Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:44: 5 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: ./Hg.save/ file Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 34 14 4 762 188 35 Max 36 15 5 764 208 37 Sum 1243 507 165 27475 7155 1289 bravais-lattice index = 14 lattice parameter (alat) = 6.2815 a.u. unit-cell volume = 190.7992 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 12.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 43.0000 Ry charge density cutoff = 416.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.281540 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 Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Hg 12.00 200.59000 Hg( 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= 387 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025840 k( 2) = ( 0.0060976 -0.0043116 0.0074680), wk = 0.0025840 k( 3) = ( 0.0121951 -0.0086233 0.0149359), wk = 0.0025840 k( 4) = ( 0.0182927 -0.0129349 0.0224039), wk = 0.0025840 k( 5) = ( 0.0243902 -0.0172465 0.0298718), wk = 0.0025840 k( 6) = ( 0.0304878 -0.0215581 0.0373398), wk = 0.0025840 k( 7) = ( 0.0365854 -0.0258698 0.0448077), wk = 0.0025840 k( 8) = ( 0.0426829 -0.0301814 0.0522757), wk = 0.0025840 k( 9) = ( 0.0487805 -0.0344930 0.0597437), wk = 0.0025840 k( 10) = ( 0.0548780 -0.0388046 0.0672116), wk = 0.0025840 k( 11) = ( 0.0609756 -0.0431163 0.0746796), wk = 0.0025840 k( 12) = ( 0.0670732 -0.0474279 0.0821475), wk = 0.0025840 k( 13) = ( 0.0731707 -0.0517395 0.0896155), wk = 0.0025840 k( 14) = ( 0.0792683 -0.0560511 0.0970834), wk = 0.0025840 k( 15) = ( 0.0853658 -0.0603628 0.1045514), wk = 0.0025840 k( 16) = ( 0.0914634 -0.0646744 0.1120193), wk = 0.0025840 k( 17) = ( 0.0975610 -0.0689860 0.1194873), wk = 0.0025840 k( 18) = ( 0.1036585 -0.0732977 0.1269553), wk = 0.0025840 k( 19) = ( 0.1097561 -0.0776093 0.1344232), wk = 0.0025840 k( 20) = ( 0.1158537 -0.0819209 0.1418912), wk = 0.0025840 k( 21) = ( 0.1219512 -0.0862325 0.1493591), wk = 0.0025840 k( 22) = ( 0.1280488 -0.0905442 0.1568271), wk = 0.0025840 k( 23) = ( 0.1341463 -0.0948558 0.1642950), wk = 0.0025840 k( 24) = ( 0.1402439 -0.0991674 0.1717630), wk = 0.0025840 k( 25) = ( 0.1463415 -0.1034790 0.1792310), wk = 0.0025840 k( 26) = ( 0.1524390 -0.1077907 0.1866989), wk = 0.0025840 k( 27) = ( 0.1585366 -0.1121023 0.1941669), wk = 0.0025840 k( 28) = ( 0.1646342 -0.1164139 0.2016348), wk = 0.0025840 k( 29) = ( 0.1707317 -0.1207255 0.2091028), wk = 0.0025840 k( 30) = ( 0.1768293 -0.1250372 0.2165707), wk = 0.0025840 k( 31) = ( 0.1829268 -0.1293488 0.2240387), wk = 0.0025840 k( 32) = ( 0.1890244 -0.1336604 