Program PWSCF v.5.1.1 starts on 18Jul2015 at 15:35: 7 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./AlAs.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 9 9 2 275 257 38 Max 10 10 3 284 274 49 Sum 475 451 139 13429 12661 2189 bravais-lattice index = 14 lattice parameter (alat) = 7.5192 a.u. unit-cell volume = 601.1570 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 29.0000 Ry charge density cutoff = 121.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.519220 celldm(2)= 1.000000 celldm(3)= 1.632822 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 1.632822 ) 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 0.612437 ) PseudoPot. # 1 for As read from file: /home/autes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Al read from file: /home/autes/Pseudo/Al.rel-pbe-nl-rrkjus_psl.1.0.0.UPF MD5 check sum: d18dd1d035d87b93e5ebab176be81bd5 Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) Al 3.00 26.98150 Al( 1.00) 6 Sym. Ops. (no inversion) found (note: 6 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 0 ) ( 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 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 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 inv. 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 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 Cartesian axes number of k points= 336 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029762 k( 2) = ( 0.0108696 0.0062755 -0.0000000), wk = 0.0029762 k( 3) = ( 0.0217391 0.0125511 -0.0000000), wk = 0.0029762 k( 4) = ( 0.0326087 0.0188266 -0.0000000), wk = 0.0029762 k( 5) = ( 0.0434783 0.0251022 -0.0000000), wk = 0.0029762 k( 6) = ( 0.0543478 0.0313777 -0.0000000), wk = 0.0029762 k( 7) = ( 0.0652174 0.0376533 -0.0000000), wk = 0.0029762 k( 8) = ( 0.0760870 0.0439288 -0.0000000), wk = 0.0029762 k( 9) = ( 0.0869565 0.0502044 -0.0000000), wk = 0.0029762 k( 10) = ( 0.0978261 0.0564799 -0.0000000), wk = 0.0029762 k( 11) = ( 0.1086957 0.0627555 -0.0000000), wk = 0.0029762 k( 12) = ( 0.1195652 0.0690310 -0.0000000), wk = 0.0029762 k( 13) = ( 0.1304348 0.0753066 -0.0000000), wk = 0.0029762 k( 14) = ( 0.1413043 0.0815821 -0.0000000), wk = 0.0029762 k( 15) = ( 0.1521739 0.0878576 -0.0000000), wk = 0.0029762 k( 16) = ( 0.1630435 0.0941332 -0.0000000), wk = 0.0029762 k( 17) = ( 0.1739130 0.1004087 -0.0000000), wk = 0.0029762 k( 18) = ( 0.1847826 0.1066843 -0.0000000), wk = 0.0029762 k( 19) = ( 0.1956522 0.1129598 -0.0000000), wk = 0.0029762 k( 20) = ( 0.2065217 0.1192354 -0.0000000), wk = 0.0029762 k( 21) = ( 0.2173913 0.1255109 -0.0000000), wk = 0.0029762 k( 22) = ( 0.2282609 0.1317865 -0.0000000), wk = 0.0029762 k( 23) = ( 0.2391304 0.1380620 -0.0000000), wk = 0.0029762 k( 24) = ( 0.2500000 0.1443376 -0.0000000), wk = 0.0029762 k( 25) = ( 0.2608696 0.1506131 -0.0000000), wk = 0.0029762 k( 26) = ( 0.2717391 0.1568887 -0.0000000), wk = 0.0029762 k( 27) = ( 0.2826087 0.1631642 -0.0000000), wk = 0.0029762 k( 28) = ( 0.2934783 0.1694398 -0.0000000), wk = 0.0029762 k( 29) = ( 0.3043478 0.1757153 -0.0000000), wk = 0.0029762 k( 30) = ( 0.3152174 0.1819908 -0.0000000), wk = 0.0029762 k( 31) = ( 0.3260870 0.1882664 -0.0000000), wk = 0.0029762 k( 32) = ( 0.3369565 0.1945419 -0.0000000), wk = 0.0029762 k( 33) = ( 0.3478261 0.2008175 -0.0000000), wk = 0.0029762 k( 34) = ( 0.3586956 0.2070930 -0.0000000), wk = 0.0029762 k( 35) = ( 0.3695652 0.2133686 -0.0000000), wk = 0.0029762 k( 36) = ( 0.3804348 0.2196441 -0.0000000), wk = 0.0029762 k( 37) = ( 0.3913044 0.2259197 -0.0000000), wk = 0.0029762 k( 38) = ( 0.4021739 0.2321952 -0.0000000), wk = 0.0029762 k( 39) = ( 0.4130435 0.2384708 -0.0000000), wk = 0.0029762 k( 40) = ( 0.4239130 0.2447463 -0.0000000), wk = 0.0029762 k( 41) = ( 0.4347826 0.2510219 -0.0000000), wk = 0.0029762 k( 42) = ( 0.4456522 0.2572974 -0.0000000), wk = 0.0029762 k( 43) = ( 0.4565217 0.2635729 -0.0000000), wk = 0.0029762 k( 44) = ( 0.4673913 0.2698485 -0.0000000), wk = 0.0029762 k( 45) = ( 0.4782609 0.2761240 -0.0000000), wk = 0.0029762 k( 46) = ( 0.4891304 0.2823996 -0.0000000), wk = 0.0029762 k( 47) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0029762 k( 48) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0029762 k( 49) = ( 0.4938272 0.2993668 -0.0000000), wk = 0.0029762 k( 50) = ( 0.4876543 0.3100585 -0.0000000), wk = 0.0029762 k( 51) = ( 0.4814815 0.3207502 -0.0000000), wk = 0.0029762 k( 52) = ( 0.4753086 0.3314418 -0.0000000), wk = 0.0029762 k( 53) = ( 0.4691358 0.3421335 -0.0000000), wk = 0.0029762 k( 54) = ( 0.4629630 0.3528252 -0.0000000), wk = 0.0029762 k( 55) = ( 0.4567901 0.3635168 -0.0000000), wk = 0.0029762 k( 56) = ( 0.4506173 0.3742085 -0.0000000), wk = 0.0029762 k( 57) = ( 0.4444444 0.3849002 -0.0000000), wk = 0.0029762 k( 58) = ( 0.4382716 0.3955918 -0.0000000), wk = 0.0029762 k( 59) = ( 0.4320988 0.4062835 -0.0000000), wk = 0.0029762 k( 60) = ( 0.4259259 0.4169752 -0.0000000), wk = 0.0029762 k( 61) = ( 0.4197531 0.4276669 -0.0000000), wk = 0.0029762 k( 62) = ( 0.4135802 0.4383585 -0.0000000), wk = 0.0029762 k( 63) = ( 0.4074074 0.4490502 -0.0000000), wk = 0.0029762 k( 64) = ( 0.4012346 0.4597419 -0.0000000), wk = 0.0029762 k( 65) = ( 0.3950617 0.4704335 -0.0000000), wk = 0.0029762 k( 66) = ( 0.3888889 0.4811252 -0.0000000), wk = 0.0029762 k( 67) = ( 0.3827160 0.4918169 -0.0000000), wk = 0.0029762 k( 68) = ( 0.3765432 0.5025086 -0.0000000), wk = 0.0029762 k( 69) = ( 0.3703704 0.5132002 -0.0000000), wk = 0.0029762 k( 70) = ( 0.3641975 0.5238919 -0.0000000), wk = 0.0029762 k( 71) = ( 0.3580247 0.5345836 -0.0000000), wk = 0.0029762 k( 72) = ( 0.3518519 0.5452753 -0.0000000), wk = 0.0029762 k( 73) = ( 0.3456790 0.5559669 -0.0000000), wk = 0.0029762 k( 74) = ( 0.3395062 0.5666586 -0.0000000), wk = 0.0029762 k( 75) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0029762 k( 76) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0029762 k( 77) = ( 0.3270440 0.5664569 -0.0000000), wk = 0.0029762 k( 78) = ( 0.3207547 0.5555635 -0.0000000), wk = 0.0029762 k( 79) = ( 0.3144654 0.5446701 -0.0000000), wk = 0.0029762 k( 80) = ( 0.3081761 0.5337767 -0.0000000), wk = 0.0029762 k( 81) = ( 0.3018868 0.5228833 -0.0000000), wk = 0.0029762 k( 82) = ( 0.2955975 0.5119899 -0.0000000), wk = 0.0029762 k( 83) = ( 0.2893082 0.5010965 -0.0000000), wk = 0.0029762 k( 84) = ( 0.2830189 0.4902031 -0.0000000), wk = 0.0029762 k( 85) = ( 0.2767296 0.4793097 -0.0000000), wk = 0.0029762 k( 86) = ( 0.2704402 0.4684163 -0.0000000), wk = 0.0029762 k( 87) = ( 0.2641509 0.4575228 -0.0000000), wk = 0.0029762 k( 88) = ( 0.2578616 0.4466295 -0.0000000), wk = 0.0029762 k( 89) = ( 0.2515723 0.4357361 -0.0000000), wk = 0.0029762 k( 90) = ( 0.2452830 0.4248427 -0.0000000), wk = 0.0029762 k( 91) = ( 0.2389937 0.4139492 -0.0000000), wk = 0.0029762 k( 92) = ( 0.2327044 0.4030558 -0.0000000), wk = 0.0029762 k( 93) = ( 0.2264151 0.3921624 -0.0000000), wk = 0.0029762 k( 94) = ( 0.2201258 0.3812691 -0.0000000), wk = 0.0029762 k( 95) = ( 0.2138365 0.3703756 -0.0000000), wk = 0.0029762 k( 96) = ( 0.2075472 0.3594822 -0.0000000), wk = 0.0029762 k( 97) = ( 0.2012579 0.3485888 -0.0000000), wk = 0.0029762 k( 98) = ( 0.1949685 0.3376954 -0.0000000), wk = 0.0029762 k( 99) = ( 0.1886792 0.3268020 -0.0000000), wk = 0.0029762 k( 100) = ( 0.1823899 0.3159086 -0.0000000), wk = 0.0029762 k( 101) = ( 0.1761006 0.3050152 -0.0000000), wk = 0.0029762 k( 102) = ( 0.1698113 0.2941218 -0.0000000), wk = 0.0029762 k( 103) = ( 0.1635220 0.2832284 -0.0000000), wk = 0.0029762 k( 104) = ( 0.1572327 0.2723350 -0.0000000), wk = 0.0029762 k( 105) = ( 0.1509434 0.2614416 -0.0000000), wk = 0.0029762 k( 106) = ( 0.1446541 0.2505482 -0.0000000), wk = 0.0029762 k( 107) = ( 0.1383648 0.2396548 -0.0000000), wk = 0.0029762 k( 108) = ( 0.1320755 0.2287614 -0.0000000), wk = 0.0029762 k( 109) = ( 0.1257862 0.2178680 -0.0000000), wk = 0.0029762 k( 110) = ( 0.1194969 0.2069746 -0.0000000), wk = 0.0029762 k( 111) = ( 0.1132076 0.1960812 -0.0000000), wk = 0.0029762 k( 112) = ( 0.1069182 0.1851878 -0.0000000), wk = 0.0029762 k( 113) = ( 0.1006289 0.1742944 -0.0000000), wk = 0.0029762 k( 114) = ( 0.0943396 0.1634010 -0.0000000), wk = 0.0029762 k( 115) = ( 0.0880503 0.1525076 -0.0000000), wk = 0.0029762 k( 116) = ( 0.0817610 0.1416142 -0.0000000), wk = 0.0029762 k( 117) = ( 0.0754717 0.1307208 -0.0000000), wk = 0.0029762 k( 118) = ( 0.0691824 0.1198274 -0.0000000), wk = 0.0029762 k( 119) = ( 0.0628931 0.1089340 -0.0000000), wk = 0.0029762 k( 120) = ( 0.0566038 0.0980406 -0.0000000), wk = 0.0029762 k( 121) = ( 0.0503145 0.0871472 -0.0000000), wk = 0.0029762 k( 122) = ( 0.0440252 0.0762538 -0.0000000), wk = 0.0029762 k( 123) = ( 0.0377359 0.0653604 -0.0000000), wk = 0.0029762 k( 124) = ( 0.0314465 0.0544670 -0.0000000), wk = 0.0029762 k( 125) = ( 0.0251572 0.0435736 -0.0000000), wk = 0.0029762 k( 126) = ( 0.0188679 0.0326802 -0.0000000), wk = 0.0029762 k( 127) = ( 0.0125786 0.0217868 -0.0000000), wk = 0.0029762 k( 128) = ( 0.0062893 0.0108934 -0.0000000), wk = 0.0029762 k( 129) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029762 k( 130) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029762 k( 131) = ( 0.0000000 0.0000000 0.0122487), wk = 0.0029762 k( 132) = ( 0.0000000 0.0000000 0.0244975), wk = 0.0029762 k( 133) = ( 0.0000000 0.0000000 0.0367462), wk = 0.0029762 k( 134) = ( 0.0000000 0.0000000 0.0489949), wk = 0.0029762 k( 135) = ( 0.0000000 0.0000000 0.0612437), wk = 0.0029762 k( 136) = ( 0.0000000 0.0000000 0.0734924), wk = 0.0029762 k( 137) = ( 0.0000000 0.0000000 0.0857411), wk = 0.0029762 k( 138) = ( 0.0000000 0.0000000 0.0979898), wk = 0.0029762 k( 139) = ( 0.0000000 0.0000000 0.1102386), wk = 0.0029762 k( 140) = ( 0.0000000 0.0000000 0.1224873), wk = 0.0029762 k( 141) = ( 0.0000000 0.0000000 0.1347360), wk = 0.0029762 k( 142) = ( 0.0000000 0.0000000 0.1469848), wk = 0.0029762 k( 143) = ( 0.0000000 0.0000000 0.1592335), wk = 0.0029762 k( 144) = ( 0.0000000 0.0000000 0.1714822), wk = 0.0029762 k( 145) = ( 0.0000000 0.0000000 0.1837310), wk = 0.0029762 k( 146) = ( 0.0000000 0.0000000 0.1959797), wk = 0.0029762 k( 147) = ( 0.0000000 0.0000000 0.2082284), wk = 0.0029762 k( 148) = ( 0.0000000 0.0000000 0.2204771), wk = 0.0029762 k( 149) = ( 0.0000000 0.0000000 0.2327259), wk = 0.0029762 k( 150) = ( 0.0000000 0.0000000 0.2449746), wk = 0.0029762 k( 151) = ( 0.0000000 0.0000000 0.2572233), wk = 0.0029762 k( 152) = ( 0.0000000 0.0000000 0.2694721), wk = 0.0029762 k( 153) = ( 0.0000000 0.0000000 0.2817208), wk = 0.0029762 k( 154) = ( 0.0000000 0.0000000 0.2939695), wk = 0.0029762 k( 155) = ( 0.0000000 0.0000000 0.3062183), wk = 0.0029762 k( 156) = ( 0.0000000 0.0000000 0.3062183), wk = 0.0029762 k( 157) = ( 0.0108696 0.0062755 0.3062183), wk = 0.0029762 k( 158) = ( 0.0217391 0.0125511 0.3062183), wk = 0.0029762 k( 159) = ( 0.0326087 0.0188266 0.3062183), wk = 0.0029762 k( 160) = ( 0.0434783 0.0251022 0.3062183), wk = 0.0029762 k( 161) = ( 0.0543478 0.0313777 0.3062183), wk = 0.0029762 k( 162) = ( 0.0652174 0.0376533 0.3062183), wk = 0.0029762 k( 163) = ( 0.0760870 0.0439288 0.3062183), wk = 0.0029762 k( 164) = ( 0.0869565 0.0502044 0.3062183), wk = 0.0029762 k( 165) = ( 0.0978261 0.0564799 0.3062183), wk = 0.0029762 k( 166) = ( 0.1086957 0.0627555 0.3062183), wk = 0.0029762 k( 167) = ( 0.1195652 0.0690310 0.3062183), wk = 0.0029762 k( 168) = ( 0.1304348 0.0753066 0.3062183), wk = 0.0029762 k( 169) = ( 0.1413043 0.0815821 0.3062183), wk = 0.0029762 k( 170) = ( 0.1521739 0.0878576 0.3062183), wk = 0.0029762 k( 171) = ( 0.1630435 0.0941332 0.3062183), wk = 0.0029762 k( 172) = ( 0.1739130 0.1004087 0.3062183), wk = 0.0029762 k( 173) = ( 0.1847826 0.1066843 0.3062183), wk = 0.0029762 k( 174) = ( 0.1956522 0.1129598 0.3062183), wk = 0.0029762 k( 175) = ( 0.2065217 0.1192354 0.3062183), wk = 0.0029762 k( 176) = ( 0.2173913 0.1255109 0.3062183), wk = 0.0029762 k( 177) = ( 0.2282609 0.1317865 0.3062183), wk = 0.0029762 k( 178) = ( 0.2391304 0.1380620 0.3062183), wk = 0.0029762 k( 179) = ( 0.2500000 0.1443376 0.3062183), wk = 0.0029762 k( 180) = ( 0.2608696 0.1506131 0.3062183), wk = 0.0029762 k( 181) = ( 0.2717391 0.1568887 0.3062183), wk = 0.0029762 k( 182) = ( 0.2826087 0.1631642 0.3062183), wk = 0.0029762 k( 183) = ( 0.2934783 0.1694398 0.3062183), wk = 0.0029762 k( 184) = ( 0.3043478 0.1757153 0.3062183), wk = 0.0029762 k( 185) = ( 0.3152174 0.1819908 0.3062183), wk = 0.0029762 k( 186) = ( 0.3260870 0.1882664 0.3062183), wk = 0.0029762 k( 187) = ( 0.3369565 0.1945419 0.3062183), wk = 0.0029762 k( 188) = ( 0.3478261 0.2008175 0.3062183), wk = 0.0029762 k( 189) = ( 0.3586956 0.2070930 0.3062183), wk = 0.0029762 k( 190) = ( 0.3695652 0.2133686 0.3062183), wk = 0.0029762 k( 191) = ( 0.3804348 0.2196441 0.3062183), wk = 0.0029762 k( 192) = ( 0.3913044 0.2259197 0.3062183), wk = 0.0029762 k( 193) = ( 0.4021739 0.2321952 0.3062183), wk = 0.0029762 k( 194) = ( 0.4130435 0.2384708 0.3062183), wk = 0.0029762 k( 195) = ( 0.4239130 0.2447463 0.3062183), wk = 0.0029762 k( 196) = ( 0.4347826 0.2510219 0.3062183), wk = 0.0029762 k( 197) = ( 0.4456522 0.2572974 0.3062183), wk = 0.0029762 k( 198) = ( 0.4565217 0.2635729 0.3062183), wk = 0.0029762 k( 199) = ( 0.4673913 0.2698485 0.3062183), wk = 0.0029762 k( 200) = ( 0.4782609 0.2761240 0.3062183), wk = 0.0029762 k( 201) = ( 0.4891304 0.2823996 0.3062183), wk = 0.0029762 k( 202) = ( 0.5000000 0.2886751 0.3062183), wk = 0.0029762 k( 203) = ( 0.5000000 0.2886751 0.3062183), wk = 0.0029762 k( 204) = ( 0.4938272 0.2993668 0.3062183), wk = 0.0029762 k( 205) = ( 0.4876543 0.3100585 0.3062183), wk = 0.0029762 k( 206) = ( 0.4814815 0.3207502 0.3062183), wk = 0.0029762 k( 207) = ( 0.4753086 0.3314418 0.3062183), wk = 0.0029762 k( 208) = ( 0.4691358 0.3421335 0.3062183), wk = 0.0029762 k( 209) = ( 0.4629630 0.3528252 0.3062183), wk = 0.0029762 k( 210) = ( 0.4567901 0.3635168 0.3062183), wk = 0.0029762 k( 211) = ( 0.4506173 0.3742085 0.3062183), wk = 0.0029762 k( 212) = ( 0.4444444 0.3849002 0.3062183), wk = 0.0029762 k( 213) = ( 0.4382716 0.3955918 0.3062183), wk = 0.0029762 k( 214) = ( 0.4320988 0.4062835 0.3062183), wk = 0.0029762 k( 215) = ( 0.4259259 0.4169752 0.3062183), wk = 0.0029762 k( 216) = ( 0.4197531 0.4276669 0.3062183), wk = 0.0029762 k( 217) = ( 0.4135802 0.4383585 0.3062183), wk = 0.0029762 k( 218) = ( 0.4074074 0.4490502 0.3062183), wk = 0.0029762 k( 219) = ( 0.4012346 0.4597419 0.3062183), wk = 0.0029762 k( 220) = ( 0.3950617 0.4704335 0.3062183), wk = 0.0029762 k( 221) = ( 0.3888889 0.4811252 0.3062183), wk = 0.0029762 k( 222) = ( 0.3827160 0.4918169 0.3062183), wk = 0.0029762 k( 223) = ( 0.3765432 0.5025086 0.3062183), wk = 0.0029762 k( 224) = ( 0.3703704 0.5132002 0.3062183), wk = 0.0029762 k( 225) = ( 0.3641975 0.5238919 0.3062183), wk = 0.0029762 k( 226) = ( 0.3580247 0.5345836 0.3062183), wk = 0.0029762 k( 227) = ( 0.3518519 0.5452753 0.3062183), wk = 0.0029762 k( 228) = ( 0.3456790 0.5559669 0.3062183), wk = 0.0029762 k( 229) = ( 0.3395062 0.5666586 0.3062183), wk = 0.0029762 k( 230) = ( 0.3333333 0.5773503 0.3062183), wk = 0.0029762 k( 231) = ( 0.3333333 0.5773503 0.3062183), wk = 0.0029762 k( 232) = ( 0.3270440 0.5664569 0.3062183), wk = 0.0029762 k( 233) = ( 0.3207547 0.5555635 0.3062183), wk = 0.0029762 k( 234) = ( 0.3144654 0.5446701 0.3062183), wk = 0.0029762 k( 235) = ( 0.3081761 0.5337767 0.3062183), wk = 0.0029762 k( 236) = ( 0.3018868 0.5228833 0.3062183), wk = 0.0029762 k( 237) = ( 0.2955975 0.5119899 0.3062183), wk = 0.0029762 k( 238) = ( 0.2893082 0.5010965 0.3062183), wk = 0.0029762 k( 239) = ( 0.2830189 0.4902031 0.3062183), wk = 0.0029762 k( 240) = ( 0.2767296 0.4793097 0.3062183), wk = 0.0029762 k( 241) = ( 0.2704402 0.4684163 0.3062183), wk = 0.0029762 k( 242) = ( 0.2641509 0.4575228 0.3062183), wk = 0.0029762 k( 243) = ( 0.2578616 0.4466295 0.3062183), wk = 0.0029762 k( 244) = ( 0.2515723 0.4357361 0.3062183), wk = 0.0029762 k( 245) = ( 0.2452830 0.4248427 0.3062183), wk = 0.0029762 k( 246) = ( 0.2389937 0.4139492 0.3062183), wk = 0.0029762 k( 247) = ( 0.2327044 0.4030558 0.3062183), wk = 0.0029762 k( 248) = ( 0.2264151 0.3921624 0.3062183), wk = 0.0029762 k( 249) = ( 0.2201258 0.3812691 0.3062183), wk = 0.0029762 k( 250) = ( 0.2138365 0.3703756 0.3062183), wk = 0.0029762 k( 251) = ( 0.2075472 0.3594822 0.3062183), wk = 0.0029762 k( 252) = ( 0.2012579 0.3485888 0.3062183), wk = 0.0029762 k( 253) = ( 0.1949685 0.3376954 0.3062183), wk = 0.0029762 k( 254) = ( 0.1886792 0.3268020 0.3062183), wk = 0.0029762 k( 255) = ( 0.1823899 0.3159086 0.3062183), wk = 0.0029762 k( 256) = ( 0.1761006 0.3050152 0.3062183), wk = 0.0029762 k( 257) = ( 0.1698113 0.2941218 0.3062183), wk = 0.0029762 k( 258) = ( 0.1635220 0.2832284 0.3062183), wk = 0.0029762 k( 259) = ( 0.1572327 0.2723350 0.3062183), wk = 0.0029762 k( 260) = ( 0.1509434 0.2614416 0.3062183), wk = 0.0029762 k( 261) = ( 0.1446541 0.2505482 0.3062183), wk = 0.0029762 k( 262) = ( 0.1383648 0.2396548 0.3062183), wk = 0.0029762 k( 263) = ( 0.1320755 0.2287614 0.3062183), wk = 0.0029762 k( 264) = ( 0.1257862 0.2178680 0.3062183), wk = 0.0029762 k( 265) = ( 0.1194969 0.2069746 0.3062183), wk = 0.0029762 k( 266) = ( 0.1132076 0.1960812 0.3062183), wk = 0.0029762 k( 267) = ( 0.1069182 0.1851878 0.3062183), wk = 0.0029762 k( 268) = ( 0.1006289 0.1742944 0.3062183), wk = 0.0029762 k( 269) = ( 0.0943396 0.1634010 0.3062183), wk = 0.0029762 k( 270) = ( 0.0880503 0.1525076 0.3062183), wk = 0.0029762 k( 271) = ( 0.0817610 0.1416142 0.3062183), wk = 0.0029762 k( 272) = ( 0.0754717 0.1307208 0.3062183), wk = 0.0029762 k( 273) = ( 0.0691824 0.1198274 0.3062183), wk = 0.0029762 k( 274) = ( 