.2584 9.2662 k = 0.5000 0.2887 0.2717 ( 7304 PWs) bands (ev): 1.9521 1.9533 2.2987 2.3012 3.4953 3.4975 4.5770 4.5903 5.0296 5.0550 5.3075 5.3191 5.4512 5.4524 5.6204 5.6276 5.7676 5.7850 5.8550 5.8716 5.8970 5.9172 6.6463 6.6487 7.0071 7.0116 7.1857 7.1900 7.4613 7.4697 7.7276 7.7355 7.8694 7.8705 8.5292 8.5312 8.7003 8.7144 8.8692 8.8743 8.9535 8.9664 9.1045 9.1179 9.2529 9.2673 9.2805 9.2906 k = 0.5000 0.2887 0.2470 ( 7298 PWs) bands (ev): 1.9222 1.9232 2.2710 2.2733 3.4690 3.4709 4.5446 4.5564 5.0095 5.0318 5.3000 5.3083 5.4385 5.4400 5.6093 5.6137 5.7628 5.7803 5.8343 5.8528 5.8802 5.9025 6.6355 6.6380 6.9803 6.9846 7.1829 7.1871 7.4607 7.4680 7.7381 7.7454 7.8691 7.8702 8.5887 8.5907 8.7370 8.7498 8.9459 8.9509 9.0011 9.0134 9.1735 9.1868 9.2957 9.3043 9.3050 9.3193 k = 0.5000 0.2887 0.2223 ( 7312 PWs) bands (ev): 1.8950 1.8959 2.2458 2.2479 3.4450 3.4467 4.5148 4.5252 4.9909 5.0103 5.2915 5.2969 5.4260 5.4295 5.5998 5.6020 5.7570 5.7747 5.8155 5.8356 5.8661 5.8894 6.6249 6.6274 6.9559 6.9598 7.1800 7.1842 7.4603 7.4667 7.7479 7.7547 7.8691 7.8701 8.6459 8.6482 8.7687 8.7798 9.0197 9.0242 9.0491 9.0607 9.2425 9.2555 9.3221 9.3314 9.3399 9.3541 k = 0.5000 0.2887 0.1976 ( 7316 PWs) bands (ev): 1.8705 1.8714 2.2231 2.2250 3.4234 3.4249 4.4877 4.4967 4.9738 4.9906 5.2823 5.2854 5.4150 5.4198 5.5919 5.5924 5.7502 5.7674 5.7999 5.8200 5.8550 5.8779 6.6150 6.6173 6.9339 6.9374 7.1772 7.1811 7.4600 7.4655 7.7571 7.7633 7.8691 7.8701 8.7001 8.7029 8.7962 8.8051 9.0897 9.0937 9.0958 9.1068 9.3109 9.3226 9.3441 9.3550 9.3758 9.3868 k = 0.5000 0.2887 0.1729 ( 7316 PWs) bands (ev): 1.8489 1.8497 2.2029 2.2046 3.4042 3.4056 4.4635 4.4712 4.9586 4.9729 5.2727 5.2741 5.4055 5.4109 5.5848 5.5856 5.7424 5.7575 5.7883 5.8061 5.8468 5.8681 6.6058 6.6079 6.9143 6.9175 7.1745 7.1782 7.4599 7.4645 7.7655 7.7710 7.8693 7.8701 8.7504 8.7542 8.8207 8.8269 9.1392 9.1495 9.1553 9.1587 9.3665 9.3751 9.3803 9.3830 9.4123 9.4158 k = 0.5000 0.2887 0.1482 ( 7320 PWs) bands (ev): 1.8301 1.8307 2.1854 2.1868 3.3875 3.3887 4.4423 4.4488 4.9452 4.9572 5.2632 5.2635 5.3975 5.4030 5.5789 5.5806 5.7341 5.7459 5.7803 5.7942 5.8410 5.8598 6.5975 6.5994 6.8974 6.9001 7.1721 7.1754 7.4598 7.4636 7.7730 7.7778 7.8695 7.8702 8.7947 8.8007 8.8439 8.8463 9.1777 9.1871 9.2157 9.2185 9.3901 9.4015 9.4211 9.4309 9.4503 9.4635 k = 0.5000 0.2887 0.1235 ( 7300 PWs) bands (ev): 1.8141 1.8147 2.1704 2.1717 3.3733 3.3743 4.4242 4.4297 4.9339 4.9437 5.2538 5.2542 5.3909 5.3960 5.5745 5.5767 5.7257 5.7342 5.7744 5.7841 5.8373 5.8531 6.5903 6.5920 6.8830 6.8853 7.1699 7.1728 7.4598 7.4629 7.7796 7.7836 7.8698 7.8704 8.8290 8.8382 8.8669 8.8694 9.2098 9.2178 9.2702 9.2723 9.4156 9.4258 9.4446 9.4551 9.5048 9.5194 k = 0.5000 0.2887 0.0988 ( 7304 PWs) bands (ev): 1.8011 1.8015 2.1582 2.1592 3.3617 3.3625 4.4095 4.4137 4.9246 4.9324 5.2456 5.2462 5.3857 5.3900 5.5714 5.5738 5.7180 5.7238 5.7698 5.7761 5.8350 5.8475 6.5842 6.5856 6.8713 6.8732 7.1682 7.1705 7.4599 7.4623 7.7852 7.7884 7.8700 7.8706 8.8511 8.8600 8.8949 8.8988 9.2348 9.2410 9.3177 9.3193 9.4427 9.4501 9.4626 9.4726 9.5548 9.5683 k = 0.5000 0.2887 0.0741 ( 7300 PWs) bands (ev): 1.7909 1.7912 2.1487 2.1494 3.3527 3.3533 4.3980 4.4012 4.9176 4.9233 5.2389 5.2396 5.3819 5.3852 5.5695 5.5715 5.7115 5.7152 5.7662 5.7699 5.8339 5.8432 6.5795 6.5806 6.8622 6.8636 7.1668 7.1686 7.4600 7.4617 7.7896 7.7921 7.8703 7.8707 8.8650 8.8715 8.9239 8.9268 9.2528 9.2571 9.3570 9.3583 9.4699 9.4712 9.4770 9.4893 9.5937 9.6051 k = 0.5000 0.2887 0.0494 ( 7300 PWs) bands (ev): 1.7836 1.7838 2.1419 2.1424 3.3462 3.3466 4.3899 4.3920 4.9128 4.9166 5.2340 5.2346 5.3793 5.3815 5.5683 5.5699 5.7067 5.7088 5.7635 5.7655 5.8337 5.8398 6.5761 6.5768 6.8557 6.8567 7.1659 7.1671 7.4601 7.4612 7.7930 7.7946 7.8705 7.8708 8.8742 8.8784 8.9470 8.9489 9.2645 9.2671 9.3867 9.3877 9.4852 9.4863 9.4968 9.5074 9.6194 9.6278 k = 0.5000 0.2887 0.0247 ( 7310 PWs) bands (ev): 1.7793 1.7794 2.1379 2.1382 3.3424 3.3426 4.3853 4.3863 4.9102 4.9121 5.2311 5.2314 5.3779 5.3791 5.5679 5.5688 5.7038 5.7048 5.7619 5.7627 5.8342 5.8373 6.5742 6.5745 6.8520 6.8525 7.1655 7.1661 7.4603 7.4608 7.7951 7.7960 7.8707 7.8708 8.8799 8.8819 8.9618 8.9628 9.2711 9.2724 9.4053 9.4059 9.4930 9.4933 9.5165 9.5220 9.6335 9.6380 k = 0.5000 0.2887-0.0000 ( 7310 PWs) bands (ev): 1.7779 1.7779 2.1366 2.1366 3.3412 3.3412 4.3840 4.3840 4.9100 4.9100 5.2303 5.2303 5.3779 5.3779 5.5681 5.5681 5.7031 5.7031 5.7616 5.7616 5.8354 5.8354 6.5736 6.5736 6.8509 6.8509 7.1655 7.1655 7.4605 7.4605 7.7961 7.7961 7.8708 7.8708 8.8824 8.8824 8.9672 8.9672 9.2736 9.2736 9.4118 9.4118 9.4957 9.4957 9.5259 9.5259 9.6393 9.6393 k = 0.3333 0.5774-0.0000 ( 7287 PWs) bands (ev): 2.0160 2.0160 2.0179 2.0179 3.0140 3.0140 4.6555 4.6555 5.0040 5.0040 5.0098 5.0098 5.4553 5.4553 5.5204 5.5204 5.6259 5.6259 5.7538 5.7538 5.8314 5.8314 6.8515 6.8515 6.9282 6.9282 6.9478 6.9478 7.4964 7.4964 7.7955 7.7955 7.8198 7.8198 8.7847 8.7847 9.2907 9.2907 9.3161 9.3161 9.4607 9.4607 9.4862 9.4862 9.5010 9.5010 9.5353 9.5353 k = 0.3333 0.5774 0.0247 ( 7299 PWs) bands (ev): 2.0174 2.0174 2.0191 2.0194 3.0156 3.0156 4.6568 4.6568 5.0052 5.0052 5.0109 5.0110 5.4566 5.4566 5.5190 5.5227 5.6263 5.6263 5.7544 5.7544 5.8290 5.8346 6.8516 6.8516 6.9291 6.9297 6.9489 6.9489 7.4957 7.4957 7.7955 7.7962 7.8202 7.8202 8.7828 8.7828 9.2840 9.2861 9.3105 9.3105 9.4505 9.4505 9.4588 9.4661 9.4817 9.4817 9.5520 9.5607 k = 0.3333 0.5774 0.0494 ( 7284 PWs) bands (ev): 2.0215 2.0215 2.0231 2.0236 3.0205 3.0205 4.6608 4.6608 5.0086 5.0086 5.0144 5.0144 5.4608 5.4608 5.5186 5.5259 5.6273 5.6273 5.7564 5.7564 5.8273 5.8386 6.8519 6.8519 6.9323 6.9335 6.9522 6.9522 7.4938 7.4938 7.7960 7.7975 7.8211 7.8211 8.7772 8.7772 9.2663 9.2701 9.2936 9.2936 9.4173 9.4173 9.4183 9.4250 9.4648 9.4648 9.5845 9.5936 k = 0.3333 0.5774 0.0741 ( 7293 PWs) bands (ev): 2.0283 2.0283 2.0298 2.0305 3.0287 3.0287 4.6674 4.6674 5.0144 5.0144 5.0202 5.0202 5.4676 5.4676 5.5192 5.5299 5.6289 5.6289 5.7595 5.7595 5.8263 5.8432 6.8524 6.8524 6.9378 6.9396 6.9576 6.9576 7.4905 7.4905 7.7971 7.7993 7.8226 7.8226 8.7678 8.7678 9.2378 9.2430 9.2654 9.2654 9.3744 9.3745 9.3745 9.3795 9.4500 9.4500 9.6163 9.6247 k = 0.3333 0.5774 0.0988 ( 7296 PWs) bands (ev): 2.0378 2.0378 2.0391 2.0401 3.0401 3.0401 4.6766 