Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:17:22 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./ZrTe2.save/ file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 21 21 6 802 802 126 Max 23 23 7 806 806 131 Sum 769 769 223 28953 28953 4621 bravais-lattice index = 14 lattice parameter (alat) = 7.4682 a.u. unit-cell volume = 607.9043 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.468197 celldm(2)= 1.000000 celldm(3)= 1.685223 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 1.685223 ) 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 0.593393 ) PseudoPot. # 1 for Zr read from file: /users/gautes/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 Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 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) Te 6.00 127.60000 Te( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 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 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 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. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 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. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 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 [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 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_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 333 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030030 k( 2) = ( 0.0108696 0.0062755 -0.0000000), wk = 0.0030030 k( 3) = ( 0.0217391 0.0125511 -0.0000000), wk = 0.0030030 k( 4) = ( 0.0326087 0.0188266 -0.0000000), wk = 0.0030030 k( 5) = ( 0.0434783 0.0251022 -0.0000000), wk = 0.0030030 k( 6) = ( 0.0543478 0.0313777 -0.0000000), wk = 0.0030030 k( 7) = ( 0.0652174 0.0376533 -0.0000000), wk = 0.0030030 k( 8) = ( 0.0760870 0.0439288 -0.0000000), wk = 0.0030030 k( 9) = ( 0.0869565 0.0502044 -0.0000000), wk = 0.0030030 k( 10) = ( 0.0978261 0.0564799 -0.0000000), wk = 0.0030030 k( 11) = ( 0.1086957 0.0627555 -0.0000000), wk = 0.0030030 k( 12) = ( 0.1195652 0.0690310 -0.0000000), wk = 0.0030030 k( 13) = ( 0.1304348 0.0753066 -0.0000000), wk = 0.0030030 k( 14) = ( 0.1413043 0.0815821 -0.0000000), wk = 0.0030030 k( 15) = ( 0.1521739 0.0878576 -0.0000000), wk = 0.0030030 k( 16) = ( 0.1630435 0.0941332 -0.0000000), wk = 0.0030030 k( 17) = ( 0.1739130 0.1004087 -0.0000000), wk = 0.0030030 k( 18) = ( 0.1847826 0.1066843 -0.0000000), wk = 0.0030030 k( 19) = ( 0.1956522 0.1129598 -0.0000000), wk = 0.0030030 k( 20) = ( 0.2065217 0.1192354 -0.0000000), wk = 0.0030030 k( 21) = ( 0.2173913 0.1255109 -0.0000000), wk = 0.0030030 k( 22) = ( 0.2282609 0.1317865 -0.0000000), wk = 0.0030030 k( 23) = ( 0.2391304 0.1380620 -0.0000000), wk = 0.0030030 k( 24) = ( 0.2500000 0.1443376 -0.0000000), wk = 0.0030030 k( 25) = ( 0.2608696 0.1506131 -0.0000000), wk = 0.0030030 k( 26) = ( 0.2717391 0.1568887 -0.0000000), wk = 0.0030030 k( 27) = ( 0.2826087 0.1631642 -0.0000000), wk = 0.0030030 k( 28) = ( 0.2934783 0.1694398 -0.0000000), wk = 0.0030030 k( 29) = ( 0.3043478 0.1757153 -0.0000000), wk = 0.0030030 k( 30) = ( 0.3152174 0.1819908 -0.0000000), wk = 0.0030030 k( 31) = ( 0.3260870 0.1882664 -0.0000000), wk = 0.0030030 k( 32) = ( 0.3369565 0.1945419 -0.0000000), wk = 0.0030030 k( 33) = ( 0.3478261 0.2008175 -0.0000000), wk = 0.0030030 k( 34) = ( 0.3586956 0.2070930 -0.0000000), wk = 0.0030030 k( 35) = ( 0.3695652 0.2133686 -0.0000000), wk = 0.0030030 k( 36) = ( 0.3804348 0.2196441 -0.0000000), wk = 0.0030030 k( 37) = ( 0.3913044 0.2259197 -0.0000000), wk = 0.0030030 k( 38) = ( 0.4021739 0.2321952 -0.0000000), wk = 0.0030030 k( 39) = ( 0.4130435 0.2384708 -0.0000000), wk = 0.0030030 k( 40) = ( 0.4239130 0.2447463 -0.0000000), wk = 0.0030030 k( 41) = ( 0.4347826 0.2510219 -0.0000000), wk = 0.0030030 k( 42) = ( 0.4456522 0.2572974 -0.0000000), wk = 0.0030030 k( 43) = ( 0.4565217 0.2635729 -0.0000000), wk = 0.0030030 k( 44) = ( 0.4673913 0.2698485 -0.0000000), wk = 0.0030030 k( 45) = ( 0.4782609 0.2761240 -0.0000000), wk = 0.0030030 k( 46) = ( 0.4891304 0.2823996 -0.0000000), wk = 0.0030030 k( 47) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0030030 k( 48) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0030030 k( 49) = ( 0.4938272 0.2993668 -0.0000000), wk = 0.0030030 k( 50) = ( 0.4876543 0.3100585 -0.0000000), wk = 0.0030030 k( 51) = ( 0.4814815 0.3207502 -0.0000000), wk = 0.0030030 k( 52) = ( 0.4753086 0.3314418 -0.0000000), wk = 0.0030030 k( 53) = ( 0.4691358 0.3421335 -0.0000000), wk = 0.0030030 k( 54) = ( 0.4629630 0.3528252 -0.0000000), wk = 0.0030030 k( 55) = ( 0.4567901 0.3635168 -0.0000000), wk = 0.0030030 k( 56) = ( 0.4506173 0.3742085 -0.0000000), wk = 0.0030030 k( 57) = ( 0.4444444 0.3849002 -0.0000000), wk = 0.0030030 k( 58) = ( 0.4382716 0.3955918 -0.0000000), wk = 0.0030030 k( 59) = ( 0.4320988 0.4062835 -0.0000000), wk = 0.0030030 k( 60) = ( 0.4259259 0.4169752 -0.0000000), wk = 0.0030030 k( 61) = ( 0.4197531 0.4276669 -0.0000000), wk = 0.0030030 k( 62) = ( 0.4135802 0.4383585 -0.0000000), wk = 0.0030030 k( 63) = ( 0.4074074 0.4490502 -0.0000000), wk = 0.0030030 k( 64) = ( 0.4012346 0.4597419 -0.0000000), wk = 0.0030030 k( 65) = ( 0.3950617 0.4704335 -0.0000000), wk = 0.0030030 k( 66) = ( 0.3888889 0.4811252 -0.0000000), wk = 0.0030030 k( 67) = ( 0.3827160 0.4918169 -0.0000000), wk = 0.0030030 k( 68) = ( 0.3765432 0.5025086 -0.0000000), wk = 0.0030030 k( 69) = ( 0.3703704 0.5132002 -0.0000000), wk = 0.0030030 k( 70) = ( 0.3641975 0.5238919 -0.0000000), wk = 0.0030030 k( 71) = ( 0.3580247 0.5345836 -0.0000000), wk = 0.0030030 k( 72) = ( 0.3518519 0.5452753 -0.0000000), wk = 0.0030030 k( 73) = ( 0.3456790 0.5559669 -0.0000000), wk = 0.0030030 k( 74) = ( 0.3395062 0.5666586 -0.0000000), wk = 0.0030030 k( 75) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0030030 k( 76) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0030030 k( 77) = ( 0.3270440 0.5664569 -0.0000000), wk = 0.0030030 k( 78) = ( 0.3207547 0.5555635 -0.0000000), wk = 0.0030030 k( 79) = ( 0.3144654 0.5446701 -0.0000000), wk = 0.0030030 k( 80) = ( 0.3081761 0.5337767 -0.0000000), wk = 0.0030030 k( 81) = ( 0.3018868 0.5228833 -0.0000000), wk = 0.0030030 k( 82) = ( 0.2955975 0.5119899 -0.0000000), wk = 0.0030030 k( 83) = ( 0.2893082 0.5010965 -0.0000000), wk = 0.0030030 k( 84) = ( 0.2830189 0.4902031 -0.0000000), wk = 0.0030030 k( 85) = ( 0.2767296 0.4793097 -0.0000000), wk = 0.0030030 k( 86) = ( 0.2704402 0.4684163 -0.0000000), wk = 0.0030030 k( 87) = ( 0.2641509 0.4575228 -0.0000000), wk = 0.0030030 k( 88) = ( 0.2578616 0.4466295 -0.0000000), wk = 0.0030030 k( 89) = ( 0.2515723 0.4357361 -0.0000000), wk = 0.0030030 k( 90) = ( 0.2452830 0.4248427 -0.0000000), wk = 0.0030030 k( 91) = ( 0.2389937 0.4139492 -0.0000000), wk = 0.0030030 k( 92) = ( 0.2327044 0.4030558 -0.0000000), wk = 0.0030030 k( 93) = ( 0.2264151 0.3921624 -0.0000000), wk = 0.0030030 k( 94) = ( 0.2201258 0.3812691 -0.0000000), wk = 0.0030030 k( 95) = ( 0.2138365 0.3703756 -0.0000000), wk = 0.0030030 k( 96) = ( 0.2075472 0.3594822 -0.0000000), wk = 0.0030030 k( 97) = ( 0.2012579 0.3485888 -0.0000000), wk = 0.0030030 k( 98) = ( 0.1949685 0.3376954 -0.0000000), wk = 0.0030030 k( 99) = ( 0.1886792 0.3268020 -0.0000000), wk = 0.0030030 k( 100) = ( 0.1823899 0.3159086 -0.0000000), wk = 0.0030030 k( 101) = ( 0.1761006 0.3050152 -0.0000000), wk = 0.0030030 k( 102) = ( 0.1698113 0.2941218 -0.0000000), wk = 0.0030030 k( 103) = ( 0.1635220 0.2832284 -0.0000000), wk = 0.0030030 k( 104) = ( 0.1572327 0.2723350 -0.0000000), wk = 0.0030030 k( 105) = ( 0.1509434 0.2614416 -0.0000000), wk = 0.0030030 k( 106) = ( 0.1446541 0.2505482 -0.0000000), wk = 0.0030030 k( 107) = ( 0.1383648 0.2396548 -0.0000000), wk = 0.0030030 k( 108) = ( 0.1320755 0.2287614 -0.0000000), wk = 0.0030030 k( 109) = ( 0.1257862 0.2178680 -0.0000000), wk = 0.0030030 k( 110) = ( 0.1194969 0.2069746 -0.0000000), wk = 0.0030030 k( 111) = ( 0.1132076 0.1960812 -0.0000000), wk = 0.0030030 k( 112) = ( 0.1069182 0.1851878 -0.0000000), wk = 0.0030030 k( 113) = ( 0.1006289 0.1742944 -0.0000000), wk = 0.0030030 k( 114) = ( 0.0943396 0.1634010 -0.0000000), wk = 0.0030030 k( 115) = ( 0.0880503 0.1525076 -0.0000000), wk = 0.0030030 k( 116) = ( 0.0817610 0.1416142 -0.0000000), wk = 0.0030030 k( 117) = ( 0.0754717 0.1307208 -0.0000000), wk = 0.0030030 k( 118) = ( 0.0691824 0.1198274 -0.0000000), wk = 0.0030030 k( 119) = ( 0.0628931 0.1089340 -0.0000000), wk = 0.0030030 k( 120) = ( 0.0566038 0.0980406 -0.0000000), wk = 0.0030030 k( 121) = ( 0.0503145 0.0871472 -0.0000000), wk = 0.0030030 k( 122) = ( 0.0440252 0.0762538 -0.0000000), wk = 0.0030030 k( 123) = ( 0.0377359 0.0653604 -0.0000000), wk = 0.0030030 k( 124) = ( 0.0314465 0.0544670 -0.0000000), wk = 0.0030030 k( 125) = ( 0.0251572 0.0435736 -0.0000000), wk = 0.0030030 k( 126) = ( 0.0188679 0.0326802 -0.0000000), wk = 0.0030030 k( 127) = ( 0.0125786 0.0217868 -0.0000000), wk = 0.0030030 k( 128) = ( 0.0062893 0.0108934 -0.0000000), wk = 0.0030030 k( 129) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030030 k( 130) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030030 k( 131) = ( 0.0000000 0.0000000 0.0123624), wk = 0.0030030 k( 132) = ( 0.0000000 0.0000000 0.0247247), wk = 0.0030030 k( 133) = ( 0.0000000 0.0000000 0.0370871), wk = 0.0030030 k( 134) = ( 0.0000000 0.0000000 0.0494494), wk = 0.0030030 k( 135) = ( 0.0000000 0.0000000 0.0618118), wk = 0.0030030 k( 136) = ( 0.0000000 0.0000000 0.0741742), wk = 0.0030030 k( 137) = ( 0.0000000 0.0000000 0.0865365), wk = 0.0030030 k( 138) = ( 0.0000000 0.0000000 0.0988989), wk = 0.0030030 k( 139) = ( 0.0000000 0.0000000 0.1112613), wk = 0.0030030 k( 140) = ( 0.0000000 0.0000000 0.1236236), wk = 0.0030030 k( 141) = ( 0.0000000 0.0000000 0.1359860), wk = 0.0030030 k( 142) = ( 0.0000000 0.0000000 0.1483483), wk = 0.0030030 k( 143) = ( 0.0000000 0.0000000 0.1607107), wk = 0.0030030 k( 144) = ( 0.0000000 0.0000000 0.1730731), wk = 0.0030030 k( 145) = ( 0.0000000 0.0000000 0.1854354), wk = 0.0030030 k( 146) = ( 0.0000000 0.0000000 0.1977978), wk = 0.0030030 k( 147) = ( 0.0000000 0.0000000 0.2101602), wk = 0.0030030 k( 148) = ( 0.0000000 0.0000000 0.2225225), wk = 0.0030030 k( 149) = ( 0.0000000 0.0000000 0.2348849), wk = 0.0030030 k( 150) = ( 0.0000000 0.0000000 0.2472472), wk = 0.0030030 k( 151) = ( 0.0000000 0.0000000 0.2596096), wk = 0.0030030 k( 152) = ( 0.0000000 0.0000000 0.2719720), wk = 0.0030030 k( 153) = ( 0.0000000 0.0000000 0.2843343), wk = 0.0030030 k( 154) = ( 0.0000000 0.0000000 0.2966967), wk = 0.0030030 k( 155) = ( 0.0000000 0.0000000 0.2966967), wk = 0.0030030 k( 156) = ( 0.0108696 0.0062755 0.2966967), wk = 0.0030030 k( 157) = ( 0.0217391 0.0125511 0.2966967), wk = 0.0030030 k( 158) = ( 0.0326087 0.0188266 0.2966967), wk = 0.0030030 k( 159) = ( 0.0434783 0.0251022 0.2966967), wk = 0.0030030 k( 160) = ( 0.0543478 0.0313777 0.2966967), wk = 0.0030030 k( 161) = ( 0.0652174 0.0376533 0.2966967), wk = 0.0030030 k( 162) = ( 0.0760870 0.0439288 0.2966967), wk = 0.0030030 k( 163) = ( 0.0869565 0.0502044 0.2966967), wk = 0.0030030 k( 164) = ( 0.0978261 0.0564799 0.2966967), wk = 0.0030030 k( 165) = ( 0.1086957 0.0627555 0.2966967), wk = 0.0030030 k( 166) = ( 0.1195652 0.0690310 0.2966967), wk = 0.0030030 k( 167) = ( 0.1304348 0.0753066 0.2966967), wk = 0.0030030 k( 168) = ( 0.1413043 0.0815821 0.2966967), wk = 0.0030030 k( 169) = ( 0.1521739 0.0878576 0.2966967), wk = 0.0030030 k( 170) = ( 0.1630435 0.0941332 0.2966967), wk = 0.0030030 k( 171) = ( 0.1739130 0.1004087 0.2966967), wk = 0.0030030 k( 172) = ( 0.1847826 0.1066843 0.2966967), wk = 0.0030030 k( 173) = ( 0.1956522 0.1129598 0.2966967), wk = 0.0030030 k( 174) = ( 0.2065217 0.1192354 0.2966967), wk = 0.0030030 k( 175) = ( 0.2173913 0.1255109 0.2966967), wk = 0.0030030 k( 176) = ( 0.2282609 0.1317865 0.2966967), wk = 0.0030030 k( 177) = ( 0.2391304 0.1380620 0.2966967), wk = 0.0030030 k( 178) = ( 0.2500000 0.1443376 0.2966967), wk = 0.0030030 k( 179) = ( 0.2608696 0.1506131 0.2966967), wk = 0.0030030 k( 180) = ( 0.2717391 0.1568887 0.2966967), wk = 0.0030030 k( 181) = ( 0.2826087 0.1631642 0.2966967), wk = 0.0030030 k( 182) = ( 0.2934783 0.1694398 0.2966967), wk = 0.0030030 k( 183) = ( 0.3043478 0.1757153 0.2966967), wk = 0.0030030 k( 184) = ( 0.3152174 0.1819908 0.2966967), wk = 0.0030030 k( 185) = ( 0.3260870 0.1882664 0.2966967), wk = 0.0030030 k( 186) = ( 0.3369565 0.1945419 0.2966967), wk = 0.0030030 k( 187) = ( 0.3478261 0.2008175 0.2966967), wk = 0.0030030 k( 188) = ( 0.3586956 0.2070930 0.2966967), wk = 0.0030030 k( 189) = ( 0.3695652 0.2133686 0.2966967), wk = 0.0030030 k( 190) = ( 0.3804348 0.2196441 0.2966967), wk = 0.0030030 k( 191) = ( 0.3913044 0.2259197 0.2966967), wk = 0.0030030 k( 192) = ( 0.4021739 0.2321952 0.2966967), wk = 0.0030030 k( 193) = ( 0.4130435 0.2384708 0.2966967), wk = 0.0030030 k( 194) = ( 0.4239130 0.2447463 0.2966967), wk = 0.0030030 k( 195) = ( 0.4347826 0.2510219 0.2966967), wk = 0.0030030 k( 196) = ( 0.4456522 0.2572974 0.2966967), wk = 0.0030030 k( 197) = ( 0.4565217 0.2635729 0.2966967), wk = 0.0030030 k( 198) = ( 0.4673913 0.2698485 0.2966967), wk = 0.0030030 k( 199) = ( 0.4782609 0.2761240 0.2966967), wk = 0.0030030 k( 200) = ( 0.4891304 0.2823996 0.2966967), wk = 0.0030030 k( 201) = ( 0.5000000 0.2886751 0.2966967), wk = 0.0030030 k( 202) = ( 0.5000000 0.2886751 0.2966967), wk = 0.0030030 k( 203) = ( 0.4938272 0.2993668 0.2966967), wk = 0.0030030 k( 204) = ( 0.4876543 0.3100585 0.2966967), wk = 0.0030030 k( 205) = ( 0.4814815 0.3207502 0.2966967), wk = 0.0030030 k( 206) = ( 0.4753086 0.3314418 0.2966967), wk = 0.0030030 k( 207) = ( 0.4691358 0.3421335 0.2966967), wk = 0.0030030 k( 208) = ( 0.4629630 0.3528252 0.2966967), wk = 0.0030030 k( 209) = ( 0.4567901 0.3635168 0.2966967), wk = 0.0030030 k( 210) = ( 0.4506173 0.3742085 0.2966967), wk = 0.0030030 k( 211) = ( 0.4444444 0.3849002 0.2966967), wk = 0.0030030 k( 212) = ( 0.4382716 0.3955918 0.2966967), wk = 0.0030030 k( 213) = ( 0.4320988 0.4062835 0.2966967), wk = 0.0030030 k( 214) = ( 0.4259259 0.4169752 0.2966967), wk = 0.0030030 k( 215) = ( 0.4197531 0.4276669 0.2966967), wk = 0.0030030 k( 216) = ( 0.4135802 0.4383585 0.2966967), wk = 0.0030030 k( 217) = ( 0.4074074 0.4490502 0.2966967), wk = 0.0030030 k( 218) = ( 0.4012346 0.4597419 0.2966967), wk = 0.0030030 k( 219) = ( 0.3950617 0.4704335 0.2966967), wk = 0.0030030 k( 220) = ( 0.3888889 0.4811252 0.2966967), wk = 0.0030030 k( 221) = ( 0.3827160 0.4918169 0.2966967), wk = 0.0030030 k( 222) = ( 0.3765432 0.5025086 0.2966967), wk = 0.0030030 k( 223) = ( 0.3703704 0.5132002 0.2966967), wk = 0.0030030 k( 224) = ( 0.3641975 0.5238919 0.2966967), wk = 0.0030030 k( 225) = ( 0.3580247 0.5345836 0.2966967), wk = 0.0030030 k( 226) = ( 0.3518519 0.5452753 0.2966967), wk = 0.0030030 k( 227) = ( 0.3456790 0.5559669 0.2966967), wk = 0.0030030 k( 228) = ( 0.3395062 0.5666586 0.2966967), wk = 0.0030030 k( 229) = ( 0.3333333 0.5773503 0.2966967), wk = 0.0030030 k( 230) = ( 0.3333333 0.5773503 0.2966967), wk = 0.0030030 k( 231) = ( 0.3270440 0.5664569 0.2966967), wk = 0.0030030 k( 232) = ( 0.3207547 0.5555635 0.2966967), wk = 0.0030030 k( 233) = ( 0.3144654 0.5446701 0.2966967), wk = 0.0030030 k( 234) = ( 0.3081761 0.5337767 0.2966967), wk = 0.0030030 k( 235) = ( 0.3018868 0.5228833 0.2966967), wk = 0.0030030 k( 236) = ( 0.2955975 0.5119899 0.2966967), wk = 0.0030030 k( 237) = ( 0.2893082 0.5010965 0.2966967), wk = 0.0030030 k( 238) = ( 0.2830189 0.4902031 0.2966967), wk = 0.0030030 k( 239) = ( 0.2767296 0.4793097 0.2966967), wk = 0.0030030 k( 240) = ( 0.2704402 0.4684163 0.2966967), wk = 0.0030030 k( 241) = ( 0.2641509 0.4575228 0.2966967), wk = 0.0030030 k( 242) = ( 0.2578616 0.4466295 0.2966967), wk = 0.0030030 k( 243) = ( 0.2515723 0.4357361 0.2966967), wk = 0.0030030 k( 244) = ( 0.2452830 0.4248427 0.2966967), wk = 0.0030030 k( 245) = ( 0.2389937 0.4139492 0.2966967), wk = 0.0030030 k( 246) = ( 0.2327044 0.4030558 0.2966967), wk = 0.0030030 k( 247) = ( 0.2264151 0.3921624 0.2966967), wk = 0.0030030 k( 248) = ( 0.2201258 0.3812691 0.2966967), wk = 0.0030030 k( 249) = ( 0.2138365 0.3703756 0.2966967), wk = 0.0030030 k( 250) = ( 0.2075472 0.3594822 0.2966967), wk = 0.0030030 k( 251) = ( 0.2012579 0.3485888 0.2966967), wk = 0.0030030 k( 252) = ( 0.1949685 0.3376954 0.2966967), wk = 0.0030030 k( 253) = ( 0.1886792 0.3268020 0.2966967), wk = 0.0030030 k( 254) = ( 0.1823899 0.3159086 0.2966967), wk = 0.0030030 k( 255) = ( 0.1761006 0.3050152 0.2966967), wk = 0.0030030 k( 256) = ( 0.1698113 0.2941218 0.2966967), wk = 0.0030030 k( 257) = ( 0.1635220 0.2832284 0.2966967), wk = 0.0030030 k( 258) = ( 0.1572327 0.2723350 0.2966967), wk = 0.0030030 k( 259) = ( 0.1509434 0.2614416 0.2966967), wk = 0.0030030 k( 260) = ( 0.1446541 0.2505482 0.2966967), wk = 0.0030030 k( 261) = ( 0.1383648 0.2396548 0.2966967), wk = 0.0030030 k( 262) = ( 0.1320755 0.2287614 0.2966967), wk = 0.0030030 k( 263) = ( 0.1257862 0.2178680 0.2966967), wk = 0.0030030 k( 264) = ( 0.1194969 0.2069746 0.2966967), wk = 0.0030030 k( 265) = ( 0.1132076 0.1960812 0.2966967), wk = 0.0030030 k( 266) = ( 0.1069182 0.1851878 0.2966967), wk = 0.0030030 k( 267) = ( 0.1006289 0.1742944 0.2966967), wk = 0.0030030 k( 268) = ( 0.0943396 0.1634010 0.2966967), wk = 0.0030030 k( 269) = ( 0.0880503 