0.0628931 0.1089340 0.3062183), wk = 0.0029762 k( 275) = ( 0.0566038 0.0980406 0.3062183), wk = 0.0029762 k( 276) = ( 0.0503145 0.0871472 0.3062183), wk = 0.0029762 k( 277) = ( 0.0440252 0.0762538 0.3062183), wk = 0.0029762 k( 278) = ( 0.0377359 0.0653604 0.3062183), wk = 0.0029762 k( 279) = ( 0.0314465 0.0544670 0.3062183), wk = 0.0029762 k( 280) = ( 0.0251572 0.0435736 0.3062183), wk = 0.0029762 k( 281) = ( 0.0188679 0.0326802 0.3062183), wk = 0.0029762 k( 282) = ( 0.0125786 0.0217868 0.3062183), wk = 0.0029762 k( 283) = ( 0.0062893 0.0108934 0.3062183), wk = 0.0029762 k( 284) = ( 0.0000000 0.0000000 0.3062183), wk = 0.0029762 k( 285) = ( 0.5000000 0.2886751 0.3062183), wk = 0.0029762 k( 286) = ( 0.5000000 0.2886751 0.2939695), wk = 0.0029762 k( 287) = ( 0.5000000 0.2886751 0.2817208), wk = 0.0029762 k( 288) = ( 0.5000000 0.2886751 0.2694721), wk = 0.0029762 k( 289) = ( 0.5000000 0.2886751 0.2572233), wk = 0.0029762 k( 290) = ( 0.5000000 0.2886751 0.2449746), wk = 0.0029762 k( 291) = ( 0.5000000 0.2886751 0.2327259), wk = 0.0029762 k( 292) = ( 0.5000000 0.2886751 0.2204771), wk = 0.0029762 k( 293) = ( 0.5000000 0.2886751 0.2082284), wk = 0.0029762 k( 294) = ( 0.5000000 0.2886751 0.1959797), wk = 0.0029762 k( 295) = ( 0.5000000 0.2886751 0.1837310), wk = 0.0029762 k( 296) = ( 0.5000000 0.2886751 0.1714822), wk = 0.0029762 k( 297) = ( 0.5000000 0.2886751 0.1592335), wk = 0.0029762 k( 298) = ( 0.5000000 0.2886751 0.1469848), wk = 0.0029762 k( 299) = ( 0.5000000 0.2886751 0.1347360), wk = 0.0029762 k( 300) = ( 0.5000000 0.2886751 0.1224873), wk = 0.0029762 k( 301) = ( 0.5000000 0.2886751 0.1102386), wk = 0.0029762 k( 302) = ( 0.5000000 0.2886751 0.0979898), wk = 0.0029762 k( 303) = ( 0.5000000 0.2886751 0.0857411), wk = 0.0029762 k( 304) = ( 0.5000000 0.2886751 0.0734924), wk = 0.0029762 k( 305) = ( 0.5000000 0.2886751 0.0612437), wk = 0.0029762 k( 306) = ( 0.5000000 0.2886751 0.0489949), wk = 0.0029762 k( 307) = ( 0.5000000 0.2886751 0.0367462), wk = 0.0029762 k( 308) = ( 0.5000000 0.2886751 0.0244975), wk = 0.0029762 k( 309) = ( 0.5000000 0.2886751 0.0122487), wk = 0.0029762 k( 310) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0029762 k( 311) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0029762 k( 312) = ( 0.3333333 0.5773503 0.0122487), wk = 0.0029762 k( 313) = ( 0.3333333 0.5773503 0.0244975), wk = 0.0029762 k( 314) = ( 0.3333333 0.5773503 0.0367462), wk = 0.0029762 k( 315) = ( 0.3333333 0.5773503 0.0489949), wk = 0.0029762 k( 316) = ( 0.3333333 0.5773503 0.0612437), wk = 0.0029762 k( 317) = ( 0.3333333 0.5773503 0.0734924), wk = 0.0029762 k( 318) = ( 0.3333333 0.5773503 0.0857411), wk = 0.0029762 k( 319) = ( 0.3333333 0.5773503 0.0979898), wk = 0.0029762 k( 320) = ( 0.3333333 0.5773503 0.1102386), wk = 0.0029762 k( 321) = ( 0.3333333 0.5773503 0.1224873), wk = 0.0029762 k( 322) = ( 0.3333333 0.5773503 0.1347360), wk = 0.0029762 k( 323) = ( 0.3333333 0.5773503 0.1469848), wk = 0.0029762 k( 324) = ( 0.3333333 0.5773503 0.1592335), wk = 0.0029762 k( 325) = ( 0.3333333 0.5773503 0.1714822), wk = 0.0029762 k( 326) = ( 0.3333333 0.5773503 0.1837310), wk = 0.0029762 k( 327) = ( 0.3333333 0.5773503 0.1959797), wk = 0.0029762 k( 328) = ( 0.3333333 0.5773503 0.2082284), wk = 0.0029762 k( 329) = ( 0.3333333 0.5773503 0.2204771), wk = 0.0029762 k( 330) = ( 0.3333333 0.5773503 0.2327259), wk = 0.0029762 k( 331) = ( 0.3333333 0.5773503 0.2449746), wk = 0.0029762 k( 332) = ( 0.3333333 0.5773503 0.2572233), wk = 0.0029762 k( 333) = ( 0.3333333 0.5773503 0.2694721), wk = 0.0029762 k( 334) = ( 0.3333333 0.5773503 0.2817208), wk = 0.0029762 k( 335) = ( 0.3333333 0.5773503 0.2939695), wk = 0.0029762 k( 336) = ( 0.3333333 0.5773503 0.3062183), wk = 0.0029762 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029762 k( 2) = ( 0.0108696 0.0000000 0.0000000), wk = 0.0029762 k( 3) = ( 0.0217391 0.0000000 0.0000000), wk = 0.0029762 k( 4) = ( 0.0326087 0.0000000 -0.0000000), wk = 0.0029762 k( 5) = ( 0.0434783 0.0000000 0.0000000), wk = 0.0029762 k( 6) = ( 0.0543478 0.0000000 0.0000000), wk = 0.0029762 k( 7) = ( 0.0652174 0.0000000 0.0000000), wk = 0.0029762 k( 8) = ( 0.0760870 -0.0000000 -0.0000000), wk = 0.0029762 k( 9) = ( 0.0869565 0.0000000 0.0000000), wk = 0.0029762 k( 10) = ( 0.0978261 0.0000000 0.0000000), wk = 0.0029762 k( 11) = ( 0.1086957 0.0000000 0.0000000), wk = 0.0029762 k( 12) = ( 0.1195652 0.0000000 0.0000000), wk = 0.0029762 k( 13) = ( 0.1304348 0.0000000 0.0000000), wk = 0.0029762 k( 14) = ( 0.1413043 0.0000000 -0.0000000), wk = 0.0029762 k( 15) = ( 0.1521739 -0.0000000 0.0000000), wk = 0.0029762 k( 16) = ( 0.1630435 0.0000000 0.0000000), wk = 0.0029762 k( 17) = ( 0.1739130 0.0000000 0.0000000), wk = 0.0029762 k( 18) = ( 0.1847826 0.0000000 0.0000000), wk = 0.0029762 k( 19) = ( 0.1956522 0.0000000 -0.0000000), wk = 0.0029762 k( 20) = ( 0.2065217 -0.0000000 0.0000000), wk = 0.0029762 k( 21) = ( 0.2173913 0.0000000 0.0000000), wk = 0.0029762 k( 22) = ( 0.2282609 0.0000000 0.0000000), wk = 0.0029762 k( 23) = ( 0.2391304 -0.0000000 -0.0000000), wk = 0.0029762 k( 24) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0029762 k( 25) = ( 0.2608696 0.0000000 0.0000000), wk = 0.0029762 k( 26) = ( 0.2717391 0.0000000 0.0000000), wk = 0.0029762 k( 27) = ( 0.2826087 0.0000000 -0.0000000), wk = 0.0029762 k( 28) = ( 0.2934783 -0.0000000 -0.0000000), wk = 0.0029762 k( 29) = ( 0.3043478 0.0000000 0.0000000), wk = 0.0029762 k( 30) = ( 0.3152174 0.0000000 0.0000000), wk = 0.0029762 k( 31) = ( 0.3260870 0.0000000 0.0000000), wk = 0.0029762 k( 32) = ( 0.3369565 0.0000000 0.0000000), wk = 0.0029762 k( 33) = ( 0.3478261 0.0000000 0.0000000), wk = 0.0029762 k( 34) = ( 0.3586956 0.0000000 0.0000000), wk = 0.0029762 k( 35) = ( 0.3695652 0.0000000 0.0000000), wk = 0.0029762 k( 36) = ( 0.3804348 0.0000000 0.0000000), wk = 0.0029762 k( 37) = ( 0.3913044 0.0000000 0.0000000), wk = 0.0029762 k( 38) = ( 0.4021739 0.0000000 0.0000000), wk = 0.0029762 k( 39) = ( 0.4130435 -0.0000000 0.0000000), wk = 0.0029762 k( 40) = ( 0.4239130 -0.0000000 -0.0000000), wk = 0.0029762 k( 41) = ( 0.4347826 0.0000000 -0.0000000), wk = 0.0029762 k( 42) = ( 0.4456522 0.0000000 0.0000000), wk = 0.0029762 k( 43) = ( 0.4565217 0.0000000 0.0000000), wk = 0.0029762 k( 44) = ( 0.4673913 0.0000000 0.0000000), wk = 0.0029762 k( 45) = ( 0.4782609 0.0000000 -0.0000000), wk = 0.0029762 k( 46) = ( 0.4891304 0.0000000 0.0000000), wk = 0.0029762 k( 47) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0029762 k( 48) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0029762 k( 49) = ( 0.4938272 0.0123457 -0.0000000), wk = 0.0029762 k( 50) = ( 0.4876543 0.0246914 0.0000000), wk = 0.0029762 k( 51) = ( 0.4814815 0.0370370 0.0000000), wk = 0.0029762 k( 52) = ( 0.4753086 0.0493827 -0.0000000), wk = 0.0029762 k( 53) = ( 0.4691358 0.0617284 -0.0000000), wk = 0.0029762 k( 54) = ( 0.4629630 0.0740741 -0.0000000), wk = 0.0029762 k( 55) = ( 0.4567901 0.0864197 0.0000000), wk = 0.0029762 k( 56) = ( 0.4506173 0.0987654 -0.0000000), wk = 0.0029762 k( 57) = ( 0.4444444 0.1111111 -0.0000000), wk = 0.0029762 k( 58) = ( 0.4382716 0.1234568 -0.0000000), wk = 0.0029762 k( 59) = ( 0.4320988 0.1358025 0.0000000), wk = 0.0029762 k( 60) = ( 0.4259259 0.1481481 0.0000000), wk = 0.0029762 k( 61) = ( 0.4197531 0.1604938 -0.0000000), wk = 0.0029762 k( 62) = ( 0.4135802 0.1728395 0.0000000), wk = 0.0029762 k( 63) = ( 0.4074074 0.1851852 -0.0000000), wk = 0.0029762 k( 64) = ( 0.4012346 0.1975309 0.0000000), wk = 0.0029762 k( 65) = ( 0.3950617 0.2098765 0.0000000), wk = 0.0029762 k( 66) = ( 0.3888889 0.2222222 0.0000000), wk = 0.0029762 k( 67) = ( 0.3827160 0.2345679 0.0000000), wk = 0.0029762 k( 68) = ( 0.3765432 0.2469136 0.0000000), wk = 0.0029762 k( 69) = ( 0.3703704 0.2592593 0.0000000), wk = 0.0029762 k( 70) = ( 0.3641975 0.2716049 0.0000000), wk = 0.0029762 k( 71) = ( 0.3580247 0.2839506 0.0000000), wk = 0.0029762 k( 72) = ( 0.3518519 0.2962963 0.0000000), wk = 0.0029762 k( 73) = ( 0.3456790 0.3086420 0.0000000), wk = 0.0029762 k( 74) = ( 0.3395062 0.3209877 -0.0000000), wk = 0.0029762 k( 75) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0029762 k( 76) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0029762 k( 77) = ( 0.3270440 0.3270440 0.0000000), wk = 0.0029762 k( 78) = ( 0.3207547 0.3207547 -0.0000000), wk = 0.0029762 k( 79) = ( 0.3144654 0.3144654 -0.0000000), wk = 0.0029762 k( 80) = ( 0.3081761 0.3081761 -0.0000000), wk = 0.0029762 k( 81) = ( 0.3018868 0.3018868 -0.0000000), wk = 0.0029762 k( 82) = ( 0.2955975 0.2955975 -0.0000000), wk = 0.0029762 k( 83) = ( 0.2893082 0.2893082 0.0000000), wk = 0.0029762 k( 84) = ( 0.2830189 0.2830189 0.0000000), wk = 0.0029762 k( 85) = ( 0.2767296 0.2767296 0.0000000), wk = 0.0029762 k( 86) = ( 0.2704402 0.2704403 0.0000000), wk = 0.0029762 k( 87) = ( 0.2641509 0.2641509 0.0000000), wk = 0.0029762 k( 88) = ( 0.2578616 0.2578616 0.0000000), wk = 0.0029762 k( 89) = ( 0.2515723 0.2515723 -0.0000000), wk = 0.0029762 k( 90) = ( 0.2452830 0.2452830 0.0000000), wk = 0.0029762 k( 91) = ( 0.2389937 0.2389937 -0.0000000), wk = 0.0029762 k( 92) = ( 0.2327044 0.2327044 0.0000000), wk = 0.0029762 k( 93) = ( 0.2264151 0.2264151 0.0000000), wk = 0.0029762 k( 94) = ( 0.2201258 0.2201258 0.0000000), wk = 0.0029762 k( 95) = ( 0.2138365 0.2138365 -0.0000000), wk = 0.0029762 k( 96) = ( 0.2075472 0.2075472 -0.0000000), wk = 0.0029762 k( 97) = ( 0.2012579 0.2012579 0.0000000), wk = 0.0029762 k( 98) = ( 0.1949685 0.1949685 -0.0000000), wk = 0.0029762 k( 99) = ( 0.1886792 0.1886792 -0.0000000), wk = 0.0029762 k( 100) = ( 0.1823899 0.1823899 -0.0000000), wk = 0.0029762 k( 101) = ( 0.1761006 0.1761006 0.0000000), wk = 0.0029762 k( 102) = ( 0.1698113 0.1698113 -0.0000000), wk = 0.0029762 k( 103) = ( 0.1635220 0.1635220 -0.0000000), wk = 0.0029762 k( 104) = ( 0.1572327 0.1572327 0.0000000), wk = 0.0029762 k( 105) = ( 0.1509434 0.1509434 0.0000000), wk = 0.0029762 k( 106) = ( 0.1446541 0.1446541 0.0000000), wk = 0.0029762 k( 107) = ( 0.1383648 0.1383648 0.0000000), wk = 0.0029762 k( 108) = ( 0.1320755 0.1320755 0.0000000), wk = 0.0029762 k( 109) = ( 0.1257862 0.1257862 0.0000000), wk = 0.0029762 k( 110) = ( 0.1194969 0.1194969 0.0000000), wk = 0.0029762 k( 111) = ( 0.1132076 0.1132076 -0.0000000), wk = 0.0029762 k( 112) = ( 0.1069182 0.1069182 -0.0000000), wk = 0.0029762 k( 113) = ( 0.1006289 0.1006289 0.0000000), wk = 0.0029762 k( 114) = ( 0.0943396 0.0943396 -0.0000000), wk = 0.0029762 k( 115) = ( 0.0880503 0.0880503 0.0000000), wk = 0.0029762 k( 116) = ( 0.0817610 0.0817610 0.0000000), wk = 0.0029762 k( 117) = ( 0.0754717 0.0754717 0.0000000), wk = 0.0029762 k( 118) = ( 0.0691824 0.0691824 0.0000000), wk = 0.0029762 k( 119) = ( 0.0628931 0.0628931 0.0000000), wk = 0.0029762 k( 120) = ( 0.0566038 0.0566038 -0.0000000), wk = 0.0029762 k( 121) = ( 0.0503145 0.0503145 0.0000000), wk = 0.0029762 k( 122) = ( 0.0440252 0.0440252 -0.0000000), wk = 0.0029762 k( 123) = ( 0.0377359 0.0377359 0.0000000), wk = 0.0029762 k( 124) = ( 0.0314465 0.0314465 0.0000000), wk = 0.0029762 k( 125) = ( 0.0251572 0.0251572 0.0000000), wk = 0.0029762 k( 126) = ( 0.0188679 0.0188679 -0.0000000), wk = 0.0029762 k( 127) = ( 0.0125786 0.0125786 -0.0000000), wk = 0.0029762 k( 128) = ( 0.0062893 0.0062893 -0.0000000), wk = 0.0029762 k( 129) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029762 k( 130) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029762 k( 131) = ( 0.0000000 0.0000000 0.0200000), wk = 0.0029762 k( 132) = ( 0.0000000 0.0000000 0.0400000), wk = 0.0029762 k( 133) = ( 0.0000000 0.0000000 0.0600000), wk = 0.0029762 k( 134) = ( 0.0000000 0.0000000 0.0800000), wk = 0.0029762 k( 135) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0029762 k( 136) = ( 0.0000000 0.0000000 0.1200000), wk = 0.0029762 k( 137) = ( 0.0000000 0.0000000 0.1400000), wk = 0.0029762 k( 138) = ( 0.0000000 0.0000000 0.1600000), wk = 0.0029762 k( 139) = ( 0.0000000 0.0000000 0.1800000), wk = 0.0029762 k( 140) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0029762 k( 141) = ( 0.0000000 0.0000000 0.2200000), wk = 0.0029762 k( 142) = ( 0.0000000 0.0000000 0.2400000), wk = 0.0029762 k( 143) = ( 0.0000000 0.0000000 0.2600000), wk = 0.0029762 k( 144) = ( 0.0000000 0.0000000 0.2800000), wk = 0.0029762 k( 145) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0029762 k( 146) = ( 0.0000000 0.0000000 0.3200000), wk = 0.0029762 k( 147) = ( 0.0000000 0.0000000 0.3400000), wk = 0.0029762 k( 148) = ( 0.0000000 0.0000000 0.3600000), wk = 0.0029762 k( 149) = ( 0.0000000 0.0000000 0.3800000), wk = 0.0029762 k( 150) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0029762 k( 151) = ( 0.0000000 0.0000000 0.4200000), wk = 0.0029762 k( 152) = ( 0.0000000 0.0000000 0.4400000), wk = 0.0029762 k( 153) = ( 0.0000000 0.0000000 0.4600000), wk = 0.0029762 k( 154) = ( 0.0000000 0.0000000 0.4800000), wk = 0.0029762 k( 155) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029762 k( 156) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029762 k( 157) = ( 0.0108696 0.0000000 0.5000000), wk = 0.0029762 k( 158) = ( 0.0217391 0.0000000 0.5000000), wk = 0.0029762 k( 159) = ( 0.0326087 0.0000000 0.5000000), wk = 0.0029762 k( 160) = ( 0.0434783 0.0000000 0.5000000), wk = 0.0029762 k( 161) = ( 0.0543478 0.0000000 0.5000000), wk = 0.0029762 k( 162) = ( 0.0652174 0.0000000 0.5000000), wk = 0.0029762 k( 163) = ( 0.0760870 -0.0000000 0.5000000), wk = 0.0029762 k( 164) = ( 0.0869565 0.0000000 0.5000000), wk = 0.0029762 k( 165) = ( 0.0978261 0.0000000 0.5000000), wk = 0.0029762 k( 166) = ( 0.1086957 0.0000000 0.5000000), wk = 0.0029762 k( 167) = ( 0.1195652 0.0000000 0.5000000), wk = 0.0029762 k( 168) = ( 0.1304348 0.0000000 0.5000000), wk = 0.0029762 k( 169) = ( 0.1413043 0.0000000 0.5000000), wk = 0.0029762 k( 170) = ( 0.1521739 -0.0000000 0.5000000), wk = 0.0029762 k( 171) = ( 0.1630435 0.0000000 0.5000000), wk = 0.0029762 k( 172) = ( 0.1739130 0.0000000 0.5000000), wk = 0.0029762 k( 173) = ( 0.1847826 0.0000000 0.5000000), wk = 0.0029762 k( 174) = ( 0.1956522 0.0000000 0.5000000), wk = 0.0029762 k( 175) = ( 0.2065217 -0.0000000 0.5000000), wk = 0.0029762 k( 176) = ( 0.2173913 0.0000000 0.5000000), wk = 0.0029762 k( 177) = ( 0.2282609 0.0000000 0.5000000), wk = 0.0029762 k( 178) = ( 0.2391304 -0.0000000 0.5000000), wk = 0.0029762 k( 179) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0029762 k( 180) = ( 0.2608696 0.0000000 0.5000000), wk = 0.0029762 k( 181) = ( 0.2717391 0.0000000 0.5000000), wk = 0.0029762 k( 182) = ( 0.2826087 0.0000000 0.5000000), wk = 0.0029762 k( 183) = ( 0.2934783 -0.0000000 0.5000000), wk = 0.0029762 k( 184) = ( 0.3043478 0.0000000 0.5000000), wk = 0.0029762 k( 185) = ( 0.3152174 0.0000000 0.5000000), wk = 0.0029762 k( 186) = ( 0.3260870 0.0000000 0.5000000), wk = 0.0029762 k( 187) = ( 0.3369565 0.0000000 0.5000000), wk = 0.0029762 k( 188) = ( 0.3478261 0.0000000 0.5000000), wk = 0.0029762 k( 189) = ( 0.3586956 0.0000000 0.5000000), wk = 0.0029762 k( 190) = ( 0.3695652 0.0000000 0.5000000), wk = 0.0029762 k( 191) = ( 0.3804348 0.0000000 0.5000000), wk = 0.0029762 k( 192) = ( 0.3913044 0.0000000 0.5000000), wk = 0.0029762 k( 193) = ( 0.4021739 0.0000000 0.5000000), wk = 0.0029762 k( 194) = ( 0.4130435 -0.0000000 0.5000000), wk = 0.0029762 k( 195) = ( 0.4239130 -0.0000000 0.5000000), wk = 0.0029762 k( 196) = ( 0.4347826 0.0000000 0.5000000), wk = 0.0029762 k( 197) = ( 0.4456522 0.0000000 0.5000000), wk = 0.0029762 k( 198) = ( 0.4565217 0.0000000 0.5000000), wk = 0.0029762 k( 199) = ( 0.4673913 0.0000000 0.5000000), wk = 0.0029762 k( 200) = ( 0.4782609 0.0000000 0.5000000), wk = 0.0029762 k( 201) = ( 0.4891304 0.0000000 0.5000000), wk = 0.0029762 k( 202) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029762 k( 203) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029762 k( 204) = ( 0.4938272 0.0123457 0.5000000), wk = 0.0029762 k( 205) = ( 0.4876543 0.0246914 0.5000000), wk = 0.0029762 k( 206) = ( 0.4814815 0.0370370 0.5000000), wk = 0.0029762 k( 207) = ( 0.4753086 0.0493827 0.5000000), wk = 0.0029762 k( 208) = ( 0.4691358 0.0617284 0.5000000), wk = 0.0029762 k( 209) = ( 0.4629630 0.0740741 0.5000000), wk = 0.0029762 k( 210) = ( 0.4567901 0.0864197 0.5000000), wk = 0.0029762 k( 211) = ( 0.4506173 0.0987654 0.5000000), wk = 0.0029762 k( 212) = ( 0.4444444 0.1111111 0.5000000), wk = 0.0029762 k( 213) = ( 0.4382716 0.1234568 0.5000000), wk = 0.0029762 k( 214) = ( 0.4320988 0.1358025 0.5000000), wk = 0.0029762 k( 215) = ( 0.4259259 0.1481481 0.5000000), wk = 0.0029762 k( 216) = ( 0.4197531 0.1604938 0.5000000), wk = 0.0029762 k( 217) = ( 0.4135802 0.1728395 0.5000000), wk = 0.0029762 k( 218) = ( 0.4074074 0.1851852 0.5000000), wk = 0.0029762 k( 219) = ( 0.4012346 0.1975309 0.5000000), wk = 0.0029762 k( 220) = ( 0.3950617 0.2098765 0.5000000), wk = 0.0029762 k( 221) = ( 0.3888889 0.2222222 0.5000000), wk = 0.0029762 k( 222) = ( 0.3827160 0.2345679 0.5000000), wk = 0.0029762 k( 223) = ( 0.3765432 0.2469136 0.5000000), wk = 0.0029762 k( 224) = ( 0.3703704 0.2592593 0.5000000), wk = 0.0029762 k( 225) = ( 0.3641975 0.2716049 0.5000000), wk = 0.0029762 k( 226) = ( 0.3580247 0.2839506 0.5000000), wk = 0.0029762 k( 227) = ( 0.3518519 0.2962963 0.5000000), wk = 0.0029762 k( 228) = ( 0.3456790 0.3086420 0.5000000), wk = 0.0029762 k( 229) = ( 0.3395062 0.3209877 0.5000000), wk = 0.0029762 k( 230) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0029762 k( 231) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0029762 k( 232) = ( 0.3270440 0.3270440 0.5000000), wk = 0.0029762 k( 233) = ( 0.3207547 0.3207547 0.5000000), wk = 0.0029762 