Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:19:13 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./Zr.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 14 14 4 213 213 37 Max 15 15 5 216 216 41 Sum 531 531 169 7707 7707 1409 Message from routine sym_rho_init: likely internal error: no G-vectors found bravais-lattice index = 14 lattice parameter (alat) = 5.9243 a.u. unit-cell volume = 160.0635 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 4.00 number of Kohn-Sham states= 12 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.924314 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.333333 celldm(5)= -0.333333 celldm(6)= -0.333333 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.333333 0.942809 0.000000 ) a(3) = ( -0.333333 -0.471405 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.353553 0.612372 ) b(2) = ( 0.000000 1.060660 0.612372 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) 4 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [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 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 413 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024213 k( 2) = ( 0.0057471 -0.0040638 0.0070388), wk = 0.0024213 k( 3) = ( 0.0114942 -0.0081277 0.0140775), wk = 0.0024213 k( 4) = ( 0.0172414 -0.0121915 0.0211163), wk = 0.0024213 k( 5) = ( 0.0229885 -0.0162553 0.0281551), wk = 0.0024213 k( 6) = ( 0.0287356 -0.0203192 0.0351938), wk = 0.0024213 k( 7) = ( 0.0344828 -0.0243830 0.0422326), wk = 0.0024213 k( 8) = ( 0.0402299 -0.0284468 0.0492714), wk = 0.0024213 k( 9) = ( 0.0459770 -0.0325107 0.0563101), wk = 0.0024213 k( 10) = ( 0.0517241 -0.0365745 0.0633489), wk = 0.0024213 k( 11) = ( 0.0574713 -0.0406383 0.0703876), wk = 0.0024213 k( 12) = ( 0.0632184 -0.0447022 0.0774264), wk = 0.0024213 k( 13) = ( 0.0689655 -0.0487660 0.0844652), wk = 0.0024213 k( 14) = ( 0.0747126 -0.0528298 0.0915039), wk = 0.0024213 k( 15) = ( 0.0804598 -0.0568936 0.0985427), wk = 0.0024213 k( 16) = ( 0.0862069 -0.0609575 0.1055815), wk = 0.0024213 k( 17) = ( 0.0919540 -0.0650213 0.1126202), wk = 0.0024213 k( 18) = ( 0.0977012 -0.0690851 0.1196590), wk = 0.0024213 k( 19) = ( 0.1034483 -0.0731490 0.1266978), wk = 0.0024213 k( 20) = ( 0.1091954 -0.0772128 0.1337365), wk = 0.0024213 k( 21) = ( 0.1149425 -0.0812766 0.1407753), wk = 0.0024213 k( 22) = ( 0.1206897 -0.0853405 0.1478140), wk = 0.0024213 k( 23) = ( 0.1264368 -0.0894043 0.1548528), wk = 0.0024213 k( 24) = ( 0.1321839 -0.0934681 0.1618916), wk = 0.0024213 k( 25) = ( 0.1379310 -0.0975320 0.1689303), wk = 0.0024213 k( 26) = ( 0.1436782 -0.1015958 0.1759691), wk = 0.0024213 k( 27) = ( 0.1494253 -0.1056596 0.1830079), wk = 0.0024213 k( 28) = ( 0.1551724 -0.1097235 0.1900466), wk = 0.0024213 k( 29) = ( 0.1609195 -0.1137873 0.1970854), wk = 0.0024213 k( 30) = ( 0.1666667 -0.1178511 0.2041241), wk = 0.0024213 k( 31) = ( 0.1724138 -0.1219150 0.2111629), wk = 0.0024213 k( 32) = ( 0.1781609 -0.1259788 0.2182017), wk = 0.0024213 k( 33) = ( 0.1839080 -0.1300426 0.2252404), wk = 0.0024213 k( 34) = ( 0.1896552 -0.1341065 0.2322792), wk = 0.0024213 k( 35) = ( 0.1954023 -0.1381703 0.2393180), wk = 0.0024213 k( 36) = ( 0.2011494 -0.1422341 0.2463567), wk = 0.0024213 k( 37) = ( 0.2068966 -0.1462980 0.2533955), wk = 0.0024213 k( 38) = ( 0.2126437 -0.1503618 0.2604343), wk = 0.0024213 k( 39) = ( 0.2183908 -0.1544256 0.2674730), wk = 0.0024213 k( 40) = ( 0.2241379 -0.1584895 0.2745118), wk = 0.0024213 k( 41) = ( 0.2298851 -0.1625533 0.2815505), wk = 0.0024213 k( 42) = ( 0.2356322 -0.1666171 0.2885893), wk = 0.0024213 k( 43) = ( 0.2413793 -0.1706809 0.2956281), wk = 0.0024213 k( 44) = ( 0.2471264 -0.1747448 0.3026668), wk = 0.0024213 k( 45) = ( 0.2528736 -0.1788086 0.3097056), wk = 0.0024213 k( 46) = ( 0.2586207 -0.1828724 0.3167444), wk = 0.0024213 k( 47) = ( 0.2643678 -0.1869363 0.3237831), wk = 0.0024213 k( 48) = ( 0.2701149 -0.1910001 0.3308219), wk = 0.0024213 k( 49) = ( 0.2758621 -0.1950639 0.3378607), wk = 0.0024213 k( 50) = ( 0.2816092 -0.1991278 0.3448994), wk = 0.0024213 k( 51) = ( 0.2873563 -0.2031916 0.3519382), wk = 0.0024213 k( 52) = ( 0.2931034 -0.2072554 0.3589769), wk = 0.0024213 k( 53) = ( 0.2988506 -0.2113193 0.3660157), wk = 0.0024213 k( 54) = ( 0.3045977 -0.2153831 0.3730545), wk = 0.0024213 k( 55) = ( 0.3103448 -0.2194469 0.3800932), wk = 0.0024213 k( 56) = ( 0.3160920 -0.2235108 0.3871320), wk = 0.0024213 k( 57) = ( 0.3218391 -0.2275746 0.3941708), wk = 0.0024213 k( 58) = ( 0.3275862 -0.2316384 0.4012095), wk = 0.0024213 k( 59) = ( 0.3333333 -0.2357023 0.4082483), wk = 0.0024213 k( 60) = ( 0.3390805 -0.2397661 0.4152871), wk = 0.0024213 k( 61) = ( 0.3448276 -0.2438299 0.4223258), wk = 0.0024213 k( 62) = ( 0.3505747 -0.2478938 0.4293646), wk = 0.0024213 k( 63) = ( 0.3563218 -0.2519576 0.4364033), wk = 0.0024213 k( 64) = ( 0.3620690 -0.2560214 0.4434421), wk = 0.0024213 k( 65) = ( 0.3678161 -0.2600853 0.4504809), wk = 0.0024213 k( 66) = ( 0.3735632 -0.2641491 0.4575196), wk = 0.0024213 k( 67) = ( 0.3793103 -0.2682129 0.4645584), wk = 0.0024213 k( 68) = ( 0.3850575 -0.2722767 0.4715972), wk = 0.0024213 k( 69) = ( 0.3908046 -0.2763406 0.4786359), wk = 0.0024213 k( 70) = ( 0.3965517 -0.2804044 0.4856747), wk = 0.0024213 k( 71) = ( 0.4022988 -0.2844682 0.4927135), wk = 0.0024213 k( 72) = ( 0.4080460 -0.2885321 0.4997522), wk = 0.0024213 k( 73) = ( 0.4137931 -0.2925959 0.5067910), wk = 0.0024213 k( 74) = ( 0.4195402 -0.2966597 0.5138297), wk = 0.0024213 k( 75) = ( 0.4252874 -0.3007236 0.5208685), wk = 0.0024213 k( 76) = ( 0.4310345 -0.3047874 0.5279073), wk = 0.0024213 k( 77) = ( 0.4367816 -0.3088512 0.5349460), wk = 0.0024213 k( 78) = ( 0.4425287 -0.3129151 0.5419848), wk = 0.0024213 k( 79) = ( 0.4482759 -0.3169789 0.5490236), wk = 0.0024213 k( 80) = ( 0.4540230 -0.3210427 0.5560623), wk = 0.0024213 k( 81) = ( 0.4597701 -0.3251066 0.5631011), wk = 0.0024213 k( 82) = ( 0.4655172 -0.3291704 0.5701399), wk = 0.0024213 k( 83) = ( 0.4712644 -0.3332342 0.5771786), wk = 0.0024213 k( 84) = ( 0.4770115 -0.3372981 0.5842174), wk = 0.0024213 k( 85) = ( 0.4827586 -0.3413619 0.5912561), wk = 0.0024213 k( 86) = ( 0.4885058 -0.3454257 0.5982949), wk = 0.0024213 k( 87) = ( 0.4942529 -0.3494896 0.6053337), wk = 0.0024213 k( 88) = ( 0.5000000 -0.3535534 0.6123724), wk = 0.0024213 k( 89) = ( 0.5000000 -0.3535534 0.6123724), wk = 0.0024213 k( 90) = ( 0.4919355 -0.3478509 0.6123724), wk = 0.0024213 k( 91) = ( 0.4838710 -0.3421484 0.6123724), wk = 0.0024213 k( 92) = ( 0.4758064 -0.3364460 0.6123724), wk = 0.0024213 k( 93) = ( 0.4677419 -0.3307435 0.6123724), wk = 0.0024213 k( 94) = ( 0.4596774 -0.3250410 0.6123724), wk = 0.0024213 k( 95) = ( 0.4516129 -0.3193385 0.6123724), wk = 0.0024213 k( 96) = ( 0.4435484 -0.3136361 0.6123724), wk = 0.0024213 k( 97) = ( 0.4354839 -0.3079336 0.6123724), wk = 0.0024213 k( 98) = ( 0.4274193 -0.3022311 0.6123724), wk = 0.0024213 k( 99) = ( 0.4193548 -0.2965287 0.6123724), wk = 0.0024213 k( 100) = ( 0.4112903 -0.2908262 0.6123724), wk = 0.0024213 k( 101) = ( 0.4032258 -0.2851237 0.6123724), wk = 0.0024213 k( 102) = ( 0.3951613 -0.2794212 0.6123724), wk = 0.0024213 k( 103) = ( 0.3870968 -0.2737188 0.6123724), wk = 0.0024213 k( 104) = ( 0.3790323 -0.2680163 0.6123724), wk = 0.0024213 k( 105) = ( 0.3709677 -0.2623138 0.6123724), wk = 0.0024213 k( 106) = ( 0.3629032 -0.2566113 0.6123724), wk = 0.0024213 k( 107) = ( 0.3548387 -0.2509089 0.6123724), wk = 0.0024213 k( 108) = ( 0.3467742 -0.2452064 0.6123724), wk = 0.0024213 k( 109) = ( 0.3387097 -0.2395039 0.6123724), wk = 0.0024213 k( 110) = ( 0.3306452 -0.2338014 0.6123724), wk = 0.0024213 k( 111) = ( 0.3225807 -0.2280990 0.6123724), wk = 0.0024213 k( 112) = ( 0.3145161 -0.2223965 0.6123724), wk = 0.0024213 k( 113) = ( 0.3064516 -0.2166940 0.6123724), wk = 0.0024213 k( 114) = ( 0.2983871 -0.2109915 0.6123724), wk = 0.0024213 k( 115) = ( 0.2903226 -0.2052891 0.6123724), wk = 0.0024213 k( 116) = ( 0.2822581 -0.1995866 0.6123724), wk = 0.0024213 k( 117) = ( 0.2741936 -0.1938841 0.6123724), wk = 0.0024213 k( 118) = ( 0.2661290 -0.1881816 0.6123724), wk = 0.0024213 k( 119) = ( 0.2580645 -0.1824792 0.6123724), wk = 0.0024213 k( 120) = ( 0.2500000 -0.1767767 0.6123724), wk = 0.0024213 k( 121) = ( 0.2419355 -0.1710742 0.6123724), wk = 0.0024213 k( 122) = ( 0.2338710 -0.1653717 0.6123724), wk = 0.0024213 k( 123) = ( 0.2258064 -0.1596693 0.6123724), wk = 0.0024213 k( 124) = ( 0.2177419 -0.1539668 0.6123724), wk = 0.0024213 k( 125) = ( 0.2096774 -0.1482643 0.6123724), wk = 0.0024213 k( 126) = ( 0.2016129 -0.1425618 0.6123724), wk = 0.0024213 k( 127) = ( 0.1935484 -0.1368594 0.6123724), wk = 0.0024213 k( 128) = ( 0.1854839 -0.1311569 0.6123724), wk = 0.0024213 k( 129) = ( 0.1774194 -0.1254544 0.6123724), wk = 0.0024213 k( 130) = ( 0.1693548 -0.1197520 0.6123724), wk = 0.0024213 k( 131) = ( 0.1612903 -0.1140495 0.6123724), wk = 0.0024213 k( 132) = ( 0.1532258 -0.1083470 0.6123724), wk = 0.0024213 k( 133) = ( 0.1451613 -0.1026445 0.6123724), wk = 0.0024213 k( 134) = ( 0.1370968 -0.0969421 0.6123724), wk = 0.0024213 k( 135) = ( 0.1290323 -0.0912396 0.6123724), wk = 0.0024213 k( 136) = ( 0.1209677 -0.0855371 0.6123724), wk = 0.0024213 k( 137) = ( 0.1129032 -0.0798346 0.6123724), wk = 0.0024213 k( 138) = ( 0.1048387 -0.0741322 0.6123724), wk = 0.0024213 k( 139) = ( 0.0967742 -0.0684297 0.6123724), wk = 0.0024213 k( 140) = ( 0.0887097 -0.0627272 0.6123724), wk = 0.0024213 k( 141) = ( 0.0806452 -0.0570247 0.6123724), wk = 0.0024213 k( 142) = ( 0.0725806 -0.0513223 0.6123724), wk = 0.0024213 k( 143) = ( 0.0645161 -0.0456198 0.6123724), wk = 0.0024213 k( 144) = ( 0.0564516 -0.0399173 0.6123724), wk = 0.0024213 k( 145) = ( 0.0483871 -0.0342148 0.6123724), wk = 0.0024213 k( 146) = ( 0.0403226 -0.0285124 0.6123724), wk = 0.0024213 k( 147) = ( 0.0322581 -0.0228099 0.6123724), wk = 0.0024213 k( 148) = ( 0.0241936 -0.0171074 0.6123724), wk = 0.0024213 k( 149) = ( 0.0161290 -0.0114049 0.6123724), wk = 0.0024213 k( 150) = ( 0.0080645 -0.0057025 0.6123724), wk = 0.0024213 k( 151) = ( 0.0000000 0.0000000 0.6123724), wk = 0.0024213 k( 152) = ( 0.0000000 0.0000000 0.6123724), wk = 0.0024213 k( 153) = ( 0.0000000 0.0000000 0.6024955), wk = 0.0024213 k( 154) = ( 0.0000000 0.0000000 0.5926185), wk = 0.0024213 k( 155) = ( 0.0000000 0.0000000 0.5827415), wk = 0.0024213 k( 156) = ( 0.0000000 0.0000000 0.5728645), wk = 0.0024213 k( 157) = ( 0.0000000 0.0000000 0.5629876), wk = 0.0024213 k( 158) = ( 0.0000000 0.0000000 0.5531106), wk = 0.0024213 k( 159) = ( 0.0000000 0.0000000 0.5432336), wk = 0.0024213 k( 160) = ( 0.0000000 0.0000000 0.5333566), wk = 0.0024213 k( 161) = ( 0.0000000 0.0000000 0.5234797), wk = 0.0024213 k( 162) = ( 0.0000000 0.0000000 0.5136027), wk = 0.0024213 k( 163) = ( 0.0000000 0.0000000 0.5037257), wk = 0.0024213 k( 164) = ( 0.0000000 0.0000000 0.4938487), wk = 0.0024213 k( 165) = ( 0.0000000 0.0000000 0.4839718), wk = 0.0024213 k( 166) = ( 0.0000000 0.0000000 0.4740948), wk = 0.0024213 k( 167) = ( 0.0000000 0.0000000 0.4642178), wk = 0.0024213 k( 168) = ( 0.0000000 0.0000000 0.4543408), wk = 0.0024213 k( 169) = ( 0.0000000 0.0000000 0.4444639), wk = 0.0024213 k( 170) = ( 0.0000000 0.0000000 0.4345869), wk = 0.0024213 k( 171) = ( 0.0000000 0.0000000 0.4247099), wk = 0.0024213 k( 172) = ( 0.0000000 0.0000000 0.4148329), wk = 0.0024213 k( 173) = ( 0.0000000 0.0000000 0.4049560), wk = 0.0024213 k( 174) = ( 0.0000000 0.0000000 0.3950790), wk = 0.0024213 k( 175) = ( 0.0000000 0.0000000 0.3852020), wk = 0.0024213 k( 176) = ( 0.0000000 0.0000000 0.3753250), wk = 0.0024213 k( 177) = ( 0.0000000 0.0000000 0.3654481), wk = 0.0024213 k( 178) = ( 0.0000000 0.0000000 0.3555711), wk = 0.0024213 k( 179) = ( 0.0000000 0.0000000 0.3456941), wk = 0.0024213 k( 180) = ( 0.0000000 0.0000000 0.3358171), wk = 0.0024213 k( 181) = ( 0.0000000 0.0000000 0.3259402), wk = 0.0024213 k( 182) = ( 0.0000000 0.0000000 0.3160632), wk = 0.0024213 k( 183) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0024213 k( 184) = ( 0.0000000 0.0000000 0.2963092), wk = 0.0024213 k( 185) = ( 0.0000000 0.0000000 0.2864323), wk = 0.0024213 k( 186) = ( 0.0000000 0.0000000 0.2765553), wk = 0.0024213 k( 187) = ( 0.0000000 0.0000000 0.2666783), wk = 0.0024213 k( 188) = ( 0.0000000 0.0000000 0.2568013), wk = 0.0024213 k( 189) = ( 0.0000000 0.0000000 0.2469244), wk = 0.0024213 k( 190) = ( 0.0000000 0.0000000 0.2370474), wk = 0.0024213 k( 191) = ( 0.0000000 0.0000000 0.2271704), wk = 0.0024213 k( 192) = ( 0.0000000 0.0000000 0.2172934), wk = 0.0024213 k( 193) = ( 0.0000000 0.0000000 0.2074165), wk = 0.0024213 k( 194) = ( 0.0000000 0.0000000 0.1975395), wk = 0.0024213 k( 195) = ( 0.0000000 0.0000000 0.1876625), wk = 0.0024213 k( 196) = ( 0.0000000 0.0000000 0.1777855), wk = 0.0024213 k( 197) = ( 0.0000000 0.0000000 0.1679086), wk = 0.0024213 k( 198) = ( 0.0000000 0.0000000 0.1580316), wk = 0.0024213 k( 199) = ( 0.0000000 0.0000000 0.1481546), wk = 0.0024213 k( 200) = ( 0.0000000 0.0000000 0.1382777), wk = 0.0024213 k( 201) = ( 0.0000000 0.0000000 0.1284007), wk = 0.0024213 k( 202) = ( 0.0000000 0.0000000 0.1185237), wk = 0.0024213 k( 203) = ( 0.0000000 0.0000000 0.1086467), wk = 0.0024213 k( 204) = ( 0.0000000 0.0000000 0.0987697), wk = 0.0024213 k( 205) = ( 0.0000000 0.0000000 0.0888928), wk = 0.0024213 k( 206) = ( 0.0000000 0.0000000 0.0790158), wk = 0.0024213 k( 207) = ( 0.0000000 0.0000000 0.0691388), wk = 0.0024213 k( 208) = ( 0.0000000 0.0000000 0.0592619), wk = 0.0024213 k( 209) = ( 0.0000000 0.0000000 0.0493849), wk = 0.0024213 k( 210) = ( 0.0000000 0.0000000 0.0395079), wk = 0.0024213 k( 211) = ( 0.0000000 0.0000000 0.0296309), wk = 0.0024213 k( 212) = ( 0.0000000 0.0000000 0.0197539), wk = 0.0024213 k( 213) = ( 0.0000000 0.0000000 0.0098770), wk = 0.0024213 k( 214) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024213 k( 215) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024213 k( 216) = ( 0.0032895 0.0046520 0.0080575), wk = 0.0024213 k( 217) = ( 0.0065790 0.0093040 0.0161151), wk = 0.0024213 k( 218) = ( 0.0098684 0.0139561 0.0241726), wk = 0.0024213 k( 219) = ( 0.0131579 0.0186081 0.0322301), wk = 0.0024213 k( 220) = ( 0.0164474 0.0232601 0.0402877), wk = 0.0024213 k( 221) = ( 0.0197368 0.0279121 0.0483452), wk = 0.0024213 k( 222) = ( 0.0230263 0.0325641 0.0564027), wk = 0.0024213 k( 223) = ( 0.0263158 0.0372161 0.0644603), wk = 0.0024213 k( 224) = ( 0.0296053 0.0418682 0.0725178), wk = 0.0024213 k( 225) = ( 0.0328947 0.0465202 0.0805753), wk = 0.0024213 k( 226) = ( 0.0361842 0.0511722 0.0886329), wk = 0.0024213 k( 227) = ( 0.0394737 0.0558242 0.0966904), wk = 0.0024213 k( 228) = ( 0.0427632 0.0604762 0.1047479), wk = 0.0024213 k( 229) = ( 0.0460526 0.0651283 0.1128054), wk = 0.0024213 k( 230) = ( 0.0493421 0.0697803 0.1208630), wk = 0.0024213 k( 231) = ( 0.0526316 0.0744323 0.1289205), wk = 0.0024213 k( 232) = ( 0.0559210 0.0790843 0.1369780), wk = 0.0024213 k( 233) = ( 0.0592105 0.0837363 0.1450356), wk = 0.0024213 k( 234) = ( 0.0625000 0.0883883 0.1530931), wk = 0.0024213 k( 235) = ( 0.0657895 0.0930404 0.1611506), wk = 0.0024213 k( 236) = ( 0.0690790 0.0976924 0.1692082), wk = 0.0024213 k( 237) = ( 0.0723684 0.1023444 0.1772657), wk = 0.0024213 k( 238) = ( 0.0756579 0.1069964 0.1853232), wk = 0.0024213 k( 239) = ( 0.0789474 0.1116484 0.1933808), wk = 0.0024213 k( 240) = ( 0.0822368 0.1163005 0.2014383), wk = 0.0024213 k( 241) = ( 0.0855263 0.1209525 0.2094958), wk = 0.0024213 k( 242) = ( 0.0888158 0.1256045 0.2175534), wk = 0.0024213 k( 243) = ( 0.0921053 0.1302565 0.2256109), wk = 0.0024213 k( 244) = ( 0.0953947 0.1349085 0.2336684), wk = 0.0024213 k( 245) = ( 0.0986842 0.1395605 0.2417260), wk = 0.0024213 k( 246) = ( 0.1019737 0.1442126 0.2497835), wk = 0.0024213 k( 247) = ( 0.1052632 0.1488646 0.2578410), wk = 0.0024213 k( 248) = ( 0.1085526 0.1535166 0.2658986), wk = 0.0024213 k( 249) = ( 0.1118421 0.1581686 0.2739561), wk = 0.0024213 k( 250) = ( 0.1151316 0.1628206 0.2820136), wk = 0.0024213 k( 251) = ( 0.1184210 0.1674727 0.2900711), wk = 0.0024213 k( 252) = ( 0.1217105 0.1721247 0.2981287), wk = 0.0024213 k( 253) = ( 0.1250000 0.1767767 0.3061862), wk = 0.0024213 k( 254) = ( 0.1282895 0.1814287 0.3142437), wk = 0.0024213 k( 255) = ( 0.1315790 0.1860807 0.3223013), wk = 0.0024213 k( 256) = ( 0.1348684 0.1907327 0.3303588), wk = 0.0024213 k( 257) = ( 0.1381579 0.1953848 0.3384163), wk = 0.0024213 k( 258) = ( 0.1414474 0.2000368 0.3464739), wk = 0.0024213 k( 259) = ( 0.1447368 0.2046888 0.3545314), wk = 0.0024213 k( 260) = ( 0.1480263 0.2093408 0.3625890), wk = 0.0024213 k( 261) = ( 0.1513158 0.2139928 0.3706465), wk = 0.0024213 k( 262) = ( 0.1546053 0.2186449 0.3787040), wk = 0.0024213 k( 263) = ( 0.1578947 0.2232969 0.3867615), wk = 0.0024213 k( 264) = ( 0.1611842 0.2279489 0.3948191), wk = 0.0024213 k( 265) = ( 0.1644737 0.2326009 0.4028766), wk = 0.0024213 k( 266) = ( 0.1677632 0.2372529 0.4109341), wk = 0.0024213 k( 267) = ( 0.1710526 0.2419049 0.4189917), wk = 0.0024213 k( 268) = ( 0.1743421 0.2465570 