0.1525076 0.2966967), wk = 0.0030030 k( 270) = ( 0.0817610 0.1416142 0.2966967), wk = 0.0030030 k( 271) = ( 0.0754717 0.1307208 0.2966967), wk = 0.0030030 k( 272) = ( 0.0691824 0.1198274 0.2966967), wk = 0.0030030 k( 273) = ( 0.0628931 0.1089340 0.2966967), wk = 0.0030030 k( 274) = ( 0.0566038 0.0980406 0.2966967), wk = 0.0030030 k( 275) = ( 0.0503145 0.0871472 0.2966967), wk = 0.0030030 k( 276) = ( 0.0440252 0.0762538 0.2966967), wk = 0.0030030 k( 277) = ( 0.0377359 0.0653604 0.2966967), wk = 0.0030030 k( 278) = ( 0.0314465 0.0544670 0.2966967), wk = 0.0030030 k( 279) = ( 0.0251572 0.0435736 0.2966967), wk = 0.0030030 k( 280) = ( 0.0188679 0.0326802 0.2966967), wk = 0.0030030 k( 281) = ( 0.0125786 0.0217868 0.2966967), wk = 0.0030030 k( 282) = ( 0.0062893 0.0108934 0.2966967), wk = 0.0030030 k( 283) = ( 0.0000000 0.0000000 0.2966967), wk = 0.0030030 k( 284) = ( 0.5000000 0.2886751 0.2966967), wk = 0.0030030 k( 285) = ( 0.5000000 0.2886751 0.2843343), wk = 0.0030030 k( 286) = ( 0.5000000 0.2886751 0.2719720), wk = 0.0030030 k( 287) = ( 0.5000000 0.2886751 0.2596096), wk = 0.0030030 k( 288) = ( 0.5000000 0.2886751 0.2472472), wk = 0.0030030 k( 289) = ( 0.5000000 0.2886751 0.2348849), wk = 0.0030030 k( 290) = ( 0.5000000 0.2886751 0.2225225), wk = 0.0030030 k( 291) = ( 0.5000000 0.2886751 0.2101602), wk = 0.0030030 k( 292) = ( 0.5000000 0.2886751 0.1977978), wk = 0.0030030 k( 293) = ( 0.5000000 0.2886751 0.1854354), wk = 0.0030030 k( 294) = ( 0.5000000 0.2886751 0.1730731), wk = 0.0030030 k( 295) = ( 0.5000000 0.2886751 0.1607107), wk = 0.0030030 k( 296) = ( 0.5000000 0.2886751 0.1483483), wk = 0.0030030 k( 297) = ( 0.5000000 0.2886751 0.1359860), wk = 0.0030030 k( 298) = ( 0.5000000 0.2886751 0.1236236), wk = 0.0030030 k( 299) = ( 0.5000000 0.2886751 0.1112613), wk = 0.0030030 k( 300) = ( 0.5000000 0.2886751 0.0988989), wk = 0.0030030 k( 301) = ( 0.5000000 0.2886751 0.0865365), wk = 0.0030030 k( 302) = ( 0.5000000 0.2886751 0.0741742), wk = 0.0030030 k( 303) = ( 0.5000000 0.2886751 0.0618118), wk = 0.0030030 k( 304) = ( 0.5000000 0.2886751 0.0494494), wk = 0.0030030 k( 305) = ( 0.5000000 0.2886751 0.0370871), wk = 0.0030030 k( 306) = ( 0.5000000 0.2886751 0.0247247), wk = 0.0030030 k( 307) = ( 0.5000000 0.2886751 0.0123624), wk = 0.0030030 k( 308) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0030030 k( 309) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0030030 k( 310) = ( 0.3333333 0.5773503 0.0123624), wk = 0.0030030 k( 311) = ( 0.3333333 0.5773503 0.0247247), wk = 0.0030030 k( 312) = ( 0.3333333 0.5773503 0.0370871), wk = 0.0030030 k( 313) = ( 0.3333333 0.5773503 0.0494494), wk = 0.0030030 k( 314) = ( 0.3333333 0.5773503 0.0618118), wk = 0.0030030 k( 315) = ( 0.3333333 0.5773503 0.0741742), wk = 0.0030030 k( 316) = ( 0.3333333 0.5773503 0.0865365), wk = 0.0030030 k( 317) = ( 0.3333333 0.5773503 0.0988989), wk = 0.0030030 k( 318) = ( 0.3333333 0.5773503 0.1112613), wk = 0.0030030 k( 319) = ( 0.3333333 0.5773503 0.1236236), wk = 0.0030030 k( 320) = ( 0.3333333 0.5773503 0.1359860), wk = 0.0030030 k( 321) = ( 0.3333333 0.5773503 0.1483483), wk = 0.0030030 k( 322) = ( 0.3333333 0.5773503 0.1607107), wk = 0.0030030 k( 323) = ( 0.3333333 0.5773503 0.1730731), wk = 0.0030030 k( 324) = ( 0.3333333 0.5773503 0.1854354), wk = 0.0030030 k( 325) = ( 0.3333333 0.5773503 0.1977978), wk = 0.0030030 k( 326) = ( 0.3333333 0.5773503 0.2101602), wk = 0.0030030 k( 327) = ( 0.3333333 0.5773503 0.2225225), wk = 0.0030030 k( 328) = ( 0.3333333 0.5773503 0.2348849), wk = 0.0030030 k( 329) = ( 0.3333333 0.5773503 0.2472472), wk = 0.0030030 k( 330) = ( 0.3333333 0.5773503 0.2596096), wk = 0.0030030 k( 331) = ( 0.3333333 0.5773503 0.2719720), wk = 0.0030030 k( 332) = ( 0.3333333 0.5773503 0.2843343), wk = 0.0030030 k( 333) = ( 0.3333333 0.5773503 0.2966967), wk = 0.0030030 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030030 k( 2) = ( 0.0108696 0.0000000 0.0000000), wk = 0.0030030 k( 3) = ( 0.0217391 -0.0000000 0.0000000), wk = 0.0030030 k( 4) = ( 0.0326087 0.0000000 -0.0000000), wk = 0.0030030 k( 5) = ( 0.0434783 -0.0000000 0.0000000), wk = 0.0030030 k( 6) = ( 0.0543478 0.0000000 0.0000000), wk = 0.0030030 k( 7) = ( 0.0652174 0.0000000 -0.0000000), wk = 0.0030030 k( 8) = ( 0.0760870 -0.0000000 0.0000000), wk = 0.0030030 k( 9) = ( 0.0869565 -0.0000000 0.0000000), wk = 0.0030030 k( 10) = ( 0.0978261 0.0000000 -0.0000000), wk = 0.0030030 k( 11) = ( 0.1086957 0.0000000 0.0000000), wk = 0.0030030 k( 12) = ( 0.1195652 -0.0000000 0.0000000), wk = 0.0030030 k( 13) = ( 0.1304348 0.0000000 -0.0000000), wk = 0.0030030 k( 14) = ( 0.1413043 0.0000000 0.0000000), wk = 0.0030030 k( 15) = ( 0.1521739 -0.0000000 -0.0000000), wk = 0.0030030 k( 16) = ( 0.1630435 0.0000000 0.0000000), wk = 0.0030030 k( 17) = ( 0.1739130 -0.0000000 0.0000000), wk = 0.0030030 k( 18) = ( 0.1847826 -0.0000000 -0.0000000), wk = 0.0030030 k( 19) = ( 0.1956522 0.0000000 0.0000000), wk = 0.0030030 k( 20) = ( 0.2065217 -0.0000000 0.0000000), wk = 0.0030030 k( 21) = ( 0.2173913 0.0000000 0.0000000), wk = 0.0030030 k( 22) = ( 0.2282609 -0.0000000 -0.0000000), wk = 0.0030030 k( 23) = ( 0.2391304 -0.0000000 -0.0000000), wk = 0.0030030 k( 24) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0030030 k( 25) = ( 0.2608696 0.0000000 0.0000000), wk = 0.0030030 k( 26) = ( 0.2717391 0.0000000 0.0000000), wk = 0.0030030 k( 27) = ( 0.2826087 0.0000000 0.0000000), wk = 0.0030030 k( 28) = ( 0.2934783 -0.0000000 0.0000000), wk = 0.0030030 k( 29) = ( 0.3043478 0.0000000 0.0000000), wk = 0.0030030 k( 30) = ( 0.3152174 0.0000000 0.0000000), wk = 0.0030030 k( 31) = ( 0.3260870 0.0000000 0.0000000), wk = 0.0030030 k( 32) = ( 0.3369565 0.0000000 0.0000000), wk = 0.0030030 k( 33) = ( 0.3478261 -0.0000000 0.0000000), wk = 0.0030030 k( 34) = ( 0.3586956 -0.0000000 -0.0000000), wk = 0.0030030 k( 35) = ( 0.3695652 -0.0000000 -0.0000000), wk = 0.0030030 k( 36) = ( 0.3804348 0.0000000 0.0000000), wk = 0.0030030 k( 37) = ( 0.3913044 0.0000000 0.0000000), wk = 0.0030030 k( 38) = ( 0.4021739 0.0000000 0.0000000), wk = 0.0030030 k( 39) = ( 0.4130435 -0.0000000 0.0000000), wk = 0.0030030 k( 40) = ( 0.4239130 -0.0000000 -0.0000000), wk = 0.0030030 k( 41) = ( 0.4347826 0.0000000 -0.0000000), wk = 0.0030030 k( 42) = ( 0.4456522 -0.0000000 0.0000000), wk = 0.0030030 k( 43) = ( 0.4565217 -0.0000000 -0.0000000), wk = 0.0030030 k( 44) = ( 0.4673913 -0.0000000 -0.0000000), wk = 0.0030030 k( 45) = ( 0.4782609 0.0000000 0.0000000), wk = 0.0030030 k( 46) = ( 0.4891304 0.0000000 0.0000000), wk = 0.0030030 k( 47) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0030030 k( 48) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0030030 k( 49) = ( 0.4938272 0.0123457 -0.0000000), wk = 0.0030030 k( 50) = ( 0.4876543 0.0246914 -0.0000000), wk = 0.0030030 k( 51) = ( 0.4814815 0.0370370 0.0000000), wk = 0.0030030 k( 52) = ( 0.4753086 0.0493827 0.0000000), wk = 0.0030030 k( 53) = ( 0.4691358 0.0617284 -0.0000000), wk = 0.0030030 k( 54) = ( 0.4629630 0.0740741 0.0000000), wk = 0.0030030 k( 55) = ( 0.4567901 0.0864197 0.0000000), wk = 0.0030030 k( 56) = ( 0.4506173 0.0987654 0.0000000), wk = 0.0030030 k( 57) = ( 0.4444444 0.1111111 0.0000000), wk = 0.0030030 k( 58) = ( 0.4382716 0.1234568 0.0000000), wk = 0.0030030 k( 59) = ( 0.4320988 0.1358025 0.0000000), wk = 0.0030030 k( 60) = ( 0.4259259 0.1481481 -0.0000000), wk = 0.0030030 k( 61) = ( 0.4197531 0.1604938 -0.0000000), wk = 0.0030030 k( 62) = ( 0.4135802 0.1728395 -0.0000000), wk = 0.0030030 k( 63) = ( 0.4074074 0.1851852 0.0000000), wk = 0.0030030 k( 64) = ( 0.4012346 0.1975309 -0.0000000), wk = 0.0030030 k( 65) = ( 0.3950617 0.2098765 -0.0000000), wk = 0.0030030 k( 66) = ( 0.3888889 0.2222222 0.0000000), wk = 0.0030030 k( 67) = ( 0.3827160 0.2345679 0.0000000), wk = 0.0030030 k( 68) = ( 0.3765432 0.2469136 -0.0000000), wk = 0.0030030 k( 69) = ( 0.3703704 0.2592593 -0.0000000), wk = 0.0030030 k( 70) = ( 0.3641975 0.2716049 0.0000000), wk = 0.0030030 k( 71) = ( 0.3580247 0.2839506 0.0000000), wk = 0.0030030 k( 72) = ( 0.3518519 0.2962963 0.0000000), wk = 0.0030030 k( 73) = ( 0.3456790 0.3086420 -0.0000000), wk = 0.0030030 k( 74) = ( 0.3395062 0.3209877 0.0000000), wk = 0.0030030 k( 75) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0030030 k( 76) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0030030 k( 77) = ( 0.3270440 0.3270440 -0.0000000), wk = 0.0030030 k( 78) = ( 0.3207547 0.3207547 -0.0000000), wk = 0.0030030 k( 79) = ( 0.3144654 0.3144654 0.0000000), wk = 0.0030030 k( 80) = ( 0.3081761 0.3081761 0.0000000), wk = 0.0030030 k( 81) = ( 0.3018868 0.3018868 -0.0000000), wk = 0.0030030 k( 82) = ( 0.2955975 0.2955975 -0.0000000), wk = 0.0030030 k( 83) = ( 0.2893082 0.2893082 -0.0000000), wk = 0.0030030 k( 84) = ( 0.2830189 0.2830189 0.0000000), wk = 0.0030030 k( 85) = ( 0.2767296 0.2767296 0.0000000), wk = 0.0030030 k( 86) = ( 0.2704402 0.2704403 -0.0000000), wk = 0.0030030 k( 87) = ( 0.2641509 0.2641509 -0.0000000), wk = 0.0030030 k( 88) = ( 0.2578616 0.2578616 -0.0000000), wk = 0.0030030 k( 89) = ( 0.2515723 0.2515723 -0.0000000), wk = 0.0030030 k( 90) = ( 0.2452830 0.2452830 -0.0000000), wk = 0.0030030 k( 91) = ( 0.2389937 0.2389937 -0.0000000), wk = 0.0030030 k( 92) = ( 0.2327044 0.2327044 -0.0000000), wk = 0.0030030 k( 93) = ( 0.2264151 0.2264151 -0.0000000), wk = 0.0030030 k( 94) = ( 0.2201258 0.2201258 -0.0000000), wk = 0.0030030 k( 95) = ( 0.2138365 0.2138365 0.0000000), wk = 0.0030030 k( 96) = ( 0.2075472 0.2075472 -0.0000000), wk = 0.0030030 k( 97) = ( 0.2012579 0.2012579 -0.0000000), wk = 0.0030030 k( 98) = ( 0.1949685 0.1949686 -0.0000000), wk = 0.0030030 k( 99) = ( 0.1886792 0.1886792 0.0000000), wk = 0.0030030 k( 100) = ( 0.1823899 0.1823899 -0.0000000), wk = 0.0030030 k( 101) = ( 0.1761006 0.1761006 -0.0000000), wk = 0.0030030 k( 102) = ( 0.1698113 0.1698113 -0.0000000), wk = 0.0030030 k( 103) = ( 0.1635220 0.1635220 0.0000000), wk = 0.0030030 k( 104) = ( 0.1572327 0.1572327 -0.0000000), wk = 0.0030030 k( 105) = ( 0.1509434 0.1509434 0.0000000), wk = 0.0030030 k( 106) = ( 0.1446541 0.1446541 -0.0000000), wk = 0.0030030 k( 107) = ( 0.1383648 0.1383648 0.0000000), wk = 0.0030030 k( 108) = ( 0.1320755 0.1320755 -0.0000000), wk = 0.0030030 k( 109) = ( 0.1257862 0.1257862 -0.0000000), wk = 0.0030030 k( 110) = ( 0.1194969 0.1194969 -0.0000000), wk = 0.0030030 k( 111) = ( 0.1132076 0.1132075 -0.0000000), wk = 0.0030030 k( 112) = ( 0.1069182 0.1069182 0.0000000), wk = 0.0030030 k( 113) = ( 0.1006289 0.1006289 -0.0000000), wk = 0.0030030 k( 114) = ( 0.0943396 0.0943396 -0.0000000), wk = 0.0030030 k( 115) = ( 0.0880503 0.0880503 0.0000000), wk = 0.0030030 k( 116) = ( 0.0817610 0.0817610 -0.0000000), wk = 0.0030030 k( 117) = ( 0.0754717 0.0754717 0.0000000), wk = 0.0030030 k( 118) = ( 0.0691824 0.0691824 0.0000000), wk = 0.0030030 k( 119) = ( 0.0628931 0.0628931 -0.0000000), wk = 0.0030030 k( 120) = ( 0.0566038 0.0566038 -0.0000000), wk = 0.0030030 k( 121) = ( 0.0503145 0.0503145 -0.0000000), wk = 0.0030030 k( 122) = ( 0.0440252 0.0440252 -0.0000000), wk = 0.0030030 k( 123) = ( 0.0377359 0.0377359 0.0000000), wk = 0.0030030 k( 124) = ( 0.0314465 0.0314465 -0.0000000), wk = 0.0030030 k( 125) = ( 0.0251572 0.0251572 0.0000000), wk = 0.0030030 k( 126) = ( 0.0188679 0.0188679 -0.0000000), wk = 0.0030030 k( 127) = ( 0.0125786 0.0125786 -0.0000000), wk = 0.0030030 k( 128) = ( 0.0062893 0.0062893 -0.0000000), wk = 0.0030030 k( 129) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030030 k( 130) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030030 k( 131) = ( 0.0000000 0.0000000 0.0208333), wk = 0.0030030 k( 132) = ( 0.0000000 0.0000000 0.0416667), wk = 0.0030030 k( 133) = ( 0.0000000 0.0000000 0.0625000), wk = 0.0030030 k( 134) = ( 0.0000000 0.0000000 0.0833333), wk = 0.0030030 k( 135) = ( 0.0000000 0.0000000 0.1041667), wk = 0.0030030 k( 136) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0030030 k( 137) = ( 0.0000000 0.0000000 0.1458333), wk = 0.0030030 k( 138) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0030030 k( 139) = ( 0.0000000 0.0000000 0.1875000), wk = 0.0030030 k( 140) = ( 0.0000000 0.0000000 0.2083333), wk = 0.0030030 k( 141) = ( 0.0000000 0.0000000 0.2291667), wk = 0.0030030 k( 142) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0030030 k( 143) = ( 0.0000000 0.0000000 0.2708333), wk = 0.0030030 k( 144) = ( 0.0000000 0.0000000 0.2916667), wk = 0.0030030 k( 145) = ( 0.0000000 0.0000000 0.3125000), wk = 0.0030030 k( 146) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0030030 k( 147) = ( 0.0000000 0.0000000 0.3541667), wk = 0.0030030 k( 148) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0030030 k( 149) = ( 0.0000000 0.0000000 0.3958333), wk = 0.0030030 k( 150) = ( 0.0000000 0.0000000 0.4166667), wk = 0.0030030 k( 151) = ( 0.0000000 0.0000000 0.4375000), wk = 0.0030030 k( 152) = ( 0.0000000 0.0000000 0.4583333), wk = 0.0030030 k( 153) = ( 0.0000000 0.0000000 0.4791667), wk = 0.0030030 k( 154) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030030 k( 155) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030030 k( 156) = ( 0.0108696 0.0000000 0.5000000), wk = 0.0030030 k( 157) = ( 0.0217391 -0.0000000 0.5000000), wk = 0.0030030 k( 158) = ( 0.0326087 0.0000000 0.5000000), wk = 0.0030030 k( 159) = ( 0.0434783 -0.0000000 0.5000000), wk = 0.0030030 k( 160) = ( 0.0543478 0.0000000 0.5000000), wk = 0.0030030 k( 161) = ( 0.0652174 0.0000000 0.5000000), wk = 0.0030030 k( 162) = ( 0.0760870 -0.0000000 0.5000000), wk = 0.0030030 k( 163) = ( 0.0869565 -0.0000000 0.5000000), wk = 0.0030030 k( 164) = ( 0.0978261 0.0000000 0.5000000), wk = 0.0030030 k( 165) = ( 0.1086957 0.0000000 0.5000000), wk = 0.0030030 k( 166) = ( 0.1195652 -0.0000000 0.5000000), wk = 0.0030030 k( 167) = ( 0.1304348 0.0000000 0.5000000), wk = 0.0030030 k( 168) = ( 0.1413043 0.0000000 0.5000000), wk = 0.0030030 k( 169) = ( 0.1521739 -0.0000000 0.5000000), wk = 0.0030030 k( 170) = ( 0.1630435 0.0000000 0.5000000), wk = 0.0030030 k( 171) = ( 0.1739130 -0.0000000 0.5000000), wk = 0.0030030 k( 172) = ( 0.1847826 -0.0000000 0.5000000), wk = 0.0030030 k( 173) = ( 0.1956522 0.0000000 0.5000000), wk = 0.0030030 k( 174) = ( 0.2065217 -0.0000000 0.5000000), wk = 0.0030030 k( 175) = ( 0.2173913 0.0000000 0.5000000), wk = 0.0030030 k( 176) = ( 0.2282609 -0.0000000 0.5000000), wk = 0.0030030 k( 177) = ( 0.2391304 -0.0000000 0.5000000), wk = 0.0030030 k( 178) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0030030 k( 179) = ( 0.2608696 0.0000000 0.5000000), wk = 0.0030030 k( 180) = ( 0.2717391 0.0000000 0.5000000), wk = 0.0030030 k( 181) = ( 0.2826087 0.0000000 0.5000000), wk = 0.0030030 k( 182) = ( 0.2934783 -0.0000000 0.5000000), wk = 0.0030030 k( 183) = ( 0.3043478 0.0000000 0.5000000), wk = 0.0030030 k( 184) = ( 0.3152174 0.0000000 0.5000000), wk = 0.0030030 k( 185) = ( 0.3260870 0.0000000 0.5000000), wk = 0.0030030 k( 186) = ( 0.3369565 0.0000000 0.5000000), wk = 0.0030030 k( 187) = ( 0.3478261 -0.0000000 0.5000000), wk = 0.0030030 k( 188) = ( 0.3586956 -0.0000000 0.5000000), wk = 0.0030030 k( 189) = ( 0.3695652 -0.0000000 0.5000000), wk = 0.0030030 k( 190) = ( 0.3804348 0.0000000 0.5000000), wk = 0.0030030 k( 191) = ( 0.3913044 0.0000000 0.5000000), wk = 0.0030030 k( 192) = ( 0.4021739 0.0000000 0.5000000), wk = 0.0030030 k( 193) = ( 0.4130435 -0.0000000 0.5000000), wk = 0.0030030 k( 194) = ( 0.4239130 -0.0000000 0.5000000), wk = 0.0030030 k( 195) = ( 0.4347826 0.0000000 0.5000000), wk = 0.0030030 k( 196) = ( 0.4456522 -0.0000000 0.5000000), wk = 0.0030030 k( 197) = ( 0.4565217 -0.0000000 0.5000000), wk = 0.0030030 k( 198) = ( 0.4673913 -0.0000000 0.5000000), wk = 0.0030030 k( 199) = ( 0.4782609 0.0000000 0.5000000), wk = 0.0030030 k( 200) = ( 0.4891304 0.0000000 0.5000000), wk = 0.0030030 k( 201) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030030 k( 202) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030030 k( 203) = ( 0.4938272 0.0123457 0.5000000), wk = 0.0030030 k( 204) = ( 0.4876543 0.0246914 0.5000000), wk = 0.0030030 k( 205) = ( 0.4814815 0.0370370 0.5000000), wk = 0.0030030 k( 206) = ( 0.4753086 0.0493827 0.5000000), wk = 0.0030030 k( 207) = ( 0.4691358 0.0617284 0.5000000), wk = 0.0030030 k( 208) = ( 0.4629630 0.0740741 0.5000000), wk = 0.0030030 k( 209) = ( 0.4567901 0.0864197 0.5000000), wk = 0.0030030 k( 210) = ( 0.4506173 0.0987654 0.5000000), wk = 0.0030030 k( 211) = ( 0.4444444 0.1111111 0.5000000), wk = 0.0030030 k( 212) = ( 0.4382716 0.1234568 0.5000000), wk = 0.0030030 k( 213) = ( 0.4320988 0.1358025 0.5000000), wk = 0.0030030 k( 214) = ( 0.4259259 0.1481481 0.5000000), wk = 0.0030030 k( 215) = ( 0.4197531 0.1604938 0.5000000), wk = 0.0030030 k( 216) = ( 0.4135802 0.1728395 0.5000000), wk = 0.0030030 k( 217) = ( 0.4074074 0.1851852 0.5000000), wk = 0.0030030 k( 218) = ( 0.4012346 0.1975309 0.5000000), wk = 0.0030030 k( 219) = ( 0.3950617 0.2098765 0.5000000), wk = 0.0030030 k( 220) = ( 0.3888889 0.2222222 0.5000000), wk = 0.0030030 k( 221) = ( 0.3827160 0.2345679 0.5000000), wk = 0.0030030 k( 222) = ( 0.3765432 0.2469136 0.5000000), wk = 0.0030030 k( 223) = ( 0.3703704 0.2592593 0.5000000), wk = 0.0030030 k( 224) = ( 0.3641975 0.2716049 0.5000000), wk = 0.0030030 k( 225) = ( 0.3580247 0.2839506 0.5000000), wk = 0.0030030 k( 226) = ( 0.3518519 0.2962963 0.5000000), wk = 0.0030030 k( 