0.2315067), wk = 0.0025840 k( 33) = ( 0.1951219 -0.1379721 0.2389746), wk = 0.0025840 k( 34) = ( 0.2012195 -0.1422837 0.2464426), wk = 0.0025840 k( 35) = ( 0.2073171 -0.1465953 0.2539105), wk = 0.0025840 k( 36) = ( 0.2134146 -0.1509069 0.2613785), wk = 0.0025840 k( 37) = ( 0.2195122 -0.1552186 0.2688464), wk = 0.0025840 k( 38) = ( 0.2256098 -0.1595302 0.2763144), wk = 0.0025840 k( 39) = ( 0.2317073 -0.1638418 0.2837824), wk = 0.0025840 k( 40) = ( 0.2378049 -0.1681534 0.2912503), wk = 0.0025840 k( 41) = ( 0.2439024 -0.1724651 0.2987183), wk = 0.0025840 k( 42) = ( 0.2500000 -0.1767767 0.3061862), wk = 0.0025840 k( 43) = ( 0.2560976 -0.1810883 0.3136542), wk = 0.0025840 k( 44) = ( 0.2621951 -0.1853999 0.3211221), wk = 0.0025840 k( 45) = ( 0.2682927 -0.1897116 0.3285901), wk = 0.0025840 k( 46) = ( 0.2743902 -0.1940232 0.3360580), wk = 0.0025840 k( 47) = ( 0.2804878 -0.1983348 0.3435260), wk = 0.0025840 k( 48) = ( 0.2865854 -0.2026465 0.3509940), wk = 0.0025840 k( 49) = ( 0.2926829 -0.2069581 0.3584619), wk = 0.0025840 k( 50) = ( 0.2987805 -0.2112697 0.3659299), wk = 0.0025840 k( 51) = ( 0.3048781 -0.2155813 0.3733978), wk = 0.0025840 k( 52) = ( 0.3109756 -0.2198930 0.3808658), wk = 0.0025840 k( 53) = ( 0.3170732 -0.2242046 0.3883337), wk = 0.0025840 k( 54) = ( 0.3231707 -0.2285162 0.3958017), wk = 0.0025840 k( 55) = ( 0.3292683 -0.2328278 0.4032696), wk = 0.0025840 k( 56) = ( 0.3353659 -0.2371395 0.4107376), wk = 0.0025840 k( 57) = ( 0.3414634 -0.2414511 0.4182056), wk = 0.0025840 k( 58) = ( 0.3475610 -0.2457627 0.4256735), wk = 0.0025840 k( 59) = ( 0.3536585 -0.2500744 0.4331415), wk = 0.0025840 k( 60) = ( 0.3597561 -0.2543860 0.4406094), wk = 0.0025840 k( 61) = ( 0.3658537 -0.2586976 0.4480774), wk = 0.0025840 k( 62) = ( 0.3719512 -0.2630092 0.4555453), wk = 0.0025840 k( 63) = ( 0.3780488 -0.2673209 0.4630133), wk = 0.0025840 k( 64) = ( 0.3841463 -0.2716325 0.4704813), wk = 0.0025840 k( 65) = ( 0.3902439 -0.2759441 0.4779492), wk = 0.0025840 k( 66) = ( 0.3963415 -0.2802557 0.4854172), wk = 0.0025840 k( 67) = ( 0.4024390 -0.2845674 0.4928851), wk = 0.0025840 k( 68) = ( 0.4085366 -0.2888790 0.5003531), wk = 0.0025840 k( 69) = ( 0.4146341 -0.2931906 0.5078210), wk = 0.0025840 k( 70) = ( 0.4207317 -0.2975022 0.5152890), wk = 0.0025840 k( 71) = ( 0.4268293 -0.3018139 0.5227570), wk = 0.0025840 k( 72) = ( 0.4329268 -0.3061255 0.5302249), wk = 0.0025840 k( 73) = ( 0.4390244 -0.3104371 0.5376929), wk = 0.0025840 k( 74) = ( 0.4451219 -0.3147487 0.5451608), wk = 0.0025840 k( 75) = ( 0.4512195 -0.3190604 0.5526288), wk = 0.0025840 k( 76) = ( 0.4573171 -0.3233720 