0.4270492), wk = 0.0024213 k( 269) = ( 0.1776316 0.2512090 0.4351067), wk = 0.0024213 k( 270) = ( 0.1809210 0.2558610 0.4431643), wk = 0.0024213 k( 271) = ( 0.1842105 0.2605130 0.4512218), wk = 0.0024213 k( 272) = ( 0.1875000 0.2651650 0.4592793), wk = 0.0024213 k( 273) = ( 0.1907895 0.2698171 0.4673368), wk = 0.0024213 k( 274) = ( 0.1940790 0.2744691 0.4753944), wk = 0.0024213 k( 275) = ( 0.1973684 0.2791211 0.4834519), wk = 0.0024213 k( 276) = ( 0.2006579 0.2837731 0.4915094), wk = 0.0024213 k( 277) = ( 0.2039474 0.2884251 0.4995670), wk = 0.0024213 k( 278) = ( 0.2072368 0.2930771 0.5076245), wk = 0.0024213 k( 279) = ( 0.2105263 0.2977292 0.5156821), wk = 0.0024213 k( 280) = ( 0.2138158 0.3023812 0.5237396), wk = 0.0024213 k( 281) = ( 0.2171053 0.3070332 0.5317971), wk = 0.0024213 k( 282) = ( 0.2203947 0.3116852 0.5398547), wk = 0.0024213 k( 283) = ( 0.2236842 0.3163372 0.5479122), wk = 0.0024213 k( 284) = ( 0.2269737 0.3209893 0.5559697), wk = 0.0024213 k( 285) = ( 0.2302632 0.3256413 0.5640272), wk = 0.0024213 k( 286) = ( 0.2335526 0.3302933 0.5720848), wk = 0.0024213 k( 287) = ( 0.2368421 0.3349453 0.5801423), wk = 0.0024213 k( 288) = ( 0.2401316 0.3395973 0.5881998), wk = 0.0024213 k( 289) = ( 0.2434210 0.3442494 0.5962574), wk = 0.0024213 k( 290) = ( 0.2467105 0.3489014 0.6043149), wk = 0.0024213 k( 291) = ( 0.2500000 0.3535534 0.6123724), wk = 0.0024213 k( 292) = ( 0.2500000 0.3535534 0.6123724), wk = 0.0024213 k( 293) = ( 0.2532895 0.3442494 0.6123724), wk = 0.0024213 k( 294) = ( 0.2565789 0.3349453 0.6123724), wk = 0.0024213 k( 295) = ( 0.2598684 0.3256413 0.6123724), wk = 0.0024213 k( 296) = ( 0.2631579 0.3163372 0.6123724), wk = 0.0024213 k( 297) = ( 0.2664474 0.3070332 0.6123724), wk = 0.0024213 k( 298) = ( 0.2697368 0.2977292 0.6123724), wk = 0.0024213 k( 299) = ( 0.2730263 0.2884251 0.6123724), wk = 0.0024213 k( 300) = ( 0.2763158 0.2791211 0.6123724), wk = 0.0024213 k( 301) = ( 0.2796053 0.2698171 0.6123724), wk = 0.0024213 k( 302) = ( 0.2828947 0.2605130 0.6123724), wk = 0.0024213 k( 303) = ( 0.2861842 0.2512090 0.6123724), wk = 0.0024213 k( 304) = ( 0.2894737 0.2419050 0.6123724), wk = 0.0024213 k( 305) = ( 0.2927632 0.2326009 0.6123724), wk = 0.0024213 k( 306) = ( 0.2960526 0.2232969 0.6123724), wk = 0.0024213 k( 307) = ( 0.2993421 0.2139928 0.6123724), wk = 0.0024213 k( 308) = ( 0.3026316 0.2046888 0.6123724), wk = 0.0024213 k( 309) = ( 0.3059211 0.1953848 0.6123724), wk = 0.0024213 k( 310) = ( 0.3092105 0.1860807 0.6123724), wk = 0.0024213 k( 311) = ( 0.3125000 0.1767767 0.6123724), wk = 0.0024213 k( 312) = ( 0.3157895 0.1674727 0.6123724), wk = 0.0024213 k( 313) = ( 0.3190789 0.1581686 0.6123724), wk = 0.0024213 k( 314) = ( 0.3223684 0.1488646 0.6123724), wk = 0.0024213 k( 315) = ( 0.3256579 0.1395606 0.6123724), wk = 0.0024213 k( 316) = ( 0.3289474 0.1302565 0.6123724), wk = 0.0024213 k( 317) = ( 0.3322368 0.1209525 0.6123724), wk = 0.0024213 k( 318) = ( 0.3355263 0.1116484 0.6123724), wk = 0.0024213 k( 319) = ( 0.3388158 0.1023444 0.6123724), wk = 0.0024213 k( 320) = ( 0.3421053 0.0930404 0.6123724), wk = 0.0024213 k( 321) = ( 0.3453947 0.0837363 0.6123724), wk = 0.0024213 k( 322) = ( 0.3486842 0.0744323 0.6123724), wk = 0.0024213 k( 323) = ( 0.3519737 0.0651283 0.6123724), wk = 0.0024213 k( 324) = ( 0.3552632 0.0558242 0.6123724), wk = 0.0024213 k( 325) = ( 0.3585526 0.0465202 0.6123724), wk = 0.0024213 k( 326) = ( 0.3618421 0.0372161 0.6123724), wk = 0.0024213 k( 327) = ( 0.3651316 0.0279121 0.6123724), wk = 0.0024213 k( 328) = ( 0.3684211 0.0186081 0.6123724), wk = 0.0024213 k( 329) = ( 0.3717105 0.0093040 0.6123724), wk = 0.0024213 k( 330) = ( 0.3750000 -0.0000000 0.6123724), wk = 0.0024213 k( 331) = ( 0.3782895 -0.0093040 0.6123724), wk = 0.0024213 k( 332) = ( 0.3815789 -0.0186081 0.6123724), wk = 0.0024213 k( 333) = ( 0.3848684 -0.0279121 0.6123724), wk = 0.0024213 k( 334) = ( 0.3881579 -0.0372161 0.6123724), wk = 0.0024213 k( 335) = ( 0.3914474 -0.0465202 0.6123724), wk = 0.0024213 k( 336) = ( 0.3947368 -0.0558242 0.6123724), wk = 0.0024213 k( 337) = ( 0.3980263 -0.0651283 0.6123724), wk = 0.0024213 k( 338) = ( 0.4013158 -0.0744323 0.6123724), wk = 0.0024213 k( 339) = ( 0.4046053 -0.0837363 0.6123724), wk = 0.0024213 k( 340) = ( 0.4078947 -0.0930404 0.6123724), wk = 0.0024213 k( 341) = ( 0.4111842 -0.1023444 0.6123724), wk = 0.0024213 k( 342) = ( 0.4144737 -0.1116484 0.6123724), wk = 0.0024213 k( 343) = ( 0.4177632 -0.1209525 0.6123724), wk = 0.0024213 k( 344) = ( 0.4210526 -0.1302565 0.6123724), wk = 0.0024213 k( 345) = ( 0.4243421 -0.1395606 0.6123724), wk = 0.0024213 k( 346) = ( 0.4276316 -0.1488646 0.6123724), wk = 0.0024213 k( 347) = ( 0.4309211 -0.1581686 0.6123724), wk = 0.0024213 k( 348) = ( 0.4342105 -0.1674727 0.6123724), wk = 0.0024213 k( 349) = ( 0.4375000 -0.1767767 0.6123724), wk = 0.0024213 k( 350) = ( 0.4407895 -0.1860807 0.6123724), wk = 0.0024213 k( 351) = ( 0.4440789 -0.1953848 0.6123724), wk = 0.0024213 k( 352) = ( 0.4473684 -0.2046888 0.6123724), wk = 0.0024213 k( 353) = ( 0.4506579 -0.2139928 0.6123724), wk = 0.0024213 k( 354) = ( 0.4539474 -0.2232969 0.6123724), wk = 0.0024213 k( 355) = ( 0.4572368 -0.2326009 0.6123724), wk = 0.0024213 k( 356) = ( 0.4605263 -0.2419050 0.6123724), wk = 0.0024213 k( 357) = ( 0.4638158 -0.2512090 0.6123724), wk = 0.0024213 k( 358) = ( 0.4671053 -0.2605130 0.6123724), wk = 0.0024213 k( 359) = ( 0.4703947 -0.2698171 0.6123724), wk = 0.0024213 k( 360) = ( 0.4736842 -0.2791211 0.6123724), wk = 0.0024213 k( 361) = ( 0.4769737 -0.2884251 0.6123724), wk = 0.0024213 k( 362) = ( 0.4802632 -0.2977292 0.6123724), wk = 0.0024213 k( 363) = ( 0.4835526 -0.3070332 0.6123724), wk = 0.0024213 k( 364) = ( 0.4868421 -0.3163372 0.6123724), wk = 0.0024213 k( 365) = ( 0.4901316 -0.3256413 0.6123724), wk = 0.0024213 k( 366) = ( 0.4934211 -0.3349453 0.6123724), wk = 0.0024213 k( 367) = ( 0.4967105 -0.3442494 0.6123724), wk = 0.0024213 k( 368) = ( 0.5000000 -0.3535534 0.6123724), wk = 0.0024213 k( 369) = ( 0.2500000 0.3535534 0.6123724), wk = 0.0024213 k( 370) = ( 0.2443182 0.3455181 0.6123724), wk = 0.0024213 k( 371) = ( 0.2386364 0.3374828 0.6123724), wk = 0.0024213 k( 372) = ( 0.2329546 0.3294475 0.6123724), wk = 0.0024213 k( 373) = ( 0.2272727 0.3214122 0.6123724), wk = 0.0024213 k( 374) = ( 0.2215909 0.3133769 0.6123724), wk = 0.0024213 k( 375) = ( 0.2159091 0.3053416 0.6123724), wk = 0.0024213 k( 376) = ( 0.2102273 0.2973063 0.6123724), wk = 0.0024213 k( 377) = ( 0.2045454 0.2892709 0.6123724), wk = 0.0024213 k( 378) = ( 0.1988636 0.2812357 0.6123724), wk = 0.0024213 k( 379) = ( 0.1931818 0.2732003 0.6123724), wk = 0.0024213 k( 380) = ( 0.1875000 0.2651650 0.6123724), wk = 0.0024213 k( 381) = ( 0.1818182 0.2571297 0.6123724), wk = 0.0024213 k( 382) = ( 0.1761364 0.2490944 0.6123724), wk = 0.0024213 k( 383) = ( 0.1704546 0.2410591 0.6123724), wk = 0.0024213 k( 384) = ( 0.1647727 0.2330238 0.6123724), wk = 0.0024213 k( 385) = ( 0.1590909 0.2249885 0.6123724), wk = 0.0024213 k( 386) = ( 0.1534091 0.2169532 0.6123724), wk = 0.0024213 k( 387) = ( 0.1477273 0.2089179 0.6123724), wk = 0.0024213 k( 388) = ( 0.1420454 0.2008826 0.6123724), wk = 0.0024213 k( 389) = ( 0.1363636 0.1928473 0.6123724), wk = 0.0024213 k( 390) = ( 0.1306818 0.1848120 0.6123724), wk = 0.0024213 k( 391) = ( 0.1250000 0.1767767 0.6123724), wk = 0.0024213 k( 392) = ( 0.1193182 0.1687414 0.6123724), wk = 0.0024213 k( 393) = ( 0.1136364 0.1607061 0.6123724), wk = 0.0024213 k( 394) = ( 0.1079545 0.1526708 0.6123724), wk = 0.0024213 k( 395) = ( 0.1022727 0.1446355 0.6123724), wk = 0.0024213 k( 396) = ( 0.0965909 0.1366002 0.6123724), wk = 0.0024213 k( 397) = ( 0.0909091 0.1285649 0.6123724), wk = 0.0024213 k( 398) = ( 0.0852273 0.1205296 0.6123724), wk = 0.0024213 k( 399) = ( 0.0795455 0.1124943 0.6123724), wk = 0.0024213 k( 400) = ( 0.0738636 0.1044590 0.6123724), wk = 0.0024213 k( 401) = ( 0.0681818 0.0964237 0.6123724), wk = 0.0024213 k( 402) = ( 0.0625000 0.0883883 0.6123724), wk = 0.0024213 k( 403) = ( 0.0568182 0.0803530 0.6123724), wk = 0.0024213 k( 404) = ( 0.0511364 0.0723177 0.6123724), wk = 0.0024213 k( 405) = ( 0.0454546 0.0642824 0.6123724), wk = 0.0024213 k( 406) = ( 0.0397727 0.0562471 0.6123724), wk = 0.0024213 k( 407) = ( 0.0340909 0.0482118 0.6123724), wk = 0.0024213 k( 408) = ( 0.0284091 0.0401765 0.6123724), wk = 0.0024213 k( 409) = ( 0.0227273 0.0321412 0.6123724), wk = 0.0024213 k( 410) = ( 0.0170455 0.0241059 0.6123724), wk = 0.0024213 k( 411) = ( 0.0113636 0.0160706 0.6123724), wk = 0.0024213 k( 412) = ( 0.0056818 0.0080353 0.6123724), wk = 0.0024213 k( 413) = ( 0.0000000 0.0000000 0.6123724), wk = 0.0024213 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024213 k( 2) = ( 0.0057471 -0.0057471 0.0057471), wk = 0.0024213 k( 3) = ( 0.0114942 -0.0114942 0.0114942), wk = 0.0024213 k( 4) = ( 0.0172414 -0.0172414 0.0172414), wk = 0.0024213 k( 5) = ( 0.0229885 -0.0229885 0.0229885), wk = 0.0024213 k( 6) = ( 0.0287356 -0.0287356 0.0287356), wk = 0.0024213 k( 7) = ( 0.0344828 -0.0344828 0.0344828), wk = 0.0024213 k( 8) = ( 0.0402299 -0.0402299 0.0402299), wk = 0.0024213 k( 9) = ( 0.0459770 -0.0459770 0.0459770), wk = 0.0024213 k( 10) = ( 0.0517241 -0.0517241 0.0517241), wk = 0.0024213 k( 11) = ( 0.0574713 -0.0574713 0.0574713), wk = 0.0024213 k( 12) = ( 0.0632184 -0.0632184 0.0632184), wk = 0.0024213 k( 13) = ( 0.0689655 -0.0689655 0.0689655), wk = 0.0024213 k( 14) = ( 0.0747126 -0.0747126 0.0747126), wk = 0.0024213 k( 15) = ( 0.0804598 -0.0804598 0.0804598), wk = 0.0024213 k( 16) = ( 0.0862069 -0.0862069 0.0862069), wk = 0.0024213 k( 17) = ( 0.0919540 -0.0919540 0.0919540), wk = 0.0024213 k( 18) = ( 0.0977012 -0.0977012 0.0977012), wk = 0.0024213 k( 19) = ( 0.1034483 -0.1034483 0.1034483), wk = 0.0024213 k( 20) = ( 0.1091954 -0.1091954 0.1091954), wk = 0.0024213 k( 21) = ( 0.1149425 -0.1149425 0.1149425), wk = 0.0024213 k( 22) = ( 0.1206897 -0.1206897 0.1206897), wk = 0.0024213 k( 23) = ( 0.1264368 -0.1264368 0.1264368), wk = 0.0024213 k( 24) = ( 0.1321839 -0.1321839 0.1321839), wk = 0.0024213 k( 25) = ( 0.1379310 -0.1379310 0.1379310), wk = 0.0024213 k( 26) = ( 0.1436782 -0.1436782 0.1436782), wk = 0.0024213 k( 27) = ( 0.1494253 -0.1494253 0.1494253), wk = 0.0024213 k( 28) = ( 0.1551724 -0.1551724 0.1551724), wk = 0.0024213 k( 29) = ( 0.1609195 -0.1609195 0.1609195), wk = 0.0024213 k( 30) = ( 0.1666667 -0.1666667 0.1666667), wk = 0.0024213 k( 31) = ( 0.1724138 -0.1724138 0.1724138), wk = 0.0024213 k( 32) = ( 0.1781609 -0.1781609 0.1781609), wk = 0.0024213 k( 33) = ( 0.1839080 -0.1839080 0.1839080), wk = 0.0024213 k( 34) = ( 0.1896552 -0.1896552 0.1896552), wk = 0.0024213 k( 35) = ( 0.1954023 -0.1954023 0.1954023), wk = 0.0024213 k( 36) = ( 0.2011494 -0.2011494 0.2011494), wk = 0.0024213 k( 37) = ( 0.2068966 -0.2068966 0.2068965), wk = 0.0024213 k( 38) = ( 0.2126437 -0.2126437 0.2126437), wk = 0.0024213 k( 39) = ( 0.2183908 -0.2183908 0.2183908), wk = 0.0024213 k( 40) = ( 0.2241379 -0.2241379 0.2241379), wk = 0.0024213 k( 41) = ( 0.2298851 -0.2298851 0.2298851), wk = 0.0024213 k( 42) = ( 0.2356322 -0.2356322 0.2356322), wk = 0.0024213 k( 43) = ( 0.2413793 -0.2413793 0.2413793), wk = 0.0024213 k( 44) = ( 0.2471264 -0.2471264 0.2471264), wk = 0.0024213 k( 45) = ( 0.2528736 -0.2528736 0.2528736), wk = 0.0024213 k( 46) = ( 0.2586207 -0.2586207 0.2586207), wk = 0.0024213 k( 47) = ( 0.2643678 -0.2643678 0.2643678), wk = 0.0024213 k( 48) = ( 0.2701149 -0.2701149 0.2701149), wk = 0.0024213 k( 49) = ( 0.2758621 -0.2758621 0.2758621), wk = 0.0024213 k( 50) = ( 0.2816092 -0.2816092 0.2816092), wk = 0.0024213 k( 51) = ( 0.2873563 -0.2873563 0.2873563), wk = 0.0024213 k( 52) = ( 0.2931034 -0.2931035 0.2931034), wk = 0.0024213 k( 53) = ( 0.2988506 -0.2988506 0.2988506), wk = 0.0024213 k( 54) = ( 0.3045977 -0.3045977 0.3045977), wk = 0.0024213 k( 55) = ( 0.3103448 -0.3103448 0.3103448), wk = 0.0024213 k( 56) = ( 0.3160920 -0.3160920 0.3160920), wk = 0.0024213 k( 57) = ( 0.3218391 -0.3218391 0.3218391), wk = 0.0024213 k( 58) = ( 0.3275862 -0.3275862 0.3275862), wk = 0.0024213 k( 59) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0024213 k( 60) = ( 0.3390805 -0.3390805 0.3390805), wk = 0.0024213 k( 61) = ( 0.3448276 -0.3448276 0.3448276), wk = 0.0024213 k( 62) = ( 0.3505747 -0.3505747 0.3505747), wk = 0.0024213 k( 63) = ( 0.3563218 -0.3563218 0.3563218), wk = 0.0024213 k( 64) = ( 0.3620690 -0.3620690 0.3620690), wk = 0.0024213 k( 65) = ( 0.3678161 -0.3678161 0.3678161), wk = 0.0024213 k( 66) = ( 0.3735632 -0.3735632 0.3735632), wk = 0.0024213 k( 67) = ( 0.3793103 -0.3793103 0.3793103), wk = 0.0024213 k( 68) = ( 0.3850575 -0.3850575 0.3850575), wk = 0.0024213 k( 69) = ( 0.3908046 -0.3908046 0.3908046), wk = 0.0024213 k( 70) = ( 0.3965517 -0.3965517 0.3965517), wk = 0.0024213 k( 71) = ( 0.4022988 -0.4022988 0.4022988), wk = 0.0024213 k( 72) = ( 0.4080460 -0.4080460 0.4080460), wk = 0.0024213 k( 73) = ( 0.4137931 -0.4137931 0.4137931), wk = 0.0024213 k( 74) = ( 0.4195402 -0.4195402 0.4195402), wk = 0.0024213 k( 75) = ( 0.4252874 -0.4252874 0.4252874), wk = 0.0024213 k( 76) = ( 0.4310345 -0.4310345 0.4310345), wk = 0.0024213 k( 77) = ( 0.4367816 -0.4367816 0.4367816), wk = 0.0024213 k( 78) = ( 0.4425287 -0.4425287 0.4425287), wk = 0.0024213 k( 79) = ( 0.4482759 -0.4482759 0.4482759), wk = 0.0024213 k( 80) = ( 0.4540230 -0.4540230 0.4540230), wk = 0.0024213 k( 81) = ( 0.4597701 -0.4597701 0.4597701), wk = 0.0024213 k( 82) = ( 0.4655172 -0.4655172 0.4655172), wk = 0.0024213 k( 83) = ( 0.4712644 -0.4712644 0.4712644), wk = 0.0024213 k( 84) = ( 0.4770115 -0.4770115 0.4770115), wk = 0.0024213 k( 85) = ( 0.4827586 -0.4827586 0.4827586), wk = 0.0024213 k( 86) = ( 0.4885058 -0.4885058 0.4885058), wk = 0.0024213 k( 87) = ( 0.4942529 -0.4942529 0.4942529), wk = 0.0024213 k( 88) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0024213 k( 89) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0024213 k( 90) = ( 0.4919355 -0.4919355 0.5000000), wk = 0.0024213 k( 91) = ( 0.4838710 -0.4838710 0.5000000), wk = 0.0024213 k( 92) = ( 0.4758064 -0.4758064 0.5000000), wk = 0.0024213 k( 93) = ( 0.4677419 -0.4677419 0.5000000), wk = 0.0024213 k( 94) = ( 0.4596774 -0.4596774 0.5000000), wk = 0.0024213 k( 95) = ( 0.4516129 -0.4516129 0.5000000), wk = 0.0024213 k( 96) = ( 0.4435484 -0.4435484 0.5000000), wk = 0.0024213 k( 97) = ( 0.4354839 -0.4354839 0.5000000), wk = 0.0024213 k( 98) = ( 0.4274193 -0.4274194 0.5000000), wk = 0.0024213 k( 99) = ( 0.4193548 -0.4193548 0.5000000), wk = 0.0024213 k( 100) = ( 0.4112903 -0.4112903 0.5000000), wk = 0.0024213 k( 101) = ( 0.4032258 -0.4032258 0.5000000), wk = 0.0024213 k( 102) = ( 0.3951613 -0.3951613 0.5000000), wk = 0.0024213 k( 103) = ( 0.3870968 -0.3870968 0.5000000), wk = 0.0024213 k( 104) = ( 0.3790323 -0.3790323 0.5000000), wk = 0.0024213 k( 105) = ( 0.3709677 -0.3709677 0.5000000), wk = 0.0024213 k( 106) = ( 0.3629032 -0.3629032 0.5000000), wk = 0.0024213 k( 107) = ( 0.3548387 -0.3548387 0.5000000), wk = 0.0024213 k( 108) = ( 0.3467742 -0.3467742 0.5000000), wk = 0.0024213 k( 109) = ( 0.3387097 -0.3387097 0.5000000), wk = 0.0024213 k( 110) = ( 0.3306452 -0.3306452 0.5000000), wk = 0.0024213 k( 111) = ( 0.3225807 -0.3225807 0.5000000), wk = 0.0024213 k( 112) = ( 0.3145161 -0.3145161 0.5000000), wk = 0.0024213 k( 113) = ( 0.3064516 -0.3064516 0.5000000), wk = 0.0024213 k( 114) = ( 0.2983871 -0.2983871 0.5000000), wk = 0.0024213 k( 115) = ( 0.2903226 -0.2903226 0.5000000), wk = 0.0024213 k( 116) = ( 0.2822581 -0.2822581 0.5000000), wk = 0.0024213 k( 117) = ( 0.2741936 -0.2741936 0.5000000), wk = 0.0024213 k( 118) = ( 0.2661290 -0.2661290 0.5000000), wk = 0.0024213 k( 119) = ( 0.2580645 -0.2580645 0.5000000), wk = 0.0024213 k( 120) = ( 0.2500000 -0.2500000 0.5000000), wk = 0.0024213 k( 121) = ( 0.2419355 -0.2419355 0.5000000), wk = 0.0024213 k( 122) = ( 0.2338710 -0.2338710 0.5000000), wk = 0.0024213 k( 123) = ( 0.2258064 -0.2258064 0.5000000), wk = 0.0024213 k( 124) = ( 0.2177419 -0.2177419 0.5000000), wk = 0.0024213 k( 125) = ( 0.2096774 -0.2096774 0.5000000), wk = 0.0024213 k( 126) = ( 0.2016129 -0.2016129 0.5000000), wk = 0.0024213 k( 127) = ( 0.1935484 -0.1935484 0.5000000), wk = 0.0024213 k( 128) = ( 0.1854839 -0.1854839 0.5000000), wk = 0.0024213 k( 129) = ( 0.1774194 -0.1774194 0.5000000), wk = 0.0024213 k( 130) = ( 0.1693548 -0.1693548 0.5000000), wk = 0.0024213 k( 131) = ( 0.1612903 -0.1612903 0.5000000), wk = 0.0024213 k( 132) = ( 0.1532258 -0.1532258 0.5000000), wk = 0.0024213 k( 133) = ( 0.1451613 -0.1451613 0.5000000), wk = 0.0024213 k( 134) = ( 0.1370968 -0.1370968 0.5000000), wk = 0.0024213 k( 135) = ( 0.1290323 -0.1290323 0.5000000), wk = 0.0024213 k( 136) = ( 0.1209677 -0.1209677 0.5000000), wk = 0.0024213 k( 137) = ( 0.1129032 -0.1129032 0.5000000), wk = 0.0024213 k( 138) = ( 0.1048387 -0.1048387 0.5000000), wk = 0.0024213 k( 139) = ( 0.0967742 -0.0967742 0.5000000), wk = 0.0024213 k( 140) = ( 0.0887097 -0.0887097 0.5000000), wk = 0.0024213 k( 141) = ( 0.0806452 -0.0806452 