227) = ( 0.3456790 0.3086420 0.5000000), wk = 0.0030030 k( 228) = ( 0.3395062 0.3209877 0.5000000), wk = 0.0030030 k( 229) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0030030 k( 230) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0030030 k( 231) = ( 0.3270440 0.3270440 0.5000000), wk = 0.0030030 k( 232) = ( 0.3207547 0.3207547 0.5000000), wk = 0.0030030 k( 233) = ( 0.3144654 0.3144654 0.5000000), wk = 0.0030030 k( 234) = ( 0.3081761 0.3081761 0.5000000), wk = 0.0030030 k( 235) = ( 0.3018868 0.3018868 0.5000000), wk = 0.0030030 k( 236) = ( 0.2955975 0.2955975 0.5000000), wk = 0.0030030 k( 237) = ( 0.2893082 0.2893082 0.5000000), wk = 0.0030030 k( 238) = ( 0.2830189 0.2830189 0.5000000), wk = 0.0030030 k( 239) = ( 0.2767296 0.2767296 0.5000000), wk = 0.0030030 k( 240) = ( 0.2704402 0.2704403 0.5000000), wk = 0.0030030 k( 241) = ( 0.2641509 0.2641509 0.5000000), wk = 0.0030030 k( 242) = ( 0.2578616 0.2578616 0.5000000), wk = 0.0030030 k( 243) = ( 0.2515723 0.2515723 0.5000000), wk = 0.0030030 k( 244) = ( 0.2452830 0.2452830 0.5000000), wk = 0.0030030 k( 245) = ( 0.2389937 0.2389937 0.5000000), wk = 0.0030030 k( 246) = ( 0.2327044 0.2327044 0.5000000), wk = 0.0030030 k( 247) = ( 0.2264151 0.2264151 0.5000000), wk = 0.0030030 k( 248) = ( 0.2201258 0.2201258 0.5000000), wk = 0.0030030 k( 249) = ( 0.2138365 0.2138365 0.5000000), wk = 0.0030030 k( 250) = ( 0.2075472 0.2075472 0.5000000), wk = 0.0030030 k( 251) = ( 0.2012579 0.2012579 0.5000000), wk = 0.0030030 k( 252) = ( 0.1949685 0.1949686 0.5000000), wk = 0.0030030 k( 253) = ( 0.1886792 0.1886792 0.5000000), wk = 0.0030030 k( 254) = ( 0.1823899 0.1823899 0.5000000), wk = 0.0030030 k( 255) = ( 0.1761006 0.1761006 0.5000000), wk = 0.0030030 k( 256) = ( 0.1698113 0.1698113 0.5000000), wk = 0.0030030 k( 257) = ( 0.1635220 0.1635220 0.5000000), wk = 0.0030030 k( 258) = ( 0.1572327 0.1572327 0.5000000), wk = 0.0030030 k( 259) = ( 0.1509434 0.1509434 0.5000000), wk = 0.0030030 k( 260) = ( 0.1446541 0.1446541 0.5000000), wk = 0.0030030 k( 261) = ( 0.1383648 0.1383648 0.5000000), wk = 0.0030030 k( 262) = ( 0.1320755 0.1320755 0.5000000), wk = 0.0030030 k( 263) = ( 0.1257862 0.1257862 0.5000000), wk = 0.0030030 k( 264) = ( 0.1194969 0.1194969 0.5000000), wk = 0.0030030 k( 265) = ( 0.1132076 0.1132075 0.5000000), wk = 0.0030030 k( 266) = ( 0.1069182 0.1069182 0.5000000), wk = 0.0030030 k( 267) = ( 0.1006289 0.1006289 0.5000000), wk = 0.0030030 k( 268) = ( 0.0943396 0.0943396 0.5000000), wk = 0.0030030 k( 269) = ( 0.0880503 0.0880503 0.5000000), wk = 0.0030030 k( 270) = ( 0.0817610 0.0817610 0.5000000), wk = 0.0030030 k( 271) = ( 0.0754717 0.0754717 0.5000000), wk = 0.0030030 k( 272) = ( 0.0691824 0.0691824 0.5000000), wk = 0.0030030 k( 273) = ( 0.0628931 0.0628931 0.5000000), wk = 0.0030030 k( 274) = ( 0.0566038 0.0566038 0.5000000), wk = 0.0030030 k( 275) = ( 0.0503145 0.0503145 0.5000000), wk = 0.0030030 k( 276) = ( 0.0440252 0.0440252 0.5000000), wk = 0.0030030 k( 277) = ( 0.0377359 0.0377359 0.5000000), wk = 0.0030030 k( 278) = ( 0.0314465 0.0314465 0.5000000), wk = 0.0030030 k( 279) = ( 0.0251572 0.0251572 0.5000000), wk = 0.0030030 k( 280) = ( 0.0188679 0.0188679 0.5000000), wk = 0.0030030 k( 281) = ( 0.0125786 0.0125786 0.5000000), wk = 0.0030030 k( 282) = ( 0.0062893 0.0062893 0.5000000), wk = 0.0030030 k( 283) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030030 k( 284) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030030 k( 285) = ( 0.5000000 0.0000000 0.4791667), wk = 0.0030030 k( 286) = ( 0.5000000 0.0000000 0.4583333), wk = 0.0030030 k( 287) = ( 0.5000000 0.0000000 0.4375000), wk = 0.0030030 k( 288) = ( 0.5000000 0.0000000 0.4166667), wk = 0.0030030 k( 289) = ( 0.5000000 0.0000000 0.3958333), wk = 0.0030030 k( 290) = ( 0.5000000 0.0000000 0.3750000), wk = 0.0030030 k( 291) = ( 0.5000000 0.0000000 0.3541667), wk = 0.0030030 k( 292) = ( 0.5000000 0.0000000 0.3333333), wk = 0.0030030 k( 293) = ( 0.5000000 0.0000000 0.3125000), wk = 0.0030030 k( 294) = ( 0.5000000 0.0000000 0.2916667), wk = 0.0030030 k( 295) = ( 0.5000000 0.0000000 0.2708333), wk = 0.0030030 k( 296) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0030030 k( 297) = ( 0.5000000 0.0000000 0.2291667), wk = 0.0030030 k( 298) = ( 0.5000000 0.0000000 0.2083333), wk = 0.0030030 k( 299) = ( 0.5000000 0.0000000 0.1875000), wk = 0.0030030 k( 300) = ( 0.5000000 0.0000000 0.1666667), wk = 0.0030030 k( 301) = ( 0.5000000 0.0000000 0.1458333), wk = 0.0030030 k( 302) = ( 0.5000000 0.0000000 0.1250000), wk = 0.0030030 k( 303) = ( 0.5000000 0.0000000 0.1041667), wk = 0.0030030 k( 304) = ( 0.5000000 0.0000000 0.0833333), wk = 0.0030030 k( 305) = ( 0.5000000 0.0000000 0.0625000), wk = 0.0030030 k( 306) = ( 0.5000000 0.0000000 0.0416667), wk = 0.0030030 k( 307) = ( 0.5000000 0.0000000 0.0208333), wk = 0.0030030 k( 308) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0030030 k( 309) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0030030 k( 310) = ( 0.3333333 0.3333333 0.0208333), wk = 0.0030030 k( 311) = ( 0.3333333 0.3333333 0.0416667), wk = 0.0030030 k( 312) = ( 0.3333333 0.3333333 0.0625000), wk = 0.0030030 k( 313) = ( 0.3333333 0.3333333 0.0833333), wk = 0.0030030 k( 314) = ( 0.3333333 0.3333333 0.1041667), wk = 0.0030030 k( 315) = ( 0.3333333 0.3333333 0.1250000), wk = 0.0030030 k( 316) = ( 0.3333333 0.3333333 0.1458333), wk = 0.0030030 k( 317) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0030030 k( 318) = ( 0.3333333 0.3333333 0.1875000), wk = 0.0030030 k( 319) = ( 0.3333333 0.3333333 0.2083333), wk = 0.0030030 k( 320) = ( 0.3333333 0.3333333 0.2291667), wk = 0.0030030 k( 321) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0030030 k( 322) = ( 0.3333333 0.3333333 0.2708333), wk = 0.0030030 k( 323) = ( 0.3333333 0.3333333 0.2916667), wk = 0.0030030 k( 324) = ( 0.3333333 0.3333333 0.3125000), wk = 0.0030030 k( 325) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0030030 k( 326) = ( 0.3333333 0.3333333 0.3541667), wk = 0.0030030 k( 327) = ( 0.3333333 0.3333333 0.3750000), wk = 0.0030030 k( 328) = ( 0.3333333 0.3333333 0.3958333), wk = 0.0030030 k( 329) = ( 0.3333333 0.3333333 0.4166667), wk = 0.0030030 k( 330) = ( 0.3333333 0.3333333 0.4375000), wk = 0.0030030 k( 331) = ( 0.3333333 0.3333333 0.4583333), wk = 0.0030030 k( 332) = ( 0.3333333 0.3333333 0.4791667), wk = 0.0030030 k( 333) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0030030 Dense grid: 28953 G-vectors FFT dimensions: ( 36, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 220, 24) NL pseudopotentials 0.14 Mb ( 110, 84) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 805) G-vector shells 0.00 Mb ( 413) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.32 Mb ( 220, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.06 Mb ( 84, 2, 24) The potential is recalculated from file : ./ZrTe2.save/charge-density.dat Starting wfc are 34 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.4 secs Computing kpt #: 2 total cpu time spent up to now is 1.7 secs Computing kpt #: 3 total cpu time spent up to now is 1.8 secs Computing kpt #: 4 total cpu time spent up to now is 2.0 secs Computing kpt #: 5 total cpu time spent up to now is 2.3 secs Computing kpt #: 6 total cpu time spent up to now is 2.5 secs Computing kpt #: 7 total cpu time spent up to now is 2.8 secs Computing kpt #: 8 total cpu time spent up to now is 3.0 secs Computing kpt #: 9 total cpu time spent up to now is 3.2 secs Computing kpt #: 10 total cpu time spent up to now is 3.5 secs Computing kpt #: 11 total cpu time spent up to now is 3.7 secs Computing kpt #: 12 total cpu time spent up to now is 3.9 secs Computing kpt #: 13 total cpu time spent up to now is 4.2 secs Computing kpt #: 14 total cpu time spent up to now is 4.4 secs Computing kpt #: 15 total cpu time spent up to now is 4.7 secs Computing kpt #: 16 total cpu time spent up to now is 4.9 secs Computing kpt #: 17 total cpu time spent up to now is 5.1 secs Computing kpt #: 18 total cpu time spent up to now is 5.4 secs Computing kpt #: 19 total cpu time spent up to now is 5.6 secs Computing kpt #: 20 total cpu time spent up to now is 5.9 secs Computing kpt #: 21 total cpu time spent up to now is 6.2 secs Computing kpt #: 22 total cpu time spent up to now is 6.5 secs Computing kpt #: 23 total cpu time spent up to now is 6.7 secs Computing kpt #: 24 total cpu time spent up to now is 7.0 secs Computing kpt #: 25 total cpu time spent up to now is 7.2 secs Computing kpt #: 26 total cpu time spent up to now is 7.5 secs Computing kpt #: 27 total cpu time spent up to now is 7.8 secs Computing kpt #: 28 total cpu time spent up to now is 8.0 secs Computing kpt #: 29 total cpu time spent up to now is 8.3 secs Computing kpt #: 30 total cpu time spent up to now is 8.6 secs Computing kpt #: 31 total cpu time spent up to now is 8.9 secs Computing kpt #: 32 total cpu time spent up to now is 9.1 secs Computing kpt #: 33 total cpu time spent up to now is 9.4 secs Computing kpt #: 34 total cpu time spent up to now is 9.7 secs Computing kpt #: 35 total cpu time spent up to now is 9.9 secs Computing kpt #: 36 total cpu time spent up to now is 10.1 secs Computing kpt #: 37 total cpu time spent up to now is 10.4 secs Computing kpt #: 38 total cpu time spent up to now is 10.7 secs Computing kpt #: 39 total cpu time spent up to now is 10.9 secs Computing kpt #: 40 total cpu time spent up to now is 11.2 secs Computing kpt #: 41 total cpu time spent up to now is 11.4 secs Computing kpt #: 42 total cpu time spent up to now is 11.7 secs Computing kpt #: 43 total cpu time spent up to now is 11.9 secs Computing kpt #: 44 total cpu time spent up to now is 12.2 secs Computing kpt #: 45 total cpu time spent up to now is 12.4 secs Computing kpt #: 46 total cpu time spent up to now is 12.7 secs Computing kpt #: 47 total cpu time spent up to now is 12.9 secs Computing kpt #: 48 total cpu time spent up to now is 13.2 secs Computing kpt #: 49 total cpu time spent up to now is 13.4 secs Computing kpt #: 50 total cpu time spent up to now is 13.7 secs Computing kpt #: 51 total cpu time spent up to now is 13.9 secs Computing kpt #: 52 total cpu time spent up to now is 14.2 secs Computing kpt #: 53 total cpu time spent up to now is 14.5 secs Computing kpt #: 54 total cpu time spent up to now is 14.7 secs Computing kpt #: 55 total cpu time spent up to now is 15.0 secs Computing kpt #: 56 total cpu time spent up to now is 15.2 secs Computing kpt #: 57 total cpu time spent up to now is 15.5 secs Computing kpt #: 58 total cpu time spent up to now is 15.7 secs Computing kpt #: 59 total cpu time spent up to now is 16.0 secs Computing kpt #: 60 total cpu time spent up to now is 16.2 secs Computing kpt #: 61 total cpu time spent up to now is 16.4 secs Computing kpt #: 62 total cpu time spent up to now is 16.6 secs Computing kpt #: 63 total cpu time spent up to now is 16.8 secs Computing kpt #: 64 total cpu time spent up to now is 16.9 secs Computing kpt #: 65 total cpu time spent up to now is 17.1 secs Computing kpt #: 66 total cpu time spent up to now is 17.3 secs Computing kpt #: 67 total cpu time spent up to now is 17.6 secs Computing kpt #: 68 total cpu time spent up to now is 17.8 secs Computing kpt #: 69 total cpu time spent up to now is 17.9 secs Computing kpt #: 70 total cpu time spent up to now is 18.1 secs Computing kpt #: 71 total cpu time spent up to now is 18.3 secs Computing kpt #: 72 total cpu time spent up to now is 18.5 secs Computing kpt #: 73 total cpu time spent up to now is 18.7 secs Computing kpt #: 74 total cpu time spent up to now is 18.9 secs Computing kpt #: 75 total cpu time spent up to now is 19.1 secs Computing kpt #: 76 total cpu time spent up to now is 19.2 secs Computing kpt #: 77 total cpu time spent up to now is 19.5 secs Computing kpt #: 78 total cpu time spent up to now is 19.6 secs Computing kpt #: 79 total cpu time spent up to now is 19.8 secs Computing kpt #: 80 total cpu time spent up to now is 20.0 secs Computing kpt #: 81 total cpu time spent up to now is 20.1 secs Computing kpt #: 82 total cpu time spent up to now is 20.3 secs Computing kpt #: 83 total cpu time spent up to now is 20.4 secs Computing kpt #: 84 total cpu time spent up to now is 20.6 secs Computing kpt #: 85 total cpu time spent up to now is 20.7 secs Computing kpt #: 86 total cpu time spent up to now is 20.9 secs Computing kpt #: 87 total cpu time spent up to now is 21.0 secs Computing kpt #: 88 total cpu time spent up to now is 21.2 secs Computing kpt #: 89 total cpu time spent up to now is 21.3 secs Computing kpt #: 90 total cpu time spent up to now is 21.5 secs Computing kpt #: 91 total cpu time spent up to now is 21.6 secs Computing kpt #: 92 total cpu time spent up to now is 21.8 secs Computing kpt #: 93 total cpu time spent up to now is 21.9 secs Computing kpt #: 94 total cpu time spent up to now is 22.1 secs Computing kpt #: 95 total cpu time spent up to now is 22.2 secs Computing kpt #: 96 total cpu time spent up to now is 22.4 secs Computing kpt #: 97 total cpu time spent up to now is 22.5 secs Computing kpt #: 98 total cpu time spent up to now is 22.7 secs Computing kpt #: 99 total cpu time spent up to now is 22.8 secs Computing kpt #: 100 total cpu time spent up to now is 23.0 secs Computing kpt #: 101 total cpu time spent up to now is 23.1 secs Computing kpt #: 102 total cpu time spent up to now is 23.3 secs Computing kpt #: 103 total cpu time spent up to now is 23.4 secs Computing kpt #: 104 total cpu time spent up to now is 23.6 secs Computing kpt #: 105 total cpu time spent up to now is 23.7 secs Computing kpt #: 106 total cpu time spent up to now is 23.9 secs Computing kpt #: 107 total cpu time spent up to now is 24.0 secs Computing kpt #: 108 total cpu time spent up to now is 24.2 secs Computing kpt #: 109 total cpu time spent up to now is 24.3 secs Computing kpt #: 110 total cpu time spent up to now is 24.5 secs Computing kpt #: 111 total cpu time spent up to now is 24.6 secs Computing kpt #: 112 total cpu time spent up to now is 24.8 secs Computing kpt #: 113 total cpu time spent up to now is 24.9 secs Computing kpt #: 114 total cpu time spent up to now is 25.2 secs Computing kpt #: 115 total cpu time spent up to now is 25.4 secs Computing kpt #: 116 total cpu time spent up to now is 25.6 secs Computing kpt #: 117 total cpu time spent up to now is 25.9 secs Computing kpt #: 118 total cpu time spent up to now is 26.1 secs Computing kpt #: 119 total cpu time spent up to now is 26.4 secs Computing kpt #: 120 total cpu time spent up to now is 26.6 secs Computing kpt #: 121 total cpu time spent up to now is 26.9 secs Computing kpt #: 122 total cpu time spent up to now is 27.1 secs Computing kpt #: 123 total cpu time spent up to now is 27.3 secs Computing kpt #: 124 total cpu time spent up to now is 27.6 secs Computing kpt #: 125 total cpu time spent up to now is 27.8 secs Computing kpt #: 126 total cpu time spent up to now is 27.9 secs Computing kpt #: 127 total cpu time spent up to now is 28.1 secs Computing kpt #: 128 total cpu time spent up to now is 28.3 secs Computing kpt #: 129 total cpu time spent up to now is 28.4 secs Computing kpt #: 130 total cpu time spent up to now is 28.6 secs Computing kpt #: 131 total cpu time spent up to now is 28.7 secs Computing kpt #: 132 total cpu time spent up to now is 28.9 secs Computing kpt #: 133 total cpu time spent up to now is 29.0 secs Computing kpt #: 134 total cpu time spent up to now is 29.2 secs Computing kpt #: 135 total cpu time spent up to now is 29.4 secs Computing kpt #: 136 total cpu time spent up to now is 29.5 secs Computing kpt #: 137 total cpu time spent up to now is 29.7 secs Computing kpt #: 138 total cpu time spent up to now is 29.8 secs Computing kpt #: 139 total cpu time spent up to now is 30.0 secs Computing kpt #: 140 total cpu time spent up to now is 30.1 secs Computing kpt #: 141 total cpu time spent up to now is 30.3 secs Computing kpt #: 142 total cpu time spent up to now is 30.5 secs Computing kpt #: 143 total cpu time spent up to now is 30.6 secs Computing kpt #: 144 total cpu time spent up to now is 30.8 secs Computing kpt #: 145 total cpu time spent up to now is 30.9 secs Computing kpt #: 146 total cpu time spent up to now is 31.1 secs Computing kpt #: 147 total cpu time spent up to now is 31.3 secs Computing kpt #: 148 total cpu time spent up to now is 31.4 secs Computing kpt #: 149 total cpu time spent up to now is 31.6 secs Computing kpt #: 150 total cpu time spent up to now is 31.7 secs Computing kpt #: 151 total cpu time spent up to now is 31.9 secs Computing kpt #: 152 total cpu time spent up to now is 32.0 secs Computing kpt #: 153 total cpu time spent up to now is 32.2 secs Computing kpt #: 154 total cpu time spent up to now is 32.3 secs Computing kpt #: 155 total cpu time spent up to now is 32.5 secs Computing kpt #: 156 total cpu time spent up to now is 32.6 secs Computing kpt #: 157 total cpu time spent up to now is 32.8 secs Computing kpt #: 158 total cpu time spent up to now is 33.0 secs Computing kpt #: 159 total cpu time spent up to now is 33.1 secs Computing kpt #: 160 total cpu time spent up to now is 33.3 secs Computing kpt #: 161 total cpu time spent up to now is 33.5 secs Computing kpt #: 162 total cpu time spent up to now is 33.6 secs Computing kpt #: 163 total cpu time spent up to now is 33.8 