k( 234) = ( 0.3144654 0.3144654 0.5000000), wk = 0.0029762 k( 235) = ( 0.3081761 0.3081761 0.5000000), wk = 0.0029762 k( 236) = ( 0.3018868 0.3018868 0.5000000), wk = 0.0029762 k( 237) = ( 0.2955975 0.2955975 0.5000000), wk = 0.0029762 k( 238) = ( 0.2893082 0.2893082 0.5000000), wk = 0.0029762 k( 239) = ( 0.2830189 0.2830189 0.5000000), wk = 0.0029762 k( 240) = ( 0.2767296 0.2767296 0.5000000), wk = 0.0029762 k( 241) = ( 0.2704402 0.2704403 0.5000000), wk = 0.0029762 k( 242) = ( 0.2641509 0.2641509 0.5000000), wk = 0.0029762 k( 243) = ( 0.2578616 0.2578616 0.5000000), wk = 0.0029762 k( 244) = ( 0.2515723 0.2515723 0.5000000), wk = 0.0029762 k( 245) = ( 0.2452830 0.2452830 0.5000000), wk = 0.0029762 k( 246) = ( 0.2389937 0.2389937 0.5000000), wk = 0.0029762 k( 247) = ( 0.2327044 0.2327044 0.5000000), wk = 0.0029762 k( 248) = ( 0.2264151 0.2264151 0.5000000), wk = 0.0029762 k( 249) = ( 0.2201258 0.2201258 0.5000000), wk = 0.0029762 k( 250) = ( 0.2138365 0.2138365 0.5000000), wk = 0.0029762 k( 251) = ( 0.2075472 0.2075472 0.5000000), wk = 0.0029762 k( 252) = ( 0.2012579 0.2012579 0.5000000), wk = 0.0029762 k( 253) = ( 0.1949685 0.1949685 0.5000000), wk = 0.0029762 k( 254) = ( 0.1886792 0.1886792 0.5000000), wk = 0.0029762 k( 255) = ( 0.1823899 0.1823899 0.5000000), wk = 0.0029762 k( 256) = ( 0.1761006 0.1761006 0.5000000), wk = 0.0029762 k( 257) = ( 0.1698113 0.1698113 0.5000000), wk = 0.0029762 k( 258) = ( 0.1635220 0.1635220 0.5000000), wk = 0.0029762 k( 259) = ( 0.1572327 0.1572327 0.5000000), wk = 0.0029762 k( 260) = ( 0.1509434 0.1509434 0.5000000), wk = 0.0029762 k( 261) = ( 0.1446541 0.1446541 0.5000000), wk = 0.0029762 k( 262) = ( 0.1383648 0.1383648 0.5000000), wk = 0.0029762 k( 263) = ( 0.1320755 0.1320755 0.5000000), wk = 0.0029762 k( 264) = ( 0.1257862 0.1257862 0.5000000), wk = 0.0029762 k( 265) = ( 0.1194969 0.1194969 0.5000000), wk = 0.0029762 k( 266) = ( 0.1132076 0.1132076 0.5000000), wk = 0.0029762 k( 267) = ( 0.1069182 0.1069182 0.5000000), wk = 0.0029762 k( 268) = ( 0.1006289 0.1006289 0.5000000), wk = 0.0029762 k( 269) = ( 0.0943396 0.0943396 0.5000000), wk = 0.0029762 k( 270) = ( 0.0880503 0.0880503 0.5000000), wk = 0.0029762 k( 271) = ( 0.0817610 0.0817610 0.5000000), wk = 0.0029762 k( 272) = ( 0.0754717 0.0754717 0.5000000), wk = 0.0029762 k( 273) = ( 0.0691824 0.0691824 0.5000000), wk = 0.0029762 k( 274) = ( 0.0628931 0.0628931 0.5000000), wk = 0.0029762 k( 275) = ( 0.0566038 0.0566038 0.5000000), wk = 0.0029762 k( 276) = ( 0.0503145 0.0503145 0.5000000), wk = 0.0029762 k( 277) = ( 0.0440252 0.0440252 0.5000000), wk = 0.0029762 k( 278) = ( 0.0377359 0.0377359 0.5000000), wk = 0.0029762 k( 279) = ( 0.0314465 0.0314465 0.5000000), wk = 0.0029762 k( 280) = ( 0.0251572 0.0251572 0.5000000), wk = 0.0029762 k( 281) = ( 0.0188679 0.0188679 0.5000000), wk = 0.0029762 k( 282) = ( 0.0125786 0.0125786 0.5000000), wk = 0.0029762 k( 283) = ( 0.0062893 0.0062893 0.5000000), wk = 0.0029762 k( 284) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029762 k( 285) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029762 k( 286) = ( 0.5000000 0.0000000 0.4800000), wk = 0.0029762 k( 287) = ( 0.5000000 0.0000000 0.4600000), wk = 0.0029762 k( 288) = ( 0.5000000 0.0000000 0.4400000), wk = 0.0029762 k( 289) = ( 0.5000000 0.0000000 0.4200000), wk = 0.0029762 k( 290) = ( 0.5000000 0.0000000 0.4000000), wk = 0.0029762 k( 291) = ( 0.5000000 0.0000000 0.3800000), wk = 0.0029762 k( 292) = ( 0.5000000 0.0000000 0.3600000), wk = 0.0029762 k( 293) = ( 0.5000000 0.0000000 0.3400000), wk = 0.0029762 k( 294) = ( 0.5000000 0.0000000 0.3200000), wk = 0.0029762 k( 295) = ( 0.5000000 0.0000000 0.3000000), wk = 0.0029762 k( 296) = ( 0.5000000 0.0000000 0.2800000), wk = 0.0029762 k( 297) = ( 0.5000000 0.0000000 0.2600000), wk = 0.0029762 k( 298) = ( 0.5000000 0.0000000 0.2400000), wk = 0.0029762 k( 299) = ( 0.5000000 0.0000000 0.2200000), wk = 0.0029762 k( 300) = ( 0.5000000 0.0000000 0.2000000), wk = 0.0029762 k( 301) = ( 0.5000000 0.0000000 0.1800000), wk = 0.0029762 k( 302) = ( 0.5000000 0.0000000 0.1600000), wk = 0.0029762 k( 303) = ( 0.5000000 0.0000000 0.1400000), wk = 0.0029762 k( 304) = ( 0.5000000 0.0000000 0.1200000), wk = 0.0029762 k( 305) = ( 0.5000000 0.0000000 0.1000000), wk = 0.0029762 k( 306) = ( 0.5000000 0.0000000 0.0800000), wk = 0.0029762 k( 307) = ( 0.5000000 0.0000000 0.0600000), wk = 0.0029762 k( 308) = ( 0.5000000 0.0000000 0.0400000), wk = 0.0029762 k( 309) = ( 0.5000000 0.0000000 0.0200000), wk = 0.0029762 k( 310) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0029762 k( 311) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0029762 k( 312) = ( 0.3333333 0.3333333 0.0200000), wk = 0.0029762 k( 313) = ( 0.3333333 0.3333333 0.0400000), wk = 0.0029762 k( 314) = ( 0.3333333 0.3333333 0.0600000), wk = 0.0029762 k( 315) = ( 0.3333333 0.3333333 0.0800000), wk = 0.0029762 k( 316) = ( 0.3333333 0.3333333 0.1000000), wk = 0.0029762 k( 317) = ( 0.3333333 0.3333333 0.1200000), wk = 0.0029762 k( 318) = ( 0.3333333 0.3333333 0.1400000), wk = 0.0029762 k( 319) = ( 0.3333333 0.3333333 0.1600000), wk = 0.0029762 k( 320) = ( 0.3333333 0.3333333 0.1800000), wk = 0.0029762 k( 321) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0029762 k( 322) = ( 0.3333333 0.3333333 0.2200000), wk = 0.0029762 k( 323) = ( 0.3333333 0.3333333 0.2400000), wk = 0.0029762 k( 324) = ( 0.3333333 0.3333333 0.2600000), wk = 0.0029762 k( 325) = ( 0.3333333 0.3333333 0.2800000), wk = 0.0029762 k( 326) = ( 0.3333333 0.3333333 0.3000000), wk = 0.0029762 k( 327) = ( 0.3333333 0.3333333 0.3200000), wk = 0.0029762 k( 328) = ( 0.3333333 0.3333333 0.3400000), wk = 0.0029762 k( 329) = ( 0.3333333 0.3333333 0.3600000), wk = 0.0029762 k( 330) = ( 0.3333333 0.3333333 0.3800000), wk = 0.0029762 k( 331) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0029762 k( 332) = ( 0.3333333 0.3333333 0.4200000), wk = 0.0029762 k( 333) = ( 0.3333333 0.3333333 0.4400000), wk = 0.0029762 k( 334) = ( 0.3333333 0.3333333 0.4600000), wk = 0.0029762 k( 335) = ( 0.3333333 0.3333333 0.4800000), wk = 0.0029762 k( 336) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0029762 Dense grid: 13429 G-vectors FFT dimensions: ( 27, 27, 45) Smooth grid: 12661 G-vectors FFT dimensions: ( 25, 25, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 82, 24) NL pseudopotentials 0.04 Mb ( 41, 56) Each V/rho on FFT grid 0.01 Mb ( 729) Each G-vector array 0.00 Mb ( 282) G-vector shells 0.00 Mb ( 134) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.12 Mb ( 82, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.04 Mb ( 56, 2, 24) Check: negative/imaginary core charge= -0.000001 0.000000 The potential is recalculated from file : ./AlAs.save/charge-density.dat Starting wfc are 32 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 38.8 secs Computing kpt #: 2 total cpu time spent up to now is 39.0 secs Computing kpt #: 3 total cpu time spent up to now is 39.3 secs Computing kpt #: 4 total cpu time spent up to now is 39.6 secs Computing kpt #: 5 total cpu time spent up to now is 39.8 secs Computing kpt #: 6 total cpu time spent up to now is 40.1 secs Computing kpt #: 7 total cpu time spent up to now is 40.3 secs Computing kpt #: 8 total cpu time spent up to now is 40.6 secs Computing kpt #: 9 total cpu time spent up to now is 40.8 secs Computing kpt #: 10 total cpu time spent up to now is 41.1 secs Computing kpt #: 11 total cpu time spent up to now is 41.3 secs Computing kpt #: 12 total cpu time spent up to now is 41.6 secs Computing kpt #: 13 total cpu time spent up to now is 41.8 secs Computing kpt #: 14 total cpu time spent up to now is 42.1 secs Computing kpt #: 15 total cpu time spent up to now is 42.3 secs Computing kpt #: 16 total cpu time spent up to now is 42.6 secs Computing kpt #: 17 total cpu time spent up to now is 42.9 secs Computing kpt #: 18 total cpu time spent up to now is 43.2 secs Computing kpt #: 19 total cpu time spent up to now is 43.5 secs Computing kpt #: 20 total cpu time spent up to now is 43.8 secs Computing kpt #: 21 total cpu time spent up to now is 44.1 secs Computing kpt #: 22 total cpu time spent up to now is 44.4 secs Computing kpt #: 23 total cpu time spent up to now is 44.6 secs Computing kpt #: 24 total cpu time spent up to now is 44.9 secs Computing kpt #: 25 total cpu time spent up to now is 45.2 secs Computing kpt #: 26 total cpu time spent up to now is 45.5 secs Computing kpt #: 27 total cpu time spent up to now is 45.8 secs Computing kpt #: 28 total cpu time spent up to now is 46.0 secs Computing kpt #: 29 total cpu time spent up to now is 46.3 secs Computing kpt #: 30 total cpu time spent up to now is 46.6 secs Computing kpt #: 31 total cpu time spent up to now is 46.9 secs Computing kpt #: 32 total cpu time spent up to now is 47.2 secs Computing kpt #: 33 total cpu time spent up to now is 47.4 secs Computing kpt #: 34 total cpu time spent up to now is 47.7 secs Computing kpt #: 35 total cpu time spent up to now is 48.0 secs Computing kpt #: 36 total cpu time spent up to now is 48.2 secs Computing kpt #: 37 total cpu time spent up to now is 48.5 secs Computing kpt #: 38 total cpu time spent up to now is 48.7 secs Computing kpt #: 39 total cpu time spent up to now is 49.0 secs Computing kpt #: 40 total cpu time spent up to now is 49.3 secs Computing kpt #: 41 total cpu time spent up to now is 49.5 secs Computing kpt #: 42 total cpu time spent up to now is 49.8 secs Computing kpt #: 43 total cpu time spent up to now is 50.1 secs Computing kpt #: 44 total cpu time spent up to now is 50.3 secs Computing kpt #: 45 total cpu time spent up to now is 50.7 secs Computing kpt #: 46 total cpu time spent up to now is 50.9 secs Computing kpt #: 47 total cpu time spent up to now is 51.2 secs Computing kpt #: 48 total cpu time spent up to now is 51.5 secs Computing kpt #: 49 total cpu time spent up to now is 51.8 secs Computing kpt #: 50 total cpu time spent up to now is 52.1 secs Computing kpt #: 51 total cpu time spent up to now is 52.3 secs Computing kpt #: 52 total cpu time spent up to now is 52.6 secs Computing kpt #: 53 total cpu time spent up to now is 52.9 secs Computing kpt #: 54 total cpu time spent up to now is 53.1 secs Computing kpt #: 55 total cpu time spent up to now is 53.4 secs Computing kpt #: 56 total cpu time spent up to now is 53.7 secs Computing kpt #: 57 total cpu time spent up to now is 53.9 secs Computing kpt #: 58 total cpu time spent up to now is 54.2 secs Computing kpt #: 59 total cpu time spent up to now is 54.5 secs Computing kpt #: 60 total cpu time spent up to now is 54.7 secs Computing kpt #: 61 total cpu time spent up to now is 55.0 secs Computing kpt #: 62 total cpu time spent up to now is 55.3 secs Computing kpt #: 63 total cpu time spent up to now is 55.6 secs Computing kpt #: 64 total cpu time spent up to now is 56.0 secs Computing kpt #: 65 total cpu time spent up to now is 56.3 secs Computing kpt #: 66 total cpu time spent up to now is 56.6 secs Computing kpt #: 67 total cpu time spent up to now is 57.0 secs Computing kpt #: 68 total cpu time spent up to now is 57.3 secs Computing kpt #: 69 total cpu time spent up to now is 57.7 secs Computing kpt #: 70 total cpu time spent up to now is 58.2 secs Computing kpt #: 71 total cpu time spent up to now is 58.8 secs Computing kpt #: 72 total cpu time spent up to now is 59.3 secs Computing kpt #: 73 total cpu time spent up to now is 59.6 secs Computing kpt #: 74 total cpu time spent up to now is 60.0 secs Computing kpt #: 75 total cpu time spent up to now is 60.5 secs Computing kpt #: 76 total cpu time spent up to now is 60.9 secs Computing kpt #: 77 total cpu time spent up to now is 61.5 secs Computing kpt #: 78 total cpu time spent up to now is 61.9 secs Computing kpt #: 79 total cpu time spent up to now is 62.3 secs Computing kpt #: 80 total cpu time spent up to now is 62.7 secs Computing kpt #: 81 total cpu time spent up to now is 63.1 secs Computing kpt #: 82 total cpu time spent up to now is 63.4 secs Computing kpt #: 83 total cpu time spent up to now is 63.7 secs Computing kpt #: 84 total cpu time spent up to now is 64.0 secs Computing kpt #: 85 total cpu time spent up to now is 64.4 secs Computing kpt #: 86 total cpu time spent up to now is 64.7 secs Computing kpt #: 87 total cpu time spent up to now is 64.9 secs Computing kpt #: 88 total cpu time spent up to now is 65.2 secs Computing kpt #: 89 total cpu time spent up to now is 65.5 secs Computing kpt #: 90 total cpu time spent up to now is 65.8 secs Computing kpt #: 91 total cpu time spent up to now is 66.1 secs Computing kpt #: 92 total cpu time spent up to now is 66.4 secs Computing kpt #: 93 total cpu time spent up to now is 66.6 secs Computing kpt #: 94 total cpu time spent up to now is 66.9 secs Computing kpt #: 95 total cpu time spent up to now is 67.3 secs Computing kpt #: 96 total cpu time spent up to now is 67.5 secs Computing kpt #: 97 total cpu time spent up to now is 67.8 secs Computing kpt #: 98 total cpu time spent up to now is 68.1 secs Computing kpt #: 99 total cpu time spent up to now is 68.4 secs Computing kpt #: 100 total cpu time spent up to now is 68.7 secs Computing kpt #: 101 total cpu time spent up to now is 69.0 secs Computing kpt #: 102 total cpu time spent up to now is 69.2 secs Computing kpt #: 103 total cpu time spent up to now is 69.5 secs Computing kpt #: 104 total cpu time spent up to now is 69.8 secs Computing kpt #: 105 total cpu time spent up to now is 70.0 secs Computing kpt #: 106 total cpu time spent up to now is 70.3 secs Computing kpt #: 107 total cpu time spent up to now is 70.6 secs Computing kpt #: 108 total cpu time spent up to now is 70.8 secs Computing kpt #: 109 total cpu time spent up to now is 71.1 secs Computing kpt #: 110 total cpu time spent up to now is 71.4 secs Computing kpt #: 111 total cpu time spent up to now is 71.7 secs Computing kpt #: 112 total cpu time spent up to now is 71.9 secs Computing kpt #: 113 total cpu time spent up to now is 72.2 secs Computing kpt #: 114 total cpu time spent up to now is 72.5 secs Computing kpt #: 115 total cpu time spent up to now is 72.7 secs Computing kpt #: 116 total cpu time spent up to now is 73.0 secs Computing kpt #: 117 total cpu time spent up to now is 73.3 secs Computing kpt #: 118 total cpu time spent up to now is 73.6 secs Computing kpt #: 119 total cpu time spent up to now is 73.9 secs Computing kpt #: 120 total cpu time spent up to now is 74.2 secs Computing kpt #: 121 total cpu time spent up to now is 74.5 secs Computing kpt #: 122 total cpu time spent up to now is 74.8 secs Computing kpt #: 123 total cpu time spent up to now is 75.0 secs Computing kpt #: 124 total cpu time spent up to now is 75.3 secs Computing kpt #: 125 total cpu time spent up to now is 75.5 secs Computing kpt #: 126 total cpu time spent up to now is 75.8 secs Computing kpt #: 127 total cpu time spent up to now is 76.0 secs Computing kpt #: 128 total cpu time spent up to now is 76.3 secs Computing kpt #: 129 total cpu time spent up to now is 76.6 secs Computing kpt #: 130 total cpu time spent up to now is 76.8 secs Computing kpt #: 131 total cpu time spent up to now is 77.1 secs Computing kpt #: 132 total cpu time spent up to now is 77.3 secs Computing kpt #: 133 total cpu time spent up to now is 77.5 secs Computing kpt #: 134 total cpu time spent up to now is 77.8 secs Computing kpt #: 135 total cpu time spent up to now is 78.1 secs Computing kpt #: 136 total cpu time spent up to now is 78.4 secs Computing kpt #: 137 total cpu time spent up to now is 78.7 secs Computing kpt #: 138 total cpu time spent up to now is 78.9 secs Computing kpt #: 139 total cpu time spent up to now is 79.2 secs Computing kpt #: 140 total cpu time spent up to now is 79.4 secs Computing kpt #: 141 total cpu time spent up to now is 79.9 secs Computing kpt #: 142 total cpu time spent up to now is 80.2 secs Computing kpt #: 143 total cpu time spent up to now is 80.5 secs Computing kpt #: 144 total cpu time spent up to now is 80.8 secs Computing kpt #: 145 total cpu time spent up to now is 81.1 secs Computing kpt #: 146 total cpu time spent up to now is 81.3 secs Computing kpt #: 147 total cpu time spent up to now is 81.6 secs Computing kpt #: 148 total cpu time spent up to now is 81.9 secs Computing kpt #: 149 total cpu time spent up to now is 82.1 secs Computing kpt #: 150 total cpu time spent up to now is 82.4 secs Computing kpt #: 151 total cpu time spent up to now is 82.6 secs Computing kpt #: 152 total cpu time spent up to now is 83.0 secs Computing kpt #: 153 total cpu time spent up to now is 83.3 secs Computing kpt #: 154 total cpu time spent up to now is 83.6 secs Computing kpt #: 155 total cpu time spent up to now is 84.0 secs Computing kpt #: 156 total cpu time spent up to now is 84.3 secs Computing kpt #: 157 total cpu time spent up to now is 84.8 secs Computing kpt #: 158 total cpu time spent up to now is 85.2 secs Computing kpt #: 159 total cpu time spent up to now is 85.6 secs Computing kpt #: 160 total cpu time spent up to now is 86.0 secs Computing kpt #: 161 total cpu time spent up to now is 86.5 secs Computing kpt #: 162 total cpu time spent up to now is 86.9 secs Computing kpt #: 163 total cpu time spent up to now is 87.2 secs Computing kpt #: 164 total cpu time spent up to now is 87.5 secs Computing kpt #: 165 total cpu time spent up to now is 87.8 secs Computing kpt #: 166 total cpu time spent up to now is 88.1 secs Computing kpt #: 167 total cpu time spent up to now is 88.4 secs Computing kpt #: 168 total cpu time spent up to now is 88.6 secs Computing