Program PWSCF v.5.1.1 starts on 23Jul2015 at 16: 6:48 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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: ./SiH8.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 39 33 9 757 562 90 Max 40 34 10 759 585 93 Sum 1277 1059 307 24269 18345 2909 bravais-lattice index = 14 lattice parameter (alat) = 8.4901 a.u. unit-cell volume = 435.2087 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 2 number of electrons = 12.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 222.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.490136 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.494216 celldm(5)= -0.494216 celldm(6)= -0.011569 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.011569 0.999933 0.000000 ) a(3) = ( -0.494216 -0.499967 0.711185 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.011570 0.703052 ) b(2) = ( 0.000000 1.000067 0.703052 ) b(3) = ( 0.000000 0.000000 1.406103 ) PseudoPot. # 1 for H read from file: /home/autes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Si read from file: /home/autes/Pseudo/Si.rel-pbe-nl-rrkjus_psl.1.0.0.UPF MD5 check sum: fdd4f0c14d34ff7e95251eb8672b2767 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 H 1.00 1.00790 H( 1.00) Si 4.00 28.08550 Si( 1.00) 2 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 C2 2 -E -1 -C2 -2 Cartesian axes number of k points= 376 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026596 k( 2) = ( 0.0000000 0.0000000 0.0140610), wk = 0.0026596 k( 3) = ( 0.0000000 0.0000000 0.0281221), wk = 0.0026596 k( 4) = ( 0.0000000 0.0000000 0.0421831), wk = 0.0026596 k( 5) = ( 0.0000000 0.0000000 0.0562441), wk = 0.0026596 k( 6) = ( 0.0000000 0.0000000 0.0703052), wk = 0.0026596 k( 7) = ( 0.0000000 0.0000000 0.0843662), wk = 0.0026596 k( 8) = ( 0.0000000 0.0000000 0.0984272), wk = 0.0026596 k( 9) = ( 0.0000000 0.0000000 0.1124883), wk = 0.0026596 k( 10) = ( 0.0000000 0.0000000 0.1265493), wk = 0.0026596 k( 11) = ( 0.0000000 0.0000000 0.1406103), wk = 0.0026596 k( 12) = ( 0.0000000 0.0000000 0.1546714), wk = 0.0026596 k( 13) = ( 0.0000000 0.0000000 0.1687324), wk = 0.0026596 k( 14) = ( 0.0000000 0.0000000 0.1827935), wk = 0.0026596 k( 15) = ( 0.0000000 0.0000000 0.1968545), wk = 0.0026596 k( 16) = ( 0.0000000 0.0000000 0.2109155), wk = 0.0026596 k( 17) = ( 0.0000000 0.0000000 0.2249766), wk = 0.0026596 k( 18) = ( 0.0000000 0.0000000 0.2390376), wk = 0.0026596 k( 19) = ( 0.0000000 0.0000000 0.2530986), wk = 0.0026596 k( 20) = ( 0.0000000 0.0000000 0.2671597), wk = 0.0026596 k( 21) = ( 0.0000000 0.0000000 0.2812207), wk = 0.0026596 k( 22) = ( 0.0000000 0.0000000 0.2952817), wk = 0.0026596 k( 23) = ( 0.0000000 0.0000000 0.3093428), wk = 0.0026596 k( 24) = ( 0.0000000 0.0000000 0.3234038), wk = 0.0026596 k( 25) = ( 0.0000000 0.0000000 0.3374648), wk = 0.0026596 k( 26) = ( 0.0000000 0.0000000 0.3515259), wk = 0.0026596 k( 27) = ( 0.0000000 0.0000000 0.3655869), wk = 0.0026596 k( 28) = ( 0.0000000 0.0000000 0.3796479), wk = 0.0026596 k( 29) = ( 0.0000000 0.0000000 0.3937090), wk = 0.0026596 k( 30) = ( 0.0000000 0.0000000 0.4077700), wk = 0.0026596 k( 31) = ( 0.0000000 0.0000000 0.4218310), wk = 0.0026596 k( 32) = ( 0.0000000 0.0000000 0.4358921), wk = 0.0026596 k( 33) = ( 0.0000000 0.0000000 0.4499531), wk = 0.0026596 k( 34) = ( 0.0000000 0.0000000 0.4640141), wk = 0.0026596 k( 35) = ( 0.0000000 0.0000000 0.4780752), wk = 0.0026596 k( 36) = ( 0.0000000 0.0000000 0.4921362), wk = 0.0026596 k( 37) = ( 0.0000000 0.0000000 0.5061972), wk = 0.0026596 k( 38) = ( 0.0000000 0.0000000 0.5202583), wk = 0.0026596 k( 39) = ( 0.0000000 0.0000000 0.5343193), wk = 0.0026596 k( 40) = ( 0.0000000 0.0000000 0.5483804), wk = 0.0026596 k( 41) = ( 0.0000000 0.0000000 0.5624414), wk = 0.0026596 k( 42) = ( 0.0000000 0.0000000 0.5765024), wk = 0.0026596 k( 43) = ( 0.0000000 0.0000000 0.5905635), wk = 0.0026596 k( 44) = ( 0.0000000 0.0000000 0.6046245), wk = 0.0026596 k( 45) = ( 0.0000000 0.0000000 0.6186855), wk = 0.0026596 k( 46) = ( 0.0000000 0.0000000 0.6327466), wk = 0.0026596 k( 47) = ( 0.0000000 0.0000000 0.6468076), wk = 0.0026596 k( 48) = ( 0.0000000 0.0000000 0.6608686), wk = 0.0026596 k( 49) = ( 0.0000000 0.0000000 0.6749297), wk = 0.0026596 k( 50) = ( 0.0000000 0.0000000 0.6889907), wk = 0.0026596 k( 51) = ( 0.0000000 0.0000000 0.7030517), wk = 0.0026596 k( 52) = ( 0.0000000 0.0000000 0.7030517), wk = 0.0026596 k( 53) = ( -0.0098405 0.0097273 0.7030517), wk = 0.0026596 k( 54) = ( -0.0196809 0.0194545 0.7030517), wk = 0.0026596 k( 55) = ( -0.0295214 0.0291818 0.7030517), wk = 0.0026596 k( 56) = ( -0.0393619 0.0389091 0.7030517), wk = 0.0026596 k( 57) = ( -0.0492023 0.0486364 0.7030517), wk = 0.0026596 k( 58) = ( -0.0590428 0.0583636 0.7030517), wk = 0.0026596 k( 59) = ( -0.0688833 0.0680909 0.7030517), wk = 0.0026596 k( 60) = ( -0.0787237 0.0778182 0.7030517), wk = 0.0026596 k( 61) = ( -0.0885642 0.0875455 0.7030517), wk = 0.0026596 k( 62) = ( -0.0984047 0.0972727 0.7030517), wk = 0.0026596 k( 63) = ( -0.1082451 0.1070000 0.7030517), wk = 0.0026596 k( 64) = ( -0.1180856 0.1167273 0.7030517), wk = 0.0026596 k( 65) = ( -0.1279261 0.1264546 0.7030517), wk = 0.0026596 k( 66) = ( -0.1377665 0.1361818 0.7030517), wk = 0.0026596 k( 67) = ( -0.1476070 0.1459091 0.7030517), wk = 0.0026596 k( 68) = ( -0.1574475 0.1556364 0.7030517), wk = 0.0026596 k( 69) = ( -0.1672879 0.1653637 0.7030517), wk = 0.0026596 k( 70) = ( -0.1771284 0.1750909 0.7030517), wk = 0.0026596 k( 71) = ( -0.1869689 0.1848182 0.7030517), wk = 0.0026596 k( 72) = ( -0.1968093 0.1945455 0.7030517), wk = 0.0026596 k( 73) = ( -0.2066498 0.2042728 0.7030517), wk = 0.0026596 k( 74) = ( -0.2164902 0.2140000 0.7030517), wk = 0.0026596 k( 75) = ( -0.2263307 0.2237273 0.7030517), wk = 0.0026596 k( 76) = ( -0.2361712 0.2334546 0.7030517), wk = 0.0026596 k( 77) = ( -0.2460116 0.2431819 0.7030517), wk = 0.0026596 k( 78) = ( -0.2558521 0.2529091 0.7030517), wk = 0.0026596 k( 79) = ( -0.2558521 0.2529091 0.7030517), wk = 0.0026596 k( 80) = ( -0.2630329 0.2600074 0.6929548), wk = 0.0026596 k( 81) = ( -0.2702138 0.2671056 0.6828578), wk = 0.0026596 k( 82) = ( -0.2773946 0.2742038 0.6727608), wk = 0.0026596 k( 83) = ( -0.2845754 0.2813020 0.6626638), wk = 0.0026596 k( 84) = ( -0.2917562 0.2884002 0.6525669), wk = 0.0026596 k( 85) = ( -0.2989370 0.2954985 0.6424699), wk = 0.0026596 k( 86) = ( -0.3061179 0.3025967 0.6323729), wk = 0.0026596 k( 87) = ( -0.3132987 0.3096949 0.6222759), wk = 0.0026596 k( 88) = ( -0.3204795 0.3167931 0.6121789), wk = 0.0026596 k( 89) = ( -0.3276603 0.3238913 0.6020820), wk = 0.0026596 k( 90) = ( -0.3348411 0.3309896 0.5919850), wk = 0.0026596 k( 91) = ( -0.3420220 0.3380878 0.5818880), wk = 0.0026596 k( 92) = ( -0.3492028 0.3451860 0.5717910), wk = 0.0026596 k( 93) = ( -0.3563836 0.3522842 0.5616941), wk = 0.0026596 k( 94) = ( -0.3635644 0.3593825 0.5515971), wk = 0.0026596 k( 95) = ( -0.3707452 0.3664807 0.5415001), wk = 0.0026596 k( 96) = ( -0.3779261 0.3735789 0.5314031), wk = 0.0026596 k( 97) = ( -0.3779261 0.3735789 0.5314031), wk = 0.0026596 k( 98) = ( -0.3707954 0.3665302 0.5213767), wk = 0.0026596 k( 99) = ( -0.3636647 0.3594816 0.5113502), wk = 0.0026596 k( 100) = ( -0.3565340 0.3524329 0.5013237), wk = 0.0026596 k( 101) = ( -0.3494033 0.3453843 0.4912972), wk = 0.0026596 k( 102) = ( -0.3422727 0.3383356 0.4812708), wk = 0.0026596 k( 103) = ( -0.3351420 0.3312869 0.4712443), wk = 0.0026596 k( 104) = ( -0.3280113 0.3242383 0.4612178), wk = 0.0026596 k( 105) = ( -0.3208806 0.3171896 0.4511914), wk = 0.0026596 k( 106) = ( -0.3137499 0.3101410 0.4411649), wk = 0.0026596 k( 107) = ( -0.3066193 0.3030923 0.4311384), wk = 0.0026596 k( 108) = ( -0.2994886 0.2960437 0.4211119), wk = 0.0026596 k( 109) = ( -0.2923579 0.2889950 0.4110855), wk = 0.0026596 k( 110) = ( -0.2852272 0.2819463 0.4010590), wk = 0.0026596 k( 111) = ( -0.2780965 0.2748977 0.3910325), wk = 0.0026596 k( 112) = ( -0.2709659 0.2678490 0.3810060), wk = 0.0026596 k( 113) = ( -0.2638352 0.2608004 0.3709795), wk = 0.0026596 k( 114) = ( -0.2567045 0.2537517 0.3609531), wk = 0.0026596 k( 115) = ( -0.2495738 0.2467030 0.3509266), wk = 0.0026596 k( 116) = ( -0.2424431 0.2396544 0.3409001), wk = 0.0026596 k( 117) = ( -0.2353125 0.2326057 0.3308737), wk = 0.0026596 k( 118) = ( -0.2281818 0.2255571 0.3208472), wk = 0.0026596 k( 119) = ( -0.2210511 0.2185084 0.3108207), wk = 0.0026596 k( 120) = ( -0.2139204 0.2114598 0.3007942), wk = 0.0026596 k( 121) = ( -0.2067897 0.2044111 0.2907678), wk = 0.0026596 k( 122) = ( -0.1996591 0.1973624 0.2807413), wk = 0.0026596 k( 123) = ( -0.1925284 0.1903138 0.2707148), wk = 0.0026596 k( 124) = ( -0.1853977 0.1832651 0.2606883), wk = 0.0026596 k( 125) = ( -0.1782670 0.1762165 0.2506619), wk = 0.0026596 k( 126) = ( -0.1711363 0.1691678 0.2406354), wk = 0.0026596 k( 127) = ( -0.1640057 0.1621191 0.2306089), wk = 0.0026596 k( 128) = ( -0.1568750 0.1550705 0.2205824), wk = 0.0026596 k( 129) = ( -0.1497443 0.1480218 0.2105560), wk = 0.0026596 k( 130) = ( -0.1426136 0.1409732 0.2005295), wk = 0.0026596 k( 131) = ( -0.1354829 0.1339245 0.1905030), wk = 0.0026596 k( 132) = ( -0.1283523 0.1268759 0.1804765), wk = 0.0026596 k( 133) = ( -0.1212216 0.1198272 0.1704501), wk = 0.0026596 k( 134) = ( -0.1140909 0.1127785 0.1604236), wk = 0.0026596 k( 135) = ( -0.1069602 0.1057299 0.1503971), wk = 0.0026596 k( 136) = ( -0.0998295 0.0986812 0.1403706), wk = 0.0026596 k( 137) = ( -0.0926988 0.0916326 0.1303442), wk = 0.0026596 k( 138) = ( -0.0855682 0.0845839 0.1203177), wk = 0.0026596 k( 139) = ( -0.0784375 0.0775352 0.1102912), wk = 0.0026596 k( 140) = ( -0.0713068 0.0704866 0.1002647), wk = 0.0026596 k( 141) = ( -0.0641761 0.0634379 0.0902383), wk = 0.0026596 k( 142) = ( -0.0570454 0.0563893 0.0802118), wk = 0.0026596 k( 143) = ( -0.0499148 0.0493406 0.0701853), wk = 0.0026596 k( 144) = ( -0.0427841 0.0422919 0.0601588), wk = 0.0026596 k( 145) = ( -0.0356534 0.0352433 0.0501324), wk = 0.0026596 k( 146) = ( -0.0285227 0.0281946 0.0401059), wk = 0.0026596 k( 147) = ( -0.0213920 0.0211460 0.0300794), wk = 0.0026596 k( 148) = ( -0.0142614 0.0140973 0.0200529), wk = 0.0026596 k( 149) = ( -0.0071307 0.0070487 0.0100265), wk = 0.0026596 k( 150) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026596 k( 151) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026596 k( 152) = ( 0.0100000 0.0101164 -0.0000000), wk = 0.0026596 k( 153) = ( 0.0200000 0.0202327 -0.0000000), wk = 0.0026596 k( 154) = ( 0.0300000 0.0303491 -0.0000000), wk = 0.0026596 k( 155) = ( 0.0400000 0.0404655 -0.0000000), wk = 0.0026596 k( 156) = ( 0.0500000 0.0505818 -0.0000000), wk = 0.0026596 k( 157) = ( 0.0600000 0.0606982 -0.0000000), wk = 0.0026596 k( 158) = ( 0.0700000 0.0708146 -0.0000000), wk = 0.0026596 k( 159) = ( 0.0800000 0.0809309 -0.0000000), wk = 0.0026596 k( 160) = ( 0.0900000 0.0910473 -0.0000000), wk = 0.0026596 k( 161) = ( 0.1000000 0.1011637 -0.0000000), wk = 0.0026596 k( 162) = ( 0.1100000 0.1112800 -0.0000000), wk = 0.0026596 k( 163) = ( 0.1200000 0.1213964 -0.0000000), wk = 0.0026596 k( 164) = ( 0.1300000 0.1315127 -0.0000000), wk = 0.0026596 k( 165) = ( 0.1400000 0.1416291 -0.0000000), wk = 0.0026596 k( 166) = ( 0.1500000 0.1517455 -0.0000000), wk = 0.0026596 k( 167) = ( 0.1600000 0.1618618 -0.0000000), wk = 0.0026596 k( 168) = ( 0.1700000 0.1719782 -0.0000000), wk = 0.0026596 k( 169) = ( 0.1800000 0.1820946 -0.0000000), wk = 0.0026596 k( 170) = ( 0.1900000 0.1922109 0.0000000), wk = 0.0026596 k( 171) = ( 0.2000000 0.2023273 -0.0000000), wk = 0.0026596 k( 172) = ( 0.2100000 0.2124437 0.0000000), wk = 0.0026596 k( 173) = ( 0.2200000 0.2225600 -0.0000000), wk = 0.0026596 k( 174) = ( 0.2300000 0.2326764 -0.0000000), wk = 0.0026596 k( 175) = ( 0.2400000 0.2427928 -0.0000000), wk = 0.0026596 k( 176) = ( 0.2500000 0.2529091 -0.0000000), wk = 0.0026596 k( 177) = ( 0.2600000 0.2630255 -0.0000000), wk = 0.0026596 k( 178) = ( 0.2700000 0.2731419 -0.0000000), wk = 0.0026596 k( 179) = ( 0.2800000 0.2832582 -0.0000000), wk = 0.0026596 k( 180) = ( 0.2900000 0.2933746 -0.0000000), wk = 0.0026596 k( 181) = ( 0.3000000 0.3034910 -0.0000000), wk = 0.0026596 k( 182) = ( 0.3100000 0.3136073 -0.0000000), wk = 0.0026596 k( 183) = ( 0.3200000 0.3237237 -0.0000000), wk = 0.0026596 k( 184) = ( 0.3300000 0.3338401 -0.0000000), wk = 0.0026596 k( 185) = ( 0.3400000 0.3439564 -0.0000000), wk = 0.0026596 k( 186) = ( 0.3500000 0.3540728 -0.0000000), wk = 0.0026596 k( 187) = ( 0.3600000 0.3641892 -0.0000000), wk = 0.0026596 k( 188) = ( 0.3700000 0.3743055 -0.0000000), wk = 0.0026596 k( 189) = ( 0.3800000 0.3844219 0.0000000), wk = 0.0026596 k( 190) = ( 0.3900000 0.3945382 0.0000000), wk = 0.0026596 k( 191) = ( 0.4000000 0.4046546 -0.0000000), wk = 0.0026596 k( 192) = ( 0.4100000 0.4147710 0.0000000), wk = 0.0026596 k( 193) = ( 0.4200000 0.4248873 0.0000000), wk = 0.0026596 k( 194) = ( 0.4300000 0.4350037 -0.0000000), wk = 0.0026596 k( 195) = ( 0.4400000 0.4451201 -0.0000000), wk = 0.0026596 k( 196) = ( 0.4500000 0.4552364 -0.0000000), wk = 0.0026596 k( 197) = ( 0.4600000 0.4653528 -0.0000000), wk = 0.0026596 k( 198) = ( 0.4700000 0.4754692 -0.0000000), wk = 0.0026596 k( 199) = ( 0.4800000 0.4855855 -0.0000000), wk = 0.0026596 k( 200) = ( 0.4900000 0.4957019 -0.0000000), wk = 0.0026596 k( 201) = ( 0.5000000 0.5058183 -0.0000000), wk = 0.0026596 k( 202) = ( 0.5000000 0.5058183 -0.0000000), wk = 0.0026596 k( 203) = ( 0.4928192 0.5129165 0.0100970), wk = 0.0026596 k( 204) = ( 0.4856384 0.5200147 0.0201940), wk = 0.0026596 k( 205) = ( 0.4784575 0.5271129 0.0302909), wk = 0.0026596 k( 206) = ( 0.4712767 0.5342112 0.0403879), wk = 0.0026596 k( 207) = ( 0.4640959 0.5413094 0.0504849), wk = 0.0026596 k( 208) = ( 0.4569151 0.5484076 0.0605819), wk = 0.0026596 k( 209) = ( 0.4497343 0.5555058 0.0706788), wk = 0.0026596 k( 210) = ( 0.4425534 0.5626040 0.0807758), wk = 0.0026596 k( 211) = ( 0.4353726 0.5697023 0.0908728), wk = 0.0026596 k( 212) = ( 0.4281918 0.5768005 0.1009698), wk = 0.0026596 k( 213) = ( 0.4210110 0.5838987 0.1110667), wk = 0.0026596 k( 214) = ( 0.4138302 0.5909969 0.1211637), wk = 0.0026596 k( 215) = ( 0.4066493 0.5980951 0.1312607), wk = 0.0026596 k( 216) = ( 0.3994685 0.6051934 0.1413577), wk = 0.0026596 k( 217) = ( 0.3922877 0.6122916 0.1514546), wk = 0.0026596 k( 218) = ( 0.3851069 0.6193898 0.1615516), wk = 0.0026596 k( 219) = ( 0.3779261 0.6264880 0.1716486), wk = 0.0026596 k( 220) = ( 0.3779261 0.6264880 0.1716486), wk = 0.0026596 k( 221) = ( 0.3657349 0.6224088 0.1774511), wk = 0.0026596 k( 222) = ( 0.3535437 0.6183297 0.1832536), wk = 0.0026596 k( 223) = ( 0.3413526 0.6142505 0.1890561), wk = 0.0026596 k( 224) = ( 0.3291614 0.6101713 0.1948586), wk = 0.0026596 k( 225) = ( 0.3169702 0.6060921 0.2006611), wk = 0.0026596 k( 226) = ( 0.3047791 0.6020130 0.2064635), wk = 0.0026596 k( 227) = ( 0.2925879 0.5979338 0.2122660), wk = 0.0026596 k( 228) = ( 0.2803967 0.5938546 0.2180685), wk = 0.0026596 k( 229) = ( 0.2682056 0.5897754 0.2238710), wk = 0.0026596 k( 230) = ( 0.2560144 0.5856962 0.2296735), wk = 0.0026596 k( 231) = ( 0.2438233 0.5816171 0.2354760), wk = 0.0026596 k( 232) = ( 0.2316321 0.5775379 0.2412785), wk = 0.0026596 k( 233) = ( 0.2194409 0.5734587 0.2470810), wk = 0.0026596 k( 234) = ( 0.2072498 0.5693795 0.2528835), wk = 0.0026596 k( 235) = ( 0.1950586 0.5653003 0.2586860), wk = 0.0026596 k( 236) = ( 0.1828674 0.5612212 0.2644885), wk = 0.0026596 k( 237) = ( 0.1706763 0.5571420 0.2702910), wk = 0.0026596 k( 238) = ( 0.1584851 0.5530628 0.2760935), wk = 0.0026596 k( 239) = ( 0.1462940 0.5489836 0.2818960), wk = 0.0026596 k( 240) = ( 0.1341028 0.5449044 0.2876984), wk = 0.0026596 k( 241) = ( 0.1219116 0.5408253 0.2935009), wk = 0.0026596 k( 242) = ( 0.1097205 0.5367461 0.2993034), wk = 0.0026596 k( 243) = ( 0.0975293 0.5326669 0.3051059), wk = 0.0026596 k( 244) = ( 0.0853381 0.5285877 0.3109084), wk = 0.0026596 k( 245) = ( 0.0731470 0.5245085 0.3167109), wk = 0.0026596 k( 246) = ( 0.0609558 0.5204294 0.3225134), wk = 0.0026596 k( 247) = ( 0.0487646 0.5163502 0.3283159), wk = 0.0026596 k( 248) = ( 0.0365735 0.5122710 0.3341184), wk = 0.0026596 k( 249) = ( 0.0243823 0.5081918 0.3399209), wk = 0.0026596 k( 250) = ( 0.0121912 0.5041126 0.3457234), wk = 0.0026596 k( 251) = ( 0.0000000 0.5000335 0.3515259), wk = 0.0026596 k( 252) = ( 0.0000000 0.5000335 0.3515259), wk = 0.0026596 k( 253) = ( 0.0071429 0.4929728 0.3615695), wk = 0.0026596 k( 254) = ( 0.0142857 0.4859121 0.3716131), wk = 0.0026596 k( 255) = ( 0.0214286 0.4788514 0.3816567), wk = 0.0026596 k( 256) = ( 0.0285714 0.4717907 0.3917003), wk = 0.0026596 k( 257) = ( 0.0357143 0.4647300 0.4017439), wk = 0.0026596 k( 258) = ( 0.0428571 0.4576693 0.4117874), wk = 0.0026596 k( 259) = ( 0.0500000 0.4506086 0.4218310), wk = 0.0026596 k( 260) = ( 0.0571429 0.4435479 0.4318746), wk = 0.0026596 k( 261) = ( 0.0642857 0.4364872 0.4419182), wk = 0.0026596 k( 262) = ( 0.0714286 0.4294265 0.4519618), wk = 0.0026596 k( 263) = ( 0.0785714 0.4223658 0.4620054), wk = 0.0026596 k( 264) = ( 0.0857143 0.4153051 0.4720490), wk = 0.0026596 k( 265) = ( 0.0928571 0.4082444 0.4820926), wk = 0.0026596 k( 266) = ( 0.1000000 0.4011837 0.4921362), wk = 0.0026596 k( 267) = ( 0.1071429 0.3941230 0.5021798), wk = 0.0026596 k( 268) = ( 0.1142857 0.3870623 0.5122234), wk = 0.0026596 k( 269) = ( 0.1214286 0.3800016 0.5222670), wk = 0.0026596 k( 270) = ( 0.1285714 0.3729409 0.5323106), wk = 0.0026596 k( 271) = ( 0.1357143 0.3658803 0.5423542), wk = 0.0026596 k( 272) = ( 0.1428571 0.3588196 0.5523978), wk = 0.0026596 k( 273) = ( 0.1500000 0.3517589 0.5624414), wk = 0.0026596 k( 274) = ( 0.1571429 0.3446982 0.5724850), wk = 0.0026596 k( 275) = ( 0.1642857 0.3376375 0.5825286), wk = 0.0026596 k( 276) = ( 0.1714286 0.3305768 0.5925722), wk = 0.0026596 k( 277) = ( 0.1785714 0.3235161 0.6026158), wk = 0.0026596 k( 278) = ( 0.1857143 0.3164554 0.6126594), wk = 0.0026596 k( 279) = ( 0.1928571 0.3093947 0.6227030), wk = 0.0026596 k( 280) = ( 0.2000000 0.3023340 0.6327466), wk = 0.0026596 k( 281) = ( 0.2071429 0.2952733 0.6427902), wk = 0.0026596 k( 282) = ( 0.2142857 0.2882126 0.6528337), wk = 0.0026596 k( 283) = ( 0.2214286 0.2811519 0.6628773), wk = 0.0026596 k( 284) = ( 0.2285714 0.2740912 0.6729209), wk = 0.0026596 k( 285) = ( 0.2357143 0.2670305 0.6829645), wk = 0.0026596 k( 286) = ( 0.2428571 0.2599698 0.6930081), wk = 0.0026596 k( 287) = ( 0.2500000 0.2529091 0.7030517), wk = 0.0026596 k( 288) = ( 0.2500000 0.2529091 0.7030517), wk = 0.0026596 k( 289) = ( 0.2569444 0.2599344 0.6930585), wk = 0.0026596 k( 290) = ( 