secs Computing kpt #: 164 total cpu time spent up to now is 34.0 secs Computing kpt #: 165 total cpu time spent up to now is 34.1 secs Computing kpt #: 166 total cpu time spent up to now is 34.3 secs Computing kpt #: 167 total cpu time spent up to now is 34.5 secs Computing kpt #: 168 total cpu time spent up to now is 34.6 secs Computing kpt #: 169 total cpu time spent up to now is 34.8 secs Computing kpt #: 170 total cpu time spent up to now is 34.9 secs Computing kpt #: 171 total cpu time spent up to now is 35.1 secs Computing kpt #: 172 total cpu time spent up to now is 35.3 secs Computing kpt #: 173 total cpu time spent up to now is 35.4 secs Computing kpt #: 174 total cpu time spent up to now is 35.6 secs Computing kpt #: 175 total cpu time spent up to now is 35.7 secs Computing kpt #: 176 total cpu time spent up to now is 35.9 secs Computing kpt #: 177 total cpu time spent up to now is 36.1 secs Computing kpt #: 178 total cpu time spent up to now is 36.4 secs Computing kpt #: 179 total cpu time spent up to now is 36.6 secs Computing kpt #: 180 total cpu time spent up to now is 36.8 secs Computing kpt #: 181 total cpu time spent up to now is 37.1 secs Computing kpt #: 182 total cpu time spent up to now is 37.4 secs Computing kpt #: 183 total cpu time spent up to now is 37.7 secs Computing kpt #: 184 total cpu time spent up to now is 38.0 secs Computing kpt #: 185 total cpu time spent up to now is 38.2 secs Computing kpt #: 186 total cpu time spent up to now is 38.5 secs Computing kpt #: 187 total cpu time spent up to now is 38.8 secs Computing kpt #: 188 total cpu time spent up to now is 39.1 secs Computing kpt #: 189 total cpu time spent up to now is 39.3 secs Computing kpt #: 190 total cpu time spent up to now is 39.5 secs Computing kpt #: 191 total cpu time spent up to now is 39.7 secs Computing kpt #: 192 total cpu time spent up to now is 39.9 secs Computing kpt #: 193 total cpu time spent up to now is 40.1 secs Computing kpt #: 194 total cpu time spent up to now is 40.3 secs Computing kpt #: 195 total cpu time spent up to now is 40.4 secs Computing kpt #: 196 total cpu time spent up to now is 40.6 secs Computing kpt #: 197 total cpu time spent up to now is 40.8 secs Computing kpt #: 198 total cpu time spent up to now is 41.0 secs Computing kpt #: 199 total cpu time spent up to now is 41.1 secs Computing kpt #: 200 total cpu time spent up to now is 41.4 secs Computing kpt #: 201 total cpu time spent up to now is 41.5 secs Computing kpt #: 202 total cpu time spent up to now is 41.7 secs Computing kpt #: 203 total cpu time spent up to now is 41.9 secs Computing kpt #: 204 total cpu time spent up to now is 42.1 secs Computing kpt #: 205 total cpu time spent up to now is 42.3 secs Computing kpt #: 206 total cpu time spent up to now is 42.5 secs Computing kpt #: 207 total cpu time spent up to now is 42.7 secs Computing kpt #: 208 total cpu time spent up to now is 42.9 secs Computing kpt #: 209 total cpu time spent up to now is 43.1 secs Computing kpt #: 210 total cpu time spent up to now is 43.3 secs Computing kpt #: 211 total cpu time spent up to now is 43.5 secs Computing kpt #: 212 total cpu time spent up to now is 43.6 secs Computing kpt #: 213 total cpu time spent up to now is 43.8 secs Computing kpt #: 214 total cpu time spent up to now is 43.9 secs Computing kpt #: 215 total cpu time spent up to now is 44.1 secs Computing kpt #: 216 total cpu time spent up to now is 44.2 secs Computing kpt #: 217 total cpu time spent up to now is 44.4 secs Computing kpt #: 218 total cpu time spent up to now is 44.5 secs Computing kpt #: 219 total cpu time spent up to now is 44.7 secs Computing kpt #: 220 total cpu time spent up to now is 44.8 secs Computing kpt #: 221 total cpu time spent up to now is 45.0 secs Computing kpt #: 222 total cpu time spent up to now is 45.1 secs Computing kpt #: 223 total cpu time spent up to now is 45.3 secs Computing kpt #: 224 total cpu time spent up to now is 45.5 secs Computing kpt #: 225 total cpu time spent up to now is 45.6 secs Computing kpt #: 226 total cpu time spent up to now is 45.8 secs Computing kpt #: 227 total cpu time spent up to now is 46.0 secs Computing kpt #: 228 total cpu time spent up to now is 46.2 secs Computing kpt #: 229 total cpu time spent up to now is 46.5 secs Computing kpt #: 230 total cpu time spent up to now is 46.7 secs Computing kpt #: 231 total cpu time spent up to now is 47.0 secs Computing kpt #: 232 total cpu time spent up to now is 47.1 secs Computing kpt #: 233 total cpu time spent up to now is 47.3 secs Computing kpt #: 234 total cpu time spent up to now is 47.5 secs Computing kpt #: 235 total cpu time spent up to now is 47.6 secs Computing kpt #: 236 total cpu time spent up to now is 47.8 secs Computing kpt #: 237 total cpu time spent up to now is 48.0 secs Computing kpt #: 238 total cpu time spent up to now is 48.1 secs Computing kpt #: 239 total cpu time spent up to now is 48.3 secs Computing kpt #: 240 total cpu time spent up to now is 48.4 secs Computing kpt #: 241 total cpu time spent up to now is 48.6 secs Computing kpt #: 242 total cpu time spent up to now is 48.7 secs Computing kpt #: 243 total cpu time spent up to now is 48.9 secs Computing kpt #: 244 total cpu time spent up to now is 49.1 secs Computing kpt #: 245 total cpu time spent up to now is 49.2 secs Computing kpt #: 246 total cpu time spent up to now is 49.4 secs Computing kpt #: 247 total cpu time spent up to now is 49.5 secs Computing kpt #: 248 total cpu time spent up to now is 49.7 secs Computing kpt #: 249 total cpu time spent up to now is 49.8 secs Computing kpt #: 250 total cpu time spent up to now is 50.0 secs Computing kpt #: 251 total cpu time spent up to now is 50.2 secs Computing kpt #: 252 total cpu time spent up to now is 50.3 secs Computing kpt #: 253 total cpu time spent up to now is 50.5 secs Computing kpt #: 254 total cpu time spent up to now is 50.7 secs Computing kpt #: 255 total cpu time spent up to now is 50.8 secs Computing kpt #: 256 total cpu time spent up to now is 51.0 secs Computing kpt #: 257 total cpu time spent up to now is 51.2 secs Computing kpt #: 258 total cpu time spent up to now is 51.4 secs Computing kpt #: 259 total cpu time spent up to now is 51.6 secs Computing kpt #: 260 total cpu time spent up to now is 51.8 secs Computing kpt #: 261 total cpu time spent up to now is 52.1 secs Computing kpt #: 262 total cpu time spent up to now is 52.3 secs Computing kpt #: 263 total cpu time spent up to now is 52.6 secs Computing kpt #: 264 total cpu time spent up to now is 52.7 secs Computing kpt #: 265 total cpu time spent up to now is 52.9 secs Computing kpt #: 266 total cpu time spent up to now is 53.1 secs Computing kpt #: 267 total cpu time spent up to now is 53.3 secs Computing kpt #: 268 total cpu time spent up to now is 53.4 secs Computing kpt #: 269 total cpu time spent up to now is 53.6 secs Computing kpt #: 270 total cpu time spent up to now is 53.8 secs Computing kpt #: 271 total cpu time spent up to now is 53.9 secs Computing kpt #: 272 total cpu time spent up to now is 54.1 secs Computing kpt #: 273 total cpu time spent up to now is 54.3 secs Computing kpt #: 274 total cpu time spent up to now is 54.4 secs Computing kpt #: 275 total cpu time spent up to now is 54.6 secs Computing kpt #: 276 total cpu time spent up to now is 54.8 secs Computing kpt #: 277 total cpu time spent up to now is 55.0 secs Computing kpt #: 278 total cpu time spent up to now is 55.1 secs Computing kpt #: 279 total cpu time spent up to now is 55.3 secs Computing kpt #: 280 total cpu time spent up to now is 55.5 secs Computing kpt #: 281 total cpu time spent up to now is 55.7 secs Computing kpt #: 282 total cpu time spent up to now is 55.8 secs Computing kpt #: 283 total cpu time spent up to now is 56.0 secs Computing kpt #: 284 total cpu time spent up to now is 56.2 secs Computing kpt #: 285 total cpu time spent up to now is 56.4 secs Computing kpt #: 286 total cpu time spent up to now is 56.6 secs Computing kpt #: 287 total cpu time spent up to now is 56.8 secs Computing kpt #: 288 total cpu time spent up to now is 57.0 secs Computing kpt #: 289 total cpu time spent up to now is 57.3 secs Computing kpt #: 290 total cpu time spent up to now is 57.5 secs Computing kpt #: 291 total cpu time spent up to now is 57.7 secs Computing kpt #: 292 total cpu time spent up to now is 58.1 secs Computing kpt #: 293 total cpu time spent up to now is 58.4 secs Computing kpt #: 294 total cpu time spent up to now is 58.6 secs Computing kpt #: 295 total cpu time spent up to now is 58.8 secs Computing kpt #: 296 total cpu time spent up to now is 59.0 secs Computing kpt #: 297 total cpu time spent up to now is 59.3 secs Computing kpt #: 298 total cpu time spent up to now is 59.5 secs Computing kpt #: 299 total cpu time spent up to now is 59.7 secs Computing kpt #: 300 total cpu time spent up to now is 59.9 secs Computing kpt #: 301 total cpu time spent up to now is 60.2 secs Computing kpt #: 302 total cpu time spent up to now is 60.4 secs Computing kpt #: 303 total cpu time spent up to now is 60.7 secs Computing kpt #: 304 total cpu time spent up to now is 60.9 secs Computing kpt #: 305 total cpu time spent up to now is 61.2 secs Computing kpt #: 306 total cpu time spent up to now is 61.5 secs Computing kpt #: 307 total cpu time spent up to now is 61.7 secs Computing kpt #: 308 total cpu time spent up to now is 62.0 secs Computing kpt #: 309 total cpu time spent up to now is 62.2 secs Computing kpt #: 310 total cpu time spent up to now is 62.4 secs Computing kpt #: 311 total cpu time spent up to now is 62.5 secs Computing kpt #: 312 total cpu time spent up to now is 62.7 secs Computing kpt #: 313 total cpu time spent up to now is 62.9 secs Computing kpt #: 314 total cpu time spent up to now is 63.2 secs Computing kpt #: 315 total cpu time spent up to now is 63.4 secs Computing kpt #: 316 total cpu time spent up to now is 63.6 secs Computing kpt #: 317 total cpu time spent up to now is 63.9 secs Computing kpt #: 318 total cpu time spent up to now is 64.2 secs Computing kpt #: 319 total cpu time spent up to now is 64.5 secs Computing kpt #: 320 total cpu time spent up to now is 64.8 secs Computing kpt #: 321 total cpu time spent up to now is 65.1 secs Computing kpt #: 322 total cpu time spent up to now is 65.3 secs Computing kpt #: 323 total cpu time spent up to now is 65.6 secs Computing kpt #: 324 total cpu time spent up to now is 65.8 secs Computing kpt #: 325 total cpu time spent up to now is 66.1 secs Computing kpt #: 326 total cpu time spent up to now is 66.4 secs Computing kpt #: 327 total cpu time spent up to now is 66.6 secs Computing kpt #: 328 total cpu time spent up to now is 66.9 secs Computing kpt #: 329 total cpu time spent up to now is 67.2 secs Computing kpt #: 330 total cpu time spent up to now is 67.4 secs Computing kpt #: 331 total cpu time spent up to now is 67.6 secs Computing kpt #: 332 total cpu time spent up to now is 67.9 secs Computing kpt #: 333 total cpu time spent up to now is 68.1 secs ethr = 6.25E-08, avg # of iterations = 25.5 total cpu time spent up to now is 68.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3671 PWs) bands (ev): -5.7531 -5.7531 -4.3281 -4.3281 1.4468 1.4468 3.7804 3.7804 4.0777 4.0777 6.1103 6.1103 7.0010 7.0010 7.0182 7.0182 7.1510 7.1510 7.3025 7.3025 7.3038 7.3038 10.2581 10.2581 k = 0.0109 0.0063-0.0000 ( 3665 PWs) bands (ev): -5.7519 -5.7519 -4.3279 -4.3279 1.4483 1.4483 3.7794 3.7794 4.0765 4.0765 6.1041 6.1041 6.9815 6.9815 7.0033 7.0033 7.1643 7.1643 7.2739 7.2739 7.3512 7.3512 10.2524 10.2524 k = 0.0217 0.0126-0.0000 ( 3671 PWs) bands (ev): -5.7483 -5.7483 -4.3272 -4.3272 1.4530 1.4530 3.7761 3.7761 4.0730 4.0730 6.0854 6.0854 6.9289 6.9289 6.9720 6.9720 7.1843 7.1843 7.2737 7.2737 7.4087 7.4087 10.2354 10.2354 k = 0.0326 0.0188-0.0000 ( 3675 PWs) bands (ev): -5.7423 -5.7423 -4.3260 -4.3260 1.4608 1.4608 3.7704 3.7704 4.0676 4.0676 6.0539 6.0539 6.8547 6.8547 6.9382 6.9382 7.1894 7.1894 7.3056 7.3056 7.4690 7.4690 10.2078 10.2078 k = 0.0435 0.0251-0.0000 ( 3675 PWs) bands (ev): -5.7340 -5.7340 -4.3244 -4.3244 1.4716 1.4716 3.7617 3.7617 4.0610 4.0610 6.0094 6.0094 6.7686 6.7686 6.9064 6.9064 7.1850 7.1850 7.3541 7.3541 7.5288 7.5288 10.1714 10.1714 k = 0.0543 0.0314-0.0000 ( 3671 PWs) bands (ev): -5.7233 -5.7233 -4.3224 -4.3224 1.4856 1.4856 3.7497 3.7497 4.0541 4.0541 5.9518 5.9518 6.6761 6.6761 6.8780 6.8780 7.1770 7.1770 7.4081 7.4081 7.5867 7.5867 10.1297 10.1297 k = 0.0652 0.0377-0.0000 ( 3663 PWs) bands (ev): -5.7102 -5.7102 -4.3199 -4.3199 1.5026 1.5026 3.7338 3.7338 4.0477 4.0477 5.8812 5.8812 6.5808 6.5808 6.8526 6.8526 7.1670 7.1670 7.4634 7.4634 7.6424 7.6424 10.0864 10.0864 k = 0.0761 0.0439-0.0000 ( 3657 PWs) bands (ev): -5.6949 -5.6949 -4.3170 -4.3170 1.5226 1.5226 3.7137 3.7137 4.0426 4.0426 5.7980 5.7980 6.4852 6.4852 6.8291 6.8291 7.1551 7.1551 7.5183 7.5183 7.6960 7.6960 10.0450 10.0450 k = 0.0870 0.0502-0.0000 ( 3653 PWs) bands (ev): -5.6772 -5.6772 -4.3136 -4.3136 1.5456 1.5456 3.6893 3.6893 4.0393 4.0393 5.7028 5.7028 6.3913 6.3913 6.8059 6.8059 7.1416 7.1416 7.5717 7.5717 7.7476 7.7476 10.0081 10.0081 k = 0.0978 0.0565-0.0000 ( 3651 PWs) bands (ev): -5.6573 -5.6573 -4.3099 -4.3099 1.5715 1.5715 3.6608 3.6608 4.0380 4.0380 5.5968 5.5968 6.3000 6.3000 6.7815 6.7815 7.1265 7.1265 7.6232 7.6232 7.7975 7.7975 9.9777 9.9777 k = 0.1087 0.0628-0.0000 ( 3653 PWs) bands (ev): -5.6352 -5.6352 -4.3058 -4.3058 1.6003 1.6003 3.6285 3.6285 4.0389 4.0389 5.4812 5.4812 6.2122 6.2122 6.7544 6.7544 7.1099 7.1099 7.6726 7.6726 7.8458 7.8458 9.9551 9.9551 k = 0.1196 0.0690-0.0000 ( 3649 PWs) bands (ev): -5.6109 -5.6109 -4.3014 -4.3014 1.6320 1.6320 3.5930 3.5930 4.0417 4.0417 5.3574 5.3574 6.1282 6.1282 6.7232 6.7232 7.0920 7.0920 7.7200 7.7200 7.8924 7.8924 9.9413 9.9413 k = 0.1304 0.0753-0.0000 ( 3645 PWs) bands (ev): -5.5846 -5.5846 -4.2966 -4.2966 1.6664 1.6664 3.5549 3.5549 4.0462 4.0462 5.2271 5.2271 6.0478 6.0478 6.6867 6.6867 7.0730 7.0730 7.7655 7.7655 7.9371 7.9371 9.9368 9.9368 k = 0.1413 0.0816-0.0000 ( 3655 PWs) bands (ev): -5.5562 -5.5562 -4.2916 -4.2916 1.7036 1.7036 3.5147 3.5147 4.0521 4.0521 5.0916 5.0916 5.9710 5.9710 6.6444 6.6444 7.0532 7.0532 7.8093 7.8093 7.9798 7.9798 9.9416 9.9416 k = 0.1522 0.0879-0.0000 ( 3655 PWs) bands (ev): -5.5258 -5.5258 -4.2862 -4.2862 1.7433 1.7433 3.4730 3.4730 4.0590 4.0590 4.9524 4.9524 5.8976 5.8976 6.5956 6.5956 7.0328 7.0328 7.8519 7.8519 8.0202 8.0202 9.9556 9.9556 k = 0.1630 0.0941-0.0000 ( 3653 PWs) bands (ev): -5.4935 -5.4935 -4.2806 -4.2806 1.7855 1.7855 3.4303 3.4303 4.0666 4.0666 4.8108 4.8108 5.8274 5.8274 6.5403 6.5403 7.0121 7.0121 7.8933 7.8933 8.0582 8.0582 9.9783 9.9783 k = 0.1739 0.1004-0.0000 ( 3649 PWs) bands (ev): -5.4593 -5.4593 -4.2748 -4.2748 1.8301 1.8301 3.3870 3.3870 4.0746 4.0746 4.6681 4.6681 5.7603 5.7603 6.4788 6.4788 6.9911 6.9911 7.9337 7.9337 8.0938 8.0938 10.0089 10.0089 k = 0.1848 0.1067-0.0000 ( 3649 PWs) bands (ev): -5.4234 -5.4234 -4.2689 -4.2689 1.8769 1.8769 3.3434 3.3434 4.0825 4.0825 4.5254 4.5254 5.6960 5.6960 6.4114 6.4114 6.9701 6.9701 7.9732 7.9732 8.1270 8.1270 10.0466 10.0466 k = 0.1957 0.1130-0.0000 ( 3651 PWs) bands (ev): -5.3859 -5.3859 -4.2627 -4.2627 1.9258 1.9258 3.2995 3.2995 4.0893 4.0893 4.3843 4.3843 5.6347 5.6347 6.3387 6.3387 6.9491 6.9491 8.0116 8.0116 8.1582 8.1582 10.0901 10.0901 k = 0.2065 0.1192-0.0000 ( 3653 PWs) bands (ev): -5.3468 -5.3468 -4.2565 -4.2565 1.9766 1.9766 3.2557 3.2557 4.0922 4.0922 4.2487 4.2487 5.5760 5.5760 6.2617 6.2617 6.9282 6.9282 8.0487 8.0487 8.1878 8.1878 10.1382 10.1382 k = 0.2174 0.1255-0.0000 ( 3649 PWs) bands (ev): -5.3062 -5.3062 -4.2502 -4.2502 2.0289 2.0289 3.2118 3.2118 4.0637 4.0637 4.1466 4.1466 5.5200 5.5200 6.1809 6.1809 6.9075 6.9075 8.0839 8.0839 8.2166 8.2166 10.1895 10.1895 k = 0.2283 0.1318-0.0000 ( 3641 PWs) bands (ev): -5.2643 -5.2643 -4.2439 -4.2439 2.0826 2.0826 3.1675 3.1675 3.9535 3.9535 4.1295 4.1295 5.4664 5.4664 6.0975 6.0975 6.8871 6.8871 8.1166 8.1166 8.2454 8.2454 10.2424 10.2424 k = 0.2391 0.1381-0.0000 ( 3651 PWs) bands (ev): -5.2212 -5.2212 -4.2376 -4.2376 2.1370 2.1370 3.1226 3.1226 3.8283 3.8283 4.1318 4.1318 5.4150 5.4150 6.0123 6.0123 6.8669 6.8669 8.1461 8.1461 8.2752 8.2752 10.2953 10.2953 k = 0.2500 0.1443-0.0000 ( 3655 PWs) bands (ev): -5.1770 -5.1770 -4.2314 -4.2314 2.1917 2.1917 3.0764 3.0764 3.7073 3.7073 4.1358 4.1358 5.3655 5.3655 5.9264 5.9264 6.8472 6.8472 8.1718 8.1718 8.3067 8.3067 10.3468 10.3468 k = 0.2609 0.1506-0.0000 ( 3641 PWs) bands (ev): -5.1319 -5.1319 -4.2253 -4.2253 2.2458 2.2458 3.0282 3.0282 3.5944 3.5944 4.1394 4.1394 5.3175 5.3175 5.8408 5.8408 6.8279 6.8279 8.1936 8.1936 8.3404 8.3404 10.3953 10.3953 k = 0.2717 0.1569-0.0000 ( 3633 PWs) bands (ev): -5.0860 -5.0860 -4.2194 -4.2194 2.2976 2.2976 2.9773 2.9773 3.4924 3.4924 4.1421 4.1421 5.2702 5.2702 5.7569 5.7569 6.8090 6.8090 8.2119 8.2119 8.3758 8.3758 10.4394 10.4394 k = 0.2826 0.1632-0.0000 ( 3630 PWs) bands (ev): -5.0396 -5.0396 -4.2136 -4.2136 2.3449 2.3449 2.9243 2.9243 3.4038 3.4038 4.1436 4.1436 5.2227 5.2227 5.6760 5.6760 6.7908 6.7908 8.2272 8.2272 8.4126 8.4126 10.4775 10.4775 k = 0.2935 0.1694-0.0000 ( 3634 PWs) bands (ev): -4.9927 -4.9927 -4.2082 -4.2082 2.3832 2.3832 2.8723 2.8723 3.3301 3.3301 4.1438 4.1438 5.1738 5.1738 