0.5000000), wk = 0.0024213 k( 142) = ( 0.0725806 -0.0725806 0.5000000), wk = 0.0024213 k( 143) = ( 0.0645161 -0.0645161 0.5000000), wk = 0.0024213 k( 144) = ( 0.0564516 -0.0564516 0.5000000), wk = 0.0024213 k( 145) = ( 0.0483871 -0.0483871 0.5000000), wk = 0.0024213 k( 146) = ( 0.0403226 -0.0403226 0.5000000), wk = 0.0024213 k( 147) = ( 0.0322581 -0.0322581 0.5000000), wk = 0.0024213 k( 148) = ( 0.0241936 -0.0241936 0.5000000), wk = 0.0024213 k( 149) = ( 0.0161290 -0.0161290 0.5000000), wk = 0.0024213 k( 150) = ( 0.0080645 -0.0080645 0.5000000), wk = 0.0024213 k( 151) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0024213 k( 152) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0024213 k( 153) = ( 0.0000000 0.0000000 0.4919355), wk = 0.0024213 k( 154) = ( 0.0000000 0.0000000 0.4838710), wk = 0.0024213 k( 155) = ( 0.0000000 0.0000000 0.4758064), wk = 0.0024213 k( 156) = ( 0.0000000 0.0000000 0.4677419), wk = 0.0024213 k( 157) = ( 0.0000000 0.0000000 0.4596774), wk = 0.0024213 k( 158) = ( 0.0000000 0.0000000 0.4516129), wk = 0.0024213 k( 159) = ( 0.0000000 0.0000000 0.4435484), wk = 0.0024213 k( 160) = ( 0.0000000 0.0000000 0.4354839), wk = 0.0024213 k( 161) = ( 0.0000000 0.0000000 0.4274193), wk = 0.0024213 k( 162) = ( 0.0000000 0.0000000 0.4193548), wk = 0.0024213 k( 163) = ( 0.0000000 0.0000000 0.4112903), wk = 0.0024213 k( 164) = ( 0.0000000 0.0000000 0.4032258), wk = 0.0024213 k( 165) = ( 0.0000000 0.0000000 0.3951613), wk = 0.0024213 k( 166) = ( 0.0000000 0.0000000 0.3870968), wk = 0.0024213 k( 167) = ( 0.0000000 0.0000000 0.3790323), wk = 0.0024213 k( 168) = ( 0.0000000 0.0000000 0.3709677), wk = 0.0024213 k( 169) = ( 0.0000000 0.0000000 0.3629032), wk = 0.0024213 k( 170) = ( 0.0000000 0.0000000 0.3548387), wk = 0.0024213 k( 171) = ( 0.0000000 0.0000000 0.3467742), wk = 0.0024213 k( 172) = ( 0.0000000 0.0000000 0.3387097), wk = 0.0024213 k( 173) = ( 0.0000000 0.0000000 0.3306452), wk = 0.0024213 k( 174) = ( 0.0000000 0.0000000 0.3225807), wk = 0.0024213 k( 175) = ( 0.0000000 0.0000000 0.3145161), wk = 0.0024213 k( 176) = ( 0.0000000 0.0000000 0.3064516), wk = 0.0024213 k( 177) = ( 0.0000000 0.0000000 0.2983871), wk = 0.0024213 k( 178) = ( 0.0000000 0.0000000 0.2903226), wk = 0.0024213 k( 179) = ( 0.0000000 0.0000000 0.2822581), wk = 0.0024213 k( 180) = ( 0.0000000 0.0000000 0.2741936), wk = 0.0024213 k( 181) = ( 0.0000000 0.0000000 0.2661290), wk = 0.0024213 k( 182) = ( 0.0000000 0.0000000 0.2580645), wk = 0.0024213 k( 183) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0024213 k( 184) = ( 0.0000000 0.0000000 0.2419355), wk = 0.0024213 k( 185) = ( 0.0000000 0.0000000 0.2338710), wk = 0.0024213 k( 186) = ( 0.0000000 0.0000000 0.2258064), wk = 0.0024213 k( 187) = ( 0.0000000 0.0000000 0.2177419), wk = 0.0024213 k( 188) = ( 0.0000000 0.0000000 0.2096774), wk = 0.0024213 k( 189) = ( 0.0000000 0.0000000 0.2016129), wk = 0.0024213 k( 190) = ( 0.0000000 0.0000000 0.1935484), wk = 0.0024213 k( 191) = ( 0.0000000 0.0000000 0.1854839), wk = 0.0024213 k( 192) = ( 0.0000000 0.0000000 0.1774194), wk = 0.0024213 k( 193) = ( 0.0000000 0.0000000 0.1693548), wk = 0.0024213 k( 194) = ( 0.0000000 0.0000000 0.1612903), wk = 0.0024213 k( 195) = ( 0.0000000 0.0000000 0.1532258), wk = 0.0024213 k( 196) = ( 0.0000000 0.0000000 0.1451613), wk = 0.0024213 k( 197) = ( 0.0000000 0.0000000 0.1370968), wk = 0.0024213 k( 198) = ( 0.0000000 0.0000000 0.1290323), wk = 0.0024213 k( 199) = ( 0.0000000 0.0000000 0.1209677), wk = 0.0024213 k( 200) = ( 0.0000000 0.0000000 0.1129032), wk = 0.0024213 k( 201) = ( 0.0000000 0.0000000 0.1048387), wk = 0.0024213 k( 202) = ( 0.0000000 0.0000000 0.0967742), wk = 0.0024213 k( 203) = ( 0.0000000 0.0000000 0.0887097), wk = 0.0024213 k( 204) = ( 0.0000000 0.0000000 0.0806452), wk = 0.0024213 k( 205) = ( 0.0000000 0.0000000 0.0725806), wk = 0.0024213 k( 206) = ( 0.0000000 0.0000000 0.0645161), wk = 0.0024213 k( 207) = ( 0.0000000 0.0000000 0.0564516), wk = 0.0024213 k( 208) = ( 0.0000000 0.0000000 0.0483871), wk = 0.0024213 k( 209) = ( 0.0000000 0.0000000 0.0403226), wk = 0.0024213 k( 210) = ( 0.0000000 0.0000000 0.0322581), wk = 0.0024213 k( 211) = ( 0.0000000 0.0000000 0.0241935), wk = 0.0024213 k( 212) = ( 0.0000000 0.0000000 0.0161290), wk = 0.0024213 k( 213) = ( 0.0000000 0.0000000 0.0080645), wk = 0.0024213 k( 214) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024213 k( 215) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024213 k( 216) = ( 0.0032895 0.0032895 0.0032895), wk = 0.0024213 k( 217) = ( 0.0065790 0.0065790 0.0065790), wk = 0.0024213 k( 218) = ( 0.0098684 0.0098684 0.0098684), wk = 0.0024213 k( 219) = ( 0.0131579 0.0131579 0.0131579), wk = 0.0024213 k( 220) = ( 0.0164474 0.0164474 0.0164474), wk = 0.0024213 k( 221) = ( 0.0197368 0.0197368 0.0197368), wk = 0.0024213 k( 222) = ( 0.0230263 0.0230263 0.0230263), wk = 0.0024213 k( 223) = ( 0.0263158 0.0263158 0.0263158), wk = 0.0024213 k( 224) = ( 0.0296053 0.0296053 0.0296053), wk = 0.0024213 k( 225) = ( 0.0328947 0.0328947 0.0328947), wk = 0.0024213 k( 226) = ( 0.0361842 0.0361842 0.0361842), wk = 0.0024213 k( 227) = ( 0.0394737 0.0394737 0.0394737), wk = 0.0024213 k( 228) = ( 0.0427632 0.0427632 0.0427632), wk = 0.0024213 k( 229) = ( 0.0460526 0.0460526 0.0460526), wk = 0.0024213 k( 230) = ( 0.0493421 0.0493421 0.0493421), wk = 0.0024213 k( 231) = ( 0.0526316 0.0526316 0.0526316), wk = 0.0024213 k( 232) = ( 0.0559210 0.0559210 0.0559210), wk = 0.0024213 k( 233) = ( 0.0592105 0.0592105 0.0592105), wk = 0.0024213 k( 234) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0024213 k( 235) = ( 0.0657895 0.0657895 0.0657895), wk = 0.0024213 k( 236) = ( 0.0690790 0.0690790 0.0690789), wk = 0.0024213 k( 237) = ( 0.0723684 0.0723684 0.0723684), wk = 0.0024213 k( 238) = ( 0.0756579 0.0756579 0.0756579), wk = 0.0024213 k( 239) = ( 0.0789474 0.0789474 0.0789474), wk = 0.0024213 k( 240) = ( 0.0822368 0.0822368 0.0822368), wk = 0.0024213 k( 241) = ( 0.0855263 0.0855263 0.0855263), wk = 0.0024213 k( 242) = ( 0.0888158 0.0888158 0.0888158), wk = 0.0024213 k( 243) = ( 0.0921053 0.0921053 0.0921053), wk = 0.0024213 k( 244) = ( 0.0953947 0.0953947 0.0953947), wk = 0.0024213 k( 245) = ( 0.0986842 0.0986842 0.0986842), wk = 0.0024213 k( 246) = ( 0.1019737 0.1019737 0.1019737), wk = 0.0024213 k( 247) = ( 0.1052632 0.1052632 0.1052632), wk = 0.0024213 k( 248) = ( 0.1085526 0.1085526 0.1085526), wk = 0.0024213 k( 249) = ( 0.1118421 0.1118421 0.1118421), wk = 0.0024213 k( 250) = ( 0.1151316 0.1151316 0.1151316), wk = 0.0024213 k( 251) = ( 0.1184210 0.1184210 0.1184210), wk = 0.0024213 k( 252) = ( 0.1217105 0.1217105 0.1217105), wk = 0.0024213 k( 253) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0024213 k( 254) = ( 0.1282895 0.1282895 0.1282895), wk = 0.0024213 k( 255) = ( 0.1315790 0.1315790 0.1315789), wk = 0.0024213 k( 256) = ( 0.1348684 0.1348684 0.1348684), wk = 0.0024213 k( 257) = ( 0.1381579 0.1381579 0.1381579), wk = 0.0024213 k( 258) = ( 0.1414474 0.1414474 0.1414474), wk = 0.0024213 k( 259) = ( 0.1447368 0.1447368 0.1447368), wk = 0.0024213 k( 260) = ( 0.1480263 0.1480263 0.1480263), wk = 0.0024213 k( 261) = ( 0.1513158 0.1513158 0.1513158), wk = 0.0024213 k( 262) = ( 0.1546053 0.1546053 0.1546053), wk = 0.0024213 k( 263) = ( 0.1578947 0.1578947 0.1578947), wk = 0.0024213 k( 264) = ( 0.1611842 0.1611842 0.1611842), wk = 0.0024213 k( 265) = ( 0.1644737 0.1644737 0.1644737), wk = 0.0024213 k( 266) = ( 0.1677632 0.1677632 0.1677632), wk = 0.0024213 k( 267) = ( 0.1710526 0.1710526 0.1710526), wk = 0.0024213 k( 268) = ( 0.1743421 0.1743421 0.1743421), wk = 0.0024213 k( 269) = ( 0.1776316 0.1776316 0.1776316), wk = 0.0024213 k( 270) = ( 0.1809210 0.1809211 0.1809210), wk = 0.0024213 k( 271) = ( 0.1842105 0.1842105 0.1842105), wk = 0.0024213 k( 272) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0024213 k( 273) = ( 0.1907895 0.1907895 0.1907895), wk = 0.0024213 k( 274) = ( 0.1940790 0.1940790 0.1940790), wk = 0.0024213 k( 275) = ( 0.1973684 0.1973684 0.1973684), wk = 0.0024213 k( 276) = ( 0.2006579 0.2006579 0.2006579), wk = 0.0024213 k( 277) = ( 0.2039474 0.2039474 0.2039474), wk = 0.0024213 k( 278) = ( 0.2072368 0.2072368 0.2072368), wk = 0.0024213 k( 279) = ( 0.2105263 0.2105263 0.2105263), wk = 0.0024213 k( 280) = ( 0.2138158 0.2138158 0.2138158), wk = 0.0024213 k( 281) = ( 0.2171053 0.2171053 0.2171053), wk = 0.0024213 k( 282) = ( 0.2203947 0.2203947 0.2203947), wk = 0.0024213 k( 283) = ( 0.2236842 0.2236842 0.2236842), wk = 0.0024213 k( 284) = ( 0.2269737 0.2269737 0.2269737), wk = 0.0024213 k( 285) = ( 0.2302632 0.2302632 0.2302632), wk = 0.0024213 k( 286) = ( 0.2335526 0.2335526 0.2335526), wk = 0.0024213 k( 287) = ( 0.2368421 0.2368421 0.2368421), wk = 0.0024213 k( 288) = ( 0.2401316 0.2401316 0.2401316), wk = 0.0024213 k( 289) = ( 0.2434210 0.2434211 0.2434210), wk = 0.0024213 k( 290) = ( 0.2467105 0.2467105 0.2467105), wk = 0.0024213 k( 291) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0024213 k( 292) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0024213 k( 293) = ( 0.2532895 0.2401316 0.2532895), wk = 0.0024213 k( 294) = ( 0.2565789 0.2302632 0.2565789), wk = 0.0024213 k( 295) = ( 0.2598684 0.2203947 0.2598684), wk = 0.0024213 k( 296) = ( 0.2631579 0.2105263 0.2631579), wk = 0.0024213 k( 297) = ( 0.2664474 0.2006579 0.2664474), wk = 0.0024213 k( 298) = ( 0.2697368 0.1907895 0.2697368), wk = 0.0024213 k( 299) = ( 0.2730263 0.1809210 0.2730263), wk = 0.0024213 k( 300) = ( 0.2763158 0.1710526 0.2763158), wk = 0.0024213 k( 301) = ( 0.2796053 0.1611842 0.2796053), wk = 0.0024213 k( 302) = ( 0.2828947 0.1513158 0.2828947), wk = 0.0024213 k( 303) = ( 0.2861842 0.1414474 0.2861842), wk = 0.0024213 k( 304) = ( 0.2894737 0.1315790 0.2894737), wk = 0.0024213 k( 305) = ( 0.2927632 0.1217105 0.2927632), wk = 0.0024213 k( 306) = ( 0.2960526 0.1118421 0.2960526), wk = 0.0024213 k( 307) = ( 0.2993421 0.1019737 0.2993421), wk = 0.0024213 k( 308) = ( 0.3026316 0.0921053 0.3026316), wk = 0.0024213 k( 309) = ( 0.3059211 0.0822368 0.3059211), wk = 0.0024213 k( 310) = ( 0.3092105 0.0723684 0.3092105), wk = 0.0024213 k( 311) = ( 0.3125000 0.0625000 0.3125000), wk = 0.0024213 k( 312) = ( 0.3157895 0.0526316 0.3157895), wk = 0.0024213 k( 313) = ( 0.3190789 0.0427632 0.3190789), wk = 0.0024213 k( 314) = ( 0.3223684 0.0328947 0.3223684), wk = 0.0024213 k( 315) = ( 0.3256579 0.0230263 0.3256579), wk = 0.0024213 k( 316) = ( 0.3289474 0.0131579 0.3289474), wk = 0.0024213 k( 317) = ( 0.3322368 0.0032895 0.3322368), wk = 0.0024213 k( 318) = ( 0.3355263 -0.0065790 0.3355263), wk = 0.0024213 k( 319) = ( 0.3388158 -0.0164474 0.3388158), wk = 0.0024213 k( 320) = ( 0.3421053 -0.0263158 0.3421053), wk = 0.0024213 k( 321) = ( 0.3453947 -0.0361842 0.3453947), wk = 0.0024213 k( 322) = ( 0.3486842 -0.0460526 0.3486842), wk = 0.0024213 k( 323) = ( 0.3519737 -0.0559211 0.3519737), wk = 0.0024213 k( 324) = ( 0.3552632 -0.0657895 0.3552632), wk = 0.0024213 k( 325) = ( 0.3585526 -0.0756579 0.3585526), wk = 0.0024213 k( 326) = ( 0.3618421 -0.0855263 0.3618421), wk = 0.0024213 k( 327) = ( 0.3651316 -0.0953947 0.3651316), wk = 0.0024213 k( 328) = ( 0.3684211 -0.1052632 0.3684211), wk = 0.0024213 k( 329) = ( 0.3717105 -0.1151316 0.3717105), wk = 0.0024213 k( 330) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0024213 k( 331) = ( 0.3782895 -0.1348684 0.3782895), wk = 0.0024213 k( 332) = ( 0.3815789 -0.1447368 0.3815789), wk = 0.0024213 k( 333) = ( 0.3848684 -0.1546053 0.3848684), wk = 0.0024213 k( 334) = ( 0.3881579 -0.1644737 0.3881579), wk = 0.0024213 k( 335) = ( 0.3914474 -0.1743421 0.3914474), wk = 0.0024213 k( 336) = ( 0.3947368 -0.1842105 0.3947368), wk = 0.0024213 k( 337) = ( 0.3980263 -0.1940790 0.3980263), wk = 0.0024213 k( 338) = ( 0.4013158 -0.2039474 0.4013158), wk = 0.0024213 k( 339) = ( 0.4046053 -0.2138158 0.4046053), wk = 0.0024213 k( 340) = ( 0.4078947 -0.2236842 0.4078947), wk = 0.0024213 k( 341) = ( 0.4111842 -0.2335526 0.4111842), wk = 0.0024213 k( 342) = ( 0.4144737 -0.2434211 0.4144737), wk = 0.0024213 k( 343) = ( 0.4177632 -0.2532895 0.4177632), wk = 0.0024213 k( 344) = ( 0.4210526 -0.2631579 0.4210526), wk = 0.0024213 k( 345) = ( 0.4243421 -0.2730263 0.4243421), wk = 0.0024213 k( 346) = ( 0.4276316 -0.2828947 0.4276316), wk = 0.0024213 k( 347) = ( 0.4309211 -0.2927632 0.4309210), wk = 0.0024213 k( 348) = ( 0.4342105 -0.3026316 0.4342105), wk = 0.0024213 k( 349) = ( 0.4375000 -0.3125000 0.4375000), wk = 0.0024213 k( 350) = ( 0.4407895 -0.3223684 0.4407895), wk = 0.0024213 k( 351) = ( 0.4440789 -0.3322368 0.4440789), wk = 0.0024213 k( 352) = ( 0.4473684 -0.3421053 0.4473684), wk = 0.0024213 k( 353) = ( 0.4506579 -0.3519737 0.4506579), wk = 0.0024213 k( 354) = ( 0.4539474 -0.3618421 0.4539474), wk = 0.0024213 k( 355) = ( 0.4572368 -0.3717105 0.4572368), wk = 0.0024213 k( 356) = ( 0.4605263 -0.3815789 0.4605263), wk = 0.0024213 k( 357) = ( 0.4638158 -0.3914474 0.4638158), wk = 0.0024213 k( 358) = ( 0.4671053 -0.4013158 0.4671053), wk = 0.0024213 k( 359) = ( 0.4703947 -0.4111842 0.4703947), wk = 0.0024213 k( 360) = ( 0.4736842 -0.4210526 0.4736842), wk = 0.0024213 k( 361) = ( 0.4769737 -0.4309211 0.4769737), wk = 0.0024213 k( 362) = ( 0.4802632 -0.4407895 0.4802632), wk = 0.0024213 k( 363) = ( 0.4835526 -0.4506579 0.4835526), wk = 0.0024213 k( 364) = ( 0.4868421 -0.4605263 0.4868421), wk = 0.0024213 k( 365) = ( 0.4901316 -0.4703947 0.4901316), wk = 0.0024213 k( 366) = ( 0.4934211 -0.4802632 0.4934210), wk = 0.0024213 k( 367) = ( 0.4967105 -0.4901316 0.4967105), wk = 0.0024213 k( 368) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0024213 k( 369) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0024213 k( 370) = ( 0.2443182 0.2443182 0.2556818), wk = 0.0024213 k( 371) = ( 0.2386364 0.2386364 0.2613636), wk = 0.0024213 k( 372) = ( 0.2329546 0.2329546 0.2670455), wk = 0.0024213 k( 373) = ( 0.2272727 0.2272727 0.2727273), wk = 0.0024213 k( 374) = ( 0.2215909 0.2215909 0.2784091), wk = 0.0024213 k( 375) = ( 0.2159091 0.2159091 0.2840909), wk = 0.0024213 k( 376) = ( 0.2102273 0.2102273 0.2897727), wk = 0.0024213 k( 377) = ( 0.2045454 0.2045455 0.2954546), wk = 0.0024213 k( 378) = ( 0.1988636 0.1988636 0.3011364), wk = 0.0024213 k( 379) = ( 0.1931818 0.1931818 0.3068182), wk = 0.0024213 k( 380) = ( 0.1875000 0.1875000 0.3125000), wk = 0.0024213 k( 381) = ( 0.1818182 0.1818182 0.3181818), wk = 0.0024213 k( 382) = ( 0.1761364 0.1761364 0.3238636), wk = 0.0024213 k( 383) = ( 0.1704546 0.1704545 0.3295454), wk = 0.0024213 k( 384) = ( 0.1647727 0.1647727 0.3352273), wk = 0.0024213 k( 385) = ( 0.1590909 0.1590909 0.3409091), wk = 0.0024213 k( 386) = ( 0.1534091 0.1534091 0.3465909), wk = 0.0024213 k( 387) = ( 0.1477273 0.1477273 0.3522727), wk = 0.0024213 k( 388) = ( 0.1420454 0.1420454 0.3579545), wk = 0.0024213 k( 389) = ( 0.1363636 0.1363636 0.3636364), wk = 0.0024213 k( 390) = ( 0.1306818 0.1306818 0.3693182), wk = 0.0024213 k( 391) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0024213 k( 392) = ( 0.1193182 0.1193182 0.3806818), wk = 0.0024213 k( 393) = ( 0.1136364 0.1136364 0.3863636), wk = 0.0024213 k( 394) = ( 0.1079545 0.1079546 0.3920454), wk = 0.0024213 k( 395) = ( 0.1022727 0.1022727 0.3977273), wk = 0.0024213 k( 396) = ( 0.0965909 0.0965909 0.4034091), wk = 0.0024213 k( 397) = ( 0.0909091 0.0909091 0.4090909), wk = 0.0024213 k( 398) = ( 0.0852273 0.0852273 0.4147727), wk = 0.0024213 k( 399) = ( 0.0795455 0.0795455 0.4204545), wk = 0.0024213 k( 400) = ( 0.0738636 0.0738636 0.4261364), wk = 0.0024213 k( 401) = ( 0.0681818 0.0681818 0.4318182), wk = 0.0024213 k( 402) = ( 0.0625000 0.0625000 0.4375000), wk = 0.0024213 k( 403) = ( 0.0568182 0.0568182 0.4431818), wk = 0.0024213 k( 404) = ( 0.0511364 0.0511364 0.4488636), wk = 0.0024213 k( 405) = ( 0.0454546 0.0454546 0.4545455), wk = 0.0024213 k( 406) = ( 0.0397727 0.0397727 0.4602273), wk = 0.0024213 k( 407) = ( 0.0340909 0.0340909 0.4659091), wk = 0.0024213 k( 408) = ( 0.0284091 0.0284091 0.4715909), wk = 0.0024213 k( 409) = ( 0.0227273 0.0227273 0.4772727), wk = 0.0024213 k( 410) = ( 0.0170455 0.0170455 0.4829545), wk = 0.0024213 k( 411) = ( 0.0113636 0.0113636 0.4886364), wk = 0.0024213 k( 412) = ( 0.0056818 0.0056818 0.4943182), wk = 0.0024213 k( 413) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0024213 Dense grid: 7707 G-vectors FFT dimensions: ( 27, 27, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 56, 12) NL pseudopotentials 0.01 Mb ( 28, 16) Each V/rho on FFT grid 0.01 Mb ( 729) Each G-vector array 0.00 Mb ( 213) G-vector shells 0.00 Mb ( 62) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 56, 48) Each subspace H/S matrix 0.00 Mb ( 12, 12) Each matrix 0.01 Mb ( 16, 2, 12) The potential is recalculated from file : ./Zr.save/charge-density.dat Starting wfc are 18 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.6 secs Computing kpt #: 2 total cpu time spent up to now is 2.7 secs Computing kpt #: 3 total cpu time spent up to now is 2.7 secs Computing kpt #: 4 total cpu time