0.5600967), wk = 0.0025840 k( 77) = ( 0.4634146 -0.3276836 0.5675647), wk = 0.0025840 k( 78) = ( 0.4695122 -0.3319953 0.5750327), wk = 0.0025840 k( 79) = ( 0.4756098 -0.3363069 0.5825006), wk = 0.0025840 k( 80) = ( 0.4817073 -0.3406185 0.5899686), wk = 0.0025840 k( 81) = ( 0.4878049 -0.3449301 0.5974365), wk = 0.0025840 k( 82) = ( 0.4939024 -0.3492418 0.6049045), wk = 0.0025840 k( 83) = ( 0.5000000 -0.3535534 0.6123724), wk = 0.0025840 k( 84) = ( 0.5000000 -0.3535534 0.6123724), wk = 0.0025840 k( 85) = ( 0.4913793 -0.3474576 0.6123724), wk = 0.0025840 k( 86) = ( 0.4827586 -0.3413619 0.6123724), wk = 0.0025840 k( 87) = ( 0.4741379 -0.3352661 0.6123724), wk = 0.0025840 k( 88) = ( 0.4655172 -0.3291704 0.6123724), wk = 0.0025840 k( 89) = ( 0.4568966 -0.3230746 0.6123724), wk = 0.0025840 k( 90) = ( 0.4482759 -0.3169789 0.6123724), wk = 0.0025840 k( 91) = ( 0.4396552 -0.3108832 0.6123724), wk = 0.0025840 k( 92) = ( 0.4310345 -0.3047874 0.6123724), wk = 0.0025840 k( 93) = ( 0.4224138 -0.2986917 0.6123724), wk = 0.0025840 k( 94) = ( 0.4137931 -0.2925959 0.6123724), wk = 0.0025840 k( 95) = ( 0.4051724 -0.2865002 0.6123724), wk = 0.0025840 k( 96) = ( 0.3965517 -0.2804044 0.6123724), wk = 0.0025840 k( 97) = ( 0.3879310 -0.2743087 0.6123724), wk = 0.0025840 k( 98) = ( 0.3793103 -0.2682129 0.6123724), wk = 0.0025840 k( 99) = ( 0.3706897 -0.2621172 0.6123724), wk = 0.0025840 k( 100) = ( 0.3620690 -0.2560214 0.6123724), wk = 0.0025840 k( 101) = ( 0.3534483 -0.2499257 0.6123724), wk = 0.0025840 k( 102) = ( 0.3448276 -0.2438299 0.6123724), wk = 0.0025840 k( 103) = ( 0.3362069 -0.2377342 0.6123724), wk = 0.0025840 k( 104) = ( 0.3275862 -0.2316384 0.6123724), wk = 0.0025840 k( 105) = ( 0.3189655 -0.2255427 0.6123724), wk = 0.0025840 k( 106) = ( 0.3103448 -0.2194469 0.6123724), wk = 0.0025840 k( 107) = ( 0.3017241 -0.2133512 0.6123724), wk = 0.0025840 k( 108) = ( 0.2931034 -0.2072554 0.6123724), wk = 0.0025840 k( 109) = ( 0.2844828 -0.2011597 0.6123724), wk = 0.0025840 k( 110) = ( 0.2758621 -0.1950639 0.6123724), wk = 0.0025840 k( 111) = ( 0.2672414 -0.1889682 0.6123724), wk = 0.0025840 k( 112) = ( 0.2586207 -0.1828724 0.6123724), wk = 0.0025840 k( 113) = ( 0.2500000 -0.1767767 0.6123724), wk = 0.0025840 k( 114) = ( 0.2413793 -0.1706809 0.6123724), wk = 0.0025840 k( 115) = ( 0.2327586 -0.1645852 0.6123724), wk = 0.0025840 k( 116) = ( 0.2241379 -0.1584895 0.6123724), wk = 0.0025840 k( 117) = ( 0.2155172 -0.1523937 0.6123724), wk = 0.0025840 k( 118) = ( 0.2068966 -0.1462980 0.6123724), wk = 0.0025840 k( 119) = ( 0.1982759 -0.1402022 0.6123724), wk = 0.0025840 k( 120) = ( 0.1896552 -0.1341065 0.6123724), wk = 0.0025840 k( 121) = ( 0.1810345 -0.1280107 0.6123724), wk = 0.0025840 k( 122) = ( 0.1724138 -0.1219150 0.6123724), wk = 0.0025840 k( 123) = ( 0.1637931 -0.1158192 0.6123724), wk = 0.0025840 k( 124) = ( 0.1551724 -0.1097235 0.6123724), wk = 0.0025840 k( 125) = ( 0.1465517 -0.1036277 0.6123724), wk = 0.0025840 k( 126) = ( 0.1379310 -0.0975320 0.6123724), wk = 0.0025840 k( 127) = ( 0.1293103 -0.0914362 0.6123724), wk = 0.0025840 k( 128) = ( 0.1206897 -0.0853405 0.6123724), wk = 0.0025840 k( 129) = ( 0.1120690 -0.0792447 0.6123724), wk = 0.0025840 k( 130) = ( 0.1034483 -0.0731490 0.6123724), wk = 0.0025840 k( 131) = ( 0.0948276 -0.0670532 0.6123724), wk = 0.0025840 k( 132) = ( 0.0862069 -0.0609575 0.6123724), wk = 0.0025840 k( 133) = ( 0.0775862 -0.0548617 0.6123724), wk = 0.0025840 k( 134) = ( 0.0689655 -0.0487660 0.6123724), wk = 0.0025840 k( 135) = ( 0.0603448 -0.0426702 0.6123724), wk = 0.0025840 k( 136) = ( 0.0517241 -0.0365745 0.6123724), wk = 0.0025840 k( 137) = ( 0.0431035 -0.0304787 0.6123724), wk = 0.0025840 k( 138) = ( 0.0344828 -0.0243830 0.6123724), wk = 0.0025840 k( 139) = ( 0.0258621 -0.0182872 0.6123724), wk = 0.0025840 k( 140) = ( 0.0172414 -0.0121915 0.6123724), wk = 0.0025840 k( 141) = ( 0.0086207 -0.0060957 0.6123724), wk = 0.0025840 k( 142) = ( 0.0000000 0.0000000 0.6123724), wk = 0.0025840 k( 143) = ( 0.0000000 0.0000000 0.6123724), wk = 0.0025840 k( 144) = ( 0.0000000 0.0000000 0.6018143), wk = 0.0025840 k( 145) = ( 0.0000000 0.0000000 0.5912561), wk = 0.0025840 k( 146) = ( 0.0000000 0.0000000 0.5806980), wk = 0.0025840 k( 147) = ( 0.0000000 0.0000000 0.5701399), wk = 0.0025840 k( 148) = ( 0.0000000 0.0000000 0.5595817), wk = 0.0025840 k( 149) = ( 0.0000000 0.0000000 0.5490236), wk = 0.0025840 k( 150) = ( 0.0000000 0.0000000 0.5384654), wk = 0.0025840 k( 151) = ( 0.0000000 0.0000000 0.5279073), wk = 0.0025840 k( 152) = ( 0.0000000 0.0000000 0.5173491), wk = 0.0025840 k( 153) = ( 0.0000000 0.0000000 0.5067910), wk = 0.0025840 k( 154) = ( 0.0000000 0.0000000 0.4962328), wk = 0.0025840 k( 155) = ( 0.0000000 0.0000000 0.4856747), wk = 0.0025840 k( 156) = ( 0.0000000 0.0000000 0.4751165), wk = 0.0025840 k( 157) = ( 0.0000000 0.0000000 0.4645584), wk = 0.0025840 k( 158) = ( 0.0000000 0.0000000 0.4540003), wk = 0.0025840 k( 159) = ( 0.0000000 0.0000000 0.4434421), wk = 0.0025840 k( 160) = ( 0.0000000 0.0000000 0.4328840), wk = 0.0025840 k( 161) = ( 0.0000000 0.0000000 0.4223258), wk = 0.0025840 k( 162) = ( 0.0000000 0.0000000 0.4117677), wk = 0.0025840 k( 163) = ( 0.0000000 0.0000000 0.4012095), wk = 0.0025840 k( 