kpt #: 169 total cpu time spent up to now is 88.9 secs Computing kpt #: 170 total cpu time spent up to now is 89.1 secs Computing kpt #: 171 total cpu time spent up to now is 89.5 secs Computing kpt #: 172 total cpu time spent up to now is 89.8 secs Computing kpt #: 173 total cpu time spent up to now is 90.1 secs Computing kpt #: 174 total cpu time spent up to now is 90.4 secs Computing kpt #: 175 total cpu time spent up to now is 90.6 secs Computing kpt #: 176 total cpu time spent up to now is 90.9 secs Computing kpt #: 177 total cpu time spent up to now is 91.2 secs Computing kpt #: 178 total cpu time spent up to now is 91.4 secs Computing kpt #: 179 total cpu time spent up to now is 91.7 secs Computing kpt #: 180 total cpu time spent up to now is 92.0 secs Computing kpt #: 181 total cpu time spent up to now is 92.2 secs Computing kpt #: 182 total cpu time spent up to now is 92.5 secs Computing kpt #: 183 total cpu time spent up to now is 92.8 secs Computing kpt #: 184 total cpu time spent up to now is 93.0 secs Computing kpt #: 185 total cpu time spent up to now is 93.3 secs Computing kpt #: 186 total cpu time spent up to now is 93.5 secs Computing kpt #: 187 total cpu time spent up to now is 93.7 secs Computing kpt #: 188 total cpu time spent up to now is 93.9 secs Computing kpt #: 189 total cpu time spent up to now is 94.1 secs Computing kpt #: 190 total cpu time spent up to now is 94.3 secs Computing kpt #: 191 total cpu time spent up to now is 94.5 secs Computing kpt #: 192 total cpu time spent up to now is 94.7 secs Computing kpt #: 193 total cpu time spent up to now is 95.0 secs Computing kpt #: 194 total cpu time spent up to now is 95.2 secs Computing kpt #: 195 total cpu time spent up to now is 95.4 secs Computing kpt #: 196 total cpu time spent up to now is 95.6 secs Computing kpt #: 197 total cpu time spent up to now is 95.8 secs Computing kpt #: 198 total cpu time spent up to now is 96.0 secs Computing kpt #: 199 total cpu time spent up to now is 96.2 secs Computing kpt #: 200 total cpu time spent up to now is 96.4 secs Computing kpt #: 201 total cpu time spent up to now is 96.6 secs Computing kpt #: 202 total cpu time spent up to now is 96.7 secs Computing kpt #: 203 total cpu time spent up to now is 96.9 secs Computing kpt #: 204 total cpu time spent up to now is 97.1 secs Computing kpt #: 205 total cpu time spent up to now is 97.4 secs Computing kpt #: 206 total cpu time spent up to now is 97.6 secs Computing kpt #: 207 total cpu time spent up to now is 97.9 secs Computing kpt #: 208 total cpu time spent up to now is 98.1 secs Computing kpt #: 209 total cpu time spent up to now is 98.3 secs Computing kpt #: 210 total cpu time spent up to now is 98.5 secs Computing kpt #: 211 total cpu time spent up to now is 98.8 secs Computing kpt #: 212 total cpu time spent up to now is 99.0 secs Computing kpt #: 213 total cpu time spent up to now is 99.3 secs Computing kpt #: 214 total cpu time spent up to now is 99.6 secs Computing kpt #: 215 total cpu time spent up to now is 99.8 secs Computing kpt #: 216 total cpu time spent up to now is 100.1 secs Computing kpt #: 217 total cpu time spent up to now is 100.3 secs Computing kpt #: 218 total cpu time spent up to now is 100.5 secs Computing kpt #: 219 total cpu time spent up to now is 100.8 secs Computing kpt #: 220 total cpu time spent up to now is 101.0 secs Computing kpt #: 221 total cpu time spent up to now is 101.3 secs Computing kpt #: 222 total cpu time spent up to now is 101.6 secs Computing kpt #: 223 total cpu time spent up to now is 101.8 secs Computing kpt #: 224 total cpu time spent up to now is 102.1 secs Computing kpt #: 225 total cpu time spent up to now is 102.4 secs Computing kpt #: 226 total cpu time spent up to now is 102.7 secs Computing kpt #: 227 total cpu time spent up to now is 102.9 secs Computing kpt #: 228 total cpu time spent up to now is 103.2 secs Computing kpt #: 229 total cpu time spent up to now is 103.5 secs Computing kpt #: 230 total cpu time spent up to now is 103.8 secs Computing kpt #: 231 total cpu time spent up to now is 104.1 secs Computing kpt #: 232 total cpu time spent up to now is 104.3 secs Computing kpt #: 233 total cpu time spent up to now is 104.6 secs Computing kpt #: 234 total cpu time spent up to now is 104.9 secs Computing kpt #: 235 total cpu time spent up to now is 105.2 secs Computing kpt #: 236 total cpu time spent up to now is 105.5 secs Computing kpt #: 237 total cpu time spent up to now is 105.8 secs Computing kpt #: 238 total cpu time spent up to now is 106.1 secs Computing kpt #: 239 total cpu time spent up to now is 106.3 secs Computing kpt #: 240 total cpu time spent up to now is 106.6 secs Computing kpt #: 241 total cpu time spent up to now is 106.9 secs Computing kpt #: 242 total cpu time spent up to now is 107.2 secs Computing kpt #: 243 total cpu time spent up to now is 107.4 secs Computing kpt #: 244 total cpu time spent up to now is 107.7 secs Computing kpt #: 245 total cpu time spent up to now is 108.0 secs Computing kpt #: 246 total cpu time spent up to now is 108.3 secs Computing kpt #: 247 total cpu time spent up to now is 108.5 secs Computing kpt #: 248 total cpu time spent up to now is 108.8 secs Computing kpt #: 249 total cpu time spent up to now is 109.1 secs Computing kpt #: 250 total cpu time spent up to now is 109.4 secs Computing kpt #: 251 total cpu time spent up to now is 109.7 secs Computing kpt #: 252 total cpu time spent up to now is 109.9 secs Computing kpt #: 253 total cpu time spent up to now is 110.3 secs Computing kpt #: 254 total cpu time spent up to now is 110.5 secs Computing kpt #: 255 total cpu time spent up to now is 110.8 secs Computing kpt #: 256 total cpu time spent up to now is 111.1 secs Computing kpt #: 257 total cpu time spent up to now is 111.4 secs Computing kpt #: 258 total cpu time spent up to now is 111.7 secs Computing kpt #: 259 total cpu time spent up to now is 111.9 secs Computing kpt #: 260 total cpu time spent up to now is 112.2 secs Computing kpt #: 261 total cpu time spent up to now is 112.5 secs Computing kpt #: 262 total cpu time spent up to now is 112.7 secs Computing kpt #: 263 total cpu time spent up to now is 112.9 secs Computing kpt #: 264 total cpu time spent up to now is 113.2 secs Computing kpt #: 265 total cpu time spent up to now is 113.4 secs Computing kpt #: 266 total cpu time spent up to now is 113.7 secs Computing kpt #: 267 total cpu time spent up to now is 113.9 secs Computing kpt #: 268 total cpu time spent up to now is 114.2 secs Computing kpt #: 269 total cpu time spent up to now is 114.4 secs Computing kpt #: 270 total cpu time spent up to now is 114.6 secs Computing kpt #: 271 total cpu time spent up to now is 114.9 secs Computing kpt #: 272 total cpu time spent up to now is 115.1 secs Computing kpt #: 273 total cpu time spent up to now is 115.4 secs Computing kpt #: 274 total cpu time spent up to now is 115.7 secs Computing kpt #: 275 total cpu time spent up to now is 116.0 secs Computing kpt #: 276 total cpu time spent up to now is 116.3 secs Computing kpt #: 277 total cpu time spent up to now is 116.6 secs Computing kpt #: 278 total cpu time spent up to now is 116.9 secs Computing kpt #: 279 total cpu time spent up to now is 117.3 secs Computing kpt #: 280 total cpu time spent up to now is 117.6 secs Computing kpt #: 281 total cpu time spent up to now is 117.9 secs Computing kpt #: 282 total cpu time spent up to now is 118.3 secs Computing kpt #: 283 total cpu time spent up to now is 118.7 secs Computing kpt #: 284 total cpu time spent up to now is 119.0 secs Computing kpt #: 285 total cpu time spent up to now is 119.2 secs Computing kpt #: 286 total cpu time spent up to now is 119.4 secs Computing kpt #: 287 total cpu time spent up to now is 119.6 secs Computing kpt #: 288 total cpu time spent up to now is 119.8 secs Computing kpt #: 289 total cpu time spent up to now is 120.0 secs Computing kpt #: 290 total cpu time spent up to now is 120.2 secs Computing kpt #: 291 total cpu time spent up to now is 120.4 secs Computing kpt #: 292 total cpu time spent up to now is 120.6 secs Computing kpt #: 293 total cpu time spent up to now is 120.9 secs Computing kpt #: 294 total cpu time spent up to now is 121.1 secs Computing kpt #: 295 total cpu time spent up to now is 121.3 secs Computing kpt #: 296 total cpu time spent up to now is 121.6 secs Computing kpt #: 297 total cpu time spent up to now is 121.8 secs Computing kpt #: 298 total cpu time spent up to now is 122.2 secs Computing kpt #: 299 total cpu time spent up to now is 122.4 secs Computing kpt #: 300 total cpu time spent up to now is 122.7 secs Computing kpt #: 301 total cpu time spent up to now is 123.1 secs Computing kpt #: 302 total cpu time spent up to now is 123.3 secs Computing kpt #: 303 total cpu time spent up to now is 123.6 secs Computing kpt #: 304 total cpu time spent up to now is 123.8 secs Computing kpt #: 305 total cpu time spent up to now is 124.1 secs Computing kpt #: 306 total cpu time spent up to now is 124.3 secs Computing kpt #: 307 total cpu time spent up to now is 124.5 secs Computing kpt #: 308 total cpu time spent up to now is 124.8 secs Computing kpt #: 309 total cpu time spent up to now is 125.0 secs Computing kpt #: 310 total cpu time spent up to now is 125.2 secs Computing kpt #: 311 total cpu time spent up to now is 125.7 secs Computing kpt #: 312 total cpu time spent up to now is 126.2 secs Computing kpt #: 313 total cpu time spent up to now is 126.6 secs Computing kpt #: 314 total cpu time spent up to now is 127.1 secs Computing kpt #: 315 total cpu time spent up to now is 127.5 secs Computing kpt #: 316 total cpu time spent up to now is 127.9 secs Computing kpt #: 317 total cpu time spent up to now is 128.5 secs Computing kpt #: 318 total cpu time spent up to now is 128.9 secs Computing kpt #: 319 total cpu time spent up to now is 129.3 secs Computing kpt #: 320 total cpu time spent up to now is 129.6 secs Computing kpt #: 321 total cpu time spent up to now is 130.0 secs Computing kpt #: 322 total cpu time spent up to now is 130.4 secs Computing kpt #: 323 total cpu time spent up to now is 130.8 secs Computing kpt #: 324 total cpu time spent up to now is 131.1 secs Computing kpt #: 325 total cpu time spent up to now is 131.5 secs Computing kpt #: 326 total cpu time spent up to now is 131.8 secs Computing kpt #: 327 total cpu time spent up to now is 132.1 secs Computing kpt #: 328 total cpu time spent up to now is 132.4 secs Computing kpt #: 329 total cpu time spent up to now is 132.8 secs Computing kpt #: 330 total cpu time spent up to now is 133.1 secs Computing kpt #: 331 total cpu time spent up to now is 133.5 secs Computing kpt #: 332 total cpu time spent up to now is 133.9 secs Computing kpt #: 333 total cpu time spent up to now is 134.2 secs Computing kpt #: 334 total cpu time spent up to now is 134.5 secs Computing kpt #: 335 total cpu time spent up to now is 134.8 secs Computing kpt #: 336 total cpu time spent up to now is 135.0 secs ethr = 6.25E-11, avg # of iterations = 22.7 total cpu time spent up to now is 135.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1617 PWs) bands (ev): -6.9280 -6.9280 -5.4472 -5.4472 -0.5965 -0.5965 4.0322 4.0322 4.2031 4.2031 4.9036 4.9036 5.1950 5.1950 5.2363 5.2363 6.9413 6.9413 7.3919 7.3919 9.1173 9.1173 9.1376 9.1376 k = 0.0109 0.0063-0.0000 ( 1601 PWs) bands (ev): -6.9270 -6.9270 -5.4465 -5.4464 -0.5961 -0.5949 4.0228 4.0280 4.1957 4.1958 4.8951 4.9045 5.1846 5.1968 5.2291 5.2304 6.9504 6.9544 7.4029 7.4033 9.1170 9.1171 9.1381 9.1381 k = 0.0217 0.0126-0.0000 ( 1601 PWs) bands (ev): -6.9238 -6.9238 -5.4442 -5.4441 -0.5938 -0.5914 3.9983 4.0091 4.1748 4.1759 4.8780 4.8967 5.1597 5.1884 5.2113 5.2186 6.9815 6.9893 7.4352 7.4358 9.1126 9.1127 9.1433 9.1433 k = 0.0326 0.0188-0.0000 ( 1597 PWs) bands (ev): -6.9185 -6.9185 -5.4403 -5.4402 -0.5897 -0.5859 3.9558 3.9727 4.1454 4.1482 4.8501 4.8772 5.1193 5.1584 5.1989 5.2073 7.0323 7.0435 7.4865 7.4869 9.1011 9.1012 9.1561 9.1562 k = 0.0435 0.0251-0.0000 ( 1603 PWs) bands (ev): -6.9110 -6.9110 -5.4349 -5.4347 -0.5836 -0.5786 3.8936 3.9160 4.1129 4.1173 4.8078 4.8400 5.0726 5.1156 5.1897 5.1961 7.1001 7.1142 7.5531 7.5534 9.0847 9.0847 9.1757 9.1758 k = 0.0543 0.0314-0.0000 ( 1603 PWs) bands (ev): -6.9015 -6.9015 -5.4280 -5.4278 -0.5757 -0.5693 3.8126 3.8391 4.0803 4.0855 4.7474 4.7791 5.0305 5.0717 5.1790 5.1838 7.1811 7.1976 7.6307 7.6320 9.0655 9.0655 9.2012 9.2013 k = 0.0652 0.0377-0.0000 ( 1599 PWs) bands (ev): -6.8899 -6.8899 -5.4196 -5.4194 -0.5659 -0.5582 3.7159 3.7454 4.0476 4.0529 4.6675 4.6937 4.9973 5.0318 5.1660 5.1697 7.2715 7.2898 7.7159 7.7187 9.0461 9.0461 9.2321 9.2322 k = 0.0761 0.0439-0.0000 ( 1595 PWs) bands (ev): -6.8761 -6.8761 -5.4097 -5.4095 -0.5544 -0.5453 3.6069 3.6386 4.0138 4.0189 4.5703 4.5893 4.9705 4.9968 5.1507 5.1535 7.3669 7.3864 7.8058 7.8102 9.0288 9.0289 9.2679 9.2681 k = 0.0870 0.0502-0.0000 ( 1591 PWs) bands (ev): -6.8604 -6.8603 -5.3984 -5.3981 -0.5411 -0.5305 3.4886 3.5223 3.9784 3.9829 4.4596 4.4719 4.9466 4.9651 5.1329 5.1351 7.4628 7.4827 7.8974 7.9036 9.0169 9.0173 9.3085 9.3087 k = 0.0978 0.0565-0.0000 ( 1597 PWs) bands (ev): -6.8425 -6.8425 -5.3858 -5.3854 -0.5261 -0.5140 3.3635 3.3988 3.9408 3.9448 4.3388 4.3457 4.9232 4.9350 5.1128 5.1144 7.5542 7.5738 7.9886 7.9965 9.0138 9.0149 9.3527 9.3530 k = 0.1087 0.0628-0.0000 ( 1599 PWs) bands (ev): -6.8227 -6.8226 -5.3718 -5.3714 -0.5096 -0.4959 3.2337 3.2704 3.9010 3.9043 4.2113 4.2139 4.8991 4.9052 5.0903 5.0916 7.6362 7.6547 8.0773 8.0869 9.0244 9.0266 9.4004 9.4007 k = 0.1196 0.0690-0.0000 ( 1599 PWs) bands (ev): -6.8008 -6.8008 -5.3565 -5.3560 -0.4916 -0.4761 3.1006 3.1387 3.8585 3.8606 4.0793 4.0797 4.8734 4.8746 5.0656 5.0665 7.7040 7.7207 8.1620 8.1731 9.0524 9.0563 9.4507 9.4509 k = 0.1304 0.0753-0.0000 ( 1599 PWs) bands (ev): -6.7770 -6.7769 -5.3400 -5.3395 -0.4721 -0.4549 2.9655 3.0051 3.8111 3.8113 3.9462 3.9477 4.8427 4.8458 5.0388 5.0394 7.7541 7.7684 8.2413 8.2540 9.1006 9.1068 9.5028 9.5030 k = 0.1413 0.0816-0.0000 ( 1599 PWs) bands (ev): -6.7512 -6.7512 -5.3223 -5.3218 -0.4514 -0.4322 2.8295 2.8705 3.7403 3.7473 3.8288 3.8311 4.8092 4.8161 5.0101 5.0103 7.7848 7.7964 8.3147 8.3289 9.1695 9.1783 9.5559 9.5560 k = 0.1522 0.0879-0.0000 ( 1603 PWs) bands (ev): -6.7235 -6.7235 -5.3036 -5.3030 -0.4295 -0.4082 2.6935 2.7361 3.6244 3.6370 3.7537 3.7590 4.7735 4.7840 4.9794 4.9796 7.7967 7.8058 8.3816 8.3972 9.2570 9.2685 9.6086 9.6088 k = 0.1630 0.0941-0.0000 ( 1601 PWs) bands (ev): -6.6939 -6.6939 -5.2838 -5.2832 -0.4067 -0.3832 2.5584 2.6026 3.4877 3.5023 3.7016 3.7067 4.7356 4.7494 4.9469 4.9475 7.7923 7.7991 8.4419 8.4589 9.3577 9.3716 9.6599 9.6607 k = 0.1739 0.1004-0.0000 ( 1603 PWs) bands (ev): -6.6626 -6.6625 -5.2632 -5.2625 -0.3830 -0.3572 2.4248 2.4707 3.3462 3.3625 3.6539 3.6586 4.6952 4.7120 4.9130 4.9140 7.7749 7.7797 8.4958 8.5139 9.4622 9.4768 9.7083 9.7103 k = 0.1848 0.1067-0.0000 ( 1603 PWs) bands (ev): -6.6294 -6.6294 -5.2418 -5.2410 -0.3589 -0.3304 2.2935 2.3413 3.2037 3.2215 3.6075 3.6118 4.6523 4.6720 4.8781 4.8796 7.7474 7.7507 8.5430 8.5620 9.5522 9.5619 9.7535 9.7575 k = 0.1957 0.1130-0.0000 ( 1599 PWs) bands (ev): -6.5946 -6.5945 -5.2197 -5.2189 -0.3345 -0.3033 2.1652 2.2149 3.0613 3.0807 3.5616 3.5658 4.6068 4.6290 4.8425 4.8443 7.7127 7.7147 8.5836 8.6030 9.5927 9.5958 9.7976 9.8001 k = 0.2065 0.1192-0.0000 ( 1595 PWs) bands (ev): -6.5580 -6.5580 -5.1970 -5.1962 -0.3102 -0.2759 2.0406 2.0923 2.9196 2.9405 3.5163 3.5203 4.5585 4.5831 4.8064 4.8086 7.6729 7.6739 8.6173 8.6367 9.5773 9.5901 9.8364 9.8368 k = 0.2174 0.1255-0.0000 ( 1599 PWs) bands (ev): -6.5199 -6.5199 -5.1739 -5.1730 -0.2863 -0.2489 1.9203 1.9741 2.7791 2.8016 3.4717 3.4755 4.5073 4.5341 4.7701 4.7727 7.6297 7.6299 8.6439 8.6627 9.5436 9.5621 9.8680 9.8684 k = 0.2283 0.1318-0.0000 ( 1603 PWs) bands (ev): -6.4803 -6.4803 -5.1506 -5.1496 -0.2634 -0.2225 1.8050 1.8611 2.6402 2.6643 3.4277 3.4314 4.4533 4.4821 4.7340 4.7368 7.5837 7.5842 8.6631 8.6808 9.5046 9.5271 9.8935 9.8941 k = 0.2391 0.1381-0.0000 ( 1607 PWs) bands (ev): -6.4392 -6.4392 -5.1271 -5.1260 -0.2419 -0.1975 1.6956 1.7539 2.5031 2.5290 3.3845 3.3882 4.3965 4.4271 4.6982 4.7011 7.5366 7.5375 8.6747 8.6910 9.4646 9.4904 9.9131 9.9138 k = 0.2500 0.1443-0.0000 ( 1603 PWs) bands (ev): -6.3968 -6.3967 -5.1036 -5.1025 -0.2224 -0.1743 1.5931 1.6534 2.3683 2.3960 3.3424 3.3460 4.3371 4.3692 4.6629 4.6660 7.4891 7.4904 8.6787 8.6934 9.4258 9.4542 9.9268 9.9274 k = 0.2609 0.1506-0.0000 ( 1599 PWs) bands (ev): -6.3531 -6.3530 -5.0803 -5.0792 -0.2056 -0.1538 1.4981 1.5604 2.2359 2.2657 3.3013 3.3049 4.2752 4.3086 4.6284 4.6315 7.4416 7.4432 8.6754 8.6882 9.3892 9.4196 9.9354 9.9359 k = 0.2717 0.1569-0.0000 ( 1601 PWs) bands (ev): -6.3082 -6.3082 -5.0575 -5.0562 -0.1921 -0.1367 1.4119 1.4754 2.1063 2.1385 3.2613 3.2649 4.2109 4.2453 4.5947 4.5978 7.3943 7.3961 8.6652 8.6762 9.3550 9.3867 9.9392 9.9397 k = 0.2826 0.1632-0.0000 ( 1593 PWs) bands (ev): -6.2623 -6.2623 -5.0352 -5.0339 -0.1827 -0.1240 1.3352 1.3992 1.9798 2.0149 3.2227 3.2263 4.1444 4.1797 4.5621 4.5650 7.3482 7.3502 8.6491 8.6583 9.3234 9.3557 9.9388 9.9392 k = 0.2935 0.1694-0.0000 ( 1593 PWs) bands (ev): -6.2155 -6.2155 -5.0136 -5.0123 -0.1780 -0.1165 1.2688 1.3320 1.8569 1.8957 3.1855 3.1891 4.0761 4.1121 4.5304 4.5333 7.3031 7.3052 8.6277 8.6354 9.2941 9.3264 9.9348 9.9351 k = 0.3043 0.1757-0.0000 ( 1593 PWs) bands (ev): -6.1679 -6.1679 -4.9931 -4.9918 -0.1783 -0.1149 1.2133 1.2738 1.7383 1.7817 3.1497 3.1533 4.0062 4.0427 4.5000 4.5027 7.2594 7.2615 8.6024 