4.6766 5.0224 5.0224 5.0280 5.0283 5.4770 5.4770 5.5207 5.5347 5.6313 5.6313 5.7640 5.7640 5.8262 5.8486 6.8532 6.8532 6.9456 6.9481 6.9651 6.9651 7.4860 7.4860 7.7988 7.8017 7.8248 7.8248 8.7548 8.7548 9.1990 9.2053 9.2260 9.2260 9.3286 9.3295 9.3295 9.3320 9.4329 9.4329 9.6460 9.6529 k = 0.3333 0.5774 0.1235 ( 7284 PWs) bands (ev): 2.0499 2.0499 2.0512 2.0524 3.0547 3.0547 4.6883 4.6883 5.0324 5.0324 5.0379 5.0385 5.4890 5.4890 5.5233 5.5402 5.6344 5.6344 5.7697 5.7697 5.8271 5.8547 6.8541 6.8541 6.9555 6.9588 6.9747 6.9747 7.4802 7.4802 7.8011 7.8046 7.8274 7.8274 8.7383 8.7383 9.1507 9.1580 9.1765 9.1765 9.2815 9.2835 9.2836 9.2836 9.4135 9.4135 9.6728 9.6771 k = 0.3333 0.5774 0.1482 ( 7293 PWs) bands (ev): 2.0648 2.0648 2.0659 2.0673 3.0725 3.0725 4.7026 4.7026 5.0444 5.0444 5.0496 5.0507 5.5034 5.5034 5.5270 5.5464 5.6383 5.6383 5.7766 5.7766 5.8288 5.8615 6.8552 6.8552 6.9677 6.9718 6.9863 6.9863 7.4734 7.4734 7.8038 7.8079 7.8305 7.8305 8.7185 8.7185 9.0941 9.1025 9.1188 9.1188 9.2329 9.2341 9.2365 9.2365 9.3924 9.3924 9.6964 9.6977 k = 0.3333 0.5774 0.1729 ( 7293 PWs) bands (ev): 2.0823 2.0823 2.0833 2.0849 3.0934 3.0934 4.7193 4.7193 5.0582 5.0582 5.0630 5.0648 5.5201 5.5201 5.5318 5.5532 5.6430 5.6430 5.7846 5.7846 5.8315 5.8690 6.8564 6.8564 6.9819 6.9870 7.0000 7.0000 7.4656 7.4656 7.8068 7.8115 7.8339 7.8339 8.6956 8.6956 9.0308 9.0404 9.0546 9.0546 9.1828 9.1837 9.1879 9.1879 9.3700 9.3700 9.7147 9.7168 k = 0.3333 0.5774 0.1976 ( 7290 PWs) bands (ev): 2.1024 2.1024 2.1033 2.1051 3.1174 3.1174 4.7384 4.7384 5.0736 5.0736 5.0778 5.0806 5.5377 5.5387 5.5387 5.5605 5.6487 5.6487 5.7937 5.7937 5.8353 5.8771 6.8578 6.8578 6.9981 7.0042 7.0155 7.0155 7.4568 7.4568 7.8103 7.8153 7.8377 7.8377 8.6698 8.6698 8.9621 8.9730 8.9855 8.9855 9.1314 9.1323 9.1376 9.1376 9.3469 9.3469 9.7280 9.7335 k = 0.3333 0.5774 0.2223 ( 7284 PWs) bands (ev): 2.1250 2.1250 2.1258 2.1278 3.1444 3.1444 4.7598 4.7598 5.0903 5.0903 5.0938 5.0979 5.5450 5.5592 5.5592 5.5682 5.6556 5.6556 5.8038 5.8038 5.8403 5.8859 6.8594 6.8594 7.0162 7.0235 7.0329 7.0329 7.4473 7.4473 7.8139 7.8194 7.8417 7.8417 8.6413 8.6413 8.8894 8.9015 8.9127 8.9127 9.0786 9.0797 9.0855 9.0855 9.3235 9.3235 9.6490 9.6490 k = 0.3333 0.5774 0.2470 ( 7299 PWs) bands (ev): 2.1502 2.1502 2.1509 2.1531 3.1743 3.1743 4.7834 4.7834 5.1080 5.1080 5.1106 5.1165 5.5535 5.5763 5.5812 5.5812 5.6638 5.6638 5.8148 5.8148 5.8464 5.8952 6.8610 6.8610 7.0360 7.0445 7.0519 7.0519 7.4373 7.4373 7.8177 7.8234 7.8457 7.8457 8.6104 8.6104 8.8136 8.8270 8.8372 8.8372 9.0247 9.0260 9.0321 9.0321 9.2999 9.2999 9.5640 9.5640 k = 0.3333 0.5774 0.2717 ( 7311 PWs) bands (ev): 2.1779 2.1779 2.1785 2.1809 3.2070 3.2070 4.8091 4.8091 5.1266 5.1266 5.1279 5.1361 5.5636 5.5847 5.6042 5.6042 5.6736 5.6736 5.8265 5.8265 5.8539 5.9050 6.8627 6.8627 7.0574 7.0673 7.0724 7.0724 7.4268 7.4268 7.8215 7.8273 7.8496 7.8496 8.5773 8.5773 8.7358 8.7503 8.7596 8.7596 8.9700 8.9715 8.9775 8.9775 9.2766 9.2766 9.4772 9.4772 k = 0.3333 0.5774 0.2964 ( 7317 PWs) bands (ev): 2.2081 2.2081 2.2085 2.2111 3.2425 3.2425 4.8368 4.8368 5.1454 5.1456 5.1456 5.1563 5.5753 5.5934 5.6277 