5.6000 5.6000 6.7731 6.7731 8.2404 8.2404 8.4501 8.4501 10.5076 10.5076 k = 0.3043 0.1757-0.0000 ( 3624 PWs) bands (ev): -4.9455 -4.9455 -4.2030 -4.2030 2.4048 2.4048 2.8290 2.8290 3.2717 3.2717 4.1426 4.1426 5.1221 5.1221 5.5304 5.5304 6.7561 6.7561 8.2519 8.2519 8.4876 8.4876 10.5276 10.5276 k = 0.3152 0.1820-0.0000 ( 3616 PWs) bands (ev): -4.8983 -4.8983 -4.1982 -4.1982 2.4000 2.4000 2.8051 2.8051 3.2274 3.2274 4.1401 4.1401 5.0662 5.0662 5.4690 5.4690 6.7399 6.7399 8.2622 8.2622 8.5246 8.5246 10.5353 10.5353 k = 0.3261 0.1883-0.0000 ( 3612 PWs) bands (ev): -4.8513 -4.8513 -4.1939 -4.1939 2.3645 2.3645 2.8064 2.8064 3.1961 3.1961 4.1364 4.1364 5.0055 5.0055 5.4165 5.4165 6.7243 6.7243 8.2717 8.2717 8.5604 8.5604 10.5296 10.5296 k = 0.3370 0.1945-0.0000 ( 3610 PWs) bands (ev): -4.8047 -4.8047 -4.1901 -4.1901 2.3050 2.3050 2.8272 2.8272 3.1766 3.1766 4.1315 4.1315 4.9399 4.9399 5.3732 5.3732 6.7096 6.7096 8.2805 8.2805 8.5946 8.5946 10.5110 10.5110 k = 0.3478 0.2008-0.0000 ( 3614 PWs) bands (ev): -4.7587 -4.7587 -4.1868 -4.1868 2.2321 2.2321 2.8572 2.8572 3.1688 3.1688 4.1257 4.1257 4.8704 4.8704 5.3383 5.3383 6.6957 6.6957 8.2889 8.2889 8.6265 8.6265 10.4817 10.4817 k = 0.3587 0.2071-0.0000 ( 3612 PWs) bands (ev): -4.7135 -4.7135 -4.1842 -4.1842 2.1533 2.1533 2.8881 2.8881 3.1733 3.1733 4.1190 4.1190 4.7982 4.7982 5.3106 5.3106 6.6826 6.6826 8.2970 8.2970 8.6556 8.6556 10.4450 10.4450 k = 0.3696 0.2134-0.0000 ( 3604 PWs) bands (ev): -4.6693 -4.6693 -4.1823 -4.1823 2.0734 2.0734 2.9147 2.9147 3.1907 3.1907 4.1117 4.1117 4.7247 4.7247 5.2887 5.2887 6.6704 6.6704 8.3048 8.3048 8.6813 8.6813 10.4041 10.4041 k = 0.3804 0.2196-0.0000 ( 3606 PWs) bands (ev): -4.6265 -4.6265 -4.1811 -4.1811 1.9950 1.9950 2.9349 2.9349 3.2200 3.2200 4.1040 4.1040 4.6509 4.6509 5.2716 5.2716 6.6591 6.6591 8.3124 8.3124 8.7032 8.7032 10.3622 10.3622 k = 0.3913 0.2259-0.0000 ( 3614 PWs) bands (ev): -4.5853 -4.5853 -4.1809 -4.1809 1.9201 1.9201 2.9492 2.9492 3.2588 3.2588 4.0961 4.0961 4.5780 4.5780 5.2583 5.2583 6.6488 6.6488 8.3197 8.3197 8.7209 8.7209 10.3219 10.3219 k = 0.4022 0.2322-0.0000 ( 3608 PWs) bands (ev): -4.5458 -4.5458 -4.1816 -4.1816 1.8497 1.8497 2.9595 2.9595 3.3039 3.3039 4.0881 4.0881 4.5067 4.5067 5.2480 5.2480 6.6393 6.6393 8.3267 8.3267 8.7342 8.7342 10.2851 10.2851 k = 0.4130 0.2385-0.0000 ( 3610 PWs) bands (ev): -4.5084 -4.5084 -4.1833 -4.1833 1.7848 1.7848 2.9673 2.9673 3.3525 3.3525 4.0802 4.0802 4.4378 4.4378 5.2400 5.2400 6.6309 6.6309 8.3333 8.3333 8.7432 8.7432 10.2533 10.2533 k = 0.4239 0.2447-0.0000 ( 3620 PWs) bands (ev): -4.4733 -4.4733 -4.1861 -4.1861 1.7261 1.7261 2.9737 2.9737 3.4025 3.4025 4.0725 4.0725 4.3719 4.3719 5.2340 5.2340 6.6234 6.6234 8.3394 8.3394 8.7483 8.7483 10.2270 10.2270 k = 0.4348 0.2510-0.0000 ( 3612 PWs) bands (ev): -4.4407 -4.4407 -4.1899 -4.1899 1.6743 1.6743 2.9792 2.9792 3.4522 3.4522 4.0650 4.0650 4.3098 4.3098 5.2295 5.2295 6.6168 6.6168 8.3449 8.3449 8.7500 8.7500 10.2065 10.2065 k = 0.4457 0.2573-0.0000 ( 3616 PWs) bands (ev): -4.4110 -4.4110 -4.1949 -4.1949 1.6296 1.6296 2.9840 2.9840 3.5003 3.5003 4.0576 4.0576 4.2526 4.2526 5.2261 5.2261 6.6113 6.6113 8.3497 8.3497 8.7491 8.7491 10.1913 10.1913 k = 0.4565 0.2636-0.0000 ( 3616 PWs) bands (ev): -4.3845 -4.3845 -4.2007 -4.2007 1.5926 1.5926 2.9883 2.9883 3.5454 3.5454 4.0501 4.0501 4.2016 4.2016 5.2237 5.2237 6.6068 6.6068 8.3538 8.3538 8.7467 8.7467 10.1807 10.1807 k = 0.4674 0.2698-0.0000 ( 3612 PWs) bands (ev): -4.3619 -4.3619 -4.2071 -4.2071 1.5634 1.5634 2.9918 2.9918 3.5857 3.5857 4.0420 4.0420 4.1590 4.1590 5.2221 5.2221 6.6032 6.6032 8.3571 8.3571 8.7435 8.7435 10.1738 10.1738 k = 0.4783 0.2761-0.0000 ( 3610 PWs) bands (ev): -4.3439 -4.3439 -4.2133 -4.2133 1.5425 1.5425 2.9944 2.9944 3.6187 3.6187 4.0329 4.0329 4.1277 4.1277 5.2210 5.2210 6.6007 6.6007 8.3594 8.3594 8.7406 8.7406 10.1698 10.1698 k = 0.4891 0.2824-0.0000 ( 3606 PWs) bands (ev): -4.3319 -4.3319 -4.2182 -4.2182 1.5298 1.5298 2.9961 2.9961 3.6409 3.6409 4.0245 4.0245 4.1095 4.1095 5.2204 5.2204 6.5992 6.5992 8.3609 8.3609 8.7386 8.7386 10.1677 10.1677 k = 0.5000 0.2887-0.0000 ( 3602 PWs) bands (ev): -4.3277 -4.3277 -4.2201 -4.2201 1.5256 1.5256 2.9967 2.9967 3.6489 3.6489 4.0208 4.0208 4.1037 4.1037 5.2202 5.2202 6.5987 6.5987 8.3613 8.3613 8.7378 8.7378 10.1670 10.1670 k = 0.5000 0.2887-0.0000 ( 3602 PWs) bands (ev): -4.3277 -4.3277 -4.2201 -4.2201 1.5256 1.5256 2.9967 2.9967 3.6489 3.6489 4.0208 4.0208 4.1037 4.1037 5.2202 5.2202 6.5987 6.5987 8.3613 8.3613 8.7378 8.7378 10.1670 10.1670 k = 0.4938 0.2994-0.0000 ( 3606 PWs) bands (ev): -4.3271 -4.3271 -4.2199 -4.2199 1.5270 1.5270 2.9955 2.9955 3.6493 3.6493 4.0126 4.0126 4.1127 4.1127 5.2070 5.2070 6.6104 6.6104 8.3614 8.3614 8.7368 8.7368 10.1674 10.1674 k = 0.4877 0.3101-0.0000 ( 3604 PWs) bands (ev): -4.3255 -4.3255 -4.2194 -4.2194 1.5312 1.5312 2.9920 2.9920 3.6505 3.6505 3.9945 3.9945 4.1330 4.1330 5.1689 5.1689 6.6439 6.6439 8.3615 8.3615 8.7337 8.7337 10.1685 10.1685 k = 0.4815 0.3208-0.0000 ( 3604 PWs) bands (ev): -4.3228 -4.3228 -4.2186 -4.2186 1.5382 1.5382 2.9863 2.9863 3.6523 3.6523 3.9740 3.9740 4.1572 4.1572 5.1098 5.1098 6.6957 6.6957 8.3618 8.3618 8.7286 8.7286 10.1702 10.1702 k = 0.4753 0.3314-0.0000 ( 3604 PWs) bands (ev): -4.3190 -4.3190 -4.2175 -4.2175 1.5480 1.5480 2.9783 2.9783 3.6547 3.6547 3.9541 3.9541 4.1816 4.1816 5.0349 5.0349 6.7610 6.7610 8.3623 8.3623 8.7216 8.7216 10.1725 10.1725 k = 0.4691 0.3421-0.0000 ( 3600 PWs) bands (ev): -4.3142 -4.3142 -4.2160 -4.2160 1.5606 1.5606 2.9681 2.9681 3.6573 3.6573 3.9362 3.9362 4.2044 4.2044 4.9490 4.9490 6.8354 6.8354 8.3632 8.3632 8.7128 8.7128 10.1752 10.1752 k = 0.4630 0.3528-0.0000 ( 3606 PWs) bands (ev): -4.3084 -4.3084 -4.2143 -4.2143 1.5759 1.5759 2.9558 2.9558 3.6599 3.6599 3.9212 3.9212 4.2236 4.2236 4.8572 4.8572 6.9153 6.9153 8.3647 8.3647 8.7025 8.7025 10.1783 10.1783 k = 0.4568 0.3635-0.0000 ( 3614 PWs) bands (ev): -4.3017 -4.3017 -4.2123 -4.2123 1.5939 1.5939 2.9414 2.9414 3.6619 3.6619 3.9095 3.9095 4.2368 4.2368 4.7645 4.7645 6.9977 6.9977 8.3670 8.3670 8.6907 8.6907 10.1814 10.1814 k = 0.4506 0.3742-0.0000 ( 3614 PWs) bands (ev): -4.2942 -4.2942 -4.2100 -4.2100 1.6145 1.6145 2.9253 2.9253 3.6628 3.6628 3.9014 3.9014 4.2401 4.2401 4.6768 4.6768 7.0804 7.0804 8.3702 8.3702 8.6780 8.6780 10.1844 10.1844 k = 0.4444 0.3849-0.0000 ( 3620 PWs) bands (ev): -4.2859 -4.2859 -4.2075 -4.2075 1.6378 1.6378 2.9074 2.9074 3.6619 3.6619 3.8970 3.8970 4.2276 4.2276 4.6021 4.6021 7.1615 7.1615 8.3745 8.3745 8.6645 8.6645 10.1870 10.1870 k = 0.4383 0.3956-0.0000 ( 3620 PWs) bands (ev): -4.2769 -4.2769 -4.2047 -4.2047 1.6637 1.6637 2.8881 2.8881 3.6581 3.6581 3.8961 3.8961 4.1938 4.1938 4.5482 4.5482 7.2397 7.2397 8.3801 8.3801 8.6509 8.6509 10.1885 10.1885 k = 0.4321 0.4063-0.0000 ( 3624 PWs) bands (ev): -4.2674 -4.2674 -4.2017 -4.2017 1.6921 1.6921 2.8677 2.8677 3.6497 3.6497 3.8983 3.8983 4.1395 4.1395 4.5169 4.5169 7.3139 7.3139 8.3872 8.3872 8.6376 8.6376 10.1855 10.1855 k = 0.4259 0.4170-0.0000 ( 3620 PWs) bands (ev): -4.2573 -4.2573 -4.1985 -4.1985 1.7229 1.7229 2.8462 2.8462 3.6341 3.6341 3.9027 3.9027 4.0748 4.0748 4.5020 4.5020 7.3829 7.3829 8.3957 8.3957 8.6253 8.6253 10.1294 10.1294 k = 0.4198 0.4277-0.0000 ( 3624 PWs) bands (ev): -4.2470 -4.2470 -4.1950 -4.1950 1.7560 1.7560 2.8241 2.8241 3.6072 3.6072 3.9077 3.9077 4.0135 4.0135 4.4961 4.4961 7.4460 7.4460 8.4057 8.4057 8.6146 8.6146 10.0609 10.0609 k = 0.4136 0.4384-0.0000 ( 3620 PWs) bands (ev): -4.2364 -4.2364 -4.1915 -4.1915 1.7914 1.7914 2.8014 2.8014 3.5648 3.5648 3.9083 3.9083 3.9700 3.9700 4.4939 4.4939 7.5025 7.5025 8.4172 8.4172 8.6064 8.6064 9.9972 9.9972 k = 0.4074 0.4491-0.0000 ( 3620 PWs) bands (ev): -4.2258 -4.2258 -4.1877 -4.1877 1.8290 1.8290 2.7785 2.7785 3.5055 3.5055 3.8969 3.8969 3.9566 3.9566 4.4926 4.4926 7.5517 7.5517 8.4299 8.4299 8.6013 8.6013 9.9389 9.9389 k = 0.4012 0.4597-0.0000 ( 3624 PWs) bands (ev): -4.2154 -4.2154 -4.1838 -4.1838 1.8686 1.8686 2.7554 2.7554 3.4326 3.4326 3.8834 3.8834 3.9618 3.9618 4.4907 4.4907 7.5933 7.5933 8.4435 8.4435 8.5999 8.5999 9.8865 9.8865 k = 0.3951 0.4704-0.0000 ( 3620 PWs) bands (ev): -4.2053 -4.2053 -4.1797 -4.1797 1.9101 1.9101 2.7323 2.7323 3.3516 3.3516 3.8768 3.8768 3.9723 3.9723 4.4876 4.4876 7.6272 7.6272 8.4580 8.4580 8.6026 8.6026 9.8403 9.8403 k = 0.3889 0.4811-0.0000 ( 3622 PWs) bands (ev): -4.1958 -4.1958 -4.1753 -4.1753 1.9532 1.9532 2.7089 2.7089 3.2675 3.2675 3.8767 3.8767 3.9841 3.9841 4.4830 4.4830 7.6534 7.6534 8.4729 8.4729 8.6093 8.6093 9.8006 9.8007 k = 0.3827 0.4918-0.0000 ( 3620 PWs) bands (ev): -4.1873 -4.1873 -4.1705 -4.1705 1.9978 1.9978 2.6852 2.6852 3.1842 3.1842 3.8813 3.8813 3.9960 3.9960 4.4768 4.4768 7.6726 7.6726 8.4881 8.4881 8.6194 8.6194 9.7679 9.7679 k = 0.3765 0.5025-0.0000 ( 3626 PWs) bands (ev): -4.1800 -4.1800 -4.1652 -4.1652 2.0436 2.0436 2.6607 2.6607 3.1045 3.1045 3.8891 3.8891 4.0073 4.0073 4.4692 4.4692 7.6856 7.6856 8.5032 8.5032 8.6322 8.6322 9.7426 9.7426 k = 0.3704 0.5132-0.0000 ( 3618 PWs) bands (ev): -4.1740 -4.1740 -4.1596 -4.1596 2.0902 2.0902 2.6348 2.6348 3.0310 3.0310 3.8989 3.8989 4.0175 4.0175 4.4605 4.4605 7.6933 7.6933 8.5180 8.5180 8.6466 8.6466 9.7251 9.7251 k = 0.3642 0.5239-0.0000 ( 3622 PWs) bands (ev): -4.1691 -4.1691 -4.1541 -4.1541 2.1371 2.1371 2.6068 2.6068 2.9661 2.9661 3.9098 3.9098 4.0264 4.0264 4.4512 4.4512 7.6970 7.6970 8.5320 8.5320 8.6613 8.6613 9.7159 9.7159 k = 0.3580 0.5346-0.0000 ( 3620 PWs) bands (ev): -4.1651 -4.1651 -4.1492 -4.1492 2.1833 2.1833 2.5760 2.5760 2.9119 2.9119 3.9210 3.9210 4.0336 4.0336 4.4418 4.4418 7.6979 7.6979 8.5446 8.5446 8.6751 8.6751 9.7153 9.7153 k = 0.3519 0.5453-0.0000 ( 3618 PWs) bands (ev): -4.1617 -4.1617 -4.1453 -4.1453 2.2276 2.2276 2.5430 2.5430 2.8699 2.8699 3.9314 3.9314 4.0392 4.0392 4.4330 4.4330 7.6971 7.6971 8.5552 8.5552 8.6870 8.6870 9.7235 9.7235 k = 0.3457 0.5560-0.0000 ( 3612 PWs) bands (ev): -4.1589 -4.1589 -4.1426 -4.1426 2.2674 2.2674 2.5103 2.5103 2.8406 2.8406 3.9400 3.9400 4.0432 4.0432 4.4256 4.4256 7.6956 7.6956 8.5633 8.5633 8.6962 8.6962 9.7407 9.7407 k = 0.3395 0.5667-0.0000 ( 3616 PWs) bands (ev): -4.1569 -4.1569 -4.1412 -4.1412 2.2975 2.2975 2.4839 2.4839 2.8235 2.8235 3.9458 3.9458 4.0457 4.0457 4.4204 4.4204 7.6943 7.6943 8.5684 8.5684 8.7019 8.7019 9.7667 9.7667 k = 0.3333 0.5774-0.0000 ( 3624 PWs) bands (ev): -4.1560 -4.1560 -4.1408 -4.1408 2.3091 2.3091 2.4733 2.4733 2.8180 2.8180 3.9479 3.9479 4.0465 4.0465 4.4184 4.4184 7.6937 7.6937 8.5701 8.5701 8.7039 8.7039 9.8002 9.8017 k = 0.3333 0.5774-0.0000 ( 3624 PWs) bands (ev): -4.1560 -4.1560 -4.1408 -4.1408 2.3091 2.3091 2.4733 2.4733 2.8180 2.8180 3.9479 3.9479 4.0465 4.0465 4.4184 4.4184 7.6937 7.6937 8.5701 8.5701 8.7039 8.7039 9.8004 9.8005 k = 0.3270 0.5665-0.0000 ( 3614 PWs) bands (ev): -4.1573 -4.1573 -4.1409 -4.1409 2.2985 2.2985 2.4830 2.4830 2.8236 2.8236 3.9456 3.9456 4.0455 4.0455 4.4208 4.4208 7.6944 7.6944 8.5682 8.5682 8.7019 8.7019 9.7634 9.7634 k = 0.3208 0.5556-0.0000 ( 3614 PWs) bands (ev): -4.1614 -4.1614 -4.1407 -4.1407 2.2751 2.2751 2.5043 2.5043 2.8399 2.8399 3.9385 3.9385 4.0423 4.0423 4.4284 4.4284 7.6964 7.6964 8.5625 8.5625 8.6963 8.6963 9.7294 9.7294 k = 0.3145 0.5447-0.0000 ( 3606 PWs) bands (ev): -4.1688 -4.1688 -4.1401 -4.1401 2.2487 2.2487 2.5279 2.5279 2.8663 2.8663 3.9267 3.9267 4.0366 4.0366 4.4417 4.4417 7.6995 7.6995 8.5530 8.5530 8.6878 8.6878 9.6994 9.6994 k = 0.3082 0.5338-0.0000 ( 3606 PWs) bands (ev): -4.1794 -4.1794 -4.1394 -4.1394 2.2245 2.2245 2.5498 2.5498 2.9016 2.9016 3.9101 3.9101 4.0289 4.0289 4.4609 4.4609 7.7035 7.7035 8.5402 8.5402 8.6772 8.6772 9.6735 9.6735 k = 0.3019 0.5229-0.0000 ( 3616 PWs) bands (ev): -4.1929 -4.1929 -4.1387 -4.1387 2.2046 2.2046 2.5693 2.5693 2.9440 2.9440 3.8887 3.8887 4.0200 4.0200 4.4858 4.4858 7.7073 7.7073 8.5248 8.5248 8.6654 8.6654 9.6513 9.6513 k = 0.2956 0.5120-0.0000 ( 3624 PWs) bands (ev): -4.2093 -4.2093 -4.1383 -4.1383 2.1903 2.1903 2.5866 2.5866 2.9915 2.9915 3.8626 3.8626 4.0111 4.0111 4.5158 4.5158 7.7100 7.7100 8.5082 8.5082 8.6530 8.6530 9.6323 9.6323 k = 0.2893 0.5011-0.0000 ( 3628 PWs) bands (ev): -4.2287 -4.2287 -4.1382 -4.1382 2.1823 2.1823 2.6024 2.6024 3.0424 3.0424 3.8321 3.8321 4.0033 4.0033 4.5504 4.5504 7.7103 7.7103 8.4920 8.4920 8.6406 8.6406 9.6159 9.6159 k = 0.2830 0.4902-0.0000 ( 3624 PWs) bands (ev): -4.2508 -4.2508 -4.1383 -4.1383 2.1809 2.1809 2.6173 2.6173 3.0948 3.0948 3.7978 3.7978 3.9976 3.9976 4.5892 4.5892 7.7067 7.7067 8.4783 8.4783 8.6283 8.6283 9.6013 9.6013 k = 0.2767 0.4793-0.0000 ( 3628 PWs) bands (ev): -4.2758 -4.2758 -4.1389 -4.1389 2.1864 2.1864 2.6315 2.6315 3.1470 3.1470 3.7608 3.7608 3.9948 3.9948 4.6316 4.6316 7.6980 7.6980 8.4686 8.4686 8.6164 8.6164 9.5879 9.5879 k = 0.2704 0.4684-0.0000 ( 3616 PWs) bands (ev): -4.3035 -4.3035 -4.1398 -4.1398 2.1990 2.1990 2.6454 2.6454 3.1969 3.1969 3.7231 3.7231 3.9953 3.9953 4.6774 4.6774 7.6832 7.6832 8.4639 8.4639 8.6052 8.6052 9.5751 9.5751 k = 0.2642 0.4575-0.0000 ( 3616 PWs) bands (ev): -4.3338 -4.3338 -4.1411 -4.1411 2.2185 2.2185 2.6590 2.6590 3.2414 3.2414 3.6877 3.6877 3.9997 3.9997 4.7261 4.7261 7.6621 7.6621 8.4642 8.4642 8.5951 8.5951 9.5624 9.5624 k = 0.2579 0.4466-0.0000 ( 3620 PWs) bands (ev): -4.3666 -4.3666 -4.1428 -4.1428 2.2451 2.2451 2.6723 2.6723 3.2760 3.2760 3.6590 3.6590 4.0082 4.0082 4.7776 4.7776 7.6351 7.6351 8.4683 8.4683 8.5871 8.5871 9.5495 9.5495 k = 0.2516 0.4357-0.0000 ( 3614 PWs) bands (ev): -4.4018 -4.4018 -4.1449 -4.1449 2.2785 2.2785 2.6851 2.6851 3.2946 3.2946 3.6437 3.6437 4.0210 4.0210 4.8318 4.8318 7.6028 7.6028 8.4735 8.4735 8.5828 8.5828 9.5365 9.5365 k = 0.2453 0.4248-0.0000 ( 3610 PWs) bands (ev): -4.4391 -4.4391 -4.1474 -4.1474 2.3187 2.3187 2.6974 2.6974 3.2923 3.2923 3.6468 3.6468 4.0384 4.0384 4.8883 4.8883 7.5666 7.5666 8.4762 8.4762 8.5842 8.5842 9.5234 9.5234 k = 0.2390 0.4139-0.0000 ( 3608 PWs) bands (ev): -4.4785 -4.4785 -4.1503 -4.1503 2.3653 2.3653 2.7087 2.7087 3.2702 3.2702 3.6678 3.6678 4.0605 4.0605 4.9471 4.9471 7.5276 7.5276 8.4737 8.4737 8.5924 8.5924 9.5105 9.5105 k = 0.2327 0.4031-0.0000 ( 3612 PWs) bands (ev): -4.5197 -4.5197 -4.1536 -4.1536 2.4182 2.4182 2.7186 2.7186 3.2345 3.2345 3.7011 3.7011 4.0874 4.0874 5.0081 5.0081 7.4870 7.4870 8.4659 8.4659 8.6056 8.6056 9.4983 9.4983 k = 0.2264 0.3922-0.0000 ( 3614 PWs) bands (ev): -4.5625 -4.5625 -4.1572 -4.1572 2.4768 2.4768 2.7263 2.7263 3.1921 3.1921 3.7411 3.7411 4.1192 4.1192 5.0712 5.0712 7.4459 7.4459 8.4541 8.4541 8.6209 8.6209 9.4876 9.4876 k = 0.2201 0.3813-0.0000 ( 3614 PWs) bands (ev): -4.6067 -4.6067 -4.1612 -4.1612 2.5404 2.5404 2.7308 2.7308 3.1483 3.1483 3.7840 3.7840 4.1557 4.1557 5.1362 5.1362 7.4053 7.4053 8.4394 8.4394 8.6354 8.6354 9.4791 9.4791 k = 0.2138 0.3704-0.0000 ( 3614 PWs) bands (ev): -4.6521 -4.6521 -4.1656 -4.1656 2.6073 2.6073 2.7313 2.7313 3.1080 3.1080 3.8274 3.8274 4.1970 4.1970 5.2030 5.2030 7.3659 7.3659 8.4226 8.4226 8.6467 8.6467 9.4739 9.4739 k = 0.2075 0.3595-0.0000 ( 3614 PWs) bands (ev): -4.6986 -4.6986 -4.1702 -4.1702 2.6684 2.6684 2.7332 2.7332 3.0761 3.0761 3.8699 3.8699 4.2430 4.2430 5.2716 5.2716 7.3283 7.3283 8.4041 8.4041 8.6533 8.6533 9.4728 9.4728 k = 0.2013 0.3486-0.0000 ( 3627 PWs) bands (ev): -4.7458 -4.7458 -4.1752 -4.1752 2.6800 2.6800 2.7761 2.7761 3.0575 3.0575 3.9108 3.9108 4.2934 4.2934 5.3418 5.3418 7.2932 7.2932 8.3841 8.3841 8.6539 8.6539 9.4764 9.4764 k = 0.1950 0.3377-0.0000 ( 3625 PWs) bands (ev): -4.7936 -4.7936 -4.1805 -4.1805 2.6524 2.6524 2.8453 2.8453 3.0569 3.0569 3.9494 3.9494 4.3481 4.3481 5.4135 5.4135 7.2609 7.2609 8.3629 8.3629 8.6480 8.6480 9.4853 9.4853 k = 0.1887 0.3268-0.0000 ( 3629 PWs) bands (ev): -4.8417 -4.8417 -4.1860 -4.1860 2.6108 2.6108 2.9098 2.9098 3.0808 3.0808 3.9853 3.9853 4.4070 4.4070 5.4865 5.4865 7.2317 7.2317 8.3404 8.3404 8.6355 8.6355 9.4996 9.4996 k = 0.1824 0.3159-0.0000 ( 3627 PWs) bands (ev): -4.8900 -4.8900 -4.1917 -4.1917 2.5607 2.5607 2.9579 2.9579 3.1351 3.1351 4.0185 4.0185 4.4698 4.4698 5.5607 5.5607 7.2058 7.2058 8.3168 8.3168 8.6168 8.6168 9.5190 9.5190 k = 0.1761 0.3050-0.0000 ( 3627 PWs) bands (ev): -4.9384 -4.9384 -4.1977 -4.1977 2.5055 2.5055 2.9917 2.9917 3.2146 3.2146 4.0488 4.0488 4.5363 4.5363 5.6358 5.6358 7.1834 7.1834 8.2920 8.2920 8.5924 8.5924 9.5432 9.5432 k = 0.1698 0.2941-0.0000 ( 3629 PWs) bands (ev): -4.9865 -4.9865 -4.2038 -4.2038 2.4472 2.4472 3.0199 3.0199 3.3082 3.3082 4.0766 4.0766 4.6064 4.6064 5.7117 5.7117 7.1644 7.1644 8.2660 8.2660 8.5633 8.5633 9.5716 9.5716 k = 0.1635 0.2832-0.0000 ( 3633 PWs) bands (ev): -5.0342 -5.0342 -4.2101 -4.2101 2.3874 2.3874 3.0472 3.0472 3.4092 3.4092 4.1022 4.1022 4.6798 4.6798 5.7881 5.7881 7.1488 7.1488 8.2390 8.2390 8.5302 8.5302 9.6037 9.6037 k = 0.1572 0.2723-0.0000 ( 3649 PWs) bands (ev): -5.0814 -5.0814 -4.2165 -4.2165 2.3270 2.3270 3.0755 3.0755 3.5141 3.5141 4.1264 4.1264 4.7562 4.7562 5.8646 5.8646 7.1365 7.1365 8.2108 8.2108 8.4939 8.4939 9.6389 9.6389 k = 0.1509 0.2614-0.0000 ( 3659 PWs) bands (ev): -5.1279 -5.1279 -4.2230 -4.2230 2.2667 2.2667 3.1053 3.1053 3.6199 3.6199 4.1509 4.1509 4.8356 4.8356 5.9411 5.9411 7.1273 7.1273 8.1816 8.1816 8.4552 8.4552 9.6769 9.6769 k = 0.1447 0.2505-0.0000 ( 3659 PWs) bands (ev): -5.1735 -5.1735 -4.2296 -4.2296 2.2071 2.2071 3.1369 3.1369 3.7235 3.7235 4.1781 4.1781 4.9177 4.9177 6.0171 6.0171 