8.6088 9.2670 9.2985 9.9278 9.9280 k = 0.3152 0.1820-0.0000 ( 1587 PWs) bands (ev): -6.1198 -6.1197 -4.9738 -4.9724 -0.1839 -0.1195 1.1685 1.2236 1.6247 1.6745 3.1155 3.1192 3.9349 3.9718 4.4708 4.4733 7.2171 7.2192 8.5744 8.5797 9.2417 9.2721 9.9185 9.9187 k = 0.3261 0.1883-0.0000 ( 1575 PWs) bands (ev): -6.0712 -6.0711 -4.9558 -4.9544 -0.1946 -0.1304 1.1333 1.1793 1.5177 1.5762 3.0829 3.0866 3.8628 3.8998 4.4429 4.4453 7.1765 7.1785 8.5445 8.5491 9.2181 9.2470 9.9077 9.9079 k = 0.3370 0.1945-0.0000 ( 1575 PWs) bands (ev): -6.0223 -6.0223 -4.9394 -4.9380 -0.2100 -0.1470 1.1046 1.1371 1.4202 1.4907 3.0520 3.0558 3.7900 3.8270 4.4164 4.4186 7.1377 7.1397 8.5138 8.5178 9.1957 9.2228 9.8954 9.8955 k = 0.3478 0.2008-0.0000 ( 1571 PWs) bands (ev): -5.9735 -5.9734 -4.9248 -4.9234 -0.2294 -0.1686 1.0760 1.0916 1.3379 1.4229 3.0228 3.0267 3.7169 3.7538 4.3913 4.3933 7.1008 7.1026 8.4830 8.4865 9.1746 9.1997 9.8823 9.8824 k = 0.3587 0.2071-0.0000 ( 1569 PWs) bands (ev): -5.9249 -5.9248 -4.9122 -4.9107 -0.2516 -0.1938 1.0372 1.0376 1.2804 1.3770 2.9955 2.9994 3.6442 3.6806 4.3677 4.3695 7.0659 7.0676 8.4528 8.4559 9.1548 9.1779 9.8688 9.8689 k = 0.3696 0.2134-0.0000 ( 1573 PWs) bands (ev): -5.8768 -5.8767 -4.9015 -4.9001 -0.2757 -0.2215 0.9742 0.9810 1.2536 1.3532 2.9699 2.9740 3.5721 3.6080 4.3456 4.3473 7.0331 7.0347 8.4236 8.4263 9.1362 9.1573 9.8552 9.8553 k = 0.3804 0.2196-0.0000 ( 1573 PWs) bands (ev): -5.8295 -5.8294 -4.8930 -4.8916 -0.3005 -0.2502 0.9044 0.9117 1.2520 1.3473 2.9463 2.9505 3.5013 3.5363 4.3252 4.3267 7.0024 7.0039 8.3959 8.3984 9.1189 9.1380 9.8418 9.8419 k = 0.3913 0.2259-0.0000 ( 1573 PWs) bands (ev): -5.7834 -5.7833 -4.8867 -4.8853 -0.3250 -0.2789 0.8324 0.8378 1.2661 1.3542 2.9246 2.9289 3.4324 3.4662 4.3063 4.3077 6.9742 6.9756 8.3700 8.3722 9.1031 9.1202 9.8290 9.8290 k = 0.4022 0.2322-0.0000 ( 1573 PWs) bands (ev): -5.7389 -5.7388 -4.8826 -4.8812 -0.3482 -0.3064 0.7614 0.7646 1.2894 1.3696 2.9049 2.9093 3.3660 3.3983 4.2892 4.2904 6.9483 6.9496 8.3461 8.3481 9.0886 9.1038 9.8168 9.8168 k = 0.4130 0.2385-0.0000 ( 1577 PWs) bands (ev): -5.6965 -5.6963 -4.8804 -4.8792 -0.3696 -0.3321 0.6938 0.6950 1.3181 1.3903 2.8871 2.8916 3.3029 3.3333 4.2738 4.2748 6.9250 6.9261 8.3242 8.3259 9.0756 9.0889 9.8054 9.8055 k = 0.4239 0.2447-0.0000 ( 1584 PWs) bands (ev): -5.6566 -5.6564 -4.8802 -4.8790 -0.3885 -0.3554 0.6307 0.6310 1.3497 1.4138 2.8715 2.8760 3.2438 3.2719 4.2601 4.2610 6.9041 6.9051 8.3047 8.3063 9.0638 9.0753 9.7951 9.7951 k = 0.4348 0.2510-0.0000 ( 1584 PWs) bands (ev): -5.6198 -5.6196 -4.8815 -4.8804 -0.4045 -0.3760 0.5729 0.5741 1.3822 1.4382 2.8579 2.8624 3.1899 3.2152 4.2482 4.2490 6.8860 6.8868 8.2878 8.2891 9.0539 9.0636 9.7859 9.7859 k = 0.4457 0.2573-0.0000 ( 1584 PWs) bands (ev): -5.5869 -5.5867 -4.8840 -4.8830 -0.4176 -0.3936 0.5225 0.5243 1.4140 1.4616 2.8464 2.8508 3.1420 3.1640 4.2381 4.2387 6.8705 6.8712 8.2734 8.2745 9.0455 9.0536 9.7780 9.7780 k = 0.4565 0.2636-0.0000 ( 1584 PWs) bands (ev): -5.5584 -5.5583 -4.8871 -4.8863 -0.4276 -0.4082 0.4802 0.4821 1.4436 1.4824 2.8372 2.8412 3.1012 3.1195 4.2298 4.2303 6.8578 6.8584 8.2615 8.2624 9.0388 9.0452 9.7714 9.7714 k = 0.4674 0.2698-0.0000 ( 1584 PWs) bands (ev): -5.5353 -5.5351 -4.8904 -4.8898 -0.4346 -0.4200 0.4466 0.4484 1.4695 1.4992 2.8302 2.8336 3.0687 3.0827 4.2234 4.2237 6.8479 6.8484 8.2523 8.2530 9.0338 9.0386 9.7662 9.7662 k = 0.4783 0.2761-0.0000 ( 1584 PWs) bands (ev): -5.5181 -5.5180 -4.8932 -4.8928 -0.4388 -0.4290 0.4224 0.4237 1.4906 1.5107 2.8254 2.8279 3.0453 3.0548 4.2188 4.2190 6.8409 6.8412 8.2457 8.2462 9.0304 9.0335 9.7625 9.7625 k = 0.4891 0.2824-0.0000 ( 1578 PWs) bands (ev): -5.5075 -5.5074 -4.8951 -4.8949 -0.4402 -0.4353 0.4079 0.4086 1.5058 1.5159 2.8229 2.8242 3.0319 3.0367 4.2160 4.2162 6.8367 6.8368 8.2419 8.2421 9.0287 9.0303 9.7602 9.7602 k = 0.5000 0.2887-0.0000 ( 1578 PWs) bands (ev): -5.5039 -5.5039 -4.8957 -4.8957 -0.4390 -0.4390 0.4032 0.4032 1.5143 1.5143 2.8225 2.8225 3.0289 3.0289 4.2152 4.2152 6.8353 6.8353 8.2406 8.2406 9.0287 9.0287 9.7595 9.7595 k = 0.5000 0.2887-0.0000 ( 1578 PWs) bands (ev): -5.5039 -5.5039 -4.8957 -4.8957 -0.4390 -0.4390 0.4032 0.4032 1.5143 1.5143 2.8225 2.8225 3.0289 3.0289 4.2152 4.2152 6.8353 6.8353 8.2406 8.2406 9.0287 9.0287 9.7595 9.7595 k = 0.4938 0.2994-0.0000 ( 1578 PWs) bands (ev): -5.5031 -5.5031 -4.8957 -4.8956 -0.4381 -0.4376 0.4034 0.4038 1.5130 1.5169 2.8119 2.8188 3.0278 3.0290 4.2073 4.2080 6.8453 6.8484 8.2449 8.2510 9.0173 9.0208 9.7642 9.7770 k = 0.4877 0.3101-0.0000 ( 1582 PWs) bands (ev): -5.5007 -5.5007 -4.8955 -4.8954 -0.4350 -0.4339 0.4042 0.4050 1.5129 1.5208 2.7874 2.8012 3.0257 3.0279 4.1846 4.1860 6.8782 6.8842 8.2624 8.2750 8.9909 8.9956 9.7899 9.8138 k = 0.4815 0.3208-0.0000 ( 1582 PWs) bands (ev): -5.4968 -5.4968 -4.8952 -4.8951 -0.4295 -0.4279 0.4057 0.4069 1.5139 1.5259 2.7499 2.7706 3.0226 3.0258 4.1480 4.1500 6.9331 6.9418 8.2888 8.3088 8.9584 8.9611 9.8319 9.8645 k = 0.4753 0.3314-0.0000 ( 1582 PWs) bands (ev): -5.4914 -5.4913 -4.8948 -4.8946 -0.4218 -0.4196 0.4077 0.4094 1.5157 1.5322 2.7005 2.7284 3.0185 3.0227 4.0987 4.1012 7.0088 7.0201 8.3162 8.3449 8.9292 8.9317 9.8849 9.9239 k = 0.4691 0.3421-0.0000 ( 1582 PWs) bands (ev): -5.4844 -5.4844 -4.8944 -4.8941 -0.4118 -0.4090 0.4104 0.4125 1.5182 1.5396 2.6412 2.6762 3.0133 3.0185 4.0383 4.0411 7.1038 7.1174 8.3330 8.3704 8.9160 8.9255 9.9445 9.9881 k = 0.4630 0.3528-0.0000 ( 1590 PWs) bands (ev): -5.4759 -5.4759 -4.8939 -4.8936 -0.3996 -0.3962 0.4134 0.4160 1.5209 1.5476 2.5737 2.6162 3.0070 3.0131 3.9685 3.9714 7.2165 7.2321 8.3273 8.3705 8.9375 8.9522 10.0073 10.0541 k = 0.4568 0.3635-0.0000 ( 1590 PWs) bands (ev): -5.4660 -5.4659 -4.8935 -4.8932 -0.3851 -0.3811 0.4168 0.4199 1.5234 1.5561 2.5003 2.5507 2.9994 3.0064 3.8911 3.8939 7.3454 7.3628 8.2958 8.3403 9.0003 9.0168 10.0720 10.1208 k = 0.4506 0.3742-0.0000 ( 1590 PWs) bands (ev): -5.4546 -5.4545 -4.8932 -4.8929 -0.3685 -0.3638 0.4204 0.4240 1.5249 1.5644 2.4233 2.4820 2.9906 2.9983 3.8079 3.8104 7.4883 7.5073 8.2436 8.2864 9.0978 9.1136 10.1372 10.1869 k = 0.4444 0.3849-0.0000 ( 1590 PWs) bands (ev): -5.4417 -5.4416 -4.8931 -4.8927 -0.3497 -0.3443 0.4240 0.4282 1.5246 1.5716 2.3449 2.4127 2.9803 2.9888 3.7205 3.7224 7.6439 7.6642 8.1783 8.2180 9.2199 9.2345 10.2023 10.2519 k = 0.4383 0.3956-0.0000 ( 1586 PWs) bands (ev): -5.4276 -5.4274 -4.8933 -4.8928 -0.3288 -0.3227 0.4275 0.4322 1.5212 1.5765 2.2680 2.3454 2.9684 2.9775 3.6306 3.6316 7.8108 7.8323 8.1057 8.1421 9.3591 9.3730 10.2673 10.3159 k = 0.4321 0.4063-0.0000 ( 1582 PWs) bands (ev): -5.4121 -5.4119 -4.8938 -4.8933 -0.3059 -0.2990 0.4306 0.4360 1.5133 1.5771 2.1958 2.2829 2.9547 2.9643 3.5393 3.5395 7.9876 8.0097 8.0306 8.0632 9.5102 9.5242 10.3324 10.3788 k = 0.4259 0.4170-0.0000 ( 1580 PWs) bands (ev): -5.3953 -5.3951 -4.8948 -4.8943 -0.2810 -0.2732 0.4332 0.4392 1.4991 1.5709 2.1320 2.2281 2.9392 2.9490 3.4470 3.4486 7.9530 7.9831 8.1740 8.1976 9.6692 9.6848 10.3981 10.4410 k = 0.4198 0.4277-0.0000 ( 1584 PWs) bands (ev): -5.3773 -5.3771 -4.8964 -4.8958 -0.2541 -0.2454 0.4349 0.4416 1.4773 1.5546 2.0806 2.1833 2.9215 2.9313 3.3556 3.3593 7.8770 7.9042 8.3684 8.3930 9.8328 9.8517 10.4655 10.5030 k = 0.4136 0.4384-0.0000 ( 1580 PWs) bands (ev): -5.3582 -5.3580 -4.8987 -4.8981 -0.2255 -0.2157 0.4355 0.4429 1.4470 1.5261 2.0450 2.1505 2.9016 2.9110 3.2666 3.2726 7.8035 7.8280 8.5695 8.5951 9.9973 10.0221 10.5366 10.5660 k = 0.4074 0.4491-0.0000 ( 1572 PWs) bands (ev): -5.3380 -5.3378 -4.9018 -4.9012 -0.1951 -0.1842 0.4347 0.4429 1.4084 1.4850 2.0263 2.1303 2.8793 2.8878 3.1808 3.1899 7.7331 7.7550 8.7771 8.8038 10.1578 10.1927 10.6142 10.6315 k = 0.4012 0.4597-0.0000 ( 1580 PWs) bands (ev): -5.3169 -5.3167 -4.9059 -4.9052 -0.1632 -0.1510 0.4322 0.4412 1.3628 1.4336 2.0228 2.1221 2.8543 2.8614 3.0992 3.1121 7.6664 7.6858 8.9902 9.0180 10.3077 10.3583 10.7020 10.7023 k = 0.3951 0.4704-0.0000 ( 1582 PWs) bands (ev): -5.2949 -5.2946 -4.9111 -4.9104 -0.1299 -0.1162 0.4277 0.4375 1.3123 1.3756 2.0316 2.1245 2.8264 2.8315 3.0230 3.0402 7.6042 7.6214 9.2085 9.2377 10.4401 10.5113 10.7840 10.8066 k = 0.3889 0.4811-0.0000 ( 1582 PWs) bands (ev): -5.2721 -5.2717 -4.9174 -4.9167 -0.0954 -0.0800 0.4209 0.4316 1.2593 1.3146 2.0497 2.1358 2.7954 2.7981 2.9529 2.9750 7.5470 7.5619 9.4307 9.4614 10.5511 10.6407 10.8861 10.9286 k = 0.3827 0.4918-0.0000 ( 1582 PWs) bands (ev): -5.2486 -5.2482 -4.9252 -4.9245 -0.0599 -0.0426 0.4117 0.4231 1.2059 1.2534 2.0750 2.1547 2.7611 2.7619 2.8897 2.9164 7.4952 7.5080 9.6562 9.6889 10.6432 10.7417 11.0106 11.0632 k = 0.3765 0.5025-0.0000 ( 1592 PWs) bands (ev): -5.2245 -5.2241 -4.9344 -4.9337 -0.0238 -0.0043 0.3998 0.4120 1.1541 1.1943 2.1057 2.1796 2.7239 2.7241 2.8338 2.8636 7.4488 7.4596 9.8842 9.9195 10.7223 10.8225 11.1467 11.2018 k = 0.3704 0.5132-0.0000 ( 1592 PWs) bands (ev): -5.1999 -5.1995 -4.9453 -4.9446 0.0125 0.0347 0.3852 0.3981 1.1056 1.1391 2.1408 2.2095 2.6842 2.6864 2.7850 2.8157 7.4085 7.4174 10.1134 10.1524 10.7935 10.8930 11.2822 11.3366 k = 0.3642 0.5239-0.0000 ( 1592 PWs) bands (ev): -5.1751 -5.1746 -4.9579 -4.9572 0.0485 0.0738 0.3679 0.3812 1.0620 1.0891 2.1794 2.2436 2.6432 2.6501 2.7429 2.7715 7.3743 7.3814 10.3419 10.3863 10.8600 10.9585 11.4091 11.4612 k = 0.3580 0.5346-0.0000 ( 1592 PWs) bands (ev): -5.1500 -5.1495 -4.9724 -4.9717 0.0836 0.1127 0.3483 0.3616 1.0244 1.0456 2.2209 2.2813 2.6013 2.6159 2.7072 2.7308 7.3464 7.3519 10.5661 10.6196 10.9235 11.0211 11.5201 11.5304 k = 0.3519 0.5453-0.0000 ( 1582 PWs) bands (ev): -5.1249 -5.1244 -4.9889 -4.9882 0.1168 0.1506 0.3268 0.3395 0.9942 1.0097 2.2649 2.3218 2.5582 2.5829 2.6786 2.6950 7.3248 7.3287 10.7775 10.8491 10.9873 11.0815 11.4879 11.4914 k = 0.3457 0.5560-0.0000 ( 1582 PWs) bands (ev): -5.1000 -5.0994 -5.0074 -5.0067 0.1465 0.1868 0.3049 0.3153 0.9724 0.9823 2.3107 2.3644 2.5136 2.5487 2.6578 2.6666 7.3096 7.3121 10.9459 11.0651 11.0656 11.1390 11.4286 11.4463 k = 0.3395 0.5667-0.0000 ( 1582 PWs) bands (ev): -5.0753 -5.0746 -5.0281 -5.0274 0.1695 0.2196 0.2855 0.2906 0.9597 0.9645 2.3568 2.4071 2.4681 2.5124 2.6456 2.6486 7.3007 7.3019 11.0258 11.1647 11.1888 11.2369 11.3833 11.4260 k = 0.3333 0.5774-0.0000 ( 1590 PWs) bands (ev): -5.0524 -5.0510 -5.0497 -5.0497 0.1791 0.2385 0.2757 0.2757 0.9569 0.9569 2.3888 2.4356 2.4356 2.4867 2.6420 2.6420 7.2978 7.2978 11.0475 11.2121 11.2121 11.2636 11.4161 11.4161 k = 0.3333 0.5774-0.0000 ( 1590 PWs) bands (ev): -5.0524 -5.0510 -5.0497 -5.0497 0.1791 0.2385 0.2757 0.2757 0.9569 0.9569 2.3888 2.4356 2.4356 2.4867 2.6420 2.6420 7.2978 7.2978 11.0475 11.2121 11.2121 11.2636 11.4161 11.4161 k = 0.3270 0.5665-0.0000 ( 1584 PWs) bands (ev): -5.0767 -5.0760 -5.0269 -5.0262 0.1692 0.2207 0.2818 0.2937 0.9602 0.9645 2.3538 2.4056 2.4690 2.5158 2.6470 2.6475 7.3007 7.3018 11.0264 11.1536 11.2185 11.2771 11.3652 11.3942 k = 0.3208 0.5556-0.0000 ( 1580 PWs) bands (ev): -5.1046 -5.1039 -5.0037 -5.0029 0.1462 0.1917 0.2985 0.3197 0.9746 0.9825 2.3004 2.3558 2.5187 2.5603 2.6622 2.6640 7.3100 7.3121 10.9719 11.0679 11.2067 11.2723 11.2836 11.3219 k = 0.3145 0.5447-0.0000 ( 1588 PWs) bands (ev): -5.1349 -5.1342 -4.9814 -4.9806 0.1178 0.1612 0.3190 0.3452 0.9996 1.0103 2.2437 2.3016 2.5692 2.6036 2.6867 2.6938 7.3254 7.3284 10.8980 10.9736 11.1709 11.1914 11.2239 11.2424 k = 0.3082 0.5338-0.0000 ( 1584 PWs) bands (ev): -5.1674 -5.1669 -4.9604 -4.9595 0.0878 0.1308 0.3412 0.3700 1.0344 1.0471 2.1852 2.2451 2.6180 2.6437 2.7214 2.7359 7.3470 7.3507 10.8131 10.8743 11.0965 11.1108 11.1410 11.1649 k = 0.3019 0.5229-0.0000 ( 1584 PWs) bands (ev): -5.2023 -5.2017 -4.9407 -4.9397 0.0579 0.1014 0.3651 0.3951 1.0778 1.0918 2.1256 2.1871 2.6647 2.6827 2.7661 2.7873 7.3744 7.3788 10.7214 10.7718 11.0013 11.0335 11.0508 11.0781 k = 0.2956 0.5120-0.0000 ( 1580 PWs) bands (ev): -5.2392 -5.2387 -4.9227 -4.9216 0.0290 0.0735 0.3912 0.4214 1.1286 1.1435 2.0654 2.1284 2.7103 2.7231 2.8188 2.8446 7.4075 7.4125 10.6254 10.6676 10.9062 10.9477 10.9563 10.9889 k = 0.2893 0.5011-0.0000 ( 1586 PWs) bands (ev): -5.2783 -5.2778 -4.9063 -4.9052 0.0019 0.0476 0.4200 0.4499 1.1857 1.2012 2.0050 2.0693 2.7567 2.7663 2.8772 2.9055 7.4461 7.4514 10.5267 10.5626 10.8102 10.8573 10.8589 10.9019 k = 0.2830 0.4902-0.0000 ( 1586 PWs) bands (ev): -5.3193 -5.3189 -4.8919 -4.8907 -0.0230 0.0242 0.4523 0.4815 1.2479 1.2640 1.9449 2.0103 2.8052 2.8129 2.9394 2.9690 7.4899 7.4956 10.4270 10.4580 10.7131 10.7558 10.7708 10.8173 k = 0.2767 0.4793-0.0000 ( 1580 PWs) bands (ev): -5.3621 -5.3617 -4.8795 -4.8782 -0.0452 0.0037 0.4884 0.5168 1.3145 1.3313 1.8857 1.9519 2.8564 2.8630 3.0043 3.0345 7.5388 7.5447 10.3272 10.3546 10.6152 10.6540 10.6846 10.7346 k = 0.2704 0.4684-0.0000 ( 1580 PWs) bands (ev): -5.4066 -5.4063 -4.8692 -4.8679 -0.0644 -0.0138 0.5289 0.5563 1.3843 1.4023 1.8282 1.8945 2.9103 2.9163 3.0710 3.1015 7.5921 7.5982 10.2281 10.2528 10.5171 10.5529 10.6003 10.6529 k = 0.2642 0.4575-0.0000 ( 1580 PWs) bands (ev): -5.4527 -5.4523 -4.8613 -4.8599 -0.0806 -0.0280 0.5739 0.6003 1.4559 1.4766 1.7737 1.8387 2.9671 2.9727 3.1394 3.1697 7.6499 7.6560 10.1304 10.1529 10.4197 10.4532 10.5177 10.5721 k = 0.2579 0.4466-0.0000 ( 1576 PWs) bands (ev): -5.5000 -5.4997 -4.8557 -4.8543 -0.0936 -0.0390 0.6236 0.6489 1.5258 1.5536 1.7258 1.7852 3.0266 3.0320 3.2089 3.2391 7.7117 7.7177 10.0346 10.0554 10.3237 10.3556 10.4366 10.4921 k = 0.2516 0.4357-0.0000 ( 1564 PWs) bands (ev): -5.5486 -5.5483 -4.8525 -4.8511 -0.1034 -0.0467 0.6782 0.7025 1.5781 1.6320 1.7005 1.7353 3.0885 3.0938 3.2794 3.3093 7.7775 7.7834 9.9411 9.9607 10.2296 10.2605 10.3569 10.4128 k = 0.2453 0.4248-0.0000 ( 1566 PWs) bands (ev): -5.5981 -5.5979 -4.8518 -4.8503 -0.1103 -0.0515 0.7377 0.7609 1.5751 1.6765 1.7247 1.7359 3.1526 3.1579 3.3506 3.3801 7.8464 7.8520 9.8498 9.8684 10.1377 10.1680 10.2782 10.3340 k = 0.2390 0.4139-0.0000 ( 1570 PWs) bands (ev): -5.6485 -5.6483 -4.8535 -4.8520 -0.1144 -0.0536 0.8020 0.8243 1.5408 1.6373 1.8035 1.8084 3.2187 3.2241 3.4224 3.4515 7.9183 7.9235 9.7613 9.7791 10.0487 10.0787 10.2004 10.2558 k = 0.2327 0.4031-0.0000 ( 1570 PWs) bands (ev): -5.6996 -5.6994 -4.8576 -4.8561 -0.1163 -0.0534 0.8712 0.8925 1.5029 1.5977 1.8888 1.8905 3.2865 3.2920 3.4945 3.5233 7.9926 7.9973 9.6760 9.6932 9.9629 9.9929 10.1237 10.1781 k = 0.2264 0.3922-0.0000 ( 1574 PWs) bands (ev): -5.7511 -5.7509 -4.8641 -4.8625 -0.1163 -0.0514 0.9451 0.9654 1.4680 1.5626 1.9761 1.9764 3.3558 3.3615 3.5669 3.5952 8.0689 8.0729 9.5938 9.6105 9.8805 9.9109 10.0477 10.1009 k = 0.2201 0.3813-0.0000 ( 1575 PWs) bands (ev): -5.8029 -5.8027 -4.8728 -4.8713 -0.1151 -0.0485 1.0237 1.0431 1.4381 1.5333 2.0647 2.0648 3.4264 3.4322 3.6394 3.6671 8.1465 8.1497 9.5150 9.5313 9.8023 9.8332 9.9726 10.0242 k = 0.2138 0.3704-0.0000 ( 1575 PWs) bands (ev): -5.8548 -5.8547 -4.8837 -4.8822 -0.1133 -0.0453 1.1068 1.1254 1.4147 1.5105 2.1545 2.1548 3.4980 3.5040 3.7117 3.7389 8.2244 8.2266 9.4398 9.4558 9.7287 9.7606 9.8982 9.9480 k = 0.2075 0.3595-0.0000 ( 1581 PWs) bands (ev): -5.9067 -5.9066 -4.8967 -4.8951 -0.1116 -0.0427 1.1944 1.2121 1.3989 1.4950 2.2455 2.2456 3.5702 3.5765 3.7838 3.8103 8.3015 8.3026 9.3681 9.3839 9.6605 9.6937 9.8245 9.8724 k = 0.2013 0.3486-0.0000 ( 1585 PWs) bands (ev): -5.9584 -5.9583 -4.9115 -4.9100 -0.1108 -0.0415 1.2861 1.3029 1.3917 1.4878 2.3372 2.3374 3.6430 3.6496 3.8554 3.8813 8.3763 8.3765 9.3004 9.3159 9.5989 9.6336 9.7514 9.7972 k = 0.1950 0.3377-0.0000 ( 1589 PWs) bands (ev): -6.0098 -6.0097 -4.9280 -4.9265 -0.1115 -0.0425 1.3816 1.3890 1.4028 1.4897 2.4293 2.4298 3.7160 3.7229 3.9265 3.9517 8.4457 8.4473 9.2366 9.2516 9.5452 9.5819 9.6791 9.7226 k = 0.1887 0.3268-0.0000 ( 1585 PWs) bands (ev): -6.0607 -6.0606 -4.9461 -4.9446 -0.1143 -0.0464 1.4045 1.4771 1.4984 1.5050 2.5217 2.5227 3.7890 3.7963 3.9969 4.0213 8.5088 8.5116 9.1770 9.1916 9.5017 9.5405 9.6076 9.6486 k = 0.1824 0.3159-0.0000 ( 1585 PWs) bands (ev): -6.1110 -6.1109 -4.9656 -4.9641 -0.1197 -0.0534 1.4268 1.5175 1.5889 1.6014 2.6141 2.6157 3.8616 3.8693 4.0664 4.0899 8.5620 8.5657 9.1216 9.1356 9.4704 9.5117 9.5371 9.5750 k = 0.1761 0.3050-0.0000 ( 1581 PWs) bands (ev): -6.1606 -6.1605 -4.9862 -4.9848 -0.1279 -0.0639 1.4594 1.5486 1.6957 1.7082 2.7064 2.7086 3.9336 3.9419 4.1349 4.1575 8.6027 8.6065 9.0706 9.0839 9.4486 9.4732 9.4973 9.5025 k = 0.1698 0.2941-0.0000 ( 1591 PWs) bands (ev): -6.2093 -6.2092 -5.0078 -5.0065 -0.1391 -0.0780 1.5023 1.5889 1.8066 1.8186 2.7983 2.8012 4.0048 4.0136 4.2023 4.2238 8.6281 8.6310 9.0236 9.0361 9.3920 9.4294 9.4619 9.5003 k = 0.1635 0.2832-0.0000 ( 1587 PWs) bands (ev): -6.2570 -6.2570 -5.0303 -5.0290 -0.1532 -0.0952 1.5552 1.6386 1.9211 1.9323 2.8896 2.8932 4.0749 4.0842 4.2685 4.2888 8.6376 8.6385 8.9812 8.9932 9.3234 9.3572 9.4808 9.5194 k = 0.1572 0.2723-0.0000 ( 1591 PWs) bands (ev): -6.3037 -6.3036 -5.0534 -5.0521 -0.1699 -0.1154 1.6176 1.6976 2.0388 2.0491 2.9802 2.9845 4.1435 4.1535 4.3334 4.3524 8.6300 8.6319 8.9426 8.9544 9.2545 9.2855 9.5156 9.5526 k = 0.1509 0.2614-0.0000 ( 1595 PWs) bands (ev): -6.3492 -6.3491 -5.0769 -5.0757 -0.1890 -0.1381 1.6888 1.7653 2.1595 2.1689 3.0697 3.0749 4.2104 4.2211 4.3967 4.4144 8.6086 8.6135 8.9082 8.9204 9.1858 9.2138 9.5617 9.5962 k = 0.1447 0.2505-0.0000 ( 1595 PWs) bands (ev): -6.3934 -6.3934 -5.1007 -5.0996 -0.2101 -0.1628 1.7683 1.8412 2.2829 2.2913 3.1581 3.1641 4.2755 4.2868 4.4586 4.4748 8.5772 8.5848 8.8776 8.8910 9.1176 9.1425 9.6139 9.6457 k = 0.1384 0.2397-0.0000 ( 1599 PWs) bands (ev): -6.4363 -6.4363 -5.1246 -5.1236 -0.2328 -0.1891 1.8554 1.9248 2.4087 2.4161 3.2450 3.2519 4.3383 4.3503 4.5188 4.5334 8.5383 8.5483 8.8505 8.8660 9.0502 9.0711 9.6674 