164) = ( 0.0000000 0.0000000 0.3906514), wk = 0.0025840 k( 165) = ( 0.0000000 0.0000000 0.3800932), wk = 0.0025840 k( 166) = ( 0.0000000 0.0000000 0.3695351), wk = 0.0025840 k( 167) = ( 0.0000000 0.0000000 0.3589769), wk = 0.0025840 k( 168) = ( 0.0000000 0.0000000 0.3484188), wk = 0.0025840 k( 169) = ( 0.0000000 0.0000000 0.3378607), wk = 0.0025840 k( 170) = ( 0.0000000 0.0000000 0.3273025), wk = 0.0025840 k( 171) = ( 0.0000000 0.0000000 0.3167444), wk = 0.0025840 k( 172) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0025840 k( 173) = ( 0.0000000 0.0000000 0.2956281), wk = 0.0025840 k( 174) = ( 0.0000000 0.0000000 0.2850699), wk = 0.0025840 k( 175) = ( 0.0000000 0.0000000 0.2745118), wk = 0.0025840 k( 176) = ( 0.0000000 0.0000000 0.2639536), wk = 0.0025840 k( 177) = ( 0.0000000 0.0000000 0.2533955), wk = 0.0025840 k( 178) = ( 0.0000000 0.0000000 0.2428373), wk = 0.0025840 k( 179) = ( 0.0000000 0.0000000 0.2322792), wk = 0.0025840 k( 180) = ( 0.0000000 0.0000000 0.2217211), wk = 0.0025840 k( 181) = ( 0.0000000 0.0000000 0.2111629), wk = 0.0025840 k( 182) = ( 0.0000000 0.0000000 0.2006048), wk = 0.0025840 k( 183) = ( 0.0000000 0.0000000 0.1900466), wk = 0.0025840 k( 184) = ( 0.0000000 0.0000000 0.1794885), wk = 0.0025840 k( 185) = ( 0.0000000 0.0000000 0.1689303), wk = 0.0025840 k( 186) = ( 0.0000000 0.0000000 0.1583722), wk = 0.0025840 k( 187) = ( 0.0000000 0.0000000 0.1478140), wk = 0.0025840 k( 188) = ( 0.0000000 0.0000000 0.1372559), wk = 0.0025840 k( 189) = ( 0.0000000 0.0000000 0.1266978), wk = 0.0025840 k( 190) = ( 0.0000000 0.0000000 0.1161396), wk = 0.0025840 k( 191) = ( 0.0000000 0.0000000 0.1055815), wk = 0.0025840 k( 192) = ( 0.0000000 0.0000000 0.0950233), wk = 0.0025840 k( 193) = ( 0.0000000 0.0000000 0.0844652), wk = 0.0025840 k( 194) = ( 0.0000000 0.0000000 0.0739070), wk = 0.0025840 k( 195) = ( 0.0000000 0.0000000 0.0633489), wk = 0.0025840 k( 196) = ( 0.0000000 0.0000000 0.0527907), wk = 0.0025840 k( 197) = ( 0.0000000 0.0000000 0.0422326), wk = 0.0025840 k( 198) = ( 0.0000000 0.0000000 0.0316744), wk = 0.0025840 k( 199) = ( 0.0000000 0.0000000 0.0211163), wk = 0.0025840 k( 200) = ( 0.0000000 0.0000000 0.0105581), wk = 0.0025840 k( 201) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025840 k( 202) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025840 k( 203) = ( 0.0035211 0.0049796 0.0086250), wk = 0.0025840 k( 204) = ( 0.0070422 0.0099592 0.0172499), wk = 0.0025840 k( 205) = ( 0.0105634 0.0149389 0.0258749), wk = 0.0025840 k( 206) = ( 0.0140845 0.0199185 0.0344999), wk = 0.0025840 k( 207) = ( 0.0176056 0.0248981 0.0431248), wk = 0.0025840 k( 208) = ( 0.0211268 0.0298778 0.0517498), wk = 0.0025840 k( 209) = ( 0.0246479 0.0348574 0.0603748), wk = 0.0025840 k( 210) = ( 0.0281690 0.0398370 0.0689997), wk = 0.0025840 k( 211) = ( 0.0316901 0.0448166 0.0776247), wk = 0.0025840 k( 212) = ( 0.0352113 0.0497963 0.0862496), wk = 0.0025840 k( 213) = ( 0.0387324 0.0547759 0.0948746), wk = 0.0025840 k( 214) = ( 0.0422535 0.0597555 0.1034996), wk = 0.0025840 k( 215) = ( 0.0457747 0.0647351 0.1121245), wk = 0.0025840 k( 216) = ( 0.0492958 0.0697147 0.1207495), wk = 0.0025840 k( 217) = ( 0.0528169 0.0746944 0.1293745), wk = 0.0025840 k( 218) = ( 0.0563380 0.0796740 0.1379994), wk = 0.0025840 k( 219) = ( 0.0598591 0.0846536 0.1466244), wk = 0.0025840 k( 220) = ( 0.0633803 0.0896333 0.1552493), wk = 0.0025840 k( 221) = ( 0.0669014 0.0946129 0.1638743), wk = 0.0025840 k( 222) = ( 0.0704225 0.0995925 0.1724993), wk = 0.0025840 k( 223) = ( 0.0739437 0.1045721 0.1811242), wk = 0.0025840 k( 224) = ( 0.0774648 0.1095518 0.1897492), wk = 0.0025840 k( 225) = ( 0.0809859 0.1145314 0.1983742), wk = 0.0025840 k( 226) = ( 0.0845070 0.1195110 0.2069991), wk = 0.0025840 k( 227) = ( 0.0880282 0.1244906 0.2156241), wk = 0.0025840 k( 228) = ( 0.0915493 0.1294703 0.2242491), wk = 0.0025840 k( 229) = ( 0.0950704 0.1344499 0.2328740), wk = 0.0025840 k( 230) = ( 0.0985916 0.1394295 0.2414990), wk = 0.0025840 k( 231) = ( 0.1021127 0.1444091 0.2501240), wk = 0.0025840 k( 232) = ( 0.1056338 0.1493888 0.2587489), wk = 0.0025840 k( 233) = ( 0.1091549 0.1543684 0.2673739), wk = 0.0025840 k( 234) = ( 0.1126761 0.1593480 0.2759989), wk = 0.0025840 k( 235) = ( 0.1161972 0.1643276 0.2846238), wk = 0.0025840 k( 236) = ( 0.1197183 0.1693073 0.2932488), wk = 0.0025840 k( 237) = ( 0.1232394 0.1742869 0.3018737), wk = 0.0025840 k( 238) = ( 0.1267606 0.1792665 0.3104987), wk = 0.0025840 k( 239) = ( 0.1302817 0.1842461 0.3191237), wk = 0.0025840 k( 240) = ( 0.1338028 0.1892258 0.3277486), wk = 0.0025840 k( 241) = ( 0.1373239 0.1942054 0.3363736), wk = 0.0025840 k( 242) = ( 0.1408451 0.1991850 0.3449986), wk = 0.0025840 k( 243) = ( 0.1443662 0.2041646 0.3536235), wk = 0.0025840 k( 244) = ( 0.1478873 0.2091443 0.3622485), wk = 0.0025840 k( 245) = ( 0.1514084 0.2141239 0.3708734), wk = 0.0025840 k( 246) = ( 0.1549296 0.2191035 0.3794984), wk = 0.0025840 k( 247) = ( 0.1584507 0.2240831 0.3881234), wk = 0.0025840 k( 248) = ( 0.1619718 0.2290628 0.3967483), wk = 0.0025840 k( 249) = ( 0.1654930 0.2340424 0.4053733), wk = 0.0025840 k( 250) = ( 0.1690141 0.2390220 0.4139983), wk = 0.0025840 k( 251) = ( 0.1725352 0.2440016 0.4226232), wk = 