0.2638889 0.2669596 0.6830654), wk = 0.0026596 k( 291) = ( 0.2708333 0.2739849 0.6730722), wk = 0.0026596 k( 292) = ( 0.2777778 0.2810102 0.6630790), wk = 0.0026596 k( 293) = ( 0.2847222 0.2880354 0.6530858), wk = 0.0026596 k( 294) = ( 0.2916667 0.2950607 0.6430926), wk = 0.0026596 k( 295) = ( 0.2986111 0.3020859 0.6330995), wk = 0.0026596 k( 296) = ( 0.3055556 0.3091112 0.6231063), wk = 0.0026596 k( 297) = ( 0.3125000 0.3161364 0.6131131), wk = 0.0026596 k( 298) = ( 0.3194444 0.3231617 0.6031199), wk = 0.0026596 k( 299) = ( 0.3263889 0.3301869 0.5931267), wk = 0.0026596 k( 300) = ( 0.3333333 0.3372122 0.5831335), wk = 0.0026596 k( 301) = ( 0.3402778 0.3442374 0.5731404), wk = 0.0026596 k( 302) = ( 0.3472222 0.3512627 0.5631472), wk = 0.0026596 k( 303) = ( 0.3541667 0.3582879 0.5531540), wk = 0.0026596 k( 304) = ( 0.3611111 0.3653132 0.5431608), wk = 0.0026596 k( 305) = ( 0.3680556 0.3723385 0.5331676), wk = 0.0026596 k( 306) = ( 0.3750000 0.3793637 0.5231745), wk = 0.0026596 k( 307) = ( 0.3819444 0.3863889 0.5131813), wk = 0.0026596 k( 308) = ( 0.3888889 0.3934142 0.5031881), wk = 0.0026596 k( 309) = ( 0.3958333 0.4004395 0.4931949), wk = 0.0026596 k( 310) = ( 0.4027778 0.4074647 0.4832017), wk = 0.0026596 k( 311) = ( 0.4097222 0.4144900 0.4732085), wk = 0.0026596 k( 312) = ( 0.4166667 0.4215152 0.4632154), wk = 0.0026596 k( 313) = ( 0.4236111 0.4285405 0.4532222), wk = 0.0026596 k( 314) = ( 0.4305556 0.4355657 0.4432290), wk = 0.0026596 k( 315) = ( 0.4375000 0.4425910 0.4332358), wk = 0.0026596 k( 316) = ( 0.4444444 0.4496162 0.4232426), wk = 0.0026596 k( 317) = ( 0.4513889 0.4566415 0.4132494), wk = 0.0026596 k( 318) = ( 0.4583333 0.4636667 0.4032563), wk = 0.0026596 k( 319) = ( 0.4652778 0.4706920 0.3932631), wk = 0.0026596 k( 320) = ( 0.4722222 0.4777173 0.3832699), wk = 0.0026596 k( 321) = ( 0.4791667 0.4847425 0.3732767), wk = 0.0026596 k( 322) = ( 0.4861111 0.4917678 0.3632835), wk = 0.0026596 k( 323) = ( 0.4930556 0.4987930 0.3532904), wk = 0.0026596 k( 324) = ( 0.5000000 0.5058183 0.3432972), wk = 0.0026596 k( 325) = ( 0.5000000 0.5058183 0.3432972), wk = 0.0026596 k( 326) = ( 0.5000000 0.5058183 0.3295653), wk = 0.0026596 k( 327) = ( 0.5000000 0.5058183 0.3158334), wk = 0.0026596 k( 328) = ( 0.5000000 0.5058183 0.3021015), wk = 0.0026596 k( 329) = ( 0.5000000 0.5058183 0.2883696), wk = 0.0026596 k( 330) = ( 0.5000000 0.5058183 0.2746377), wk = 0.0026596 k( 331) = ( 0.5000000 0.5058183 0.2609059), wk = 0.0026596 k( 332) = ( 0.5000000 0.5058183 0.2471740), wk = 0.0026596 k( 333) = ( 0.5000000 0.5058183 0.2334421), wk = 0.0026596 k( 334) = ( 0.5000000 0.5058183 0.2197102), wk = 0.0026596 k( 335) = ( 0.5000000 0.5058183 0.2059783), wk = 0.0026596 k( 336) = ( 0.5000000 0.5058183 0.1922464), wk = 0.0026596 k( 337) = ( 0.5000000 0.5058183 0.1785145), wk = 0.0026596 k( 338) = ( 0.5000000 0.5058183 0.1647826), wk = 0.0026596 k( 339) = ( 0.5000000 0.5058183 0.1510508), wk = 0.0026596 k( 340) = ( 0.5000000 0.5058183 0.1373189), wk = 0.0026596 k( 341) = ( 0.5000000 0.5058183 0.1235870), wk = 0.0026596 k( 342) = ( 0.5000000 0.5058183 0.1098551), wk = 0.0026596 k( 343) = ( 0.5000000 0.5058183 0.0961232), wk = 0.0026596 k( 344) = ( 0.5000000 0.5058183 0.0823913), wk = 0.0026596 k( 345) = ( 0.5000000 0.5058183 0.0686594), wk = 0.0026596 k( 346) = ( 0.5000000 0.5058183 0.0549275), wk = 0.0026596 k( 347) = ( 0.5000000 0.5058183 0.0411957), wk = 0.0026596 k( 348) = ( 0.5000000 0.5058183 0.0274638), wk = 0.0026596 k( 349) = ( 0.5000000 0.5058183 0.0137319), wk = 0.0026596 k( 350) = ( 0.5000000 0.5058183 -0.0000000), wk = 0.0026596 k( 351) = ( 0.0000000 0.0000000 0.7030517), wk = 0.0026596 k( 352) = ( 0.0100000 0.0101164 0.7030517), wk = 0.0026596 k( 353) = ( 0.0200000 0.0202327 0.7030517), wk = 0.0026596 k( 354) = ( 0.0300000 0.0303491 0.7030517), wk = 0.0026596 k( 355) = ( 0.0400000 0.0404655 0.7030517), wk = 0.0026596 k( 356) = ( 0.0500000 0.0505818 0.7030517), wk = 0.0026596 k( 357) = ( 0.0600000 0.0606982 0.7030517), wk = 0.0026596 k( 358) = ( 0.0700000 0.0708146 0.7030517), wk = 0.0026596 k( 359) = ( 0.0800000 0.0809309 0.7030517), wk = 0.0026596 k( 360) = ( 0.0900000 0.0910473 0.7030517), wk = 0.0026596 k( 361) = ( 0.1000000 0.1011637 0.7030517), wk = 0.0026596 k( 362) = ( 0.1100000 0.1112800 0.7030517), wk = 0.0026596 k( 363) = ( 0.1200000 0.1213964 0.7030517), wk = 0.0026596 k( 364) = ( 0.1300000 0.1315127 0.7030517), wk = 0.0026596 k( 365) = ( 0.1400000 0.1416291 0.7030517), wk = 0.0026596 k( 366) = ( 0.1500000 0.1517455 0.7030517), wk = 0.0026596 k( 367) = ( 0.1600000 0.1618618 0.7030517), wk = 0.0026596 k( 368) = ( 0.1700000 0.1719782 0.7030517), wk = 0.0026596 k( 369) = ( 0.1800000 0.1820946 0.7030517), wk = 0.0026596 k( 370) = ( 0.1900000 0.1922109 0.7030517), wk = 0.0026596 k( 371) = ( 0.2000000 0.2023273 0.7030517), wk = 0.0026596 k( 372) = ( 0.2100000 0.2124437 0.7030517), wk = 0.0026596 k( 373) = ( 0.2200000 0.2225600 0.7030517), wk = 0.0026596 k( 374) = ( 0.2300000 0.2326764 0.7030517), wk = 0.0026596 k( 375) = ( 0.2400000 0.2427928 0.7030517), wk = 0.0026596 k( 376) = ( 0.2500000 0.2529091 0.7030517), wk = 0.0026596 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026596 k( 2) = ( 0.0000000 0.0000000 0.0100000), wk = 0.0026596 k( 3) = ( 0.0000000 0.0000000 0.0200000), wk = 0.0026596 k( 4) = ( 0.0000000 0.0000000 0.0300000), wk = 0.0026596 k( 5) = ( 0.0000000 0.0000000 0.0400000), wk = 0.0026596 k( 6) = ( 0.0000000 0.0000000 0.0500000), wk = 0.0026596 k( 7) = ( 0.0000000 0.0000000 0.0600000), wk = 0.0026596 k( 8) = ( 0.0000000 0.0000000 0.0700000), wk = 0.0026596 k( 9) = ( 0.0000000 0.0000000 0.0800000), wk = 0.0026596 k( 10) = ( 0.0000000 0.0000000 0.0900000), wk = 0.0026596 k( 11) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0026596 k( 12) = ( 0.0000000 0.0000000 0.1100000), wk = 0.0026596 k( 13) = ( 0.0000000 0.0000000 0.1200000), wk = 0.0026596 k( 14) = ( 0.0000000 0.0000000 0.1300000), wk = 0.0026596 k( 15) = ( 0.0000000 0.0000000 0.1400000), wk = 0.0026596 k( 16) = ( 0.0000000 0.0000000 0.1500000), wk = 0.0026596 k( 17) = ( 0.0000000 0.0000000 0.1600000), wk = 0.0026596 k( 18) = ( 0.0000000 0.0000000 0.1700000), wk = 0.0026596 k( 19) = ( 0.0000000 0.0000000 0.1800000), wk = 0.0026596 k( 20) = ( 0.0000000 0.0000000 0.1900000), wk = 0.0026596 k( 21) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0026596 k( 22) = ( 0.0000000 0.0000000 0.2100000), wk = 0.0026596 k( 23) = ( 0.0000000 0.0000000 0.2200000), wk = 0.0026596 k( 24) = ( 0.0000000 0.0000000 0.2300000), wk = 0.0026596 k( 25) = ( 0.0000000 0.0000000 0.2400000), wk = 0.0026596 k( 26) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0026596 k( 27) = ( 0.0000000 0.0000000 0.2600000), wk = 0.0026596 k( 28) = ( 0.0000000 0.0000000 0.2700000), wk = 0.0026596 k( 29) = ( 0.0000000 0.0000000 0.2800000), wk = 0.0026596 k( 30) = ( 0.0000000 0.0000000 0.2900000), wk = 0.0026596 k( 31) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0026596 k( 32) = ( 0.0000000 0.0000000 0.3100000), wk = 0.0026596 k( 33) = ( 0.0000000 0.0000000 0.3200000), wk = 0.0026596 k( 34) = ( 0.0000000 0.0000000 0.3300000), wk = 0.0026596 k( 35) = ( 0.0000000 0.0000000 0.3400000), wk = 0.0026596 k( 36) = ( 0.0000000 0.0000000 0.3500000), wk = 0.0026596 k( 37) = ( 0.0000000 0.0000000 0.3600000), wk = 0.0026596 k( 38) = ( 0.0000000 0.0000000 0.3700000), wk = 0.0026596 k( 39) = ( 0.0000000 0.0000000 0.3800000), wk = 0.0026596 k( 40) = ( 0.0000000 0.0000000 0.3900000), wk = 0.0026596 k( 41) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0026596 k( 42) = ( 0.0000000 0.0000000 0.4100000), wk = 0.0026596 k( 43) = ( 0.0000000 0.0000000 0.4200000), wk = 0.0026596 k( 44) = ( 0.0000000 0.0000000 0.4300000), wk = 0.0026596 k( 45) = ( 0.0000000 0.0000000 0.4400000), wk = 0.0026596 k( 46) = ( 0.0000000 0.0000000 0.4500000), wk = 0.0026596 k( 47) = ( 0.0000000 0.0000000 0.4600000), wk = 0.0026596 k( 48) = ( 0.0000000 0.0000000 0.4700000), wk = 0.0026596 k( 49) = ( 0.0000000 0.0000000 0.4800000), wk = 0.0026596 k( 50) = ( 0.0000000 0.0000000 0.4900000), wk = 0.0026596 k( 51) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0026596 k( 52) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0026596 k( 53) = ( -0.0098405 0.0098405 0.5000000), wk = 0.0026596 k( 54) = ( -0.0196809 0.0196809 0.5000000), wk = 0.0026596 k( 55) = ( -0.0295214 0.0295214 0.5000000), wk = 0.0026596 k( 56) = ( -0.0393619 0.0393619 0.5000000), wk = 0.0026596 k( 57) = ( -0.0492023 0.0492023 0.5000000), wk = 0.0026596 k( 58) = ( -0.0590428 0.0590428 0.5000000), wk = 0.0026596 k( 59) = ( -0.0688833 0.0688833 0.5000000), wk = 0.0026596 k( 60) = ( -0.0787237 0.0787237 0.5000000), wk = 0.0026596 k( 61) = ( -0.0885642 0.0885642 0.5000000), wk = 0.0026596 k( 62) = ( -0.0984047 0.0984047 0.5000000), wk = 0.0026596 k( 63) = ( -0.1082451 0.1082451 0.5000000), wk = 0.0026596 k( 64) = ( -0.1180856 0.1180856 0.5000000), wk = 0.0026596 k( 65) = ( -0.1279261 0.1279261 0.5000000), wk = 0.0026596 k( 66) = ( -0.1377665 0.1377665 0.5000000), wk = 0.0026596 k( 67) = ( -0.1476070 0.1476070 0.5000000), wk = 0.0026596 k( 68) = ( -0.1574475 0.1574475 0.5000000), wk = 0.0026596 k( 69) = ( -0.1672879 0.1672879 0.5000000), wk = 0.0026596 k( 70) = ( -0.1771284 0.1771284 0.5000000), wk = 0.0026596 k( 71) = ( -0.1869689 0.1869689 0.5000000), wk = 0.0026596 k( 72) = ( -0.1968093 0.1968093 0.5000000), wk = 0.0026596 k( 73) = ( -0.2066498 0.2066498 0.5000000), wk = 0.0026596 k( 74) = ( -0.2164902 0.2164902 0.5000000), wk = 0.0026596 k( 75) = ( -0.2263307 0.2263307 0.5000000), wk = 0.0026596 k( 76) = ( -0.2361712 0.2361712 0.5000000), wk = 0.0026596 k( 77) = ( -0.2460116 0.2460117 0.5000000), wk = 0.0026596 k( 78) = ( -0.2558521 0.2558521 0.5000000), wk = 0.0026596 k( 79) = ( -0.2558521 0.2558521 0.5000000), wk = 0.0026596 k( 80) = ( -0.2630329 0.2630329 0.4928192), wk = 0.0026596 k( 81) = ( -0.2702138 0.2702138 0.4856384), wk = 0.0026596 k( 82) = ( -0.2773946 0.2773946 0.4784575), wk = 0.0026596 k( 83) = ( -0.2845754 0.2845754 0.4712767), wk = 0.0026596 k( 84) = ( -0.2917562 0.2917562 0.4640959), wk = 0.0026596 k( 85) = ( -0.2989370 0.2989370 0.4569151), wk = 0.0026596 k( 86) = ( -0.3061179 0.3061179 0.4497343), wk = 0.0026596 k( 87) = ( -0.3132987 0.3132987 0.4425534), wk = 0.0026596 k( 88) = ( -0.3204795 0.3204795 0.4353726), wk = 0.0026596 k( 89) = ( -0.3276603 0.3276603 0.4281918), wk = 0.0026596 k( 90) = ( -0.3348411 0.3348411 0.4210110), wk = 0.0026596 k( 91) = ( -0.3420220 0.3420220 0.4138302), wk = 0.0026596 k( 92) = ( -0.3492028 0.3492028 0.4066493), wk = 0.0026596 k( 93) = ( -0.3563836 0.3563836 0.3994685), wk = 0.0026596 k( 94) = ( -0.3635644 0.3635644 0.3922877), wk = 0.0026596 k( 95) = ( -0.3707452 0.3707452 0.3851069), wk = 0.0026596 k( 96) = ( -0.3779261 0.3779261 0.3779261), wk = 0.0026596 k( 97) = ( -0.3779261 0.3779261 0.3779261), wk = 0.0026596 k( 98) = ( -0.3707954 0.3707954 0.3707954), wk = 0.0026596 k( 99) = ( -0.3636647 0.3636647 0.3636647), wk = 0.0026596 k( 100) = ( -0.3565340 0.3565340 0.3565340), wk = 0.0026596 k( 101) = ( -0.3494033 0.3494033 0.3494033), wk = 0.0026596 k( 102) = ( -0.3422727 0.3422727 0.3422727), wk = 0.0026596 k( 103) = ( -0.3351420 0.3351420 0.3351420), wk = 0.0026596 k( 104) = ( -0.3280113 0.3280113 0.3280113), wk = 0.0026596 k( 105) = ( -0.3208806 0.3208806 0.3208806), wk = 0.0026596 k( 106) = ( -0.3137499 0.3137499 0.3137499), wk = 0.0026596 k( 107) = ( -0.3066193 0.3066193 0.3066193), wk = 0.0026596 k( 108) = ( -0.2994886 0.2994886 0.2994886), wk = 0.0026596 k( 109) = ( -0.2923579 0.2923579 0.2923579), wk = 0.0026596 k( 110) = ( -0.2852272 0.2852272 0.2852272), wk = 0.0026596 k( 111) = ( -0.2780965 0.2780965 0.2780965), wk = 0.0026596 k( 112) = ( -0.2709659 0.2709658 0.2709659), wk = 0.0026596 k( 113) = ( -0.2638352 0.2638352 0.2638352), wk = 0.0026596 k( 114) = ( -0.2567045 0.2567045 0.2567045), wk = 0.0026596 k( 115) = ( -0.2495738 0.2495738 0.2495738), wk = 0.0026596 k( 116) = ( -0.2424431 0.2424431 0.2424431), wk = 0.0026596 k( 117) = ( -0.2353125 0.2353125 0.2353125), wk = 0.0026596 k( 118) = ( -0.2281818 0.2281818 0.2281818), wk = 0.0026596 k( 119) = ( -0.2210511 0.2210511 0.2210511), wk = 0.0026596 k( 120) = ( -0.2139204 0.2139204 0.2139204), wk = 0.0026596 k( 121) = ( -0.2067897 0.2067897 0.2067897), wk = 0.0026596 k( 122) = ( -0.1996591 0.1996591 0.1996591), wk = 0.0026596 k( 123) = ( -0.1925284 0.1925284 0.1925284), wk = 0.0026596 k( 124) = ( -0.1853977 0.1853977 0.1853977), wk = 0.0026596 k( 125) = ( -0.1782670 0.1782670 0.1782670), wk = 0.0026596 k( 126) = ( -0.1711363 0.1711363 0.1711363), wk = 0.0026596 k( 127) = ( -0.1640057 0.1640057 0.1640057), wk = 0.0026596 k( 128) = ( -0.1568750 0.1568750 0.1568750), wk = 0.0026596 k( 129) = ( -0.1497443 0.1497443 0.1497443), wk = 0.0026596 k( 130) = ( -0.1426136 0.1426136 0.1426136), wk = 0.0026596 k( 131) = ( -0.1354829 0.1354829 0.1354829), wk = 0.0026596 k( 132) = ( -0.1283523 0.1283523 0.1283523), wk = 0.0026596 k( 133) = ( -0.1212216 0.1212216 0.1212216), wk = 0.0026596 k( 134) = ( -0.1140909 0.1140909 0.1140909), wk = 0.0026596 k( 135) = ( -0.1069602 0.1069602 0.1069602), wk = 0.0026596 k( 136) = ( -0.0998295 0.0998295 0.0998295), wk = 0.0026596 k( 137) = ( -0.0926988 0.0926988 0.0926988), wk = 0.0026596 k( 138) = ( -0.0855682 0.0855682 0.0855682), wk = 0.0026596 k( 139) = ( -0.0784375 0.0784375 0.0784375), wk = 0.0026596 k( 140) = ( -0.0713068 0.0713068 0.0713068), wk = 0.0026596 k( 141) = ( -0.0641761 0.0641761 0.0641761), wk = 0.0026596 k( 142) = ( -0.0570454 0.0570454 0.0570454), wk = 0.0026596 k( 143) = ( -0.0499148 0.0499148 0.0499148), wk = 0.0026596 k( 144) = ( -0.0427841 0.0427841 0.0427841), wk = 0.0026596 k( 145) = ( -0.0356534 0.0356534 0.0356534), wk = 0.0026596 k( 146) = ( -0.0285227 0.0285227 0.0285227), wk = 0.0026596 k( 147) = ( -0.0213920 0.0213920 0.0213920), wk = 0.0026596 k( 148) = ( -0.0142614 0.0142614 0.0142614), wk = 0.0026596 k( 149) = ( -0.0071307 0.0071307 0.0071307), wk = 0.0026596 k( 150) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026596 k( 151) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026596 k( 152) = ( 0.0100000 0.0100000 -0.0100000), wk = 0.0026596 k( 153) = ( 0.0200000 0.0200000 -0.0200000), wk = 0.0026596 k( 154) = ( 0.0300000 0.0300000 -0.0300000), wk = 0.0026596 k( 155) = ( 0.0400000 0.0400000 -0.0400000), wk = 0.0026596 k( 156) = ( 0.0500000 0.0500000 -0.0500000), wk = 0.0026596 k( 157) = ( 0.0600000 0.0600000 -0.0600000), wk = 0.0026596 k( 158) = ( 0.0700000 0.0700000 -0.0700000), wk = 0.0026596 k( 159) = ( 0.0800000 0.0800000 -0.0800000), wk = 0.0026596 k( 160) = ( 0.0900000 0.0900000 -0.0900000), wk = 0.0026596 k( 161) = ( 0.1000000 0.1000000 -0.1000000), wk = 0.0026596 k( 162) = ( 0.1100000 0.1100000 -0.1100000), wk = 0.0026596 k( 163) = ( 0.1200000 0.1200000 -0.1200000), wk = 0.0026596 k( 164) = ( 0.1300000 0.1300000 -0.1300000), wk = 0.0026596 k( 165) = ( 0.1400000 0.1400000 -0.1400000), wk = 0.0026596 k( 166) = ( 0.1500000 0.1500000 -0.1500000), wk = 0.0026596 k( 167) = ( 0.1600000 0.1600000 -0.1600000), wk = 0.0026596 k( 168) = ( 0.1700000 0.1700000 -0.1700000), wk = 0.0026596 k( 169) = ( 0.1800000 0.1800000 -0.1800000), wk = 0.0026596 k( 170) = ( 0.1900000 0.1900000 -0.1900000), wk = 0.0026596 k( 171) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0026596 k( 172) = ( 0.2100000 0.2100000 -0.2100000), wk = 0.0026596 k( 173) = ( 0.2200000 0.2200000 -0.2200000), wk = 0.0026596 k( 174) = ( 0.2300000 0.2300000 -0.2300000), wk = 0.0026596 k( 175) = ( 0.2400000 0.2400000 -0.2400000), wk = 0.0026596 k( 176) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0026596 k( 177) = ( 0.2600000 0.2600000 -0.2600000), wk = 0.0026596 k( 178) = ( 0.2700000 0.2700000 -0.2700000), wk = 0.0026596 k( 179) = ( 0.2800000 0.2800000 -0.2800000), wk = 0.0026596 k( 180) = ( 0.2900000 0.2900000 -0.2900000), wk = 0.0026596 k( 181) = ( 0.3000000 0.3000000 -0.3000000), wk = 0.0026596 k( 182) = ( 0.3100000 0.3100000 -0.3100000), wk = 0.0026596 k( 183) = ( 0.3200000 0.3200000 -0.3200000), wk = 0.0026596 k( 184) = ( 0.3300000 0.3300000 -0.3300000), wk = 0.0026596 k( 185) = ( 0.3400000 0.3400000 -0.3400000), wk = 0.0026596 k( 186) = ( 0.3500000 0.3500000 -0.3500000), wk = 0.0026596 k( 187) = ( 0.3600000 0.3600000 -0.3600000), wk = 0.0026596 k( 188) = ( 0.3700000 0.3700000 -0.3700000), wk = 0.0026596 k( 189) = ( 0.3800000 0.3800000 -0.3800000), wk = 0.0026596 k( 190) = ( 0.3900000 0.3900000 -0.3900000), wk = 0.0026596 k( 191) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0026596 k( 192) = ( 0.4100000 0.4100000 -0.4100000), wk = 0.0026596 k( 193) = ( 0.4200000 0.4200000 -0.4200000), wk = 0.0026596 k( 194) = ( 0.4300000 0.4300000 -0.4300000), wk = 0.0026596 k( 195) = ( 0.4400000 0.4400000 -0.4400000), wk = 0.0026596 k( 196) = ( 0.4500000 0.4500000 -0.4500000), wk = 0.0026596 k( 197) = ( 0.4600000 0.4600000 -0.4600000), wk = 0.0026596 k( 198) = ( 0.4700000 0.4700000 -0.4700000), wk = 0.0026596 k( 199) = ( 0.4800000 0.4800000 -0.4800000), wk = 0.0026596 k( 200) = ( 0.4900000 0.4900000 -0.4900000), wk = 0.0026596 k( 201) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0026596 k( 202) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0026596 k( 203) = ( 0.4928192 0.5071808 -0.4928192), wk = 0.0026596 k( 204) = ( 0.4856384 0.5143616 -0.4856384), wk = 0.0026596 k( 205) = ( 0.4784575 0.5215425 -0.4784575), wk = 0.0026596 k( 206) = ( 0.4712767 0.5287233 -0.4712767), wk = 0.0026596 k( 207) = ( 0.4640959 0.5359041 -0.4640959), wk = 0.0026596 k( 208) = ( 0.4569151 0.5430849 -0.4569151), wk = 0.0026596 k( 209) = ( 0.4497343 0.5502657 -0.4497343), wk = 0.0026596 k( 210) = ( 0.4425534 0.5574466 -0.4425534), wk = 0.0026596 k( 211) = ( 0.4353726 0.5646274 -0.4353726), wk = 0.0026596 k( 212) = ( 0.4281918 0.5718082 -0.4281918), wk = 0.0026596 k( 213) = ( 0.4210110 0.5789890 -0.4210110), wk = 0.0026596 k( 214) = ( 0.4138302 0.5861698 -0.4138302), wk = 0.0026596 k( 215) = ( 0.4066493 0.5933507 -0.4066493), wk = 0.0026596 k( 216) = ( 0.3994685 0.6005315 -0.3994685), wk = 0.0026596 k( 217) = ( 0.3922877 0.6077123 -0.3922877), wk = 0.0026596 k( 218) = ( 0.3851069 0.6148931 -0.3851069), wk = 0.0026596 k( 219) = ( 0.3779261 0.6220739 -0.3779261), wk = 0.0026596 k( 220) = ( 0.3779261 0.6220739 -0.3779261), wk = 0.0026596 k( 221) = ( 0.3657349 0.6181361 -0.3657349), wk = 0.0026596 k( 222) = ( 0.3535437 0.6141982 -0.3535437), wk = 0.0026596 k( 223) = ( 0.3413526 0.6102603 -0.3413526), wk = 0.0026596 k( 224) = ( 0.3291614 0.6063225 -0.3291614), wk = 0.0026596 