5.6277 5.6855 5.6855 5.8389 5.8389 5.8626 5.9152 6.8644 6.8644 7.0800 7.0914 7.0943 7.0943 7.4162 7.4162 7.8253 7.8311 7.8534 7.8534 8.5423 8.5423 8.6565 8.6722 8.6808 8.6808 8.9148 8.9164 8.9222 8.9222 9.2535 9.2535 9.3893 9.3893 k = 0.3333 0.5774 0.3211 ( 7311 PWs) bands (ev): 2.2406 2.2406 2.2409 2.2436 3.2806 3.2806 4.8663 4.8663 5.1627 5.1648 5.1648 5.1769 5.5887 5.6023 5.6512 5.6512 5.6999 5.6999 5.8519 5.8519 5.8728 5.9259 6.8662 6.8662 7.1037 7.1168 7.1173 7.1173 7.4055 7.4055 7.8288 7.8344 7.8567 7.8567 8.5058 8.5058 8.5765 8.5934 8.6017 8.6017 8.8592 8.8608 8.8664 8.8664 9.2308 9.2308 9.3010 9.3010 k = 0.3333 0.5774 0.3458 ( 7305 PWs) bands (ev): 2.2755 2.2755 2.2757 2.2786 3.3214 3.3214 4.8974 4.8974 5.1794 5.1839 5.1839 5.1976 5.6038 5.6115 5.6738 5.6738 5.7172 5.7172 5.8654 5.8654 5.8844 5.9370 6.8680 6.8680 7.1280 7.1409 7.1409 7.1429 7.3951 7.3951 7.8320 7.8372 7.8594 7.8594 8.4674 8.4674 8.4966 8.5145 8.5233 8.5233 8.8036 8.8051 8.8104 8.8104 9.2067 9.2067 9.2145 9.2145 k = 0.3333 0.5774 0.3705 ( 7305 PWs) bands (ev): 2.3126 2.3126 2.3127 2.3158 3.3645 3.3645 4.9300 4.9300 5.1953 5.2025 5.2025 5.2180 5.6206 5.6209 5.6952 5.6952 5.7376 5.7376 5.8793 5.8793 5.8974 5.9483 6.8697 6.8697 7.1526 7.1650 7.1650 7.1693 7.3852 7.3852 7.8347 7.8394 7.8614 7.8614 8.4173 8.4241 8.4241 8.4364 8.4500 8.4500 8.7481 8.7495 8.7546 8.7546 9.1237 9.1237 9.1877 9.1877 k = 0.3333 0.5774 0.3952 ( 7293 PWs) bands (ev): 2.3520 2.3520 2.3520 2.3552 3.4100 3.4100 4.9639 4.9639 5.2101 5.2204 5.2204 5.2377 5.6303 5.6390 5.7155 5.7155 5.7604 5.7604 5.8938 5.8938 5.9118 5.9598 6.8714 6.8714 7.1769 7.1890 7.1890 7.1956 7.3760 7.3760 7.8367 7.8406 7.8621 7.8621 8.3395 8.3598 8.3604 8.3604 8.3986 8.3986 8.6932 8.6943 8.6991 8.6991 9.0358 9.0358 9.1667 9.1667 k = 0.3333 0.5774 0.4199 ( 7302 PWs) bands (ev): 2.3934 2.3935 2.3935 2.3967 3.4576 3.4576 4.9987 4.9987 5.2237 5.2374 5.2374 5.2566 5.6398 5.6587 5.7351 5.7351 5.7846 5.7846 5.9088 5.9088 5.9277 5.9716 6.8730 6.8730 7.2003 7.2122 7.2122 7.2211 7.3676 7.3676 7.8377 7.8406 7.8612 7.8612 8.2642 8.2856 8.2882 8.2882 8.3587 8.3587 8.6388 8.6396 8.6442 8.6442 8.9486 8.9486 9.1464 9.1464 k = 0.3333 0.5774 0.4446 ( 7302 PWs) bands (ev): 2.4369 2.4372 2.4372 2.4403 3.5073 3.5073 5.0343 5.0343 5.2360 5.2535 5.2535 5.2744 5.6492 5.6794 5.7542 5.7542 5.8093 5.8093 5.9245 5.9245 5.9449 5.9836 6.8746 6.8746 7.2222 7.2342 7.2342 7.2450 7.3602 7.3602 7.8371 7.8390 7.8579 7.8579 8.1924 8.2150 8.2187 8.2187 8.3210 8.3210 8.5854 8.5858 8.5902 8.5902 8.8622 8.8622 9.1266 9.1266 k = 0.3333 0.5774 0.4693 ( 7314 PWs) bands (ev): 2.4825 2.4828 2.4828 2.4860 3.5589 3.5589 5.0701 5.0701 5.2470 5.2687 5.2687 5.2908 5.6583 5.7006 5.7725 5.7725 5.8341 5.8341 5.9411 5.9411 5.9634 5.9958 6.8760 6.8760 7.2417 7.2539 7.2539 7.2663 7.3540 7.3540 7.8343 7.8349 7.8511 7.8511 8.1260 8.1496 8.1547 8.1547 8.2848 8.2848 8.5330 8.5331 8.5373 8.5373 8.7770 8.7770 9.1073 9.1073 k = 0.3333 0.5774 0.4940 ( 7302 PWs) bands (ev): 2.5300 2.5303 2.5303 2.5335 3.6122 3.6122 5.1059 5.1059 5.2567 5.2831 5.2831 5.3058 5.6670 5.7217 5.7895 5.7895 5.8587 5.8587 5.9587 5.9587 5.9830 6.0084 6.8774 