9.6966 k = 0.1321 0.2288-0.0000 ( 1595 PWs) bands (ev): -6.4778 -6.4778 -5.1485 -5.1475 -0.2566 -0.2163 1.9493 2.0153 2.5366 2.5429 3.3305 3.3383 4.3988 4.4114 4.5773 4.5903 8.4935 8.5056 8.8262 8.8456 8.9844 8.9999 9.7180 9.7445 k = 0.1258 0.2179-0.0000 ( 1599 PWs) bands (ev): -6.5178 -6.5177 -5.1722 -5.1713 -0.2813 -0.2443 2.0495 2.1123 2.6663 2.6713 3.4143 3.4231 4.4568 4.4698 4.6340 4.6454 8.4439 8.4577 8.8018 8.8287 8.9227 8.9292 9.7612 9.7853 k = 0.1195 0.2070-0.0000 ( 1599 PWs) bands (ev): -6.5562 -6.5561 -5.1956 -5.1947 -0.3064 -0.2725 2.1553 2.2150 2.7971 2.8009 3.4966 3.5063 4.5121 4.5254 4.6887 4.6985 8.3901 8.4055 8.7702 8.8110 8.8633 8.8722 9.7935 9.8152 k = 0.1132 0.1961-0.0000 ( 1595 PWs) bands (ev): -6.5929 -6.5929 -5.2184 -5.2176 -0.3317 -0.3006 2.2660 2.3229 2.9286 2.9310 3.5774 3.5881 4.5648 4.5780 4.7413 4.7496 8.3320 8.3488 8.7218 8.7659 8.8286 8.8422 9.8115 9.8310 k = 0.1069 0.1852-0.0000 ( 1603 PWs) bands (ev): -6.6280 -6.6280 -5.2407 -5.2400 -0.3567 -0.3284 2.3810 2.4353 3.0599 3.0607 3.6569 3.6686 4.6146 4.6275 4.7917 4.7985 8.2696 8.2876 8.6587 8.6951 8.8225 8.8301 9.8122 9.8295 k = 0.1006 0.1743-0.0000 ( 1603 PWs) bands (ev): -6.6613 -6.6613 -5.2623 -5.2616 -0.3814 -0.3556 2.4999 2.5517 3.1891 3.1898 3.7359 3.7484 4.6617 4.6738 4.8397 4.8453 8.2025 8.2216 8.5879 8.6187 8.8249 8.8286 9.7945 9.8095 k = 0.0943 0.1634-0.0000 ( 1607 PWs) bands (ev): -6.6929 -6.6928 -5.2830 -5.2824 -0.4054 -0.3819 2.6219 2.6713 3.3147 3.3169 3.8152 3.8283 4.7061 4.7171 4.8851 4.8897 8.1301 8.1502 8.5126 8.5392 8.8324 8.8340 9.7589 9.7716 k = 0.0881 0.1525-0.0000 ( 1611 PWs) bands (ev): -6.7226 -6.7225 -5.3029 -5.3023 -0.4285 -0.4072 2.7463 2.7936 3.4355 3.4392 3.8963 3.9096 4.7480 4.7572 4.9279 4.9315 8.0522 8.0732 8.4336 8.4569 8.8445 8.8447 9.7082 9.7186 k = 0.0818 0.1416-0.0000 ( 1611 PWs) bands (ev): -6.7504 -6.7504 -5.3217 -5.3212 -0.4506 -0.4314 2.8726 2.9177 3.5493 3.5539 3.9812 3.9939 4.7874 4.7943 4.9678 4.9708 7.9685 7.9902 8.3515 8.3717 8.8601 8.8606 9.6472 9.6553 k = 0.0755 0.1307-0.0000 ( 1607 PWs) bands (ev): -6.7763 -6.7763 -5.3395 -5.3390 -0.4715 -0.4542 2.9998 3.0430 3.6534 3.6582 4.0720 4.0830 4.8246 4.8286 5.0049 5.0074 7.8789 7.9012 8.2662 8.2836 8.8793 8.8803 9.5806 9.5867 k = 0.0692 0.1198-0.0000 ( 1603 PWs) bands (ev): -6.8002 -6.8002 -5.3561 -5.3556 -0.4910 -0.4756 3.1272 3.1684 3.7458 3.7499 4.1701 4.1779 4.8599 4.8601 5.0390 5.0412 7.7840 7.8065 8.1781 8.1927 8.9017 8.9029 9.5125 9.5171 k = 0.0629 0.1089-0.0000 ( 1599 PWs) bands (ev): -6.8222 -6.8222 -5.3714 -5.3710 -0.5092 -0.4954 3.2536 3.2928 3.8258 3.8284 4.2750 4.2784 4.8892 4.8936 5.0699 5.0720 7.6845 7.7069 8.0874 8.0994 8.9268 8.9281 9.4466 9.4498 k = 0.0566 0.0980-0.0000 ( 1595 PWs) bands (ev): -6.8421 -6.8421 -5.3855 -5.3851 -0.5258 -0.5137 3.3777 3.4150 3.8938 3.8947 4.3822 4.3846 4.9164 4.9264 5.0976 5.0999 7.5817 7.6038 7.9947 8.0042 8.9536 8.9548 9.3852 9.3874 k = 0.0503 0.0871-0.0000 ( 1595 PWs) bands (ev): -6.8601 -6.8600 -5.3982 -5.3979 -0.5408 -0.5302 3.4980 3.5332 3.9506 3.9514 4.4858 4.4951 4.9423 4.9592 5.1222 5.1247 7.4776 7.4990 7.9012 7.9083 8.9813 8.9823 9.3299 9.3313 k = 0.0440 0.0763-0.0000 ( 1597 PWs) bands (ev): -6.8759 -6.8759 -5.4096 -5.4093 -0.5542 -0.5450 3.6125 3.6454 3.9983 4.0006 4.5850 4.6020 4.9683 4.9932 5.1435 5.1465 7.3744 7.3947 7.8081 7.8130 9.0091 9.0098 9.2810 9.2819 k = 0.0377 0.0654-0.0000 ( 1593 PWs) bands (ev): -6.8897 -6.8897 -5.4195 -5.4192 -0.5658 -0.5581 3.7188 3.7490 4.0397 4.0432 4.6746 4.6996 4.9966 5.0300 5.1616 5.1654 7.2752 7.2939 7.7175 7.7205 9.0360 9.0365 9.2395 9.2399 k = 0.0314 0.0545-0.0000 ( 1597 PWs) bands (ev): -6.9014 -6.9014 -5.4279 -5.4277 -0.5756 -0.5692 3.8137 3.8406 4.0769 4.0809 4.7501 4.7811 5.0307 5.0711 5.1765 5.1814 7.1829 7.1996 7.6317 7.6331 9.0609 9.0612 9.2048 9.2050 k = 0.0252 0.0436-0.0000 ( 1597 PWs) bands (ev): -6.9110 -6.9110 -5.4348 -5.4347 -0.5835 -0.5785 3.8938 3.9163 4.1118 4.1154 4.8084 4.8404 5.0729 5.1155 5.1885 5.1951 7.1009 7.1151 7.5538 7.5541 9.0829 9.0830 9.1772 9.1773 k = 0.0189 0.0327-0.0000 ( 1595 PWs) bands (ev): -6.9184 -6.9184 -5.4403 -5.4401 -0.5896 -0.5859 3.9557 3.9726 4.1451 4.1475 4.8501 4.8771 5.1194 5.1583 5.1985 5.2070 7.0328 7.0440 7.4869 7.4873 9.1006 9.1007 9.1566 9.1566 k = 0.0126 0.0218-0.0000 ( 1599 PWs) bands (ev): -6.9238 -6.9238 -5.4441 -5.4441 -0.5938 -0.5913 3.9981 4.0090 4.1748 4.1757 4.8779 4.8966 5.1596 5.1884 5.2111 5.2186 6.9817 6.9895 7.4354 7.4360 9.1125 9.1127 9.1433 9.1434 k = 0.0063 0.0109-0.0000 ( 1603 PWs) bands (ev): -6.9270 -6.9270 -5.4465 -5.4464 -0.5961 -0.5949 4.0228 4.0279 4.1956 4.1958 4.8951 4.9045 5.1846 5.1968 5.2290 5.2304 6.9505 6.9545 7.4029 7.4033 9.1170 9.1171 9.1381 9.1381 k = 0.0000 0.0000 0.0000 ( 1617 PWs) bands (ev): -6.9280 -6.9280 -5.4472 -5.4472 -0.5965 -0.5965 4.0322 4.0322 4.2031 4.2031 4.9036 4.9036 5.1950 5.1950 5.2363 5.2363 6.9413 6.9413 7.3919 7.3919 9.1173 9.1173 9.1376 9.1376 k = 0.0000 0.0000 0.0000 ( 1617 PWs) bands (ev): -6.9280 -6.9280 -5.4472 -5.4472 -0.5965 -0.5965 4.0322 4.0322 4.2031 4.2031 4.9036 4.9036 5.1950 5.1950 5.2363 5.2363 6.9413 6.9413 7.3919 7.3919 9.1173 9.1173 9.1376 9.1376 k = 0.0000 0.0000 0.0122 ( 1599 PWs) bands (ev): -6.9270 -6.9270 -5.4495 -5.4495 -0.5919 -0.5919 4.0331 4.0331 4.2040 4.2040 4.8969 4.8969 5.1856 5.1856 5.2351 5.2351 6.9427 6.9427 7.4055 7.4055 9.1182 9.1182 9.1385 9.1385 k = 0.0000 0.0000 0.0245 ( 1587 PWs) bands (ev): -6.9239 -6.9239 -5.4564 -5.4564 -0.5784 -0.5784 4.0355 4.0355 4.2064 4.2064 4.8751 4.8751 5.1595 5.1595 5.2312 5.2312 6.9470 6.9470 7.4447 7.4447 9.1208 9.1208 9.1412 9.1412 k = 0.0000 0.0000 0.0367 ( 1587 PWs) bands (ev): -6.9188 -6.9188 -5.4678 -5.4678 -0.5559 -0.5559 4.0395 4.0395 4.2105 4.2105 4.8343 4.8343 5.1238 5.1238 5.2247 5.2247 6.9539 6.9539 7.5062 7.5062 9.1248 9.1248 9.1453 9.1453 k = 0.0000 0.0000 0.0490 ( 1587 PWs) bands (ev): -6.9116 -6.9116 -5.4834 -5.4834 -0.5246 -0.5246 4.0450 4.0450 4.2162 4.2162 4.7703 4.7703 5.0869 5.0869 5.2157 5.2157 6.9637 6.9637 7.5853 7.5853 9.1306 9.1306 9.1512 9.1512 k = 0.0000 0.0000 0.0612 ( 1587 PWs) bands (ev): -6.9023 -6.9023 -5.5033 -5.5033 -0.4848 -0.4848 4.0522 4.0522 4.2236 4.2236 4.6822 4.6822 5.0538 5.0538 5.2043 5.2043 6.9761 6.9761 7.6769 7.6769 9.1380 9.1380 9.1588 9.1588 k = 0.0000 0.0000 0.0735 ( 1587 PWs) bands (ev): -6.8911 -6.8911 -5.5270 -5.5270 -0.4366 -0.4366 4.0609 4.0609 4.2325 4.2325 4.5734 4.5734 5.0252 5.0252 5.1904 5.1904 6.9914 6.9914 7.7757 7.7757 9.1472 9.1472 9.1682 9.1682 k = 0.0000 0.0000 0.0857 ( 1593 PWs) bands (ev): -6.8778 -6.8778 -5.5544 -5.5544 -0.3804 -0.3804 4.0711 4.0711 4.2430 4.2430 4.4487 4.4487 4.9994 4.9994 5.1744 5.1744 7.0093 7.0093 7.8766 7.8766 9.1581 9.1581 9.1794 9.1794 k = 0.0000 0.0000 0.0980 ( 1599 PWs) bands (ev): -6.8625 -6.8625 -5.5851 -5.5851 -0.3165 -0.3165 4.0829 4.0829 4.2551 4.2551 4.3124 4.3124 4.9749 4.9749 5.1561 5.1561 7.0300 7.0300 7.9745 7.9745 9.1709 9.1709 9.1925 9.1925 k = 0.0000 0.0000 0.1102 ( 1605 PWs) bands (ev): -6.8453 -6.8453 -5.6189 -5.6189 -0.2451 -0.2451 4.0962 4.0962 4.1677 4.1677 4.2687 4.2687 4.9506 4.9506 5.1359 5.1359 7.0532 7.0532 8.0643 8.0643 9.1856 9.1856 9.2075 9.2075 k = 0.0000 0.0000 0.1225 ( 1605 PWs) bands (ev): -6.8260 -6.8260 -5.6553 -5.6553 -0.1667 -0.1667 4.0170 4.0170 4.1109 4.1109 4.2838 4.2838 4.9258 4.9258 5.1137 5.1137 7.0792 7.0792 8.1412 8.1412 9.2023 9.2023 9.2245 9.2245 k = 0.0000 0.0000 0.1347 ( 1605 PWs) bands (ev): -6.8049 -6.8049 -5.6941 -5.6941 -0.0816 -0.0816 3.8618 3.8618 4.1271 4.1271 4.3004 4.3004 4.9003 4.9003 5.0898 5.0898 7.1079 7.1079 8.2011 8.2011 9.2209 9.2209 9.2435 9.2435 k = 0.0000 0.0000 0.1470 ( 1605 PWs) bands (ev): -6.7818 -6.7818 -5.7349 -5.7349 0.0099 0.0099 3.7036 3.7036 4.1447 4.1447 4.3184 4.3184 4.8739 4.8739 5.0644 5.0644 7.1392 7.1392 8.2414 8.2414 9.2415 9.2415 9.2645 9.2645 k = 0.0000 0.0000 0.1592 ( 1599 PWs) bands (ev): -6.7569 -6.7569 -5.7775 -5.7775 0.1075 0.1075 3.5433 3.5433 4.1637 4.1637 4.3379 4.3379 4.8466 4.8466 5.0375 5.0375 7.1730 7.1730 8.2618 8.2618 9.2642 9.2642 9.2877 9.2877 k = 0.0000 0.0000 0.1715 ( 1599 PWs) bands (ev): -6.7301 -6.7301 -5.8215 -5.8215 0.2107 0.2107 3.3817 3.3817 4.1839 4.1839 4.3587 4.3587 4.8184 4.8184 5.0093 5.0093 7.2094 7.2094 8.2634 8.2634 9.2887 9.2887 9.3128 9.3128 k = 0.0000 0.0000 0.1837 ( 1599 PWs) bands (ev): -6.7016 -6.7016 -5.8667 -5.8667 0.3194 0.3194 3.2193 3.2193 4.2055 4.2055 4.3808 4.3808 4.7893 4.7893 4.9800 4.9800 7.2482 7.2482 8.2492 8.2492 9.3154 9.3154 9.3401 9.3401 k = 0.0000 0.0000 0.1960 ( 1599 PWs) bands (ev): -6.6712 -6.6712 -5.9127 -5.9127 0.4331 0.4331 3.0566 3.0566 4.2282 4.2282 4.4042 4.4042 4.7595 4.7595 4.9498 4.9498 7.2894 7.2894 8.2222 8.2222 9.3442 9.3442 9.3695 9.3695 k = 0.0000 0.0000 0.2082 ( 1599 PWs) bands (ev): -6.6392 -6.6392 -5.9593 -5.9593 0.5515 0.5515 2.8942 2.8942 4.2521 4.2521 4.4288 4.4288 4.7291 4.7291 4.9188 4.9188 7.3328 7.3328 8.1854 8.1854 9.3751 9.3751 9.4011 9.4011 k = 0.0000 0.0000 0.2205 ( 1581 PWs) bands (ev): -6.6055 -6.6055 -6.0063 -6.0063 0.6746 0.6746 2.7324 2.7324 4.2773 4.2773 4.4546 4.4546 4.6981 4.6981 4.8872 4.8872 7.3789 7.3789 8.1413 8.1413 9.4084 9.4084 9.4350 9.4350 k = 0.0000 0.0000 0.2327 ( 1581 PWs) bands (ev): -6.5702 -6.5702 -6.0535 -6.0535 0.8017 0.8017 2.5715 2.5715 4.3034 4.3034 4.4814 4.4814 4.6668 4.6668 4.8551 4.8551 7.4268 7.4268 8.0917 8.0917 9.4434 9.4434 9.4707 9.4707 k = 0.0000 0.0000 0.2450 ( 1581 PWs) bands (ev): -6.5334 -6.5334 -6.1006 -6.1006 0.9329 0.9329 2.4117 2.4117 4.3304 4.3304 4.5092 4.5092 4.6352 4.6352 4.8226 4.8226 7.4766 7.4766 8.0384 8.0384 9.4804 9.4804 9.5084 9.5084 k = 0.0000 0.0000 0.2572 ( 1581 PWs) bands (ev): -6.4951 -6.4951 -6.1474 -6.1474 1.0678 1.0678 2.2535 2.2535 4.3584 4.3584 4.5380 4.5380 4.6034 4.6034 4.7900 4.7900 7.5284 7.5284 7.9825 7.9825 9.5194 9.5194 9.5481 9.5481 k = 0.0000 0.0000 0.2695 ( 1593 PWs) bands (ev): -6.4555 -6.4555 -6.1939 -6.1939 1.2061 1.2061 2.0969 2.0969 4.3871 4.3871 4.5675 4.5675 4.5716 4.5716 4.7573 4.7573 7.5819 7.5819 7.9251 7.9251 9.5602 9.5602 9.5897 9.5897 k = 0.0000 0.0000 0.2817 ( 1593 PWs) bands (ev): -6.4145 -6.4145 -6.2397 -6.2397 1.3477 1.3477 1.9423 1.9423 4.4166 4.4166 4.5400 4.5400 4.5979 4.5979 4.7248 4.7248 7.6369 7.6369 7.8669 7.8669 9.6030 9.6030 9.6332 9.6332 k = 0.0000 0.0000 0.2940 ( 1594 PWs) bands (ev): -6.3723 -6.3723 -6.2848 -6.2848 1.4924 1.4924 1.7899 1.7899 4.4467 4.4467 4.5085 4.5085 4.6289 4.6289 4.6924 4.6924 7.6931 7.6931 7.8085 7.8085 9.6476 9.6476 9.6785 9.6785 k = 0.0000 0.0000 0.3062 ( 1594 PWs) bands (ev): -6.3291 -6.3291 -6.3291 -6.3291 1.6398 1.6398 1.6398 1.6398 4.4774 4.4774 4.4774 4.4774 4.6604 4.6604 4.6604 4.6604 7.7504 7.7504 7.7505 7.7505 9.6939 9.6939 9.6940 9.6940 k = 0.0000 0.0000 0.3062 ( 1594 PWs) bands (ev): -6.3291 -6.3291 -6.3291 -6.3291 1.6398 1.6398 1.6398 1.6398 4.4774 4.4774 4.4774 4.4774 4.6604 4.6604 4.6604 4.6604 7.7504 7.7504 7.7505 7.7505 9.6939 9.6939 9.6940 9.6940 k = 0.0109 0.0063 0.3062 ( 1590 PWs) bands (ev): -6.3281 -6.3281 -6.3281 -6.3281 1.6386 1.6386 1.6406 1.6406 4.4691 4.4691 4.4750 4.4751 4.6548 4.6548 4.6549 4.6549 7.7578 7.7578 7.7622 7.7622 9.6930 9.6930 9.6932 9.6932 k = 0.0217 0.0126 0.3062 ( 1582 PWs) bands (ev): -6.3252 -6.3252 -6.3251 -6.3251 1.6369 1.6369 1.6409 1.6409 4.4494 4.4494 4.4617 4.4617 4.6386 4.6386 4.6395 4.6395 7.7838 7.7838 7.7924 7.7925 9.6842 9.6842 9.6846 9.6846 k = 0.0326 0.0188 0.3062 ( 1586 PWs) bands (ev): -6.3203 -6.3203 -6.3203 -6.3203 1.6346 1.6346 1.6407 1.6407 4.4167 4.4167 4.4360 4.4360 4.6145 4.6145 4.6169 4.6169 7.8268 7.8268 7.8394 7.8394 9.6631 9.6631 9.6636 9.6636 k = 0.0435 0.0251 0.3062 ( 1582 PWs) bands (ev): -6.3135 -6.3135 -6.3134 -6.3134 1.6316 1.6316 1.6398 1.6398 4.3699 4.3699 4.3962 4.3962 4.5860 4.5860 4.5904 4.5904 7.8847 7.8847 7.9007 7.9007 9.6336 9.6336 9.6343 9.6343 k = 0.0543 0.0314 0.3062 ( 1584 PWs) bands (ev): -6.3047 -6.3047 -6.3047 -6.3047 1.6278 1.6278 1.6381 1.6381 4.3092 4.3092 4.3417 4.3417 4.5562 4.5562 4.5622 4.5622 7.9543 7.9543 7.9734 7.9734 9.5986 9.5987 9.5995 9.5995 k = 0.0652 0.0377 0.3062 ( 1584 PWs) bands (ev): -6.2940 -6.2940 -6.2940 -6.2940 1.6229 1.6229 1.6353 1.6353 4.2362 4.2362 4.2739 4.2739 4.5261 4.5261 4.5330 4.5330 8.0322 8.0322 8.0537 8.0537 9.5618 9.5619 9.5630 9.5630 k = 0.0761 0.0439 0.3062 ( 1588 PWs) bands (ev): -6.2814 -6.2814 -6.2814 -6.2814 1.6166 1.6166 1.6311 1.6312 4.1535 4.1535 4.1954 4.1954 4.4956 4.4956 4.5029 4.5029 8.1138 8.1139 8.1372 8.1372 9.5267 9.5267 9.5283 9.5283 k = 0.0870 0.0502 0.3062 ( 1586 PWs) bands (ev): -6.2670 -6.2670 -6.2670 -6.2670 1.6085 1.6085 1.6253 1.6253 4.0638 4.0639 4.1093 4.1093 4.4643 4.4644 4.4715 4.4716 8.1944 8.1944 8.2190 8.2190 9.4976 9.4976 9.4999 9.4999 k = 0.0978 0.0565 0.3062 ( 1582 PWs) bands (ev): -6.2507 -6.2507 -6.2507 -6.2507 1.5983 1.5983 1.6173 1.6173 3.9697 3.9697 4.0182 4.0182 4.4318 4.4318 4.4388 4.4388 8.2679 8.2679 8.2929 8.2929 9.4792 9.4793 9.4828 9.4828 k = 0.1087 0.0628 0.3062 ( 1582 PWs) bands (ev): -6.2326 -6.2326 -6.2326 -6.2325 1.5854 1.5854 1.6066 1.6067 3.8734 3.8734 3.9246 3.9246 4.3979 4.3979 4.4046 4.4046 8.3281 8.3281 8.3527 8.3528 9.4770 9.4770 9.4823 9.4823 k = 0.1196 0.0690 0.3062 ( 1582 PWs) bands (ev): -6.2127 -6.2127 -6.2126 -6.2126 1.5693 1.5693 1.5927 1.5927 3.7769 3.7769 3.8305 3.8306 4.3625 4.3626 4.3689 4.3689 8.3696 8.3696 8.3929 8.3929 9.4950 9.4950 9.5028 9.5028 k = 0.1304 0.0753 0.3062 ( 1586 PWs) bands (ev): -6.1910 -6.1910 -6.1910 -6.1910 1.5494 1.5494 1.5749 1.5749 3.6820 3.6820 3.7379 3.7379 4.3259 4.3259 4.3320 4.3320 8.3890 8.3890 8.4103 8.4104 9.5349 9.5350 9.5456 9.5456 k = 0.1413 0.0816 0.3062 ( 1582 PWs) bands (ev): -6.1677 -6.1676 -6.1676 -6.1676 1.5250 1.5250 1.5525 1.5525 3.5905 3.5905 3.6483 3.6484 4.2880 4.2880 4.2939 4.2939 8.3867 8.3867 8.4059 8.4059 9.5946 9.5946 9.6082 9.6082 k = 0.1522 0.0879 0.3062 ( 1586 PWs) bands (ev): -6.1427 -6.1426 -6.1426 -6.1426 1.4955 1.4955 1.5248 1.5248 3.5038 3.5038 3.5633 3.5633 4.2492 4.2492 4.2548 4.2548 8.3656 8.3657 8.3827 8.3827 9.6674 9.6674 9.6837 9.6837 k = 0.1630 0.0941 0.3062 ( 1590 PWs) bands (ev): -6.1161 -6.1160 -6.1160 -6.1160 1.4603 1.4603 1.4911 1.4911 3.4233 3.4233 3.4840 3.4840 4.2096 4.2096 4.2150 4.2150 8.3300 8.3300 8.3452 8.3452 9.7454 9.7455 9.7639 9.7639 k = 0.1739 0.1004 0.3062 ( 1586 PWs) bands (ev): -6.0879 -6.0879 -6.0879 -6.0878 1.4190 1.4190 1.4508 1.4508 3.3501 3.3501 3.4117 3.4117 4.1695 4.1695 4.1747 4.1747 8.2840 8.2840 8.2977 8.2977 9.8191 9.8191 9.8391 9.8391 k = 0.1848 0.1067 0.3062 ( 1590 PWs) bands (ev): -6.0583 -6.0583 -6.0582 -6.0582 1.3710 1.3711 1.4036 1.4036 3.2851 3.2851 3.3471 3.3471 4.1290 4.1290 4.1340 4.1340 8.2310 8.2310 8.2434 8.2434 9.8784 9.8784 9.8993 9.8994 k = 0.1957 0.1130 0.3062 ( 1590 PWs) bands (ev): -6.0273 -6.0272 -6.0272 -6.0272 1.3164 1.3164 1.3492 1.3492 3.2289 3.2289 3.2908 3.2908 4.0883 4.0883 4.0932 4.0932 8.1732 8.1732 8.1847 8.1847 9.9149 9.9149 9.9362 9.9362 k = 0.2065 0.1192 0.3062 ( 1598 PWs) bands (ev): -5.9949 -5.9949 -5.9948 -5.9948 1.2551 1.2551 1.2876 1.2876 3.1817 3.1817 3.2430 3.2430 4.0477 4.0477 4.0525 4.0525 8.1127 8.1127 8.1233 8.1233 9.9236 9.9236 9.9448 9.9448 k = 0.2174 0.1255 0.3062 ( 1594 PWs) bands (ev): -5.9613 -5.9613 -5.9613 -5.9612 1.1875 1.1875 1.2193 1.2193 3.1436 3.1436 3.2037 3.2038 4.0074 4.0074 4.0121 4.0121 8.0508 8.0508 8.0608 8.0608 9.9050 9.9050 9.9258 9.9258 k = 0.2283 0.1318 0.3062 ( 1594 PWs) bands (ev): -5.9266 -5.9266 -5.9265 -5.9265 1.1140 1.1140 1.1448 1.1448 3.1141 3.1141 3.1728 3.1728 3.9674 3.9674 3.9721 3.9721 7.9884 7.9885 7.9979 7.9979 9.8630 9.8630 9.8831 9.8831 k = 0.2391 0.1381 0.3062 ( 1598 PWs) bands (ev): -5.8909 -5.8908 -5.8908 -5.8908 1.0354 1.0354 1.0649 1.0649 3.0928 3.0928 3.1497 3.1497 3.9280 3.9281 3.9327 3.9327 7.9263 7.9263 7.9353 7.9353 9.8029 9.8029 9.8223 9.8223 k = 0.2500 0.1443 0.3062 ( 1596 PWs) bands (ev): -5.8542 -5.8542 -5.8541 -5.8541 0.9525 0.9525 0.9805 0.9805 3.0789 3.0789 3.1337 3.1337 3.8894 3.8894 3.8940 3.8940 7.8651 7.8651 7.8737 7.8737 9.7299 9.7299 9.7486 9.7486 k = 0.2609 0.1506 0.3062 ( 1592 PWs) bands (ev): -5.8168 -5.8167 -5.8166 -5.8166 0.8662 0.8662 0.8925 0.8925 3.0716 3.0716 3.1243 3.1243 3.8517 3.8517 3.8563 3.8563 7.8052 7.8052 7.8134 7.8134 9.6481 9.6481 9.6661 9.6661 k = 0.2717 0.1569 0.3062 ( 1594 PWs) bands (ev): -5.7786 -5.7786 -5.7785 -5.7785 0.7773 0.7773 0.8018 0.8018 3.0701 3.0701 3.1206 3.1206 3.8150 3.8150 3.8195 3.8196 7.7470 7.7470 7.7548 7.7548 9.5600 9.5600 9.5774 9.5774 k = 0.2826 0.1632 0.3062 ( 1594 PWs) bands (ev): -5.7400 -5.7400 -5.7399 -5.7399 0.6867 0.6867 0.7095 0.7095 3.0737 3.0737 3.1219 3.1219 3.7794 3.7794 3.7840 3.7840 7.6906 7.6906 7.6982 7.6982 9.4690 9.4690 9.4857 9.4857 k = 0.2935 0.1694 0.3062 ( 1592 PWs) bands (ev): -5.7011 -5.7011 -5.7009 -5.7009 0.5953 0.5953 0.6164 0.6164 3.0816 3.0816 3.1275 3.1275 3.7451 3.7451 3.7497 3.7497 7.6364 7.6364 7.6437 7.6437 9.3763 9.3763 9.3923 9.3923 k = 0.3043 0.1757 0.3062 ( 1584 PWs) bands (ev): -5.6620 -5.6619 -5.6618 -5.6618 0.5038 0.5038 0.5232 0.5232 3.0931 3.0931 3.1367 3.1367 3.7121 3.7122 3.7168 3.7168 7.5845 7.5845 7.5915 7.5915 9.2832 9.2832 9.2985 9.2985 k = 0.3152 0.1820 0.3062 ( 1592 PWs) bands (ev): -5.6229 -5.6229 -5.6227 -5.6227 0.4129 0.4129 0.4307 0.4308 3.1074 3.1074 3.1488 3.1488 3.6807 3.6807 3.6854 3.6854 7.5349 7.5349 7.5416 7.5417 9.1905 9.1905 9.2051 9.2051 k = 0.3261 0.1883 0.3062 ( 1592 PWs) bands (ev): -5.5840 -5.5840 -5.5838 -5.5838 0.3234 0.3234 0.3397 0.3397 3.1240 3.1240 3.1632 3.1632 3.6508 3.6508 3.6556 3.6556 7.4880 7.4880 7.4945 7.4945 9.0994 9.0994 9.1133 9.1133 k = 0.3370 0.1945 0.3062 ( 1596 PWs) bands (ev): -5.5456 -5.5455 -5.5454 -5.5454 0.2359 0.2359 0.2508 0.2508 3.1423 3.1423 3.1794 3.1794 3.6226 3.6226 3.6275 3.6275 7.4437 7.4437 7.4499 7.4499 9.0105 9.0105 9.0237 9.0237 k = 0.3478 0.2008 0.3062 ( 1600 PWs) bands (ev): -5.5078 -5.5078 -5.5076 -5.5076 0.1510 0.1510 0.1645 0.1645 3.1618 3.1618 3.1967 3.1968 3.5963 3.5963 3.6012 3.6012 7.4021 7.4021 7.4080 7.4080 8.9244 8.9244 8.9369 8.9369 k = 0.3587 0.2071 0.3062 ( 1600 PWs) bands (ev): -5.4710 -5.4709 -5.4708 -5.4707 0.0692 0.0692 0.0814 0.0814 3.1819 3.1819 3.2148 3.2148 3.5718 3.5718 3.5768 3.5768 7.3633 7.3633 7.3690 7.3690 8.8419 8.8419 8.8535 8.8535 k = 0.3696 0.2134 0.3062 ( 1594 PWs) bands (ev): -5.4353 -5.4352 -5.4351 -5.4351 -0.0090 -0.0090 0.0021 0.0021 3.2021 3.2021 3.2329 3.2329 3.5495 3.5495 3.5545 3.5545 7.3274 7.3274 7.3328 7.3328 8.7633 8.7633 8.7741 8.7742 k = 0.3804 0.2196 0.3062 ( 1590 PWs) bands (ev): -5.4010 -5.4010 -5.4008 -5.4008 -0.0829 -0.0829 -0.0730 -0.0730 3.2220 3.2220 3.2507 3.2507 3.5294 3.5294 3.5344 3.5344 7.2944 7.2944 7.2994 7.2994 8.6890 8.6890 8.6991 8.6991 k = 0.3913 0.2259 0.3062 ( 1588 PWs) bands (ev): -5.3685 -5.3685 -5.3683 -5.3683 -0.1523 -0.1523 -0.1434 -0.1434 3.2410 3.2410 3.2675 3.2675 3.5116 3.5117 3.5166 3.5166 7.2643 7.2643 7.2690 7.2690 8.6196 8.6196 8.6288 8.6289 k = 0.4022 0.2322 0.3062 ( 1586 PWs) bands (ev): -5.3379 -5.3379 -5.3377 -5.3377 -0.2165 -0.2165 -0.2087 -0.2087 3.2586 3.2586 3.2829 3.2829 3.4965 3.4965 3.5013 3.5013 7.2372 7.2372 7.2415 7.2415 8.5554 8.5554 8.5638 8.5638 k = 0.4130 0.2385 0.3062 ( 1586 PWs) bands (ev): -5.3096 -5.3096 -5.3095 -5.3094 -0.2753 -0.2753 -0.2684 -0.2684 3.2744 3.2744 3.2962 3.2962 3.4842 3.4842 3.4887 3.4887 7.2129 7.2129 7.2169 7.2169 8.4968 8.4968 8.5043 8.5043 k = 0.4239 0.2447 0.3062 ( 1584 PWs) bands (ev): -5.2839 -5.2839 -5.2837 -5.2837 -0.3281 -0.3281 -0.3222 -0.3222 3.2880 3.2880 3.3071 3.3071 3.4749 3.4749 3.4788 3.4788 7.1916 7.1916 7.1951 7.1952 8.4442 8.4442 8.4508 8.4508 k = 0.4348 0.2510 0.3062 ( 1574 PWs) bands (ev): -5.2609 -5.2609 -5.2608 -5.2608 -0.3747 -0.3747 -0.3697 -0.3696 3.2991 3.2991 3.3153 3.3154 3.4685 3.4685 3.4717 3.4717 7.1733 7.1733 7.1764 7.1764 8.3980 8.3980 8.4037 8.4037 k = 0.4457 0.2573 0.3062 ( 1574 PWs) bands (ev): -5.2410 -5.2410 -5.2409 -5.2409 -0.4146 -0.4146 -0.4105 -0.4105 3.3076 3.3076 3.3209 3.3209 3.4648 3.4648 3.4672 3.4672 7.1578 7.1578 7.1604 7.1604 8.3583 8.3583 8.3631 8.3631 k = 0.4565 0.2636 0.3062 ( 1578 PWs) bands (ev): -5.2244 -5.2244 -5.2243 -5.2243 -0.4477 -0.4477 -0.4444 -0.4444 3.3137 3.3137 3.3240 3.3240 3.4632 3.4632 3.4648 3.4648 7.1451 7.1451 7.1473 7.1473 8.3255 8.3255 8.3293 8.3293 k = 0.4674 0.2698 0.3062 ( 1578 PWs) bands (ev): -5.2113 -5.2112 -5.2112 -5.2112 -0.4736 -0.4735 -0.4711 -0.4711 3.3179 3.3179 3.3254 3.3254 3.4631 3.4631 3.4639 3.4640 7.1355 7.1355 7.1371 7.1371 8.2998 8.2998 8.3027 8.3027 k = 0.4783 0.2761 0.3062 ( 1572 PWs) bands (ev): -5.2017 -5.2017 -5.2017 -5.2017 -0.4921 -0.4921 -0.4905 -0.4905 3.3207 3.3207 3.3256 3.3256 3.4636 3.4636 3.4640 3.4640 7.1288 7.1288 7.1299 7.1299 8.2816 8.2816 8.2835 8.2835 k = 0.4891 0.2824 0.3062 ( 1572 PWs) bands (ev): -5.1960 -5.1959 -5.1959 -5.1959 -0.5031 -0.5031 -0.5023 -0.5023 3.3226 3.3226 3.3250 3.3250 3.4641 3.4641 3.4643 3.4643 7.1248 7.1248 7.1254 7.1254 8.2707 8.2708 8.2717 8.2717 k = 0.5000 0.2887 0.3062 ( 1572 PWs) bands (ev): -5.1940 -5.1940 -5.1940 -5.1940 -0.5065 -0.5065 -0.5065 -0.5065 3.3240 3.3240 3.3240 3.3240 3.4644 3.4644 3.4644 3.4644 7.1237 7.1237 7.1237 7.1237 8.2674 8.2674 8.2674 8.2674 k = 0.5000 0.2887 0.3062 ( 1572 PWs) bands (ev): -5.1940 -5.1940 -5.1940 -5.1940 -0.5065 -0.5065 -0.5065 -0.5065 3.3240 3.3240 3.3240 3.3240 3.4644 3.4644 3.4644 3.4644 7.1237 7.1237 7.1237 7.1237 8.2674 8.2674 8.2674 8.2674 k = 0.4938 0.2994 0.3062 ( 1576 PWs) bands (ev): -5.1936 -5.1935 -5.1935 -5.1935 -0.5068 -0.5068 -0.5049 -0.5049 3.2860 3.2860 3.3326 3.3326 3.4498 3.4498 3.4954 3.4954 7.1297 7.1297 7.1319 7.1320 8.2699 8.2699 8.2731 8.2731 k = 0.4877 0.3101 0.3062 ( 1576 PWs) bands (ev): -5.1921 -5.1921 -5.1920 -5.1920 -0.5059 -0.5059 -0.5020 -0.5020 3.2338 3.2338 3.3006 3.3006 3.4633 3.4633 3.5279 3.5279 7.1497 7.1497 7.1542 7.1542 8.2809 8.2809 8.2875 8.2875 k = 0.4815 0.3208 0.3062 ( 1572 PWs) bands (ev): -5.1897 -5.1897 -5.1895 -5.1895 -0.5036 -0.5036 -0.4978 -0.4978 3.1723 3.1723 3.2453 3.2453 3.4881 3.4881 3.5575 3.5575 7.1825 7.1825 7.1890 7.1890 8.3009 8.3009 8.3109 8.3109 k = 0.4753 0.3314 0.3062 ( 1572 PWs) bands (ev): -5.1863 -5.1863 -5.1861 -5.1860 -0.5002 -0.5002 -0.4924 -0.4924 3.1032 3.1032 3.1782 3.1782 3.5139 3.5139 3.5837 3.5838 7.2262 7.2262 7.2346 7.2346 8.3305 8.3305 8.3441 8.3441 k = 0.4691 0.3421 0.3062 ( 1568 PWs) bands (ev): -5.1820 -5.1820 -5.1817 -5.1817 -0.4956 -0.4956 -0.4858 -0.4857 3.0275 3.0275 3.1031 3.1031 3.5382 3.5382 3.6069 3.6069 7.2784 7.2784 7.2885 7.2886 8.3710 8.3710 8.3883 8.3883 k = 0.4630 0.3528 0.3062 ( 1570 PWs) bands (ev): -5.1768 -5.1768 -5.1764 -5.1764 -0.4899 -0.4899 -0.4780 -0.4780 2.9461 2.9461 3.0218 3.0218 3.5606 3.5606 3.6274 3.6274 7.3361 7.3361 7.3478 7.3478 8.4234 8.4235 8.4444 8.4444 k = 0.4568 0.3635 0.3062 ( 1570 PWs) bands (ev): -5.1708 -5.1708 -5.1703 -5.1703 -0.4831 -0.4831 -0.4691 -0.4691 2.8600 2.8600 2.9357 2.9357 3.5813 3.5814 3.6459 3.6459 7.3965 7.3966 7.4094 7.4094 8.4892 8.4892 8.5137 8.5138 k = 0.4506 0.3742 0.3062 ( 1574 PWs) bands (ev): -5.1640 -5.1639 -5.1634 -5.1634 -0.4754 -0.4754 -0.4592 -0.4592 2.7702 2.7702 2.8460 2.8460 3.6007 3.6007 3.6628 3.6628 7.4569 7.4569 7.4708 7.4708 8.5693 8.5693 8.5973 8.5973 k = 0.4444 0.3849 0.3062 ( 1574 PWs) bands (ev): -5.1564 -5.1564 -5.1558 -5.1558 -0.4669 -0.4669 -0.4485 -0.4485 2.6778 2.6778 2.7539 2.7539 3.6189 3.6189 3.6786 3.6786 7.5150 7.5150 7.5295 7.5296 8.6643 8.6643 8.6954 8.6954 k = 0.4383 0.3956 0.3062 ( 1574 PWs) bands (ev): -5.1481 -5.1481 -5.1475 -5.1475 -0.4577 -0.4577 -0.4369 -0.4369 2.5839 2.5839 2.6604 2.6604 3.6362 3.6362 3.6936 3.6936 7.5693 7.5693 7.5842 7.5842 8.7740 8.7740 8.8077 8.8077 k = 0.4321 0.4063 0.3062 ( 1574 PWs) bands (ev): -5.1393 -5.1393 -5.1386 -5.1386 -0.4479 -0.4479 -0.4247 -0.4247 2.4894 2.4894 2.5667 2.5667 3.6529 3.6529 3.7081 3.7081 7.6190 7.6190 7.6338 7.6338 8.8974 8.8974 8.9331 8.9331 k = 0.4259 0.4170 0.3062 ( 1570 PWs) bands (ev): -5.1300 -5.1299 -5.1292 -5.1292 -0.4377 -0.4377 -0.4121 -0.4121 2.3954 2.3954 2.4737 2.4737 3.6689 3.6690 3.7221 3.7221 7.6639 7.6639 7.6783 7.6783 9.0327 9.0327 9.0700 9.0700 k = 0.4198 0.4277 0.3062 ( 1574 PWs) bands (ev): -5.1202 -5.1202 -5.1194 -5.1194 -0.4273 -0.4273 -0.3991 -0.3991 2.3028 2.3028 2.3823 2.3823 3.6845 3.6845 3.7357 3.7357 7.7040 7.7040 7.7178 7.7178 9.1767 9.1767 9.2149 9.2149 k = 0.4136 0.4384 0.3062 ( 1566 PWs) bands (ev): -5.1102 -5.1102 -5.1093 -5.1093 -0.4169 -0.4169 -0.3860 -0.3860 2.2124 2.2124 2.2934 2.2934 3.6997 3.6997 3.7491 3.7491 7.7399 7.7399 7.7530 7.7530 9.3259 9.3259 9.3643 9.3644 k = 0.4074 0.4491 0.3062 ( 1566 PWs) bands (ev): -5.1000 -5.0999 -5.0990 -5.0990 -0.4066 -0.4066 -0.3731 -0.3731 2.1252 2.1252 2.2078 2.2078 3.7143 3.7143 3.7622 3.7622 7.7716 7.7716 7.7839 7.7839 9.4747 9.4748 9.5128 9.5128 k = 0.4012 0.4597 0.3062 ( 1562 PWs) bands (ev): -5.0897 -5.0896 -5.0886 -5.0886 -0.3966 -0.3966 -0.3605 -0.3605 2.0420 2.0420 2.1264 2.1264 3.7285 3.7285 3.7749 3.7750 7.7998 7.7998 7.8111 7.8111 9.6151 9.6151 9.6521 9.6521 k = 0.3951 0.4704 0.3062 ( 1566 PWs) bands (ev): -5.0794 -5.0794 -5.0784 -5.0783 -0.3873 -0.3873 -0.3484 -0.3484 1.9635 1.9635 2.0497 2.0497 3.7422 3.7422 3.7873 3.7873 7.8244 7.8244 7.8349 7.8349 9.7351 9.7351 9.7714 9.7714 k = 0.3889 0.4811 0.3062 ( 1566 PWs) bands (ev): -5.0694 -5.0694 -5.0683 -5.0683 -0.3787 -0.3787 -0.3372 -0.3372 1.8904 1.8904 1.9786 1.9786 3.7552 3.7552 3.7992 3.7992 7.8459 7.8459 7.8555 7.8555 9.8201 9.8201 9.8583 9.8583 k = 0.3827 0.4918 0.3062 ( 1568 PWs) bands (ev): -5.0597 -5.0597 -5.0586 -5.0585 -0.3711 -0.3711 -0.3270 -0.3270 1.8234 1.8234 1.9136 1.9136 3.7674 3.7674 3.8104 3.8104 7.8642 7.8642 7.8729 7.8729 9.8642 9.8642 9.9070 9.9071 k = 0.3765 0.5025 0.3062 ( 1576 PWs) bands (ev): -5.0506 -5.0505 -5.0494 -5.0493 -0.3646 -0.3646 -0.3181 -0.3181 1.7631 1.7631 1.8553 1.8553 3.7788 3.7788 3.8209 3.8210 7.8796 7.8796 7.8877 7.8877 9.8749 9.8749 9.9226 9.9226 k = 0.3704 0.5132 0.3062 ( 1576 PWs) bands (ev): -5.0421 -5.0421 -5.0408 -5.0408 -0.3594 -0.3594 -0.3106 -0.3106 1.7101 1.7101 1.8041 1.8041 3.7891 3.7892 3.8306 3.8306 7.8922 7.8922 7.8997 7.8997 9.8660 9.8660 9.9172 9.9172 k = 0.3642 0.5239 0.3062 ( 1576 PWs) bands (ev): -5.0344 -5.0344 -5.0331 -5.0331 -0.3553 -0.3553 -0.3045 -0.3045 1.6649 1.6649 1.7605 1.7605 3.7984 3.7984 3.8392 3.8392 7.9021 7.9021 7.9090 7.9090 9.8481 9.8481 9.9015 9.9015 k = 0.3580 0.5346 0.3062 ( 1580 PWs) bands (ev): -5.0278 -5.0278 -5.0265 -5.0265 -0.3526 -0.3526 -0.3001 -0.3001 1.6276 1.6276 1.7247 1.7247 3.8062 3.8063 3.8466 3.8466 7.9094 7.9094 7.9159 7.9159 9.8282 9.8282 9.8830 9.8830 k = 0.3519 0.5453 0.3062 ( 1584 PWs) bands (ev): -5.0224 -5.0223 -5.0210 -5.0210 -0.3509 -0.3509 -0.2971 -0.2971 1.5987 1.5987 1.6969 1.6969 3.8127 3.8127 3.8527 3.8527 7.9143 7.9144 7.9206 7.9206 9.8101 9.8101 9.8658 9.8658 k = 0.3457 0.5560 0.3062 ( 1588 PWs) bands (ev): -5.0183 -5.0182 -5.0169 -5.0169 -0.3501 -0.3501 -0.2953 -0.2953 1.5782 1.5782 1.6771 1.6771 3.8174 3.8174 3.8572 3.8572 7.9173 7.9173 7.9234 7.9234 9.7961 9.7961 9.8523 9.8523 k = 0.3395 0.5667 0.3062 ( 1596 PWs) bands (ev): -5.0157 -5.0157 -5.0143 -5.0143 -0.3499 -0.3499 -0.2946 -0.2946 1.5660 1.5660 1.6654 1.6654 3.8204 3.8204 3.8600 3.8600 7.9187 7.9187 7.9246 7.9246 9.7873 9.7873 9.8438 9.8438 k = 0.3333 0.5774 0.3062 ( 1596 PWs) bands (ev): -5.0148 -5.0148 -5.0134 -5.0134 -0.3500 -0.3500 -0.2944 -0.2944 1.5619 1.5620 1.6615 1.6616 3.8214 3.8214 3.8610 3.8610 7.9190 7.9190 7.9249 7.9249 9.7843 9.7843 9.8409 9.8409 k = 0.3333 0.5774 0.3062 ( 1596 PWs) bands (ev): -5.0148 -5.0148 -5.0134 -5.0134 -0.3500 -0.3500 -0.2944 -0.2944 1.5619 1.5620 1.6615 1.6616 3.8214 3.8214 3.8610 3.8610 7.9190 7.9190 7.9249 7.9249 9.7843 9.7843 9.8409 9.8409 k = 0.3270 0.5665 0.3062 ( 1596 PWs) bands (ev): -5.0158 -5.0157 -5.0144 -5.0144 -0.3498 -0.3498 -0.2944 -0.2944 1.5660 1.5660 1.6654 1.6655 3.8203 3.8203 3.8599 3.8599 7.9189 7.9189 7.9248 7.9248 9.7873 9.7873 9.8439 9.8439 k = 0.3208 0.5556 0.3062 ( 1584 PWs) bands (ev): -5.0188 -5.0188 -5.0174 -5.0174 -0.3488 -0.3488 -0.2940 -0.2940 1.5779 1.5779 1.6769 1.6769 3.8169 3.8169 3.8567 3.8567 7.9189 7.9189 7.9250 7.9250 9.7963 9.7963 9.8526 9.8526 k = 0.3145 0.5447 0.3062 ( 1584 PWs) bands (ev): -5.0240 -5.0240 -5.0227 -5.0226 -0.3466 -0.3466 -0.2925 -0.2925 1.5972 1.5972 1.6956 1.6956 3.8111 3.8111 3.8511 3.8511 7.9195 7.9195 7.9258 7.9258 9.8105 9.8105 9.8663 9.8663 k = 0.3082 0.5338 0.3062 ( 1580 PWs) bands (ev): -5.0315 -5.0315 -5.0302 -5.0302 -0.3425 -0.3425 -0.2895 -0.2895 1.6234 1.6234 1.7209 1.7209 3.8029 3.8029 3.8432 3.8432 7.9214 7.9214 7.9280 7.9281 9.8294 9.8294 9.8846 9.8846 k = 0.3019 0.5229 0.3062 ( 1580 PWs) bands (ev): -5.0414 -5.0414 -5.0401 -5.0401 -0.3360 -0.3360 -0.2842 -0.2842 1.6560 1.6560 1.7526 1.7526 3.7921 3.7921 3.8328 3.8328 7.9251 7.9251 7.9323 7.9323 9.8522 9.8522 9.9066 9.9066 k = 0.2956 0.5120 0.3062 ( 1580 PWs) bands (ev): -5.0537 -5.0537 -5.0525 -5.0525 -0.3267 -0.3267 -0.2763 -0.2763 1.6945 1.6945 1.7901 1.7901 3.7788 3.7788 3.8199 3.8200 7.9312 7.9312 7.9389 7.9389 9.8780 9.8780 9.9313 9.9313 k = 0.2893 0.5011 0.3062 ( 1576 PWs) bands (ev): -5.0685 -5.0685 -5.0673 -5.0673 -0.3141 -0.3141 -0.2651 -0.2651 1.7384 1.7384 1.8329 1.8329 3.7630 3.7630 3.8047 3.8047 7.9401 7.9401 7.9485 7.9485 9.9058 9.9059 9.9576 9.9576 k = 0.2830 0.4902 0.3062 ( 1572 PWs) bands (ev): -5.0858 -5.0858 -5.0847 -5.0846 -0.2979 -0.2979 -0.2503 -0.2503 1.7872 1.7872 1.8807 1.8807 3.7448 3.7448 3.7871 3.7871 7.9522 7.9522 7.9612 7.9612 9.9345 9.9345 9.9843 9.9843 k = 0.2767 0.4793 0.3062 ( 1580 PWs) bands (ev): -5.1055 -5.1055 -5.1045 -5.1044 -0.2776 -0.2776 -0.2316 -0.2316 1.8405 1.8405 1.9330 1.9330 3.7243 3.7243 3.7673 3.7673 7.9675 7.9675 7.9772 7.9772 9.9627 9.9627 10.0099 10.0099 k = 0.2704 0.4684 0.3062 ( 1580 PWs) bands (ev): -5.1277 -5.1277 -5.1267 -5.1267 -0.2532 -0.2532 -0.2087 -0.2086 1.8978 1.8978 1.9895 1.9895 3.7016 3.7017 3.7454 3.7454 7.9864 7.9864 7.9968 7.9968 9.9892 9.9892 10.0328 10.0328 k = 0.2642 0.4575 0.3062 ( 1576 PWs) bands (ev): -5.1522 -5.1521 -5.1512 -5.1512 -0.2244 -0.2244 -0.1813 -0.1813 1.9588 1.9589 2.0497 2.0497 3.6770 3.6770 3.7215 3.7216 8.0089 8.0090 8.0202 8.0202 10.0125 10.0125 10.0516 10.0516 k = 0.2579 0.4466 0.3062 ( 1578 PWs) bands (ev): -5.1789 -5.1789 -5.1780 -5.1780 -0.1910 -0.1910 -0.1493 -0.1493 2.0231 2.0231 2.1133 2.1133 3.6506 3.6506 3.6960 3.6960 8.0350 8.0350 8.0470 8.0470 10.0310 10.0310 10.0644 10.0644 k = 0.2516 0.4357 0.3062 ( 1580 PWs) bands (ev): -5.2077 -5.2077 -5.2069 -5.2068 -0.1532 -0.1532 -0.1128 -0.1128 2.0904 2.0904 2.1800 2.1800 3.6227 3.6227 3.6691 3.6691 8.0643 8.0643 8.0771 8.0771 10.0434 10.0434 10.0700 10.0700 k = 0.2453 0.4248 0.3062 ( 1584 PWs) bands (ev): -5.2384 -5.2384 -5.2377 -5.2377 -0.1108 -0.1107 -0.0716 -0.0716 2.1601 2.1601 2.2495 2.2495 3.5935 3.5935 3.6410 3.6411 8.0970 8.0970 8.1106 8.1106 10.0486 10.0486 10.0678 10.0678 k = 0.2390 0.4139 0.3062 ( 1592 PWs) bands (ev): -5.2710 -5.2710 -5.2703 -5.2703 -0.0639 -0.0639 -0.0259 -0.0259 2.2322 2.2322 2.3214 2.3214 3.5635 3.5635 3.6122 3.6122 8.1326 8.1326 8.1471 8.1471 10.0458 10.0458 10.0580 10.0580 k = 0.2327 0.4031 0.3062 ( 1588 PWs) bands (ev): -5.3052 -5.3052 -5.3046 -5.3045 -0.0126 -0.0126 0.0242 0.0243 2.3061 2.3061 2.3954 2.3954 3.5329 3.5329 3.5829 3.5829 8.1711 8.1711 8.1864 8.1864 10.0339 10.0339 10.0429 10.0430 k = 0.2264 0.3922 0.3062 ( 1588 PWs) bands (ev): -5.3408 -5.3408 -5.3403 -5.3402 0.0429 0.0429 0.0787 0.0787 2.3816 2.3816 2.4712 2.4713 3.5022 3.5022 3.5536 3.5537 8.2114 8.2115 8.2278 8.2278 10.0121 10.0121 10.0246 10.0246 k = 0.2201 0.3813 0.3062 ( 1580 PWs) bands (ev): -5.3777 -5.3777 -5.3772 -5.3772 0.1025 0.1025 0.1374 0.1374 2.4583 2.4583 2.5486 2.5486 3.4717 3.4717 3.5248 3.5248 8.2536 8.2536 8.2710 8.2710 9.9839 9.9839 10.0022 10.0022 k = 0.2138 0.3704 0.3062 ( 1582 PWs) bands (ev): -5.4156 -5.4156 -5.4152 -5.4152 0.1657 0.1657 0.1998 0.1999 2.5356 2.5356 2.6270 2.6270 3.4420 3.4420 3.4969 3.4969 8.2969 8.2969 8.3154 8.3154 9.9515 9.9515 9.9753 9.9753 k = 0.2075 0.3595 0.3062 ( 1588 PWs) bands (ev): -5.4545 -5.4544 -5.4540 -5.4540 0.2325 0.2325 0.2659 0.2659 2.6132 2.6132 2.7060 2.7060 3.4136 3.4136 3.4706 3.4706 8.3407 8.3407 8.3606 8.3606 9.9161 9.9161 9.9445 9.9445 k = 0.2013 0.3486 0.3062 ( 1584 PWs) bands (ev): -5.4939 -5.4939 -5.4936 -5.4935 0.3025 0.3025 0.3353 0.3353 2.6903 2.6903 2.7851 2.7851 3.3874 3.3874 3.4467 3.4467 8.3846 8.3846 8.4059 8.4059 9.8789 9.8789 9.9104 9.9104 k = 0.1950 0.3377 0.3062 ( 1588 PWs) bands (ev): -5.5339 -5.5339 -5.5336 -5.5336 0.3753 0.3753 0.4077 0.4077 2.7660 2.7660 2.8635 2.8635 3.3643 3.3643 3.4261 3.4261 8.4278 8.4278 8.4508 8.4508 9.8398 9.8398 9.8732 9.8732 k = 0.1887 0.3268 0.3062 ( 1586 PWs) bands (ev): -5.5742 -5.5742 -5.5739 -5.5739 0.4505 0.4505 0.4825 0.4826 2.8392 2.8392 2.9397 2.9397 3.3459 3.3459 3.4102 3.4102 8.4700 8.4700 8.4948 8.4948 9.7992 9.7992 9.8331 9.8331 k = 0.1824 0.3159 0.3062 ( 1586 PWs) bands (ev): -5.6146 -5.6146 -5.6144 -5.6143 0.5276 0.5276 0.5595 0.5595 2.9081 2.9081 3.0116 3.0116 3.3349 3.3349 3.4009 3.4009 8.5106 8.5106 8.5375 8.5375 9.7567 9.7567 9.7898 9.7898 k = 0.1761 0.3050 0.3062 ( 1586 PWs) bands (ev): -5.6550 -5.6550 -5.6548 -5.6548 0.6062 0.6062 0.6381 0.6381 2.9703 2.9703 3.0750 3.0750 3.3357 3.3357 3.4007 3.4007 8.5491 8.5491 8.5783 8.5783 9.7123 9.7123 9.7435 9.7435 k = 0.1698 0.2941 0.3062 ( 1590 PWs) bands (ev): -5.6952 -5.6952 -5.6950 -5.6950 0.6857 0.6857 0.7177 0.7177 3.0228 3.0228 3.1238 3.1238 3.3546 3.3546 3.4126 3.4126 8.5852 8.5852 8.6170 8.6170 9.6659 9.6659 9.6943 9.6943 k = 0.1635 0.2832 0.3062 ( 1594 PWs) bands (ev): -5.7351 -5.7350 -5.7349 -5.7348 0.7656 0.7656 0.7978 0.7978 3.0637 3.0637 3.1550 3.1550 3.3953 3.3953 3.4393 3.4393 8.6190 8.6191 8.6535 8.6535 9.6176 9.6176 9.6426 9.6426 k = 0.1572 0.2723 0.3062 ( 1590 PWs) bands (ev): -5.7744 -5.7744 -5.7742 -5.7742 0.8451 0.8451 0.8776 0.8776 3.0932 3.0932 3.1734 3.1734 3.4525 3.4525 3.4809 3.4809 8.6505 8.6505 8.6879 8.6879 9.5676 9.5676 9.5888 9.5888 k = 0.1509 0.2614 0.3062 ( 1590 PWs) bands (ev): -5.8131 -5.8131 -5.8130 -5.8130 0.9235 0.9235 0.9564 0.9564 3.1148 3.1148 3.1869 3.1869 3.5179 3.5179 3.5357 3.5357 8.6795 8.6795 8.7201 8.7201 9.5163 9.5163 9.5335 9.5335 k = 0.1447 0.2505 0.3062 ( 1582 PWs) bands (ev): -5.8511 -5.8511 -5.8510 -5.8509 1.0000 1.0000 1.0334 1.0334 3.1330 3.1330 3.2007 3.2007 3.5852 3.5852 3.6009 3.6009 8.7063 8.7063 8.7503 8.7503 9.4643 9.4643 9.4773 9.4773 k = 0.1384 0.2397 0.3062 ( 1578 PWs) bands (ev): -5.8882 -5.8882 -5.8881 -5.8881 1.0740 1.0740 1.1078 1.1078 3.1519 3.1519 3.2176 3.2176 3.6530 3.6530 3.6717 3.6717 8.7309 8.7309 8.7785 8.7786 9.4121 9.4121 9.4209 9.4209 k = 0.1321 0.2288 0.3062 ( 1586 PWs) bands (ev): -5.9243 -5.9243 -5.9242 -5.9242 1.1446 1.1446 1.1788 1.1788 3.1743 3.1743 3.2394 3.2394 3.7217 3.7217 3.7439 3.7439 8.7527 8.7528 8.8044 8.8044 9.3605 9.3605 9.3650 9.3650 k = 0.1258 0.2179 0.3062 ( 1588 PWs) bands (ev): -5.9593 -5.9593 -5.9592 -5.9592 1.2111 1.2111 1.2454 1.2454 3.2023 3.2023 3.2675 3.2675 3.7906 3.7906 3.8156 3.8156 8.7716 8.7716 8.8277 8.8277 9.3091 9.3091 9.3127 9.3127 k = 0.1195 0.2070 0.3062 ( 1588 PWs) bands (ev): -5.9932 -5.9931 -5.9931 -5.9931 1.2728 1.2728 1.3071 1.3071 