spent up to now is 2.8 secs Computing kpt #: 5 total cpu time spent up to now is 2.8 secs Computing kpt #: 6 total cpu time spent up to now is 2.8 secs Computing kpt #: 7 total cpu time spent up to now is 2.9 secs Computing kpt #: 8 total cpu time spent up to now is 2.9 secs Computing kpt #: 9 total cpu time spent up to now is 2.9 secs Computing kpt #: 10 total cpu time spent up to now is 3.0 secs Computing kpt #: 11 total cpu time spent up to now is 3.0 secs Computing kpt #: 12 total cpu time spent up to now is 3.0 secs Computing kpt #: 13 total cpu time spent up to now is 3.1 secs Computing kpt #: 14 total cpu time spent up to now is 3.1 secs Computing kpt #: 15 total cpu time spent up to now is 3.1 secs Computing kpt #: 16 total cpu time spent up to now is 3.2 secs Computing kpt #: 17 total cpu time spent up to now is 3.2 secs Computing kpt #: 18 total cpu time spent up to now is 3.2 secs Computing kpt #: 19 total cpu time spent up to now is 3.3 secs Computing kpt #: 20 total cpu time spent up to now is 3.3 secs Computing kpt #: 21 total cpu time spent up to now is 3.3 secs Computing kpt #: 22 total cpu time spent up to now is 3.4 secs Computing kpt #: 23 total cpu time spent up to now is 3.4 secs Computing kpt #: 24 total cpu time spent up to now is 3.5 secs Computing kpt #: 25 total cpu time spent up to now is 3.5 secs Computing kpt #: 26 total cpu time spent up to now is 3.5 secs Computing kpt #: 27 total cpu time spent up to now is 3.6 secs Computing kpt #: 28 total cpu time spent up to now is 3.6 secs Computing kpt #: 29 total cpu time spent up to now is 3.6 secs Computing kpt #: 30 total cpu time spent up to now is 3.7 secs Computing kpt #: 31 total cpu time spent up to now is 3.7 secs Computing kpt #: 32 total cpu time spent up to now is 3.7 secs Computing kpt #: 33 total cpu time spent up to now is 3.8 secs Computing kpt #: 34 total cpu time spent up to now is 3.8 secs Computing kpt #: 35 total cpu time spent up to now is 3.9 secs Computing kpt #: 36 total cpu time spent up to now is 3.9 secs Computing kpt #: 37 total cpu time spent up to now is 3.9 secs Computing kpt #: 38 total cpu time spent up to now is 4.0 secs Computing kpt #: 39 total cpu time spent up to now is 4.0 secs Computing kpt #: 40 total cpu time spent up to now is 4.0 secs Computing kpt #: 41 total cpu time spent up to now is 4.1 secs Computing kpt #: 42 total cpu time spent up to now is 4.1 secs Computing kpt #: 43 total cpu time spent up to now is 4.1 secs Computing kpt #: 44 total cpu time spent up to now is 4.2 secs Computing kpt #: 45 total cpu time spent up to now is 4.2 secs Computing kpt #: 46 total cpu time spent up to now is 4.2 secs Computing kpt #: 47 total cpu time spent up to now is 4.3 secs Computing kpt #: 48 total cpu time spent up to now is 4.3 secs Computing kpt #: 49 total cpu time spent up to now is 4.4 secs Computing kpt #: 50 total cpu time spent up to now is 4.4 secs Computing kpt #: 51 total cpu time spent up to now is 4.4 secs Computing kpt #: 52 total cpu time spent up to now is 4.5 secs Computing kpt #: 53 total cpu time spent up to now is 4.5 secs Computing kpt #: 54 total cpu time spent up to now is 4.6 secs Computing kpt #: 55 total cpu time spent up to now is 4.6 secs Computing kpt #: 56 total cpu time spent up to now is 4.6 secs Computing kpt #: 57 total cpu time spent up to now is 4.7 secs Computing kpt #: 58 total cpu time spent up to now is 4.7 secs Computing kpt #: 59 total cpu time spent up to now is 4.7 secs Computing kpt #: 60 total cpu time spent up to now is 4.8 secs Computing kpt #: 61 total cpu time spent up to now is 4.8 secs Computing kpt #: 62 total cpu time spent up to now is 4.9 secs Computing kpt #: 63 total cpu time spent up to now is 4.9 secs Computing kpt #: 64 total cpu time spent up to now is 4.9 secs Computing kpt #: 65 total cpu time spent up to now is 5.0 secs Computing kpt #: 66 total cpu time spent up to now is 5.0 secs Computing kpt #: 67 total cpu time spent up to now is 5.0 secs Computing kpt #: 68 total cpu time spent up to now is 5.1 secs Computing kpt #: 69 total cpu time spent up to now is 5.1 secs Computing kpt #: 70 total cpu time spent up to now is 5.2 secs Computing kpt #: 71 total cpu time spent up to now is 5.2 secs Computing kpt #: 72 total cpu time spent up to now is 5.3 secs Computing kpt #: 73 total cpu time spent up to now is 5.3 secs Computing kpt #: 74 total cpu time spent up to now is 5.4 secs Computing kpt #: 75 total cpu time spent up to now is 5.4 secs Computing kpt #: 76 total cpu time spent up to now is 5.5 secs Computing kpt #: 77 total cpu time spent up to now is 5.5 secs Computing kpt #: 78 total cpu time spent up to now is 5.6 secs Computing kpt #: 79 total cpu time spent up to now is 5.6 secs Computing kpt #: 80 total cpu time spent up to now is 5.7 secs Computing kpt #: 81 total cpu time spent up to now is 5.7 secs Computing kpt #: 82 total cpu time spent up to now is 5.8 secs Computing kpt #: 83 total cpu time spent up to now is 5.9 secs Computing kpt #: 84 total cpu time spent up to now is 5.9 secs Computing kpt #: 85 total cpu time spent up to now is 6.0 secs Computing kpt #: 86 total cpu time spent up to now is 6.1 secs Computing kpt #: 87 total cpu time spent up to now is 6.1 secs Computing kpt #: 88 total cpu time spent up to now is 6.1 secs Computing kpt #: 89 total cpu time spent up to now is 6.2 secs Computing kpt #: 90 total cpu time spent up to now is 6.2 secs Computing kpt #: 91 total cpu time spent up to now is 6.3 secs Computing kpt #: 92 total cpu time spent up to now is 6.4 secs Computing kpt #: 93 total cpu time spent up to now is 6.4 secs Computing kpt #: 94 total cpu time spent up to now is 6.5 secs Computing kpt #: 95 total cpu time spent up to now is 6.5 secs Computing kpt #: 96 total cpu time spent up to now is 6.6 secs Computing kpt #: 97 total cpu time spent up to now is 6.7 secs Computing kpt #: 98 total cpu time spent up to now is 6.7 secs Computing kpt #: 99 total cpu time spent up to now is 6.8 secs Computing kpt #: 100 total cpu time spent up to now is 6.8 secs Computing kpt #: 101 total cpu time spent up to now is 6.9 secs Computing kpt #: 102 total cpu time spent up to now is 6.9 secs Computing kpt #: 103 total cpu time spent up to now is 7.0 secs Computing kpt #: 104 total cpu time spent up to now is 7.0 secs Computing kpt #: 105 total cpu time spent up to now is 7.1 secs Computing kpt #: 106 total cpu time spent up to now is 7.2 secs Computing kpt #: 107 total cpu time spent up to now is 7.2 secs Computing kpt #: 108 total cpu time spent up to now is 7.3 secs Computing kpt #: 109 total cpu time spent up to now is 7.3 secs Computing kpt #: 110 total cpu time spent up to now is 7.3 secs Computing kpt #: 111 total cpu time spent up to now is 7.4 secs Computing kpt #: 112 total cpu time spent up to now is 7.5 secs Computing kpt #: 113 total cpu time spent up to now is 7.5 secs Computing kpt #: 114 total cpu time spent up to now is 7.6 secs Computing kpt #: 115 total cpu time spent up to now is 7.6 secs Computing kpt #: 116 total cpu time spent up to now is 7.7 secs Computing kpt #: 117 total cpu time spent up to now is 7.7 secs Computing kpt #: 118 total cpu time spent up to now is 7.7 secs Computing kpt #: 119 total cpu time spent up to now is 7.8 secs Computing kpt #: 120 total cpu time spent up to now is 7.8 secs Computing kpt #: 121 total cpu time spent up to now is 7.9 secs Computing kpt #: 122 total cpu time spent up to now is 7.9 secs Computing kpt #: 123 total cpu time spent up to now is 8.0 secs Computing kpt #: 124 total cpu time spent up to now is 8.0 secs Computing kpt #: 125 total cpu time spent up to now is 8.0 secs Computing kpt #: 126 total cpu time spent up to now is 8.1 secs Computing kpt #: 127 total cpu time spent up to now is 8.1 secs Computing kpt #: 128 total cpu time spent up to now is 8.2 secs Computing kpt #: 129 total cpu time spent up to now is 8.2 secs Computing kpt #: 130 total cpu time spent up to now is 8.2 secs Computing kpt #: 131 total cpu time spent up to now is 8.3 secs Computing kpt #: 132 total cpu time spent up to now is 8.3 secs Computing kpt #: 133 total cpu time spent up to now is 8.4 secs Computing kpt #: 134 total cpu time spent up to now is 8.4 secs Computing kpt #: 135 total cpu time spent up to now is 8.4 secs Computing kpt #: 136 total cpu time spent up to now is 8.5 secs Computing kpt #: 137 total cpu time spent up to now is 8.5 secs Computing kpt #: 138 total cpu time spent up to now is 8.6 secs Computing kpt #: 139 total cpu time spent up to now is 8.6 secs Computing kpt #: 140 total cpu time spent up to now is 8.6 secs Computing kpt #: 141 total cpu time spent up to now is 8.7 secs Computing kpt #: 142 total cpu time spent up to now is 8.7 secs Computing kpt #: 143 total cpu time spent up to now is 8.8 secs Computing kpt #: 144 total cpu time spent up to now is 8.8 secs Computing kpt #: 145 total cpu time spent up to now is 8.8 secs Computing kpt #: 146 total cpu time spent up to now is 8.9 secs Computing kpt #: 147 total cpu time spent up to now is 8.9 secs Computing kpt #: 148 total cpu time spent up to now is 8.9 secs Computing kpt #: 149 total cpu time spent up to now is 9.0 secs Computing kpt #: 150 total cpu time spent up to now is 9.0 secs Computing kpt #: 151 total cpu time spent up to now is 9.1 secs Computing kpt #: 152 total cpu time spent up to now is 9.1 secs Computing kpt #: 153 total cpu time spent up to now is 9.2 secs Computing kpt #: 154 total cpu time spent up to now is 9.2 secs Computing kpt #: 155 total cpu time spent up to now is 9.2 secs Computing kpt #: 156 total cpu time spent up to now is 9.3 secs Computing kpt #: 157 total cpu time spent up to now is 9.3 secs Computing kpt #: 158 total cpu time spent up to now is 9.3 secs Computing kpt #: 159 total cpu time spent up to now is 9.4 secs Computing kpt #: 160 total cpu time spent up to now is 9.4 secs Computing kpt #: 161 total cpu time spent up to now is 9.5 secs Computing kpt #: 162 total cpu time spent up to now is 9.6 secs Computing kpt #: 163 total cpu time spent up to now is 9.7 secs Computing kpt #: 164 total cpu time spent up to now is 9.7 secs Computing kpt #: 165 total cpu time spent up to now is 9.7 secs Computing kpt #: 166 total cpu time spent up to now is 9.8 secs Computing kpt #: 167 total cpu time spent up to now is 9.8 secs Computing kpt #: 168 total cpu time spent up to now is 9.9 secs Computing kpt #: 169 total cpu time spent up to now is 9.9 secs Computing kpt #: 170 total cpu time spent up to now is 9.9 secs Computing kpt #: 171 total cpu time spent up to now is 10.0 secs Computing kpt #: 172 total cpu time spent up to now is 10.0 secs Computing kpt #: 173 total cpu time spent up to now is 10.0 secs Computing kpt #: 174 total cpu time spent up to now is 10.1 secs Computing kpt #: 175 total cpu time spent up to now is 10.1 secs Computing kpt #: 176 total cpu time spent up to now is 10.1 secs Computing kpt #: 177 total cpu time spent up to now is 10.2 secs Computing kpt #: 178 total cpu time spent up to now is 10.2 secs Computing kpt #: 179 total cpu time spent up to now is 10.2 secs Computing kpt #: 180 total cpu time spent up to now is 10.3 secs Computing kpt #: 181 total cpu time spent up to now is 10.3 secs Computing kpt #: 182 total cpu time spent up to now is 10.3 secs Computing kpt #: 183 total cpu time spent up to now is 10.4 secs Computing kpt #: 184 total cpu time spent up to now is 10.4 secs Computing kpt #: 185 total cpu time spent up to now is 10.4 secs Computing kpt #: 186 total cpu time spent up to now is 10.5 secs Computing kpt #: 187 total cpu time spent up to now is 10.5 secs Computing kpt #: 188 total cpu time spent up to now is 10.5 secs Computing kpt #: 189 total cpu time spent up to now is 10.6 secs Computing kpt #: 190 total cpu time spent up to now is 10.6 secs Computing kpt #: 191 total cpu time spent up to now is 10.6 secs Computing kpt #: 192 total cpu time spent up to now is 10.7 secs Computing kpt #: 193 total cpu time spent up to now is 10.7 secs Computing kpt #: 194 total cpu time spent up to now is 10.7 secs Computing kpt #: 195 total cpu time spent up to now is 10.8 secs Computing kpt #: 196 total cpu time spent up to now is 10.8 secs Computing kpt #: 197 total cpu time spent up to now is 10.8 secs Computing kpt #: 198 total cpu time spent up to now is 10.9 secs Computing kpt #: 199 total cpu time spent up to now is 10.9 secs Computing kpt #: 200 total cpu time spent up to now is 11.0 secs Computing kpt #: 201 total cpu time spent up to now is 11.0 secs Computing kpt #: 202 total cpu time spent up to now is 11.0 secs Computing kpt #: 203 total cpu time spent up to now is 11.1 secs Computing kpt #: 204 total cpu time spent up to now is 11.1 secs Computing kpt #: 205 total cpu time spent up to now is 11.1 secs Computing kpt #: 206 total cpu time spent up to now is 11.2 secs Computing kpt #: 207 total cpu time spent up to now is 11.2 secs Computing kpt #: 208 total cpu time spent up to now is 11.2 secs Computing kpt #: 209 total cpu time spent up to now is 11.3 secs Computing kpt #: 210 total cpu time spent up to now is 11.3 secs Computing kpt #: 211 total cpu time spent up to now is 11.3 secs Computing kpt #: 212 total cpu time spent up to now is 11.4 secs Computing kpt #: 213 total cpu time spent up to now is 11.4 secs Computing kpt #: 214 total cpu time spent up to now is 11.4 secs Computing kpt #: 215 total cpu time spent up to now is 11.5 secs Computing kpt #: 216 total cpu time spent up to now is 11.5 secs Computing kpt #: 217 total cpu time spent up to now is 11.5 secs Computing kpt #: 218 total cpu time spent up to now is 11.5 secs Computing kpt #: 219 total cpu time spent up to now is 11.6 secs Computing kpt #: 220 total cpu time spent up to now is 11.6 secs Computing kpt #: 221 total cpu time spent up to now is 11.6 secs Computing kpt #: 222 total cpu time spent up to now is 11.7 secs Computing kpt #: 223 total cpu time spent up to now is 11.7 secs Computing kpt #: 224 total cpu time spent up to now is 11.7 secs Computing kpt #: 225 total cpu time spent up to now is 11.8 secs Computing kpt #: 226 total cpu time spent up to now is 11.8 secs Computing kpt #: 227 total cpu time spent up to now is 11.9 secs Computing kpt #: 228 total cpu time spent up to now is 11.9 secs Computing kpt #: 229 total cpu time spent up to now is 11.9 secs Computing kpt #: 230 total cpu time spent up to now is 12.0 secs Computing kpt #: 231 total cpu time spent up to now is 12.0 secs Computing kpt #: 232 total cpu time spent up to now is 12.0 secs Computing kpt #: 233 total cpu time spent up to now is 12.1 secs Computing kpt #: 234 total cpu time spent up to now is 12.1 secs Computing kpt #: 235 total cpu time spent up to now is 12.1 secs Computing kpt #: 236 total cpu time spent up to now is 12.2 secs Computing kpt #: 237 total cpu time spent up to now is 12.2 secs Computing kpt #: 238 total cpu time spent up to now is 12.2 secs Computing kpt #: 239 total cpu time spent up to now is 12.2 secs Computing kpt #: 240 total cpu time spent up to now is 12.3 secs Computing kpt #: 241 total cpu time spent up to now is 12.3 secs Computing kpt #: 242 total cpu time spent up to now is 12.4 secs Computing kpt #: 243 total cpu time spent up to now is 12.4 secs Computing kpt #: 244 total cpu time spent up to now is 12.4 secs Computing kpt #: 245 total cpu time spent up to now is 12.5 secs Computing kpt #: 246 total cpu time spent up to now is 12.5 secs Computing kpt #: 247 total cpu time spent up to now is 12.5 secs Computing kpt #: 248 total cpu time spent up to now is 12.6 secs Computing kpt #: 249 total cpu time spent up to now is 12.6 secs Computing kpt #: 250 total cpu time spent up to now is 12.6 secs Computing kpt #: 251 total cpu time spent up to now is 12.7 secs Computing kpt #: 252 total cpu time spent up to now is 12.7 secs Computing kpt #: 253 total cpu time spent up to now is 12.7 secs Computing kpt #: 254 total cpu time spent up to now is 12.8 secs Computing kpt #: 255 total cpu time spent up to now is 12.8 secs Computing kpt #: 256 total cpu time spent up to now is 12.8 secs Computing kpt #: 257 total cpu time spent up to now is 12.9 secs Computing kpt #: 258 total cpu time spent up to now is 12.9 secs Computing kpt #: 259 total cpu time spent up to now is 13.0 secs Computing kpt #: 260 total cpu time spent up to now is 13.0 secs Computing kpt #: 261 total cpu time spent up to now is 13.0 secs Computing kpt #: 262 total cpu time spent up to now is 13.1 secs Computing kpt #: 263 total cpu time spent up to now is 13.1 secs Computing kpt #: 264 total cpu time spent up to now is 13.1 secs Computing kpt #: 265 total cpu time spent up to now is 13.2 secs Computing kpt #: 266 total cpu time spent up to now is 13.2 secs Computing kpt #: 267 total cpu time spent up to now is 13.2 secs Computing kpt #: 268 total cpu time spent up to now is 13.3 secs Computing kpt #: 269 total cpu time spent up to