6.8774 7.2581 7.2705 7.2705 7.2840 7.3489 7.3489 7.8272 7.8278 7.8393 7.8393 8.0670 8.0915 8.0990 8.0990 8.2505 8.2505 8.4816 8.4822 8.4857 8.4857 8.6930 8.6930 9.0883 9.0883 k = 0.3333 0.5774 0.5187 ( 7308 PWs) bands (ev): 2.5793 2.5797 2.5797 2.5829 3.6671 3.6671 5.1410 5.1410 5.2651 5.2968 5.2968 5.3194 5.6749 5.7420 5.8044 5.8044 5.8831 5.8831 5.9773 5.9773 6.0035 6.0211 6.8786 6.8786 7.2703 7.2829 7.2829 7.2968 7.3450 7.3450 7.8141 7.8157 7.8210 7.8210 8.0184 8.0435 8.0541 8.0541 8.2183 8.2183 8.4316 8.4330 8.4357 8.4357 8.6104 8.6104 9.0695 9.0695 k = 0.3333 0.5774 0.5434 ( 7308 PWs) bands (ev): 2.6304 2.6309 2.6309 2.6341 3.7235 3.7235 5.1747 5.1747 5.2725 5.3105 5.3105 5.3315 5.6818 5.7609 5.8166 5.8166 5.9072 5.9072 5.9970 5.9970 6.0244 6.0342 6.8798 6.8798 7.2776 7.2901 7.2901 7.3035 7.3421 7.3421 7.7943 7.7958 7.7958 7.7965 7.9827 8.0079 8.0215 8.0215 8.1887 8.1887 8.3836 8.3856 8.3876 8.3876 8.5294 8.5294 9.0509 9.0509 k = 0.3333 0.5774 0.5681 ( 7308 PWs) bands (ev): 2.6833 2.6838 2.6838 2.6870 3.7811 3.7811 5.2061 5.2061 5.2789 5.3246 5.3246 5.3423 5.6876 5.7778 5.8258 5.8258 5.9309 5.9309 6.0174 6.0174 6.0454 6.0473 6.8809 6.8809 7.2792 7.2911 7.2911 7.3030 7.3400 7.3400 7.7660 7.7660 7.7690 7.7707 7.9598 7.9848 7.9998 7.9998 8.1621 8.1621 8.3376 8.3406 8.3417 8.3417 8.4501 8.4501 9.0324 9.0324 k = 0.3333 0.5774 0.5928 ( 7314 PWs) bands (ev): 2.7377 2.7382 2.7382 2.7414 3.8397 3.8397 5.2342 5.2342 5.2844 5.3398 5.3398 5.3517 5.6920 5.7922 5.8318 5.8318 5.9541 5.9541 6.0383 6.0383 6.0602 6.0658 6.8819 6.8819 7.2748 7.2851 7.2851 7.2949 7.3387 7.3387 7.7353 7.7353 7.7414 7.7417 7.9466 7.9713 7.9859 7.9859 8.1388 8.1388 8.2943 8.2983 8.2984 8.2984 8.3727 8.3727 9.0138 9.0138 k = 0.3333 0.5774 0.6175 ( 7305 PWs) bands (ev): 2.7936 2.7942 2.7942 2.7973 3.8991 3.8991 5.2580 5.2580 5.2892 5.3569 5.3569 5.3600 5.6949 5.8035 5.8346 5.8346 5.9768 5.9768 6.0591 6.0591 6.0725 6.0851 6.8829 6.8829 7.2647 7.2720 7.2720 7.2793 7.3380 7.3380 7.7072 7.7072 7.7122 7.7160 7.9391 7.9634 7.9761 7.9761 8.1190 8.1190 8.2540 8.2582 8.2582 8.2595 8.2974 8.2974 8.9951 8.9951 k = 0.3333 0.5774 0.6422 ( 7314 PWs) bands (ev): 2.8509 2.8515 2.8515 2.8545 3.9592 3.9592 5.2769 5.2769 5.2933 5.3670 5.3759 5.3759 5.6961 5.8117 5.8342 5.8342 5.9991 5.9991 6.0792 6.0792 6.0835 6.1024 6.8839 6.8839 7.2496 7.2525 7.2525 7.2577 7.3378 7.3378 7.6832 7.6832 7.6856 7.6936 7.9341 7.9573 7.9678 7.9678 8.1027 8.1027 8.2175 8.2179 8.2179 8.2250 8.2281 8.2281 8.9763 8.9763 k = 0.3333 0.5774 0.6669 ( 7326 PWs) bands (ev): 2.9095 2.9101 2.9101 2.9131 4.0198 4.0198 5.2915 5.2915 5.2967 5.3731 5.3959 5.3959 5.6955 5.8165 5.8307 5.8307 6.0210 6.0210 6.0927 6.0978 6.0978 6.1170 6.8849 6.8849 7.2285 7.2285 7.2309 7.2320 7.3380 7.3380 7.6628 7.6639 7.6639 7.6750 7.9289 7.9501 7.9583 7.9583 8.0899 8.0899 8.1510 8.1510 8.1856 8.1927 8.1927 8.1957 8.9572 8.9572 k = 0.3333 0.5774 0.6916 ( 7326 PWs) bands (ev): 2.9692 2.9699 2.9699 2.9728 4.0805 4.0805 5.2995 5.3026 5.3026 5.3781 5.4157 5.4157 5.6930 5.8178 5.8242 5.8242 6.0430 6.0430 6.0993 6.1142 6.1142 6.1281 6.8861 6.8861 7.2020 7.2020 7.2047 7.2104 7.3386 7.3386 7.6438 