0.0025840 k( 252) = ( 0.1760563 0.2489813 0.4312482), wk = 0.0025840 k( 253) = ( 0.1795775 0.2539609 0.4398731), wk = 0.0025840 k( 254) = ( 0.1830986 0.2589405 0.4484981), wk = 0.0025840 k( 255) = ( 0.1866197 0.2639201 0.4571231), wk = 0.0025840 k( 256) = ( 0.1901409 0.2688998 0.4657481), wk = 0.0025840 k( 257) = ( 0.1936620 0.2738794 0.4743730), wk = 0.0025840 k( 258) = ( 0.1971831 0.2788590 0.4829980), wk = 0.0025840 k( 259) = ( 0.2007042 0.2838386 0.4916230), wk = 0.0025840 k( 260) = ( 0.2042253 0.2888183 0.5002479), wk = 0.0025840 k( 261) = ( 0.2077465 0.2937979 0.5088729), wk = 0.0025840 k( 262) = ( 0.2112676 0.2987775 0.5174978), wk = 0.0025840 k( 263) = ( 0.2147887 0.3037571 0.5261228), wk = 0.0025840 k( 264) = ( 0.2183099 0.3087368 0.5347478), wk = 0.0025840 k( 265) = ( 0.2218310 0.3137164 0.5433727), wk = 0.0025840 k( 266) = ( 0.2253521 0.3186960 0.5519977), wk = 0.0025840 k( 267) = ( 0.2288732 0.3236756 0.5606227), wk = 0.0025840 k( 268) = ( 0.2323944 0.3286553 0.5692476), wk = 0.0025840 k( 269) = ( 0.2359155 0.3336349 0.5778726), wk = 0.0025840 k( 270) = ( 0.2394366 0.3386145 0.5864975), wk = 0.0025840 k( 271) = ( 0.2429578 0.3435941 0.5951225), wk = 0.0025840 k( 272) = ( 0.2464789 0.3485738 0.6037475), wk = 0.0025840 k( 273) = ( 0.2500000 0.3535534 0.6123724), wk = 0.0025840 k( 274) = ( 0.2500000 0.3535534 0.6123724), wk = 0.0025840 k( 275) = ( 0.2535211 0.3435941 0.6123724), wk = 0.0025840 k( 276) = ( 0.2570423 0.3336349 0.6123724), wk = 0.0025840 k( 277) = ( 0.2605634 0.3236756 0.6123724), wk = 0.0025840 k( 278) = ( 0.2640845 0.3137164 0.6123724), wk = 0.0025840 k( 279) = ( 0.2676056 0.3037571 0.6123724), wk = 0.0025840 k( 280) = ( 0.2711268 0.2937979 0.6123724), wk = 0.0025840 k( 281) = ( 0.2746479 0.2838386 0.6123724), wk = 0.0025840 k( 282) = ( 0.2781690 0.2738794 0.6123724), wk = 0.0025840 k( 283) = ( 0.2816901 0.2639201 0.6123724), wk = 0.0025840 k( 284) = ( 0.2852113 0.2539609 0.6123724), wk = 0.0025840 k( 285) = ( 0.2887324 0.2440016 0.6123724), wk = 0.0025840 k( 286) = ( 0.2922535 0.2340424 0.6123724), wk = 0.0025840 k( 287) = ( 0.2957746 0.2240831 0.6123724), wk = 0.0025840 k( 288) = ( 0.2992958 0.2141239 0.6123724), wk = 0.0025840 k( 289) = ( 0.3028169 0.2041646 0.6123724), wk = 0.0025840 k( 290) = ( 0.3063380 0.1942054 0.6123724), wk = 0.0025840 k( 291) = ( 0.3098592 0.1842461 0.6123724), wk = 0.0025840 k( 292) = ( 0.3133803 0.1742869 0.6123724), wk = 0.0025840 k( 293) = ( 0.3169014 0.1643276 0.6123724), wk = 0.0025840 k( 294) = ( 0.3204225 0.1543684 0.6123724), wk = 0.0025840 k( 295) = ( 0.3239437 0.1444091 0.6123724), wk = 0.0025840 