now is 13.3 secs Computing kpt #: 270 total cpu time spent up to now is 13.4 secs Computing kpt #: 271 total cpu time spent up to now is 13.4 secs Computing kpt #: 272 total cpu time spent up to now is 13.5 secs Computing kpt #: 273 total cpu time spent up to now is 13.5 secs Computing kpt #: 274 total cpu time spent up to now is 13.6 secs Computing kpt #: 275 total cpu time spent up to now is 13.6 secs Computing kpt #: 276 total cpu time spent up to now is 13.7 secs Computing kpt #: 277 total cpu time spent up to now is 13.7 secs Computing kpt #: 278 total cpu time spent up to now is 13.8 secs Computing kpt #: 279 total cpu time spent up to now is 13.8 secs Computing kpt #: 280 total cpu time spent up to now is 13.9 secs Computing kpt #: 281 total cpu time spent up to now is 13.9 secs Computing kpt #: 282 total cpu time spent up to now is 14.0 secs Computing kpt #: 283 total cpu time spent up to now is 14.0 secs Computing kpt #: 284 total cpu time spent up to now is 14.1 secs Computing kpt #: 285 total cpu time spent up to now is 14.2 secs Computing kpt #: 286 total cpu time spent up to now is 14.2 secs Computing kpt #: 287 total cpu time spent up to now is 14.3 secs Computing kpt #: 288 total cpu time spent up to now is 14.3 secs Computing kpt #: 289 total cpu time spent up to now is 14.3 secs Computing kpt #: 290 total cpu time spent up to now is 14.4 secs Computing kpt #: 291 total cpu time spent up to now is 14.4 secs Computing kpt #: 292 total cpu time spent up to now is 14.5 secs Computing kpt #: 293 total cpu time spent up to now is 14.5 secs Computing kpt #: 294 total cpu time spent up to now is 14.5 secs Computing kpt #: 295 total cpu time spent up to now is 14.6 secs Computing kpt #: 296 total cpu time spent up to now is 14.6 secs Computing kpt #: 297 total cpu time spent up to now is 14.7 secs Computing kpt #: 298 total cpu time spent up to now is 14.7 secs Computing kpt #: 299 total cpu time spent up to now is 14.8 secs Computing kpt #: 300 total cpu time spent up to now is 14.8 secs Computing kpt #: 301 total cpu time spent up to now is 14.9 secs Computing kpt #: 302 total cpu time spent up to now is 14.9 secs Computing kpt #: 303 total cpu time spent up to now is 15.0 secs Computing kpt #: 304 total cpu time spent up to now is 15.0 secs Computing kpt #: 305 total cpu time spent up to now is 15.1 secs Computing kpt #: 306 total cpu time spent up to now is 15.1 secs Computing kpt #: 307 total cpu time spent up to now is 15.2 secs Computing kpt #: 308 total cpu time spent up to now is 15.2 secs Computing kpt #: 309 total cpu time spent up to now is 15.3 secs Computing kpt #: 310 total cpu time spent up to now is 15.3 secs Computing kpt #: 311 total cpu time spent up to now is 15.4 secs Computing kpt #: 312 total cpu time spent up to now is 15.5 secs Computing kpt #: 313 total cpu time spent up to now is 15.5 secs Computing kpt #: 314 total cpu time spent up to now is 15.6 secs Computing kpt #: 315 total cpu time spent up to now is 15.6 secs Computing kpt #: 316 total cpu time spent up to now is 15.7 secs Computing kpt #: 317 total cpu time spent up to now is 15.8 secs Computing kpt #: 318 total cpu time spent up to now is 15.8 secs Computing kpt #: 319 total cpu time spent up to now is 15.9 secs Computing kpt #: 320 total cpu time spent up to now is 15.9 secs Computing kpt #: 321 total cpu time spent up to now is 16.0 secs Computing kpt #: 322 total cpu time spent up to now is 16.1 secs Computing kpt #: 323 total cpu time spent up to now is 16.1 secs Computing kpt #: 324 total cpu time spent up to now is 16.2 secs Computing kpt #: 325 total cpu time spent up to now is 16.3 secs Computing kpt #: 326 total cpu time spent up to now is 16.3 secs Computing kpt #: 327 total cpu time spent up to now is 16.4 secs Computing kpt #: 328 total cpu time spent up to now is 16.5 secs Computing kpt #: 329 total cpu time spent up to now is 16.5 secs Computing kpt #: 330 total cpu time spent up to now is 16.6 secs Computing kpt #: 331 total cpu time spent up to now is 16.7 secs Computing kpt #: 332 total cpu time spent up to now is 16.7 secs Computing kpt #: 333 total cpu time spent up to now is 16.8 secs Computing kpt #: 334 total cpu time spent up to now is 16.9 secs Computing kpt #: 335 total cpu time spent up to now is 16.9 secs Computing kpt #: 336 total cpu time spent up to now is 17.0 secs Computing kpt #: 337 total cpu time spent up to now is 17.1 secs Computing kpt #: 338 total cpu time spent up to now is 17.1 secs Computing kpt #: 339 total cpu time spent up to now is 17.2 secs Computing kpt #: 340 total cpu time spent up to now is 17.3 secs Computing kpt #: 341 total cpu time spent up to now is 17.4 secs Computing kpt #: 342 total cpu time spent up to now is 17.4 secs Computing kpt #: 343 total cpu time spent up to now is 17.5 secs Computing kpt #: 344 total cpu time spent up to now is 17.5 secs Computing kpt #: 345 total cpu time spent up to now is 17.6 secs Computing kpt #: 346 total cpu time spent up to now is 17.7 secs Computing kpt #: 347 total cpu time spent up to now is 17.7 secs Computing kpt #: 348 total cpu time spent up to now is 17.8 secs Computing kpt #: 349 total cpu time spent up to now is 17.8 secs Computing kpt #: 350 total cpu time spent up to now is 17.9 secs Computing kpt #: 351 total cpu time spent up to now is 17.9 secs Computing kpt #: 352 total cpu time spent up to now is 18.0 secs Computing kpt #: 353 total cpu time spent up to now is 18.0 secs Computing kpt #: 354 total cpu time spent up to now is 18.1 secs Computing kpt #: 355 total cpu time spent up to now is 18.2 secs Computing kpt #: 356 total cpu time spent up to now is 18.2 secs Computing kpt #: 357 total cpu time spent up to now is 18.3 secs Computing kpt #: 358 total cpu time spent up to now is 18.3 secs Computing kpt #: 359 total cpu time spent up to now is 18.4 secs Computing kpt #: 360 total cpu time spent up to now is 18.5 secs Computing kpt #: 361 total cpu time spent up to now is 18.5 secs Computing kpt #: 362 total cpu time spent up to now is 18.6 secs Computing kpt #: 363 total cpu time spent up to now is 18.6 secs Computing kpt #: 364 total cpu time spent up to now is 18.7 secs Computing kpt #: 365 total cpu time spent up to now is 18.8 secs Computing kpt #: 366 total cpu time spent up to now is 18.8 secs Computing kpt #: 367 total cpu time spent up to now is 18.9 secs Computing kpt #: 368 total cpu time spent up to now is 18.9 secs Computing kpt #: 369 total cpu time spent up to now is 19.0 secs Computing kpt #: 370 total cpu time spent up to now is 19.0 secs Computing kpt #: 371 total cpu time spent up to now is 19.0 secs Computing kpt #: 372 total cpu time spent up to now is 19.1 secs Computing kpt #: 373 total cpu time spent up to now is 19.1 secs Computing kpt #: 374 total cpu time spent up to now is 19.2 secs Computing kpt #: 375 total cpu time spent up to now is 19.2 secs Computing kpt #: 376 total cpu time spent up to now is 19.3 secs Computing kpt #: 377 total cpu time spent up to now is 19.3 secs Computing kpt #: 378 total cpu time spent up to now is 19.4 secs Computing kpt #: 379 total cpu time spent up to now is 19.4 secs Computing kpt #: 380 total cpu time spent up to now is 19.7 secs Computing kpt #: 381 total cpu time spent up to now is 19.7 secs Computing kpt #: 382 total cpu time spent up to now is 19.8 secs Computing kpt #: 383 total cpu time spent up to now is 19.8 secs Computing kpt #: 384 total cpu time spent up to now is 19.9 secs Computing kpt #: 385 total cpu time spent up to now is 20.0 secs Computing kpt #: 386 total cpu time spent up to now is 20.1 secs Computing kpt #: 387 total cpu time spent up to now is 20.1 secs Computing kpt #: 388 total cpu time spent up to now is 20.2 secs Computing kpt #: 389 total cpu time spent up to now is 20.2 secs Computing kpt #: 390 total cpu time spent up to now is 20.3 secs Computing kpt #: 391 total cpu time spent up to now is 20.3 secs Computing kpt #: 392 total cpu time spent up to now is 20.4 secs Computing kpt #: 393 total cpu time spent up to now is 20.4 secs Computing kpt #: 394 total cpu time spent up to now is 20.5 secs Computing kpt #: 395 total cpu time spent up to now is 20.5 secs Computing kpt #: 396 total cpu time spent up to now is 20.6 secs Computing kpt #: 397 total cpu time spent up to now is 20.6 secs Computing kpt #: 398 total cpu time spent up to now is 20.6 secs Computing kpt #: 399 total cpu time spent up to now is 20.7 secs Computing kpt #: 400 total cpu time spent up to now is 20.7 secs Computing kpt #: 401 total cpu time spent up to now is 20.7 secs Computing kpt #: 402 total cpu time spent up to now is 20.8 secs Computing kpt #: 403 total cpu time spent up to now is 20.8 secs Computing kpt #: 404 total cpu time spent up to now is 20.9 secs Computing kpt #: 405 total cpu time spent up to now is 20.9 secs Computing kpt #: 406 total cpu time spent up to now is 20.9 secs Computing kpt #: 407 total cpu time spent up to now is 21.0 secs Computing kpt #: 408 total cpu time spent up to now is 21.0 secs Computing kpt #: 409 total cpu time spent up to now is 21.1 secs Computing kpt #: 410 total cpu time spent up to now is 21.1 secs Computing kpt #: 411 total cpu time spent up to now is 21.1 secs Computing kpt #: 412 total cpu time spent up to now is 21.2 secs Computing kpt #: 413 total cpu time spent up to now is 21.2 secs ethr = 2.50E-07, avg # of iterations = 10.5 total cpu time spent up to now is 21.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 959 PWs) bands (ev): 2.3962 2.3962 8.9819 8.9819 8.9819 8.9819 9.0643 9.0643 11.4397 11.4397 11.4397 11.4397 k = 0.0057-0.0041 0.0070 ( 959 PWs) bands (ev): 2.3984 2.3984 8.9816 8.9816 8.9826 8.9826 9.0645 9.0645 11.4364 11.4364 11.4410 11.4410 k = 0.0115-0.0081 0.0141 ( 959 PWs) bands (ev): 2.4049 2.4049 8.9807 8.9807 8.9844 8.9844 9.0651 9.0651 11.4263 11.4263 11.4447 11.4447 k = 0.0172-0.0122 0.0211 ( 959 PWs) bands (ev): 2.4157 2.4157 8.9792 8.9792 8.9873 8.9873 9.0664 9.0664 11.4096 11.4096 11.4510 11.4510 k = 0.0230-0.0163 0.0282 ( 959 PWs) bands (ev): 2.4308 2.4308 8.9771 8.9771 8.9909 8.9909 9.0687 9.0687 11.3863 11.3863 11.4597 11.4597 k = 0.0287-0.0203 0.0352 ( 959 PWs) bands (ev): 2.4502 2.4502 8.9744 8.9744 8.9946 8.9946 9.0726 9.0726 11.3566 11.3566 11.4709 11.4709 k = 0.0345-0.0244 0.0422 ( 959 PWs) bands (ev): 2.4739 2.4739 8.9713 8.9713 8.9978 8.9978 9.0788 9.0788 11.3206 11.3206 11.4845 11.4845 k = 0.0402-0.0284 0.0493 ( 959 PWs) bands (ev): 2.5018 2.5018 8.9677 8.9677 9.0000 9.0000 9.0878 9.0878 11.2785 11.2785 11.5005 11.5005 k = 0.0460-0.0325 0.0563 ( 955 PWs) bands (ev): 2.5339 2.5339 8.9638 8.9638 9.0009 9.0009 9.1000 9.1000 11.2305 11.2305 11.5188 11.5188 k = 0.0517-0.0366 0.0633 ( 955 PWs) bands (ev): 2.5701 2.5701 8.9596 8.9596 9.0006 9.0006 9.1154 9.1154 11.1769 11.1769 11.5392 11.5392 k = 0.0575-0.0406 0.0704 ( 955 PWs) bands (ev): 2.6104 2.6104 8.9551 8.9551 8.9992 8.9992 9.1338 9.1338 11.1180 11.1180 11.5619 11.5619 k = 0.0632-0.0447 0.0774 ( 955 PWs) bands (ev): 2.6547 2.6547 8.9505 8.9505 8.9971 8.9971 9.1551 9.1551 11.0539 11.0539 11.5866 11.5866 k = 0.0690-0.0488 0.0845 ( 955 PWs) bands (ev): 2.7030 2.7030 8.9459 8.9459 8.9945 8.9945 9.1790 9.1790 10.9849 10.9849 11.6134 11.6134 k = 0.0747-0.0528 0.0915 ( 955 PWs) bands (ev): 2.7552 2.7552 8.9413 8.9413 8.9916 8.9916 9.2055 9.2055 10.9115 10.9115 11.6419 11.6419 k = 0.0805-0.0569 0.0985 ( 955 PWs) bands (ev): 2.8112 2.8112 8.9369 8.9369 8.9886 8.9886 9.2343 9.2343 10.8338 10.8338 11.6723 11.6723 k = 0.0862-0.0610 0.1056 ( 955 PWs) bands (ev): 2.8709 2.8709 8.9328 8.9328 8.9857 8.9857 9.2655 9.2655 10.7521 10.7521 11.7042 11.7042 k = 0.0920-0.0650 0.1126 ( 955 PWs) bands (ev): 2.9343 2.9343 8.9290 8.9290 8.9831 8.9831 9.2989 9.2989 10.6668 10.6668 11.7376 11.7376 k = 0.0977-0.0691 0.1197 ( 955 PWs) bands (ev): 3.0012 3.0012 8.9257 8.9257 8.9808 8.9808 9.3345 9.3345 10.5782 10.5782 11.7723 11.7723 k = 0.1034-0.0731 0.1267 ( 959 PWs) bands (ev): 3.0716 3.0716 8.9230 8.9230 8.9792 8.9792 9.3722 9.3722 10.4866 10.4866 11.8081 11.8081 k = 0.1092-0.0772 0.1337 ( 959 PWs) bands (ev): 3.1452 3.1452 8.9210 8.9210 8.9782 8.9782 9.4119 9.4119 10.3922 10.3922 11.8449 11.8449 k = 0.1149-0.0813 0.1408 ( 959 PWs) bands (ev): 3.2221 3.2221 8.9199 8.9199 8.9779 8.9779 9.4536 9.4536 10.2955 10.2955 11.8825 11.8825 k = 0.1207-0.0853 0.1478 ( 967 PWs) bands (ev): 3.3020 3.3020 8.9196 8.9196 8.9787 8.9787 9.4972 9.4972 10.1967 10.1967 11.9205 11.9205 k = 0.1264-0.0894 0.1549 ( 967 PWs) bands (ev): 3.3849 3.3849 8.9205 8.9205 8.9804 8.9804 9.5424 9.5424 10.0963 10.0963 11.9588 11.9588 k = 0.1322-0.0935 0.1619 ( 967 PWs) bands (ev): 3.4705 3.4705 8.9225 8.9225 8.9833 8.9833 9.5888 9.5888 9.9949 9.9949 11.9972 11.9972 k = 0.1379-0.0975 0.1689 ( 959 PWs) bands (ev): 3.5587 3.5587 8.9257 8.9257 8.9875 8.9875 9.6350 9.6350 9.8942 9.8942 12.0354 12.0354 k = 0.1437-0.1016 0.1760 ( 967 PWs) bands (ev): 3.6494 3.6494 8.9304 8.9304 8.9930 8.9930 9.6729 9.6729 9.8025 9.8025 12.0731 12.0731 k = 0.1494-0.1057 0.1830 ( 967 PWs) bands (ev): 3.7424 3.7424 8.9365 8.9365 8.9999 8.9999 9.6467 9.6467 9.7757 9.7757 12.1101 12.1101 k = 0.1552-0.1097 0.1900 ( 968 PWs) bands (ev): 3.8374 3.8374 8.9442 8.9442 9.0084 9.0084 9.5536 9.5536 9.8169 9.8169 12.1461 12.1461 k = 0.1609-0.1138 0.1971 ( 968 PWs) bands (ev): 3.9343 3.9343 8.9536 8.9536 9.0183 9.0183 9.4495 9.4495 9.8704 9.8704 12.1807 12.1807 k = 0.1667-0.1179 0.2041 ( 968 PWs) bands (ev): 4.0329 4.0329 8.9647 8.9647 9.0296 9.0296 9.3433 9.3433 9.9279 9.9279 12.2138 12.2138 k = 0.1724-0.1219 0.2112 ( 968 PWs) bands (ev): 4.1329 4.1329 8.9777 8.9777 9.0414 9.0414 9.2375 9.2375 9.9877 9.9877 12.2450 12.2450 k = 0.1782-0.1260 0.2182 ( 968 PWs) bands (ev): 4.2340 4.2340 8.9927 8.9927 9.0479 9.0479 9.1384 9.1384 10.0496 10.0496 12.2742 12.2742 k = 0.1839-0.1300 0.2252 ( 960 PWs) bands (ev): 4.3362 4.3362 8.9992 8.9992 9.0098 9.0098 9.0966 9.0966 10.1133 10.1133 12.3010 12.3010 k = 0.1897-0.1341 0.2323 ( 960 PWs) bands (ev): 4.4389 4.4389 8.8988 8.8988 9.0289 9.0289 9.1086 9.1086 10.1786 10.1786 12.3254 12.3254 k = 0.1954-0.1382 0.2393 ( 952 PWs) bands (ev): 4.5420 4.5420 8.7925 8.7925 9.0503 9.0503 9.1291 9.1291 10.2456 10.2456 12.3471 12.3471 k = 0.2011-0.1422 0.2464 ( 952 PWs) bands (ev): 4.6452 4.6452 8.6854 8.6854 9.0740 9.0740 9.1531 9.1531 10.3139 10.3139 12.3661 12.3661 k = 0.2069-0.1463 0.2534 ( 952 PWs) bands (ev): 4.7481 4.7481 8.5785 8.5785 9.1000 9.1000 9.1800 9.1800 10.3838 10.3838 12.3823 12.3823 k = 0.2126-0.1504 0.2604 ( 948 PWs) bands (ev): 4.8503 4.8503 8.4720 8.4720 9.1284 9.1284 9.2095 9.2095 10.4549 10.4549 12.3958 12.3958 k = 0.2184-0.1544 0.2675 ( 952 PWs) bands (ev): 4.9516 4.9516 8.3662 8.3662 9.1593 9.1593 9.2416 9.2416 10.5274 10.5274 12.4067 12.4067 k = 0.2241-0.1585 0.2745 ( 952 PWs) bands (ev): 5.0514 5.0514 8.2613 8.2613 9.1927 9.1927 9.2764 9.2764 10.6010 10.6010 12.4152 12.4152 k = 0.2299-0.1626 0.2816 ( 952 PWs) bands (ev): 5.1495 5.1495 8.1574 8.1574 9.2287 9.2287 9.3139 9.3139 10.6758 10.6758 12.4216 12.4216 k = 0.2356-0.1666 0.2886 ( 952 PWs) bands (ev): 5.2453 5.2453 8.0546 8.0546 9.2674 9.2674 9.3541 9.3541 10.7516 10.7516 12.4263 12.4263 k = 0.2414-0.1707 0.2956 ( 952 PWs) bands (ev): 5.3385 5.3385 7.9531 7.9531 9.3088 9.3088 9.3970 9.3970 10.8284 10.8284 12.4297 12.4297 k = 0.2471-0.1747 0.3027 ( 952 PWs) bands (ev): 5.4286 5.4286 7.8528 7.8528 9.3529 9.3529 9.4427 9.4427 10.9062 10.9062 12.4324 12.4324 k = 0.2529-0.1788 0.3097 ( 960 PWs) bands (ev): 5.5151 5.5151 7.7539 7.7539 9.3997 9.3997 9.4912 9.4912 10.9847 10.9847 12.4350 12.4350 k = 0.2586-0.1829 0.3167 ( 960 PWs) bands (ev): 5.5976 5.5976 7.6565 7.6565 9.4494 9.4494 9.5426 9.5426 11.0640 11.0640 12.4382 12.4382 k = 0.2644-0.1869 0.3238 ( 960 PWs) bands (ev): 5.6757 5.6757 7.5607 7.5607 9.5020 9.5020 9.5969 9.5969 11.1440 11.1440 12.4428 12.4428 k = 0.2701-0.1910 0.3308 ( 960 PWs) bands (ev): 5.7488 5.7488 7.4665 7.4665 9.5574 9.5574 9.6540 9.6540 11.2245 11.2245 12.4494 12.4494 k = 0.2759-0.1951 0.3379 ( 960 PWs) bands (ev): 5.8165 5.8165 7.3739 7.3739 9.6157 9.6157 9.7142 9.7142 11.3055 11.3055 12.4589 12.4589 k = 0.2816-0.1991 0.3449 ( 960 PWs) bands (ev): 5.8786 5.8786 7.2831 7.2831 9.6769 9.6769 9.7772 9.7772 11.3868 11.3868 12.4719 12.4719 k = 0.2874-0.2032 0.3519 ( 964 PWs) bands (ev): 5.9345 5.9345 7.1941 7.1941 9.7411 9.7411 9.8433 9.8433 11.4684 11.4684 12.4893 12.4893 k = 0.2931-0.2073 0.3590 ( 960 PWs) bands (ev): 5.9842 5.9842 7.1069 7.1069 9.8083 9.8083 9.9123 9.9123 11.5502 11.5502 12.5116 12.5116 k = 0.2989-0.2113 0.3660 ( 960 PWs) bands (ev): 6.0272 6.0272 7.0217 7.0217 9.8784 9.8784 9.9843 9.9843 11.6320 11.6320 12.5395 12.5395 k = 0.3046-0.2154 0.3731 ( 960 PWs) bands (ev): 6.0635 6.0635 6.9384 6.9384 9.9515 9.9515 10.0593 10.0593 11.7138 11.7138 12.5736 12.5736 k = 0.3103-0.2194 0.3801 ( 960 PWs) bands (ev): 6.0930 6.0930 6.8571 6.8571 10.0277 10.0277 10.1373 10.1373 11.7954 11.7954 12.6141 12.6141 k = 0.3161-0.2235 