7.6485 7.6485 7.6595 7.9213 7.9396 7.9461 7.9461 8.0767 8.0767 8.0859 8.0859 8.1593 8.1673 8.1673 8.1726 8.9379 8.9379 k = 0.3333 0.5774 0.7163 ( 7320 PWs) bands (ev): 3.0300 3.0306 3.0306 3.0335 4.1412 4.1412 5.3017 5.3113 5.3113 5.3821 5.4341 5.4341 5.6885 5.8145 5.8145 5.8158 6.0652 6.0652 6.1029 6.1278 6.1278 6.1351 6.8873 6.8873 7.1752 7.1752 7.1778 7.1897 7.3395 7.3395 7.6285 7.6365 7.6365 7.6467 7.9100 7.9246 7.9298 7.9298 8.0142 8.0142 8.0751 8.0751 8.1393 8.1483 8.1483 8.1560 8.9184 8.9184 k = 0.3333 0.5774 0.7410 ( 7320 PWs) bands (ev): 3.0917 3.0923 3.0923 3.0950 4.2016 4.2016 5.3032 5.3181 5.3181 5.3850 5.4500 5.4500 5.6821 5.8016 5.8016 5.8103 6.0878 6.0878 6.1030 6.1377 6.1381 6.1381 6.8887 6.8887 7.1498 7.1498 7.1532 7.1702 7.3409 7.3409 7.6163 7.6269 7.6269 7.6358 7.8943 7.9050 7.9094 7.9094 7.9497 7.9497 8.0711 8.0711 8.1253 8.1352 8.1352 8.1452 8.8986 8.8986 k = 0.3333 0.5774 0.7657 ( 7311 PWs) bands (ev): 3.1541 3.1547 3.1547 3.1573 4.2614 4.2614 5.3040 5.3234 5.3234 5.3868 5.4630 5.4630 5.6736 5.7856 5.7856 5.8014 6.0996 6.1107 6.1107 6.1356 6.1450 6.1450 6.8904 6.8904 7.1272 7.1272 7.1319 7.1529 7.3429 7.3429 7.6069 7.6193 7.6193 7.6265 7.8748 7.8820 7.8830 7.8830 7.8903 7.8903 8.0691 8.0691 8.1166 8.1267 8.1267 8.1389 8.8786 8.8786 k = 0.3333 0.5774 0.7904 ( 7299 PWs) bands (ev): 3.2171 3.2176 3.2176 3.2201 4.3205 4.3205 5.3040 5.3274 5.3274 5.3872 5.4727 5.4727 5.6632 5.7666 5.7666 5.7891 6.0930 6.1289 6.1325 6.1325 6.1500 6.1500 6.8924 6.8924 7.1081 7.1081 7.1147 7.1384 7.3458 7.3458 7.5999 7.6131 7.6131 7.6184 7.8265 7.8265 7.8529 7.8568 7.8617 7.8617 8.0685 8.0685 8.1117 8.1215 8.1215 8.1354 8.8585 8.8585 k = 0.3333 0.5774 0.8151 ( 7320 PWs) bands (ev): 3.2805 3.2808 3.2808 3.2833 4.3784 4.3784 5.3028 5.3303 5.3303 5.3859 5.4792 5.4792 5.6510 5.7446 5.7446 5.7735 6.0837 6.1183 6.1427 6.1427 6.1636 6.1636 6.8948 6.8948 7.0930 7.0930 7.1016 7.1269 7.3498 7.3498 7.5949 7.6078 7.6078 7.6112 7.7691 7.7691 7.8300 7.8311 7.8360 7.8360 8.0688 8.0688 8.1093 8.1184 8.1184 8.1335 8.8383 8.8383 k = 0.3333 0.5774 0.8398 ( 7320 PWs) bands (ev): 3.3439 3.3443 3.3443 3.3466 4.4350 4.4350 5.3004 5.3318 5.3318 5.3826 5.4823 5.4823 5.6374 5.7202 5.7202 5.7548 6.0725 6.1045 6.1409 6.1409 6.1866 6.1866 6.8975 6.8975 7.0816 7.0816 7.0923 7.1181 7.3550 7.3550 7.5912 7.6030 7.6030 7.6044 7.7141 7.7141 7.8059 7.8075 7.8113 7.8113 8.0693 8.0693 8.1082 8.1163 8.1163 8.1323 8.8181 8.8181 k = 0.3333 0.5774 0.8645 ( 7314 PWs) bands (ev): 3.4073 3.4075 3.4075 3.4097 4.4899 4.4899 5.2964 5.3318 5.3318 5.3766 5.4824 5.4824 5.6228 5.6937 5.6937 5.7336 6.0600 6.0884 6.1357 6.1357 6.2107 6.2107 6.9008 6.9008 7.0738 7.0738 7.0865 7.1118 7.3615 7.3615 7.5882 7.5976 7.5978 7.5978 7.6618 7.6618 7.7826 7.7868 7.7886 7.7886 8.0698 8.0698 8.1078 8.1148 8.1148 8.1312 8.7978 8.7978 k = 0.3333 0.5774 0.8892 ( 7314 PWs) bands (ev): 3.4703 3.4704 3.4704 3.4725 4.5428 4.5428 5.2904 5.3297 5.3297 5.3674 5.4798 5.4798 5.6079 5.6662 5.6662 5.7103 6.0469 6.0711 6.1285 6.1285 6.2346 6.2346 6.9045 6.9045 7.0689 7.0689 7.0834 7.1074 7.3695 7.3695 7.5848 7.5899 7.5908 7.5908 7.6128 7.6128 7.7624 7.7690 