k( 225) = ( 0.3169702 0.6023846 -0.3169702), wk = 0.0026596 k( 226) = ( 0.3047791 0.5984467 -0.3047791), wk = 0.0026596 k( 227) = ( 0.2925879 0.5945089 -0.2925879), wk = 0.0026596 k( 228) = ( 0.2803967 0.5905710 -0.2803967), wk = 0.0026596 k( 229) = ( 0.2682056 0.5866331 -0.2682056), wk = 0.0026596 k( 230) = ( 0.2560144 0.5826952 -0.2560144), wk = 0.0026596 k( 231) = ( 0.2438233 0.5787574 -0.2438233), wk = 0.0026596 k( 232) = ( 0.2316321 0.5748195 -0.2316321), wk = 0.0026596 k( 233) = ( 0.2194409 0.5708816 -0.2194409), wk = 0.0026596 k( 234) = ( 0.2072498 0.5669438 -0.2072498), wk = 0.0026596 k( 235) = ( 0.1950586 0.5630059 -0.1950586), wk = 0.0026596 k( 236) = ( 0.1828674 0.5590680 -0.1828675), wk = 0.0026596 k( 237) = ( 0.1706763 0.5551302 -0.1706763), wk = 0.0026596 k( 238) = ( 0.1584851 0.5511923 -0.1584851), wk = 0.0026596 k( 239) = ( 0.1462940 0.5472544 -0.1462940), wk = 0.0026596 k( 240) = ( 0.1341028 0.5433166 -0.1341028), wk = 0.0026596 k( 241) = ( 0.1219116 0.5393787 -0.1219116), wk = 0.0026596 k( 242) = ( 0.1097205 0.5354408 -0.1097205), wk = 0.0026596 k( 243) = ( 0.0975293 0.5315030 -0.0975293), wk = 0.0026596 k( 244) = ( 0.0853381 0.5275651 -0.0853381), wk = 0.0026596 k( 245) = ( 0.0731470 0.5236272 -0.0731470), wk = 0.0026596 k( 246) = ( 0.0609558 0.5196894 -0.0609558), wk = 0.0026596 k( 247) = ( 0.0487646 0.5157515 -0.0487647), wk = 0.0026596 k( 248) = ( 0.0365735 0.5118136 -0.0365735), wk = 0.0026596 k( 249) = ( 0.0243823 0.5078757 -0.0243823), wk = 0.0026596 k( 250) = ( 0.0121912 0.5039379 -0.0121912), wk = 0.0026596 k( 251) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0026596 k( 252) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0026596 k( 253) = ( 0.0071429 0.4928571 0.0071429), wk = 0.0026596 k( 254) = ( 0.0142857 0.4857143 0.0142857), wk = 0.0026596 k( 255) = ( 0.0214286 0.4785714 0.0214286), wk = 0.0026596 k( 256) = ( 0.0285714 0.4714286 0.0285714), wk = 0.0026596 k( 257) = ( 0.0357143 0.4642857 0.0357143), wk = 0.0026596 k( 258) = ( 0.0428571 0.4571429 0.0428571), wk = 0.0026596 k( 259) = ( 0.0500000 0.4500000 0.0500000), wk = 0.0026596 k( 260) = ( 0.0571429 0.4428571 0.0571429), wk = 0.0026596 k( 261) = ( 0.0642857 0.4357143 0.0642857), wk = 0.0026596 k( 262) = ( 0.0714286 0.4285714 0.0714286), wk = 0.0026596 k( 263) = ( 0.0785714 0.4214286 0.0785714), wk = 0.0026596 k( 264) = ( 0.0857143 0.4142857 0.0857143), wk = 0.0026596 k( 265) = ( 0.0928571 0.4071429 0.0928571), wk = 0.0026596 k( 266) = ( 0.1000000 0.4000000 0.1000000), wk = 0.0026596 k( 267) = ( 0.1071429 0.3928571 0.1071429), wk = 0.0026596 k( 268) = ( 0.1142857 0.3857143 0.1142857), wk = 0.0026596 k( 269) = ( 0.1214286 0.3785714 0.1214286), wk = 0.0026596 k( 270) = ( 0.1285714 0.3714286 0.1285714), wk = 0.0026596 k( 271) = ( 0.1357143 0.3642857 0.1357143), wk = 0.0026596 k( 272) = ( 0.1428571 0.3571429 0.1428571), wk = 0.0026596 k( 273) = ( 0.1500000 0.3500000 0.1500000), wk = 0.0026596 k( 274) = ( 0.1571429 0.3428571 0.1571429), wk = 0.0026596 k( 275) = ( 0.1642857 0.3357143 0.1642857), wk = 0.0026596 k( 276) = ( 0.1714286 0.3285714 0.1714286), wk = 0.0026596 k( 277) = ( 0.1785714 0.3214286 0.1785714), wk = 0.0026596 k( 278) = ( 0.1857143 0.3142857 0.1857143), wk = 0.0026596 k( 279) = ( 0.1928571 0.3071429 0.1928571), wk = 0.0026596 k( 280) = ( 0.2000000 0.3000000 0.2000000), wk = 0.0026596 k( 281) = ( 0.2071429 0.2928571 0.2071429), wk = 0.0026596 k( 282) = ( 0.2142857 0.2857143 0.2142857), wk = 0.0026596 k( 283) = ( 0.2214286 0.2785714 0.2214286), wk = 0.0026596 k( 284) = ( 0.2285714 0.2714286 0.2285714), wk = 0.0026596 k( 285) = ( 0.2357143 0.2642857 0.2357143), wk = 0.0026596 k( 286) = ( 0.2428571 0.2571429 0.2428571), wk = 0.0026596 k( 287) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0026596 k( 288) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0026596 k( 289) = ( 0.2569444 0.2569444 0.2359486), wk = 0.0026596 k( 290) = ( 0.2638889 0.2638889 0.2218971), wk = 0.0026596 k( 291) = ( 0.2708333 0.2708333 0.2078457), wk = 0.0026596 k( 292) = ( 0.2777778 0.2777778 0.1937942), wk = 0.0026596 k( 293) = ( 0.2847222 0.2847222 0.1797428), wk = 0.0026596 k( 294) = ( 0.2916667 0.2916667 0.1656913), wk = 0.0026596 k( 295) = ( 0.2986111 0.2986111 0.1516399), wk = 0.0026596 k( 296) = ( 0.3055556 0.3055556 0.1375884), wk = 0.0026596 k( 297) = ( 0.3125000 0.3125000 0.1235370), wk = 0.0026596 k( 298) = ( 0.3194444 0.3194444 0.1094855), wk = 0.0026596 k( 299) = ( 0.3263889 0.3263889 0.0954341), wk = 0.0026596 k( 300) = ( 0.3333333 0.3333333 0.0813826), wk = 0.0026596 k( 301) = ( 0.3402778 0.3402778 0.0673312), wk = 0.0026596 k( 302) = ( 0.3472222 0.3472222 0.0532797), wk = 0.0026596 k( 303) = ( 0.3541667 0.3541667 0.0392283), wk = 0.0026596 k( 304) = ( 0.3611111 0.3611111 0.0251768), wk = 0.0026596 k( 305) = ( 0.3680556 0.3680556 0.0111254), wk = 0.0026596 k( 306) = ( 0.3750000 0.3750000 -0.0029261), wk = 0.0026596 k( 307) = ( 0.3819444 0.3819444 -0.0169775), wk = 0.0026596 k( 308) = ( 0.3888889 0.3888889 -0.0310290), wk = 0.0026596 k( 309) = ( 0.3958333 0.3958333 -0.0450804), wk = 0.0026596 k( 310) = ( 0.4027778 0.4027778 -0.0591318), wk = 0.0026596 k( 311) = ( 0.4097222 0.4097222 -0.0731833), wk = 0.0026596 k( 312) = ( 0.4166667 0.4166667 -0.0872347), wk = 0.0026596 k( 313) = ( 0.4236111 0.4236111 -0.1012862), wk = 0.0026596 k( 314) = ( 0.4305556 0.4305556 -0.1153376), wk = 0.0026596 k( 315) = ( 0.4375000 0.4375000 -0.1293891), wk = 0.0026596 k( 316) = ( 0.4444444 0.4444444 -0.1434405), wk = 0.0026596 k( 317) = ( 0.4513889 0.4513889 -0.1574920), wk = 0.0026596 k( 318) = ( 0.4583333 0.4583333 -0.1715434), wk = 0.0026596 k( 319) = ( 0.4652778 0.4652778 -0.1855949), wk = 0.0026596 k( 320) = ( 0.4722222 0.4722222 -0.1996463), wk = 0.0026596 k( 321) = ( 0.4791667 0.4791667 -0.2136978), wk = 0.0026596 k( 322) = ( 0.4861111 0.4861111 -0.2277492), wk = 0.0026596 k( 323) = ( 0.4930556 0.4930556 -0.2418007), wk = 0.0026596 k( 324) = ( 0.5000000 0.5000000 -0.2558521), wk = 0.0026596 k( 325) = ( 0.5000000 0.5000000 -0.2558521), wk = 0.0026596 k( 326) = ( 0.5000000 0.5000000 -0.2656180), wk = 0.0026596 k( 327) = ( 0.5000000 0.5000000 -0.2753839), wk = 0.0026596 k( 328) = ( 0.5000000 0.5000000 -0.2851499), wk = 0.0026596 k( 329) = ( 0.5000000 0.5000000 -0.2949158), wk = 0.0026596 k( 330) = ( 0.5000000 0.5000000 -0.3046817), wk = 0.0026596 k( 331) = ( 0.5000000 0.5000000 -0.3144476), wk = 0.0026596 k( 332) = ( 0.5000000 0.5000000 -0.3242135), wk = 0.0026596 k( 333) = ( 0.5000000 0.5000000 -0.3339794), wk = 0.0026596 k( 334) = ( 0.5000000 0.5000000 -0.3437454), wk = 0.0026596 k( 335) = ( 0.5000000 0.5000000 -0.3535113), wk = 0.0026596 k( 336) = ( 0.5000000 0.5000000 -0.3632772), wk = 0.0026596 k( 337) = ( 0.5000000 0.5000000 -0.3730431), wk = 0.0026596 k( 338) = ( 0.5000000 0.5000000 -0.3828090), wk = 0.0026596 k( 339) = ( 0.5000000 0.5000000 -0.3925749), wk = 0.0026596 k( 340) = ( 0.5000000 0.5000000 -0.4023408), wk = 0.0026596 k( 341) = ( 0.5000000 0.5000000 -0.4121068), wk = 0.0026596 k( 342) = ( 0.5000000 0.5000000 -0.4218727), wk = 0.0026596 k( 343) = ( 0.5000000 0.5000000 -0.4316386), wk = 0.0026596 k( 344) = ( 0.5000000 0.5000000 -0.4414045), wk = 0.0026596 k( 345) = ( 0.5000000 0.5000000 -0.4511704), wk = 0.0026596 k( 346) = ( 0.5000000 0.5000000 -0.4609363), wk = 0.0026596 k( 347) = ( 0.5000000 0.5000000 -0.4707022), wk = 0.0026596 k( 348) = ( 0.5000000 0.5000000 -0.4804682), wk = 0.0026596 k( 349) = ( 0.5000000 0.5000000 -0.4902341), wk = 0.0026596 k( 350) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0026596 k( 351) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0026596 k( 352) = ( 0.0100000 0.0100000 0.4900000), wk = 0.0026596 k( 353) = ( 0.0200000 0.0200000 0.4800000), wk = 0.0026596 k( 354) = ( 0.0300000 0.0300000 0.4700000), wk = 0.0026596 k( 355) = ( 0.0400000 0.0400000 0.4600000), wk = 0.0026596 k( 356) = ( 0.0500000 0.0500000 0.4500000), wk = 0.0026596 k( 357) = ( 0.0600000 0.0600000 0.4400000), wk = 0.0026596 k( 358) = ( 0.0700000 0.0700000 0.4300000), wk = 0.0026596 k( 359) = ( 0.0800000 0.0800000 0.4200000), wk = 0.0026596 k( 360) = ( 0.0900000 0.0900000 0.4100000), wk = 0.0026596 k( 361) = ( 0.1000000 0.1000000 0.4000000), wk = 0.0026596 k( 362) = ( 0.1100000 0.1100000 0.3900000), wk = 0.0026596 k( 363) = ( 0.1200000 0.1200000 0.3800000), wk = 0.0026596 k( 364) = ( 0.1300000 0.1300000 0.3700000), wk = 0.0026596 k( 365) = ( 0.1400000 0.1400000 0.3600000), wk = 0.0026596 k( 366) = ( 0.1500000 0.1500000 0.3500000), wk = 0.0026596 k( 367) = ( 0.1600000 0.1600000 0.3400000), wk = 0.0026596 k( 368) = ( 0.1700000 0.1700000 0.3300000), wk = 0.0026596 k( 369) = ( 0.1800000 0.1800000 0.3200000), wk = 0.0026596 k( 370) = ( 0.1900000 0.1900000 0.3100000), wk = 0.0026596 k( 371) = ( 0.2000000 0.2000000 0.3000000), wk = 0.0026596 k( 372) = ( 0.2100000 0.2100000 0.2900000), wk = 0.0026596 k( 373) = ( 0.2200000 0.2200000 0.2800000), wk = 0.0026596 k( 374) = ( 0.2300000 0.2300000 0.2700000), wk = 0.0026596 k( 375) = ( 0.2400000 0.2400000 0.2600000), wk = 0.0026596 k( 376) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0026596 Dense grid: 24269 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 18345 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 154, 20) NL pseudopotentials 0.04 Mb ( 77, 30) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 759) G-vector shells 0.00 Mb ( 353) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.19 Mb ( 154, 80) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.02 Mb ( 30, 2, 20) The potential is recalculated from file : ./SiH8.save/charge-density.dat Starting wfc are 24 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.5 secs Computing kpt #: 2 total cpu time spent up to now is 2.6 secs Computing kpt #: 3 total cpu time spent up to now is 2.8 secs Computing kpt #: 4 total cpu time spent up to now is 3.0 secs Computing kpt #: 5 total cpu time spent up to now is 3.1 secs Computing kpt #: 6 total cpu time spent up to now is 3.3 secs Computing kpt #: 7 total cpu time spent up to now is 3.5 secs Computing kpt #: 8 total cpu time spent up to now is 3.6 secs Computing kpt #: 9 total cpu time spent up to now is 3.8 secs Computing kpt #: 10 total cpu time spent up to now is 4.0 secs Computing kpt #: 11 total cpu time spent up to now is 4.1 secs Computing kpt #: 12 total cpu time spent up to now is 4.3 secs Computing kpt #: 13 total cpu time spent up to now is 4.5 secs Computing kpt #: 14 total cpu time spent up to now is 4.7 secs Computing kpt #: 15 total cpu time spent up to now is 4.8 secs Computing kpt #: 16 total cpu time spent up to now is 5.0 secs Computing kpt #: 17 total cpu time spent up to now is 5.2 secs Computing kpt #: 18 total cpu time spent up to now is 5.3 secs Computing kpt #: 19 total cpu time spent up to now is 5.5 secs Computing kpt #: 20 total cpu time spent up to now is 5.7 secs Computing kpt #: 21 total cpu time spent up to now is 5.9 secs Computing kpt #: 22 total cpu time spent up to now is 6.1 secs Computing kpt #: 23 total cpu time spent up to now is 6.2 secs Computing kpt #: 24 total cpu time spent up to now is 6.5 secs Computing kpt #: 25 total cpu time spent up to now is 6.7 secs Computing kpt #: 26 total cpu time spent up to now is 6.9 secs Computing kpt #: 27 total cpu time spent up to now is 7.1 secs Computing kpt #: 28 total cpu time spent up to now is 7.3 secs Computing kpt #: 29 total cpu time spent up to now is 7.6 secs Computing kpt #: 30 total cpu time spent up to now is 7.9 secs Computing kpt #: 31 total cpu time spent up to now is 8.5 secs Computing kpt #: 32 total cpu time spent up to now is 9.0 secs Computing kpt #: 33 total cpu time spent up to now is 9.5 secs Computing kpt #: 34 total cpu time spent up to now is 10.0 secs Computing kpt #: 35 total cpu time spent up to now is 10.6 secs Computing kpt #: 36 total cpu time spent up to now is 11.1 secs Computing kpt #: 37 total cpu time spent up to now is 11.7 secs Computing kpt #: 38 total cpu time spent up to now is 12.3 secs Computing kpt #: 39 total cpu time spent up to now is 12.5 secs Computing kpt #: 40 total cpu time spent up to now is 12.7 secs Computing kpt #: 41 total cpu time spent up to now is 12.9 secs Computing kpt #: 42 total cpu time spent up to now is 13.2 secs Computing kpt #: 43 total cpu time spent up to now is 13.4 secs Computing kpt #: 44 total cpu time spent up to now is 13.7 secs Computing kpt #: 45 total cpu time spent up to now is 13.9 secs Computing kpt #: 46 total cpu time spent up to now is 14.1 secs Computing kpt #: 47 total cpu time spent up to now is 14.3 secs Computing kpt #: 48 total cpu time spent up to now is 14.5 secs Computing kpt #: 49 total cpu time spent up to now is 14.7 secs Computing kpt #: 50 total cpu time spent up to now is 14.8 secs Computing kpt #: 51 total cpu time spent up to now is 15.0 secs Computing kpt #: 52 total cpu time spent up to now is 15.2 secs Computing kpt #: 53 total cpu time spent up to now is 15.4 secs Computing kpt #: 54 total cpu time spent up to now is 15.5 secs Computing kpt #: 55 total cpu time spent up to now is 15.7 secs Computing kpt #: 56 total cpu time spent up to now is 15.9 secs Computing kpt #: 57 total cpu time spent up to now is 16.0 secs Computing kpt #: 58 total cpu time spent up to now is 16.2 secs Computing kpt #: 59 total cpu time spent up to now is 16.4 secs Computing kpt #: 60 total cpu time spent up to now is 16.6 secs Computing kpt #: 61 total cpu time spent up to now is 16.8 secs Computing kpt #: 62 total cpu time spent up to now is 16.9 secs Computing kpt #: 63 total cpu time spent up to now is 17.1 secs Computing kpt #: 64 total cpu time spent up to now is 17.3 secs Computing kpt #: 65 total cpu time spent up to now is 17.5 secs Computing kpt #: 66 total cpu time spent up to now is 17.7 secs Computing kpt #: 67 total cpu time spent up to now is 17.9 secs Computing kpt #: 68 total cpu time spent up to now is 18.0 secs Computing kpt #: 69 total cpu time spent up to now is 18.2 secs Computing kpt #: 70 total cpu time spent up to now is 18.4 secs Computing kpt #: 71 total cpu time spent up to now is 18.6 secs Computing kpt #: 72 total cpu time spent up to now is 18.8 secs Computing kpt #: 73 total cpu time spent up to now is 19.0 secs Computing kpt #: 74 total cpu time spent up to now is 19.2 secs Computing kpt #: 75 total cpu time spent up to now is 19.3 secs Computing kpt #: 76 total cpu time spent up to now is 19.5 secs Computing kpt #: 77 total cpu time spent up to now is 19.7 secs Computing kpt #: 78 total cpu time spent up to now is 19.9 secs Computing kpt #: 79 total cpu time spent up to now is 20.1 secs Computing kpt #: 80 total cpu time spent up to now is 20.3 secs Computing kpt #: 81 total cpu time spent up to now is 20.5 secs Computing kpt #: 82 total cpu time spent up to now is 20.7 secs Computing kpt #: 83 total cpu time spent up to now is 20.9 secs Computing kpt #: 84 total cpu time spent up to now is 21.1 secs Computing kpt #: 85 total cpu time spent up to now is 21.3 secs Computing kpt #: 86 total cpu time spent up to now is 21.5 secs Computing kpt #: 87 total cpu time spent up to now is 21.7 secs Computing kpt #: 88 total cpu time spent up to now is 21.9 secs Computing kpt #: 89 total cpu time spent up to now is 22.1 secs Computing kpt #: 90 total cpu time spent up to now is 22.2 secs Computing kpt #: 91 total cpu time spent up to now is 22.4 secs Computing kpt #: 92 total cpu time spent up to now is 22.6 secs Computing kpt #: 93 total cpu time spent up to now is 22.8 secs Computing kpt #: 94 total cpu time spent up to now is 23.0 secs Computing kpt #: 95 total cpu time spent up to now is 23.2 secs Computing kpt #: 96 total cpu time spent up to now is 23.4 secs Computing kpt #: 97 total cpu time spent up to now is 23.6 secs Computing kpt #: 98 total cpu time spent up to now is 23.8 secs Computing kpt #: 99 total cpu time spent up to now is 24.0 secs Computing kpt #: 100 total cpu time spent up to now is 24.2 secs Computing kpt #: 101 total cpu time spent up to now is 24.4 secs Computing kpt #: 102 total cpu time spent up to now is 24.6 secs Computing kpt #: 103 total cpu time spent up to now is 24.8 secs Computing kpt #: 104 total cpu time spent up to now is 25.0 secs Computing kpt #: 105 total cpu time spent up to now is 25.2 secs Computing kpt #: 106 total cpu time spent up to now is 25.5 secs Computing kpt #: 107 total cpu time spent up to now is 25.7 secs Computing kpt #: 108 total cpu time spent up to now is 25.9 secs Computing kpt #: 109 total cpu time spent up to now is 26.1 secs Computing kpt #: 110 total cpu time spent up to now is 26.3 secs Computing kpt #: 111 total cpu time spent up to now is 26.5 secs Computing kpt #: 112 total cpu time spent up to now is 26.7 secs Computing kpt #: 113 total cpu time spent up to now is 26.9 secs Computing kpt #: 114 total cpu time spent up to now is 27.1 secs Computing kpt #: 115 total cpu time spent up to now is 27.3 secs Computing kpt #: 116 total cpu time spent up to now is 27.5 secs Computing kpt #: 117 total cpu time spent up to now is 27.7 secs Computing kpt #: 118 total cpu time spent up to now is 27.9 secs Computing kpt #: 119 total cpu time spent up to now is 28.0 secs Computing kpt #: 120 total cpu time spent up to now is 28.2 secs Computing kpt #: 121 total cpu time spent up to now is 28.4 secs Computing kpt #: 122 total cpu time spent up to now is 28.6 secs Computing kpt #: 123 total cpu time spent up to now is 28.8 secs Computing kpt #: 124 total cpu time spent up to now is 29.0 secs Computing kpt #: 125 total cpu time spent up to now is 29.2 secs Computing kpt #: 126 total cpu time spent up to now is 29.4 secs Computing kpt #: 127 total cpu time spent up to now is 29.6 secs Computing kpt #: 128 total cpu time spent up to now is 29.8 secs Computing kpt #: 129 total cpu time spent up to now is 29.9 secs Computing kpt #: 130 total cpu time spent up to now is 30.1 secs Computing kpt #: 131 total cpu time spent up to now is 30.3 secs Computing kpt #: 132 total cpu time spent up to now is 30.5 secs Computing kpt #: 133 total cpu time spent up to now is 30.7 secs Computing kpt #: 134 total cpu time spent up to now is 30.8 secs Computing kpt #: 135 total cpu time spent up to now is 31.0 secs Computing kpt #: 136 total cpu time spent up to now is 31.2 secs Computing kpt #: 137 total cpu time spent up to now is 31.4 secs Computing kpt #: 138 total cpu time spent up to now is 31.5 secs Computing kpt #: 139 total cpu time spent up to now is 31.7 secs Computing kpt #: 140 