0.3871 ( 960 PWs) bands (ev): 6.1157 6.1157 6.7779 6.7779 10.1068 10.1068 10.2184 10.2184 11.8768 11.8768 12.6616 12.6616 k = 0.3218-0.2276 0.3942 ( 956 PWs) bands (ev): 6.1318 6.1318 6.7008 6.7008 10.1889 10.1889 10.3024 10.3024 11.9577 11.9577 12.7160 12.7160 k = 0.3276-0.2316 0.4012 ( 956 PWs) bands (ev): 6.1413 6.1413 6.6257 6.6257 10.2741 10.2741 10.3894 10.3894 12.0380 12.0380 12.7777 12.7777 k = 0.3333-0.2357 0.4082 ( 956 PWs) bands (ev): 6.1447 6.1447 6.5529 6.5529 10.3622 10.3622 10.4793 10.4793 12.1177 12.1177 12.8464 12.8464 k = 0.3391-0.2398 0.4153 ( 956 PWs) bands (ev): 6.1422 6.1422 6.4822 6.4822 10.4533 10.4533 10.5722 10.5722 12.1966 12.1966 12.9222 12.9222 k = 0.3448-0.2438 0.4223 ( 956 PWs) bands (ev): 6.1342 6.1342 6.4138 6.4138 10.5473 10.5473 10.6680 10.6680 12.2746 12.2746 13.0048 13.0048 k = 0.3506-0.2479 0.4294 ( 948 PWs) bands (ev): 6.1212 6.1212 6.3476 6.3476 10.6443 10.6443 10.7667 10.7667 12.3515 12.3515 13.0939 13.0939 k = 0.3563-0.2520 0.4364 ( 948 PWs) bands (ev): 6.1037 6.1037 6.2837 6.2837 10.7442 10.7442 10.8682 10.8682 12.4272 12.4272 13.1892 13.1892 k = 0.3621-0.2560 0.4434 ( 948 PWs) bands (ev): 6.0821 6.0821 6.2221 6.2221 10.8470 10.8470 10.9726 10.9726 12.5015 12.5015 13.2902 13.2902 k = 0.3678-0.2601 0.4505 ( 956 PWs) bands (ev): 6.0570 6.0570 6.1629 6.1629 10.9526 10.9526 11.0796 11.0796 12.5744 12.5744 13.3964 13.3964 k = 0.3736-0.2641 0.4575 ( 956 PWs) bands (ev): 6.0290 6.0290 6.1060 6.1060 11.0610 11.0610 11.1894 11.1894 12.6456 12.6456 13.5072 13.5072 k = 0.3793-0.2682 0.4646 ( 956 PWs) bands (ev): 5.9985 5.9985 6.0515 6.0515 11.1721 11.1721 11.3017 11.3017 12.7150 12.7150 13.6222 13.6222 k = 0.3851-0.2723 0.4716 ( 956 PWs) bands (ev): 5.9661 5.9661 5.9994 5.9994 11.2858 11.2858 11.4165 11.4165 12.7824 12.7824 13.7406 13.7406 k = 0.3908-0.2763 0.4786 ( 952 PWs) bands (ev): 5.9322 5.9322 5.9498 5.9498 11.4021 11.4021 11.5338 11.5338 12.8478 12.8478 13.8619 13.8619 k = 0.3966-0.2804 0.4857 ( 952 PWs) bands (ev): 5.8973 5.8973 5.9026 5.9026 11.5208 11.5208 11.6533 11.6533 12.9110 12.9110 13.9852 13.9852 k = 0.4023-0.2845 0.4927 ( 952 PWs) bands (ev): 5.8578 5.8578 5.8620 5.8620 11.6418 11.6418 11.7749 11.7749 12.9718 12.9718 14.1100 14.1100 k = 0.4080-0.2885 0.4998 ( 952 PWs) bands (ev): 5.8155 5.8155 5.8265 5.8265 11.7650 11.7650 11.8984 11.8984 13.0301 13.0301 14.2353 14.2353 k = 0.4138-0.2926 0.5068 ( 948 PWs) bands (ev): 5.7757 5.7757 5.7914 5.7914 11.8901 11.8901 12.0236 12.0236 13.0857 13.0857 14.3604 14.3604 k = 0.4195-0.2967 0.5138 ( 948 PWs) bands (ev): 5.7385 5.7385 5.7569 5.7569 12.0170 12.0170 12.1502 12.1502 13.1385 13.1385 14.4843 14.4843 k = 0.4253-0.3007 0.5209 ( 952 PWs) bands (ev): 5.7037 5.7037 5.7235 5.7235 12.1454 12.1454 12.2779 12.2779 13.1885 13.1885 14.6061 14.6061 k = 0.4310-0.3048 0.5279 ( 940 PWs) bands (ev): 5.6715 5.6715 5.6913 5.6913 12.2749 12.2749 12.4063 12.4063 13.2354 13.2354 14.7247 14.7247 k = 0.4368-0.3089 0.5349 ( 940 PWs) bands (ev): 5.6418 5.6418 5.6607 5.6607 12.4051 12.4051 12.5347 12.5347 13.2792 13.2792 14.8389 14.8390 k = 0.4425-0.3129 0.5420 ( 948 PWs) bands (ev): 5.6146 5.6146 5.6320 5.6320 12.5354 12.5354 12.6626 12.6626 13.3198 13.3198 14.9474 14.9474 k = 0.4483-0.3170 0.5490 ( 948 PWs) bands (ev): 5.5900 5.5900 5.6054 5.6054 12.6650 12.6650 12.7889 12.7889 13.3572 13.3572 15.0485 15.0485 k = 0.4540-0.3210 0.5561 ( 948 PWs) bands (ev): 5.5680 5.5680 5.5810 5.5810 12.7930 12.7930 12.9125 12.9125 13.3914 13.3914 15.1402 15.1402 k = 0.4598-0.3251 0.5631 ( 948 PWs) bands (ev): 5.5486 5.5486 5.5591 5.5591 12.9180 12.9180 13.0318 13.0318 13.4225 13.4225 15.2197 15.2197 k = 0.4655-0.3292 0.5701 ( 948 PWs) bands (ev): 5.5317 5.5317 5.5398 5.5398 13.0382 13.0382 13.1445 13.1445 13.4508 13.4508 15.2832 15.2832 k = 0.4713-0.3332 0.5772 ( 948 PWs) bands (ev): 5.5174 5.5174 5.5233 5.5233 13.1513 13.1513 13.2473 13.2473 13.4771 13.4771 15.3247 15.3247 k = 0.4770-0.3373 0.5842 ( 948 PWs) bands (ev): 5.5057 5.5057 5.5096 5.5096 13.2540 13.2540 13.3355 13.3355 13.5031 13.5031 15.3383 15.3383 k = 0.4828-0.3414 0.5913 ( 960 PWs) bands (ev): 5.4966 5.4966 5.4989 5.4989 13.3422 13.3422 13.4025 13.4025 13.5316 13.5316 15.3237 15.3237 k = 0.4885-0.3454 0.5983 ( 968 PWs) bands (ev): 5.4901 5.4901 5.4911 5.4911 13.4109 13.4109 13.4440 13.4440 13.5626 13.5626 15.2940 15.2940 k = 0.4943-0.3495 0.6053 ( 976 PWs) bands (ev): 5.4862 5.4862 5.4865 5.4865 13.4549 13.4549 13.4642 13.4642 13.5880 13.5880 15.2674 15.2674 k = 0.5000-0.3536 0.6124 ( 976 PWs) bands (ev): 5.4849 5.4849 5.4849 5.4849 13.4702 13.4702 13.4702 13.4702 13.5977 13.5977 15.2571 15.2571 k = 0.5000-0.3536 0.6124 ( 976 PWs) bands (ev): 5.4849 5.4849 5.4849 5.4849 13.4702 13.4702 13.4702 13.4702 13.5977 13.5977 15.2571 15.2571 k = 0.4919-0.3479 0.6124 ( 976 PWs) bands (ev): 5.4863 5.4863 5.4864 5.4864 13.4539 13.4539 13.4655 13.4655 13.5883 13.5883 15.2674 15.2674 k = 0.4839-0.3421 0.6124 ( 970 PWs) bands (ev): 5.4903 5.4903 5.4908 5.4908 13.4064 13.4064 13.4468 13.4468 13.5660 13.5660 15.2960 15.2960 k = 0.4758-0.3364 0.6124 ( 958 PWs) bands (ev): 5.4970 5.4970 5.4982 5.4982 13.3314 13.3314 13.4022 13.4022 13.5457 13.5457 15.3365 15.3365 k = 0.4677-0.3307 0.6124 ( 958 PWs) bands (ev): 5.5063 5.5063 5.5084 5.5084 13.2340 13.2340 13.3270 13.3270 13.5358 13.5358 15.3805 15.3805 k = 0.4597-0.3250 0.6124 ( 950 PWs) bands (ev): 5.5181 5.5181 5.5217 5.5217 13.1190 13.1190 13.2281 13.2281 13.5331 13.5331 15.4202 15.4202 k = 0.4516-0.3193 0.6124 ( 950 PWs) bands (ev): 5.5326 5.5326 5.5378 5.5378 12.9909 12.9909 13.1125 13.1126 13.5342 13.5342 15.4504 15.4505 k = 0.4435-0.3136 0.6124 ( 950 PWs) bands (ev): 5.5494 5.5494 5.5568 5.5568 12.8530 12.8530 12.9847 12.9847 13.5376 13.5376 15.4701 15.4701 k = 0.4355-0.3079 0.6124 ( 950 PWs) bands (ev): 5.5687 5.5687 5.5787 5.5787 12.7080 12.7080 12.8478 12.8478 13.5424 13.5424 15.4803 15.4803 k = 0.4274-0.3022 0.6124 ( 942 PWs) bands (ev): 5.5903 5.5903 5.6035 5.6035 12.5580 12.5580 12.7041 12.7041 13.5485 13.5485 15.4831 15.4831 k = 0.4194-0.2965 0.6124 ( 944 PWs) bands (ev): 5.6140 5.6140 5.6312 5.6312 12.4043 12.4043 12.5554 12.5554 13.5555 13.5555 15.4800 15.4800 k = 0.4113-0.2908 0.6124 ( 948 PWs) bands (ev): 5.6398 5.6398 5.6617 5.6617 12.2483 12.2483 12.4034 12.4034 13.5635 13.5635 15.4722 15.4722 k = 0.4032-0.2851 0.6124 ( 948 PWs) bands (ev): 5.6674 5.6674 5.6951 5.6951 12.0908 12.0908 12.2492 12.2492 13.5723 13.5723 15.4606 15.4606 k = 0.3952-0.2794 0.6124 ( 952 PWs) bands (ev): 5.6968 5.6968 5.7313 5.7313 11.9326 11.9326 12.0938 12.0938 13.5819 13.5819 15.4454 15.4454 k = 0.3871-0.2737 0.6124 ( 952 PWs) bands (ev): 5.7277 5.7277 5.7703 5.7703 11.7743 11.7743 11.9383 11.9383 13.5922 13.5922 15.4271 15.4271 k = 0.3790-0.2680 0.6124 ( 952 PWs) bands (ev): 5.7599 5.7599 5.8120 5.8120 11.6163 11.6163 11.7834 11.7834 13.6033 13.6033 15.4058 15.4058 k = 0.3710-0.2623 0.6124 ( 948 PWs) bands (ev): 5.7931 5.7931 5.8565 5.8565 11.4592 11.4592 11.6300 11.6300 13.6150 13.6150 15.3815 15.3815 k = 0.3629-0.2566 0.6124 ( 948 PWs) bands (ev): 5.8272 5.8272 5.9037 5.9037 11.3032 11.3032 11.4788 11.4788 13.6273 13.6273 15.3543 15.3543 k = 0.3548-0.2509 0.6124 ( 946 PWs) bands (ev): 5.8616 5.8616 5.9536 5.9536 11.1486 11.1486 11.3305 11.3305 13.6402 13.6402 15.3241 15.3241 k = 0.3468-0.2452 0.6124 ( 950 PWs) bands (ev): 5.8962 5.8962 6.0061 6.0061 10.9955 10.9955 11.1860 11.1860 13.6537 13.6537 15.2908 15.2908 k = 0.3387-0.2395 0.6124 ( 950 PWs) bands (ev): 5.9305 5.9305 6.0613 6.0613 10.8442 10.8442 11.0460 11.0460 13.6678 13.6678 15.2545 15.2545 k = 0.3306-0.2338 0.6124 ( 950 PWs) bands (ev): 5.9640 5.9640 6.1191 6.1191 10.6946 10.6946 10.9113 10.9113 13.6823 13.6823 15.2151 15.2151 k = 0.3226-0.2281 0.6124 ( 950 PWs) bands (ev): 5.9964 5.9964 6.1794 6.1794 10.5469 10.5469 10.7827 10.7827 13.6973 13.6973 15.1725 15.1725 k = 0.3145-0.2224 0.6124 ( 954 PWs) bands (ev): 6.0271 6.0271 6.2423 6.2423 10.4012 10.4012 10.6610 10.6610 13.7127 13.7127 15.1266 15.1266 k = 0.3065-0.2167 0.6124 ( 954 PWs) bands (ev): 6.0556 6.0556 6.3076 6.3076 10.2575 10.2575 10.5470 10.5470 13.7285 13.7285 15.0774 15.0774 k = 0.2984-0.2110 0.6124 ( 954 PWs) bands (ev): 6.0814 6.0814 6.3753 6.3753 10.1160 10.1160 10.4414 10.4414 13.7446 13.7446 15.0248 15.0248 k = 0.2903-0.2053 0.6124 ( 954 PWs) bands (ev): 6.1038 6.1038 6.4454 6.4454 9.9768 9.9768 10.3448 10.3448 13.7611 13.7611 14.9689 14.9689 k = 0.2823-0.1996 0.6124 ( 950 PWs) bands (ev): 6.1224 6.1224 6.5179 6.5179 9.8399 9.8399 10.2581 10.2581 13.7778 13.7778 14.9096 14.9096 k = 0.2742-0.1939 0.6124 ( 950 PWs) bands (ev): 6.1366 6.1366 6.5926 6.5926 9.7057 9.7057 10.1816 10.1816 13.7948 13.7948 14.8469 14.8469 k = 0.2661-0.1882 0.6124 ( 950 PWs) bands (ev): 6.1459 6.1459 6.6695 6.6695 9.5741 9.5741 10.1159 10.1159 13.8119 13.8119 14.7809 14.7809 k = 0.2581-0.1825 0.6124 ( 950 PWs) bands (ev): 6.1500 6.1500 6.7486 6.7486 9.4453 9.4453 10.0615 10.0615 13.8291 13.8291 14.7115 14.7115 k = 0.2500-0.1768 0.6124 ( 950 PWs) bands (ev): 6.1485 6.1485 6.8298 6.8298 9.3194 9.3194 10.0186 10.0186 13.8464 13.8464 14.6388 14.6388 k = 0.2419-0.1711 0.6124 ( 950 PWs) bands (ev): 6.1413 6.1413 6.9130 6.9130 9.1966 9.1966 9.9874 9.9874 13.8638 13.8638 14.5629 14.5629 k = 0.2339-0.1654 0.6124 ( 948 PWs) bands (ev): 6.1284 6.1284 6.9981 6.9981 9.0769 9.0769 9.9678 9.9678 13.8811 13.8811 14.4838 14.4838 k = 0.2258-0.1597 0.6124 ( 954 PWs) bands (ev): 6.1098 6.1098 7.0850 7.0850 8.9605 8.9605 9.9597 9.9597 13.8983 13.8983 14.4019 14.4019 k = 0.2177-0.1540 0.6124 ( 954 PWs) bands (ev): 6.0858 6.0858 7.1737 7.1737 8.8475 8.8475 9.9628 9.9628 13.9152 13.9152 14.3171 14.3171 k = 0.2097-0.1483 0.6124 ( 954 PWs) bands (ev): 6.0568 6.0568 7.2641 7.2641 8.7379 8.7379 9.9766 9.9766 13.9317 13.9317 14.2299 14.2299 k = 0.2016-0.1426 0.6124 ( 954 PWs) bands (ev): 6.0232 6.0232 7.3561 7.3561 8.6318 8.6318 10.0004 10.0004 13.9471 13.9471 14.1410 14.1410 k = 0.1935-0.1369 0.6124 ( 950 PWs) bands (ev): 5.9856 5.9856 7.4494 7.4494 8.5294 8.5294 10.0336 10.0336 13.9583 13.9583 14.0537 14.0537 k = 0.1855-0.1312 0.6124 ( 950 PWs) bands (ev): 5.9446 5.9446 7.5441 7.5441 8.4306 8.4306 10.0754 10.0754 13.9315 13.9315 14.0017 14.0017 k = 0.1774-0.1255 0.6124 ( 950 PWs) bands (ev): 5.9009 5.9009 7.6399 7.6399 8.3356 8.3356 10.1250 10.1250 13.8450 13.8450 14.0073 14.0073 k = 0.1694-0.1198 0.6124 ( 956 PWs) bands (ev): 5.8550 5.8550 7.7368 7.7368 8.2444 8.2444 10.1815 10.1815 13.7482 13.7482 14.0208 14.0208 k = 0.1613-0.1140 0.6124 ( 954 PWs) bands (ev): 5.8076 5.8076 7.8344 7.8344 8.1572 8.1572 10.2440 10.2440 13.6485 13.6485 14.0354 14.0354 k = 0.1532-0.1083 0.6124 ( 954 PWs) bands (ev): 5.7593 5.7593 7.9324 7.9324 8.0741 8.0741 10.3116 10.3116 13.5472 13.5472 14.0500 14.0500 k = 0.1452-0.1026 0.6124 ( 954 PWs) bands (ev): 5.7107 5.7107 7.9916 7.9916 8.0343 8.0343 10.3835 10.3835 13.4446 13.4446 14.0643 14.0643 k = 0.1371-0.0969 0.6124 ( 954 PWs) bands (ev): 5.6622 5.6622 7.9181 7.9181 8.1314 8.1314 10.4587 10.4587 13.3414 13.3414 14.0782 14.0782 k = 0.1290-0.0912 0.6124 ( 950 PWs) bands (ev): 5.6144 5.6144 7.8470 7.8470 8.2301 8.2301 10.5365 10.5365 13.2379 13.2379 14.0916 14.0916 k = 0.1210-0.0855 0.6124 ( 958 PWs) bands (ev): 5.5677 5.5677 7.7798 7.7798 8.3285 8.3285 10.6158 10.6158 13.1346 13.1346 14.1044 14.1044 k = 0.1129-0.0798 0.6124 ( 958 PWs) bands (ev): 5.5225 5.5225 7.7167 7.7167 8.4262 8.4262 10.6958 10.6958 13.0318 13.0318 14.1167 14.1167 k = 0.1048-0.0741 0.6124 ( 958 PWs) bands (ev): 5.4790 5.4790 7.6579 7.6579 8.5227 8.5227 10.7757 10.7757 12.9302 12.9302 14.1282 14.1282 k = 0.0968-0.0684 0.6124 ( 960 PWs) bands (ev): 5.4378 5.4378 7.6032 7.6032 8.6175 8.6175 10.8545 10.8545 12.8303 12.8304 14.1391 14.1391 k = 0.0887-0.0627 0.6124 ( 960 PWs) bands (ev): 5.3989 5.3989 7.5528 7.5528 8.7101 8.7101 10.9315 10.9315 12.7328 12.7328 14.1492 14.1492 k = 0.0806-0.0570 0.6124 ( 960 PWs) bands (ev): 5.3627 5.3627 7.5067 7.5067 8.7997 8.7997 11.0056 11.0056 12.6384 12.6384 14.1585 14.1586 k = 0.0726-0.0513 0.6124 ( 952 PWs) bands (ev): 5.3293 5.3293 7.4649 7.4649 8.8858 8.8858 11.0760 11.0760 12.5478 12.5478 14.1671 14.1671 k = 0.0645-0.0456 0.6124 ( 952 PWs) bands (ev): 5.2990 5.2990 7.4275 7.4275 8.9673 8.9673 11.1419 11.1419 12.4621 12.4621 14.1748 14.1749 k = 0.0565-0.0399 0.6124 ( 962 PWs) bands (ev): 5.2719 5.2719 7.3944 7.3944 9.0434 9.0434 11.2024 11.2024 12.3822 12.3822 14.1817 14.1817 k = 0.0484-0.0342 0.6124 ( 962 PWs) bands (ev): 5.2482 5.2482 7.3656 7.3656 9.1129 9.1129 11.2567 11.2567 12.3094 12.3094 14.1877 14.1877 k = 0.0403-0.0285 0.6124 ( 962 PWs) bands (ev): 5.2279 5.2279 7.3413 7.3413 9.1747 9.1747 11.3041 11.3041 12.2447 12.2447 14.1929 14.1929 k = 0.0323-0.0228 0.6124 ( 966 PWs) bands (ev): 5.2112 5.2112 7.3214 7.3214 9.2275 9.2275 11.3438 11.3438 12.1895 12.1895 14.1971 14.1971 k = 0.0242-0.0171 0.6124 ( 966 PWs) bands (ev): 5.1981 5.1981 7.3059 7.3059 9.2702 9.2702 11.3753 11.3753 12.1450 12.1450 14.2004 14.2004 k = 0.0161-0.0114 0.6124 ( 966 PWs) bands (ev): 5.1887 5.1887 7.2948 7.2948 9.3016 9.3016 11.3982 11.3982 12.1123 12.1123 14.2027 14.2027 k = 0.0081-0.0057 0.6124 ( 962 PWs) bands (ev): 5.1831 5.1831 7.2881 7.2881 9.3209 9.3209 11.4121 11.4121 12.0923 12.0923 14.2041 14.2041 k = 0.0000 0.0000 0.6124 ( 962 PWs) bands (ev): 5.1812 5.1812 7.2859 7.2859 9.3274 9.3274 11.4167 11.4167 12.0855 12.0855 14.2046 14.2046 k = 0.0000 0.0000 0.6124 ( 962 PWs) bands (ev): 5.1812 5.1812 7.2859 7.2859 9.3274 9.3274 11.4167 11.4167 12.0855 12.0855 14.2046 14.2046 k = 0.0000 0.0000 0.6025 ( 962 PWs) bands (ev): 5.1811 5.1811 7.2868 7.2868 9.3224 9.3224 11.4172 11.4172 12.0847 12.0847 14.1984 14.1984 k = 0.0000 0.0000 0.5926 ( 966 PWs) bands (ev): 5.1807 5.1807 7.2895 7.2895 9.3075 9.3075 11.4185 11.4185 12.0821 12.0821 14.1799 14.1799 k = 0.0000 0.0000 0.5827 ( 970 PWs) bands (ev): 5.1801 5.1801 7.2940 7.2940 9.2831 9.2831 11.4205 11.4205 12.0779 12.0779 14.1493 14.1493 k = 0.0000 0.0000 0.5729 ( 970 PWs) bands (ev): 5.1790 5.1790 7.3003 7.3003 9.2498 9.2498 11.4229 11.4229 12.0720 12.0720 14.1071 14.1071 k = 0.0000 0.0000 0.5630 ( 970 PWs) bands (ev): 5.1774 5.1774 7.3085 7.3085 9.2086 9.2086 11.4253 11.4253 12.0646 12.0646 14.0537 14.0537 k = 0.0000 0.0000 0.5531 ( 964 PWs) bands (ev): 5.1751 5.1751 7.3183 7.3183 9.1602 9.1602 11.4273 11.4273 12.0556 12.0556 13.9898 13.9898 k = 0.0000 0.0000 0.5432 ( 961 PWs) bands (ev): 5.1719 5.1719 7.3300 7.3300 9.1058 9.1058 11.4285 11.4285 12.0452 12.0452 13.9162 13.9162 k = 0.0000 0.0000 0.5334 ( 961 PWs) bands (ev): 5.1675 5.1675 7.3434 7.3434 9.0465 9.0465 11.4284 11.4284 12.0334 12.0334 13.8335 13.8335 k = 0.0000 0.0000 0.5235 ( 961 PWs) bands (ev): 5.1617 5.1617 7.3585 7.3585 8.9834 8.9834 11.4269 11.4269 12.0203 12.0203 13.7426 13.7426 k = 0.0000 0.0000 0.5136 ( 961 PWs) bands (ev): 5.1541 5.1541 7.3754 7.3754 8.9178 8.9178 11.4237 11.4237 12.0060 12.0060 13.6444 13.6444 k = 0.0000 0.0000 0.5037 ( 961 PWs) bands (ev): 5.1444 5.1444 7.3939 7.3939 8.8508 8.8508 11.4185 11.4185 11.9906 11.9906 13.5397 13.5397 k = 0.0000 0.0000 0.4938 ( 967 PWs) bands (ev): 5.1322 5.1322 7.4141 7.4141 8.7835 8.7835 11.4112 11.4112 11.9743 11.9743 13.4291 13.4291 k = 0.0000 0.0000 0.4840 ( 967 PWs) bands (ev): 5.1171 5.1171 7.4359 7.4359 8.7170 8.7170 11.4018 11.4018 11.9571 11.9571 13.3136 13.3136 k = 0.0000 0.0000 0.4741 ( 959 PWs) bands (ev): 5.0986 5.0986 7.4593 7.4593 8.6524 8.6524 11.3902 11.3902 11.9392 11.9392 13.1939 13.1939 k = 0.0000 0.0000 0.4642 ( 959 PWs) bands (ev): 5.0765 5.0765 7.4843 7.4843 8.5907 8.5907 11.3767 11.3767 11.9206 11.9206 13.0705 13.0705 k = 0.0000 0.0000 0.4543 ( 955 PWs) bands (ev): 5.0503 5.0503 7.5108 7.5108 8.5326 8.5326 11.3611 11.3611 11.9015 11.9015 12.9442 12.9442 k = 0.0000 0.0000 0.4445 ( 955 PWs) bands (ev): 5.0198 5.0198 7.5388 7.5388 8.4792 8.4792 11.3437 11.3437 11.8820 11.8820 12.8156 12.8156 k = 0.0000 0.0000 0.4346 ( 959 PWs) bands (ev): 4.9845 4.9845 7.5683 7.5683 8.4309 8.4309 11.3247 11.3247 11.8622 11.8622 12.6852 12.6852 k = 0.0000 0.0000 0.4247 ( 959 PWs) bands (ev): 4.9442 4.9442 7.5991 7.5991 8.3885 8.3885 11.3041 11.3041 11.8421 11.8421 12.5536 12.5536 k = 0.0000 0.0000 0.4148 ( 959 PWs) bands (ev): 4.8990 4.8990 7.6313 7.6313 8.3524 8.3524 11.2823 11.2823 11.8219 11.8219 12.4213 12.4213 k = 0.0000 0.0000 0.4050 ( 959 PWs) bands (ev): 4.8487 4.8487 7.6648 7.6648 8.3229 8.3229 11.2594 11.2594 11.8015 11.8015 12.2886 12.2886 k = 0.0000 0.0000 0.3951 ( 959 PWs) bands (ev): 4.7933 4.7933 7.6995 7.6995 8.3002 8.3002 11.2357 11.2357 11.7809 11.7809 12.1563 12.1563 k = 0.0000 0.0000 0.3852 ( 959 PWs) bands (ev): 4.7331 4.7331 7.7353 7.7353 8.2843 8.2843 11.2114 11.2114 11.7598 11.7598 12.0251 12.0251 k = 0.0000 0.0000 0.3753 ( 957 PWs) bands (ev): 4.6683 4.6683 7.7723 7.7723 8.2751 8.2751 11.1867 11.1867 11.7368 11.7368 11.8967 11.8967 k = 0.0000 0.0000 0.3654 ( 957 PWs) bands (ev): 4.5993 4.5993 7.8103 7.8103 8.2724 8.2724 11.1620 11.1620 11.7019 11.7019 11.7815 11.7815 k = 0.0000 0.0000 0.3556 ( 957 PWs) bands (ev): 4.5263 4.5263 7.8493 7.8493 8.2760 8.2760 11.1373 11.1373 11.6125 11.6125 11.7226 11.7226 k = 0.0000 0.0000 0.3457 ( 953 PWs) bands (ev): 4.4499 4.4499 7.8892 7.8892 8.2853 8.2853 11.1131 11.1131 11.4916 11.4916 11.6972 11.6972 k = 0.0000 0.0000 0.3358 ( 953 PWs) bands (ev): 4.3705 4.3705 7.9299 7.9299 8.3001 8.3001 11.0893 11.0893 11.3677 11.3677 11.6774 11.6774 k = 0.0000 0.0000 0.3259 ( 953 PWs) bands (ev): 4.2887 4.2887 7.9713 7.9713 8.3197 8.3197 11.0659 11.0659 11.2451 11.2451 11.6593 11.6593 k = 0.0000 0.0000 0.3161 ( 957 PWs) bands (ev): 4.2048 4.2048 8.0134 8.0134 8.3436 8.3436 11.0412 11.0412 11.1268 11.1268 11.6424 11.6424 k = 0.0000 0.0000 0.3062 ( 959 PWs) bands (ev): 4.1194 4.1194 8.0560 8.0560 8.3713 8.3713 10.9871 10.9871 11.0415 11.0415 11.6263 11.6263 k = 0.0000 0.0000 0.2963 ( 959 PWs) bands (ev): 4.0330 4.0330 8.0990 8.0990 8.4022 8.4022 10.8784 10.8784 11.0150 11.0150 11.6111 11.6111 k = 0.0000 0.0000 0.2864 ( 955 PWs) bands (ev): 3.9461 3.9461 8.1424 8.1424 8.4358 8.4358 10.7651 10.7651 10.9977 10.9977 11.5966 11.5966 k = 0.0000 0.0000 0.2766 ( 955 PWs) bands (ev): 3.8589 3.8589 8.1861 8.1861 8.4713 8.4713 10.6536 10.6536 10.9838 10.9838 11.5829 11.5829 k = 0.0000 0.0000 0.2667 ( 955 PWs) bands (ev): 3.7720 3.7720 8.2298 8.2298 8.5083 8.5083 10.5447 10.5447 10.9729 10.9729 11.5699 11.5699 k = 0.0000 0.0000 0.2568 ( 955 PWs) bands (ev): 3.6857 3.6857 8.2736 8.2736 8.5462 8.5462 10.4386 10.4386 10.9650 10.9650 11.5577 11.5577 k = 0.0000 0.0000 0.2469 ( 955 PWs) bands (ev): 3.6004 3.6004 8.3173 8.3173 8.5845 8.5845 10.3357 10.3357 10.9602 10.9602 11.5463 11.5463 k = 0.0000 0.0000 0.2370 ( 959 PWs) bands (ev): 3.5164 3.5164 8.3607 8.3607 8.6226 8.6226 10.2360 10.2360 10.9587 10.9587 11.5355 11.5355 k = 0.0000 0.0000 0.2272 ( 959 PWs) bands (ev): 3.4340 3.4340 8.4038 8.4038 8.6600 8.6600 10.1397 10.1397 10.9607 10.9607 11.5255 11.5255 k = 0.0000 0.0000 0.2173 ( 959 PWs) bands (ev): 3.3534 3.3534 8.4464 8.4464 8.6964 8.6964 10.0469 10.0469 10.9662 10.9662 11.5162 11.5162 k = 0.0000 0.0000 0.2074 ( 959 PWs) bands (ev): 3.2750 3.2750 8.4884 8.4884 8.7313 8.7313 9.9576 9.9576 10.9753 10.9753 11.5076 11.5076 k = 0.0000 0.0000 0.1975 ( 959 PWs) bands (ev): 3.1989 3.1989 8.5297 8.5297 8.7644 8.7644 9.8721 9.8721 10.9879 10.9879 11.4997 11.4997 k = 0.0000 0.0000 0.1877 ( 959 PWs) bands (ev): 3.1254 3.1254 8.5700 8.5700 8.7955 8.7955 9.7902 9.7902 11.0040 11.0040 11.4924 11.4924 k = 0.0000 0.0000 0.1778 ( 961 PWs) bands (ev): 3.0547 3.0547 8.6093 8.6093 8.8243 8.8243 9.7122 9.7122 11.0234 11.0234 11.4857 11.4857 k = 0.0000 0.0000 0.1679 ( 957 PWs) bands (ev): 2.9869 2.9869 8.6475 8.6475 8.8507 8.8507 9.6381 9.6381 11.0459 11.0459 11.4797 11.4797 k = 0.0000 0.0000 0.1580 ( 957 PWs) bands (ev): 2.9222 2.9222 8.6843 8.6843 8.8746 8.8746 9.5680 9.5680 11.0710 11.0710 11.4742 11.4742 k = 0.0000 0.0000 0.1482 ( 953 PWs) bands (ev): 2.8607 2.8607 8.7197 8.7197 8.8962 8.8962 9.5020 9.5020 11.0986 11.0986 11.4692 11.4692 k = 0.0000 0.0000 0.1383 ( 953 PWs) bands (ev): 2.8026 2.8026 8.7534 8.7534 8.9153 8.9153 9.4400 9.4400 11.1280 11.1280 11.4647 11.4647 k = 0.0000 0.0000 0.1284 ( 953 PWs) bands (ev): 2.7481 2.7481 8.7854 8.7854 8.9321 8.9321 9.3822 9.3822 11.1588 11.1588 11.4607 11.4607 k = 0.0000 0.0000 0.1185 ( 953 PWs) bands (ev): 2.6971 2.6971 8.8154 8.8154 8.9467 8.9467 9.3287 9.3287 11.1904 11.1904 11.4572 11.4572 k = 0.0000 0.0000 0.1086 ( 957 PWs) bands (ev): 2.6499 2.6499 8.8433 8.8433 8.9594 8.9594 9.2796 9.2796 11.2223 11.2223 11.4540 11.4540 k = 0.0000 0.0000 0.0988 ( 957 PWs) bands (ev): 2.6065 2.6065 8.8689 8.8689 8.9701 8.9701 9.2349 9.2349 11.2539 11.2539 11.4513 11.4513 k = 0.0000 0.0000 0.0889 ( 957 PWs) bands (ev): 2.5671 2.5671 8.8921 8.8921 8.9791 8.9791 9.1948 9.1948 11.2845 11.2845 11.4489 11.4489 k = 0.0000 0.0000 0.0790 ( 957 PWs) bands (ev): 2.5315 2.5315 8.9127 8.9127 8.9864 8.9864 9.1595 9.1595 11.3137 11.3137 11.4468 11.4468 k = 0.0000 0.0000 0.0691 ( 959 PWs) bands (ev): 2.5000 2.5000 8.9306 8.9306 8.9919 8.9919 9.1294 9.1294 11.3410 11.3410 11.4450 11.4450 k = 0.0000 0.0000 0.0593 ( 959 PWs) bands (ev): 2.4726 2.4726 8.9456 8.9456 8.9953 8.9953 9.1050 9.1050 11.3657 11.3657 11.4436 11.4436 k = 0.0000 0.0000 0.0494 ( 959 PWs) bands (ev): 2.4494 2.4494 8.9577 8.9577 8.9962 8.9962 9.0867 9.0867 11.3874 11.3874 11.4423 11.4423 k = 0.0000 0.0000 0.0395 ( 959 PWs) bands (ev): 2.4303 2.4303 8.9670 8.9670 8.9944 8.9944 9.0748 9.0748 11.4058 11.4058 11.4414 11.4414 k = 0.0000 0.0000 0.0296 ( 959 PWs) bands (ev): 2.4154 2.4154 8.9738 8.9738 8.9906 8.9906 9.0683 9.0683 11.4204 11.4204 11.4406 11.4406 k = 0.0000 0.0000 0.0198 ( 959 PWs) bands (ev): 2.4047 2.4047 8.9784 8.9784 8.9863 8.9863 9.0655 9.0655 11.4311 11.4311 11.4401 11.4401 k = 0.0000 0.0000 0.0099 ( 959 PWs) bands (ev): 2.3984 2.3984 8.9811 8.9811 8.9831 8.9831 9.0645 9.0645 11.4375 11.4375 11.4398 11.4398 k = 0.0000 0.0000 0.0000 ( 959 PWs) bands (ev): 2.3962 2.3962 8.9819 8.9819 8.9819 8.9819 9.0643 9.0643 11.4397 11.4397 11.4397 11.4397 k = 0.0000 0.0000 0.0000 ( 959 PWs) bands (ev): 2.3962 2.3962 8.9819 8.9819 8.9819 8.9819 9.0643 9.0643 11.4397 11.4397 11.4397 11.4397 k = 0.0033 0.0047 0.0081 ( 959 PWs) bands (ev): 2.3984 2.3984 8.9809 8.9809 8.9832 8.9832 9.0645 9.0645 11.4386 11.4386 11.4388 11.4388 k = 0.0066 0.0093 0.0161 ( 959 PWs) bands (ev): 2.4047 2.4047 8.9780 8.9780 8.9865 8.9865 9.0656 9.0656 11.4353 11.4353 11.4359 11.4359 k = 0.0099 0.0140 0.0242 ( 959 PWs) bands (ev): 2.4154 2.4154 8.9731 8.9731 8.9904 8.9904 9.0691 9.0691 11.4300 11.4300 11.4312 11.4312 k = 0.0132 0.0186 0.0322 ( 959 PWs) bands (ev): 2.4302 2.4302 8.9662 8.9662 8.9925 8.9925 9.0773 9.0773 11.4226 11.4226 11.4248 11.4248 k = 0.0164 0.0233 0.0403 ( 959 PWs) bands (ev): 2.4493 2.4493 8.9573 8.9573 8.9904 8.9904 9.0926 9.0926 11.4135 11.4135 11.4168 11.4168 k = 0.0197 0.0279 0.0483 ( 959 PWs) bands (ev): 2.4725 2.4725 8.9463 8.9463 8.9836 8.9836 9.1154 9.1154 11.4027 11.4027 11.4075 11.4075 k = 0.0230 0.0326 0.0564 ( 959 PWs) bands (ev): 2.4998 2.4998 8.9332 8.9332 8.9726 8.9726 9.1452 9.1452 11.3906 11.3906 11.3972 11.3972 k = 0.0263 0.0372 0.0645 ( 959 PWs) bands (ev): 2.5312 2.5312 8.9178 8.9178 8.9580 8.9580 9.1813 9.1813 11.3775 11.3775 11.3860 11.3860 k = 0.0296 0.0419 0.0725 ( 959 PWs) bands (ev): 2.5667 2.5667 8.9003 8.9003 8.9402 8.9402 9.2232 9.2232 11.3636 11.3636 11.3742 11.3742 k = 0.0329 0.0465 0.0806 ( 953 PWs) bands (ev): 2.6061 2.6061 8.8804 8.8804 8.9196 8.9196 9.2707 9.2707 11.3493 11.3493 11.3622 11.3622 k = 0.0362 0.0512 0.0886 ( 953 PWs) bands (ev): 2.6494 2.6494 8.8583 8.8583 8.8962 8.8962 9.3235 9.3235 11.3348 11.3348 11.3502 11.3502 k = 0.0395 0.0558 0.0967 ( 953 PWs) bands (ev): 2.6966 2.6966 8.8337 8.8337 8.8700 8.8700 9.3816 9.3816 11.3205 11.3205 11.3386 11.3386 k = 0.0428 0.0605 0.1047 ( 953 PWs) bands (ev): 2.7474 2.7474 8.8068 8.8068 8.8412 8.8412 9.4449 9.4449 11.3068 11.3068 11.3276 11.3276 k = 0.0461 0.0651 0.1128 ( 953 PWs) bands (ev): 2.8020 2.8020 8.7775 8.7775 8.8099 8.8099 9.5133 9.5133 11.2938 11.2938 11.3176 11.3176 k = 0.0493 0.0698 0.1209 ( 953 PWs) bands (ev): 2.8601 2.8601 8.7459 8.7459 8.7760 8.7760 9.5867 9.5867 11.2818 11.2818 11.3086 11.3086 k = 0.0526 0.0744 0.1289 ( 953 PWs) bands (ev): 2.9217 2.9217 8.7119 8.7119 8.7397 8.7397 9.6652 9.6652 11.2712 11.2712 11.3010 11.3010 k = 0.0559 0.0791 0.1370 ( 953 PWs) bands (ev): 2.9867 2.9867 8.6757 8.6757 8.7011 8.7011 9.7487 9.7487 11.2621 11.2621 11.2949 11.2949 k = 0.0592 0.0837 0.1450 ( 965 PWs) bands (ev): 3.0550 3.0550 8.6374 8.6374 8.6603 8.6603 9.8370 9.8370 11.2546 11.2546 11.2905 11.2905 k = 0.0625 0.0884 0.1531 ( 965 PWs) bands (ev): 3.1265 3.1265 8.5970 8.5970 8.6174 8.6174 9.9303 9.9303 11.2490 11.2490 11.2880 11.2880 k = 0.0658 0.0930 0.1612 ( 965 PWs) bands (ev): 3.2010 3.2010 8.5547 8.5547 8.5727 8.5727 10.0283 10.0283 11.2453 11.2453 11.2873 11.2873 k = 0.0691 0.0977 0.1692 ( 959 PWs) bands (ev): 3.2785 3.2785 8.5107 8.5107 8.5262 8.5262 10.1312 10.1312 11.2436 11.2436 11.2886 11.2886 k = 0.0724 0.1023 0.1773 ( 965 PWs) bands (ev): 3.3588 3.3588 8.4652 8.4652 8.4781 8.4781 10.2386 10.2386 11.2440 11.2440 11.2919 11.2919 k = 0.0757 0.1070 0.1853 ( 959 PWs) bands (ev): 3.4418 3.4418 8.4182 8.4182 8.4288 8.4288 10.3507 10.3507 11.2464 11.2464 11.2972 11.2972 k = 0.0789 0.1116 0.1934 ( 959 PWs) bands (ev): 3.5274 3.5274 8.3701 8.3701 8.3783 8.3783 10.4673 10.4673 11.2509 11.2509 11.3045 11.3045 k = 0.0822 0.1163 0.2014 ( 959 PWs) bands (ev): 3.6156 3.6156 8.3210 8.3210 8.3269 8.3269 10.5882 10.5882 11.2575 11.2575 11.3138 11.3138 k = 0.0855 0.1210 0.2095 ( 959 PWs) bands (ev): 3.7060 3.7060 8.2712 8.2712 8.2748 8.2748 10.7134 10.7134 11.2660 11.2660 11.3251 11.3251 k = 0.0888 0.1256 0.2176 ( 965 PWs) bands (ev): 3.7987 3.7987 8.2208 8.2208 8.2223 8.2223 10.8426 10.8426 11.2764 11.2764 11.3384 11.3384 k = 0.0921 0.1303 0.2256 ( 965 PWs) bands (ev): 3.8935 3.8935 8.1694 8.1694 8.1701 8.1701 10.9755 10.9755 11.2886 11.2886 11.3540 11.3540 k = 0.0954 0.1349 0.2337 ( 965 PWs) bands (ev): 3.9903 3.9903 8.1165 8.1165 8.1193 8.1193 11.1112 11.1112 11.3026 11.3026 11.3723 11.3723 k = 0.0987 0.1396 0.2417 ( 959 PWs) bands (ev): 4.0889 4.0889 8.0637 8.0637 8.0685 8.0685 11.2464 11.2464 11.3182 11.3182 11.3965 11.3965 k = 0.1020 0.1442 0.2498 ( 959 PWs) bands (ev): 4.1892 4.1892 8.0113 8.0113 8.0180 8.0180 11.3353 11.3353 11.3591 11.3591 11.4484 11.4484 k = 0.1053 0.1489 0.2578 ( 959 PWs) bands (ev): 4.2910 4.2910 7.9593 7.9593 7.9680 7.9680 11.3538 11.3538 11.4073 11.4073 11.5697 11.5697 k = 0.1086 0.1535 0.2659 ( 953 PWs) bands (ev): 4.3944 4.3944 7.9081 7.9081 7.9186 7.9186 11.3737 11.3737 11.4346 11.4346 11.7166 11.7166 k = 0.1118 0.1582 0.2740 ( 953 PWs) bands (ev): 4.4990 4.4990 7.8576 7.8576 7.8700 7.8700 11.3947 11.3947 11.4591 11.4591 11.8705 11.8705 k = 0.1151 0.1628 0.2820 ( 953 PWs) bands (ev): 4.6047 4.6047 7.8082 7.8082 7.8223 7.8223 11.4169 11.4169 11.4835 11.4835 12.0286 12.0286 k = 0.1184 0.1675 0.2901 ( 953 PWs) bands (ev): 4.7115 4.7115 7.7599 7.7599 7.7758 7.7758 11.4400 11.4400 11.5083 11.5083 12.1901 12.1901 k = 0.1217 0.1721 0.2981 ( 959 PWs) bands (ev): 4.8191 4.8191 7.7128 7.7128 7.7304 7.7304 11.4639 11.4639 11.5335 11.5335 12.3545 12.3545 k = 0.1250 0.1768 0.3062 ( 962 PWs) bands (ev): 4.9274 4.9274 7.6671 7.6671 7.6864 7.6864 11.4886 11.4886 11.5592 11.5592 12.5216 12.5216 k = 0.1283 0.1814 0.3142 ( 956 PWs) bands (ev): 5.0362 5.0362 7.6229 7.6229 7.6439 7.6439 11.5139 11.5139 11.5854 11.5854 12.6911 12.6911 k = 0.1316 0.1861 0.3223 ( 956 PWs) bands (ev): 5.1454 5.1454 7.5803 7.5803 7.6030 7.6030 11.5397 11.5397 11.6118 11.6118 12.8626 12.8626 k = 0.1349 0.1907 0.3304 ( 956 PWs) bands (ev): 5.2549 5.2549 7.5394 7.5394 7.5637 7.5637 11.5659 11.5659 11.6385 11.6385 13.0361 13.0361 k = 0.1382 0.1954 0.3384 ( 956 PWs) bands (ev): 5.3643 5.3643 7.5002 7.5002 7.5262 7.5262 11.5925 11.5925 11.6654 11.6654 13.2111 13.2111 k = 0.1414 0.2000 0.3465 ( 956 PWs) bands (ev): 5.4736 5.4736 7.4628 7.4628 7.4904 7.4904 11.6192 11.6192 11.6923 11.6923 13.3874 13.3874 k = 0.1447 0.2047 0.3545 ( 956 PWs) bands (ev): 5.5826 5.5826 7.4273 7.4273 7.4566 7.4566 11.6461 11.6461 11.7192 11.7192 13.5648 13.5648 k = 0.1480 0.2093 0.3626 ( 962 PWs) bands (ev): 5.6909 5.6909 7.3938 7.3938 7.4247 7.4247 11.6730 11.6730 11.7460 11.7460 13.7430 13.7430 k = 0.1513 0.2140 0.3706 ( 962 PWs) bands (ev): 5.7985 5.7985 7.3622 7.3622 7.3947 7.3947 11.6998 11.6998 11.7725 11.7725 13.9217 13.9217 k = 0.1546 0.2186 0.3787 ( 962 PWs) bands (ev): 5.9051 5.9051 7.3326 7.3326 7.3668 7.3668 11.7265 11.7265 11.7988 11.7988 14.1007 14.1007 k = 0.1579 0.2233 0.3868 ( 956 PWs) bands (ev): 6.0104 6.0104 7.3052 7.3052 7.3409 7.3409 11.7530 11.7530 11.8247 11.8247 14.2796 14.2796 k = 0.1612 0.2279 0.3948 ( 956 PWs) bands (ev): 6.1142 6.1142 7.2798 7.2798 7.3170 7.3170 11.7791 11.7791 11.8502 11.8502 14.4583 14.4583 k = 0.1645 0.2326 0.4029 ( 959 PWs) bands (ev): 6.2162 6.2162 7.2565 7.2565 7.2952 7.2952 11.8048 11.8048 11.8751 11.8751 14.6362 14.6362 k = 0.1678 0.2373 0.4109 ( 959 PWs) bands (ev): 6.3162 6.3162 7.2353 7.2353 7.2755 7.2755 11.8301 11.8301 11.8994 11.8994 14.8134 14.8134 k = 0.1711 0.2419 0.4190 ( 959 PWs) bands (ev): 6.4137 6.4137 7.2163 7.2163 7.2579 7.2579 11.8549 11.8549 11.9231 11.9231 14.9893 14.9893 k = 0.1743 0.2466 0.4270 ( 953 PWs) bands (ev): 6.5084 6.5084 7.1994 7.1994 7.2423 7.2423 11.8791 11.8791 11.9461 11.9461 15.1637 15.1637 k = 0.1776 0.2512 0.4351 ( 953 PWs) bands (ev): 6.6001 6.6001 7.1848 7.1848 7.2288 7.2288 11.9027 11.9027 11.9683 11.9683 15.3362 15.3362 k = 0.1809 0.2559 0.4432 ( 956 PWs) bands (ev): 6.6881 6.6881 7.1724 7.1724 7.2173 7.2173 11.9256 11.9256 11.9896 11.9896 15.5066 15.5066 k = 0.1842 0.2605 0.4512 ( 956 PWs) bands (ev): 6.7722 6.7722 7.1624 7.1624 7.2079 7.2079 11.9478 11.9478 12.0101 12.0101 15.6742 15.6742 k = 0.1875 0.2652 0.4593 ( 950 PWs) bands (ev): 6.8515 6.8515 7.1551 7.1551 7.2003 7.2003 11.9692 11.9692 12.0297 12.0297 15.8385 15.8385 k = 0.1908 0.2698 0.4673 ( 950 PWs) bands (ev): 6.9252 6.9252 7.1510 7.1510 7.1947 7.1947 11.9898 11.9898 12.0484 12.0484 15.9982 15.9982 k = 0.1941 0.2745 0.4754 ( 950 PWs) bands (ev): 6.9913 6.9913 7.1516 7.1516 7.1910 7.1910 12.0096 12.0096 12.0660 12.0660 16.1509 16.1509 k = 0.1974 0.2791 0.4835 ( 950 PWs) bands (ev): 7.0457 7.0457 7.1607 7.1607 7.1891 7.1891 12.0285 12.0285 12.0827 12.0827 16.2905 16.2905 k = 0.2007 0.2838 0.4915 ( 944 PWs) bands (ev): 7.0816 7.0816 7.1846 7.1846 7.1890 7.1890 12.0465 12.0465 12.0983 12.0983 16.3985 16.3985 k = 0.2039 0.2884 0.4996 ( 944 PWs) bands (ev): 7.0996 7.0996 7.1906 7.1906 7.2224 7.2224 12.0637 12.0637 12.1129 12.1129 16.4288 16.4288 k = 0.2072 0.2931 0.5076 ( 944 PWs) bands (ev): 7.1092 7.1092 7.1939 7.1939 7.2642 7.2642 12.0798 12.0799 12.1264 12.1264 16.3683 16.3683 k = 0.2105 0.2977 0.5157 ( 944 PWs) bands (ev): 7.1162 7.1162 7.1987 7.1987 7.3039 7.3039 12.0951 12.0951 12.1388 12.1388 16.2713 16.2713 k = 0.2138 0.3024 0.5237 ( 944 PWs) bands (ev): 7.1229 7.1229 7.2049 7.2049 7.3388 7.3388 12.1094 12.1094 12.1501 12.1501 16.1691 16.1691 k = 0.2171 0.3070 0.5318 ( 944 PWs) bands (ev): 7.1301 7.1301 7.2126 7.2126 7.3680 7.3680 12.1227 12.1227 12.1604 12.1604 16.0714 16.0714 k = 0.2204 0.3117 0.5399 ( 941 PWs) bands (ev): 7.1380 7.1380 7.2217 7.2217 7.3910 7.3910 12.1350 12.1350 12.1694 12.1694 15.9817 15.9817 k = 0.2237 0.3163 0.5479 ( 940 PWs) bands (ev): 7.1467 7.1467 7.2319 7.2319 7.4077 7.4077 12.1464 12.1464 12.1774 12.1774 15.9016 15.9016 k = 0.2270 0.3210 0.5560 ( 940 PWs) bands (ev): 7.1563 7.1563 7.2433 7.2433 7.4179 7.4179 12.1567 12.1567 12.1842 12.1842 15.8315 15.8315 k = 0.2303 0.3256 0.5640 ( 946 PWs) bands (ev): 7.1666 7.1666 7.2557 7.2557 7.4218 7.4218 12.1659 12.1659 12.1899 12.1899 15.7717 15.7717 k = 0.2336 0.3303 0.5721 ( 946 PWs) bands (ev): 7.1774 7.1774 7.2690 7.2690 7.4198 7.4198 12.1742 12.1742 12.1944 12.1944 15.7221 15.7221 k = 0.2368 0.3349 0.5801 ( 952 PWs) bands (ev): 7.1885 7.1885 7.2832 7.2832 7.4121 7.4121 12.1813 12.1813 12.1977 12.1977 15.6826 15.6826 k = 0.2401 0.3396 0.5882 ( 952 PWs) bands (ev): 7.1995 7.1995 7.2981 7.2981 7.3995 7.3995 12.1874 12.1874 12.1998 12.1998 15.6527 15.6527 k = 0.2434 0.3442 0.5963 ( 952 PWs) bands (ev): 7.2097 7.2097 7.3136 7.3136 7.3830 7.3830 12.1924 12.1924 12.2008 12.2008 15.6320 15.6320 k = 0.2467 0.3489 0.6043 ( 952 PWs) bands (ev): 7.2178 7.2178 7.3296 7.3296 7.3641 7.3641 12.1963 12.1963 12.2005 12.2005 15.6200 15.6200 k = 0.2500 0.3536 0.6124 ( 952 PWs) bands (ev): 7.2214 7.2214 7.3459 7.3459 7.3459 7.3459 12.1990 12.1990 12.1990 12.1990 15.6162 15.6162 k = 0.2500 0.3536 0.6124 ( 952 PWs) bands (ev): 7.2214 7.2214 7.3459 7.3459 7.3459 7.3459 12.1990 12.1990 12.1990 12.1990 15.6162 15.6162 k = 0.2533 0.3442 0.6124 ( 952 PWs) bands (ev): 7.2163 7.2163 7.3329 7.3329 7.3625 7.3625 12.1963 12.1963 12.2005 12.2005 15.6198 15.6198 k = 0.2566 0.3349 0.6124 ( 952 PWs) bands (ev): 7.1990 7.1990 7.3289 7.3289 7.3792 7.3792 12.1923 12.1923 12.2008 12.2008 15.6303 15.6303 k = 0.2599 0.3256 0.6124 ( 952 PWs) bands (ev): 7.1711 7.1711 7.3331 7.3331 7.3959 7.3959 12.1870 12.1870 12.1999 12.1999 15.6469 15.6469 k = 0.2632 0.3163 0.6124 ( 952 PWs) bands (ev): 7.1363 7.1363 7.3420 7.3420 7.4124 7.4124 12.1804 12.1804 12.1977 12.1977 15.6689 15.6689 k = 0.2664 0.3070 0.6124 ( 946 PWs) bands (ev): 7.0974 7.0974 7.3533 7.3533 7.4287 7.4287 12.1725 12.1725 12.1942 12.1942 15.6958 15.6958 k = 0.2697 0.2977 0.6124 ( 946 PWs) bands (ev): 7.0562 7.0562 7.3658 7.3658 7.4445 7.4445 12.1633 12.1633 12.1894 12.1894 15.7268 15.7268 k = 0.2730 0.2884 0.6124 ( 946 PWs) bands (ev): 7.0139 7.0139 7.3786 7.3786 7.4598 7.4598 12.1528 12.1528 12.1833 12.1833 15.7613 15.7613 k = 0.2763 0.2791 0.6124 ( 940 PWs) bands (ev): 6.9714 6.9714 7.3914 7.3914 7.4745 7.4745 12.1410 12.1410 12.1758 12.1758 15.7987 15.7987 k = 0.2796 0.2698 0.6124 ( 940 PWs) bands (ev): 6.9293 6.9293 7.4038 7.4038 7.4883 7.4883 12.1280 12.1280 12.1670 12.1670 