7.7693 7.7693 8.0699 8.0699 8.1077 8.1135 8.1135 8.1299 8.7777 8.7777 k = 0.3333 0.5774 0.9139 ( 7308 PWs) bands (ev): 3.5325 3.5325 3.5326 3.5345 4.5934 4.5934 5.2820 5.3251 5.3251 5.3543 5.4747 5.4747 5.5936 5.6385 5.6385 5.6861 6.0339 6.0535 6.1204 6.1204 6.2579 6.2579 6.9088 6.9088 7.0664 7.0664 7.0825 7.1045 7.3786 7.3786 7.5632 7.5632 7.5797 7.5807 7.5853 7.5853 7.7464 7.7541 7.7541 7.7550 8.0696 8.0696 8.1076 8.1123 8.1123 8.1283 8.7578 8.7578 k = 0.3333 0.5774 0.9386 ( 7299 PWs) bands (ev): 3.5935 3.5935 3.5937 3.5953 4.6414 4.6414 5.2708 5.3171 5.3171 5.3368 5.4679 5.4679 5.5807 5.6121 5.6121 5.6619 6.0214 6.0363 6.1117 6.1117 6.2803 6.2803 6.9136 6.9136 7.0659 7.0659 7.0831 7.1029 7.3888 7.3888 7.5197 7.5197 7.5695 7.5720 7.5740 7.5740 7.7357 7.7438 7.7438 7.7453 8.0687 8.0687 8.1075 8.1111 8.1111 8.1265 8.7382 8.7382 k = 0.3333 0.5774 0.9633 ( 7317 PWs) bands (ev): 3.6528 3.6528 3.6531 3.6545 4.6865 4.6865 5.2565 5.3049 5.3049 5.3149 5.4601 5.4601 5.5698 5.5879 5.5879 5.6388 6.0096 6.0201 6.1030 6.1030 6.3013 6.3013 6.9190 6.9190 7.0667 7.0667 7.0849 7.1022 7.3996 7.3996 7.4786 7.4786 7.5565 7.5608 7.5608 7.5614 7.7302 7.7381 7.7381 7.7399 8.0674 8.0674 8.1073 8.1099 8.1099 8.1244 8.7190 8.7190 k = 0.3333 0.5774 0.9880 ( 7311 PWs) bands (ev): 3.7098 3.7098 3.7104 3.7114 4.7283 4.7283 5.2391 5.2880 5.2880 5.2892 5.4523 5.4523 5.5612 5.5667 5.5667 5.6178 5.9987 6.0054 6.0947 6.0947 6.3208 6.3208 6.9248 6.9248 7.0686 7.0686 7.0873 7.1021 7.4107 7.4107 7.4404 7.4404 7.5422 7.5462 7.5462 7.5483 7.7292 7.7363 7.7363 7.7381 8.0659 8.0659 8.1072 8.1087 8.1087 8.1223 8.7004 8.7004 k = 0.3333 0.5774 1.0127 ( 7341 PWs) bands (ev): 3.7640 3.7640 3.7647 3.7655 4.7665 4.7665 5.2190 5.2606 5.2666 5.2666 5.4453 5.4453 5.5488 5.5488 5.5546 5.5996 5.9887 5.9924 6.0869 6.0869 6.3386 6.3386 6.9311 6.9311 7.0711 7.0711 7.0902 7.1026 7.4053 7.4053 7.4217 7.4217 7.5274 7.5311 7.5311 7.5339 7.7315 7.7371 7.7371 7.7389 8.0643 8.0643 8.1072 8.1077 8.1077 8.1202 8.6826 8.6826 k = 0.3333 0.5774 1.0374 ( 7341 PWs) bands (ev): 3.8143 3.8143 3.8152 3.8158 4.8006 4.8006 5.1970 5.2305 5.2420 5.2420 5.4395 5.4395 5.5341 5.5341 5.5499 5.5845 5.9799 5.9813 6.0799 6.0799 6.3545 6.3545 6.9375 6.9375 7.0739 7.0739 7.0932 7.1033 7.3738 7.3738 7.4314 7.4314 7.5130 7.5166 7.5166 7.5192 7.7356 7.7397 7.7397 7.7414 8.0628 8.0628 8.1068 8.1068 8.1072 8.1181 8.6660 8.6660 k = 0.3333 0.5774 1.0621 ( 7353 PWs) bands (ev): 3.8600 3.8600 3.8611 3.8614 4.8304 4.8304 5.1743 5.2007 5.2160 5.2160 5.4350 5.4350 5.5222 5.5222 5.5467 5.5724 5.9720 5.9722 6.0738 6.0738 6.3682 6.3682 6.9440 6.9440 7.0769 7.0769 7.0963 7.1042 7.3460 7.3460 7.4394 7.4394 7.4996 7.5040 7.5040 7.5052 7.7406 7.7431 7.7431 7.7448 8.0617 8.0617 8.1061 8.1061 8.1074 8.1163 8.6509 8.6509 k = 0.3333 0.5774 1.0868 ( 7347 PWs) bands (ev): 3.8998 3.8998 3.9011 3.9013 4.8555 4.8555 5.1527 5.1726 5.1909 5.1909 5.4315 5.4315 5.5128 5.5128 5.5447 5.5632 5.9646 5.9657 6.0687 6.0687 6.3797 6.3797 6.9502 6.9502 7.0798 7.0798 7.0992 7.1052 7.3223 7.3223 7.4447 7.4447 7.4879 7.4926 7.4946 7.4946 7.7455 7.7465 7.7465 7.7484 8.0610 8.0610 8.1056 8.1056 8.1078 8.1147 