total cpu time spent up to now is 31.9 secs Computing kpt #: 141 total cpu time spent up to now is 32.1 secs Computing kpt #: 142 total cpu time spent up to now is 32.2 secs Computing kpt #: 143 total cpu time spent up to now is 32.4 secs Computing kpt #: 144 total cpu time spent up to now is 32.6 secs Computing kpt #: 145 total cpu time spent up to now is 32.7 secs Computing kpt #: 146 total cpu time spent up to now is 32.9 secs Computing kpt #: 147 total cpu time spent up to now is 33.1 secs Computing kpt #: 148 total cpu time spent up to now is 33.2 secs Computing kpt #: 149 total cpu time spent up to now is 33.4 secs Computing kpt #: 150 total cpu time spent up to now is 33.6 secs Computing kpt #: 151 total cpu time spent up to now is 33.7 secs Computing kpt #: 152 total cpu time spent up to now is 33.9 secs Computing kpt #: 153 total cpu time spent up to now is 34.0 secs Computing kpt #: 154 total cpu time spent up to now is 34.2 secs Computing kpt #: 155 total cpu time spent up to now is 34.4 secs Computing kpt #: 156 total cpu time spent up to now is 34.5 secs Computing kpt #: 157 total cpu time spent up to now is 34.7 secs Computing kpt #: 158 total cpu time spent up to now is 34.9 secs Computing kpt #: 159 total cpu time spent up to now is 35.1 secs Computing kpt #: 160 total cpu time spent up to now is 35.3 secs Computing kpt #: 161 total cpu time spent up to now is 35.4 secs Computing kpt #: 162 total cpu time spent up to now is 35.6 secs Computing kpt #: 163 total cpu time spent up to now is 35.8 secs Computing kpt #: 164 total cpu time spent up to now is 36.0 secs Computing kpt #: 165 total cpu time spent up to now is 36.2 secs Computing kpt #: 166 total cpu time spent up to now is 36.4 secs Computing kpt #: 167 total cpu time spent up to now is 36.6 secs Computing kpt #: 168 total cpu time spent up to now is 36.9 secs Computing kpt #: 169 total cpu time spent up to now is 37.1 secs Computing kpt #: 170 total cpu time spent up to now is 37.3 secs Computing kpt #: 171 total cpu time spent up to now is 37.5 secs Computing kpt #: 172 total cpu time spent up to now is 37.8 secs Computing kpt #: 173 total cpu time spent up to now is 38.0 secs Computing kpt #: 174 total cpu time spent up to now is 38.2 secs Computing kpt #: 175 total cpu time spent up to now is 38.4 secs Computing kpt #: 176 total cpu time spent up to now is 38.7 secs Computing kpt #: 177 total cpu time spent up to now is 38.9 secs Computing kpt #: 178 total cpu time spent up to now is 39.1 secs Computing kpt #: 179 total cpu time spent up to now is 39.3 secs Computing kpt #: 180 total cpu time spent up to now is 39.6 secs Computing kpt #: 181 total cpu time spent up to now is 39.8 secs Computing kpt #: 182 total cpu time spent up to now is 40.0 secs Computing kpt #: 183 total cpu time spent up to now is 40.2 secs Computing kpt #: 184 total cpu time spent up to now is 40.4 secs Computing kpt #: 185 total cpu time spent up to now is 40.7 secs Computing kpt #: 186 total cpu time spent up to now is 40.9 secs Computing kpt #: 187 total cpu time spent up to now is 41.1 secs Computing kpt #: 188 total cpu time spent up to now is 41.3 secs Computing kpt #: 189 total cpu time spent up to now is 41.5 secs Computing kpt #: 190 total cpu time spent up to now is 41.8 secs Computing kpt #: 191 total cpu time spent up to now is 42.0 secs Computing kpt #: 192 total cpu time spent up to now is 42.2 secs Computing kpt #: 193 total cpu time spent up to now is 42.4 secs Computing kpt #: 194 total cpu time spent up to now is 42.6 secs Computing kpt #: 195 total cpu time spent up to now is 42.8 secs Computing kpt #: 196 total cpu time spent up to now is 43.1 secs Computing kpt #: 197 total cpu time spent up to now is 43.3 secs Computing kpt #: 198 total cpu time spent up to now is 43.4 secs Computing kpt #: 199 total cpu time spent up to now is 43.6 secs Computing kpt #: 200 total cpu time spent up to now is 43.8 secs Computing kpt #: 201 total cpu time spent up to now is 44.0 secs Computing kpt #: 202 total cpu time spent up to now is 44.2 secs Computing kpt #: 203 total cpu time spent up to now is 44.4 secs Computing kpt #: 204 total cpu time spent up to now is 44.6 secs Computing kpt #: 205 total cpu time spent up to now is 44.7 secs Computing kpt #: 206 total cpu time spent up to now is 44.9 secs Computing kpt #: 207 total cpu time spent up to now is 45.1 secs Computing kpt #: 208 total cpu time spent up to now is 45.3 secs Computing kpt #: 209 total cpu time spent up to now is 45.5 secs Computing kpt #: 210 total cpu time spent up to now is 45.7 secs Computing kpt #: 211 total cpu time spent up to now is 45.9 secs Computing kpt #: 212 total cpu time spent up to now is 46.1 secs Computing kpt #: 213 total cpu time spent up to now is 46.2 secs Computing kpt #: 214 total cpu time spent up to now is 46.4 secs Computing kpt #: 215 total cpu time spent up to now is 46.6 secs Computing kpt #: 216 total cpu time spent up to now is 46.8 secs Computing kpt #: 217 total cpu time spent up to now is 47.0 secs Computing kpt #: 218 total cpu time spent up to now is 47.2 secs Computing kpt #: 219 total cpu time spent up to now is 47.4 secs Computing kpt #: 220 total cpu time spent up to now is 47.6 secs Computing kpt #: 221 total cpu time spent up to now is 47.8 secs Computing kpt #: 222 total cpu time spent up to now is 48.0 secs Computing kpt #: 223 total cpu time spent up to now is 48.2 secs Computing kpt #: 224 total cpu time spent up to now is 48.4 secs Computing kpt #: 225 total cpu time spent up to now is 48.6 secs Computing kpt #: 226 total cpu time spent up to now is 48.8 secs Computing kpt #: 227 total cpu time spent up to now is 49.0 secs Computing kpt #: 228 total cpu time spent up to now is 49.2 secs Computing kpt #: 229 total cpu time spent up to now is 49.4 secs Computing kpt #: 230 total cpu time spent up to now is 49.6 secs Computing kpt #: 231 total cpu time spent up to now is 49.8 secs Computing kpt #: 232 total cpu time spent up to now is 50.0 secs Computing kpt #: 233 total cpu time spent up to now is 50.2 secs Computing kpt #: 234 total cpu time spent up to now is 50.5 secs Computing kpt #: 235 total cpu time spent up to now is 50.7 secs Computing kpt #: 236 total cpu time spent up to now is 50.9 secs Computing kpt #: 237 total cpu time spent up to now is 51.1 secs Computing kpt #: 238 total cpu time spent up to now is 51.4 secs Computing kpt #: 239 total cpu time spent up to now is 51.6 secs Computing kpt #: 240 total cpu time spent up to now is 51.8 secs Computing kpt #: 241 total cpu time spent up to now is 52.1 secs Computing kpt #: 242 total cpu time spent up to now is 52.3 secs Computing kpt #: 243 total cpu time spent up to now is 52.5 secs Computing kpt #: 244 total cpu time spent up to now is 52.7 secs Computing kpt #: 245 total cpu time spent up to now is 52.9 secs Computing kpt #: 246 total cpu time spent up to now is 53.2 secs Computing kpt #: 247 total cpu time spent up to now is 53.4 secs Computing kpt #: 248 total cpu time spent up to now is 53.6 secs Computing kpt #: 249 total cpu time spent up to now is 53.8 secs Computing kpt #: 250 total cpu time spent up to now is 54.0 secs Computing kpt #: 251 total cpu time spent up to now is 54.2 secs Computing kpt #: 252 total cpu time spent up to now is 54.4 secs Computing kpt #: 253 total cpu time spent up to now is 54.7 secs Computing kpt #: 254 total cpu time spent up to now is 54.8 secs Computing kpt #: 255 total cpu time spent up to now is 55.0 secs Computing kpt #: 256 total cpu time spent up to now is 55.3 secs Computing kpt #: 257 total cpu time spent up to now is 55.4 secs Computing kpt #: 258 total cpu time spent up to now is 55.6 secs Computing kpt #: 259 total cpu time spent up to now is 55.9 secs Computing kpt #: 260 total cpu time spent up to now is 56.1 secs Computing kpt #: 261 total cpu time spent up to now is 56.3 secs Computing kpt #: 262 total cpu time spent up to now is 56.5 secs Computing kpt #: 263 total cpu time spent up to now is 56.7 secs Computing kpt #: 264 total cpu time spent up to now is 56.9 secs Computing kpt #: 265 total cpu time spent up to now is 57.1 secs Computing kpt #: 266 total cpu time spent up to now is 57.3 secs Computing kpt #: 267 total cpu time spent up to now is 57.5 secs Computing kpt #: 268 total cpu time spent up to now is 57.6 secs Computing kpt #: 269 total cpu time spent up to now is 57.8 secs Computing kpt #: 270 total cpu time spent up to now is 58.0 secs Computing kpt #: 271 total cpu time spent up to now is 58.2 secs Computing kpt #: 272 total cpu time spent up to now is 58.4 secs Computing kpt #: 273 total cpu time spent up to now is 58.6 secs Computing kpt #: 274 total cpu time spent up to now is 58.8 secs Computing kpt #: 275 total cpu time spent up to now is 59.0 secs Computing kpt #: 276 total cpu time spent up to now is 59.2 secs Computing kpt #: 277 total cpu time spent up to now is 59.4 secs Computing kpt #: 278 total cpu time spent up to now is 59.6 secs Computing kpt #: 279 total cpu time spent up to now is 59.8 secs Computing kpt #: 280 total cpu time spent up to now is 60.0 secs Computing kpt #: 281 total cpu time spent up to now is 60.2 secs Computing kpt #: 282 total cpu time spent up to now is 60.4 secs Computing kpt #: 283 total cpu time spent up to now is 60.6 secs Computing kpt #: 284 total cpu time spent up to now is 60.8 secs Computing kpt #: 285 total cpu time spent up to now is 61.0 secs Computing kpt #: 286 total cpu time spent up to now is 61.1 secs Computing kpt #: 287 total cpu time spent up to now is 61.3 secs Computing kpt #: 288 total cpu time spent up to now is 61.5 secs Computing kpt #: 289 total cpu time spent up to now is 61.7 secs Computing kpt #: 290 total cpu time spent up to now is 61.9 secs Computing kpt #: 291 total cpu time spent up to now is 62.1 secs Computing kpt #: 292 total cpu time spent up to now is 62.3 secs Computing kpt #: 293 total cpu time spent up to now is 62.5 secs Computing kpt #: 294 total cpu time spent up to now is 62.7 secs Computing kpt #: 295 total cpu time spent up to now is 62.9 secs Computing kpt #: 296 total cpu time spent up to now is 63.1 secs Computing kpt #: 297 total cpu time spent up to now is 63.3 secs Computing kpt #: 298 total cpu time spent up to now is 63.5 secs Computing kpt #: 299 total cpu time spent up to now is 63.7 secs Computing kpt #: 300 total cpu time spent up to now is 63.9 secs Computing kpt #: 301 total cpu time spent up to now is 64.1 secs Computing kpt #: 302 total cpu time spent up to now is 64.3 secs Computing kpt #: 303 total cpu time spent up to now is 64.6 secs Computing kpt #: 304 total cpu time spent up to now is 64.8 secs Computing kpt #: 305 total cpu time spent up to now is 65.0 secs Computing kpt #: 306 total cpu time spent up to now is 65.3 secs Computing kpt #: 307 total cpu time spent up to now is 65.5 secs Computing kpt #: 308 total cpu time spent up to now is 65.8 secs Computing kpt #: 309 total cpu time spent up to now is 66.0 secs Computing kpt #: 310 total cpu time spent up to now is 66.2 secs Computing kpt #: 311 total cpu time spent up to now is 66.5 secs Computing kpt #: 312 total cpu time spent up to now is 66.7 secs Computing kpt #: 313 total cpu time spent up to now is 66.9 secs Computing kpt #: 314 total cpu time spent up to now is 67.2 secs Computing kpt #: 315 total cpu time spent up to now is 67.4 secs Computing kpt #: 316 total cpu time spent up to now is 67.6 secs Computing kpt #: 317 total cpu time spent up to now is 67.8 secs Computing kpt #: 318 total cpu time spent up to now is 68.0 secs Computing kpt #: 319 total cpu time spent up to now is 68.2 secs Computing kpt #: 320 total cpu time spent up to now is 68.4 secs Computing kpt #: 321 total cpu time spent up to now is 68.6 secs Computing kpt #: 322 total cpu time spent up to now is 68.8 secs Computing kpt #: 323 total cpu time spent up to now is 69.0 secs Computing kpt #: 324 total cpu time spent up to now is 69.2 secs Computing kpt #: 325 total cpu time spent up to now is 69.4 secs Computing kpt #: 326 total cpu time spent up to now is 69.6 secs Computing kpt #: 327 total cpu time spent up to now is 69.7 secs Computing kpt #: 328 total cpu time spent up to now is 69.9 secs Computing kpt #: 329 total cpu time spent up to now is 70.1 secs Computing kpt #: 330 total cpu time spent up to now is 70.3 secs Computing kpt #: 331 total cpu time spent up to now is 70.5 secs Computing kpt #: 332 total cpu time spent up to now is 70.7 secs Computing kpt #: 333 total cpu time spent up to now is 70.9 secs Computing kpt #: 334 total cpu time spent up to now is 71.1 secs Computing kpt #: 335 total cpu time spent up to now is 71.2 secs Computing kpt #: 336 total cpu time spent up to now is 71.4 secs Computing kpt #: 337 total cpu time spent up to now is 71.6 secs Computing kpt #: 338 total cpu time spent up to now is 71.8 secs Computing kpt #: 339 total cpu time spent up to now is 72.0 secs Computing kpt #: 340 total cpu time spent up to now is 72.2 secs Computing kpt #: 341 total cpu time spent up to now is 72.4 secs Computing kpt #: 342 total cpu time spent up to now is 72.6 secs Computing kpt #: 343 total cpu time spent up to now is 72.8 secs Computing kpt #: 344 total cpu time spent up to now is 73.0 secs Computing kpt #: 345 total cpu time spent up to now is 73.2 secs Computing kpt #: 346 total cpu time spent up to now is 73.3 secs Computing kpt #: 347 total cpu time spent up to now is 73.5 secs Computing kpt #: 348 total cpu time spent up to now is 73.7 secs Computing kpt #: 349 total cpu time spent up to now is 73.9 secs Computing kpt #: 350 total cpu time spent up to now is 74.1 secs Computing kpt #: 351 total cpu time spent up to now is 74.3 secs Computing kpt #: 352 total cpu time spent up to now is 74.4 secs Computing kpt #: 353 total cpu time spent up to now is 74.6 secs Computing kpt #: 354 total cpu time spent up to now is 74.8 secs Computing kpt #: 355 total cpu time spent up to now is 75.0 secs Computing kpt #: 356 total cpu time spent up to now is 75.1 secs Computing kpt #: 357 total cpu time spent up to now is 75.3 secs Computing kpt #: 358 total cpu time spent up to now is 75.5 secs Computing kpt #: 359 total cpu time spent up to now is 75.7 secs Computing kpt #: 360 total cpu time spent up to now is 75.9 secs Computing kpt #: 361 total cpu time spent up to now is 76.1 secs Computing kpt #: 362 total cpu time spent up to now is 76.2 secs Computing kpt #: 363 total cpu time spent up to now is 76.4 secs Computing kpt #: 364 total cpu time spent up to now is 76.6 secs Computing kpt #: 365 total cpu time spent up to now is 76.8 secs Computing kpt #: 366 total cpu time spent up to now is 77.0 secs Computing kpt #: 367 total cpu time spent up to now is 77.2 secs Computing kpt #: 368 total cpu time spent up to now is 77.4 secs Computing kpt #: 369 total cpu time spent up to now is 77.6 secs Computing kpt #: 370 total cpu time spent up to now is 77.8 secs Computing kpt #: 371 total cpu time spent up to now is 78.0 secs Computing kpt #: 372 total cpu time spent up to now is 78.1 secs Computing kpt #: 373 total cpu time spent up to now is 78.3 secs Computing kpt #: 374 total cpu time spent up to now is 78.5 secs Computing kpt #: 375 total cpu time spent up to now is 78.7 secs Computing kpt #: 376 total cpu time spent up to now is 78.9 secs ethr = 8.33E-11, avg # of iterations = 19.7 total cpu time spent up to now is 78.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2261 PWs) bands (ev): -9.8790 -9.8790 -4.4499 -4.4499 -3.9888 -3.9888 -2.0567 -2.0567 -2.0390 -2.0390 -2.0229 -2.0229 4.2525 4.2525 4.8162 4.8162 5.1845 5.1845 5.1917 5.1917 k = 0.0000 0.0000 0.0141 ( 2261 PWs) bands (ev): -9.8779 -9.8779 -4.4512 -4.4512 -3.9897 -3.9897 -2.0583 -2.0576 -2.0404 -2.0403 -2.0241 -2.0234 4.2541 4.2543 4.8156 4.8156 5.1868 5.1870 5.1959 5.1959 k = 0.0000 0.0000 0.0281 ( 2261 PWs) bands (ev): -9.8745 -9.8745 -4.4550 -4.4550 -3.9925 -3.9925 -2.0627 -2.0615 -2.0445 -2.0441 -2.0270 -2.0254 4.2591 4.2594 4.8143 4.8143 5.1899 5.1902 5.2121 5.2122 k = 0.0000 0.0000 0.0422 ( 2269 PWs) bands (ev): -9.8689 -9.8689 -4.4613 -4.4613 -3.9971 -3.9971 -2.0702 -2.0689 -2.0509 -2.0498 -2.0316 -2.0291 4.2674 4.2678 4.8130 4.8130 5.1932 5.1937 5.2400 5.2400 k = 0.0000 0.0000 0.0562 ( 2281 PWs) bands (ev): -9.8610 -9.8610 -4.4701 -4.4701 -4.0035 -4.0035 -2.0815 -2.0804 -2.0590 -2.0568 -2.0377 -2.0343 4.2791 4.2796 4.8129 4.8129 5.1977 5.1983 5.2776 5.2776 k = 0.0000 0.0000 0.0703 ( 2277 PWs) bands (ev): -9.8508 -9.8508 -4.4812 -4.4812 -4.0115 -4.0115 -2.0968 -2.0960 -2.0683 -2.0648 -2.0452 -2.0410 4.2940 4.2947 4.8150 4.8150 5.2035 5.2042 5.3236 5.3237 k = 0.0000 0.0000 0.0844 ( 2277 PWs) bands (ev): -9.8384 -9.8384 -4.4949 -4.4949 -4.0212 -4.0212 -2.1163 -2.1158 -2.0787 -2.0742 -2.0542 -2.0492 4.3122 4.3130 4.8200 4.8201 5.2107 5.2115 5.3772 5.3772 k = 0.0000 0.0000 0.0984 ( 2277 PWs) bands (ev): -9.8237 -9.8237 -4.5109 -4.5109 -4.0325 -4.0325 -2.1399 -2.1396 -2.0902 -2.0847 -2.0646 -2.0588 4.3335 4.3344 4.8287 4.8287 5.2193 5.2202 5.4375 5.4375 k = 0.0000 0.0000 0.1125 ( 2281 PWs) bands (ev): -9.8068 -9.8068 -4.5292 -4.5292 -4.0454 -4.0454 -2.1674 -2.1671 -2.1029 -2.0966 -2.0763 -2.0698 4.3580 4.3590 4.8412 4.8412 5.2296 5.2305 5.5039 5.5039 k = 0.0000 0.0000 0.1265 ( 2289 PWs) bands (ev): -9.7877 -9.7877 -4.5498 -4.5498 -4.0597 -4.0597 -2.1986 -2.1984 -2.1169 -2.1099 -2.0893 -2.0822 4.3855 4.3866 4.8580 4.8580 5.2414 5.2425 5.5759 5.5759 k = 0.0000 0.0000 0.1406 ( 2289 PWs) bands (ev): -9.7664 -9.7664 -4.5726 -4.5726 -4.0754 -4.0754 -2.2334 -2.2333 -2.1319 -2.1243 -2.1035 -2.0958 4.4159 4.4171 4.8791 4.8791 5.2550 5.2561 5.6532 5.6532 k = 0.0000 0.0000 0.1547 ( 2287 PWs) bands (ev): -9.7429 -9.7429 -4.5975 -4.5975 -4.0923 -4.0923 -2.2717 -2.2717 -2.1480 -2.1400 -2.1188 -2.1107 4.4492 4.4505 4.9045 4.9045 5.2703 5.2715 5.7354 5.7354 k = 0.0000 0.0000 0.1687 ( 2281 PWs) bands (ev): -9.7171 -9.7171 -4.6244 -4.6244 -4.1104 -4.1104 -2.3135 -2.3134 -2.1651 -2.1567 -2.1351 -2.1266 4.4852 4.4866 4.9342 4.9342 5.2875 5.2887 5.8222 5.8222 k = 0.0000 0.0000 0.1828 ( 2281 PWs) bands (ev): -9.6892 -9.6892 -4.6533 -4.6533 -4.1297 -4.1297 -2.3584 -2.3583 -2.1833 -2.1744 -2.1525 -2.1436 4.5239 4.5253 4.9680 4.9681 5.3067 5.3079 5.9135 5.9135 k = 0.0000 0.0000 0.1969 ( 2277 PWs) bands (ev): -9.6592 -9.6592 -4.6841 -4.6841 -4.1499 -4.1499 -2.4064 -2.4064 -2.2022 -2.1930 -2.1707 -2.1616 4.5652 4.5666 5.0059 5.0059 5.3278 5.3290 6.0089 6.0089 k = 0.0000 