15.8384 15.8384 k = 0.2829 0.2605 0.6124 ( 946 PWs) bands (ev): 6.8882 6.8882 7.4156 7.4156 7.5012 7.5012 12.1137 12.1137 12.1568 12.1568 15.8801 15.8801 k = 0.2862 0.2512 0.6124 ( 952 PWs) bands (ev): 6.8488 6.8488 7.4265 7.4265 7.5129 7.5129 12.0982 12.0982 12.1453 12.1453 15.9231 15.9231 k = 0.2895 0.2419 0.6124 ( 952 PWs) bands (ev): 6.8114 6.8114 7.4365 7.4365 7.5234 7.5234 12.0815 12.0815 12.1326 12.1326 15.9671 15.9671 k = 0.2928 0.2326 0.6124 ( 952 PWs) bands (ev): 6.7765 6.7765 7.4453 7.4453 7.5326 7.5326 12.0638 12.0638 12.1186 12.1186 16.0117 16.0117 k = 0.2961 0.2233 0.6124 ( 952 PWs) bands (ev): 6.7446 6.7446 7.4528 7.4528 7.5402 7.5402 12.0452 12.0452 12.1035 12.1035 16.0567 16.0567 k = 0.2993 0.2140 0.6124 ( 952 PWs) bands (ev): 6.7159 6.7159 7.4587 7.4587 7.5462 7.5462 12.0257 12.0257 12.0875 12.0875 16.1016 16.1016 k = 0.3026 0.2047 0.6124 ( 952 PWs) bands (ev): 6.6909 6.6909 7.4631 7.4631 7.5503 7.5503 12.0055 12.0055 12.0705 12.0705 16.1464 16.1464 k = 0.3059 0.1954 0.6124 ( 946 PWs) bands (ev): 6.6698 6.6698 7.4657 7.4657 7.5526 7.5526 11.9847 11.9847 12.0527 12.0527 16.1907 16.1907 k = 0.3092 0.1861 0.6124 ( 946 PWs) bands (ev): 6.6530 6.6530 7.4663 7.4663 7.5527 7.5527 11.9636 11.9636 12.0344 12.0344 16.2345 16.2345 k = 0.3125 0.1768 0.6124 ( 946 PWs) bands (ev): 6.6406 6.6406 7.4650 7.4650 7.5507 7.5507 11.9422 11.9422 12.0156 12.0156 16.2776 16.2776 k = 0.3158 0.1675 0.6124 ( 946 PWs) bands (ev): 6.6330 6.6330 7.4614 7.4614 7.5464 7.5464 11.9209 11.9209 11.9967 11.9967 16.3199 16.3199 k = 0.3191 0.1582 0.6124 ( 946 PWs) bands (ev): 6.6303 6.6303 7.4556 7.4556 7.5396 7.5396 11.8998 11.8998 11.9777 11.9777 16.3613 16.3613 k = 0.3224 0.1489 0.6124 ( 949 PWs) bands (ev): 6.6328 6.6328 7.4474 7.4474 7.5303 7.5303 11.8792 11.8792 11.9590 11.9590 16.4018 16.4018 k = 0.3257 0.1396 0.6124 ( 949 PWs) bands (ev): 6.6405 6.6405 7.4367 7.4367 7.5184 7.5184 11.8593 11.8593 11.9408 11.9408 16.4413 16.4413 k = 0.3289 0.1303 0.6124 ( 949 PWs) bands (ev): 6.6537 6.6537 7.4234 7.4234 7.5037 7.5037 11.8404 11.8404 11.9234 11.9234 16.4799 16.4799 k = 0.3322 0.1210 0.6124 ( 937 PWs) bands (ev): 6.6726 6.6726 7.4074 7.4074 7.4864 7.4864 11.8226 11.8226 11.9069 11.9069 16.5174 16.5174 k = 0.3355 0.1116 0.6124 ( 949 PWs) bands (ev): 6.6971 6.6971 7.3888 7.3888 7.4662 7.4662 11.8063 11.8063 11.8916 11.8916 16.5539 16.5539 k = 0.3388 0.1023 0.6124 ( 955 PWs) bands (ev): 6.7274 6.7274 7.3674 7.3674 7.4431 7.4431 11.7916 11.7916 11.8778 11.8778 16.5894 16.5894 k = 0.3421 0.0930 0.6124 ( 955 PWs) bands (ev): 6.7636 6.7636 7.3433 7.3433 7.4172 7.4172 11.7788 11.7788 11.8656 11.8656 16.6238 16.6238 k = 0.3454 0.0837 0.6124 ( 955 PWs) bands (ev): 6.8058 6.8058 7.3164 7.3164 7.3884 7.3884 11.7681 11.7681 11.8554 11.8554 16.6573 16.6573 k = 0.3487 0.0744 0.6124 ( 952 PWs) bands (ev): 6.8541 6.8541 7.2867 7.2867 7.3569 7.3569 11.7597 11.7597 11.8473 11.8473 16.6897 16.6897 k = 0.3520 0.0651 0.6124 ( 952 PWs) bands (ev): 6.9084 6.9084 7.2544 7.2544 7.3225 7.3225 11.7538 11.7538 11.8415 11.8415 16.7211 16.7211 k = 0.3553 0.0558 0.6124 ( 952 PWs) bands (ev): 6.9689 6.9689 7.2196 7.2196 7.2855 7.2855 11.7504 11.7504 11.8381 11.8381 16.7514 16.7514 k = 0.3586 0.0465 0.6124 ( 952 PWs) bands (ev): 7.0353 7.0353 7.1822 7.1822 7.2459 7.2459 11.7498 11.7498 11.8373 11.8373 16.7807 16.7807 k = 0.3618 0.0372 0.6124 ( 952 PWs) bands (ev): 7.1069 7.1069 7.1436 7.1436 7.2038 7.2038 11.7521 11.7521 11.8392 11.8392 16.8089 16.8089 k = 0.3651 0.0279 0.6124 ( 952 PWs) bands (ev): 7.0990 7.0990 7.1594 7.1594 7.1881 7.1881 11.7573 11.7573 11.8439 11.8439 16.8360 16.8360 k = 0.3684 0.0186 0.6124 ( 952 PWs) bands (ev): 7.0550 7.0550 7.1127 7.1127 7.2728 7.2728 11.7655 11.7655 11.8515 11.8515 16.8619 16.8619 k = 0.3717 0.0093 0.6124 ( 952 PWs) bands (ev): 7.0087 7.0087 7.0641 7.0641 7.3640 7.3640 11.7768 11.7768 11.8619 11.8619 16.8866 16.8866 k = 0.3750-0.0000 0.6124 ( 952 PWs) bands (ev): 6.9605 6.9605 7.0136 7.0136 7.4613 7.4613 11.7911 11.7911 11.8753 11.8753 16.9100 16.9100 k = 0.3783-0.0093 0.6124 ( 952 PWs) bands (ev): 6.9107 6.9107 6.9614 6.9614 7.5646 7.5646 11.8086 11.8086 11.8917 11.8917 16.9320 16.9320 k = 0.3816-0.0186 0.6124 ( 952 PWs) bands (ev): 6.8593 6.8593 6.9077 6.9077 7.6740 7.6740 11.8291 11.8291 11.9109 11.9109 16.9525 16.9525 k = 0.3849-0.0279 0.6124 ( 952 PWs) bands (ev): 6.8067 6.8067 6.8529 6.8529 7.7893 7.7893 11.8526 11.8526 11.9331 11.9331 16.9714 16.9714 k = 0.3882-0.0372 0.6124 ( 946 PWs) bands (ev): 6.7531 6.7531 6.7969 6.7969 7.9104 7.9104 11.8792 11.8792 11.9582 11.9582 16.9885 16.9885 k = 0.3914-0.0465 0.6124 ( 946 PWs) bands (ev): 6.6985 6.6985 6.7401 6.7401 8.0374 8.0374 11.9087 11.9087 11.9860 11.9860 17.0034 17.0034 k = 0.3947-0.0558 0.6124 ( 952 PWs) bands (ev): 6.6433 6.6433 6.6827 6.6827 8.1700 8.1700 11.9412 11.9412 12.0166 12.0166 17.0160 17.0160 k = 0.3980-0.0651 0.6124 ( 952 PWs) bands (ev): 6.5877 6.5877 6.6249 6.6249 8.3082 8.3082 11.9765 11.9765 12.0499 12.0499 17.0257 17.0257 k = 0.4013-0.0744 0.6124 ( 952 PWs) bands (ev): 6.5318 6.5318 6.5668 6.5668 8.4518 8.4518 12.0145 12.0145 12.0858 12.0858 17.0320 17.0320 k = 0.4046-0.0837 0.6124 ( 952 PWs) bands (ev): 6.4759 6.4759 6.5088 6.5088 8.6008 8.6008 12.0552 12.0552 12.1242 12.1242 17.0336 17.0336 k = 0.4079-0.0930 0.6124 ( 952 PWs) bands (ev): 6.4201 6.4201 6.4509 6.4509 8.7550 8.7550 12.0986 12.0986 12.1651 12.1651 17.0291 17.0291 k = 0.4112-0.1023 0.6124 ( 946 PWs) bands (ev): 6.3646 6.3646 6.3934 6.3934 8.9141 8.9141 12.1444 12.1444 12.2082 12.2082 17.0158 17.0158 k = 0.4145-0.1116 0.6124 ( 946 PWs) bands (ev): 6.3097 6.3097 6.3365 6.3365 9.0782 9.0782 12.1926 12.1926 12.2536 12.2536 16.9908 16.9909 k = 0.4178-0.1210 0.6124 ( 946 PWs) bands (ev): 6.2554 6.2554 6.2803 6.2803 9.2469 9.2469 12.2431 12.2431 12.3010 12.3010 16.9526 16.9526 k = 0.4211-0.1303 0.6124 ( 946 PWs) bands (ev): 6.2020 6.2020 6.2251 6.2251 9.4201 9.4201 12.2958 12.2958 12.3504 12.3504 16.9025 16.9026 k = 0.4243-0.1396 0.6124 ( 952 PWs) bands (ev): 6.1497 6.1497 6.1709 6.1709 9.5975 9.5975 12.3506 12.3506 12.4016 12.4016 16.8436 16.8436 k = 0.4276-0.1489 0.6124 ( 952 PWs) bands (ev): 6.0985 6.0985 6.1180 6.1180 9.7790 9.7790 12.4073 12.4073 12.4545 12.4545 16.7782 16.7782 k = 0.4309-0.1582 0.6124 ( 952 PWs) bands (ev): 6.0486 6.0486 6.0664 6.0664 9.9642 9.9642 12.4658 12.4658 12.5089 12.5089 16.7081 16.7082 k = 0.4342-0.1675 0.6124 ( 952 PWs) bands (ev): 6.0002 6.0002 6.0164 6.0164 10.1529 10.1529 12.5259 12.5259 12.5647 12.5647 16.6346 16.6346 k = 0.4375-0.1768 0.6124 ( 946 PWs) bands (ev): 5.9533 5.9533 5.9680 5.9680 10.3448 10.3448 12.5876 12.5876 12.6216 12.6216 16.5582 16.5582 k = 0.4408-0.1861 0.6124 ( 946 PWs) bands (ev): 5.9082 5.9082 5.9214 5.9214 10.5395 10.5395 12.6505 12.6505 12.6795 12.6795 16.4797 16.4797 k = 0.4441-0.1954 0.6124 ( 946 PWs) bands (ev): 5.8649 5.8649 5.8767 5.8767 10.7367 10.7367 12.7146 12.7146 12.7382 12.7382 16.3995 16.3995 k = 0.4474-0.2047 0.6124 ( 946 PWs) bands (ev): 5.8235 5.8235 5.8340 5.8340 10.9359 10.9359 12.7796 12.7796 12.7975 12.7975 16.3180 16.3180 k = 0.4507-0.2140 0.6124 ( 949 PWs) bands (ev): 5.7841 5.7841 5.7934 5.7934 11.1367 11.1367 12.8453 12.8453 12.8569 12.8569 16.2357 16.2357 k = 0.4539-0.2233 0.6124 ( 949 PWs) bands (ev): 5.7469 5.7469 5.7550 5.7550 11.3385 11.3385 12.9113 12.9113 12.9163 12.9163 16.1529 16.1529 k = 0.4572-0.2326 0.6124 ( 952 PWs) bands (ev): 5.7119 5.7119 5.7189 5.7189 11.5408 11.5408 12.9753 12.9753 12.9774 12.9774 16.0701 16.0701 k = 0.4605-0.2419 0.6124 ( 946 PWs) bands (ev): 5.6792 5.6792 5.6851 5.6851 11.7428 11.7428 13.0336 13.0336 13.0433 13.0433 15.9876 15.9877 k = 0.4638-0.2512 0.6124 ( 946 PWs) bands (ev): 5.6488 5.6488 5.6538 5.6538 11.9436 11.9436 13.0907 13.0907 13.1084 13.1084 15.9059 15.9060 k = 0.4671-0.2605 0.6124 ( 940 PWs) bands (ev): 5.6208 5.6208 5.6250 5.6250 12.1423 12.1423 13.1461 13.1461 13.1724 13.1724 15.8254 15.8254 k = 0.4704-0.2698 0.6124 ( 940 PWs) bands (ev): 5.5954 5.5954 5.5987 5.5987 12.3377 12.3377 13.1992 13.1992 13.2346 13.2346 15.7466 15.7466 k = 0.4737-0.2791 0.6124 ( 940 PWs) bands (ev): 5.5724 5.5724 5.5751 5.5751 12.5281 12.5281 13.2496 13.2496 13.2945 13.2945 15.6698 15.6698 k = 0.4770-0.2884 0.6124 ( 940 PWs) bands (ev): 5.5521 5.5521 5.5541 5.5541 12.7116 12.7116 13.2965 13.2965 13.3512 13.3512 15.5957 15.5957 k = 0.4803-0.2977 0.6124 ( 952 PWs) bands (ev): 5.5344 5.5344 5.5359 5.5359 12.8857 12.8857 13.3393 13.3393 13.4041 13.4041 15.5247 15.5247 k = 0.4836-0.3070 0.6124 ( 952 PWs) bands (ev): 5.5193 5.5193 5.5204 5.5204 13.0470 13.0470 13.3772 13.3772 13.4524 13.4524 15.4576 15.4576 k = 0.4868-0.3163 0.6124 ( 958 PWs) bands (ev): 5.5070 5.5070 5.5077 5.5077 13.1907 13.1907 13.4095 13.4095 13.4954 13.4954 15.3957 15.3957 k = 0.4901-0.3256 0.6124 ( 958 PWs) bands (ev): 5.4974 5.4974 5.4977 5.4977 13.3108 13.3108 13.4355 13.4355 13.5329 13.5329 15.3410 15.3410 k = 0.4934-0.3349 0.6124 ( 967 PWs) bands (ev): 5.4905 5.4905 5.4906 5.4906 13.4001 13.4001 13.4546 13.4546 13.5646 13.5646 15.2968 15.2968 k = 0.4967-0.3442 0.6124 ( 976 PWs) bands (ev): 5.4863 5.4863 5.4864 5.4864 13.4531 13.4531 13.4662 13.4662 13.5883 13.5883 15.2675 15.2675 k = 0.5000-0.3536 0.6124 ( 976 PWs) bands (ev): 5.4849 5.4849 5.4849 5.4849 13.4702 13.4702 13.4702 13.4702 13.5977 13.5977 15.2571 15.2571 k = 0.2500 0.3536 0.6124 ( 952 PWs) bands (ev): 7.2214 7.2214 7.3459 7.3459 7.3459 7.3459 12.1990 12.1990 12.1990 12.1990 15.6162 15.6162 k = 0.2443 0.3455 0.6124 ( 952 PWs) bands (ev): 7.2172 7.2172 7.3303 7.3303 7.3641 7.3641 12.1962 12.1962 12.2006 12.2006 15.6199 15.6199 k = 0.2386 0.3375 0.6124 ( 952 PWs) bands (ev): 7.2061 7.2061 7.3140 7.3140 7.3867 7.3867 12.1920 12.1920 12.2012 12.2012 15.6310 15.6310 k = 0.2330 0.3294 0.6124 ( 952 PWs) bands (ev): 7.1907 7.1907 7.2944 7.2944 7.4137 7.4137 12.1861 12.1861 12.2011 12.2011 15.6495 15.6495 k = 0.2273 0.3214 0.6124 ( 948 PWs) bands (ev): 7.1729 7.1729 7.2706 7.2706 7.4444 7.4444 12.1784 12.1784 12.2004 12.2004 15.6751 15.6751 k = 0.2216 0.3134 0.6124 ( 948 PWs) bands (ev): 7.1532 7.1532 7.2430 7.2430 7.4782 7.4782 12.1687 12.1687 12.1993 12.1993 15.7077 15.7077 k = 0.2159 0.3053 0.6124 ( 948 PWs) bands (ev): 7.1302 7.1302 7.2135 7.2135 7.5147 7.5147 12.1571 12.1571 12.1977 12.1977 15.7470 15.7470 k = 0.2102 0.2973 0.6124 ( 948 PWs) bands (ev): 7.1012 7.1012 7.1856 7.1856 7.5537 7.5537 12.1436 12.1436 12.1959 12.1959 15.7927 15.7927 k = 0.2045 0.2893 0.6124 ( 948 PWs) bands (ev): 7.0632 7.0632 7.1628 7.1628 7.5949 7.5949 12.1282 12.1282 12.1937 12.1937 15.8444 15.8444 k = 0.1989 0.2812 0.6124 ( 950 PWs) bands (ev): 7.0162 7.0162 7.1457 7.1457 7.6382 7.6382 12.1109 12.1109 12.1912 12.1912 15.9017 15.9017 k = 0.1932 0.2732 0.6124 ( 950 PWs) bands (ev): 6.9619 6.9619 7.1329 7.1329 7.6836 7.6836 12.0919 12.0919 12.1885 12.1885 15.9643 15.9643 k = 0.1875 0.2652 0.6124 ( 954 PWs) bands (ev): 6.9020 6.9020 7.1234 7.1234 7.7308 7.7308 12.0713 12.0713 12.1856 12.1856 16.0315 16.0315 k = 0.1818 0.2571 0.6124 ( 958 PWs) bands (ev): 6.8379 6.8379 7.1163 7.1163 7.7799 7.7799 12.0492 12.0492 12.1824 12.1824 16.1030 16.1030 k = 0.1761 0.2491 0.6124 ( 958 PWs) bands (ev): 6.7703 6.7703 7.1113 7.1113 7.8308 7.8308 12.0257 12.0257 12.1790 12.1790 16.1783 16.1783 k = 0.1705 0.2411 0.6124 ( 958 PWs) bands (ev): 6.6999 6.6999 7.1082 7.1082 7.8833 7.8833 12.0010 12.0010 12.1755 12.1755 16.2566 16.2566 k = 0.1648 0.2330 0.6124 ( 954 PWs) bands (ev): 6.6275 6.6275 7.1066 7.1066 7.9373 7.9373 11.9753 11.9753 12.1718 12.1718 16.3372 16.3372 k = 0.1591 0.2250 0.6124 ( 954 PWs) bands (ev): 6.5535 6.5535 7.1066 7.1066 7.9929 7.9929 11.9487 11.9487 12.1680 12.1680 16.4180 16.4180 k = 0.1534 0.2170 0.6124 ( 950 PWs) bands (ev): 6.4784 6.4784 7.1079 7.1079 8.0498 8.0498 11.9215 11.9215 12.1641 12.1641 16.4655 16.4655 k = 0.1477 0.2089 0.6124 ( 950 PWs) bands (ev): 6.4028 6.4028 7.1105 7.1105 8.1079 8.1079 11.8937 11.8937 12.1601 12.1601 16.3606 16.3606 k = 0.1420 0.2009 0.6124 ( 950 PWs) bands (ev): 6.3270 6.3270 7.1143 7.1143 8.1671 8.1671 11.8655 11.8655 12.1560 12.1560 16.2353 16.2353 k = 0.1364 0.1928 0.6124 ( 950 PWs) bands (ev): 6.2514 6.2514 7.1192 7.1192 8.2273 8.2273 11.8372 11.8372 12.1518 12.1518 16.1095 16.1095 k = 0.1307 0.1848 0.6124 ( 954 PWs) bands (ev): 6.1765 6.1765 7.1250 7.1250 8.2883 8.2883 11.8089 11.8089 12.1477 12.1477 15.9848 15.9848 k = 0.1250 0.1768 0.6124 ( 954 PWs) bands (ev): 6.1025 6.1025 7.1317 7.1317 8.3500 8.3500 11.7808 11.7808 12.1435 12.1435 15.8617 15.8617 k = 0.1193 0.1687 0.6124 ( 954 PWs) bands (ev): 6.0299 6.0299 7.1391 7.1391 8.4121 8.4121 11.7529 11.7529 12.1393 12.1393 15.7405 15.7405 k = 0.1136 0.1607 0.6124 ( 950 PWs) bands (ev): 5.9588 5.9588 7.1472 7.1472 8.4746 8.4746 11.7255 11.7255 12.1352 12.1352 15.6215 15.6215 k = 0.1080 0.1527 0.6124 ( 954 PWs) bands (ev): 5.8897 5.8897 7.1558 7.1558 8.5371 8.5371 11.6986 11.6986 12.1311 12.1311 15.5049 15.5049 k = 0.1023 0.1446 0.6124 ( 954 PWs) bands (ev): 5.8226 5.8226 7.1649 7.1649 8.5994 8.5994 11.6725 11.6725 12.1270 12.1270 15.3910 15.3910 k = 0.0966 0.1366 0.6124 ( 954 PWs) bands (ev): 5.7580 5.7580 7.1743 7.1743 8.6613 8.6613 11.6471 11.6471 12.1231 12.1231 15.2802 15.2802 k = 0.0909 0.1286 0.6124 ( 958 PWs) bands (ev): 5.6960 5.6960 7.1839 7.1839 8.7226 8.7226 11.6227 11.6227 12.1193 12.1193 15.1726 15.1726 k = 0.0852 0.1205 0.6124 ( 966 PWs) bands (ev): 5.6368 5.6368 7.1936 7.1936 8.7829 8.7829 11.5993 11.5993 12.1156 12.1156 15.0688 15.0688 k = 0.0795 0.1125 0.6124 ( 960 PWs) bands (ev): 5.5807 5.5807 7.2033 7.2033 8.8419 8.8419 11.5770 11.5770 12.1120 12.1120 14.9689 14.9689 k = 0.0739 0.1045 0.6124 ( 956 PWs) bands (ev): 5.5277 5.5277 7.2129 7.2129 8.8993 8.8993 11.5559 11.5559 12.1087 12.1087 14.8733 14.8733 k = 0.0682 0.0964 0.6124 ( 956 PWs) bands (ev): 5.4780 5.4780 7.2222 7.2222 8.9547 8.9547 11.5361 11.5361 12.1054 12.1054 14.7825 14.7825 k = 0.0625 0.0884 0.6124 ( 960 PWs) bands (ev): 5.4318 5.4318 7.2312 7.2312 9.0078 9.0078 11.5176 11.5176 12.1024 12.1024 14.6968 14.6968 k = 0.0568 0.0804 0.6124 ( 956 PWs) bands (ev): 5.3892 5.3892 7.2399 7.2399 9.0581 9.0581 11.5006 11.5006 12.0996 12.0996 14.6166 14.6166 k = 0.0511 0.0723 0.6124 ( 954 PWs) bands (ev): 5.3504 5.3504 7.2480 7.2480 9.1053 9.1053 11.4850 11.4850 12.0971 12.0971 14.5423 14.5423 k = 0.0455 0.0643 0.6124 ( 962 PWs) bands (ev): 5.3153 5.3153 7.2554 7.2554 9.1490 9.1490 11.4709 11.4709 12.0947 12.0947 14.4744 14.4744 k = 0.0398 0.0562 0.6124 ( 962 PWs) bands (ev): 5.2842 5.2842 7.2623 7.2623 9.1888 9.1888 11.4583 11.4583 12.0926 12.0926 14.4133 14.4133 k = 0.0341 0.0482 0.6124 ( 962 PWs) bands (ev): 5.2571 5.2571 7.2683 7.2683 9.2242 9.2242 11.4474 11.4474 12.0908 12.0908 14.3593 14.3593 k = 0.0284 0.0402 0.6124 ( 966 PWs) bands (ev): 5.2340 5.2340 7.2736 7.2736 9.2549 9.2549 11.4381 11.4381 12.0892 12.0892 14.3129 14.3129 k = 0.0227 0.0321 0.6124 ( 966 PWs) bands (ev): 5.2150 5.2150 7.2779 7.2779 9.2805 9.2805 11.4304 11.4304 12.0879 12.0879 14.2743 14.2743 k = 0.0170 0.0241 0.6124 ( 962 PWs) bands (ev): 5.2003 5.2003 7.2814 7.2814 9.3008 9.3008 11.4244 11.4244 12.0869 12.0869 14.2440 14.2440 k = 0.0114 0.0161 0.6124 ( 962 PWs) bands (ev): 5.1897 5.1897 7.2839 7.2839 9.3155 9.3155 11.4201 11.4201 12.0861 12.0861 14.2222 14.2222 k = 0.0057 0.0080 0.6124 ( 962 PWs) bands (ev): 5.1833 5.1833 7.2854 7.2854 9.3244 9.3244 11.4176 11.4176 12.0857 12.0857 14.2090 14.2090 k = 0.0000 0.0000 0.6124 ( 962 PWs) bands (ev): 5.1812 5.1812 7.2859 7.2859 9.3274 9.3274 11.4167 11.4167 12.0855 12.0855 14.2046 14.2046 Writing output data file Zr.save init_run : 0.32s CPU 0.99s WALL ( 1 calls) electrons : 14.47s CPU 18.63s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.33s WALL ( 1 calls) potinit : 0.01s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 14.46s CPU 18.62s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.01s WALL ( 413 calls) cegterg : 12.66s CPU 13.04s WALL ( 422 calls) Called by sum_band: Called by *egterg: h_psi : 6.30s CPU 6.70s WALL ( 5154 calls) g_psi : 0.01s CPU 0.01s WALL ( 4319 calls) cdiaghg : 6.43s CPU 6.55s WALL ( 4732 calls) cegterg:over : 0.44s CPU 0.42s WALL ( 4319 calls) cegterg:upda : 0.25s CPU 0.30s WALL ( 4319 calls) cegterg:last : 0.15s CPU 0.13s WALL ( 1144 calls) cdiaghg:chol : 0.38s CPU 0.41s WALL ( 4732 calls) cdiaghg:inve : 0.08s CPU 0.10s WALL ( 4732 calls) cdiaghg:para : 0.55s CPU 0.53s WALL ( 9464 calls) Called by h_psi: h_psi:vloc : 5.98s CPU 6.42s WALL ( 5154 calls) h_psi:vnl : 0.30s CPU 0.26s WALL ( 5154 calls) add_vuspsi : 0.08s CPU 0.08s WALL ( 5154 calls) General routines calbec : 0.21s CPU 0.18s WALL ( 5154 calls) fft : 0.00s CPU 0.00s WALL ( 14 calls) fftw : 5.73s CPU 6.13s WALL ( 187204 calls) davcio : 0.06s CPU 0.15s WALL ( 826 calls) Parallel routines fft_scatter : 3.12s CPU 3.38s WALL ( 187218 calls) PWSCF : 0m19.08s CPU 1m37.11s WALL This run was terminated on: 21:20:50 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. 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