3.2373 3.2373 3.3027 3.3027 3.8589 3.8589 3.8858 3.8859 8.7858 8.7858 8.8466 8.8466 9.2588 9.2588 9.2668 9.2668 k = 0.1132 0.1961 0.3062 ( 1584 PWs) bands (ev): -6.0257 -6.0257 -6.0257 -6.0257 1.3293 1.3293 1.3633 1.3633 3.2801 3.2801 3.3455 3.3455 3.9259 3.9259 3.9541 3.9541 8.7930 8.7930 8.8580 8.8580 9.2152 9.2152 9.2281 9.2281 k = 0.1069 0.1852 0.3062 ( 1588 PWs) bands (ev): -6.0570 -6.0569 -6.0569 -6.0569 1.3801 1.3801 1.4134 1.4134 3.3311 3.3311 3.3963 3.3963 3.9910 3.9910 4.0199 4.0199 8.7893 8.7893 8.8565 8.8565 9.1838 9.1838 9.2001 9.2001 k = 0.1006 0.1743 0.3062 ( 1588 PWs) bands (ev): -6.0868 -6.0867 -6.0867 -6.0867 1.4250 1.4251 1.4574 1.4574 3.3903 3.3903 3.4550 3.4550 4.0539 4.0539 4.0830 4.0830 8.7712 8.7712 8.8367 8.8367 9.1702 9.1702 9.1864 9.1864 k = 0.0943 0.1634 0.3062 ( 1586 PWs) bands (ev): -6.1151 -6.1150 -6.1150 -6.1150 1.4643 1.4643 1.4953 1.4953 3.4576 3.4576 3.5213 3.5213 4.1142 4.1143 4.1430 4.1430 8.7368 8.7369 8.7970 8.7970 9.1755 9.1755 9.1886 9.1886 k = 0.0881 0.1525 0.3062 ( 1582 PWs) bands (ev): -6.1418 -6.1418 -6.1418 -6.1418 1.4979 1.4979 1.5274 1.5274 3.5322 3.5322 3.5946 3.5946 4.1717 4.1717 4.1999 4.1999 8.6875 8.6875 8.7410 8.7410 9.1957 9.1958 9.2056 9.2056 k = 0.0818 0.1416 0.3062 ( 1580 PWs) bands (ev): -6.1669 -6.1669 -6.1669 -6.1669 1.5264 1.5264 1.5540 1.5540 3.6132 3.6132 3.6739 3.6739 4.2261 4.2261 4.2534 4.2534 8.6258 8.6258 8.6730 8.6730 9.2257 9.2257 9.2345 9.2345 k = 0.0755 0.1307 0.3062 ( 1588 PWs) bands (ev): -6.1904 -6.1904 -6.1904 -6.1904 1.5501 1.5501 1.5757 1.5757 3.6994 3.6994 3.7582 3.7582 4.2773 4.2773 4.3033 4.3033 8.5543 8.5543 8.5960 8.5961 9.2623 9.2623 9.2718 9.2718 k = 0.0692 0.1198 0.3062 ( 1588 PWs) bands (ev): -6.2122 -6.2121 -6.2121 -6.2121 1.5696 1.5696 1.5931 1.5931 3.7896 3.7896 3.8461 3.8461 4.3252 4.3252 4.3498 4.3498 8.4752 8.4752 8.5126 8.5126 9.3042 9.3043 9.3149 9.3149 k = 0.0629 0.1089 0.3062 ( 1588 PWs) bands (ev): -6.2322 -6.2321 -6.2321 -6.2321 1.5855 1.5855 1.6068 1.6068 3.8821 3.8821 3.9360 3.9360 4.3699 4.3699 4.3928 4.3928 8.3905 8.3905 8.4241 8.4241 9.3500 9.3500 9.3616 9.3616 k = 0.0566 0.0980 0.3062 ( 1584 PWs) bands (ev): -6.2503 -6.2503 -6.2503 -6.2503 1.5983 1.5983 1.6173 1.6173 3.9752 3.9752 4.0261 4.0261 4.4114 4.4114 4.4324 4.4324 8.3019 8.3019 8.3324 8.3324 9.3982 9.3982 9.4102 9.4102 k = 0.0503 0.0871 0.3062 ( 1580 PWs) bands (ev): -6.2667 -6.2667 -6.2667 -6.2667 1.6084 1.6085 1.6253 1.6253 4.0669 4.0669 4.1144 4.1144 4.4500 4.4500 4.4689 4.4689 8.2117 8.2117 8.2394 8.2394 9.4476 9.4476 9.4596 9.4596 k = 0.0440 0.0763 0.3062 ( 1580 PWs) bands (ev): -6.2812 -6.2812 -6.2812 -6.2812 1.6165 1.6165 1.6311 1.6311 4.1548 4.1548 4.1985 4.1985 4.4860 4.4860 4.5024 4.5025 8.1221 8.1221 8.1471 8.1471 9.4967 9.4967 9.5082 9.5082 k = 0.0377 0.0654 0.3062 ( 1586 PWs) bands (ev): -6.2939 -6.2939 -6.2938 -6.2938 1.6228 1.6228 1.6352 1.6353 4.2364 4.2364 4.2754 4.2754 4.5199 4.5200 4.5336 4.5336 8.0359 8.0359 8.0582 8.0582 9.5441 9.5442 9.5548 9.5548 k = 0.0314 0.0545 0.3062 ( 1582 PWs) bands (ev): -6.3046 -6.3046 -6.3046 -6.3046 1.6278 1.6278 1.6380 1.6381 4.3089 4.3089 4.3423 4.3423 4.5526 4.5526 4.5631 4.5631 7.9560 7.9560 7.9754 7.9754 9.5884 9.5884 9.5978 9.5979 k = 0.0252 0.0436 0.3062 ( 1590 PWs) bands (ev): -6.3134 -6.3134 -6.3134 -6.3134 1.6316 1.6316 1.6398 1.6398 4.3695 4.3695 4.3962 4.3962 4.5842 4.5842 4.5911 4.5911 7.8854 7.8854 7.9015 7.9015 9.6275 9.6275 9.6353 9.6353 k = 0.0189 0.0327 0.3062 ( 1586 PWs) bands (ev): -6.3202 -6.3202 -6.3202 -6.3202 1.6346 1.6346 1.6407 1.6407 4.4164 4.4164 4.4359 4.4359 4.6137 4.6137 4.6172 4.6172 7.8271 7.8271 7.8397 7.8397 9.6598 9.6598 9.6657 9.6657 k = 0.0126 0.0218 0.3062 ( 1586 PWs) bands (ev): -6.3252 -6.3252 -6.3251 -6.3251 1.6369 1.6369 1.6409 1.6409 4.4492 4.4493 4.4616 4.4616 4.6384 4.6384 4.6395 4.6395 7.7839 7.7839 7.7926 7.7926 9.6826 9.6826 9.6859 9.6859 k = 0.0063 0.0109 0.3062 ( 1586 PWs) bands (ev): -6.3281 -6.3281 -6.3281 -6.3281 1.6386 1.6386 1.6406 1.6406 4.4691 4.4691 4.4750 4.4751 4.6547 4.6548 4.6549 4.6549 7.7579 7.7579 7.7623 7.7623 9.6929 9.6929 9.6935 9.6936 k = 0.0000 0.0000 0.3062 ( 1594 PWs) bands (ev): -6.3291 -6.3291 -6.3291 -6.3291 1.6398 1.6398 1.6398 1.6398 4.4774 4.4774 4.4774 4.4774 4.6604 4.6604 4.6604 4.6604 7.7504 7.7504 7.7505 7.7505 9.6939 9.6939 9.6940 9.6940 k = 0.5000 0.2887 0.3062 ( 1572 PWs) bands (ev): -5.1940 -5.1940 -5.1940 -5.1940 -0.5065 -0.5065 -0.5065 -0.5065 3.3240 3.3240 3.3240 3.3240 3.4644 3.4644 3.4644 3.4644 7.1237 7.1237 7.1237 7.1237 8.2674 8.2674 8.2674 8.2674 k = 0.5000 0.2887 0.2940 ( 1566 PWs) bands (ev): -5.2135 -5.2135 -5.1746 -5.1746 -0.5306 -0.5306 -0.4794 -0.4794 3.2631 3.2631 3.3616 3.3616 3.4230 3.4230 3.5228 3.5228 7.0709 7.0709 7.1716 7.1716 8.2641 8.2641 8.2904 8.2904 k = 0.5000 0.2887 0.2817 ( 1578 PWs) bands (ev): -5.2329 -5.2329 -5.1553 -5.1553 -0.5517 -0.5517 -0.4494 -0.4494 3.1897 3.1897 3.3354 3.3354 3.4452 3.4452 3.5811 3.5811 7.0185 7.0185 7.2094 7.2094 8.2843 8.2843 8.3290 8.3290 k = 0.5000 0.2887 0.2695 ( 1578 PWs) bands (ev): -5.2522 -5.2522 -5.1361 -5.1361 -0.5697 -0.5697 -0.4167 -0.4167 3.1065 3.1065 3.2916 3.2916 3.4872 3.4872 3.6344 3.6344 6.9712 6.9712 7.2339 7.2339 8.3306 8.3306 8.3797 8.3797 k = 0.5000 0.2887 0.2572 ( 1578 PWs) bands (ev): -5.2713 -5.2713 -5.1173 -5.1173 -0.5845 -0.5845 -0.3813 -0.3813 3.0162 3.0162 3.2494 3.2494 3.5293 3.5293 3.6801 3.6801 6.9325 6.9325 7.2438 7.2438 8.4029 8.4029 8.4399 8.4399 k = 0.5000 0.2887 0.2450 ( 1572 PWs) bands (ev): -5.2901 -5.2901 -5.0989 -5.0989 -0.5962 -0.5962 -0.3435 -0.3435 2.9212 2.9212 3.2099 3.2099 3.5691 3.5691 3.7171 3.7171 6.9056 6.9056 7.2403 7.2403 8.4957 8.4957 8.5115 8.5115 k = 0.5000 0.2887 0.2327 ( 1582 PWs) bands (ev): -5.3085 -5.3085 -5.0808 -5.0808 -0.6047 -0.6047 -0.3034 -0.3034 2.8233 2.8233 3.1726 3.1726 3.6047 3.6047 3.7459 3.7459 6.8919 6.8919 7.2262 7.2262 8.5756 8.5756 8.6213 8.6213 k = 0.5000 0.2887 0.2205 ( 1584 PWs) bands (ev): -5.3264 -5.3264 -5.0634 -5.0634 -0.6101 -0.6101 -0.2613 -0.2613 2.7239 2.7239 3.1373 3.1373 3.6326 3.6326 3.7695 3.7695 6.8932 6.8932 7.2044 7.2044 8.6520 8.6520 8.7558 8.7558 k = 0.5000 0.2887 0.2082 ( 1584 PWs) bands (ev): -5.3438 -5.3438 -5.0465 -5.0465 -0.6125 -0.6125 -0.2173 -0.2173 2.6238 2.6238 3.1040 3.1040 3.6477 3.6477 3.7930 3.7930 6.9097 6.9097 7.1777 7.1777 8.7301 8.7301 8.9050 8.9050 k = 0.5000 0.2887 0.1960 ( 1584 PWs) bands (ev): -5.3606 -5.3606 -5.0302 -5.0302 -0.6118 -0.6118 -0.1717 -0.1717 2.5241 2.5241 3.0725 3.0725 3.6462 3.6462 3.8207 3.8207 6.9412 6.9412 7.1480 7.1480 8.8092 8.8092 9.0658 9.0658 k = 0.5000 0.2887 0.1837 ( 1582 PWs) bands (ev): -5.3767 -5.3767 -5.0147 -5.0147 -0.6084 -0.6084 -0.1249 -0.1248 2.4254 2.4254 3.0428 3.0428 3.6284 3.6284 3.8532 3.8532 6.9868 6.9868 7.1169 7.1169 8.8882 8.8882 9.2367 9.2367 k = 0.5000 0.2887 0.1715 ( 1586 PWs) bands (ev): -5.3921 -5.3921 -5.0000 -5.0000 -0.6023 -0.6023 -0.0770 -0.0770 2.3285 2.3285 3.0148 3.0148 3.5976 3.5976 3.8885 3.8885 7.0449 7.0449 7.0861 7.0861 8.9648 8.9648 9.4151 9.4151 k = 0.5000 0.2887 0.1592 ( 1578 PWs) bands (ev): -5.4067 -5.4067 -4.9861 -4.9861 -0.5937 -0.5937 -0.0286 -0.0286 2.2339 2.2339 2.9888 2.9888 3.5568 3.5568 3.9250 3.9250 7.0535 7.0535 7.1168 7.1168 9.0382 9.0382 9.6006 9.6006 k = 0.5000 0.2887 0.1470 ( 1574 PWs) bands (ev): -5.4204 -5.4204 -4.9731 -4.9731 -0.5829 -0.5829 0.0200 0.0200 2.1424 2.1424 2.9645 2.9645 3.5088 3.5088 3.9614 3.9614 7.0240 7.0240 7.1968 7.1968 9.1051 9.1051 9.7919 9.7919 k = 0.5000 0.2887 0.1347 ( 1576 PWs) bands (ev): -5.4333 -5.4333 -4.9610 -4.9610 -0.5702 -0.5702 0.0683 0.0683 2.0545 2.0545 2.9421 2.9421 3.4560 3.4560 3.9970 3.9970 6.9955 6.9955 7.2855 7.2855 9.1636 9.1636 9.9882 9.9882 k = 0.5000 0.2887 0.1225 ( 1574 PWs) bands (ev): -5.4452 -5.4452 -4.9498 -4.9498 -0.5560 -0.5560 0.1159 0.1159 1.9708 1.9708 2.9215 2.9215 3.4004 3.4004 4.0310 4.0310 6.9689 6.9689 7.3812 7.3812 9.2111 9.2111 10.1801 10.1801 k = 0.5000 0.2887 0.1102 ( 1580 PWs) bands (ev): -5.4560 -5.4560 -4.9397 -4.9397 -0.5406 -0.5406 0.1620 0.1620 1.8920 1.8920 2.9029 2.9029 3.3438 3.3438 4.0631 4.0631 6.9443 6.9443 7.4821 7.4821 9.2450 9.2450 10.1136 10.1136 k = 0.5000 0.2887 0.0980 ( 1576 PWs) bands (ev): -5.4659 -5.4659 -4.9306 -4.9306 -0.5246 -0.5246 0.2061 0.2061 1.8189 1.8189 2.8861 2.8861 3.2880 3.2880 4.0930 4.0930 6.9219 6.9219 7.5869 7.5869 9.2631 9.2631 10.0414 10.0414 k = 0.5000 0.2887 0.0857 ( 1580 PWs) bands (ev): -5.4747 -5.4747 -4.9224 -4.9224 -0.5084 -0.5084 0.2476 0.2476 1.7519 1.7519 2.8713 2.8713 3.2345 3.2345 4.1202 4.1202 6.9020 6.9020 7.6935 7.6935 9.2637 9.2637 9.9768 9.9768 k = 0.5000 0.2887 0.0735 ( 1586 PWs) bands (ev): -5.4823 -5.4823 -4.9154 -4.9154 -0.4927 -0.4927 0.2856 0.2856 1.6919 1.6919 2.8584 2.8584 3.1847 3.1847 4.1445 4.1445 6.8844 6.8844 7.8005 7.8005 9.2472 9.2472 9.9199 9.9199 k = 0.5000 0.2887 0.0612 ( 1586 PWs) bands (ev): -5.4889 -5.4889 -4.9094 -4.9094 -0.4780 -0.4780 0.3195 0.3195 1.6395 1.6395 2.8475 2.8475 3.1400 3.1400 4.1655 4.1655 6.8695 6.8695 7.9055 7.9055 9.2153 9.2153 9.8714 9.8714 k = 0.5000 0.2887 0.0490 ( 1586 PWs) bands (ev): -5.4942 -5.4942 -4.9045 -4.9045 -0.4649 -0.4649 0.3485 0.3485 1.5955 1.5955 2.8385 2.8385 3.1016 3.1016 4.1831 4.1831 6.8573 6.8573 8.0054 8.0054 9.1721 9.1721 9.8314 9.8314 k = 0.5000 0.2887 0.0367 ( 1586 PWs) bands (ev): -5.4984 -5.4984 -4.9007 -4.9007 -0.4540 -0.4540 0.3719 0.3719 1.5605 1.5605 2.8315 2.8315 3.0705 3.0705 4.1970 4.1970 6.8477 6.8477 8.0961 8.0961 9.1231 9.1231 9.8000 9.8000 k = 0.5000 0.2887 0.0245 ( 1578 PWs) bands (ev): -5.5014 -5.5014 -4.8979 -4.8979 -0.4458 -0.4458 0.3891 0.3891 1.5350 1.5350 2.8265 2.8265 3.0476 3.0476 4.2071 4.2071 6.8408 6.8408 8.1712 8.1712 9.0764 9.0764 9.7776 9.7776 k = 0.5000 0.2887 0.0122 ( 1578 PWs) bands (ev): -5.5033 -5.5033 -4.8963 -4.8963 -0.4407 -0.4407 0.3997 0.3997 1.5195 1.5195 2.8235 2.8235 3.0336 3.0336 4.2131 4.2131 6.8367 6.8367 8.2223 8.2223 9.0417 9.0417 9.7640 9.7640 k = 0.5000 0.2887-0.0000 ( 1578 PWs) bands (ev): -5.5039 -5.5039 -4.8957 -4.8957 -0.4390 -0.4390 0.4032 0.4032 1.5143 1.5143 2.8225 2.8225 3.0289 3.0289 4.2152 4.2152 6.8353 6.8353 8.2406 8.2406 9.0287 9.0287 9.7595 9.7595 k = 0.3333 0.5774-0.0000 ( 1590 PWs) bands (ev): -5.0524 -5.0510 -5.0497 -5.0497 0.1791 0.2385 0.2757 0.2757 0.9569 0.9569 2.3888 2.4356 2.4356 2.4867 2.6420 2.6420 7.2978 7.2978 11.0475 11.2121 11.2121 11.2636 11.4161 11.4161 k = 0.3333 0.5774 0.0122 ( 1581 PWs) bands (ev): -5.0522 -5.0508 -5.0495 -5.0495 0.1762 0.2352 0.2726 0.2726 0.9581 0.9581 2.3945 2.4405 2.4405 2.4920 2.6400 2.6400 7.3035 7.3035 11.0119 11.1656 11.1657 11.2079 11.4139 11.4139 k = 0.3333 0.5774 0.0245 ( 1581 PWs) bands (ev): -5.0518 -5.0504 -5.0491 -5.0491 0.1677 0.2257 0.2632 0.2632 0.9614 0.9614 2.4113 2.4546 2.4546 2.5078 2.6343 2.6343 7.3194 7.3194 10.9148 11.0455 11.0455 11.0741 11.4108 11.4108 k = 0.3333 0.5774 0.0367 ( 1581 PWs) bands (ev): -5.0511 -5.0497 -5.0484 -5.0484 0.1538 0.2101 0.2480 0.2480 0.9670 0.9670 2.4389 2.4759 2.4759 2.5336 2.6266 2.6266 7.3457 7.3457 10.7763 10.8855 10.8855 10.9053 11.4085 11.4085 k = 0.3333 0.5774 0.0490 ( 1587 PWs) bands (ev): -5.0501 -5.0488 -5.0475 -5.0475 0.1350 0.1892 0.2276 0.2276 0.9747 0.9747 2.4766 2.4994 2.4994 2.5690 2.6217 2.6217 7.3823 7.3823 10.6139 10.7069 10.7069 10.7216 11.4060 11.4060 k = 0.3333 0.5774 0.0612 ( 1590 PWs) bands (ev): -5.0489 -5.0476 -5.0463 -5.0463 0.1120 0.1637 0.2026 0.2026 0.9847 0.9847 2.5125 2.5125 2.5235 2.6132 2.6313 2.6313 7.4289 7.4289 10.4389 10.5200 10.5201 10.5318 11.4032 11.4032 k = 0.3333 0.5774 0.0735 ( 1590 PWs) bands (ev): -5.0474 -5.0461 -5.0449 -5.0448 0.0855 0.1344 0.1739 0.1739 0.9968 0.9968 2.5048 2.5048 2.5788 2.6654 2.6656 2.6656 7.4850 7.4850 10.2579 10.3302 10.3302 10.3402 11.3991 11.3991 k = 0.3333 0.5774 0.0857 ( 1578 PWs) bands (ev): -5.0458 -5.0445 -5.0432 -5.0432 0.0562 0.1020 0.1423 0.1423 1.0112 1.0112 2.4818 2.4818 2.6415 2.7183 2.7183 2.7248 7.5505 7.5505 10.0747 10.1402 10.1402 10.1492 11.3932 11.3932 k = 0.3333 0.5774 0.0980 ( 1578 PWs) bands (ev): -5.0439 -5.0427 -5.0414 -5.0414 0.0248 0.0675 0.1085 0.1085 1.0276 1.0276 2.4502 2.4502 2.7104 2.7820 2.7820 2.7903 7.6247 7.6247 9.8916 9.9515 9.9516 9.9599 11.3846 11.3846 k = 0.3333 0.5774 0.1102 ( 1572 PWs) bands (ev): -5.0419 -5.0407 -5.0394 -5.0394 -0.0081 0.0316 0.0733 0.0733 1.0463 1.0463 2.4133 2.4133 2.7846 2.8530 2.8530 2.8609 7.7073 7.7073 9.7102 9.7656 9.7657 9.7736 11.3723 11.3723 k = 0.3333 0.5774 0.1225 ( 1578 PWs) bands (ev): -5.0397 -5.0386 -5.0373 -5.0373 -0.0416 -0.0051 0.0375 0.0375 1.0670 1.0670 2.3723 2.3723 2.8631 2.9293 2.9293 2.9358 7.7978 7.7978 9.5319 9.5834 9.5834 9.5911 11.3548 11.3548 k = 0.3333 0.5774 0.1347 ( 1572 PWs) bands (ev): -5.0375 -5.0363 -5.0351 -5.0351 -0.0753 -0.0418 0.0015 0.0015 1.0898 1.0898 2.3283 2.3283 2.9450 3.0094 3.0094 3.0140 7.8962 7.8962 9.3579 9.4058 9.4058 9.4134 11.3309 11.3309 k = 0.3333 0.5774 0.1470 ( 1578 PWs) bands (ev): -5.0351 -5.0341 -5.0329 -5.0329 -0.1086 -0.0780 -0.0339 -0.0339 1.1146 1.1146 2.2818 2.2818 3.0291 3.0921 3.0921 3.0944 8.0011 8.0011 9.1883 9.2331 9.2331 9.2405 11.2984 11.2984 k = 0.3333 0.5774 0.1592 ( 1569 PWs) bands (ev): -5.0328 -5.0318 -5.0306 -5.0306 -0.1410 -0.1132 -0.0683 -0.0683 1.1415 1.1415 2.2334 2.2334 3.1146 3.1761 3.1763 3.1764 8.1132 8.1132 9.0252 9.0670 9.0670 9.0743 11.2555 11.2555 k = 0.3333 0.5774 0.1715 ( 1575 PWs) bands (ev): -5.0304 -5.0295 -5.0283 -5.0283 -0.1721 -0.1470 -0.1013 -0.1013 1.1704 1.1704 2.1834 2.1834 3.2003 3.2579 3.2609 3.2609 8.2308 8.2308 8.8688 8.9077 8.9078 8.9148 11.2001 11.2001 k = 0.3333 0.5774 0.1837 ( 1584 PWs) bands (ev): -5.0282 -5.0273 -5.0261 -5.0261 -0.2015 -0.1791 -0.1325 -0.1325 1.2012 1.2012 2.1322 2.1322 3.2853 3.3389 3.3447 3.3448 8.3540 8.3540 8.7202 8.7565 8.7565 8.7631 11.1306 11.1306 k = 0.3333 0.5774 0.1960 ( 1584 PWs) bands (ev): -5.0259 -5.0252 -5.0240 -5.0240 -0.2289 -0.2090 -0.1617 -0.1617 1.2339 1.2339 2.0803 2.0803 3.3683 3.4177 3.4266 3.4266 8.4817 8.4817 8.5805 8.6152 8.6152 8.6203 11.0462 11.0462 k = 0.3333 0.5774 0.2082 ( 1584 PWs) bands (ev): -5.0239 -5.0231 -5.0220 -5.0219 -0.2540 -0.2366 -0.1884 -0.1884 1.2684 1.2684 2.0279 2.0279 3.4483 3.4933 3.5053 3.5054 8.4509 8.4792 8.4792 8.4873 8.6188 8.6188 10.9468 10.9468 k = 0.3333 0.5774 0.2205 ( 1584 PWs) bands (ev): -5.0219 -5.0213 -5.0201 -5.0201 -0.2766 -0.2615 -0.2125 -0.2125 1.3047 1.3047 1.9753 1.9753 3.5239 3.5643 3.5796 3.5796 8.3323 8.3588 8.3588 8.3652 8.7560 8.7560 10.8334 10.8334 k = 0.3333 0.5774 0.2327 ( 1584 PWs) bands (ev): -5.0202 -5.0196 -5.0184 -5.0184 -0.2964 -0.2836 -0.2337 -0.2337 1.3427 1.3427 1.9229 1.9229 3.5938 3.6293 3.6480 3.6480 8.2262 8.2499 8.2499 8.2552 8.8981 8.8981 10.7077 10.7077 k = 0.3333 0.5774 0.2450 ( 1584 PWs) bands (ev): -5.0186 -5.0181 -5.0169 -5.0169 -0.3134 -0.3028 -0.2520 -0.2520 1.3821 1.3821 1.8709 1.8709 3.6567 3.6870 3.7091 3.7091 8.1337 8.1545 8.1545 8.1586 9.0443 9.0443 10.5720 10.5720 k = 0.3333 0.5774 0.2572 ( 1590 PWs) bands (ev): -5.0173 -5.0169 -5.0157 -5.0157 -0.3272 -0.3188 -0.2671 -0.2671 1.4227 1.4227 1.8197 1.8198 3.7112 3.7359 3.7616 3.7616 8.0564 8.0741 8.0741 8.0768 9.1934 9.1934 10.4284 10.4284 k = 0.3333 0.5774 0.2695 ( 1593 PWs) bands (ev): -5.0162 -5.0160 -5.0147 -5.0147 -0.3379 -0.3316 -0.2790 -0.2790 1.4642 1.4643 1.7700 1.7700 3.7559 3.7748 3.8040 3.8040 7.9951 8.0097 8.0097 8.0107 9.3452 9.3452 10.2791 10.2791 k = 0.3333 0.5774 0.2817 ( 1599 PWs) bands (ev): -5.0155 -5.0153 -5.0140 -5.0140 -0.3453 -0.3411 -0.2876 -0.2876 1.5055 1.5055 1.7228 1.7228 3.7898 3.8025 3.8353 3.8353 7.9513 7.9619 7.9629 7.9629 9.4989 9.4989 10.1261 10.1261 k = 0.3333 0.5774 0.2940 ( 1596 PWs) bands (ev): -5.0150 -5.0149 -5.0136 -5.0135 -0.3493 -0.3472 -0.2927 -0.2927 1.5429 1.5430 1.6817 1.6818 3.8118 3.8183 3.8545 3.8545 7.9258 7.9311 7.9344 7.9345 9.6534 9.6534 9.9718 9.9718 k = 0.3333 0.5774 0.3062 ( 1596 PWs) bands (ev): -5.0148 -5.0148 -5.0134 -5.0134 -0.3500 -0.3500 -0.2944 -0.2944 1.5619 1.5620 1.6615 1.6616 3.8214 3.8214 3.8610 3.8610 7.9190 7.9190 7.9249 7.9249 9.7843 9.7843 9.8409 9.8409 Writing output data file AlAs.save init_run : 2.40s CPU 11.91s WALL ( 1 calls) electrons : 95.97s CPU 99.92s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.10s WALL ( 1 calls) potinit : 0.19s CPU 1.44s WALL ( 1 calls) Called by electrons: c_bands : 95.95s CPU 99.66s WALL ( 1 calls) v_of_rho : 0.04s CPU 0.81s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.04s CPU 0.48s WALL ( 1 calls) newd : 0.15s CPU 0.47s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.03s WALL ( 336 calls) cegterg : 86.24s CPU 86.93s WALL ( 514 calls) Called by sum_band: Called by *egterg: h_psi : 42.51s CPU 45.96s WALL ( 8484 calls) s_psi : 1.47s CPU 2.33s WALL ( 8484 calls) g_psi : 0.08s CPU 0.18s WALL ( 7634 calls) cdiaghg : 29.00s CPU 28.11s WALL ( 7970 calls) cegterg:over : 8.14s CPU 6.66s WALL ( 7634 calls) cegterg:upda : 0.35s CPU 1.24s WALL ( 7634 calls) cegterg:last : 0.48s CPU 1.00s WALL ( 1728 calls) Called by h_psi: h_psi:vloc : 35.01s CPU 38.64s WALL ( 8484 calls) h_psi:vnl : 7.47s CPU 7.23s WALL ( 8484 calls) add_vuspsi : 0.66s CPU 1.74s WALL ( 8484 calls) General routines calbec : 6.79s CPU 5.39s WALL ( 8484 calls) fft : 0.30s CPU 1.27s WALL ( 19 calls) ffts : 0.00s CPU 0.09s WALL ( 4 calls) fftw : 33.81s CPU 37.19s WALL ( 502464 calls) interpolate : 0.07s CPU 0.17s WALL ( 4 calls) davcio : 0.03s CPU 0.47s WALL ( 672 calls) Parallel routines fft_scatter : 24.32s CPU 26.26s WALL ( 502487 calls) PWSCF : 1m58.40s CPU 2m52.39s WALL This run was terminated on: 15:37:59 18Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=