7.1210 7.1210 8.1512 8.1512 8.4147 8.4147 9.7171 9.7171 k = 0.1384 0.2397-0.0000 ( 3655 PWs) bands (ev): -5.2181 -5.2181 -4.2362 -4.2362 2.1485 2.1485 3.1702 3.1702 3.8198 3.8198 4.2129 4.2129 5.0023 5.0023 6.0922 6.0922 7.1173 7.1173 8.1197 8.1197 8.3730 8.3730 9.7592 9.7592 k = 0.1321 0.2288-0.0000 ( 3659 PWs) bands (ev): -5.2616 -5.2616 -4.2428 -4.2428 2.0913 2.0913 3.2051 3.2051 3.9016 3.9016 4.2620 4.2620 5.0893 5.0893 6.1659 6.1659 7.1158 7.1158 8.0872 8.0872 8.3305 8.3305 9.8028 9.8028 k = 0.1258 0.2179-0.0000 ( 3659 PWs) bands (ev): -5.3038 -5.3038 -4.2493 -4.2493 2.0356 2.0356 3.2415 3.2415 3.9622 3.9622 4.3322 4.3322 5.1784 5.1784 6.2378 6.2378 7.1163 7.1163 8.0535 8.0535 8.2876 8.2876 9.8475 9.8475 k = 0.1195 0.2070-0.0000 ( 3659 PWs) bands (ev): -5.3447 -5.3447 -4.2558 -4.2558 1.9818 1.9818 3.2792 3.2792 4.0010 4.0010 4.4237 4.4237 5.2695 5.2695 6.3073 6.3073 7.1185 7.1185 8.0187 8.0187 8.2445 8.2445 9.8928 9.8928 k = 0.1132 0.1961-0.0000 ( 3659 PWs) bands (ev): -5.3841 -5.3841 -4.2622 -4.2622 1.9299 1.9299 3.3181 3.3181 4.0234 4.0234 4.5311 4.5311 5.3624 5.3624 6.3737 6.3737 7.1220 7.1220 7.9828 7.9828 8.2014 8.2014 9.9383 9.9383 k = 0.1069 0.1852-0.0000 ( 3661 PWs) bands (ev): -5.4219 -5.4219 -4.2684 -4.2684 1.8801 1.8801 3.3579 3.3579 4.0354 4.0354 4.6482 4.6482 5.4571 5.4571 6.4367 6.4367 7.1266 7.1266 7.9458 7.9458 8.1583 8.1583 9.9829 9.9829 k = 0.1006 0.1743-0.0000 ( 3665 PWs) bands (ev): -5.4580 -5.4580 -4.2745 -4.2745 1.8327 1.8327 3.3983 3.3983 4.0410 4.0410 4.7707 4.7707 5.5534 5.5534 6.4955 6.4955 7.1320 7.1320 7.9076 7.9076 8.1153 8.1153 10.0248 10.0248 k = 0.0943 0.1634-0.0000 ( 3665 PWs) bands (ev): -5.4923 -5.4923 -4.2803 -4.2803 1.7876 1.7876 3.4389 3.4389 4.0428 4.0428 4.8959 4.8959 5.6512 5.6512 6.5497 6.5497 7.1379 7.1379 7.8683 7.8683 8.0722 8.0722 10.0576 10.0576 k = 0.0881 0.1525-0.0000 ( 3661 PWs) bands (ev): -5.5247 -5.5247 -4.2860 -4.2860 1.7450 1.7450 3.4793 3.4793 4.0422 4.0422 5.0217 5.0217 5.7504 5.7504 6.5990 6.5990 7.1440 7.1440 7.8278 7.8278 8.0289 8.0289 10.0606 10.0606 k = 0.0818 0.1416-0.0000 ( 3661 PWs) bands (ev): -5.5553 -5.5553 -4.2914 -4.2914 1.7049 1.7049 3.5192 3.5192 4.0405 4.0405 5.1466 5.1466 5.8509 5.8509 6.6431 6.6431 7.1504 7.1504 7.7860 7.7860 7.9852 7.9852 10.0377 10.0377 k = 0.0755 0.1307-0.0000 ( 3653 PWs) bands (ev): -5.5838 -5.5838 -4.2965 -4.2965 1.6675 1.6675 3.5579 3.5579 4.0384 4.0384 5.2692 5.2692 5.9526 5.9526 6.6820 6.6820 7.1566 7.1566 7.7429 7.7429 7.9407 7.9407 10.0156 10.0156 k = 0.0692 0.1198-0.0000 ( 3649 PWs) bands (ev): -5.6103 -5.6103 -4.3013 -4.3013 1.6329 1.6329 3.5949 3.5949 4.0366 4.0366 5.3882 5.3882 6.0555 6.0555 6.7161 6.7161 7.1626 7.1626 7.6983 7.6983 7.8953 7.8953 10.0026 10.0026 k = 0.0629 0.1089-0.0000 ( 3659 PWs) bands (ev): -5.6347 -5.6347 -4.3057 -4.3057 1.6011 1.6011 3.6296 3.6296 4.0357 4.0357 5.5023 5.5023 6.1592 6.1592 6.7460 6.7460 7.1684 7.1684 7.6522 7.6522 7.8487 7.8487 10.0005 10.0005 k = 0.0566 0.0980-0.0000 ( 3659 PWs) bands (ev): -5.6569 -5.6569 -4.3098 -4.3098 1.5721 1.5721 3.6613 3.6613 4.0361 4.0361 5.6102 5.6102 6.2635 6.2635 6.7726 6.7726 7.1737 7.1737 7.6044 7.6044 7.8006 7.8006 10.0095 10.0095 k = 0.0503 0.0871-0.0000 ( 3661 PWs) bands (ev): -5.6769 -5.6769 -4.3136 -4.3136 1.5460 1.5460 3.6895 3.6895 4.0382 4.0382 5.7103 5.7103 6.3679 6.3679 6.7971 6.7971 7.1786 7.1786 7.5550 7.5550 7.7508 7.7508 10.0290 10.0290 k = 0.0440 0.0763-0.0000 ( 3657 PWs) bands (ev): -5.6946 -5.6946 -4.3169 -4.3169 1.5229 1.5229 3.7137 3.7137 4.0420 4.0420 5.8015 5.8015 6.4718 6.4718 6.8208 6.8208 7.1830 7.1830 7.5042 7.5042 7.6991 7.6991 10.0575 10.0575 k = 0.0377 0.0654-0.0000 ( 3667 PWs) bands (ev): -5.7100 -5.7100 -4.3198 -4.3198 1.5028 1.5028 3.7337 3.7337 4.0474 4.0474 5.8825 5.8825 6.5741 6.5741 6.8454 6.8454 7.1869 7.1869 7.4523 7.4523 7.6451 7.6451 10.0929 10.0929 k = 0.0314 0.0545-0.0000 ( 3671 PWs) bands (ev): -5.7231 -5.7231 -4.3224 -4.3224 1.4858 1.4858 3.7496 3.7496 4.0540 4.0540 5.9520 5.9520 6.6736 6.6736 6.8723 6.8723 7.1903 7.1903 7.4001 7.4001 7.5888 7.5888 10.1324 10.1324 k = 0.0252 0.0436-0.0000 ( 3677 PWs) bands (ev): -5.7339 -5.7339 -4.3244 -4.3244 1.4718 1.4718 3.7617 3.7617 4.0610 4.0610 6.0092 6.0092 6.7682 6.7682 6.9023 6.9023 7.1928 7.1928 7.3490 7.3490 7.5302 7.5302 10.1722 10.1722 k = 0.0189 0.0327-0.0000 ( 3679 PWs) bands (ev): -5.7423 -5.7423 -4.3260 -4.3260 1.4608 1.4608 3.7703 3.7703 4.0676 4.0676 6.0537 6.0537 6.8551 6.8551 6.9358 6.9358 7.1931 7.1931 7.3031 7.3031 7.4698 7.4698 10.2078 10.2078 k = 0.0126 0.0218-0.0000 ( 3671 PWs) bands (ev): -5.7483 -5.7483 -4.3272 -4.3272 1.4530 1.4530 3.7761 3.7761 4.0730 4.0730 6.0853 6.0853 6.9290 6.9290 6.9712 6.9712 7.1852 7.1852 7.2731 7.2731 7.4091 7.4091 10.2354 10.2354 k = 0.0063 0.0109-0.0000 ( 3667 PWs) bands (ev): -5.7519 -5.7519 -4.3279 -4.3279 1.4483 1.4483 3.7794 3.7794 4.0765 4.0765 6.1041 6.1041 6.9815 6.9815 7.0032 7.0032 7.1643 7.1643 7.2738 7.2738 7.3514 7.3514 10.2524 10.2524 k = 0.0000 0.0000 0.0000 ( 3671 PWs) bands (ev): -5.7531 -5.7531 -4.3281 -4.3281 1.4468 1.4468 3.7804 3.7804 4.0777 4.0777 6.1103 6.1103 7.0010 7.0010 7.0182 7.0182 7.1510 7.1510 7.3025 7.3025 7.3038 7.3038 10.2581 10.2581 k = 0.0000 0.0000 0.0000 ( 3671 PWs) bands (ev): -5.7531 -5.7531 -4.3281 -4.3281 1.4468 1.4468 3.7804 3.7804 4.0777 4.0777 6.1103 6.1103 7.0010 7.0010 7.0182 7.0182 7.1510 7.1510 7.3025 7.3025 7.3038 7.3038 10.2581 10.2581 k = 0.0000 0.0000 0.0124 ( 3653 PWs) bands (ev): -5.7522 -5.7522 -4.3298 -4.3298 1.4505 1.4505 3.7806 3.7806 4.0779 4.0779 6.1042 6.1042 6.9996 6.9996 7.0180 7.0180 7.1232 7.1232 7.3028 7.3028 7.3310 7.3310 10.2599 10.2599 k = 0.0000 0.0000 0.0247 ( 3647 PWs) bands (ev): -5.7497 -5.7497 -4.3349 -4.3349 1.4617 1.4617 3.7813 3.7813 4.0784 4.0784 6.0857 6.0857 6.9929 6.9929 7.0177 7.0177 7.0711 7.0711 7.2999 7.2999 7.3874 7.3874 10.2654 10.2654 k = 0.0000 0.0000 0.0371 ( 3647 PWs) bands (ev): -5.7454 -5.7454 -4.3434 -4.3434 1.4804 1.4804 3.7823 3.7823 4.0793 4.0793 6.0546 6.0546 6.9676 6.9676 7.0172 7.0172 7.0316 7.0316 7.2952 7.2952 7.4492 7.4492 10.2743 10.2743 k = 0.0000 0.0000 0.0494 ( 3665 PWs) bands (ev): -5.7394 -5.7394 -4.3550 -4.3550 1.5062 1.5062 3.7838 3.7838 4.0805 4.0805 6.0106 6.0106 6.9168 6.9168 7.0164 7.0164 7.0181 7.0181 7.2887 7.2887 7.5102 7.5102 10.2866 10.2866 k = 0.0000 0.0000 0.0618 ( 3671 PWs) bands (ev): -5.7317 -5.7317 -4.3697 -4.3697 1.5392 1.5392 3.7857 3.7857 4.0820 4.0820 5.9536 5.9536 6.8606 6.8606 7.0135 7.0135 7.0155 7.0155 7.2806 7.2806 7.5685 7.5685 10.3020 10.3020 k = 0.0000 0.0000 0.0742 ( 3677 PWs) bands (ev): -5.7225 -5.7225 -4.3872 -4.3872 1.5790 1.5790 3.7879 3.7879 4.0838 4.0838 5.8840 5.8840 6.8073 6.8073 7.0110 7.0110 7.0143 7.0143 7.2710 7.2710 7.6230 7.6230 10.3204 10.3204 k = 0.0000 0.0000 0.0865 ( 3677 PWs) bands (ev): -5.7117 -5.7117 -4.4075 -4.4075 1.6254 1.6254 3.7904 3.7904 4.0859 4.0859 5.8026 5.8026 6.7587 6.7587 7.0092 7.0092 7.0131 7.0131 7.2601 7.2601 7.6734 7.6734 10.3413 10.3413 k = 0.0000 0.0000 0.0989 ( 3664 PWs) bands (ev): -5.6994 -5.6994 -4.4301 -4.4301 1.6781 1.6781 3.7932 3.7932 4.0881 4.0881 5.7107 5.7107 6.7152 6.7152 7.0075 7.0075 7.0117 7.0117 7.2482 7.2482 7.7196 7.7196 10.3646 10.3646 k = 0.0000 0.0000 0.1113 ( 3670 PWs) bands (ev): -5.6857 -5.6857 -4.4548 -4.4548 1.7367 1.7367 3.7963 3.7963 4.0906 4.0906 5.6099 5.6099 6.6765 6.6765 7.0059 7.0059 7.0103 7.0103 7.2354 7.2354 7.7616 7.7616 10.3898 10.3898 k = 0.0000 0.0000 0.1236 ( 3658 PWs) bands (ev): -5.6707 -5.6707 -4.4813 -4.4813 1.8008 1.8008 3.7996 3.7996 4.0932 4.0932 5.5019 5.5019 6.6421 6.6421 7.0043 7.0043 7.0087 7.0087 7.2220 7.2220 7.7995 7.7995 10.4165 10.4165 k = 0.0000 0.0000 0.1360 ( 3670 PWs) bands (ev): -5.6546 -5.6546 -4.5093 -4.5093 1.8699 1.8699 3.8031 3.8031 4.0960 4.0960 5.3883 5.3883 6.6113 6.6113 7.0028 7.0028 7.0072 7.0072 7.2081 7.2081 7.8335 7.8335 10.4443 10.4443 k = 0.0000 0.0000 0.1483 ( 3676 PWs) bands (ev): -5.6374 -5.6374 -4.5385 -4.5385 1.9436 1.9436 3.8067 3.8067 4.0987 4.0987 5.2707 5.2707 6.5837 6.5837 7.0012 7.0012 7.0057 7.0057 7.1941 7.1941 7.8638 7.8638 10.4728 10.4728 k = 0.0000 0.0000 0.1607 ( 3676 PWs) bands (ev): -5.6194 -5.6194 -4.5683 -4.5683 2.0211 2.0211 3.8104 3.8104 4.1015 4.1015 5.1506 5.1506 6.5588 6.5588 6.9996 6.9996 7.0042 7.0042 7.1802 7.1802 7.8907 7.8907 10.5016 10.5016 k = 0.0000 0.0000 0.1731 ( 3676 PWs) bands (ev): -5.6007 -5.6007 -4.5985 -4.5985 2.1019 2.1019 3.8141 3.8141 4.1043 4.1043 5.0292 5.0292 6.5364 6.5364 6.9981 6.9981 7.0028 7.0028 7.1666 7.1666 7.9144 7.9144 10.5301 10.5301 k = 0.0000 0.0000 0.1854 ( 3658 PWs) bands (ev): -5.5817 -5.5817 -4.6285 -4.6285 2.1851 2.1851 3.8179 3.8179 4.1070 4.1070 4.9080 4.9080 6.5163 6.5163 6.9967 6.9967 7.0015 7.0015 7.1535 7.1535 7.9350 7.9350 10.5579 10.5579 k = 0.0000 0.0000 0.1978 ( 3658 PWs) bands (ev): -5.5626 -5.5626 -4.6579 -4.6579 2.2696 2.2696 3.8216 3.8216 4.1095 4.1095 4.7883 4.7883 6.4983 6.4983 6.9953 6.9953 7.0004 7.0004 7.1411 7.1411 7.9529 7.9529 10.5844 10.5844 k = 0.0000 0.0000 0.2102 ( 3640 PWs) bands (ev): -5.5439 -5.5439 -4.6861 -4.6861 2.3543 2.3543 3.8254 3.8254 4.1119 4.1119 4.6718 4.6718 6.4824 6.4824 6.9940 6.9940 6.9994 6.9994 7.1296 7.1296 7.9683 7.9683 10.6092 10.6092 k = 0.0000 0.0000 0.2225 ( 3640 PWs) bands (ev): -5.5259 -5.5259 -4.7127 -4.7127 2.4374 2.4374 3.8292 3.8292 4.1140 4.1140 4.5602 4.5602 6.4686 6.4686 6.9928 6.9928 6.9986 6.9986 7.1192 7.1192 7.9812 7.9812 10.6319 10.6319 k = 0.0000 0.0000 0.2349 ( 3646 PWs) bands (ev): -5.5092 -5.5092 -4.7368 -4.7368 2.5170 2.5170 3.8331 3.8331 4.1159 4.1159 4.4557 4.4557 6.4569 6.4569 6.9918 6.9918 6.9979 6.9979 7.1100 7.1100 7.9919 7.9919 10.6519 10.6519 k = 0.0000 0.0000 0.2472 ( 3646 PWs) bands (ev): -5.4943 -5.4943 -4.7579 -4.7579 2.5903 2.5903 3.8371 3.8371 4.1175 4.1175 4.3610 4.3610 6.4472 6.4472 6.9909 6.9909 6.9974 6.9974 7.1023 7.1023 8.0004 8.0004 10.6690 10.6690 k = 0.0000 0.0000 0.2596 ( 3646 PWs) bands (ev): -5.4819 -5.4819 -4.7753 -4.7753 2.6540 2.6540 3.8412 3.8412 4.1188 4.1188 4.2797 4.2797 6.4397 6.4397 6.9903 6.9903 6.9971 6.9971 7.0961 7.0961 8.0070 8.0070 10.6826 10.6826 k = 0.0000 0.0000 0.2720 ( 3640 PWs) bands (ev): -5.4724 -5.4724 -4.7883 -4.7883 2.7040 2.7040 3.8451 3.8451 4.1197 4.1197 4.2160 4.2160 6.4343 6.4343 6.9898 6.9898 6.9969 6.9969 7.0916 7.0916 8.0116 8.0116 10.6926 10.6926 k = 0.0000 0.0000 0.2843 ( 3640 PWs) bands (ev): -5.4665 -5.4665 -4.7964 -4.7964 2.7362 2.7362 3.8482 3.8482 4.1203 4.1203 4.1749 4.1749 6.4310 6.4310 6.9895 6.9895 6.9968 6.9968 7.0888 7.0888 8.0144 8.0144 10.6986 10.6986 k = 0.0000 0.0000 0.2967 ( 3640 PWs) bands (ev): -5.4645 -5.4645 -4.7991 -4.7991 2.7474 2.7474 3.8495 3.8495 4.1205 4.1205 4.1605 4.1605 6.4299 6.4299 6.9894 6.9894 6.9968 6.9968 7.0879 7.0879 8.0153 8.0153 10.7007 10.7007 k = 0.0000 0.0000 0.2967 ( 3640 PWs) bands (ev): -5.4645 -5.4645 -4.7991 -4.7991 2.7474 2.7474 3.8495 3.8495 4.1205 4.1205 4.1605 4.1605 6.4299 6.4299 6.9894 6.9894 6.9968 6.9968 7.0879 7.0879 8.0153 8.0153 10.7007 10.7007 k = 0.0109 0.0063 0.2967 ( 3640 PWs) bands (ev): -5.4634 -5.4634 -4.7986 -4.7986 2.7485 2.7485 3.8402 3.8402 4.0852 4.0852 4.2051 4.2051 6.4142 6.4142 6.9423 6.9423 7.0077 7.0077 7.1268 7.1268 8.0237 8.0237 10.6920 10.6920 k = 0.0217 0.0126 0.2967 ( 3640 PWs) bands (ev): -5.4599 -5.4599 -4.7972 -4.7972 2.7518 2.7518 3.8120 3.8120 4.0490 4.0490 4.2697 4.2697 6.3703 6.3703 6.8603 6.8603 7.0367 7.0367 7.1859 7.1859 8.0483 8.0483 10.6661 10.6661 k = 0.0326 0.0188 0.2967 ( 3640 PWs) bands (ev): -5.4540 -5.4540 -4.7948 -4.7948 2.7574 2.7574 3.7665 3.7665 4.0267 4.0267 4.3376 4.3376 6.3048 6.3048 6.7696 6.7696 7.0750 7.0750 7.2426 7.2426 8.0874 8.0874 10.6234 10.6234 k = 0.0435 0.0251 0.2967 ( 3636 PWs) bands (ev): -5.4459 -5.4459 -4.7914 -4.7914 2.7651 2.7651 3.7090 3.7090 4.0156 4.0156 4.4061 4.4061 6.2236 6.2236 6.6758 6.6758 7.1137 7.1137 7.2977 7.2977 8.1383 8.1383 10.5654 10.5654 k = 0.0543 0.0314 0.2967 ( 3642 PWs) bands (ev): -5.4354 -5.4354 -4.7871 -4.7871 2.7748 2.7748 3.6447 3.6447 4.0117 4.0117 4.4739 4.4739 6.1305 6.1305 6.5817 6.5817 7.1461 7.1461 7.3545 7.3545 8.1979 8.1979 10.4946 10.4946 k = 0.0652 0.0377 0.2967 ( 3634 PWs) bands (ev): -5.4227 -5.4227 -4.7819 -4.7819 2.7864 2.7864 3.5770 3.5770 4.0120 4.0120 4.5400 4.5400 6.0280 6.0280 6.4894 6.4894 7.1690 7.1690 7.4152 7.4152 8.2632 8.2632 10.4140 10.4140 k = 0.0761 0.0439 0.2967 ( 3638 PWs) bands (ev): -5.4077 -5.4077 -4.7758 -4.7758 2.7998 2.7998 3.5081 3.5081 4.0150 4.0150 4.6033 4.6033 5.9181 5.9181 6.4003 6.4003 7.1823 7.1823 7.4798 7.4798 8.3315 8.3315 10.3268 10.3268 k = 0.0870 0.0502 0.2967 ( 3638 PWs) bands (ev): -5.3906 -5.3906 -4.7687 -4.7687 2.8145 2.8145 3.4392 3.4392 4.0199 4.0199 4.6628 4.6628 5.8027 5.8027 6.3153 6.3153 7.1875 7.1875 7.5471 7.5471 8.4008 8.4008 10.2354 10.2354 k = 0.0978 0.0565 0.2967 ( 3634 PWs) bands (ev): -5.3712 -5.3712 -4.7608 -4.7608 2.8302 2.8302 3.3715 3.3715 4.0261 4.0261 4.7170 4.7170 5.6842 5.6842 6.2345 6.2345 7.1862 7.1862 7.6156 7.6156 8.4693 8.4693 10.1423 10.1423 k = 0.1087 0.0628 0.2967 ( 3636 PWs) bands (ev): -5.3498 -5.3498 -4.7520 -4.7520 2.8463 2.8463 3.3057 3.3057 4.0332 4.0332 4.7638 4.7638 5.5655 5.5655 6.1583 6.1583 7.1798 7.1798 7.6843 7.6843 8.5357 8.5357 10.0496 10.0496 k = 0.1196 0.0690 0.2967 ( 3630 PWs) bands (ev): -5.3263 -5.3263 -4.7424 -4.7424 2.8617 2.8617 3.2432 3.2432 4.0409 4.0409 4.7999 4.7999 5.4509 5.4509 6.0865 6.0865 7.1692 7.1692 7.7522 7.7522 8.5988 8.5988 9.9593 9.9593 k = 0.1304 0.0753 0.2967 ( 3638 PWs) bands (ev): -5.3008 -5.3008 -4.7320 -4.7320 2.8745 2.8745 3.1857 3.1857 4.0488 4.0488 4.8193 4.8193 5.3471 5.3471 6.0193 6.0193 7.1551 7.1551 7.8185 7.8185 8.6577 8.6577 9.8734 9.8734 k = 0.1413 0.0816 0.2967 ( 3638 PWs) bands (ev): -5.2735 -5.2735 -4.7208 -4.7208 2.8814 2.8814 3.1364 3.1364 4.0568 4.0568 4.8122 4.8122 5.2646 5.2646 5.9568 5.9568 7.1379 7.1379 7.8827 7.8827 8.7112 8.7112 9.7943 9.7943 k = 0.1522 0.0879 0.2967 ( 3634 PWs) bands (ev): -5.2442 -5.2442 -4.7089 -4.7089 2.8772 2.8772 3.1002 3.1002 4.0645 4.0645 4.7696 4.7696 5.2130 5.2130 5.8990 5.8990 7.1178 7.1178 7.9444 7.9444 8.7581 8.7581 9.7243 9.7243 k = 0.1630 0.0941 0.2967 ( 3634 PWs) bands (ev): -5.2133 -5.2133 -4.6962 -4.6962 2.8573 2.8573 3.0812 3.0812 4.0715 4.0715 4.6938 4.6938 5.1910 5.1910 5.8461 5.8461 7.0950 7.0950 8.0029 8.0029 8.7969 8.7969 9.6661 9.6661 k = 0.1739 0.1004 0.2967 ( 3640 PWs) bands (ev): -5.1807 -5.1807 -4.6829 -4.6829 2.8229 2.8229 3.0777 3.0777 4.0774 4.0774 4.5978 4.5978 5.1866 5.1866 5.7984 5.7984 7.0696 7.0696 8.0580 8.0580 8.8262 8.8262 9.6221 9.6221 k = 0.1848 0.1067 0.2967 ( 3640 PWs) bands (ev): -5.1466 -5.1466 -4.6689 -4.6689 2.7795 2.7795 3.0831 3.0831 4.0812 4.0812 4.4940 4.4940 5.1891 5.1891 5.7559 5.7559 7.0417 7.0417 8.1092 8.1092 8.8449 8.8449 9.5946 9.5946 k = 0.1957 0.1130 0.2967 ( 3644 PWs) bands (ev): -5.1111 -5.1111 -4.6542 -4.6542 2.7321 2.7321 3.0911 3.0911 4.0815 4.0815 4.3914 4.3914 5.1923 5.1923 5.7189 5.7189 7.0113 7.0113 8.1563 8.1563 8.8529 8.8529 9.5846 9.5846 k = 0.2065 0.1192 0.2967 ( 3646 PWs) bands (ev): -5.0744 -5.0744 -4.6390 -4.6390 2.6834 2.6834 3.0974 3.0974 4.0751 4.0751 4.2981 4.2981 5.1933 5.1933 5.6871 5.6871 6.9787 6.9787 8.1991 8.1991 8.8515 8.8515 9.5915 9.5915 k = 0.2174 0.1255 0.2967 ( 3638 PWs) bands (ev): -5.0366 -5.0366 -4.6231 -4.6231 2.6348 2.6348 3.0983 3.0983 4.0549 4.0549 4.2250 4.2250 5.1907 5.1907 5.6603 5.6603 6.9442 6.9442 8.2373 8.2373 8.8430 8.8430 9.6134 9.6134 k = 0.2283 0.1318 0.2967 ( 3638 PWs) bands (ev): -4.9978 -4.9978 -4.6066 -4.6066 2.5869 2.5869 3.0905 3.0905 4.0146 4.0146 4.1819 4.1819 5.1844 5.1844 5.6380 5.6380 6.9079 6.9079 8.2708 8.2708 8.8303 8.8303 9.6478 9.6478 k = 0.2391 0.1381 0.2967 ( 3636 PWs) bands (ev): -4.9585 -4.9585 -4.5895 -4.5895 2.5400 2.5400 3.0712 3.0712 3.9637 3.9637 4.1624 4.1624 5.1746 5.1746 5.6194 5.6194 6.8705 6.8705 8.2997 8.2997 8.8159 8.8159 9.6922 9.6922 k = 0.2500 0.1443 0.2967 ( 3634 PWs) bands (ev): -4.9186 -4.9186 -4.5717 -4.5717 2.4943 2.4943 3.0384 3.0384 3.9172 3.9172 4.1534 4.1534 5.1620 5.1620 5.6041 5.6041 6.8324 6.8324 8.3241 8.3241 8.8016 8.8016 9.7446 9.7446 k = 0.2609 0.1506 0.2967 ( 3630 PWs) bands (ev): -4.8786 -4.8786 -4.5532 -4.5532 2.4495 2.4495 2.9921 2.9921 3.8821 3.8821 4.1486 4.1486 5.1472 5.1472 5.5914 5.5914 6.7941 6.7941 8.3442 8.3442 8.7884 8.7884 9.8034 9.8034 k = 0.2717 0.1569 0.2967 ( 3630 PWs) bands (ev): -4.8388 -4.8388 -4.5340 -4.5340 2.4052 2.4052 2.9342 2.9342 3.8590 3.8590 4.1454 4.1454 5.1309 5.1309 5.5811 5.5811 6.7561 6.7561 8.3602 8.3602 8.7770 8.7770 9.8672 9.8672 k = 0.2826 0.1632 0.2967 ( 3636 PWs) bands (ev): -4.7995 -4.7995 -4.5139 -4.5139 2.3609 2.3609 2.8680 2.8680 3.8459 3.8459 4.1430 4.1430 5.1137 5.1137 5.5731 5.5731 6.7188 6.7188 8.3726 8.3726 8.7676 8.7676 9.9350 9.9350 k = 0.2935 0.1694 0.2967 ( 3642 PWs) bands (ev): -4.7610 -4.7610 -4.4927 -4.4927 2.3159 2.3159 2.7976 2.7976 3.8396 3.8396 4.1413 4.1413 5.0962 5.0962 5.5673 5.5673 6.6826 6.6826 8.3818 8.3818 8.7599 8.7599 10.0053 10.0053 k = 0.3043 0.1757 0.2967 ( 3630 PWs) bands (ev): -4.7240 -4.7240 -4.4703 -4.4703 2.2689 2.2689 2.7270 2.7270 3.8370 3.8370 4.1402 4.1402 5.0790 5.0790 5.5639 5.5639 6.6477 6.6477 8.3882 8.3882 8.7538 8.7538 10.0762 10.0762 k = 0.3152 0.1820 0.2967 ( 3630 PWs) bands (ev): -4.6887 -4.6887 -4.4466 -4.4466 2.2190 2.2190 2.6597 2.6597 3.8356 3.8356 4.1395 4.1395 5.0630 