8.6376 8.6376 k = 0.3333 0.5774 1.1115 ( 7341 PWs) bands (ev): 3.9326 3.9326 3.9340 3.9340 4.8755 4.8755 5.1338 5.1480 5.1686 5.1686 5.4288 5.4288 5.5057 5.5057 5.5437 5.5562 5.9591 5.9604 6.0647 6.0647 6.3889 6.3889 6.9558 6.9558 7.0823 7.0823 7.1017 7.1061 7.3032 7.3032 7.4465 7.4465 7.4785 7.4821 7.4893 7.4893 7.7496 7.7496 7.7498 7.7516 8.0606 8.0606 8.1052 8.1052 8.1082 8.1133 8.6267 8.6267 k = 0.3333 0.5774 1.1362 ( 7350 PWs) bands (ev): 3.9571 3.9571 3.9586 3.9586 4.8901 4.8901 5.1193 5.1285 5.1511 5.1511 5.4269 5.4269 5.5008 5.5008 5.5434 5.5512 5.9553 5.9564 6.0617 6.0617 6.3955 6.3955 6.9602 6.9602 7.0843 7.0843 7.1038 7.1066 7.2890 7.2890 7.4455 7.4455 7.4716 7.4741 7.4876 7.4876 7.7521 7.7521 7.7531 7.7542 8.0605 8.0605 8.1050 8.1050 8.1088 8.1122 8.6186 8.6186 k = 0.3333 0.5774 1.1609 ( 7350 PWs) bands (ev): 3.9723 3.9723 3.9739 3.9739 4.8989 4.8989 5.1109 5.1154 5.1400 5.1400 5.4257 5.4257 5.4978 5.4978 5.5440 5.5477 5.9532 5.9539 6.0600 6.0600 6.3995 6.3995 6.9630 6.9630 7.0855 7.0855 7.1054 7.1068 7.2803 7.2803 7.4438 7.4438 7.4676 7.4689 7.4875 7.4875 7.7536 7.7536 7.7552 7.7557 8.0605 8.0605 8.1048 8.1048 8.1095 8.1111 8.6135 8.6135 k = 0.3333 0.5774 1.1856 ( 7362 PWs) bands (ev): 3.9775 3.9775 3.9790 3.9790 4.9019 4.9019 5.1094 5.1094 5.1361 5.1361 5.4254 5.4254 5.4969 5.4969 5.5453 5.5453 5.9527 5.9527 6.0594 6.0594 6.4008 6.4008 6.9640 6.9640 7.0859 7.0859 7.1064 7.1064 7.2774 7.2774 7.4431 7.4431 7.4667 7.4667 7.4877 7.4877 7.7541 7.7541 7.7561 7.7561 8.0606 8.0606 8.1048 8.1048 8.1103 8.1103 8.6118 8.6118 Writing output data file Zr6Al2Ni.save init_run : 2.84s CPU 13.43s WALL ( 1 calls) electrons : 1753.61s CPU 1766.90s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.19s CPU 1.48s WALL ( 1 calls) Called by electrons: c_bands : 1753.55s CPU 1766.67s WALL ( 1 calls) v_of_rho : 0.05s CPU 0.99s WALL ( 1 calls) v_h : 0.01s CPU 0.01s WALL ( 1 calls) v_xc : 0.04s CPU 0.42s WALL ( 1 calls) newd : 0.43s CPU 0.54s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.23s WALL ( 281 calls) cegterg : 1640.50s CPU 1650.00s WALL ( 1221 calls) Called by sum_band: Called by *egterg: h_psi : 954.20s CPU 970.06s WALL ( 23960 calls) s_psi : 75.81s CPU 76.14s WALL ( 23960 calls) g_psi : 2.14s CPU 2.17s WALL ( 22458 calls) cdiaghg : 400.17s CPU 395.22s WALL ( 22739 calls) cegterg:over : 140.71s CPU 134.12s WALL ( 22458 calls) cegterg:upda : 35.96s CPU 43.07s WALL ( 22458 calls) cegterg:last : 29.59s CPU 31.15s WALL ( 3981 calls) Called by h_psi: h_psi:vloc : 760.26s CPU 772.61s WALL ( 23960 calls) h_psi:vnl : 193.03s CPU 195.34s WALL ( 23960 calls) add_vuspsi : 69.04s CPU 77.94s WALL ( 23960 calls) General routines calbec : 123.88s CPU 117.20s WALL ( 23960 calls) fft : 0.25s CPU 1.14s WALL ( 19 calls) ffts : 0.03s CPU 0.08s WALL ( 4 calls) fftw : 723.72s CPU 738.03s WALL ( 2324724 calls) interpolate : 0.07s CPU 0.12s WALL ( 4 calls) davcio : 0.03s CPU 2.28s WALL ( 562 calls) Parallel routines fft_scatter : 459.49s CPU 466.63s WALL ( 2324747 calls) PWSCF : 30m12.69s CPU 32m49.21s WALL This run was terminated on: 18:45:19 4Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=