0.0000 0.2109 ( 2279 PWs) bands (ev): -9.6270 -9.6270 -4.7168 -4.7168 -4.1711 -4.1711 -2.4573 -2.4573 -2.2219 -2.2125 -2.1898 -2.1804 4.6088 4.6103 5.0474 5.0474 5.3509 5.3521 6.1084 6.1084 k = 0.0000 0.0000 0.2250 ( 2271 PWs) bands (ev): -9.5927 -9.5927 -4.7512 -4.7512 -4.1933 -4.1933 -2.5109 -2.5109 -2.2423 -2.2326 -2.2096 -2.1999 4.6548 4.6563 5.0923 5.0923 5.3760 5.3772 6.2118 6.2118 k = 0.0000 0.0000 0.2390 ( 2271 PWs) bands (ev): -9.5563 -9.5563 -4.7872 -4.7872 -4.2163 -4.2163 -2.5669 -2.5669 -2.2632 -2.2534 -2.2300 -2.2202 4.7029 4.7045 5.1403 5.1403 5.4031 5.4043 6.3189 6.3189 k = 0.0000 0.0000 0.2531 ( 2271 PWs) bands (ev): -9.5178 -9.5178 -4.8250 -4.8250 -4.2400 -4.2400 -2.6252 -2.6252 -2.2847 -2.2747 -2.2510 -2.2411 4.7531 4.7547 5.1910 5.1911 5.4323 5.4335 6.4295 6.4295 k = 0.0000 0.0000 0.2672 ( 2269 PWs) bands (ev): -9.4773 -9.4773 -4.8642 -4.8642 -4.2644 -4.2644 -2.6853 -2.6853 -2.3065 -2.2964 -2.2724 -2.2624 4.8053 4.8068 5.2441 5.2441 5.4636 5.4647 6.5436 6.5436 k = 0.0000 0.0000 0.2812 ( 2271 PWs) bands (ev): -9.4348 -9.4348 -4.9051 -4.9051 -4.2895 -4.2895 -2.7471 -2.7471 -2.3285 -2.3184 -2.2943 -2.2841 4.8593 4.8607 5.2990 5.2990 5.4969 5.4979 6.6610 6.6610 k = 0.0000 0.0000 0.2953 ( 2273 PWs) bands (ev): -9.3903 -9.3903 -4.9475 -4.9475 -4.3151 -4.3151 -2.8102 -2.8102 -2.3508 -2.3406 -2.3164 -2.3061 4.9149 4.9163 5.3553 5.3554 5.5322 5.5331 6.7816 6.7816 k = 0.0000 0.0000 0.3093 ( 2279 PWs) bands (ev): -9.3439 -9.3439 -4.9913 -4.9913 -4.3412 -4.3412 -2.8743 -2.8743 -2.3732 -2.3629 -2.3386 -2.3284 4.9720 4.9734 5.4127 5.4127 5.5695 5.5703 6.9053 6.9053 k = 0.0000 0.0000 0.3234 ( 2279 PWs) bands (ev): -9.2956 -9.2956 -5.0367 -5.0367 -4.3677 -4.3677 -2.9390 -2.9390 -2.3955 -2.3852 -2.3610 -2.3507 5.0306 5.0319 5.4706 5.4707 5.6087 5.6094 7.0320 7.0320 k = 0.0000 0.0000 0.3375 ( 2285 PWs) bands (ev): -9.2455 -9.2455 -5.0835 -5.0835 -4.3945 -4.3945 -3.0041 -3.0041 -2.4178 -2.4075 -2.3833 -2.3730 5.0904 5.0916 5.5286 5.5287 5.6498 5.6504 7.1617 7.1617 k = 0.0000 0.0000 0.3515 ( 2285 PWs) bands (ev): -9.1936 -9.1936 -5.1319 -5.1319 -4.4216 -4.4216 -3.0690 -3.0690 -2.4399 -2.4296 -2.4056 -2.3952 5.1513 5.1524 5.5864 5.5865 5.6926 5.6931 7.2943 7.2943 k = 0.0000 0.0000 0.3656 ( 2285 PWs) bands (ev): -9.1399 -9.1399 -5.1817 -5.1817 -4.4488 -4.4488 -3.1335 -3.1335 -2.4617 -2.4514 -2.4276 -2.4173 5.2131 5.2141 5.6436 5.6437 5.7371 5.7375 7.4292 7.4292 k = 0.0000 0.0000 0.3796 ( 2289 PWs) bands (ev): -9.0846 -9.0846 -5.2332 -5.2332 -4.4762 -4.4762 -3.1973 -3.1973 -2.4832 -2.4729 -2.4495 -2.4392 5.2757 5.2766 5.6999 5.6999 5.7832 5.7835 7.5648 7.5648 k = 0.0000 0.0000 0.3937 ( 2289 PWs) bands (ev): -9.0277 -9.0277 -5.2862 -5.2862 -4.5035 -4.5035 -3.2599 -3.2599 -2.5043 -2.4940 -2.4709 -2.4607 5.3389 5.3397 5.7549 5.7550 5.8307 5.8309 7.6691 7.6691 k = 0.0000 0.0000 0.4078 ( 2289 PWs) bands (ev): -8.9692 -8.9692 -5.3408 -5.3408 -4.5308 -4.5308 -3.3210 -3.3210 -2.5249 -2.5147 -2.4920 -2.4818 5.4025 5.4032 5.8086 5.8087 5.8795 5.8796 7.7040 7.7040 k = 0.0000 0.0000 0.4218 ( 2297 PWs) bands (ev): -8.9094 -8.9094 -5.3970 -5.3970 -4.5579 -4.5579 -3.3804 -3.3804 -2.5449 -2.5348 -2.5126 -2.5025 5.4664 5.4669 5.8608 5.8608 5.9294 5.9294 7.7346 7.7346 k = 0.0000 0.0000 0.4359 ( 2301 PWs) bands (ev): -8.8482 -8.8482 -5.4548 -5.4548 -4.5847 -4.5847 -3.4377 -3.4377 -2.5643 -2.5543 -2.5326 -2.5226 5.5303 5.5307 5.9114 5.9114 5.9801 5.9802 7.7669 7.7669 k = 0.0000 0.0000 0.4500 ( 2301 PWs) bands (ev): -8.7858 -8.7858 -5.5142 -5.5142 -4.6110 -4.6110 -3.4927 -3.4927 -2.5831 -2.5732 -2.5520 -2.5421 5.5941 5.5943 5.9602 5.9602 6.0315 6.0318 7.8010 7.8010 k = 0.0000 0.0000 0.4640 ( 2297 PWs) bands (ev): -8.7223 -8.7223 -5.5750 -5.5750 -4.6367 -4.6367 -3.5451 -3.5451 -2.6010 -2.5913 -2.5707 -2.5610 5.6574 5.6576 6.0073 6.0074 6.0834 6.0838 7.8361 7.8361 k = 0.0000 0.0000 0.4781 ( 2293 PWs) bands (ev): -8.6580 -8.6580 -5.6372 -5.6372 -4.6618 -4.6618 -3.5947 -3.5947 -2.6182 -2.6087 -2.5886 -2.5791 5.7202 5.7202 6.0527 6.0527 6.1355 6.1360 7.8714 7.8714 k = 0.0000 0.0000 0.4921 ( 2305 PWs) bands (ev): -8.5929 -8.5929 -5.7007 -5.7007 -4.6861 -4.6861 -3.6415 -3.6415 -2.6347 -2.6254 -2.6058 -2.5965 5.7818 5.7819 6.0962 6.0963 6.1875 6.1880 7.9063 7.9063 k = 0.0000 0.0000 0.5062 ( 2305 PWs) bands (ev): -8.5273 -8.5273 -5.7652 -5.7652 -4.7095 -4.7095 -3.6852 -3.6852 -2.6502 -2.6411 -2.6220 -2.6130 5.8423 5.8425 6.1380 6.1380 6.2391 6.2397 7.9400 7.9400 k = 0.0000 0.0000 0.5203 ( 2297 PWs) bands (ev): -8.4615 -8.4615 -5.8304 -5.8304 -4.7317 -4.7317 -3.7258 -3.7258 -2.6647 -2.6559 -2.6374 -2.6286 5.9012 5.9016 6.1779 6.1780 6.2899 6.2906 7.9721 7.9721 k = 0.0000 0.0000 0.5343 ( 2295 PWs) bands (ev): -8.3957 -8.3957 -5.8961 -5.8961 -4.7529 -4.7529 -3.7633 -3.7633 -2.6783 -2.6698 -2.6517 -2.6433 5.9584 5.9588 6.2158 6.2159 6.3396 6.3404 8.0019 8.0019 k = 0.0000 0.0000 0.5484 ( 2295 PWs) bands (ev): -8.3304 -8.3304 -5.9618 -5.9618 -4.7727 -4.7727 -3.7976 -3.7976 -2.6908 -2.6827 -2.6651 -2.6570 6.0133 6.0138 6.2517 6.2518 6.3878 6.3885 8.0291 8.0291 k = 0.0000 0.0000 0.5624 ( 2295 PWs) bands (ev): -8.2659 -8.2659 -6.0270 -6.0270 -4.7912 -4.7912 -3.8288 -3.8288 -2.7024 -2.6947 -2.6774 -2.6697 6.0656 6.0661 6.2854 6.2855 6.4339 6.4347 8.0535 8.0535 k = 0.0000 0.0000 0.5765 ( 2299 PWs) bands (ev): -8.2029 -8.2029 -6.0911 -6.0911 -4.8082 -4.8082 -3.8568 -3.8568 -2.7128 -2.7057 -2.6886 -2.6814 6.1149 6.1154 6.3168 6.3169 6.4776 6.4784 8.0749 8.0749 k = 0.0000 0.0000 0.5906 ( 2299 PWs) bands (ev): -8.1418 -8.1418 -6.1534 -6.1534 -4.8236 -4.8236 -3.8818 -3.8818 -2.7222 -2.7156 -2.6985 -2.6920 6.1607 6.1613 6.3457 6.3458 6.5184 6.5192 8.0934 8.0934 k = 0.0000 0.0000 0.6046 ( 2295 PWs) bands (ev): -8.0836 -8.0836 -6.2129 -6.2129 -4.8373 -4.8373 -3.9036 -3.9036 -2.7304 -2.7245 -2.7074 -2.7015 6.2027 6.2032 6.3719 6.3720 6.5559 6.5566 8.1090 8.1090 k = 0.0000 0.0000 0.6187 ( 2289 PWs) bands (ev): -8.0292 -8.0292 -6.2687 -6.2687 -4.8493 -4.8493 -3.9223 -3.9223 -2.7375 -2.7323 -2.7150 -2.7098 6.2402 6.2407 6.3952 6.3953 6.5895 6.5902 8.1219 8.1219 k = 0.0000 0.0000 0.6327 ( 2287 PWs) bands (ev): -7.9797 -7.9797 -6.3196 -6.3196 -4.8595 -4.8595 -3.9382 -3.9382 -2.7435 -2.7390 -2.7214 -2.7169 6.2730 6.2734 6.4154 6.4155 6.6189 6.6195 8.1322 8.1322 k = 0.0000 0.0000 0.6468 ( 2297 PWs) bands (ev): -7.9364 -7.9364 -6.3642 -6.3642 -4.8680 -4.8680 -3.9511 -3.9511 -2.7483 -2.7446 -2.7266 -2.7230 6.3004 6.3008 6.4322 6.4323 6.6435 6.6440 8.1403 8.1403 k = 0.0000 0.0000 0.6609 ( 2297 PWs) bands (ev): -7.9005 -7.9005 -6.4010 -6.4010 -4.8746 -4.8746 -3.9611 -3.9611 -2.7519 -2.7491 -2.7306 -2.7278 6.3222 6.3225 6.4456 6.4456 6.6632 6.6635 8.1462 8.1462 k = 0.0000 0.0000 0.6749 ( 2293 PWs) bands (ev): -7.8737 -7.8737 -6.4286 -6.4286 -4.8794 -4.8794 -3.9682 -3.9682 -2.7544 -2.7525 -2.7332 -2.7313 6.3381 6.3383 6.4552 6.4552 6.6774 6.6777 8.1503 8.1503 k = 0.0000 0.0000 0.6890 ( 2290 PWs) bands (ev): -7.8570 -7.8570 -6.4458 -6.4458 -4.8822 -4.8822 -3.9724 -3.9724 -2.7557 -2.7547 -2.7346 -2.7337 6.3478 6.3479 6.4610 6.4611 6.6861 6.6862 8.1527 8.1527 k = 0.0000 0.0000 0.7031 ( 2286 PWs) bands (ev): -7.8513 -7.8513 -6.4516 -6.4516 -4.8832 -4.8832 -3.9738 -3.9738 -2.7558 -2.7558 -2.7348 -2.7348 6.3511 6.3511 6.4630 6.4630 6.6891 6.6891 8.1535 8.1535 k = 0.0000 0.0000 0.7031 ( 2286 PWs) bands (ev): -7.8513 -7.8513 -6.4516 -6.4516 -4.8832 -4.8832 -3.9738 -3.9738 -2.7558 -2.7558 -2.7348 -2.7348 6.3511 6.3511 6.4630 6.4630 6.6891 6.6891 8.1535 8.1535 k =-0.0098 0.0097 0.7031 ( 2292 PWs) bands (ev): -7.8510 -7.8510 -6.4510 -6.4509 -4.8852 -4.8852 -3.9784 -3.9775 -2.7535 -2.7530 -2.7312 -2.7305 6.3511 6.3511 6.4440 6.4457 6.7062 6.7071 8.1518 8.1518 k =-0.0197 0.0195 0.7031 ( 2290 PWs) bands (ev): -7.8499 -7.8499 -6.4490 -6.4489 -4.8911 -4.8911 -3.9910 -3.9891 -2.7463 -2.7455 -2.7200 -2.7184 6.3511 6.3511 6.3999 6.4027 6.7479 6.7491 8.1468 8.1468 k =-0.0295 0.0292 0.7031 ( 2292 PWs) bands (ev): -7.8482 -7.8482 -6.4456 -6.4455 -4.9008 -4.9008 -4.0109 -4.0082 -2.7345 -2.7337 -2.7015 -2.6989 6.3443 6.3478 6.3512 6.3512 6.8003 6.8015 8.1385 8.1385 k =-0.0394 0.0389 0.7031 ( 2292 PWs) bands (ev): -7.8457 -7.8457 -6.4409 -6.4407 -4.9140 -4.9140 -4.0374 -4.0340 -2.7186 -2.7179 -2.6763 -2.6727 6.2840 6.2880 6.3513 6.3513 6.8568 6.8578 8.1269 8.1269 k =-0.0492 0.0486 0.7031 ( 2292 PWs) bands (ev): -7.8427 -7.8427 -6.4350 -6.4347 -4.9305 -4.9305 -4.0695 -4.0655 -2.6990 -2.6983 -2.6455 -2.6409 6.2214 6.2260 6.3514 6.3514 6.9147 6.9154 8.1120 8.1120 k =-0.0590 0.0584 0.7031 ( 2288 PWs) bands (ev): -7.8389 -7.8389 -6.4277 -6.4274 -4.9499 -4.9499 -4.1061 -4.1016 -2.6760 -2.6753 -2.6101 -2.6047 6.1580 6.1631 6.3516 6.3516 6.9728 6.9733 8.0939 8.0939 k =-0.0689 0.0681 0.7031 ( 2292 PWs) bands (ev): -7.8347 -7.8347 -6.4193 -6.4189 -4.9718 -4.9718 -4.1464 -4.1414 -2.6501 -2.6495 -2.5711 -2.5650 6.0945 6.1001 6.3518 6.3518 7.0304 7.0307 8.0727 8.0727 k =-0.0787 0.0778 0.7031 ( 2284 PWs) bands (ev): -7.8298 -7.8298 -6.4096 -6.4092 -4.9956 -4.9956 -4.1894 -4.1841 -2.6217 -2.6211 -2.5296 -2.5228 6.0316 6.0376 6.3522 6.3522 7.0873 7.0874 8.0485 8.0485 k =-0.0886 0.0875 0.7031 ( 2272 PWs) bands (ev): -7.8245 -7.8245 -6.3989 -6.3984 -5.0211 -5.0211 -4.2343 -4.2286 -2.5914 -2.5908 -2.4864 -2.4790 5.9697 5.9762 6.3526 6.3526 7.1430 7.1431 8.0216 8.0216 k =-0.0984 0.0973 0.7031 ( 2272 PWs) bands (ev): -7.8188 -7.8188 -6.3871 -6.3866 -5.0478 -5.0478 -4.2805 -4.2746 -2.5597 -2.5592 -2.4424 -2.4345 5.9092 5.9161 6.3533 6.3533 7.1975 7.1977 7.9923 7.9923 k =-0.1082 0.1070 0.7031 ( 2278 PWs) bands (ev): -7.8128 -7.8128 -6.3744 -6.3738 -5.0754 -5.0754 -4.3274 -4.3212 -2.5271 -2.5267 -2.3982 -2.3899 5.8505 5.8578 6.3541 6.3541 7.2507 7.2510 7.9608 7.9608 k =-0.1181 0.1167 0.7031 ( 2278 PWs) bands (ev): -7.8064 -7.8064 -6.3609 -6.3603 -5.1033 -5.1033 -4.3742 -4.3679 -2.4942 -2.4937 -2.3545 -2.3458 5.7940 5.8017 6.3553 6.3553 7.3025 7.3029 7.9275 7.9275 k =-0.1279 0.1265 0.7031 ( 2282 PWs) bands (ev): -7.7998 -7.7998 -6.3467 -6.3460 -5.1311 -5.1311 -4.4207 -4.4142 -2.4613 -2.4609 -2.3119 -2.3028 5.7400 5.7481 6.3568 6.3569 7.3528 7.3532 7.8930 7.8930 k =-0.1378 0.1362 0.7031 ( 2282 PWs) bands (ev): -7.7931 -7.7931 -6.3319 -6.3310 -5.1586 -5.1586 -4.4663 -4.4597 -2.4291 -2.4286 -2.2708 -2.2614 5.6889 5.6974 6.3590 6.3590 7.4015 7.4020 7.8577 7.8577 k =-0.1476 0.1459 0.7031 ( 2286 PWs) bands (ev): -7.7863 -7.7863 -6.3166 -6.3156 -5.1853 -5.1853 -4.5107 -4.5039 -2.3978 -2.3974 -2.2317 -2.2220 5.6410 5.6498 6.3617 6.3617 7.4486 7.4490 7.8221 7.8221 k =-0.1574 0.1556 0.7031 ( 2282 PWs) bands (ev): -7.7796 -7.7796 -6.3009 -6.2999 -5.2109 -5.2109 -4.5534 -4.5465 -2.3679 -2.3675 -2.1950 -2.1850 5.5967 5.6059 6.3654 6.3654 7.4939 7.4943 7.7866 7.7866 k =-0.1673 0.1654 0.7031 ( 2282 PWs) bands (ev): -7.7730 -7.7730 -6.2852 -6.2841 -5.2352 -5.2352 -4.5941 -4.5870 -2.3399 -2.3395 -2.1611 -2.1509 5.5563 5.5658 6.3701 6.3701 7.5372 7.5376 7.7518 7.7518 k =-0.1771 0.1751 0.7031 ( 2286 PWs) bands (ev): -7.7667 -7.7667 -6.2696 -6.2685 -5.2580 -5.2580 -4.6324 -4.6253 -2.3140 -2.3137 -2.1304 -2.1200 5.5200 5.5298 6.3759 6.3759 7.5785 7.5787 7.7180 7.7180 k =-0.1870 0.1848 0.7031 ( 2286 PWs) bands (ev): -7.7606 -7.7606 -6.2543 -6.2530 -5.2789 -5.2789 -4.6681 -4.6609 -2.2907 -2.2903 -2.1031 -2.0926 5.4882 5.4983 6.3833 6.3833 7.6175 7.6177 7.6856 7.6856 k =-0.1968 0.1945 0.7031 ( 2286 PWs) bands (ev): -7.7549 -7.7549 -6.2395 -6.2382 -5.2977 -5.2977 -4.7008 -4.6935 -2.2700 -2.2697 -2.0795 -2.0688 5.4611 5.4714 6.3924 6.3924 7.6534 7.6535 7.6556 7.6556 k =-0.2066 0.2043 0.7031 ( 2282 PWs) bands (ev): -7.7496 -7.7496 -6.2255 -6.2241 -5.3143 -5.3143 -4.7301 -4.7227 -2.2524 -2.2520 -2.0599 -2.0490 5.4388 5.4493 6.4034 6.4034 7.6258 7.6258 7.6884 7.6885 k =-0.2165 0.2140 0.7031 ( 2286 PWs) bands (ev): -7.7449 -7.7449 -6.2125 -6.2110 -5.3285 -5.3285 -4.7558 -4.7483 -2.2381 -2.2377 -2.0443 -2.0334 5.4216 5.4323 6.4166 6.4166 7.5989 7.5989 7.7196 7.7199 k =-0.2263 0.2237 0.7031 ( 2286 PWs) bands (ev): -7.7407 -7.7407 -6.2007 -6.1991 -5.3402 -5.3402 -4.7776 -4.7701 -2.2271 -2.2267 -2.0330 -2.0220 5.4096 5.4204 6.4320 6.4320 7.5741 7.5741 7.7479 7.7484 k =-0.2362 0.2335 0.7031 ( 2282 PWs) bands (ev): -7.7372 -7.7372 -6.1904 -6.1887 -5.3493 -5.3493 -4.7952 -4.7876 -2.2196 -2.2192 -2.0259 -2.0149 5.4029 5.4138 6.4500 6.4500 7.5513 7.5513 7.7730 7.7737 k =-0.2460 0.2432 0.7031 ( 2282 PWs) bands (ev): -7.7344 -7.7344 -6.1817 -6.1800 -5.3557 -5.3557 -4.8085 -4.8008 -2.2157 -2.2153 -2.0234 -2.0123 5.4015 5.4125 6.4706 6.4706 7.5307 7.5307 7.7948 7.7957 k =-0.2559 0.2529 0.7031 ( 2286 PWs) bands (ev): -7.7323 -7.7323 -6.1748 -6.1731 -5.3594 -5.3594 -4.8172 -4.8095 -2.2155 -2.2151 -2.0252 -2.0142 5.4055 5.4165 6.4939 6.4939 7.5121 7.5121 7.8129 7.8140 k =-0.2559 0.2529 0.7031 ( 2286 PWs) bands (ev): -7.7323 -7.7323 -6.1748 -6.1731 -5.3594 -5.3594 -4.8172 -4.8095 -2.2155 -2.2151 -2.0252 -2.0142 5.4055 5.4165 6.4939 6.4939 7.5121 7.5121 7.8129 7.8140 k =-0.2630 0.2600 0.6930 ( 2284 PWs) bands (ev): -7.7322 -7.7322 -6.1710 -6.1693 -5.3609 -5.3606 -4.8181 -4.8104 -2.2189 -2.2179 -2.0282 -2.0173 5.4102 5.4211 6.5147 6.5148 7.4973 7.4976 7.8227 7.8239 k =-0.2702 0.2671 0.6829 ( 2283 PWs) bands (ev): -7.7342 -7.7342 -6.1685 -6.1667 -5.3623 -5.3617 -4.8112 -4.8036 -2.2270 -2.2251 -2.0310 -2.0201 5.4148 5.4257 6.5413 6.5414 7.4785 7.4791 7.8288 7.8301 k =-0.2774 0.2742 0.6728 ( 2284 PWs) bands (ev): -7.7379 -7.7379 -6.1674 -6.1656 -5.3644 -5.3635 -4.7962 -4.7888 -2.2400 -2.2372 -2.0331 -2.0222 5.4200 5.4308 6.5734 6.5735 7.4549 7.4557 7.8320 7.8333 k =-0.2846 0.2813 0.6627 ( 2285 PWs) bands (ev): -7.7429 -7.7429 -6.1675 -6.1657 -5.3676 -5.3665 -4.7735 -4.7663 -2.2580 -2.2544 -2.0340 -2.0232 5.4262 5.4368 6.6104 6.6106 7.4261 7.4272 7.8331 7.8344 k =-0.2918 0.2884 0.6526 ( 2283 PWs) bands (ev): -7.7487 -7.7487 -6.1689 -6.1671 -5.3721 -5.3707 -4.7438 -4.7367 -2.2805 -2.2764 -2.0337 -2.0231 5.4339 5.4443 6.6517 6.6520 7.3923 7.3936 7.8330 7.8342 k =-0.2989 0.2955 0.6425 ( 2285 PWs) bands (ev): -7.7551 -7.7551 -6.1713 -6.1695 -5.3778 -5.3761 -4.7081 -4.7013 -2.3070 -2.3026 -2.0325 -2.0220 5.4433 5.4535 6.6964 6.6968 7.3538 7.3552 7.8321 7.8333 k =-0.3061 0.3026 0.6324 ( 2289 PWs) bands (ev): -7.7618 -7.7618 -6.1745 -6.1727 -5.3844 -5.3825 -4.6677 -4.6612 -2.3368 -2.3322 -2.0306 -2.0203 5.4546 5.4645 6.7436 6.7441 7.3116 7.3132 7.8311 7.8322 k =-0.3133 0.3097 0.6223 ( 2289 PWs) bands (ev): -7.7685 -7.7685 -6.1781 -6.1764 -5.3915 -5.3895 -4.6242 -4.6180 -2.3689 -2.3643 -2.0283 -2.0181 5.4678 5.4775 6.7920 6.7926 7.2672 7.2688 7.8300 7.8310 k =-0.3205 0.3168 0.6122 ( 2291 PWs) bands (ev): -7.7751 -7.7751 -6.1820 -6.1803 -5.3989 -5.3967 -4.5792 -4.5732 -2.4023 -2.3979 -2.0257 -2.0156 5.4826 5.4921 6.8401 6.8408 7.2222 7.2239 7.8290 7.8299 k =-0.3277 0.3239 0.6021 ( 2294 PWs) bands (ev): -7.7813 -7.7813 -6.1860 -6.1843 -5.4061 -5.4038 -4.5341 -4.5285 -2.4359 -2.4318 -2.0231 -2.0132 5.4986 5.5078 6.8858 6.8865 7.1790 7.1807 7.8281 7.8289 k =-0.3348 0.3310 0.5920 ( 2294 PWs) bands (ev): -7.7869 -7.7869 -6.1898 -6.1881 -5.4128 -5.4104 -4.4907 -4.4853 -2.4687 -2.4649 -2.0207 -2.0108 5.5152 5.5243 6.9259 6.9266 7.1413 7.1429 7.8275 7.8282 k =-0.3420 0.3381 0.5819 ( 2292 PWs) bands (ev): -7.7919 -7.7919 -6.1933 -6.1916 -5.4189 -5.4164 -4.4503 -4.4452 -2.4993 -2.4960 -2.0185 -2.0086 5.5317 5.5406 6.9547 6.9551 7.1148 7.1163 7.8270 7.8276 k =-0.3492 0.3452 0.5718 ( 2291 PWs) bands (ev): -7.7961 -7.7961 -6.1964 -6.1946 -5.4241 -5.4215 -4.4147 -4.4098 -2.5266 -2.5238 -2.0166 -2.0068 5.5471 5.5559 6.9648 6.9649 7.1070 7.1083 7.8266 7.8271 k =-0.3564 0.3523 0.5617 ( 2296 PWs) bands (ev): -7.7995 -7.7995 -6.1988 -6.1971 -5.4283 -5.4256 -4.3851 -4.3805 -2.5493 -2.5471 -2.0150 -2.0053 5.5605 5.5691 6.9576 6.9578 7.1159 7.1171 7.8263 7.8267 k =-0.3636 0.3594 0.5516 ( 2294 PWs) bands (ev): -7.8019 -7.8019 -6.2007 -6.1989 -5.4313 -5.4286 -4.3630 -4.3586 -2.5663 -2.5648 -2.0139 -2.0042 5.5709 5.5794 6.9449 6.9452 7.1301 7.1313 7.8260 7.8265 k =-0.3707 0.3665 0.5415 ( 2295 PWs) bands (ev): -7.8034 -7.8034 -6.2018 -6.2001 -5.4332 -5.4304 -4.3492 -4.3449 -2.5768 -2.5760 -2.0132 -2.0036 5.5775 5.5860 6.9350 6.9352 7.1411 7.1422 7.8259 7.8263 k =-0.3779 0.3736 0.5314 ( 2297 PWs) bands (ev): -7.8039 -7.8039 -6.2022 -6.2004 -5.4338 -5.4311 -4.3446 -4.3404 -2.5801 -2.5800 -2.0130 -2.0034 5.5798 5.5882 6.9315 6.9315 7.1451 7.1462 7.8259 7.8263 k =-0.3779 0.3736 0.5314 ( 2297 PWs) bands (ev): -7.8039 -7.8039 -6.2022 -6.2004 -5.4338 -5.4311 -4.3446 -4.3404 -2.5801 -2.5800 -2.0130 -2.0034 5.5798 5.5882 6.9315 6.9315 7.1451 7.1462 7.8259 7.8263 k =-0.3708 0.3665 0.5214 ( 2295 PWs) bands (ev): -7.8190 -7.8190 -6.1985 -6.1967 -5.4468 -5.4439 -4.3242 -4.3199 -2.5662 -2.5661 -1.9794 -1.9695 5.5198 5.5283 6.8900 6.8900 7.1849 7.1862 7.8053 7.8053 k =-0.3637 0.3595 0.5114 ( 2297 PWs) bands (ev): -7.8380 -7.8379 -6.1948 -6.1930 -5.4534 -5.4505 -4.3014 -4.2971 -2.5519 -2.5517 -1.9497 -1.9396 5.4591 5.4675 6.8483 6.8483 7.2325 7.2340 7.7780 7.7784 k =-0.3565 0.3524 0.5013 ( 2293 PWs) bands (ev): -7.8609 -7.8609 -6.1905 -6.1887 -5.4536 -5.4506 -4.2763 -4.2719 -2.5371 -2.5369 -1.9238 -1.9135 5.3977 5.4060 6.8066 6.8066 7.2870 7.2885 7.7460 7.7469 k =-0.3494 0.3454 0.4913 ( 2289 PWs) bands (ev): -7.8880 -7.8880 -6.1851 -6.1833 -5.4478 -5.4449 -4.2491 -4.2447 -2.5218 -2.5217 -1.9019 -1.8914 5.3361 5.3443 6.7652 6.7652 7.3457 7.3471 7.7123 7.7140 k =-0.3423 0.3383 0.4813 ( 2301 PWs) bands (ev): -7.9194 -7.9194 -6.1778 -6.1760 -5.4365 -5.4336 -4.2200 -4.2155 -2.5063 -2.5061 -1.8839 -1.8733 5.2743 5.2824 6.7241 6.7241 7.4028 7.4037 7.6834 7.6861 k =-0.3351 0.3313 0.4712 ( 2301 PWs) bands (ev): -7.9551 -7.9551 -6.1679 -6.1662 -5.4201 -5.4172 -4.1889 -4.1844 -2.4904 -2.4903 -1.8697 -1.8589 5.2127 5.2207 6.6835 6.6835 7.4424 7.4424 7.6753 7.6794 k =-0.3280 0.3242 0.4612 ( 2301 PWs) bands (ev): -7.9948 -7.9948 -6.1551 -6.1534 -5.3991 -5.3963 -4.1561 -4.1515 -2.4743 -2.4741 -1.8591 -1.8481 5.1515 5.1594 6.6435 6.6435 7.4428 7.4432 7.7094 7.7144 k =-0.3209 0.3172 0.4512 ( 2299 PWs) bands (ev): -8.0384 -8.0384 -6.1389 -6.1372 -5.3741 -5.3714 -4.1216 -4.1168 -2.4579 -2.4578 -1.8520 -1.8409 5.0911 5.0988 6.6043 6.6043 7.4097 7.4100 7.7807 7.7860 k =-0.3137 0.3101 0.4412 ( 2295 PWs) bands (ev): -8.0855 -8.0855 -6.1191 -6.1175 -5.3456 -5.3429 -4.0854 -4.0805 -2.4415 -2.4413 -1.8482 -1.8370 5.0316 5.0392 6.5658 6.5658 7.3599 7.3599 7.8714 7.8768 k =-0.3066 0.3031 0.4311 ( 2295 PWs) bands (ev): -8.1359 -8.1359 -6.0956 -6.0941 -5.3141 -5.3115 -4.0477 -4.0426 -2.4249 -2.4247 -1.8475 -1.8362 4.9732 4.9807 6.5281 6.5281 7.3017 7.3020 7.9366 7.9371 k =-0.2995 0.2960 0.4211 ( 2299 PWs) bands (ev): -8.1890 -8.1890 -6.0686 -6.0671 -5.2799 -5.2774 -4.0084 -4.0032 -2.4083 -2.4081 -1.8497 -1.8383 4.9162 4.9235 6.4911 6.4911 7.2391 7.2396 7.8516 7.8516 k =-0.2924 0.2890 0.4111 ( 2303 PWs) bands (ev): -8.2445 -8.2445 -6.0380 -6.0366 -5.2434 -5.2410 -3.9677 -3.9623 -2.3917 -2.3916 -1.8545 -1.8431 4.8608 4.8680 6.4547 6.4547 7.1736 7.1744 7.7703 7.7703 k =-0.2852 0.2819 0.4011 ( 2305 PWs) bands (ev): -8.3019 -8.3019 -6.0040 -6.0027 -5.2050 -5.2026 -3.9255 -3.9200 -2.3752 -2.3750 -1.8616 -1.8502 4.8071 4.8142 6.4189 6.4189 7.1063 7.1072 7.6936 7.6936 k =-0.2781 0.2749 0.3910 ( 2301 PWs) bands (ev): -8.3609 -8.3609 -5.9668 -5.9655 -5.1648 -5.1626 -3.8818 -3.8761 -2.3587 -2.3585 -1.8709 -1.8594 4.7554 4.7623 6.3835 6.3835 7.0377 7.0388 7.6218 7.6218 k =-0.2710 0.2678 0.3810 ( 2297 PWs) bands (ev): -8.4211 -8.4211 -5.9267 -5.9254 -5.1233 -5.1212 -3.8368 -3.8310 -2.3424 -2.3422 -1.8820 -1.8704 4.7057 4.7124 6.3482 6.3482 6.9683 6.9695 7.5553 7.5553 k =-0.2638 0.2608 0.3710 ( 2297 PWs) bands (ev): -8.4822 -8.4822 -5.8838 -5.8826 -5.0805 -5.0785 -3.7905 -3.7844 -2.3264 -2.3262 -1.8946 -1.8831 4.6582 4.6648 6.3130 6.3130 6.8984 6.8997 7.4945 7.4945 k =-0.2567 0.2538 0.3610 ( 2301 PWs) bands (ev): -8.5438 -8.5438 -5.8385 -5.8373 -5.0369 -5.0350 -3.7429 -3.7366 -2.3106 -2.3103 -1.9087 -1.8971 4.6129 4.6194 6.2774 6.2774 6.8282 6.8295 7.4398 7.4398 k =-0.2496 0.2467 0.3509 ( 2303 PWs) bands (ev): -8.6056 -8.6056 -5.7910 -5.7898 -4.9925 -4.9907 -3.6940 -3.6876 -2.2951 -2.2948 -1.9237 -1.9121 4.5701 4.5765 6.2412 6.2412 6.7579 6.7592 7.3917 7.3917 k =-0.2424 0.2397 0.3409 ( 2307 PWs) bands (ev): -8.6674 -8.6674 -5.7415 -5.7403 -4.9476 -4.9459 -3.6439 -3.6372 -2.2799 -2.2796 -1.9395 -1.9280 4.5298 4.5360 6.2044 6.2044 6.6877 6.6891 7.3504 7.3504 k =-0.2353 0.2326 0.3309 ( 2303 PWs) bands (ev): -8.7289 -8.7288 -5.6902 -5.6890 -4.9023 -4.9006 -3.5926 -3.5857 -2.2650 -2.2647 -1.9558 -1.9443 4.4920 4.4981 6.1666 6.1666 6.6177 6.6191 7.3164 7.3164 k =-0.2282 0.2256 0.3208 ( 2303 PWs) bands (ev): -8.7899 -8.7898 -5.6375 -5.6363 -4.8569 -4.8553 -3.5402 -3.5330 -2.2506 -2.2503 -1.9725 -1.9610 4.4569 4.4629 6.1277 6.1277 6.5480 6.5494 7.2898 7.2898 k =-0.2211 0.2185 0.3108 ( 2307 PWs) bands (ev): -8.8502 -8.8502 -5.5835 -5.5824 -4.8115 -4.8100 -3.4866 -3.4792 -2.2367 -2.2363 -1.9892 -1.9777 4.4245 4.4303 6.0877 6.0877 6.4787 6.4800 7.2707 7.2707 k =-0.2139 0.2115 0.3008 ( 2311 PWs) bands (ev): -8.9097 -8.9096 -5.5286 -5.5275 -4.7662 -4.7649 -3.4319 -3.4243 -2.2232 -2.2228 -2.0058 -1.9943 4.3948 4.4005 6.0467 6.0467 6.4098 6.4110 7.2594 7.2594 k =-0.2068 0.2044 0.2908 ( 2303 PWs) bands (ev): -8.9681 -8.9681 -5.4729 -5.4718 -4.7213 -4.7200 -3.3762 -3.3683 -2.2101 -2.2096 -2.0219 -2.0106 4.3678 4.3734 6.0047 6.0047 6.3412 6.3424 7.2556 7.2556 k =-0.1997 0.1974 0.2807 ( 2289 PWs) bands (ev): -9.0254 -9.0254 -5.4166 -5.4156 -4.6768 -4.6756 -3.3195 -3.3114 -2.1976 -2.1970 -2.0374 -2.0262 4.3436 4.3491 5.9619 5.9619 6.2731 6.2742 7.2595 7.2595 k =-0.1925 0.1903 0.2707 ( 2293 PWs) bands (ev): -9.0814 -9.0814 -5.3602 -5.3592 -4.6330 -4.6319 -3.2620 -3.2537 -2.1857 -2.1850 -2.0522 -2.0411 4.3221 4.3275 5.9186 5.9186 6.2052 6.2062 7.2707 7.2707 k =-0.1854 0.1833 0.2607 ( 2293 PWs) bands (ev): -9.1361 -9.1361 -5.3038 -5.3028 -4.5899 -4.5890 -3.2038 -3.1952 -2.1743 -2.1735 -2.0660 -2.0550 4.3034 4.3086 5.8749 5.8749 6.1376 6.1385 7.2889 7.2891 k =-0.1783 0.1762 0.2507 ( 2293 PWs) bands (ev): -9.1892 -9.1892 -5.2475 -5.2466 -4.5478 -4.5469 -3.1448 -3.1360 -2.1636 -2.1626 -2.0786 -2.0679 4.2874 4.2925 5.8311 5.8311 6.0701 6.0708 7.1654 7.1677 k =-0.1711 0.1692 0.2406 ( 2293 PWs) bands (ev): -9.2408 -9.2408 -5.1918 -5.1909 -4.5067 -4.5059 -3.0852 -3.0762 -2.1536 -2.1522 -2.0899 -2.0795 4.2740 4.2790 5.7875 5.7875 6.0026 6.0030 7.0335 7.0358 k =-0.1640 0.1621 0.2306 ( 2289 PWs) bands (ev): -9.2908 -9.2908 -5.1367 -5.1359 -4.4667 -4.4660 -3.0252 -3.0160 -2.1444 -2.1423 -2.0994 -2.0897 4.2632 4.2681 5.7444 5.7444 5.9348 5.9351 6.9025 6.9047 k =-0.1569 0.1551 0.2206 ( 2285 PWs) bands (ev): -9.3390 -9.3390 -5.0826 -5.0819 -4.4279 -4.4272 -2.9649 -2.9556 -2.1363 -2.1331 -2.1068 -2.0984 4.2550 4.2597 5.7019 5.7019 5.8666 5.8667 6.7731 6.7752 k =-0.1497 0.1480 0.2106 ( 2291 PWs) bands (ev): -9.3855 -9.3855 -5.0298 -5.0291 -4.3904 -4.3899 -2.9044 -2.8950 -2.1307 -2.1245 -2.1107 -2.1054 4.2492 4.2537 5.6602 5.6602 5.7975 5.7978 6.6463 6.6482 k =-0.1426 0.1410 0.2005 ( 2283 PWs) bands (ev): -9.4301 -9.4301 -4.9783 -4.9776 -4.3543 -4.3538 -2.8440 -2.8344 -2.1292 -2.1170 -2.1101 -2.1094 4.2457 4.2501 5.6196 5.6196 5.7274 5.7281 6.5230 6.5246 k =-0.1355 0.1339 0.1905 ( 2281 PWs) bands (ev): -9.4727 -9.4727 -4.9284 -4.9278 -4.3196 -4.3192 -2.7838 -2.7742 -2.1302 -2.1158 -2.1074 -2.1044 4.2444 4.2487 5.5802 5.5802 5.6562 5.6574 6.4038 6.4051 k =-0.1284 0.1269 0.1805 ( 2277 PWs) bands (ev): -9.5135 -9.5135 -4.8804 -4.8799 -4.2864 -4.2861 -2.7240 -2.7143 -2.1310 -2.1175 -2.1007 -2.0983 4.2451 4.2493 5.5420 5.5422 5.5839 5.5854 6.2895 6.2905 k =-0.1212 0.1198 0.1705 ( 2277 PWs) bands (ev): -9.5522 -9.5522 -4.8344 -4.8339 -4.2549 -4.2546 -2.6650 -2.6553 -2.1307 -2.1178 -2.0942 -2.0922 4.2478 4.2517 5.5031 5.5044 5.5126 5.5133 6.1808 6.1813 k =-0.1141 0.1128 0.1604 ( 2277 PWs) bands (ev): -9.5889 -9.5889 -4.7907 -4.7903 -4.2250 -4.2248 -2.6068 -2.5972 -2.1289 -2.1165 -2.0881 -2.0864 4.2520 4.2558 5.4344 5.4370 5.4715 5.4717 6.0781 6.0782 k =-0.1070 0.1057 0.1504 ( 2285 PWs) bands (ev): -9.6236 -9.6236 -4.7493 -4.7490 -4.1969 -4.1967 -2.5499 -2.5404 -2.1258 -2.1137 -2.0824 -2.0809 4.2576 4.2611 5.3592 5.3621 5.4381 5.4383 5.9813 5.9816 k =-0.0998 0.0987 0.1404 ( 2285 PWs) bands (ev): -9.6561 -9.6561 -4.7104 -4.7101 -4.1704 -4.1702 -2.4945 -2.4851 -2.1212 -2.1095 -2.0773 -2.0759 4.2642 4.2675 5.2841 5.2872 5.4068 5.4069 5.8906 5.8913 k =-0.0927 0.0916 0.1303 ( 2287 PWs) bands (ev): -9.6865 -9.6865 -4.6741 -4.6739 -4.1456 -4.1454 -2.4409 -2.4316 -2.1154 -2.1041 -2.0725 -2.0711 4.2714 4.2745 5.2101 5.2134 5.3774 5.3774 5.8061 5.8070 k =-0.0856 0.0846 0.1203 ( 2291 PWs) bands (ev): -9.7147 -9.7147 -4.6405 -4.6403 -4.1226 -4.1225 -2.3893 -2.3803 -2.1085 -2.0976 -2.0681 -2.0668 4.2788 4.2815 5.1387 5.1421 5.3499 5.3500 5.7272 5.7283 k =-0.0784 0.0775 0.1103 ( 2295 PWs) bands (ev): -9.7408 -9.7408 -4.6096 -4.6095 -4.1014 -4.1013 -2.3401 -2.3315 -2.1008 -2.0904 -2.0642 -2.0628 4.2857 4.2881 5.0714 5.0746 5.3245 5.3245 5.6536 5.6549 k =-0.0713 0.0705 0.1003 ( 2299 PWs) bands (ev): -9.7647 -9.7647 -4.5815 -4.5814 -4.0821 -4.0820 -2.2938 -2.2855 -2.0926 -2.0825 -2.0605 -2.0591 4.2915 4.2935 5.0097 5.0127 5.3011 5.3011 5.5849 5.5862 k =-0.0642 0.0634 0.0902 ( 2291 PWs) bands (ev): -9.7863 -9.7863 -4.5561 -4.5560 -4.0644 -4.0644 -2.2504 -2.2426 -2.0840 -2.0745 -2.0570 -2.0555 4.2955 4.2971 4.9551 4.9578 5.2798 5.2799 5.5208 5.5221 k =-0.0570 0.0564 0.0802 ( 2287 PWs) bands (ev): -9.8057 -9.8057 -4.5335 -4.5335 -4.0486 -4.0485 -2.2106 -2.2033 -2.0756 -2.0667 -2.0535 -2.0521 4.2969 4.2981 4.9091 4.9113 5.2607 5.2607 5.4610 5.4623 k =-0.0499 0.0493 0.0702 ( 2283 PWs) bands (ev): -9.8228 -9.8228 -4.5137 -4.5137 -4.0346 -4.0346 -2.1745 -2.1678 -2.0677 -2.0598 -2.0496 -2.0485 4.2953 4.2961 4.8726 4.8743 5.2438 5.2438 5.4057 5.4067 k =-0.0428 0.0423 0.0602 ( 2275 PWs) bands (ev): -9.8377 -9.8377 -4.4966 -4.4966 -4.0225 -4.0225 -2.1425 -2.1365 -2.0609 -2.0547 -2.0447 -2.0446 4.2907 4.2911 4.8458 4.8471 5.2290 5.2291 5.3548 5.3558 k =-0.0357 0.0352 0.0501 ( 2275 PWs) bands (ev): -9.8503 -9.8503 -4.4822 -4.4822 -4.0122 -4.0122 -2.1151 -2.1098 -2.0556 -2.0512 -2.0401 -2.0391 4.2836 4.2836 4.8283 4.8291 5.2165 5.2165 5.3090 5.3097 k =-0.0285 0.0282 0.0401 ( 2275 PWs) bands (ev): -9.8607 -9.8607 -4.4706 -4.4706 -4.0039 -4.0039 -2.0926 -2.0881 -2.0515 -2.0486 -2.0353 -2.0336 4.2749 4.2750 4.8187 4.8191 5.2062 5.2062 5.2688 5.2694 k =-0.0214 0.0211 0.0301 ( 2271 PWs) bands (ev): -9.8687 -9.8687 -4.4615 -4.4615 -3.9973 -3.9973 -2.0755 -2.0720 -2.0478 -2.0461 -2.0307 -2.0289 4.2662 4.2664 4.8149 4.8151 5.1981 5.1981 5.2355 5.2359 k =-0.0143 0.0141 0.0201 ( 2257 PWs) bands (ev): -9.8744 -9.8744 -4.4550 -4.4550 -3.9925 -3.9925 -2.0642 -2.0621 -2.0439 -2.0431 -2.0268 -2.0254 4.2589 4.2592 4.8147 4.8147 5.1920 5.1920 5.2104 5.2106 k =-0.0071 0.0070 0.0100 ( 2261 PWs) bands (ev): -9.8778 -9.8778 -4.4512 -4.4512 -3.9898 -3.9898 -2.0585 -2.0576 -2.0404 -2.0402 -2.0241 -2.0234 4.2541 4.2543 4.8156 4.8156 5.1872 5.1873 5.1956 5.1957 k = 0.0000 0.0000 0.0000 ( 2261 PWs) bands (ev): -9.8790 -9.8790 -4.4499 -4.4499 -3.9888 -3.9888 -2.0567 -2.0567 -2.0390 -2.0390 -2.0229 -2.0229 4.2525 4.2525 4.8162 4.8162 5.1845 5.1845 5.1917 5.1917 k = 0.0000 0.0000 0.0000 ( 2261 PWs) bands (ev): -9.8790 -9.8790 -4.4499 -4.4499 -3.9888 -3.9888 -2.0567 -2.0567 -2.0390 -2.0390 -2.0229 -2.0229 4.2525 4.2525 4.8162 4.8162 5.1845 5.1845 5.1917 5.1917 k = 0.0100 0.0101-0.0000 ( 2261 PWs) bands (ev): -9.8778 -9.8778 -4.4515 -4.4515 -3.9902 -3.9902 -2.0574 -2.0574 -2.0397 -2.0397 -2.0238 -2.0238 4.2530 4.2530 4.8211 4.8211 5.1860 5.1860 5.1932 5.1932 k = 0.0200 0.0202-0.0000 ( 2261 PWs) bands (ev): -9.8742 -9.8742 -4.4560 -4.4560 -3.9943 -3.9943 -2.0598 -2.0598 -2.0420 -2.0420 -2.0266 -2.0266 4.2546 4.2546 4.8355 4.8355 5.1905 5.1905 5.1978 5.1978 k = 0.0300 0.0303-0.0000 ( 2261 PWs) bands (ev): -9.8683 -9.8683 -4.4635 -4.4635 -4.0011 -4.0011 -2.0636 -2.0636 -2.0457 -2.0457 -2.0314 -2.0314 4.2577 4.2577 4.8591 4.8591 5.1980 5.1980 5.2053 5.2053 k = 0.0400 0.0405-0.0000 ( 2261 PWs) bands (ev): -9.8600 -9.8600 -4.4740 -4.4740 -4.0105 -4.0105 -2.0690 -2.0690 -2.0509 -2.0509 -2.0383 -2.0383 4.2627 4.2627 4.8913 4.8913 5.2085 5.2085 5.2158 5.2158 k = 0.0500 0.0506-0.0000 ( 2261 PWs) bands (ev): -9.8493 -9.8493 -4.4874 -4.4874 -4.0223 -4.0223 -2.0759 -2.0759 -2.0576 -2.0576 -2.0474 -2.0474 4.2703 4.2703 4.9313 4.9313 5.2220 5.2220 5.2292 5.2292 k = 0.0600 0.0607-0.0000 ( 2253 PWs) bands (ev): -9.8362 -9.8362 -4.5037 -4.5037 -4.0364 -4.0364 -2.0844 -2.0844 -2.0655 -2.0655 -2.0587 -2.0587 4.2808 4.2808 4.9783 4.9783 5.2385 5.2385 5.2457 5.2457 k = 0.0700 0.0708-0.0000 ( 2253 PWs) bands (ev): -9.8208 -9.8208 -4.5229 -4.5229 -4.0526 -4.0526 -2.0949 -2.0949 -2.0749 -2.0749 -2.0723 -2.0723 4.2948 4.2948 5.0314 5.0314 5.2578 5.2578 5.2650 5.2650 k = 0.0800 0.0809-0.0000 ( 2261 PWs) bands (ev): -9.8031 -9.8031 -4.5448 -4.5448 -4.0707 -4.0707 -2.1077 -2.1077 -2.0878 -2.0878 -2.0856 -2.0856 4.3127 4.3127 5.0898 5.0898 5.2800 5.2800 5.2871 5.2871 k = 0.0900 0.0910-0.0000 ( 2285 PWs) bands (ev): -9.7830 -9.7830 -4.5695 -4.5695 -4.0905 -4.0905 -2.1241 -2.1241 -2.1043 -2.1043 -2.0976 -2.0976 4.3346 4.3346 5.1526 5.1526 5.3049 5.3049 5.3121 5.3121 k = 0.1000 0.1012-0.0000 ( 2289 PWs) bands (ev): -9.7606 -9.7606 -4.5966 -4.5966 -4.1118 -4.1118 -2.1452 -2.1452 -2.1204 -2.1204 -2.1106 -2.1106 4.3608 4.3608 5.2187 5.2187 5.3327 5.3327 5.3398 5.3398 k = 0.1100 0.1113-0.0000 ( 2297 PWs) bands (ev): -9.7359 -9.7359 -4.6261 -4.6261 -4.1345 -4.1345 -2.1715 -2.1715 -2.1363 -2.1363 -2.1248 -2.1248 4.3914 4.3914 5.2868 5.2868 5.3632 5.3632 5.3703 5.3703 k = 0.1200 0.1214-0.0000 ( 2297 PWs) bands (ev): -9.7088 -9.7088 -4.6577 -4.6577 -4.1582 -4.1582 -2.2023 -2.2023 -2.1524 -2.1524 -2.1400 -2.1400 4.4262 4.4262 5.3554 5.3554 5.3964 5.3964 5.4034 5.4034 k = 0.1300 0.1315-0.0000 ( 2305 PWs) bands (ev): -9.6795 -9.6795 -4.6915 -4.6915 -4.1830 -4.1830 -2.2375 -2.2375 -2.1690 -2.1690 -2.1561 -2.1561 4.4650 4.4650 5.4229 5.4229 5.4322 5.4322 5.4391 5.4391 k = 0.1400 0.1416-0.0000 ( 2281 PWs) bands (ev): -9.6479 -9.6479 -4.7272 -4.7272 -4.2082 -4.2082 -2.2770 -2.2770 -2.1862 -2.1862 -2.1730 -2.1730 4.5078 4.5078 5.4706 5.4706 5.4775 5.4775 5.4870 5.4870 k = 0.1500 0.1517-0.0000 ( 2281 PWs) bands (ev): -9.6141 -9.6141 -4.7647 -4.7647 -4.2344 -4.2344 -2.3207 -2.3207 -2.2042 -2.2042 -2.1908 -2.1908 4.5539 4.5539 5.5114 5.5114 5.5182 5.5182 5.5457 5.5457 k = 0.1600 0.1619-0.0000 ( 2281 PWs) bands (ev): -9.5781 -9.5781 -4.8037 -4.8037 -4.2613 -4.2613 -2.3686 -2.3686 -2.2228 -2.2228 -2.2092 -2.2092 4.6029 4.6029 5.5546 5.5546 5.5614 5.5614 5.5973 5.5973 k = 0.1700 0.1720-0.0000 ( 2281 PWs) bands (ev): -9.5399 -9.5399 -4.8442 -4.8442 -4.2886 -4.2886 -2.4206 -2.4206 -2.2419 -2.2419 -2.2283 -2.2283 4.6540 4.6540 5.6002 5.6002 5.6069 5.6069 5.6416 5.6416 k = 0.1800 0.1821-0.0000 ( 2281 PWs) bands (ev): -9.4995 -9.4995 -4.8859 -4.8859 -4.3164 -4.3164 -2.4767 -2.4767 -2.2615 -2.2615 -2.2479 -2.2479 4.7066 4.7066 5.6480 5.6480 5.6546 5.6546 5.6801 5.6801 k = 0.1900 0.1922 0.0000 ( 2281 PWs) bands (ev): -9.4571 -9.4571 -4.9287 -4.9287 -4.3444 -4.3444 -2.5365 -2.5365 -2.2815 -2.2815 -2.2678 -2.2678 4.7598 4.7598 5.6979 5.6979 5.7045 5.7045 5.7158 5.7158 k = 0.2000 0.2023-0.0000 ( 2285 PWs) bands (ev): -9.4125 -9.4125 -4.9724 -4.9724 -4.3728 -4.3728 -2.6000 -2.6000 -2.3019 -2.3019 -2.2881 -2.2881 4.8127 4.8127 5.7487 5.7487 5.7533 5.7533 5.7565 5.7565 k = 0.2100 0.2124 0.0000 ( 2273 PWs) bands (ev): -9.3659 -9.3659 -5.0170 -5.0170 -4.4012 -4.4012 -2.6667 -2.6667 -2.3224 -2.3224 -2.3087 -2.3087 4.8645 4.8645 5.7916 5.7916 5.8048 5.8048 5.8106 5.8106 k = 0.2200 0.2226-0.0000 ( 2273 PWs) bands (ev): -9.3172 -9.3172 -5.0622 -5.0622 -4.4298 -4.4298 -2.7366 -2.7366 -2.3431 -2.3431 -2.3294 -2.3294 4.9145 4.9145 5.8386 5.8386 5.8607 5.8607 5.8665 5.8665 k = 0.2300 0.2327-0.0000 ( 2273 PWs) bands (ev): -9.2666 -9.2666 -5.1081 -5.1081 -4.4585 -4.4585 -2.8091 -2.8091 -2.3639 -2.3639 -2.3502 -2.3502 4.9624 4.9624 5.8938 5.8938 5.9186 5.9186 5.9243 5.9243 k = 0.2400 0.2428-0.0000 ( 2273 PWs) bands (ev): -9.2141 -9.2141 -5.1545 -5.1545 -4.4872 -4.4872 -2.8840 -2.8840 -2.3846 -2.3846 -2.3709 -2.3709 5.0082 5.0082 5.9578 5.9578 5.9784 5.9784 5.9838 5.9838 k = 0.2500 0.2529-0.0000 ( 2281 PWs) bands (ev): -9.1598 -9.1598 -5.2013 -5.2013 -4.5158 -4.5158 -2.9609 -2.9609 -2.4053 -2.4053 -2.3916 -2.3916 5.0522 5.0522 6.0300 6.0300 6.0407 6.0407 6.0448 6.0448 k = 0.2600 0.2630-0.0000 ( 2281 PWs) bands (ev): -9.1037 -9.1037 -5.2485 -5.2485 -4.5444 -4.5444 -3.0392 -3.0392 -2.4258 -2.4258 -2.4121 -2.4121 5.0951 5.0951 6.1003 6.1003 6.1074 6.1074 6.1150 6.1150 k = 0.2700 0.2731-0.0000 ( 2273 PWs) bands (ev): -9.0459 -9.0459 -5.2961 -5.2961 -4.5728 -4.5728 -3.1186 -3.1186 -2.4460 -2.4460 -2.4323 -2.4323 5.1374 5.1374 6.1652 6.1652 6.1713 6.1713 6.2037 6.2037 k = 0.2800 0.2833-0.0000 ( 2281 PWs) bands (ev): -8.9864 -8.9864 -5.3441 -5.3441 -4.6012 -4.6012 -3.1985 -3.1985 -2.4659 -2.4659 -2.4523 -2.4523 5.1799 5.1799 6.2306 6.2306 6.2364 6.2364 6.2994 6.2994 k = 0.2900 0.2934-0.0000 ( 2281 PWs) bands (ev): -8.9255 -8.9255 -5.3925 -5.3925 -4.6293 -4.6293 -3.2786 -3.2786 -2.4855 -2.4855 -2.4719 -2.4719 5.2233 5.2233 6.2970 6.2970 6.3025 6.3025 6.4005 6.4005 k = 0.3000 0.3035-0.0000 ( 2281 PWs) bands (ev): -8.8631 -8.8631 -5.4412 -5.4412 -4.6571 -4.6571 -3.3582 -3.3582 -2.5045 -2.5045 -2.4909 -2.4909 5.2679 5.2679 6.3643 6.3643 6.3696 6.3696 6.5052 6.5052 k = 0.3100 0.3136-0.0000 ( 2285 PWs) bands (ev): -8.7995 -8.7995 -5.4904 -5.4904 -4.6847 -4.6847 -3.4369 -3.4369 -2.5231 -2.5231 -2.5095 -2.5095 5.3144 5.3144 6.4322 6.4322 6.4373 6.4373 6.6123 6.6123 k = 0.3200 0.3237-0.0000 ( 2285 PWs) bands (ev): -8.7346 -8.7346 -5.5400 -5.5400 -4.7121 -4.7121 -3.5143 -3.5143 -2.5410 -2.5410 -2.5274 -2.5274 5.3629 5.3629 6.5006 6.5006 6.5055 6.5055 6.7199 6.7199 k = 0.3300 0.3338-0.0000 ( 2285 PWs) bands (ev): -8.6688 -8.6688 -5.5900 -5.5900 -4.7389 -4.7389 -3.5896 -3.5896 -2.5583 -2.5583 -2.5447 -2.5447 5.4137 5.4137 6.5692 6.5692 6.5739 6.5739 6.8264 6.8264 k = 0.3400 0.3440-0.0000 ( 2285 PWs) bands (ev): -8.6022 -8.6022 -5.6406 -5.6406 -4.7653 -4.7653 -3.6624 -3.6624 -2.5749 -2.5749 -2.5613 -2.5613 5.4668 5.4668 6.6378 6.6378 6.6423 6.6423 6.9298 6.9298 k = 0.3500 0.3541-0.0000 ( 2277 PWs) bands (ev): -8.5350 -8.5350 -5.6916 -5.6916 -4.7912 -4.7912 -3.7324 -3.7324 -2.5907 -2.5907 -2.5772 -2.5772 5.5223 5.5223 6.7061 6.7061 6.7104 6.7104 7.0279 7.0279 k = 0.3600 0.3642-0.0000 ( 2277 PWs) bands (ev): -8.4674 -8.4674 -5.7431 -5.7431 -4.8165 -4.8165 -3.7990 -3.7990 -2.6057 -2.6057 -2.5922 -2.5922 5.5801 5.5801 6.7737 6.7737 6.7778 6.7778 7.1181 7.1181 k = 0.3700 0.3743-0.0000 ( 2273 PWs) bands (ev): -8.3998 -8.3998 -5.7950 -5.7950 -4.8411 -4.8411 -3.8621 -3.8621 -2.6199 -2.6199 -2.6064 -2.6064 5.6402 5.6402 6.8403 6.8403 6.8441 6.8441 7.1981 7.1981 k = 0.3800 0.3844 0.0000 ( 2297 PWs) bands (ev): -8.3324 -8.3324 -5.8473 -5.8473 -4.8650 -4.8650 -3.9210 -3.9210 -2.6333 -2.6333 -2.6198 -2.6198 5.7021 5.7021 6.9053 6.9053 6.9089 6.9089 7.2653 7.2653 k = 0.3900 0.3945 0.0000 ( 2297 PWs) bands (ev): -8.2658 -8.2658 -5.8996 -5.8996 -4.8879 -4.8879 -3.9755 -3.9755 -2.6456 -2.6456 -2.6322 -2.6322 5.7659 5.7659 6.9685 6.9685 6.9719 6.9719 7.3176 7.3176 k = 0.4000 0.4047-0.0000 ( 2297 PWs) bands (ev): -8.2003 -8.2003 -5.9517 -5.9517 -4.9095 -4.9095 -4.0254 -4.0254 -2.6571 -2.6571 -2.6436 -2.6436 5.8309 5.8309 7.0293 7.0293 7.0324 7.0324 7.3537 7.3537 k = 0.4100 0.4148 0.0000 ( 2301 PWs) bands (ev): -8.1365 -8.1365 -6.0031 -6.0031 -4.9299 -4.9299 -4.0707 -4.0707 -2.6675 -2.6675 -2.6541 -2.6541 5.8968 5.8968 7.0871 7.0871 7.0899 7.0899 7.3732 7.3732 k = 0.4200 0.4249 0.0000 ( 2301 PWs) bands (ev): -8.0751 -8.0751 -6.0533 -6.0533 -4.9488 -4.9488 -4.1110 -4.1110 -2.6769 -2.6769 -2.6635 -2.6635 5.9630 5.9630 7.1413 7.1413 7.1439 7.1439 7.3770 7.3770 k = 0.4300 0.4350-0.0000 ( 2293 PWs) bands (ev): -8.0170 -8.0170 -6.1015 -6.1015 -4.9660 -4.9660 -4.1465 -4.1465 -2.6853 -2.6853 -2.6719 -2.6719 6.0286 6.0286 7.1914 7.1914 7.1938 7.1938 7.3671 7.3671 k = 0.4400 0.4451-0.0000 ( 2293 PWs) bands (ev): -7.9630 -7.9630 -6.1469 -6.1469 -4.9813 -4.9813 -4.1771 -4.1771 -2.6926 -2.6926 -2.6792 -2.6792 6.0924 6.0924 7.2365 7.2365 7.2387 7.2387 7.3462 7.3462 k = 0.4500 0.4552-0.0000 ( 2300 PWs) bands (ev): -7.9142 -7.9142 -6.1884 -6.1884 -4.9946 -4.9946 -4.2029 -4.2029 -2.6988 -2.6988 -2.6854 -2.6854 6.1532 6.1532 7.2761 7.2761 7.2781 7.2781 7.3179 7.3179 k = 0.4600 0.4654-0.0000 ( 2292 PWs) bands (ev): -7.8718 -7.8718 -6.2249 -6.2249 -5.0056 -5.0056 -4.2237 -4.2237 -2.7039 -2.7039 -2.6905 -2.6905 6.2090 6.2090 7.2856 7.2856 7.3098 7.3098 7.3114 7.3114 k = 0.4700 0.4755-0.0000 ( 2292 PWs) bands (ev): -7.8370 -7.8370 -6.2551 -6.2551 -5.0144 -5.0144 -4.2399 -4.2399 -2.7079 -2.7079 -2.6945 -2.6945 6.2573 6.2573 7.2540 7.2540 7.3364 7.3364 7.3380 7.3380 k = 0.4800 0.4856-0.0000 ( 2292 PWs) bands (ev): -7.8111 -7.8111 -6.2777 -6.2777 -5.0208 -5.0208 -4.2515 -4.2515 -2.7107 -2.7107 -2.6974 -2.6974 6.2953 6.2953 7.2270 7.2270 7.3559 7.3559 7.3574 7.3574 k = 0.4900 0.4957-0.0000 ( 2296 PWs) bands (ev): -7.7951 -7.7951 -6.2918 -6.2918 -5.0246 -5.0246 -4.2584 -4.2584 -2.7124 -2.7124 -2.6991 -2.6991 6.3197 6.3197 7.2087 7.2087 7.3677 7.3677 7.3691 7.3691 k = 0.5000 0.5058-0.0000 ( 2296 PWs) bands (ev): -7.7897 -7.7897 -6.2966 -6.2966 -5.0259 -5.0259 -4.2607 -4.2607 -2.7130 -2.7130 -2.6996 -2.6996 6.3282 6.3282 7.2022 7.2022 7.3717 7.3717 7.3731 7.3731 k = 0.5000 0.5058-0.0000 ( 2296 PWs) bands (ev): -7.7897 -7.7897 -6.2966 -6.2966 -5.0259 -5.0259 -4.2607 -4.2607 -2.7130 -2.7130 -2.6996 -2.6996 6.3282 6.3282 7.2022 7.2022 7.3717 7.3717 7.3731 7.3731 k = 0.4928 0.5129 0.0101 ( 2300 PWs) bands (ev): -7.7894 -7.7894 -6.2961 -6.2961 -5.0277 -5.0277 -4.2643 -4.2635 -2.7110 -2.7102 -2.6965 -2.6963 6.3222 6.3233 7.2002 7.2002 7.3704 7.3705 7.3786 7.3791 k = 0.4856 0.5200 0.0202 ( 2296 PWs) bands (ev): -7.7886 -7.7886 -6.2944 -6.2943 -5.0328 -5.0328 -4.2738 -4.2723 -2.7070 -2.7062 -2.6841 -2.6829 6.3059 6.3080 7.1942 7.1942 7.3649 7.3649 7.3970 7.3979 k = 0.4785 0.5271 0.0303 ( 2296 PWs) bands (ev): -7.7873 -7.7873 -6.2916 -6.2914 -5.0416 -5.0416 -4.2884 -4.2862 -2.7034 -2.7029 -2.6610 -2.6585 6.2805 6.2835 7.1846 7.1846 7.3556 7.3556 7.4260 7.4274 k = 0.4713 0.5342 0.0404 ( 2296 PWs) bands (ev): -7.7855 -7.7855 -6.2877 -6.2874 -5.0544 -5.0543 -4.3066 -4.3037 -2.6996 -2.6992 -2.6288 -2.6254 6.2476 6.2515 7.1719 7.1719 7.3426 7.3426 7.4635 7.4652 k = 0.4641 0.5413 0.0505 ( 2296 PWs) bands (ev): -7.7833 -7.7833 -6.2828 -6.2824 -5.0713 -5.0711 -4.3265 -4.3232 -2.6952 -2.6949 -2.5895 -2.5853 6.2089 6.2135 7.1569 7.1569 7.3262 7.3262 7.5072 7.5090 k = 0.4569 0.5484 0.0606 ( 2296 PWs) bands (ev): -7.7809 -7.7809 -6.2770 -6.2765 -5.0924 -5.0921 -4.3464 -4.3427 -2.6899 -2.6897 -2.5447 -2.5397 6.1660 6.1713 7.1402 7.1402 7.3064 7.3064 7.5546 7.5566 k = 0.4497 0.5555 0.0707 ( 2296 PWs) bands (ev): -7.7784 -7.7784 -6.2703 -6.2698 -5.1179 -5.1174 -4.3648 -4.3609 -2.6839 -2.6836 -2.4959 -2.4902 6.1200 6.1259 7.1229 7.1229 7.2835 7.2835 7.6035 7.6056 k = 0.4426 0.5626 0.0808 ( 2290 PWs) bands (ev): -7.7760 -7.7760 -6.2631 -6.2624 -5.1474 -5.1468 -4.3804 -4.3763 -2.6769 -2.6767 -2.4443 -2.4381 6.0718 6.0782 7.1060 7.1060 7.2576 7.2576 7.6520 7.6541 k = 0.4354 0.5697 0.0909 ( 2294 PWs) bands (ev): -7.7739 -7.7739 -6.2553 -6.2545 -5.1804 -5.1795 -4.3923 -4.3881 -2.6692 -2.6690 -2.3913 -2.3845 6.0219 6.0287 7.0904 7.0905 7.2289 7.2289 7.6980 7.7000 k = 0.4282 0.5768 0.1010 ( 2290 PWs) bands (ev): -7.7723 -7.7723 -6.2473 -6.2464 -5.2160 -5.2148 -4.4001 -4.3958 -2.6606 -2.6604 -2.3379 -2.3306 5.9707 5.9779 7.0776 7.0777 7.1978 7.1978 7.7399 7.7420 k = 0.4210 0.5839 0.1111 ( 2294 PWs) bands (ev): -7.7715 -7.7715 -6.2393 -6.2382 -5.2531 -5.2517 -4.4036 -4.3993 -2.6512 -2.6511 -2.2849 -2.2772 5.9183 5.9259 7.0684 7.0686 7.1644 7.1644 7.7762 7.7781 k = 0.4138 0.5910 0.1212 ( 2294 PWs) bands (ev): -7.7719 -7.7719 -6.2314 -6.2303 -5.2903 -5.2886 -4.4028 -4.3985 -2.6411 -2.6409 -2.2332 -2.2251 5.8648 5.8727 7.0640 7.0643 7.1290 7.1290 7.8055 7.8073 k = 0.4066 0.5981 0.1313 ( 2302 PWs) bands (ev): -7.7738 -7.7738 -6.2241 -6.2228 -5.3264 -5.3245 -4.3980 -4.3938 -2.6303 -2.6301 -2.1835 -2.1750 5.8102 5.8183 7.0655 7.0660 7.0918 7.0919 7.8269 7.8285 k = 0.3995 0.6052 0.1414 ( 2298 PWs) bands (ev): -7.7775 -7.7775 -6.2173 -6.2159 -5.3599 -5.3577 -4.3895 -4.3852 -2.6187 -2.6185 -2.1361 -2.1273 5.7544 5.7627 7.0533 7.0533 7.0738 7.0744 7.8398 7.8411 k = 0.3923 0.6123 0.1515 ( 2302 PWs) bands (ev): -7.7835 -7.7835 -6.2114 -6.2099 -5.3897 -5.3873 -4.3776 -4.3734 -2.6065 -2.6063 -2.0917 -2.0826 5.6974 5.7058 7.0135 7.0135 7.0895 7.0902 7.8438 7.8449 k = 0.3851 0.6194 0.1616 ( 2299 PWs) bands (ev): -7.7921 -7.7921 -6.2064 -6.2048 -5.4146 -5.4120 -4.3625 -4.3583 -2.5936 -2.5935 -2.0506 -2.0412 5.6391 5.6476 6.9728 6.9728 7.1131 7.1141 7.8390 7.8398 k = 0.3779 0.6265 0.1716 ( 2297 PWs) bands (ev): -7.8039 -7.8039 -6.2022 -6.2004 -5.4338 -5.4311 -4.3446 -4.3404 -2.5801 -2.5800 -2.0130 -2.0034 5.5798 5.5882 6.9315 6.9315 7.1451 7.1462 7.8259 7.8263 k = 0.3779 0.6265 0.1716 ( 2297 PWs) bands (ev): -7.8039 -7.8039 -6.2022 -6.2004 -5.4338 -5.4311 -4.3446 -4.3404 -2.5801 -2.5800 -2.0130 -2.0034 5.5798 5.5882 6.9315 6.9315 7.1451 7.1462 7.8259 7.8263 k = 0.3657 0.6224 0.1775 ( 2295 PWs) bands (ev): -7.8140 -7.8140 -6.2011 -6.1993 -5.4389 -5.4362 -4.3315 -4.3272 -2.5719 -2.5717 -1.9932 -1.9834 5.5434 5.5519 6.9042 6.9042 7.1672 7.1685 7.8107 7.8109 k = 0.3535 0.6183 0.1833 ( 2300 PWs) bands (ev): -7.8284 -7.8284 -6.2033 -6.2015 -5.4353 -5.4325 -4.3144 -4.3101 -2.5629 -2.5628 -1.9750 -1.9651 5.5039 5.5123 6.8702 6.8702 7.1905 7.1921 7.7855 7.7856 k = 0.3414 0.6143 0.1891 ( 2297 PWs) bands (ev): -7.8465 -7.8465 -6.2097 -6.2080 -5.4223 -5.4196 -4.2933 -4.2890 -2.5532 -2.5531 -1.9585 -1.9485 5.4621 5.4704 6.8295 6.8295 7.2113 7.2134 7.7537 7.7538 k = 0.3292 0.6102 0.1949 ( 2295 PWs) bands (ev): -7.8677 -7.8677 -6.2208 -6.2193 -5.4005 -5.3979 -4.2683 -4.2639 -2.5430 -2.5428 -1.9439 -1.9337 5.4190 5.4271 6.7824 6.7824 7.2235 7.2262 7.7218 7.7221 k = 0.3170 0.6061 0.2007 ( 2291 PWs) bands (ev): -7.8912 -7.8912 -6.2365 -6.2351 -5.3706 -5.3682 -4.2394 -4.2349 -2.5321 -2.5320 -1.9313 -1.9210 5.3753 5.3833 6.7296 6.7296 7.2177 7.2211 7.7000 7.7006 k = 0.3048 0.6020 0.2065 ( 2291 PWs) bands (ev): -7.9166 -7.9166 -6.2563 -6.2550 -5.3339 -5.3317 -4.2065 -4.2019 -2.5208 -2.5206 -1.9208 -1.9104 5.3316 5.3394 6.6715 6.6715 7.1856 7.1896 7.6984 7.6992 k = 0.2926 0.5979 0.2123 ( 2291 PWs) bands (ev): -7.9434 -7.9434 -6.2793 -6.2782 -5.2919 -5.2898 -4.1696 -4.1649 -2.5090 -2.5088 -1.9125 -1.9020 5.2886 5.2963 6.6092 6.6092 7.1253 7.1296 7.7205 7.7214 k = 0.2804 0.5939 0.2181 ( 2294 PWs) bands (ev): -7.9711 -7.9711 -6.3049 -6.3039 -5.2459 -5.2440 -4.1289 -4.1240 -2.4968 -2.4967 -1.9065 -1.8959 5.2467 5.2542 6.5433 6.5433 7.0423 7.0467 7.7626 7.7634 k = 0.2682 0.5898 0.2239 ( 2292 PWs) bands (ev): -7.9994 -7.9994 -6.3322 -6.3314 -5.1971 -5.1954 -4.0842 -4.0792 -2.4843 -2.4842 -1.9029 -1.8922 5.2062 5.2134 6.4749 6.4749 6.9437 6.9482 7.8191 7.8198 k = 0.2560 0.5857 0.2297 ( 2290 PWs) bands (ev): -8.0279 -8.0279 -6.3606 -6.3599 -5.1469 -5.1453 -4.0356 -4.0304 -2.4716 -2.4714 -1.9017 -1.8909 5.1672 5.1743 6.4047 6.4047 6.8354 6.8399 7.8856 7.8861 k = 0.2438 0.5816 0.2355 ( 2288 PWs) bands (ev): -8.0563 -8.0563 -6.3895 -6.3889 -5.0961 -5.0947 -3.9833 -3.9780 -2.4587 -2.4585 -1.9029 -1.8921 5.1298 5.1366 6.3337 6.3337 6.7217 6.7261 7.9589 7.9593 k = 0.2316 0.5775 0.2413 ( 2290 PWs) bands (ev): -8.0844 -8.0843 -6.4186 -6.4181 -5.0455 -5.0443 -3.9275 -3.9220 -2.4457 -2.4456 -1.9066 -1.8957 5.0938 5.1005 6.2624 6.2624 6.6058 6.6101 8.0369 8.0371 k = 0.2194 0.5735 0.2471 ( 2290 PWs) bands (ev): -8.1119 -8.1119 -6.4474 -6.4470 -4.9959 -4.9948 -3.8684 -3.8627 -2.4327 -2.4326 -1.9127 -1.9018 5.0591 5.0655 6.1917 6.1917 6.4901 6.4943 8.1176 8.1178 k = 0.2072 0.5694 0.2529 ( 2292 PWs) bands (ev): -8.1387 -8.1387 -6.4756 -6.4753 -4.9476 -4.9467 -3.8064 -3.8005 -2.4198 -2.4196 -1.9212 -1.9103 5.0253 5.0314 6.1221 6.1221 6.3767 6.3808 8.1988 8.1991 k = 0.1951 0.5653 0.2587 ( 2294 PWs) bands (ev): -8.1646 -8.1646 -6.5030 -6.5027 -4.9011 -4.9003 -3.7418 -3.7357 -2.4071 -2.4069 -1.9320 -1.9211 4.9918 4.9977 6.0541 6.0542 6.2675 6.2715 8.2779 8.2783 k = 0.1829 0.5612 0.2645 ( 2296 PWs) bands (ev): -8.1895 -8.1895 -6.5294 -6.5292 -4.8568 -4.8560 -3.6751 -3.6689 -2.3945 -2.3943 -1.9450 -1.9341 4.9582 4.9637 5.9883 5.9884 6.1642 6.1681 8.3506 8.3512 k = 0.1707 0.5571 0.2703 ( 2292 PWs) bands (ev): -8.2132 -8.2132 -6.5546 -6.5544 -4.8147 -4.8140 -3.6068 -3.6005 -2.3823 -2.3821 -1.9602 -1.9494 4.9237 4.9290 5.9251 5.9251 6.0683 6.0720 8.4100 8.4111 k = 0.1585 0.5531 0.2761 ( 2293 PWs) bands (ev): -8.2357 -8.2356 -6.5785 -6.5784 -4.7750 -4.7744 -3.5376 -3.5310 -2.3705 -2.3703 -1.9774 -1.9666 4.8879 4.8928 5.8648 5.8648 5.9810 5.9846 8.4472 8.4488 k = 0.1463 0.5490 0.2819 ( 2294 PWs) bands (ev): -8.2568 -8.2567 -6.6010 -6.6009 -4.7379 -4.7374 -3.4679 -3.4613 -2.3592 -2.3589 -1.9964 -1.9858 4.8502 4.8548 5.8078 5.8078 5.9034 5.9068 8.4550 8.4571 k = 0.1341 0.5449 0.2877 ( 2296 PWs) bands (ev): -8.2764 -8.2764 -6.6219 -6.6218 -4.7034 -4.7030 -3.3985 -3.3917 -2.3484 -2.3482 -2.0171 -2.0067 4.8106 4.8148 5.7543 5.7544 5.8361 5.8394 8.4347 8.4370 k = 0.1219 0.5408 0.2935 ( 2302 PWs) bands (ev): -8.2946 -8.2946 -6.6413 -6.6412 -4.6716 -4.6713 -3.3300 -3.3231 -2.3383 -2.3381 -2.0393 -2.0291 4.7691 4.7730 5.7047 5.7047 5.7793 5.7824 8.3951 8.3974 k = 0.1097 0.5367 0.2993 ( 2300 PWs) bands (ev): -8.3112 -8.3112 -6.6589 -6.6589 -4.6426 -4.6423 -3.2630 -3.2562 -2.3290 -2.3286 -2.0626 -2.0527 4.7266 4.7300 5.6591 5.6592 5.7327 5.7357 8.3457 8.3479 k = 0.0975 0.5327 0.3051 ( 2302 PWs) bands (ev): -8.3261 -8.3261 -6.6749 -6.6749 -4.6163 -4.6161 -3.1984 -3.1916 -2.3204 -2.3200 -2.0868 -2.0773 4.6838 4.6869 5.6179 5.6179 5.6955 5.6983 8.2929 8.2949 k = 0.0853 0.5286 0.3109 ( 2307 PWs) bands (ev): -8.3395 -8.3395 -6.6891 -6.6891 -4.5930 -4.5928 -3.1370 -3.1303 -2.3127 -2.3123 -2.1114 -2.1024 4.6421 4.6447 5.5811 5.5811 5.6667 5.6692 8.2409 8.2427 k = 0.0731 0.5245 0.3167 ( 2310 PWs) bands (ev): -8.3511 -8.3511 -6.7015 -6.7014 -4.5726 -4.5724 -3.0796 -3.0732 -2.3059 -2.3054 -2.1358 -2.1275 4.6027 4.6050 5.5489 5.5489 5.6450 5.6472 8.1924 8.1939 k = 0.0610 0.5204 0.3225 ( 2306 PWs) bands (ev): -8.3609 -8.3609 -6.7120 -6.7119 -4.5552 -4.5550 -3.0272 -3.0213 -2.3000 -2.2996 -2.1593 -2.1519 4.5669 4.5688 5.5214 5.5214 5.6293 5.6311 8.1490 8.1504 k = 0.0488 0.5164 0.3283 ( 2304 PWs) bands (ev): -8.3690 -8.3690 -6.7206 -6.7206 -4.5408 -4.5407 -2.9812 -2.9759 -2.2952 -2.2947 -2.1810 -2.1746 4.5360 4.5375 5.4988 5.4988 5.6181 5.6197 8.1121 8.1132 k = 0.0366 0.5123 0.3341 ( 2306 PWs) bands (ev): -8.3754 -8.3754 -6.7273 -6.7273 -4.5296 -4.5295 -2.9428 -2.9384 -2.2914 -2.2910 -2.1997 -2.1946 4.5109 4.5120 5.4811 5.4811 5.6107 5.6119 8.0825 8.0834 k = 0.0244 0.5082 0.3399 ( 2308 PWs) bands (ev): -8.3799 -8.3799 -6.7322 -6.7321 -4.5216 -4.5215 -2.9135 -2.9103 -2.2888 -2.2883 -2.2141 -2.2106 4.4925 4.4932 5.4684 5.4684 5.6060 5.6068 8.0610 8.0615 k = 0.0122 0.5041 0.3457 ( 2306 PWs) bands (ev): -8.3826 -8.3826 -6.7350 -6.7350 -4.5168 -4.5167 -2.8948 -2.8931 -2.2871 -2.2869 -2.2230 -2.2212 4.4812 4.4816 5.4608 5.4608 5.6036 5.6040 8.0479 8.0482 k = 0.0000 0.5000 0.3515 ( 2304 PWs) bands (ev): -8.3835 -8.3835 -6.7360 -6.7360 -4.5151 -4.5151 -2.8878 -2.8878 -2.2865 -2.2865 -2.2254 -2.2254 4.4776 4.4776 5.4583 5.4583 5.6029 5.6029 8.0437 8.0437 k = 0.0000 0.5000 0.3515 ( 2304 PWs) bands (ev): -8.3835 -8.3835 -6.7360 -6.7360 -4.5151 -4.5151 -2.8878 -2.8878 -2.2865 -2.2865 -2.2254 -2.2254 4.4776 4.4776 5.4583 5.4583 5.6029 5.6029 8.0437 8.0437 k = 0.0071 0.4930 0.3616 ( 2306 PWs) bands (ev): -8.3826 -8.3826 -6.7351 -6.7350 -4.5171 -4.5171 -2.8968 -2.8949 -2.2823 -2.2792 -2.2260 -2.2245 4.4792 4.4792 5.4516 5.4546 5.6130 5.6154 8.0393 8.0396 k = 0.0143 0.4859 0.3716 ( 2306 PWs) bands (ev): -8.3798 -8.3798 -6.7323 -6.7323 -4.5231 -4.5230 -2.9208 -2.9172 -2.2683 -2.2616 -2.2265 -2.2222 4.4838 4.4839 5.4393 5.4442 5.6422 5.6458 8.0267 8.0272 k = 0.0214 0.4789 0.3817 ( 2300 PWs) bands (ev): -8.3751 -8.3751 -6.7276 -6.7276 -4.5330 -4.5328 -2.9573 -2.9524 -2.2506 -2.2375 -2.2256 -2.2143 4.4914 4.4915 5.4274 5.4334 5.6842 5.6883 8.0058 8.0065 k = 0.0286 0.4718 0.3917 ( 2300 PWs) bands (ev): -8.3687 -8.3687 -6.7212 -6.7211 -4.5468 -4.5466 -3.0034 -2.9976 -2.2405 -2.2297 -2.2032 -2.1924 4.5014 4.5016 5.4193 5.4261 5.7353 5.7395 7.9769 7.9778 k = 0.0357 0.4647 0.4017 ( 2298 PWs) bands (ev): -8.3603 -8.3603 -6.7129 -6.7128 -4.5644 -4.5641 -3.0569 -3.0505 -2.2376 -2.2301 -2.1692 -2.1598 4.5135 4.5138 5.4170 5.4243 5.7938 5.7978 7.9402 7.9412 k = 0.0429 0.4577 0.4118 ( 2300 PWs) bands (ev): -8.3502 -8.3502 -6.7028 -6.7028 -4.5857 -4.5854 -3.1157 -3.1089 -2.2370 -2.2308 -2.1329 -2.1234 4.5271 4.5274 5.4215 5.4292 5.8586 5.8625 7.8961 7.8973 k = 0.0500 0.4506 0.4218 ( 2298 PWs) bands (ev): -8.3383 -8.3383 -6.6910 -6.6909 -4.6108 -4.6104 -3.1785 -3.1715 -2.2370 -2.2314 -2.0960 -2.0862 4.5415 4.5420 5.4336 5.4416 5.9294 5.9331 7.8452 7.8465 k = 0.0571 0.4435 0.4319 ( 2300 PWs) bands (ev): -8.3247 -8.3247 -6.6775 -6.6774 -4.6393 -4.6389 -3.2443 -3.2372 -2.2371 -2.2318 -2.0596 -2.0494 4.5562 4.5570 5.4538 5.4621 6.0057 6.0091 7.7880 7.7894 k = 0.0643 0.4365 0.4419 ( 2300 PWs) bands (ev): -8.3094 -8.3094 -6.6622 -6.6621 -4.6713 -4.6707 -3.3124 -3.3053 -2.2370 -2.2317 -2.0243 -2.0139 4.5707 4.5717 5.4824 5.4909 6.0871 6.0903 7.7254 7.7268 k = 0.0714 0.4294 0.4520 ( 2300 PWs) bands (ev): -8.2924 -8.2924 -6.6454 -6.6452 -4.7064 -4.7058 -3.3821 -3.3750 -2.2363 -2.2311 -1.9908 -1.9801 4.5846 4.5859 5.5197 5.5283 6.1734 6.1764 7.6580 7.6594 k = 0.0786 0.4224 0.4620 ( 2298 PWs) bands (ev): -8.2738 -8.2738 -6.6269 -6.6268 -4.7445 -4.7438 -3.4531 -3.4459 -2.2351 -2.2298 -1.9593 -1.9484 4.5976 4.5992 5.5655 5.5742 6.2643 6.2670 7.5868 7.5882 k = 0.0857 0.4153 0.4720 ( 2298 PWs) bands (ev): -8.2536 -8.2536 -6.6071 -6.6069 -4.7852 -4.7844 -3.5249 -3.5178 -2.2331 -2.2277 -1.9301 -1.9191 4.6097 4.6116 5.6196 5.6283 6.3592 6.3618 7.5127 7.5140 k = 0.0929 0.4082 0.4821 ( 2296 PWs) bands (ev): -8.2320 -8.2320 -6.5857 -6.5855 -4.8283 -4.8274 -3.5972 -3.5902 -2.2302 -2.2248 -1.9035 -1.8923 4.6209 4.6232 5.6815 5.6901 6.4578 6.4602 7.4365 7.4378 k = 0.1000 0.4012 0.4921 ( 2294 PWs) bands (ev): -8.2090 -8.2090 -6.5632 -6.5629 -4.8734 -4.8724 -3.6700 -3.6630 -2.2264 -2.2209 -1.8795 -1.8682 4.6314 4.6340 5.7505 5.7590 6.5595 6.5616 7.3594 7.3607 k = 0.1071 0.3941 0.5022 ( 2290 PWs) bands (ev): -8.1846 -8.1846 -6.5394 -6.5391 -4.9202 -4.9190 -3.7428 -3.7359 -2.2216 -2.2159 -1.8581 -1.8467 4.6414 4.6444 5.8257 5.8342 6.6631 6.6651 7.2829 7.2841 k = 0.1143 0.3871 0.5122 ( 2288 PWs) bands (ev): -8.1591 -8.1591 -6.5146 -6.5142 -4.9681 -4.9669 -3.8156 -3.8088 -2.2157 -2.2099 -1.8395 -1.8280 4.6512 4.6545 5.9061 5.9144 6.7668 6.7687 7.2094 7.2105 k = 0.1214 0.3800 0.5223 ( 2290 PWs) bands (ev): -8.1325 -8.1325 -6.4890 -6.4885 -5.0169 -5.0155 -3.8883 -3.8815 -2.2087 -2.2028 -1.8235 -1.8120 4.6611 4.6647 5.9903 5.9985 6.8650 6.8669 7.1450 7.1461 k = 0.1286 0.3729 0.5323 ( 2290 PWs) bands (ev): -8.1050 -8.1050 -6.4627 -6.4621 -5.0658 -5.0644 -3.9605 -3.9538 -2.2006 -2.1947 -1.8102 -1.7987 4.6712 4.6751 6.0767 6.0847 6.9339 6.9358 7.1145 7.1156 k = 0.1357 0.3659 0.5424 ( 2288 PWs) bands (ev): -8.0766 -8.0766 -6.4360 -6.4354 -5.1144 -5.1128 -4.0323 -4.0255 -2.1914 -2.1854 -1.7995 -1.7879 4.6818 4.6861 6.1627 6.1704 6.9287 6.9297 7.1652 7.1655 k = 0.1429 0.3588 0.5524 ( 2288 PWs) bands (ev): -8.0476 -8.0476 -6.4093 -6.4085 -5.1621 -5.1604 -4.1033 -4.0966 -2.1812 -2.1751 -1.7913 -1.7797 4.6932 4.6977 6.2441 6.2513 6.8871 6.8875 7.2611 7.2612 k = 0.1500 0.3518 0.5624 ( 2288 PWs) bands (ev): -8.0182 -8.0182 -6.3827 -6.3819 -5.2082 -5.2065 -4.1734 -4.1668 -2.1700 -2.1638 -1.7855 -1.7739 4.7053 4.7101 6.3137 6.3203 6.8504 6.8507 7.3670 7.3671 k = 0.1571 0.3447 0.5725 ( 2290 PWs) bands (ev): -7.9886 -7.9886 -6.3568 -6.3559 -5.2521 -5.2502 -4.2425 -4.2359 -2.1579 -2.1517 -1.7820 -1.7705 4.7183 4.7233 6.3605 6.3659 6.8367 6.8381 7.4741 7.4744 k = 0.1643 0.3376 0.5825 ( 2282 PWs) bands (ev): -7.9590 -7.9590 -6.3320 -6.3309 -5.2930 -5.2910 -4.3102 -4.3036 -2.1449 -2.1386 -1.7807 -1.7691 4.7321 4.7374 6.3745 6.3786 6.8581 6.8608 7.5792 7.5795 k = 0.1714 0.3306 0.5926 ( 2286 PWs) bands (ev): -7.9298 -7.9298 -6.3088 -6.3076 -5.3302 -5.3281 -4.3764 -4.3697 -2.1312 -2.1249 -1.7814 -1.7699 4.7468 4.7524 6.3576 6.3605 6.9130 6.9169 7.6798 7.6803 k = 0.1786 0.3235 0.6026 ( 2284 PWs) bands (ev): -7.9011 -7.9011 -6.2877 -6.2863 -5.3628 -5.3607 -4.4406 -4.4339 -2.1168 -2.1106 -1.7840 -1.7725 4.7622 4.7680 6.3212 6.3233 6.9902 6.9946 7.7738 7.7745 k = 0.1857 0.3165 0.6127 ( 2286 PWs) bands (ev): -7.8734 -7.8734 -6.2691 -6.2677 -5.3904 -5.3883 -4.5026 -4.4959 -2.1021 -2.0959 -1.7882 -1.7767 4.7782 4.7842 6.2756 6.2772 7.0790 7.0837 7.8590 7.8601 k = 0.1929 0.3094 0.6227 ( 2288 PWs) bands (ev): -7.8471 -7.8471 -6.2536 -6.2520 -5.4124 -5.4103 -4.5619 -4.5550 -2.0870 -2.0809 -1.7939 -1.7825 4.7944 4.8006 6.2270 6.2282 7.1729 7.1777 7.9333 7.9348 k = 0.2000 0.3023 0.6327 ( 2284 PWs) bands (ev): -7.8224 -7.8224 -6.2412 -6.2395 -5.4285 -5.4264 -4.6179 -4.6109 -2.0718 -2.0659 -1.8008 -1.7894 4.8105 4.8170 6.1790 6.1800 7.2680 7.2728 7.9947 7.9968 k = 0.2071 0.2953 0.6428 ( 2284 PWs) bands (ev): -7.7999 -7.7999 -6.2321 -6.2303 -5.4388 -5.4368 -4.6699 -4.6628 -2.0568 -2.0512 -1.8086 -1.7972 4.8261 4.8328 6.1339 6.1346 7.3615 7.3661 8.0417 8.0444 k = 0.2143 0.2882 0.6528 ( 2284 PWs) bands (ev): -7.7799 -7.7799 -6.2259 -6.2241 -5.4439 -5.4421 -4.7170 -4.7098 -2.0424 -2.0371 -1.8169 -1.8056 4.8408 4.8477 6.0932 6.0937 7.4511 7.4554 8.0735 8.0769 k = 0.2214 0.2812 0.6629 ( 2288 PWs) bands (ev): -7.7628 -7.7628 -6.2223 -6.2203 -5.4449 -5.4434 -4.7583 -4.7510 -2.0289 -2.0242 -1.8254 -1.8141 4.8538 4.8609 6.0581 6.0585 7.5342 7.5383 8.0908 8.0947 k = 0.2286 0.2741 0.6729 ( 2290 PWs) bands (ev): -7.7491 -7.7491 -6.2204 -6.2185 -5.4431 -5.4419 -4.7925 -4.7850 -2.0169 -2.0130 -1.8332 -1.8220 4.8648 4.8721 6.0297 6.0299 7.6080 7.6116 8.0954 8.0998 k = 0.2357 0.2670 0.6830 ( 2290 PWs) bands (ev): -7.7390 -7.7390 -6.2196 -6.2177 -5.4400 -5.4392 -4.8183 -4.8106 -2.0072 -2.0042 -1.8398 -1.8287 4.8731 4.8805 6.0087 6.0088 7.6683 7.6711 8.0912 8.0959 k = 0.2429 0.2600 0.6930 ( 2292 PWs) bands (ev): -7.7329 -7.7329 -6.2195 -6.2175 -5.4374 -5.4370 -4.8344 -4.8267 -2.0005 -1.9989 -1.8442 -1.8332 4.8783 4.8858 5.9958 5.9959 7.7094 7.7110 8.0841 8.0889 k = 0.2500 0.2529 0.7031 ( 2296 PWs) bands (ev): -7.7308 -7.7308 -6.2195 -6.2175 -5.4362 -5.4362 -4.8399 -4.8321 -1.9978 -1.9973 -1.8459 -1.8348 4.8801 4.8876 5.9915 5.9915 7.7247 7.7247 8.0806 8.0855 k = 0.2500 0.2529 0.7031 ( 2296 PWs) bands (ev): -7.7308 -7.7308 -6.2195 -6.2175 -5.4362 -5.4362 -4.8399 -4.8321 -1.9978 -1.9973 -1.8459 -1.8348 4.8801 4.8876 5.9915 5.9915 7.7247 7.7247 8.0806 8.0855 k = 0.2569 0.2599 0.6931 ( 2294 PWs) bands (ev): -7.7320 -7.7320 -6.2201 -6.2181 -5.4361 -5.4358 -4.8357 -4.8279 -2.0007 -1.9994 -1.8463 -1.8352 4.8810 4.8884 5.9952 5.9952 7.7166 7.7179 8.0807 8.0855 k = 0.2639 0.2670 0.6831 ( 2289 PWs) bands (ev): -7.7354 -7.7354 -6.2220 -6.2201 -5.4362 -5.4356 -4.8226 -4.8149 -2.0093 -2.0069 -1.8471 -1.8360 4.8840 4.8914 6.0063 6.0063 7.6916 7.6940 8.0836 8.0884 k = 0.2708 0.2740 0.6731 ( 2288 PWs) bands (ev): -7.7404 -7.7404 -6.2253 -6.2234 -5.4372 -5.4363 -4.8006 -4.7931 -2.0240 -2.0205 -1.8477 -1.8367 4.8897 4.8970 6.0243 6.0244 7.6490 7.6523 8.0920 8.0968 k = 0.2778 0.2810 0.6631 ( 2286 PWs) bands (ev): -7.7466 -7.7466 -6.2298 -6.2279 -5.4396 -5.4384 -4.7699 -4.7625 -2.0449 -2.0406 -1.8478 -1.8368 4.8988 4.9060 6.0486 6.0488 7.5907 7.5946 8.1060 8.1109 k = 0.2847 0.2880 0.6531 ( 2286 PWs) bands (ev): -7.7538 -7.7538 -6.2352 -6.2333 -5.4435 -5.4420 -4.7312 -4.7240 -2.0719 -2.0669 -1.8474 -1.8364 4.9118 4.9188 6.0784 6.0787 7.5201 7.5245 8.1246 8.1294 k = 0.2917 0.2951 0.6431 ( 2284 PWs) bands (ev): -7.7616 -7.7616 -6.2413 -6.2395 -5.4488 -5.4470 -4.6856 -4.6786 -2.1043 -2.0990 -1.8466 -1.8358 4.9292 4.9361 6.1128 6.1133 7.4409 7.4454 8.1463 8.1510 k = 0.2986 0.3021 0.6331 ( 2285 PWs) bands (ev): -7.7697 -7.7697 -6.2480 -6.2461 -5.4551 -5.4531 -4.6343 -4.6276 -2.1416 -2.1361 -1.8459 -1.8351 4.9514 4.9580 6.1507 6.1513 7.3563 7.3609 8.1699 8.1746 k = 0.3056 0.3091 0.6231 ( 2287 PWs) bands (ev): -7.7778 -7.7778 -6.2548 -6.2530 -5.4621 -5.4599 -4.5787 -4.5723 -2.1831 -2.1776 -1.8453 -1.8347 4.9785 4.9850 6.1906 6.1914 7.2693 7.2739 8.1949 8.1995 k = 0.3125 0.3161 0.6131 ( 2293 PWs) bands (ev): -7.7857 -7.7857 -6.2615 -6.2598 -5.4693 -5.4669 -4.5203 -4.5141 -2.2278 -2.2224 -1.8452 -1.8346 5.0109 5.0172 6.2307 6.2317 7.1829 7.1874 8.2208 8.2252 k = 0.3194 0.3232 0.6031 ( 2295 PWs) bands (ev): -7.7933 -7.7933 -6.2680 -6.2663 -5.4763 -5.4738 -4.4604 -4.4545 -2.2749 -2.2697 -1.8455 -1.8351 5.0485 5.0547 6.2684 6.2696 7.1005 7.1049 8.2473 8.2517 k = 0.3264 0.3302 0.5931 ( 2295 PWs) bands (ev): -7.8004 -7.8004 -6.2741 -6.2723 -5.4829 -5.4803 -4.4005 -4.3948 -2.3233 -2.3184 -1.8466 -1.8362 5.0912 5.0973 6.3000 6.3016 7.0262 7.0303 8.2747 8.2790 k = 0.3333 0.3372 0.5831 ( 2294 PWs) bands (ev): -7.8068 -7.8068 -6.2795 -6.2778 -5.4888 -5.4861 -4.3421 -4.3366 -2.3719 -2.3674 -1.8483 -1.8380 5.1388 5.1448 6.3209 6.3228 6.9649 6.9687 8.3029 8.3072 k = 0.3403 0.3442 0.5731 ( 2290 PWs) bands (ev): -7.8124 -7.8124 -6.2843 -6.2825 -5.4938 -5.4910 -4.2868 -4.2815 -2.4194 -2.4154 -1.8508 -1.8405 5.1909 5.1969 6.3255 6.3279 6.9224 6.9256 8.3324 8.3366 k = 0.3472 0.3513 0.5631 ( 2296 PWs) bands (ev): -7.8172 -7.8172 -6.2882 -6.2864 -5.4978 -5.4950 -4.2362 -4.2311 -2.4643 -2.4608 -1.8540 -1.8438 5.2471 5.2531 6.3102 6.3130 6.9024 6.9050 8.3633 8.3675 k = 0.3542 0.3583 0.5532 ( 2298 PWs) bands (ev): -7.8210 -7.8210 -6.2911 -6.2894 -5.5006 -5.4977 -4.1920 -4.1872 -2.5050 -2.5022 -1.8580 -1.8478 5.3067 5.3127 6.2758 6.2790 6.9039 6.9059 8.3962 8.4004 k = 0.3611 0.3653 0.5432 ( 2298 PWs) bands (ev): -7.8238 -7.8238 -6.2931 -6.2914 -5.5020 -5.4991 -4.1561 -4.1515 -2.5399 -2.5378 -1.8628 -1.8526 5.3687 5.3749 6.2279 6.2312 6.9216 6.9232 8.4315 8.4357 k = 0.3681 0.3723 0.5332 ( 2298 PWs) bands (ev): -7.8257 -7.8257 -6.2940 -6.2923 -5.5022 -5.4992 -4.1300 -4.1256 -2.5673 -2.5660 -1.8683 -1.8581 5.4317 5.4382 6.1730 6.1763 6.9494 6.9506 8.4696 8.4739 k = 0.3750 0.3794 0.5232 ( 2296 PWs) bands (ev): -7.8264 -7.8264 -6.2939 -6.2922 -5.5009 -5.4980 -4.1151 -4.1109 -2.5859 -2.5855 -1.8745 -1.8643 5.4935 5.5005 6.1178 6.1207 6.9819 6.9829 8.4919 8.4955 k = 0.3819 0.3864 0.5132 ( 2297 PWs) bands (ev): -7.8261 -7.8261 -6.2927 -6.2910 -5.4982 -5.4953 -4.1125 -4.1082 -2.5954 -2.5949 -1.8814 -1.8712 5.5505 5.5583 6.0684 6.0707 7.0154 7.0163 8.4320 8.4350 k = 0.3889 0.3934 0.5032 ( 2297 PWs) bands (ev): -7.8248 -7.8248 -6.2904 -6.2887 -5.4941 -5.4912 -4.1222 -4.1179 -2.5955 -2.5940 -1.8890 -1.8788 5.5969 5.6057 6.0322 6.0337 7.0477 7.0484 8.3728 8.3758 k = 0.3958 0.4004 0.4932 ( 2295 PWs) bands (ev): -7.8224 -7.8224 -6.2870 -6.2853 -5.4886 -5.4857 -4.1439 -4.1394 -2.5860 -2.5837 -1.8972 -1.8870 5.6248 5.6346 6.0179 6.0184 7.0774 7.0780 8.3168 8.3198 k = 0.4028 0.4075 0.4832 ( 2287 PWs) bands (ev): -7.8190 -7.8190 -6.2826 -6.2809 -5.4817 -5.4789 -4.1763 -4.1717 -2.5681 -2.5651 -1.9060 -1.8957 5.6288 5.6392 6.0307 6.0308 7.1040 7.1046 8.2642 8.2673 k = 0.4097 0.4145 0.4732 ( 2284 PWs) bands (ev): -7.8147 -7.8147 -6.2772 -6.2755 -5.4735 -5.4707 -4.2180 -4.2131 -2.5433 -2.5396 -1.9153 -1.9050 5.6125 5.6230 6.0666 6.0670 7.1278 7.1283 8.2150 8.2181 k = 0.4167 0.4215 0.4632 ( 2284 PWs) bands (ev): -7.8095 -7.8095 -6.2708 -6.2692 -5.4641 -5.4614 -4.2672 -4.2621 -2.5131 -2.5089 -1.9251 -1.9147 5.5846 5.5950 6.1163 6.1170 7.1498 7.1503 8.1688 8.1719 k = 0.4236 0.4285 0.4532 ( 2282 PWs) bands (ev): -7.8035 -7.8035 -6.2636 -6.2620 -5.4537 -5.4510 -4.3220 -4.3166 -2.4793 -2.4746 -1.9353 -1.9248 5.5525 5.5627 6.1714 6.1723 7.1715 7.1720 8.1253 8.1285 k = 0.4306 0.4356 0.4432 ( 2285 PWs) bands (ev): -7.7968 -7.7968 -6.2558 -6.2541 -5.4423 -5.4398 -4.3806 -4.3750 -2.4435 -2.4384 -1.9458 -1.9352 5.5204 5.5305 6.2263 6.2273 7.1946 7.1952 8.0840 8.0872 k = 0.4375 0.4426 0.4332 ( 2284 PWs) bands (ev): -7.7896 -7.7896 -6.2472 -6.2456 -5.4302 -5.4278 -4.4413 -4.4355 -2.4070 -2.4017 -1.9565 -1.9458 5.4906 5.5008 6.2774 6.2785 7.2210 7.2216 8.0444 8.0476 k = 0.4444 0.4496 0.4232 ( 2282 PWs) bands (ev): -7.7819 -7.7819 -6.2382 -6.2366 -5.4177 -5.4155 -4.5024 -4.4963 -2.3712 -2.3658 -1.9672 -1.9564 5.4646 5.4748 6.3224 6.3235 7.2521 7.2529 8.0061 8.0093 k = 0.4514 0.4566 0.4132 ( 2283 PWs) bands (ev): -7.7740 -7.7740 -6.2290 -6.2273 -5.4051 -5.4031 -4.5623 -4.5560 -2.3372 -2.3317 -1.9777 -1.9668 5.4428 5.4531 6.3601 6.3611 7.2887 7.2897 7.9687 7.9719 k = 0.4583 0.4637 0.4033 ( 2284 PWs) bands (ev): -7.7660 -7.7660 -6.2196 -6.2179 -5.3930 -5.3912 -4.6194 -4.6129 -2.3059 -2.3006 -1.9877 -1.9768 5.4257 5.4361 6.3905 6.3913 7.3305 7.3316 7.9321 7.9353 k = 0.4653 0.4707 0.3933 ( 2282 PWs) bands (ev): -7.7582 -7.7582 -6.2103 -6.2087 -5.3819 -5.3803 -4.6721 -4.6653 -2.2783 -2.2733 -1.9971 -1.9861 5.4131 5.4236 6.4143 6.4150 7.3758 7.3772 7.8968 7.8999 k = 0.4722 0.4777 0.3833 ( 2280 PWs) bands (ev): -7.7509 -7.7509 -6.2015 -6.1998 -5.3724 -5.3711 -4.7187 -4.7116 -2.2551 -2.2507 -2.0054 -1.9943 5.4048 5.4155 6.4331 6.4336 7.4220 7.4235 7.8639 7.8668 k = 0.4792 0.4847 0.3733 ( 2282 PWs) bands (ev): -7.7443 -7.7443 -6.1933 -6.1916 -5.3651 -5.3641 -4.7576 -4.7503 -2.2370 -2.2334 -2.0124 -2.0013 5.4005 5.4113 6.4486 6.4489 7.4646 7.4661 7.8352 7.8379 k = 0.4861 0.4918 0.3633 ( 2284 PWs) bands (ev): -7.7387 -7.7387 -6.1860 -6.1842 -5.3605 -5.3599 -4.7876 -4.7801 -2.2243 -2.2218 -2.0179 -2.0069 5.3996 5.4105 6.4628 6.4630 7.4978 7.4991 7.8148 7.8169 k = 0.4931 0.4988 0.3533 ( 2284 PWs) bands (ev): -7.7346 -7.7346 -6.1798 -6.1780 -5.3588 -5.3585 -4.8075 -4.7999 -2.2172 -2.2159 -2.0220 -2.0110 5.4015 5.4125 6.4774 6.4775 7.5149 7.5157 7.8069 7.8083 k = 0.5000 0.5058 0.3433 ( 2286 PWs) bands (ev): -7.7323 -7.7323 -6.1748 -6.1731 -5.3594 -5.3594 -4.8172 -4.8095 -2.2155 -2.2151 -2.0252 -2.0142 5.4055 5.4165 6.4939 6.4939 7.5121 7.5121 7.8129 7.8140 k = 0.5000 0.5058 0.3433 ( 2286 PWs) bands (ev): -7.7323 -7.7323 -6.1748 -6.1731 -5.3594 -5.3594 -4.8172 -4.8095 -2.2155 -2.2151 -2.0252 -2.0142 5.4055 5.4165 6.4939 6.4939 7.5121 7.5121 7.8129 7.8140 k = 0.5000 0.5058 0.3296 ( 2278 PWs) bands (ev): -7.7309 -7.7309 -6.1699 -6.1681 -5.3603 -5.3603 -4.8212 -4.8135 -2.2187 -2.2183 -2.0312 -2.0203 5.4147 5.4256 6.5197 6.5197 7.4955 7.4955 7.8272 7.8285 k = 0.5000 0.5058 0.3158 ( 2278 PWs) bands (ev): -7.7303 -7.7303 -6.1669 -6.1651 -5.3586 -5.3586 -4.8206 -4.8130 -2.2255 -2.2251 -2.0416 -2.0307 5.4289 5.4399 6.5481 6.5481 7.4807 7.4807 7.8376 7.8391 k = 0.5000 0.5058 0.3021 ( 2288 PWs) bands (ev): -7.7303 -7.7303 -6.1660 -6.1642 -5.3543 -5.3543 -4.8155 -4.8079 -2.2358 -2.2353 -2.0560 -2.0453 5.4482 5.4590 6.5789 6.5789 7.4675 7.4675 7.8440 7.8457 k = 0.5000 0.5058 0.2884 ( 2292 PWs) bands (ev): -7.7311 -7.7311 -6.1669 -6.1651 -5.3474 -5.3474 -4.8060 -4.7984 -2.2492 -2.2488 -2.0744 -2.0638 5.4722 5.4829 6.6121 6.6121 7.4559 7.4559 7.8463 7.8482 k = 0.5000 0.5058 0.2746 ( 2296 PWs) bands (ev): -7.7324 -7.7324 -6.1695 -6.1678 -5.3381 -5.3381 -4.7921 -4.7846 -2.2657 -2.2653 -2.0965 -2.0861 5.5008 5.5114 6.6474 6.6474 7.4456 7.4456 7.8445 7.8465 k = 0.5000 0.5058 0.2609 ( 2296 PWs) bands (ev): -7.7344 -7.7344 -6.1737 -6.1721 -5.3265 -5.3265 -4.7743 -4.7669 -2.2850 -2.2846 -2.1221 -2.1118 5.5338 5.5442 6.6844 6.6844 7.4365 7.4365 7.8386 7.8407 k = 0.5000 0.5058 0.2472 ( 2296 PWs) bands (ev): -7.7368 -7.7368 -6.1794 -6.1778 -5.3129 -5.3129 -4.7527 -4.7455 -2.3069 -2.3064 -2.1509 -2.1409 5.5708 5.5809 6.7228 6.7228 7.4286 7.4286 7.8286 7.8308 k = 0.5000 0.5058 0.2334 ( 2300 PWs) bands (ev): -7.7398 -7.7398 -6.1862 -6.1847 -5.2972 -5.2972 -4.7278 -4.7207 -2.3310 -2.3306 -2.1826 -2.1729 5.6114 5.6213 6.7621 6.7621 7.4217 7.4217 7.8147 7.8170 k = 0.5000 0.5058 0.2197 ( 2298 PWs) bands (ev): -7.7431 -7.7431 -6.1939 -6.1926 -5.2799 -5.2799 -4.6999 -4.6929 -2.3572 -2.3567 -2.2169 -2.2074 5.6554 5.6650 6.8020 6.8020 7.4156 7.4156 7.7970 7.7994 k = 0.5000 0.5058 0.2060 ( 2298 PWs) bands (ev): -7.7468 -7.7468 -6.2024 -6.2011 -5.2611 -5.2611 -4.6694 -4.6626 -2.3849 -2.3844 -2.2534 -2.2442 5.7022 5.7116 6.8420 6.8420 7.4102 7.4102 7.7758 7.7783 k = 0.5000 0.5058 0.1922 ( 2298 PWs) bands (ev): -7.7506 -7.7506 -6.2114 -6.2102 -5.2412 -5.2412 -4.6368 -4.6302 -2.4138 -2.4133 -2.2917 -2.2829 5.7516 5.7606 6.8816 6.8816 7.4054 7.4054 7.7514 7.7539 k = 0.5000 0.5058 0.1785 ( 2298 PWs) bands (ev): -7.7547 -7.7547 -6.2206 -6.2195 -5.2204 -5.2204 -4.6025 -4.5961 -2.4436 -2.4431 -2.3313 -2.3229 5.8029 5.8116 6.9203 6.9203 7.4012 7.4012 7.7240 7.7265 k = 0.5000 0.5058 0.1648 ( 2302 PWs) bands (ev): -7.7588 -7.7588 -6.2300 -6.2290 -5.1991 -5.1991 -4.5670 -4.5608 -2.4738 -2.4732 -2.3718 -2.3638 5.8558 5.8641 6.9578 6.9578 7.3974 7.3974 7.6940 7.6965 k = 0.5000 0.5058 0.1511 ( 2306 PWs) bands (ev): -7.7629 -7.7629 -6.2392 -6.2383 -5.1775 -5.1775 -4.5308 -4.5249 -2.5039 -2.5033 -2.4127 -2.4051 5.9096 5.9174 6.9935 6.9935 7.3940 7.3940 7.6619 7.6644 k = 0.5000 0.5058 0.1373 ( 2306 PWs) bands (ev): -7.7669 -7.7669 -6.2481 -6.2473 -5.1560 -5.1560 -4.4945 -4.4889 -2.5336 -2.5329 -2.4533 -2.4462 5.9637 5.9711 7.0273 7.0273 7.3909 7.3909 7.6282 7.6307 k = 0.5000 0.5058 0.1236 ( 2306 PWs) bands (ev): -7.7707 -7.7707 -6.2565 -6.2558 -5.1350 -5.1350 -4.4586 -4.4533 -2.5623 -2.5616 -2.4931 -2.4866 6.0175 6.0244 7.0586 7.0586 7.3880 7.3880 7.5933 7.5958 k = 0.5000 0.5058 0.1099 ( 2298 PWs) bands (ev): -7.7744 -7.7744 -6.2644 -6.2638 -5.1149 -5.1149 -4.4236 -4.4187 -2.5897 -2.5889 -2.5314 -2.5256 6.0702 6.0766 7.0874 7.0874 7.3854 7.3854 7.5581 7.5605 k = 0.5000 0.5058 0.0961 ( 2298 PWs) bands (ev): -7.7777 -7.7777 -6.2716 -6.2711 -5.0960 -5.0960 -4.3904 -4.3859 -2.6152 -2.6143 -2.5676 -2.5626 6.1209 6.1268 7.1133 7.1133 7.3829 7.3829 7.5231 7.5254 k = 0.5000 0.5058 0.0824 ( 2298 PWs) bands (ev): -7.7808 -7.7808 -6.2781 -6.2776 -5.0787 -5.0787 -4.3595 -4.3555 -2.6386 -2.6375 -2.6009 -2.5967 6.1687 6.1739 7.1362 7.1362 7.3805 7.3805 7.4893 7.4914 k = 0.5000 0.5058 0.0687 ( 2298 PWs) bands (ev): -7.7834 -7.7834 -6.2837 -6.2833 -5.0634 -5.0634 -4.3317 -4.3282 -2.6594 -2.6581 -2.6305 -2.6272 6.2125 6.2170 7.1559 7.1559 7.3784 7.3784 7.4577 7.4596 k = 0.5000 0.5058 0.0549 ( 2298 PWs) bands (ev): -7.7856 -7.7856 -6.2883 -6.2880 -5.0503 -5.0503 -4.3075 -4.3047 -2.6774 -2.6759 -2.6555 -2.6532 6.2511 6.2548 7.1723 7.1723 7.3764 7.3764 7.4293 7.4310 k = 0.5000 0.5058 0.0412 ( 2298 PWs) bands (ev): -7.7874 -7.7874 -6.2920 -6.2917 -5.0398 -5.0398 -4.2878 -4.2856 -2.6923 -2.6906 -2.6751 -2.6739 6.2831 6.2861 7.1853 7.1853 7.3747 7.3748 7.4055 7.4068 k = 0.5000 0.5058 0.0275 ( 2296 PWs) bands (ev): -7.7887 -7.7887 -6.2946 -6.2944 -5.0322 -5.0322 -4.2732 -4.2717 -2.7037 -2.7021 -2.6889 -2.6886 6.3074 6.3094 7.1947 7.1947 7.3734 7.3735 7.3874 7.3883 k = 0.5000 0.5058 0.0137 ( 2300 PWs) bands (ev): -7.7895 -7.7895 -6.2962 -6.2961 -5.0275 -5.0275 -4.2640 -4.2633 -2.7109 -2.7099 -2.6970 -2.6970 6.3227 6.3237 7.2003 7.2003 7.3725 7.3726 7.3763 7.3767 k = 0.5000 0.5058-0.0000 ( 2296 PWs) bands (ev): -7.7897 -7.7897 -6.2966 -6.2966 -5.0259 -5.0259 -4.2607 -4.2607 -2.7130 -2.7130 -2.6996 -2.6996 6.3282 6.3282 7.2022 7.2022 7.3717 7.3717 7.3731 7.3731 k = 0.0000 0.0000 0.7031 ( 2286 PWs) bands (ev): -7.8513 -7.8513 -6.4516 -6.4516 -4.8832 -4.8832 -3.9738 -3.9738 -2.7558 -2.7558 -2.7348 -2.7348 6.3511 6.3511 6.4630 6.4630 6.6891 6.6891 8.1535 8.1535 k = 0.0100 0.0101 0.7031 ( 2286 PWs) bands (ev): -7.8509 -7.8509 -6.4509 -6.4509 -4.8858 -4.8858 -3.9795 -3.9784 -2.7513 -2.7498 -2.7313 -2.7310 6.3017 6.3030 6.5113 6.5121 6.6871 6.6871 8.1514 8.1514 k = 0.0200 0.0202 0.7031 ( 2286 PWs) bands (ev): -7.8496 -7.8496 -6.4488 -6.4487 -4.8938 -4.8938 -3.9950 -3.9930 -2.7371 -2.7341 -2.7203 -2.7199 6.2207 6.2224 6.5919 6.5927 6.6812 6.6812 8.1452 8.1452 k = 0.0300 0.0303 0.7031 ( 2288 PWs) bands (ev): -7.8475 -7.8475 -6.4453 -6.4451 -4.9069 -4.9069 -4.0196 -4.0167 -2.7151 -2.7116 -2.7004 -2.7003 6.1352 6.1373 6.6712 6.6712 6.6772 6.6778 8.1348 8.1348 k = 0.0400 0.0405 0.7031 ( 2292 PWs) bands (ev): -7.8446 -7.8446 -6.4403 -6.4401 -4.9246 -4.9246 -4.0519 -4.0482 -2.6888 -2.6864 -2.6708 -2.6686 6.0490 6.0513 6.6573 6.6573 6.7631 6.7636 8.1204 8.1204 k = 0.0500 0.0506 0.7031 ( 2294 PWs) bands (ev): -7.8409 -7.8409 -6.4340 -6.4337 -4.9466 -4.9466 -4.0906 -4.0862 -2.6593 -2.6577 -2.6320 -2.6281 5.9629 5.9655 6.6393 6.6393 6.8490 6.8494 8.1023 8.1023 k = 0.0600 0.0607 0.7031 ( 2296 PWs) bands (ev): -7.8364 -7.8364 -6.4263 -6.4260 -4.9721 -4.9721 -4.1342 -4.1294 -2.6259 -2.6248 -2.5868 -2.5817 5.8775 5.8804 6.6172 6.6172 6.9345 6.9348 8.0808 8.0808 k = 0.0700 0.0708 0.7031 ( 2290 PWs) bands (ev): -7.8313 -7.8313 -6.4174 -6.4170 -5.0006 -5.0006 -4.1815 -4.1762 -2.5888 -2.5879 -2.5371 -2.5311 5.7932 5.7965 6.5910 6.5910 7.0193 7.0195 8.0563 8.0563 k = 0.0800 0.0809 0.7031 ( 2292 PWs) bands (ev): -7.8255 -7.8255 -6.4074 -6.4069 -5.0316 -5.0316 -4.2313 -4.2257 -2.5485 -2.5478 -2.4843 -2.4776 5.7104 5.7140 6.5608 6.5608 7.1032 7.1034 8.0293 8.0293 k = 0.0900 0.0910 0.7031 ( 2292 PWs) bands (ev): -7.8193 -7.8193 -6.3963 -6.3956 -5.0643 -5.0643 -4.2828 -4.2769 -2.5058 -2.5051 -2.4296 -2.4224 5.6294 5.6334 6.5268 6.5268 7.1860 7.1862 8.0008 8.0008 k = 0.1000 0.1012 0.7031 ( 2288 PWs) bands (ev): -7.8125 -7.8125 -6.3841 -6.3834 -5.0981 -5.0981 -4.3350 -4.3288 -2.4612 -2.4606 -2.3740 -2.3662 5.5506 5.5549 6.4894 6.4894 7.2677 7.2679 7.9713 7.9713 k = 0.1100 0.1113 0.7031 ( 2284 PWs) bands (ev): -7.8054 -7.8054 -6.3712 -6.3704 -5.1325 -5.1325 -4.3872 -4.3808 -2.4156 -2.4150 -2.3183 -2.3100 5.4743 5.4790 6.4489 6.4489 7.3479 7.3482 7.9417 7.9417 k = 0.1200 0.1214 0.7031 ( 2276 PWs) bands (ev): -7.7980 -7.7980 -6.3575 -6.3566 -5.1669 -5.1669 -4.4387 -4.4322 -2.3695 -2.3689 -2.2632 -2.2546 5.4010 5.4059 6.4059 6.4059 7.4266 7.4270 7.9127 7.9127 k = 0.1300 0.1315 0.7031 ( 2276 PWs) bands (ev): -7.7905 -7.7905 -6.3433 -6.3423 -5.2008 -5.2008 -4.4892 -4.4825 -2.3238 -2.3233 -2.2095 -2.2005 5.3309 5.3362 6.3611 6.3611 7.5033 7.5039 7.8850 7.8850 k = 0.1400 0.1416 0.7031 ( 2284 PWs) bands (ev): -7.7829 -7.7829 -6.3288 -6.3277 -5.2339 -5.2339 -4.5381 -4.5312 -2.2791 -2.2786 -2.1577 -2.1484 5.2645 5.2700 6.3153 6.3153 7.5779 7.5787 7.8589 7.8589 k = 0.1500 0.1517 0.7031 ( 2288 PWs) bands (ev): -7.7754 -7.7754 -6.3142 -6.3130 -5.2656 -5.2656 -4.5847 -4.5777 -2.2360 -2.2354 -2.1085 -2.0988 5.2021 5.2080 6.2695 6.2695 7.6499 7.6511 7.8350 7.8350 k = 0.1600 0.1619 0.7031 ( 2292 PWs) bands (ev): -7.7681 -7.7681 -6.2996 -6.2983 -5.2954 -5.2954 -4.6288 -4.6217 -2.1949 -2.1944 -2.0622 -2.0523 5.1442 5.1504 6.2244 6.2244 7.7190 7.7205 7.8133 7.8134 k = 0.1700 0.1720 0.7031 ( 2294 PWs) bands (ev): -7.7612 -7.7612 -6.2854 -6.2840 -5.3231 -5.3231 -4.6698 -4.6626 -2.1566 -2.1561 -2.0194 -2.0093 5.0912 5.0976 6.1812 6.1812 7.7841 7.7861 7.7946 7.7948 k = 0.1800 0.1821 0.7031 ( 2294 PWs) bands (ev): -7.7547 -7.7547 -6.2719 -6.2704 -5.3484 -5.3484 -4.7073 -4.7000 -2.1215 -2.1210 -1.9805 -1.9702 5.0434 5.0500 6.1406 6.1406 7.7772 7.7773 7.8463 7.8485 k = 0.1900 0.1922 0.7031 ( 2302 PWs) bands (ev): -7.7488 -7.7488 -6.2593 -6.2577 -5.3709 -5.3709 -4.7409 -4.7335 -2.0900 -2.0896 -1.9460 -1.9354 5.0012 5.0080 6.1035 6.1035 7.7630 7.7630 7.9027 7.9054 k = 0.2000 0.2023 0.7031 ( 2294 PWs) bands (ev): -7.7435 -7.7435 -6.2479 -6.2462 -5.3904 -5.3904 -4.7702 -4.7627 -2.0626 -2.0621 -1.9160 -1.9053 4.9648 4.9719 6.0708 6.0708 7.7511 7.7511 7.9533 7.9565 k = 0.2100 0.2124 0.7031 ( 2294 PWs) bands (ev): -7.7391 -7.7391 -6.2381 -6.2364 -5.4067 -5.4067 -4.7948 -4.7871 -2.0397 -2.0392 -1.8911 -1.8803 4.9347 4.9419 6.0431 6.0431 7.7415 7.7415 7.9969 8.0006 k = 0.2200 0.2226 0.7031 ( 2294 PWs) bands (ev): -7.7356 -7.7356 -6.2302 -6.2284 -5.4195 -5.4195 -4.8143 -4.8066 -2.0216 -2.0211 -1.8715 -1.8605 4.9110 4.9183 6.0209 6.0209 7.7341 7.7341 8.0325 8.0366 k = 0.2300 0.2327 0.7031 ( 2290 PWs) bands (ev): -7.7329 -7.7329 -6.2243 -6.2224 -5.4287 -5.4287 -4.8284 -4.8207 -2.0084 -2.0079 -1.8573 -1.8463 4.8939 4.9013 6.0047 6.0047 7.7289 7.7289 8.0589 8.0634 k = 0.2400 0.2428 0.7031 ( 2296 PWs) bands (ev): -7.7314 -7.7314 -6.2207 -6.2187 -5.4343 -5.4343 -4.8370 -4.8292 -2.0005 -2.0000 -1.8487 -1.8377 4.8835 4.8910 5.9948 5.9948 7.7258 7.7258 8.0751 8.0799 k = 0.2500 0.2529 0.7031 ( 2296 PWs) bands (ev): -7.7308 -7.7308 -6.2195 -6.2175 -5.4362 -5.4362 -4.8399 -4.8321 -1.9978 -1.9973 -1.8459 -1.8348 4.8801 4.8876 5.9915 5.9915 7.7247 7.7247 8.0806 8.0855 Writing output data file SiH8.save init_run : 0.20s CPU 0.51s WALL ( 1 calls) electrons : 75.47s CPU 76.72s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.03s WALL ( 1 calls) potinit : 0.02s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 75.46s CPU 76.72s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.03s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.02s WALL ( 1 calls) newd : 0.02s CPU 0.02s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.01s WALL ( 376 calls) cegterg : 69.36s CPU 70.41s WALL ( 477 calls) Called by sum_band: Called by *egterg: h_psi : 57.37s CPU 60.84s WALL ( 8263 calls) s_psi : 0.36s CPU 0.51s WALL ( 8263 calls) g_psi : 0.08s CPU 0.10s WALL ( 7410 calls) cdiaghg : 9.55s CPU 9.64s WALL ( 7786 calls) cegterg:over : 1.58s CPU 1.90s WALL ( 7410 calls) cegterg:upda : 0.67s CPU 0.72s WALL ( 7410 calls) cegterg:last : 0.48s CPU 0.53s WALL ( 1676 calls) Called by h_psi: h_psi:vloc : 56.29s CPU 59.23s WALL ( 8263 calls) h_psi:vnl : 1.06s CPU 1.55s WALL ( 8263 calls) add_vuspsi : 0.23s CPU 0.43s WALL ( 8263 calls) General routines calbec : 0.82s CPU 1.11s WALL ( 8263 calls) fft : 0.02s CPU 0.05s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 55.27s CPU 57.09s WALL ( 426600 calls) interpolate : 0.00s CPU 0.01s WALL ( 4 calls) davcio : 0.08s CPU 0.12s WALL ( 752 calls) Parallel routines fft_scatter : 46.99s CPU 39.17s WALL ( 426623 calls) PWSCF : 1m25.78s CPU 1m31.60s WALL This run was terminated on: 16: 8:20 23Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=