5.0630 5.5630 5.5630 6.6144 6.6144 8.3922 8.3922 8.7490 8.7490 10.1428 10.1428 k = 0.3261 0.1883 0.2967 ( 3634 PWs) bands (ev): -4.6557 -4.6557 -4.4214 -4.4214 2.1652 2.1652 2.5986 2.5986 3.8334 3.8334 4.1389 4.1389 5.0489 5.0489 5.5647 5.5647 6.5827 6.5827 8.3942 8.3942 8.7452 8.7452 10.1953 10.1953 k = 0.3370 0.1945 0.2967 ( 3634 PWs) bands (ev): -4.6253 -4.6253 -4.3947 -4.3947 2.1070 2.1070 2.5454 2.5454 3.8293 3.8293 4.1377 4.1377 5.0376 5.0376 5.5689 5.5689 6.5525 6.5525 8.3947 8.3947 8.7423 8.7423 10.2267 10.2267 k = 0.3478 0.2008 0.2967 ( 3630 PWs) bands (ev): -4.5976 -4.5976 -4.3666 -4.3666 2.0448 2.0448 2.5010 2.5010 3.8229 3.8229 4.1353 4.1353 5.0298 5.0298 5.5756 5.5756 6.5237 6.5237 8.3938 8.3938 8.7399 8.7399 10.2453 10.2453 k = 0.3587 0.2071 0.2967 ( 3626 PWs) bands (ev): -4.5728 -4.5728 -4.3375 -4.3375 1.9798 1.9798 2.4650 2.4650 3.8140 3.8140 4.1311 4.1311 5.0263 5.0263 5.5847 5.5847 6.4963 6.4963 8.3919 8.3919 8.7379 8.7379 10.2588 10.2588 k = 0.3696 0.2134 0.2967 ( 3626 PWs) bands (ev): -4.5507 -4.5507 -4.3077 -4.3077 1.9136 1.9136 2.4364 2.4364 3.8029 3.8029 4.1246 4.1246 5.0272 5.0272 5.5960 5.5960 6.4702 6.4702 8.3892 8.3892 8.7362 8.7362 10.2702 10.2702 k = 0.3804 0.2196 0.2967 ( 3630 PWs) bands (ev): -4.5311 -4.5311 -4.2778 -4.2778 1.8477 1.8477 2.4141 2.4141 3.7899 3.7899 4.1156 4.1156 5.0325 5.0325 5.6092 5.6092 6.4450 6.4450 8.3860 8.3860 8.7347 8.7347 10.2806 10.2806 k = 0.3913 0.2259 0.2967 ( 3638 PWs) bands (ev): -4.5139 -4.5139 -4.2483 -4.2483 1.7837 1.7837 2.3970 2.3970 3.7754 3.7754 4.1044 4.1044 5.0417 5.0417 5.6240 5.6240 6.4209 6.4209 8.3824 8.3824 8.7333 8.7333 10.2902 10.2902 k = 0.4022 0.2322 0.2967 ( 3628 PWs) bands (ev): -4.4988 -4.4988 -4.2198 -4.2198 1.7229 1.7229 2.3842 2.3842 3.7599 3.7599 4.0915 4.0915 5.0540 5.0540 5.6401 5.6401 6.3976 6.3976 8.3786 8.3786 8.7320 8.7320 10.2991 10.2991 k = 0.4130 0.2385 0.2967 ( 3628 PWs) bands (ev): -4.4857 -4.4857 -4.1928 -4.1928 1.6662 1.6662 2.3748 2.3748 3.7439 3.7439 4.0778 4.0778 5.0685 5.0685 5.6572 5.6572 6.3752 6.3752 8.3748 8.3748 8.7308 8.7308 10.3072 10.3072 k = 0.4239 0.2447 0.2967 ( 3622 PWs) bands (ev): -4.4744 -4.4744 -4.1679 -4.1679 1.6144 1.6144 2.3682 2.3682 3.7279 3.7279 4.0638 4.0638 5.0841 5.0841 5.6749 5.6749 6.3538 6.3538 8.3712 8.3712 8.7297 8.7297 10.3146 10.3146 k = 0.4348 0.2510 0.2967 ( 3626 PWs) bands (ev): -4.4647 -4.4647 -4.1454 -4.1454 1.5683 1.5683 2.3636 2.3636 3.7124 3.7124 4.0504 4.0504 5.0999 5.0999 5.6925 5.6925 6.3337 6.3337 8.3677 8.3677 8.7286 8.7286 10.3212 10.3212 k = 0.4457 0.2573 0.2967 ( 3626 PWs) bands (ev): -4.4567 -4.4567 -4.1256 -4.1256 1.5285 1.5285 2.3608 2.3608 3.6981 3.6981 4.0382 4.0382 5.1148 5.1148 5.7095 5.7095 6.3151 6.3151 8.3646 8.3646 8.7277 8.7277 10.3268 10.3268 k = 0.4565 0.2636 0.2967 ( 3622 PWs) bands (ev): -4.4502 -4.4502 -4.1091 -4.1091 1.4952 1.4952 2.3591 2.3591 3.6854 3.6854 4.0277 4.0277 5.1280 5.1280 5.7252 5.7252 6.2986 6.2986 8.3619 8.3619 8.7269 8.7269 10.3316 10.3316 k = 0.4674 0.2698 0.2967 ( 3612 PWs) bands (ev): -4.4451 -4.4451 -4.0959 -4.0959 1.4690 1.4690 2.3582 2.3582 3.6749 3.6749 4.0191 4.0191 5.1390 5.1390 5.7387 5.7387 6.2847 6.2847 8.3597 8.3597 8.7262 8.7262 10.3353 10.3353 k = 0.4783 0.2761 0.2967 ( 3616 PWs) bands (ev): -4.4416 -4.4416 -4.0863 -4.0863 1.4501 1.4501 2.3577 2.3577 3.6671 3.6671 4.0129 4.0129 5.1472 5.1472 5.7491 5.7491 6.2741 6.2741 8.3581 8.3581 8.7257 8.7257 10.3380 10.3380 k = 0.4891 0.2824 0.2967 ( 3616 PWs) bands (ev): -4.4394 -4.4394 -4.0805 -4.0805 1.4387 1.4387 2.3576 2.3576 3.6622 3.6622 4.0091 4.0091 5.1523 5.1523 5.7557 5.7557 6.2675 6.2675 8.3571 8.3571 8.7254 8.7254 10.3396 10.3396 k = 0.5000 0.2887 0.2967 ( 3612 PWs) bands (ev): -4.4387 -4.4387 -4.0786 -4.0786 1.4349 1.4349 2.3576 2.3576 3.6606 3.6606 4.0078 4.0078 5.1540 5.1540 5.7580 5.7580 6.2652 6.2652 8.3568 8.3568 8.7253 8.7253 10.3401 10.3401 k = 0.5000 0.2887 0.2967 ( 3612 PWs) bands (ev): -4.4387 -4.4387 -4.0786 -4.0786 1.4349 1.4349 2.3576 2.3576 3.6606 3.6606 4.0078 4.0078 5.1540 5.1540 5.7580 5.7580 6.2652 6.2652 8.3568 8.3568 8.7253 8.7253 10.3401 10.3401 k = 0.4938 0.2994 0.2967 ( 3620 PWs) bands (ev): -4.4381 -4.4381 -4.0786 -4.0786 1.4365 1.4365 2.3578 2.3578 3.6603 3.6603 4.0073 4.0073 5.1481 5.1481 5.7452 5.7452 6.2784 6.2784 8.3572 8.3572 8.7240 8.7240 10.3295 10.3295 k = 0.4877 0.3101 0.2967 ( 3616 PWs) bands (ev): -4.4361 -4.4361 -4.0788 -4.0788 1.4414 1.4414 2.3587 2.3587 3.6595 3.6595 4.0056 4.0056 5.1306 5.1306 5.7105 5.7105 6.3142 6.3142 8.3586 8.3586 8.7203 8.7203 10.3009 10.3009 k = 0.4815 0.3208 0.2967 ( 3620 PWs) bands (ev): -4.4328 -4.4328 -4.0790 -4.0790 1.4496 1.4496 2.3600 2.3600 3.6580 3.6580 4.0030 4.0030 5.1013 5.1013 5.6621 5.6621 6.3650 6.3650 8.3608 8.3608 8.7141 8.7141 10.2603 10.2603 k = 0.4753 0.3314 0.2967 ( 3620 PWs) bands (ev): -4.4282 -4.4282 -4.0793 -4.0793 1.4610 1.4610 2.3619 2.3619 3.6559 3.6559 3.9993 3.9993 5.0603 5.0603 5.6070 5.6070 6.4244 6.4244 8.3638 8.3638 8.7052 8.7052 10.2129 10.2129 k = 0.4691 0.3421 0.2967 ( 3624 PWs) bands (ev): -4.4223 -4.4223 -4.0797 -4.0797 1.4756 1.4756 2.3643 2.3643 3.6528 3.6528 3.9946 3.9946 5.0082 5.0082 5.5495 5.5495 6.4881 6.4881 8.3676 8.3676 8.6938 8.6938 10.1624 10.1624 k = 0.4630 0.3528 0.2967 ( 3628 PWs) bands (ev): -4.4152 -4.4152 -4.0802 -4.0802 1.4934 1.4934 2.3671 2.3671 3.6487 3.6487 3.9889 3.9889 4.9464 4.9464 5.4921 5.4921 6.5539 6.5539 8.3718 8.3718 8.6796 8.6796 10.1117 10.1117 k = 0.4568 0.3635 0.2967 ( 3628 PWs) bands (ev): -4.4070 -4.4070 -4.0808 -4.0808 1.5143 1.5143 2.3703 2.3703 3.6432 3.6432 3.9819 3.9819 4.8766 4.8766 5.4355 5.4355 6.6203 6.6203 8.3763 8.3763 8.6627 8.6627 10.0630 10.0630 k = 0.4506 0.3742 0.2967 ( 3634 PWs) bands (ev): -4.3976 -4.3976 -4.0816 -4.0816 1.5384 1.5384 2.3739 2.3739 3.6362 3.6362 3.9734 3.9734 4.8016 4.8016 5.3797 5.3797 6.6866 6.6866 8.3805 8.3805 8.6432 8.6432 10.0183 10.0183 k = 0.4444 0.3849 0.2967 ( 3630 PWs) bands (ev): -4.3872 -4.3872 -4.0825 -4.0825 1.5655 1.5655 2.3778 2.3778 3.6273 3.6273 3.9626 3.9626 4.7243 4.7243 5.3243 5.3243 6.7526 6.7526 8.3840 8.3840 8.6210 8.6210 9.9790 9.9790 k = 0.4383 0.3956 0.2967 ( 3638 PWs) bands (ev): -4.3757 -4.3757 -4.0836 -4.0836 1.5957 1.5957 2.3819 2.3819 3.6160 3.6160 3.9488 3.9488 4.6480 4.6480 5.2689 5.2689 6.8180 6.8180 8.3860 8.3860 8.5964 8.5964 9.9467 9.9467 k = 0.4321 0.4063 0.2967 ( 3636 PWs) bands (ev): -4.3634 -4.3634 -4.0849 -4.0849 1.6287 1.6287 2.3861 2.3861 3.6016 3.6016 3.9309 3.9309 4.5761 4.5761 5.2131 5.2131 6.8829 6.8829 8.3858 8.3858 8.5696 8.5696 9.9225 9.9225 k = 0.4259 0.4170 0.2967 ( 3640 PWs) bands (ev): -4.3503 -4.3503 -4.0863 -4.0863 1.6647 1.6647 2.3905 2.3905 3.5832 3.5832 3.9080 3.9080 4.5120 4.5120 5.1568 5.1568 6.9473 6.9473 8.3827 8.3827 8.5408 8.5408 9.9074 9.9074 k = 0.4198 0.4277 0.2967 ( 3644 PWs) bands (ev): -4.3365 -4.3365 -4.0880 -4.0880 1.7034 1.7034 2.3949 2.3949 3.5592 3.5592 3.8799 3.8799 4.4586 4.4586 5.1001 5.1001 7.0113 7.0113 8.3758 8.3758 8.5106 8.5106 9.9021 9.9021 k = 0.4136 0.4384 0.2967 ( 3640 PWs) bands (ev): -4.3220 -4.3220 -4.0899 -4.0899 1.7447 1.7447 2.3993 2.3993 3.5277 3.5277 3.8481 3.8481 4.4175 4.4175 5.0431 5.0431 7.0750 7.0750 8.3643 8.3643 8.4796 8.4796 9.9071 9.9071 k = 0.4074 0.4491 0.2967 ( 3628 PWs) bands (ev): -4.3072 -4.3072 -4.0921 -4.0921 1.7886 1.7886 2.4036 2.4036 3.4866 3.4866 3.8155 3.8155 4.3888 4.3888 4.9861 4.9861 7.1384 7.1384 8.3476 8.3476 8.4486 8.4486 9.9224 9.9224 k = 0.4012 0.4597 0.2967 ( 3624 PWs) bands (ev): -4.2919 -4.2919 -4.0945 -4.0945 1.8348 1.8348 2.4077 2.4077 3.4345 3.4345 3.7855 3.7855 4.3711 4.3711 4.9296 4.9296 7.2016 7.2016 8.3254 8.3254 8.4182 8.4182 9.9479 9.9479 k = 0.3951 0.4704 0.2967 ( 3612 PWs) bands (ev): -4.2765 -4.2765 -4.0973 -4.0973 1.8831 1.8831 2.4118 2.4118 3.3718 3.3718 3.7604 3.7604 4.3626 4.3626 4.8740 4.8740 7.2646 7.2646 8.2977 8.2977 8.3889 8.3889 9.9832 9.9832 k = 0.3889 0.4811 0.2967 ( 3616 PWs) bands (ev): -4.2610 -4.2610 -4.1003 -4.1003 1.9333 1.9333 2.4157 2.4157 3.3004 3.3004 3.7406 3.7406 4.3610 4.3610 4.8198 4.8198 7.3273 7.3273 8.2656 8.2656 8.3604 8.3604 10.0274 10.0274 k = 0.3827 0.4918 0.2967 ( 3624 PWs) bands (ev): -4.2457 -4.2457 -4.1038 -4.1038 1.9850 1.9850 2.4196 2.4196 3.2232 3.2232 3.7258 3.7258 4.3646 4.3646 4.7677 4.7677 7.3895 7.3895 8.2305 8.2305 8.3325 8.3325 10.0799 10.0799 k = 0.3765 0.5025 0.2967 ( 3620 PWs) bands (ev): -4.2306 -4.2306 -4.1075 -4.1075 2.0377 2.0377 2.4237 2.4237 3.1429 3.1429 3.7149 3.7149 4.3720 4.3720 4.7184 4.7184 7.4509 7.4509 8.1939 8.1939 8.3047 8.3047 10.1397 10.1397 k = 0.3704 0.5132 0.2967 ( 3632 PWs) bands (ev): -4.2160 -4.2160 -4.1117 -4.1117 2.0905 2.0905 2.4283 2.4283 3.0618 3.0618 3.7071 3.7071 4.3818 4.3818 4.6725 4.6725 7.5109 7.5109 8.1570 8.1570 8.2771 8.2771 10.2059 10.2059 k = 0.3642 0.5239 0.2967 ( 3628 PWs) bands (ev): -4.2020 -4.2020 -4.1162 -4.1162 2.1422 2.1422 2.4342 2.4342 2.9820 2.9820 3.7016 3.7016 4.3931 4.3931 4.6310 4.6310 7.5686 7.5686 8.1214 8.1214 8.2498 8.2498 10.2775 10.2775 k = 0.3580 0.5346 0.2967 ( 3630 PWs) bands (ev): -4.1889 -4.1889 -4.1211 -4.1211 2.1906 2.1906 2.4426 2.4426 2.9056 2.9056 3.6978 3.6978 4.4047 4.4047 4.5947 4.5947 7.6225 7.6225 8.0889 8.0889 8.2233 8.2233 10.3535 10.3535 k = 0.3519 0.5453 0.2967 ( 3634 PWs) bands (ev): -4.1770 -4.1770 -4.1264 -4.1264 2.2327 2.2327 2.4552 2.4552 2.8348 2.8348 3.6954 3.6954 4.4154 4.4154 4.5648 4.5648 7.6702 7.6702 8.0617 8.0617 8.1981 8.1981 10.4329 10.4329 k = 0.3457 0.5560 0.2967 ( 3634 PWs) bands (ev): -4.1664 -4.1664 -4.1319 -4.1319 2.2644 2.2644 2.4729 2.4729 2.7732 2.7732 3.6939 3.6939 4.4239 4.4239 4.5427 4.5427 7.7080 7.7080 8.0429 8.0429 8.1754 8.1754 10.5146 10.5146 k = 0.3395 0.5667 0.2967 ( 3634 PWs) bands (ev): -4.1581 -4.1581 -4.1371 -4.1371 2.2831 2.2831 2.4924 2.4924 2.7275 2.7275 3.6931 3.6931 4.4288 4.4288 4.5298 4.5298 7.7317 7.7317 8.0345 8.0345 8.1577 8.1577 10.5973 10.5973 k = 0.3333 0.5774 0.2967 ( 3642 PWs) bands (ev): -4.1543 -4.1543 -4.1397 -4.1397 2.2890 2.2890 2.5019 2.5019 2.7095 2.7095 3.6928 3.6928 4.4300 4.4300 4.5259 4.5259 7.7393 7.7393 8.0338 8.0338 8.1501 8.1501 10.6680 10.6681 k = 0.3333 0.5774 0.2967 ( 3642 PWs) bands (ev): -4.1543 -4.1543 -4.1397 -4.1397 2.2890 2.2890 2.5019 2.5019 2.7095 2.7095 3.6928 3.6928 4.4300 4.4300 4.5259 4.5259 7.7393 7.7393 8.0338 8.0338 8.1501 8.1501 10.6681 10.6682 k = 0.3270 0.5665 0.2967 ( 3638 PWs) bands (ev): -4.1578 -4.1578 -4.1375 -4.1375 2.2837 2.2837 2.4918 2.4918 2.7278 2.7278 3.6931 3.6931 4.4297 4.4297 4.5289 4.5289 7.7330 7.7330 8.0309 8.0309 8.1601 8.1601 10.5961 10.5961 k = 0.3208 0.5556 0.2967 ( 3638 PWs) bands (ev): -4.1648 -4.1648 -4.1342 -4.1342 2.2692 2.2692 2.4697 2.4697 2.7727 2.7727 3.6941 3.6941 4.4304 4.4304 4.5358 4.5358 7.7178 7.7178 8.0200 8.0200 8.1887 8.1887 10.5128 10.5128 k = 0.3145 0.5447 0.2967 ( 3634 PWs) bands (ev): -4.1731 -4.1731 -4.1324 -4.1324 2.2481 2.2481 2.4466 2.4466 2.8314 2.8314 3.6961 3.6961 4.4336 4.4336 4.5447 4.5447 7.6984 7.6984 8.0037 8.0037 8.2286 8.2286 10.4303 10.4303 k = 0.3082 0.5338 0.2967 ( 3630 PWs) bands (ev): -4.1822 -4.1822 -4.1328 -4.1328 2.2232 2.2232 2.4265 2.4265 2.8969 2.8969 3.6994 3.6994 4.4395 4.4395 4.5548 4.5548 7.6778 7.6778 7.9851 7.9851 8.2731 8.2731 10.3499 10.3499 k = 0.3019 0.5229 0.2967 ( 3638 PWs) bands (ev): -4.1919 -4.1919 -4.1354 -4.1354 2.1976 2.1976 2.4096 2.4096 2.9663 2.9663 3.7045 3.7045 4.4471 4.4471 4.5664 4.5664 7.6579 7.6579 7.9660 7.9660 8.3185 8.3185 10.2725 10.2725 k = 0.2956 0.5120 0.2967 ( 3638 PWs) bands (ev): -4.2024 -4.2024 -4.1407 -4.1407 2.1737 2.1737 2.3952 2.3952 3.0377 3.0377 3.7117 3.7117 4.4546 4.4546 4.5804 4.5804 7.6396 7.6396 7.9471 7.9471 8.3622 8.3622 10.1990 10.1990 k = 0.2893 0.5011 0.2967 ( 3638 PWs) bands (ev): -4.2134 -4.2134 -4.1485 -4.1485 2.1532 2.1532 2.3825 2.3825 3.1103 3.1103 3.7216 3.7216 4.4600 4.4600 4.5983 4.5983 7.6236 7.6236 7.9288 7.9288 8.4027 8.4027 10.1304 10.1304 k = 0.2830 0.4902 0.2967 ( 3630 PWs) bands (ev): -4.2250 -4.2250 -4.1592 -4.1592 2.1375 2.1375 2.3712 2.3712 3.1832 3.1832 3.7343 3.7343 4.4615 4.4615 4.6213 4.6213 7.6101 7.6101 7.9113 7.9113 8.4388 8.4388 10.0676 10.0676 k = 0.2767 0.4793 0.2967 ( 3622 PWs) bands (ev): -4.2372 -4.2372 -4.1725 -4.1725 2.1271 2.1271 2.3611 2.3611 3.2560 3.2560 3.7503 3.7503 4.4582 4.4582 4.6496 4.6496 7.5993 7.5993 7.8948 7.8948 8.4698 8.4698 10.0113 10.0113 k = 0.2704 0.4684 0.2967 ( 3632 PWs) bands (ev): -4.2500 -4.2500 -4.1887 -4.1887 2.1226 2.1226 2.3522 2.3522 3.3280 3.3280 3.7698 3.7698 4.4501 4.4501 4.6828 4.6828 7.5908 7.5908 7.8793 7.8793 8.4952 8.4952 9.9621 9.9621 k = 0.2642 0.4575 0.2967 ( 3626 PWs) bands (ev): -4.2633 -4.2633 -4.2076 -4.2076 2.1240 2.1240 2.3446 2.3446 3.3989 3.3989 3.7927 3.7927 4.4376 4.4376 4.7202 4.7202 7.5844 7.5844 7.8648 7.8648 8.5150 8.5150 9.9201 9.9201 k = 0.2579 0.4466 0.2967 ( 3626 PWs) bands (ev): -4.2772 -4.2772 -4.2292 -4.2292 2.1314 2.1314 2.3387 2.3387 3.4682 3.4682 3.8193 3.8193 4.4213 4.4213 4.7609 4.7609 7.5797 7.5797 7.8514 7.8514 8.5299 8.5299 9.8853 9.8853 k = 0.2516 0.4357 0.2967 ( 3618 PWs) bands (ev): -4.2916 -4.2916 -4.2534 -4.2534 2.1446 2.1446 2.3350 2.3350 3.5355 3.5355 3.8493 3.8493 4.4018 4.4018 4.8042 4.8042 7.5759 7.5759 7.8392 7.8392 8.5406 8.5406 9.8571 9.8571 k = 0.2453 0.4248 0.2967 ( 3626 PWs) bands (ev): -4.3068 -4.3068 -4.2799 -4.2799 2.1628 2.1628 2.3341 2.3341 3.6004 3.6004 3.8827 3.8827 4.3797 4.3797 4.8495 4.8495 7.5723 7.5723 7.8282 7.8282 8.5488 8.5488 9.8348 9.8348 k = 0.2390 0.4139 0.2967 ( 3618 PWs) bands (ev): -4.3232 -4.3232 -4.3080 -4.3080 2.1852 2.1852 2.3371 2.3371 3.6623 3.6623 3.9190 3.9190 4.3561 4.3561 4.8962 4.8962 7.5684 7.5684 7.8183 7.8183 8.5560 8.5560 9.8172 9.8172 k = 0.2327 0.4031 0.2967 ( 3618 PWs) bands (ev): -4.3455 -4.3455 -4.3329 -4.3329 2.2100 2.2100 2.3458 2.3458 3.7207 3.7207 3.9577 3.9577 4.3318 4.3318 4.9437 4.9437 7.5635 7.5635 7.8098 7.8098 8.5640 8.5640 9.8031 9.8031 k = 0.2264 0.3922 0.2967 ( 3614 PWs) bands (ev): -4.3770 -4.3770 -4.3510 -4.3510 2.2345 2.2345 2.3628 2.3628 3.7750 3.7750 3.9981 3.9981 4.3085 4.3085 4.9915 4.9915 7.5569 7.5569 7.8025 7.8025 8.5745 8.5745 9.7916 9.7916 k = 0.2201 0.3813 0.2967 ( 3626 PWs) bands (ev): -4.4120 -4.4120 -4.3679 -4.3679 2.2561 2.2561 2.3904 2.3904 3.8238 3.8238 4.0391 4.0391 4.2885 4.2885 5.0391 5.0391 7.5483 7.5483 7.7966 7.7966 8.5889 8.5889 9.7815 9.7815 k = 0.2138 0.3704 0.2967 ( 3634 PWs) bands (ev): -4.4490 -4.4490 -4.3848 -4.3848 2.2743 2.2743 2.4291 2.4291 3.8654 3.8654 4.0791 4.0791 4.2754 4.2754 5.0859 5.0859 7.5377 7.5377 7.7923 7.7923 8.6081 8.6081 9.7721 9.7721 k = 0.2075 0.3595 0.2967 ( 3634 PWs) bands (ev): -4.4876 -4.4876 -4.4018 -4.4018 2.2903 2.2903 2.4772 2.4772 3.8967 3.8967 4.1160 4.1160 4.2745 4.2745 5.1314 5.1314 7.5251 7.5251 7.7897 7.7897 8.6327 8.6327 9.7628 9.7628 k = 0.2013 0.3486 0.2967 ( 3630 PWs) bands (ev): -4.5275 -4.5275 -4.4190 -4.4190 2.3059 2.3059 2.5325 2.5325 3.9150 3.9150 4.1484 4.1484 4.2903 4.2903 5.1751 5.1751 7.5107 7.5107 7.7890 7.7890 8.6627 8.6627 9.7533 9.7534 k = 0.1950 0.3377 0.2967 ( 3620 PWs) bands (ev): -4.5686 -4.5686 -4.4363 -4.4363 2.3223 2.3223 2.5932 2.5932 3.9192 3.9192 4.1775 4.1775 4.3230 4.3230 5.2164 5.2164 7.4951 7.4951 7.7905 7.7905 8.6977 8.6977 9.7436 9.7437 k = 0.1887 0.3268 0.2967 ( 3620 PWs) bands (ev): -4.6105 -4.6105 -4.4538 -4.4538 2.3405 2.3405 2.6576 2.6576 3.9118 3.9118 4.2058 4.2058 4.3684 4.3684 5.2549 5.2549 7.4787 7.4787 7.7943 7.7943 8.7370 8.7370 9.7339 9.7339 k = 0.1824 0.3159 0.2967 ( 3624 PWs) bands (ev): -4.6531 -4.6531 -4.4713 -4.4713 2.3607 2.3607 2.7243 2.7243 3.8969 3.8969 4.2341 4.2341 4.4221 4.4221 5.2901 5.2901 7.4620 7.4620 7.8005 7.8005 8.7796 8.7796 9.7247 9.7247 k = 0.1761 0.3050 0.2967 ( 3632 PWs) bands (ev): -4.6961 -4.6961 -4.4889 -4.4889 2.3833 2.3833 2.7917 2.7917 3.8791 3.8791 4.2618 4.2618 4.4817 4.4817 5.3215 5.3215 7.4456 7.4456 7.8091 7.8091 8.8240 8.8240 9.7167 9.7167 k = 0.1698 0.2941 0.2967 ( 3624 PWs) bands (ev): -4.7393 -4.7393 -4.5064 -4.5064 2.4085 2.4085 2.8579 2.8579 3.8617 3.8617 4.2883 4.2883 4.5456 4.5456 5.3489 5.3489 7.4299 7.4299 7.8199 7.8199 8.8687 8.8687 9.7112 9.7112 k = 0.1635 0.2832 0.2967 ( 3628 PWs) bands (ev): -4.7825 -4.7825 -4.5238 -4.5238 2.4363 2.4363 2.9208 2.9208 3.8479 3.8479 4.3135 4.3135 4.6130 4.6130 5.3719 5.3719 7.4151 7.4151 7.8327 7.8327 8.9114 8.9114 9.7097 9.7097 k = 0.1572 0.2723 0.2967 ( 3628 PWs) bands (ev): -4.8256 -4.8256 -4.5411 -4.5411 2.4668 2.4668 2.9779 2.9779 3.8402 3.8402 4.3377 4.3377 4.6830 4.6830 5.3906 5.3906 7.4015 7.4015 7.8468 7.8468 8.9500 8.9500 9.7139 9.7139 k = 0.1509 0.2614 0.2967 ( 3632 PWs) bands (ev): -4.8684 -4.8684 -4.5583 -4.5583 2.5000 2.5000 3.0264 3.0264 3.8410 3.8410 4.3617 4.3617 4.7551 4.7551 5.4049 5.4049 7.3893 7.3893 7.8616 7.8616 8.9818 8.9818 9.7258 9.7259 k = 0.1447 0.2505 0.2967 ( 3628 PWs) bands (ev): -4.9106 -4.9106 -4.5752 -4.5752 2.5359 2.5359 3.0642 3.0642 3.8515 3.8515 4.3868 4.3868 4.8284 4.8284 5.4153 5.4153 7.3784 7.3784 7.8761 7.8761 9.0045 9.0045 9.7461 9.7461 k = 0.1384 0.2397 0.2967 ( 3640 PWs) bands (ev): -4.9522 -4.9522 -4.5918 -4.5918 2.5742 2.5742 3.0899 3.0899 3.8715 3.8715 4.4145 4.4145 4.9021 4.9021 5.4226 5.4226 7.3687 7.3687 7.8891 7.8891 9.0167 9.0167 9.7457 9.7457 k = 0.1321 0.2288 0.2967 ( 3646 PWs) bands (ev): -4.9929 -4.9929 -4.6081 -4.6081 2.6149 2.6149 3.1039 3.1039 3.8990 3.8990 4.4470 4.4470 4.9749 4.9749 5.4282 5.4282 7.3603 7.3603 7.8993 7.8993 9.0178 9.0178 9.7129 9.7129 k = 0.1258 0.2179 0.2967 ( 3640 PWs) bands (ev): -5.0326 -5.0326 -4.6240 -4.6240 2.6576 2.6576 3.1077 3.1077 3.9302 3.9302 4.4862 4.4862 5.0445 5.0445 5.4346 5.4346 7.3529 7.3529 7.9053 7.9053 9.0083 9.0083 9.6880 9.6880 k = 0.1195 0.2070 0.2967 ( 3644 PWs) bands (ev): -5.0712 -5.0712 -4.6394 -4.6394 2.7019 2.7019 3.1041 3.1041 3.9610 3.9610 4.5339 4.5339 5.1074 5.1074 5.4461 5.4461 7.3464 7.3464 7.9059 7.9059 8.9893 8.9893 9.6743 9.6743 k = 0.1132 0.1961 0.2967 ( 3642 PWs) bands (ev): -5.1086 -5.1086 -4.6544 -4.6544 2.7468 2.7468 3.0959 3.0959 3.9878 3.9878 4.5903 4.5903 5.1587 5.1587 5.4688 5.4688 7.3405 7.3405 7.8998 7.8998 8.9620 8.9620 9.6729 9.6729 k = 0.1069 0.1852 0.2967 ( 3642 PWs) bands (ev): -5.1445 -5.1445 -4.6689 -4.6689 2.7909 2.7909 3.0866 3.0866 4.0087 4.0087 4.6533 4.6533 5.1949 5.1949 5.5084 5.5084 7.3350 7.3350 7.8865 7.8865 8.9276 8.9276 9.6844 9.6844 k = 0.1006 0.1743 0.2967 ( 3638 PWs) bands (ev): -5.1790 -5.1790 -4.6828 -4.6828 2.8314 2.8314 3.0805 3.0805 4.0234 4.0234 4.7184 4.7184 5.2192 5.2192 5.5656 5.5656 7.3298 7.3298 7.8655 7.8655 8.8869 8.8869 9.7088 9.7088 k = 0.0943 0.1634 0.2967 ( 3638 PWs) bands (ev): -5.2119 -5.2119 -4.6960 -4.6960 2.8632 2.8632 3.0838 3.0838 4.0324 4.0324 4.7775 4.7775 5.2418 5.2418 5.6364 5.6364 7.3245 7.3245 7.8371 7.8371 8.8408 8.8408 9.7457 9.7457 k = 0.0881 0.1525 0.2967 ( 3646 PWs) bands (ev): -5.2431 -5.2431 -4.7087 -4.7087 2.8809 2.8809 3.1026 3.1026 4.0367 4.0367 4.8204 4.8204 5.2758 5.2758 5.7161 5.7161 7.3189 7.3189 7.8018 7.8018 8.7896 8.7896 9.7943 9.7943 k = 0.0818 0.1416 0.2967 ( 3646 PWs) bands (ev): -5.2725 -5.2725 -4.7206 -4.7206 2.8836 2.8836 3.1384 3.1384 4.0374 4.0374 4.8390 4.8390 5.3308 5.3308 5.8016 5.8016 7.3127 7.3127 7.7605 7.7605 8.7340 8.7340 9.8531 9.8531 k = 0.0755 0.1307 0.2967 ( 3646 PWs) bands (ev): -5.3001 -5.3001 -4.7318 -4.7318 2.8759 2.8759 3.1871 3.1871 4.0356 4.0356 4.8329 4.8329 5.4076 5.4076 5.8911 5.8911 7.3055 7.3055 7.7141 7.7141 8.6742 8.6742 9.9209 9.9209 k = 0.0692 0.1198 0.2967 ( 3648 PWs) bands (ev): -5.3257 -5.3257 -4.7422 -4.7422 2.8626 2.8626 3.2440 3.2440 4.0320 4.0320 4.8074 4.8074 5.5006 5.5006 5.9835 5.9835 7.2968 7.2968 7.6636 7.6636 8.6109 8.6109 9.9960 9.9960 k = 0.0629 0.1089 0.2967 ( 3640 PWs) bands (ev): -5.3493 -5.3493 -4.7518 -4.7518 2.8469 2.8469 3.3060 3.3060 4.0275 4.0275 4.7684 4.7684 5.6034 5.6034 6.0781 6.0781 7.2859 7.2859 7.6103 7.6103 8.5444 8.5444 10.0766 10.0766 k = 0.0566 0.0980 0.2967 ( 3636 PWs) bands (ev): -5.3708 -5.3708 -4.7606 -4.7606 2.8307 2.8307 3.3714 3.3714 4.0225 4.0225 4.7200 4.7200 5.7111 5.7111 6.1746 6.1746 7.2722 7.2722 7.5553 7.5553 8.4755 8.4755 10.1610 10.1610 k = 0.0503 0.0871 0.2967 ( 3636 PWs) bands (ev): -5.3902 -5.3902 -4.7686 -4.7686 2.8148 2.8148 3.4388 3.4388 4.0178 4.0178 4.6649 4.6649 5.8204 5.8204 6.2726 6.2726 7.2544 7.2544 7.4998 7.4998 8.4051 8.4051 10.2474 10.2474 k = 0.0440 0.0763 0.2967 ( 3640 PWs) bands (ev): -5.4075 -5.4075 -4.7757 -4.7757 2.8000 2.8000 3.5075 3.5075 4.0138 4.0138 4.6049 4.6049 5.9285 5.9285 6.3718 6.3718 7.2313 7.2313 7.4452 7.4452 8.3344 8.3344 10.3336 10.3336 k = 0.0377 0.0654 0.2967 ( 3640 PWs) bands (ev): -5.4225 -5.4225 -4.7818 -4.7818 2.7866 2.7866 3.5764 3.5764 4.0114 4.0114 4.5412 4.5412 6.0333 6.0333 6.4718 6.4718 7.2015 7.2015 7.3926 7.3926 8.2650 8.2650 10.4173 10.4173 k = 0.0314 0.0545 0.2967 ( 3640 PWs) bands (ev): -5.4353 -5.4353 -4.7871 -4.7871 2.7749 2.7749 3.6441 3.6441 4.0113 4.0113 4.4748 4.4748 6.1325 6.1325 6.5718 6.5718 7.1647 7.1647 7.3422 7.3422 8.1990 8.1990 10.4957 10.4957 k = 0.0252 0.0436 0.2967 ( 3636 PWs) bands (ev): -5.4458 -5.4458 -4.7914 -4.7914 2.7652 2.7652 3.7085 3.7085 4.0155 4.0155 4.4068 4.4068 6.2240 6.2240 6.6709 6.6709 7.1223 7.1223 7.2927 7.2927 8.1389 8.1389 10.5655 10.5655 k = 0.0189 0.0327 0.2967 ( 3638 PWs) bands (ev): -5.4540 -5.4540 -4.7948 -4.7948 2.7574 2.7574 3.7662 3.7662 4.0266 4.0266 4.3380 4.3380 6.3046 6.3046 6.7676 6.7676 7.0780 7.0780 7.2413 7.2413 8.0878 8.0878 10.6232 10.6232 k = 0.0126 0.0218 0.2967 ( 3640 PWs) bands (ev): -5.4598 -5.4598 -4.7972 -4.7972 2.7519 2.7519 3.8118 3.8118 4.0489 4.0489 4.2700 4.2700 6.3701 6.3701 6.8596 6.8596 7.0374 7.0374 7.1859 7.1859 8.0485 8.0485 10.6659 10.6659 k = 0.0063 0.0109 0.2967 ( 3640 PWs) bands (ev): -5.4634 -5.4634 -4.7986 -4.7986 2.7485 2.7485 3.8401 3.8401 4.0852 4.0852 4.2053 4.2053 6.4141 6.4141 6.9421 6.9421 7.0078 7.0078 7.1269 7.1269 8.0237 8.0237 10.6920 10.6920 k = 0.0000 0.0000 0.2967 ( 3640 PWs) bands (ev): -5.4645 -5.4645 -4.7991 -4.7991 2.7474 2.7474 3.8495 3.8495 4.1205 4.1205 4.1605 4.1605 6.4299 6.4299 6.9894 6.9894 6.9968 6.9968 7.0879 7.0879 8.0153 8.0153 10.7007 10.7007 k = 0.5000 0.2887 0.2967 ( 3612 PWs) bands (ev): -4.4387 -4.4387 -4.0786 -4.0786 1.4349 1.4349 2.3576 2.3576 3.6606 3.6606 4.0078 4.0078 5.1540 5.1540 5.7580 5.7580 6.2652 6.2652 8.3568 8.3568 8.7253 8.7253 10.3401 10.3401 k = 0.5000 0.2887 0.2843 ( 3612 PWs) bands (ev): -4.4384 -4.4384 -4.0790 -4.0790 1.4353 1.4353 2.3593 2.3593 3.6606 3.6606 4.0079 4.0079 5.1500 5.1500 5.7532 5.7532 6.2695 6.2695 8.3568 8.3568 8.7253 8.7253 10.3428 10.3428 k = 0.5000 0.2887 0.2720 ( 3620 PWs) bands (ev): -4.4376 -4.4376 -4.0803 -4.0803 1.4365 1.4365 2.3646 2.3646 3.6608 3.6608 4.0081 4.0081 5.1380 5.1380 5.7393 5.7393 6.2817 6.2817 8.3569 8.3569 8.7255 8.7255 10.3509 10.3509 k = 0.5000 0.2887 0.2596 ( 3624 PWs) bands (ev): -4.4361 -4.4361 -4.0824 -4.0824 1.4385 1.4385 2.3734 2.3734 3.6610 3.6610 4.0085 4.0085 5.1182 5.1182 5.7181 5.7181 6.3002 6.3002 8.3570 8.3570 8.7258 8.7258 10.3643 10.3643 k = 0.5000 0.2887 0.2472 ( 3634 PWs) bands (ev): -4.4341 -4.4341 -4.0853 -4.0853 1.4412 1.4412 2.3857 2.3857 3.6613 3.6613 4.0092 4.0092 5.0908 5.0908 5.6915 5.6915 6.3231 6.3231 8.3572 8.3572 8.7263 8.7263 10.3826 10.3826 k = 0.5000 0.2887 0.2349 ( 3634 PWs) bands (ev): -4.4315 -4.4315 -4.0890 -4.0890 1.4446 1.4446 2.4014 2.4014 3.6615 3.6615 4.0102 4.0102 5.0560 5.0560 5.6614 5.6614 6.3486 6.3486 8.3574 8.3574 8.7268 8.7268 10.4053 10.4053 k = 0.5000 0.2887 0.2225 ( 3632 PWs) bands (ev): -4.4283 -4.4283 -4.0935 -4.0935 1.4487 1.4487 2.4206 2.4206 3.6617 3.6617 4.0115 4.0115 5.0142 5.0142 5.6293 5.6293 6.3751 6.3751 8.3577 8.3577 8.7274 8.7274 10.4302 10.4302 k = 0.5000 0.2887 0.2102 ( 3626 PWs) bands (ev): -4.4246 -4.4246 -4.0987 -4.0987 1.4532 1.4532 2.4430 2.4430 3.6617 3.6617 4.0133 4.0133 4.9661 4.9661 5.5963 5.5963 6.4015 6.4015 8.3580 8.3580 8.7281 8.7281 10.4424 10.4424 k = 0.5000 0.2887 0.1978 ( 3622 PWs) bands (ev): -4.4204 -4.4204 -4.1046 -4.1046 1.4583 1.4583 2.4686 2.4686 3.6615 3.6615 4.0157 4.0157 4.9124 4.9124 5.5630 5.5630 6.4271 6.4271 8.3583 8.3583 8.7289 8.7289 10.4218 10.4218 k = 0.5000 0.2887 0.1854 ( 3622 PWs) bands (ev): -4.4156 -4.4156 -4.1112 -4.1112 1.4637 1.4637 2.4973 2.4973 3.6611 3.6611 4.0187 4.0187 4.8539 4.8539 5.5300 5.5300 6.4513 6.4513 8.3586 8.3586 8.7297 8.7297 10.3934 10.3934 k = 0.5000 0.2887 0.1731 ( 3620 PWs) bands (ev): -4.4104 -4.4104 -4.1183 -4.1183 1.4694 1.4694 2.5289 2.5289 3.6604 3.6604 4.0223 4.0223 4.7913 4.7913 5.4975 5.4975 6.4737 6.4737 8.3589 8.3589 8.7305 8.7305 10.3650 10.3650 k = 0.5000 0.2887 0.1607 ( 3614 PWs) bands (ev): -4.4047 -4.4047 -4.1259 -4.1259 1.4752 1.4752 2.5632 2.5632 3.6594 3.6594 4.0265 4.0265 4.7256 4.7256 5.4657 5.4657 6.4941 6.4941 8.3592 8.3592 8.7314 8.7314 10.3379 10.3379 k = 0.5000 0.2887 0.1483 ( 3614 PWs) bands (ev): -4.3986 -4.3986 -4.1340 -4.1340 1.4811 1.4811 2.6000 2.6000 3.6582 3.6582 4.0314 4.0314 4.6576 4.6576 5.4349 5.4349 6.5125 6.5125 8.3595 8.3595 8.7322 8.7322 10.3124 10.3124 k = 0.5000 0.2887 0.1360 ( 3624 PWs) bands (ev): -4.3921 -4.3921 -4.1425 -4.1425 1.4870 1.4870 2.6389 2.6389 3.6567 3.6567 4.0368 4.0368 4.5882 4.5882 5.4052 5.4052 6.5287 6.5287 8.3598 8.3598 8.7330 8.7330 10.2888 10.2888 k = 0.5000 0.2887 0.1236 ( 3636 PWs) bands (ev): -4.3853 -4.3853 -4.1513 -4.1513 1.4928 1.4928 2.6796 2.6796 3.6550 3.6550 4.0426 4.0426 4.5182 4.5182 5.3768 5.3768 6.5428 6.5428 8.3600 8.3600 8.7338 8.7338 10.2673 10.2673 k = 0.5000 0.2887 0.1113 ( 3628 PWs) bands (ev): -4.3782 -4.3782 -4.1602 -4.1602 1.4983 1.4983 2.7215 2.7215 3.6533 3.6533 4.0487 4.0487 4.4486 4.4486 5.3500 5.3500 6.5550 6.5550 8.3603 8.3603 8.7345 8.7345 10.2479 10.2479 k = 0.5000 0.2887 0.0989 ( 3628 PWs) bands (ev): -4.3709 -4.3709 -4.1693 -4.1693 1.5035 1.5035 2.7641 2.7641 3.6517 3.6517 4.0547 4.0547 4.3804 4.3804 5.3250 5.3250 6.5654 6.5654 8.3605 8.3605 8.7352 8.7352 10.2306 10.2306 k = 0.5000 0.2887 0.0865 ( 3626 PWs) bands (ev): -4.3635 -4.3635 -4.1783 -4.1783 1.5084 1.5084 2.8066 2.8066 3.6502 3.6502 4.0605 4.0605 4.3147 4.3147 5.3021 5.3021 6.5740 6.5740 8.3607 8.3607 8.7358 8.7358 10.2155 10.2155 k = 0.5000 0.2887 0.0742 ( 3612 PWs) bands (ev): -4.3562 -4.3562 -4.1872 -4.1872 1.5127 1.5127 2.8480 2.8480 3.6490 3.6490 4.0656 4.0656 4.2529 4.2529 5.2814 5.2814 6.5811 6.5811 8.3609 8.3609 8.7363 8.7363 10.2025 10.2025 k = 0.5000 0.2887 0.0618 ( 3616 PWs) bands (ev): -4.3491 -4.3491 -4.1956 -4.1956 1.5165 1.5165 2.8873 2.8873 3.6482 3.6482 4.0690 4.0690 4.1971 4.1971 5.2634 5.2634 6.5868 6.5868 8.3610 8.3610 8.7368 8.7368 10.1915 10.1915 k = 0.5000 0.2887 0.0494 ( 3616 PWs) bands (ev): -4.3424 -4.3424 -4.2033 -4.2033 1.5197 1.5197 2.9229 2.9229 3.6478 3.6478 4.0689 4.0689 4.1506 4.1506 5.2482 5.2482 6.5913 6.5913 8.3611 8.3611 8.7372 8.7372 10.1827 10.1827 k = 0.5000 0.2887 0.0371 ( 3610 PWs) bands (ev): -4.3365 -4.3365 -4.2101 -4.2101 1.5222 1.5222 2.9533 2.9533 3.6479 3.6479 4.0603 4.0603 4.1198 4.1198 5.2361 5.2361 6.5946 6.5946 8.3612 8.3612 8.7374 8.7374 10.1758 10.1758 k = 0.5000 0.2887 0.0247 ( 3606 PWs) bands (ev): -4.3318 -4.3318 -4.2154 -4.2154 1.5241 1.5241 2.9767 2.9767 3.6483 3.6483 4.0426 4.0426 4.1075 4.1075 5.2273 5.2273 6.5969 6.5969 8.3613 8.3613 8.7377 8.7377 10.1709 10.1709 k = 0.5000 0.2887 0.0124 ( 3602 PWs) bands (ev): -4.3287 -4.3287 -4.2189 -4.2189 1.5252 1.5252 2.9916 2.9916 3.6487 3.6487 4.0268 4.0268 4.1043 4.1043 5.2220 5.2220 6.5982 6.5982 8.3613 8.3613 8.7378 8.7378 10.1680 10.1680 k = 0.5000 0.2887-0.0000 ( 3602 PWs) bands (ev): -4.3277 -4.3277 -4.2201 -4.2201 1.5256 1.5256 2.9967 2.9967 3.6489 3.6489 4.0208 4.0208 4.1037 4.1037 5.2202 5.2202 6.5987 6.5987 8.3613 8.3613 8.7378 8.7378 10.1670 10.1670 k = 0.3333 0.5774-0.0000 ( 3624 PWs) bands (ev): -4.1560 -4.1560 -4.1408 -4.1408 2.3091 2.3091 2.4733 2.4733 2.8180 2.8180 3.9479 3.9479 4.0465 4.0465 4.4184 4.4184 7.6937 7.6937 8.5701 8.5701 8.7039 8.7039 9.8002 9.8021 k = 0.3333 0.5774 0.0124 ( 3618 PWs) bands (ev): -4.1560 -4.1560 -4.1408 -4.1408 2.3101 2.3101 2.4723 2.4723 2.8166 2.8166 3.9496 3.9496 4.0482 4.0482 4.4167 4.4167 7.6939 7.6939 8.5670 8.5670 8.7005 8.7005 9.8041 9.8041 k = 0.3333 0.5774 0.0247 ( 3618 PWs) bands (ev): -4.1560 -4.1560 -4.1408 -4.1408 2.3131 2.3131 2.4695 2.4695 2.8123 2.8123 3.9545 3.9545 4.0534 4.0534 4.4117 4.4117 7.6946 7.6946 8.5579 8.5579 8.6907 8.6907 9.8159 9.8167 k = 0.3333 0.5774 0.0371 ( 3621 PWs) bands (ev): -4.1560 -4.1560 -4.1408 -4.1408 2.3182 2.3182 2.4650 2.4650 2.8054 2.8054 3.9622 3.9622 4.0618 4.0618 4.4035 4.4035 7.6958 7.6958 8.5430 8.5430 8.6748 8.6748 9.8356 9.8380 k = 0.3333 0.5774 0.0494 ( 3624 PWs) bands (ev): -4.1559 -4.1559 -4.1407 -4.1407 2.3252 2.3252 2.4588 2.4588 2.7962 2.7962 3.9721 3.9721 4.0733 4.0733 4.3928 4.3928 7.6974 7.6974 8.5232 8.5232 8.6537 8.6537 9.8616 9.8644 k = 0.3333 0.5774 0.0618 ( 3618 PWs) bands (ev): -4.1559 -4.1559 -4.1407 -4.1407 2.3342 2.3342 2.4511 2.4511 2.7849 2.7849 3.9833 3.9833 4.0878 4.0878 4.3803 4.3803 7.6993 7.6993 8.4990 8.4990 8.6281 8.6281 9.8932 9.8935 k = 0.3333 0.5774 0.0742 ( 3609 PWs) bands (ev): -4.1558 -4.1558 -4.1407 -4.1407 2.3449 2.3449 2.4421 2.4421 2.7719 2.7719 3.9945 3.9945 4.1048 4.1048 4.3671 4.3671 7.7016 7.7016 8.4713 8.4713 8.5989 8.5989 9.9306 9.9306 k = 0.3333 0.5774 0.0865 ( 3615 PWs) bands (ev): -4.1557 -4.1557 -4.1406 -4.1406 2.3573 2.3573 2.4320 2.4320 2.7578 2.7578 4.0042 4.0042 4.1241 4.1241 4.3545 4.3545 7.7041 7.7041 8.4408 8.4408 8.5671 8.5671 9.9730 9.9817 k = 0.3333 0.5774 0.0989 ( 3621 PWs) bands (ev): -4.1556 -4.1556 -4.1405 -4.1405 2.3712 2.3712 2.4211 2.4211 2.7429 2.7429 4.0104 4.0104 4.1453 4.1453 4.3445 4.3445 7.7068 7.7068 8.4084 8.4084 8.5333 8.5333 10.0180 10.0180 k = 0.3333 0.5774 0.1113 ( 3621 PWs) bands (ev): -4.1555 -4.1555 -4.1405 -4.1405 2.3864 2.3864 2.4096 2.4096 2.7277 2.7277 4.0113 4.0113 4.1681 4.1681 4.3387 4.3387 7.7097 7.7097 8.3746 8.3746 8.4984 8.4984 10.0666 10.0666 k = 0.3333 0.5774 0.1236 ( 3621 PWs) bands (ev): -4.1554 -4.1554 -4.1404 -4.1404 2.3977 2.3977 2.4027 2.4027 2.7128 2.7128 4.0052 4.0052 4.1919 4.1919 4.3387 4.3387 7.7127 7.7127 8.3402 8.3402 8.4629 8.4629 10.1175 10.1175 k = 0.3333 0.5774 0.1360 ( 3636 PWs) bands (ev): -4.1553 -4.1553 -4.1403 -4.1403 2.3856 2.3856 2.4197 2.4197 2.6984 2.6984 3.9918 3.9918 4.2165 4.2165 4.3448 4.3448 7.7157 7.7157 8.3057 8.3057 8.4274 8.4274 10.1701 10.1703 k = 0.3333 0.5774 0.1483 ( 3630 PWs) bands (ev): -4.1552 -4.1552 -4.1403 -4.1403 2.3736 2.3736 2.4369 2.4369 2.6854 2.6854 3.9717 3.9717 4.2414 4.2414 4.3565 4.3565 7.7186 7.7186 8.2716 8.2716 8.3925 8.3925 10.2236 10.2237 k = 0.3333 0.5774 0.1607 ( 3618 PWs) bands (ev): -4.1550 -4.1550 -4.1402 -4.1402 2.3618 2.3618 2.4537 2.4537 2.6741 2.6741 3.9463 3.9463 4.2662 4.2662 4.3724 4.3724 7.7215 7.7215 8.2385 8.2385 8.3586 8.3586 10.2775 10.2775 k = 0.3333 0.5774 0.1731 ( 3630 PWs) bands (ev): -4.1549 -4.1549 -4.1401 -4.1401 2.3505 2.3505 2.4693 2.4693 2.6654 2.6654 3.9173 3.9173 4.2905 4.2905 4.3910 4.3910 7.7243 7.7243 8.2067 8.2067 8.3261 8.3261 10.3310 10.3311 k = 0.3333 0.5774 0.1854 ( 3642 PWs) bands (ev): -4.1548 -4.1548 -4.1401 -4.1401 2.3397 2.3397 2.4829 2.4829 2.6601 2.6601 3.8861 3.8861 4.3139 4.3139 4.4110 4.4110 7.7270 7.7270 8.1766 8.1766 8.2954 8.2954 10.3836 10.3836 k = 0.3333 0.5774 0.1978 ( 3642 PWs) bands (ev): -4.1547 -4.1547 -4.1400 -4.1400 2.3298 2.3298 2.4935 2.4935 2.6587 2.6587 3.8540 3.8540 4.3360 4.3360 4.4313 4.4313 7.7294 7.7294 8.1486 8.1486 8.2669 8.2669 10.4343 10.4343 k = 0.3333 0.5774 0.2102 ( 3636 PWs) bands (ev): -4.1546 -4.1546 -4.1399 -4.1399 2.3206 2.3206 2.5007 2.5007 2.6615 2.6615 3.8224 3.8224 4.3565 4.3565 4.4509 4.4509 7.7316 7.7316 8.1231 8.1231 8.2409 8.2409 10.4824 10.4824 k = 0.3333 0.5774 0.2225 ( 3645 PWs) bands (ev): -4.1545 -4.1545 -4.1399 -4.1399 2.3125 2.3125 2.5045 2.5045 2.6679 2.6679 3.7921 3.7921 4.3750 4.3750 4.4692 4.4692 7.7336 7.7336 8.1002 8.1002 8.2177 8.2177 10.5270 10.5270 k = 0.3333 0.5774 0.2349 ( 3651 PWs) bands (ev): -4.1545 -4.1545 -4.1398 -4.1398 2.3055 2.3055 2.5058 2.5058 2.6767 2.6767 3.7644 3.7644 4.3912 4.3912 4.4857 4.4857 7.7353 7.7353 8.0805 8.0805 8.1975 8.1975 10.5671 10.5671 k = 0.3333 0.5774 0.2472 ( 3633 PWs) bands (ev): -4.1544 -4.1544 -4.1398 -4.1398 2.2996 2.2996 2.5054 2.5054 2.6864 2.6864 3.7401 3.7401 4.4048 4.4048 4.4997 4.4997 7.7367 7.7367 8.0639 8.0639 8.1807 8.1807 10.6018 10.6018 k = 0.3333 0.5774 0.2596 ( 3642 PWs) bands (ev): -4.1543 -4.1543 -4.1398 -4.1398 2.2950 2.2950 2.5043 2.5043 2.6956 2.6956 3.7201 3.7201 4.4157 4.4157 4.5110 4.5110 7.7378 7.7378 8.0508 8.0508 8.1674 8.1674 10.6300 10.6300 k = 0.3333 0.5774 0.2720 ( 3642 PWs) bands (ev): -4.1543 -4.1543 -4.1397 -4.1397 2.2916 2.2916 2.5031 2.5031 2.7031 2.7031 3.7052 3.7052 4.4236 4.4236 4.5192 4.5192 7.7386 7.7386 8.0414 8.0414 8.1578 8.1578 10.6509 10.6509 k = 0.3333 0.5774 0.2843 ( 3642 PWs) bands (ev): -4.1543 -4.1543 -4.1397 -4.1397 2.2896 2.2896 2.5022 2.5022 2.7079 2.7079 3.6959 3.6959 4.4284 4.4284 4.5243 4.5243 7.7391 7.7391 8.0357 8.0357 8.1520 8.1520 10.6637 10.6637 k = 0.3333 0.5774 0.2967 ( 3642 PWs) bands (ev): -4.1543 -4.1543 -4.1397 -4.1397 2.2890 2.2890 2.5019 2.5019 2.7095 2.7095 3.6928 3.6928 4.4300 4.4300 4.5259 4.5259 7.7393 7.7393 8.0338 8.0338 8.1501 8.1501 10.6680 10.6681 Writing output data file ZrTe2.save init_run : 0.11s CPU 0.21s WALL ( 1 calls) electrons : 64.80s CPU 66.84s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 64.80s CPU 66.83s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.02s CPU 0.03s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.04s WALL ( 333 calls) cegterg : 59.37s CPU 60.29s WALL ( 527 calls) Called by sum_band: Called by *egterg: h_psi : 33.61s CPU 34.22s WALL ( 9337 calls) s_psi : 1.31s CPU 1.37s WALL ( 9337 calls) g_psi : 0.10s CPU 0.12s WALL ( 8477 calls) cdiaghg : 23.29s CPU 23.68s WALL ( 8810 calls) cegterg:over : 1.71s CPU 1.80s WALL ( 8477 calls) cegterg:upda : 1.44s CPU 1.45s WALL ( 8477 calls) cegterg:last : 0.85s CPU 0.80s WALL ( 1449 calls) cdiaghg:chol : 1.22s CPU 1.24s WALL ( 8810 calls) cdiaghg:inve : 0.45s CPU 0.39s WALL ( 8810 calls) cdiaghg:para : 1.52s CPU 1.57s WALL ( 17620 calls) Called by h_psi: h_psi:vloc : 30.09s CPU 30.82s WALL ( 9337 calls) h_psi:vnl : 3.46s CPU 3.34s WALL ( 9337 calls) add_vuspsi : 1.86s CPU 1.77s WALL ( 9337 calls) General routines calbec : 1.57s CPU 1.54s WALL ( 9337 calls) fft : 0.00s CPU 0.00s WALL ( 15 calls) fftw : 28.50s CPU 29.24s WALL ( 437964 calls) davcio : 0.11s CPU 0.11s WALL ( 666 calls) Parallel routines fft_scatter : 11.11s CPU 11.46s WALL ( 437979 calls) PWSCF : 1m12.68s CPU 2m10.04s WALL This run was terminated on: 21:19:32 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=