k( 296) = ( 0.3274648 0.1344499 0.6123724), wk = 0.0025840 k( 297) = ( 0.3309859 0.1244906 0.6123724), wk = 0.0025840 k( 298) = ( 0.3345070 0.1145314 0.6123724), wk = 0.0025840 k( 299) = ( 0.3380282 0.1045721 0.6123724), wk = 0.0025840 k( 300) = ( 0.3415493 0.0946129 0.6123724), wk = 0.0025840 k( 301) = ( 0.3450704 0.0846536 0.6123724), wk = 0.0025840 k( 302) = ( 0.3485915 0.0746944 0.6123724), wk = 0.0025840 k( 303) = ( 0.3521127 0.0647351 0.6123724), wk = 0.0025840 k( 304) = ( 0.3556338 0.0547759 0.6123724), wk = 0.0025840 k( 305) = ( 0.3591549 0.0448166 0.6123724), wk = 0.0025840 k( 306) = ( 0.3626761 0.0348574 0.6123724), wk = 0.0025840 k( 307) = ( 0.3661972 0.0248981 0.6123724), wk = 0.0025840 k( 308) = ( 0.3697183 0.0149389 0.6123724), wk = 0.0025840 k( 309) = ( 0.3732394 0.0049796 0.6123724), wk = 0.0025840 k( 310) = ( 0.3767606 -0.0049796 0.6123724), wk = 0.0025840 k( 311) = ( 0.3802817 -0.0149389 0.6123724), wk = 0.0025840 k( 312) = ( 0.3838028 -0.0248981 0.6123724), wk = 0.0025840 k( 313) = ( 0.3873239 -0.0348574 0.6123724), wk = 0.0025840 k( 314) = ( 0.3908451 -0.0448166 0.6123724), wk = 0.0025840 k( 315) = ( 0.3943662 -0.0547759 0.6123724), wk = 0.0025840 k( 316) = ( 0.3978873 -0.0647351 0.6123724), wk = 0.0025840 k( 317) = ( 0.4014085 -0.0746944 0.6123724), wk = 0.0025840 k( 318) = ( 0.4049296 -0.0846536 0.6123724), wk = 0.0025840 k( 319) = ( 0.4084507 -0.0946129 0.6123724), wk = 0.0025840 k( 320) = ( 0.4119718 -0.1045721 0.6123724), wk = 0.0025840 k( 321) = ( 0.4154930 -0.1145314 0.6123724), wk = 0.0025840 k( 322) = ( 0.4190141 -0.1244906 0.6123724), wk = 0.0025840 k( 323) = ( 0.4225352 -0.1344499 0.6123724), wk = 0.0025840 k( 324) = ( 0.4260563 -0.1444091 0.6123724), wk = 0.0025840 k( 325) = ( 0.4295775 -0.1543684 0.6123724), wk = 0.0025840 k( 326) = ( 0.4330986 -0.1643276 0.6123724), wk = 0.0025840 k( 327) = ( 0.4366197 -0.1742869 0.6123724), wk = 0.0025840 k( 328) = ( 0.4401408 -0.1842461 0.6123724), wk = 0.0025840 k( 329) = ( 0.4436620 -0.1942054 0.6123724), wk = 0.0025840 k( 330) = ( 0.4471831 -0.2041646 0.6123724), wk = 0.0025840 k( 331) = ( 0.4507042 -0.2141239 0.6123724), wk = 0.0025840 k( 332) = ( 0.4542254 -0.2240831 0.6123724), wk = 0.0025840 k( 333) = ( 0.4577465 -0.2340424 0.6123724), wk = 0.0025840 k( 334) = ( 0.4612676 -0.2440016 0.6123724), wk = 0.0025840 k( 335) = ( 0.4647887 -0.2539609 0.6123724), wk = 0.0025840 k( 336) = ( 0.4683099 -0.2639201 0.6123724), wk = 0.0025840 k( 337) = ( 0.4718310 -0.2738794 0.6123724), wk = 0.0025840 k( 338) = ( 0.4753521 -0.2838386 0.6123724), wk = 0.0025840 k( 339) = ( 0.4788732 -0.2937979 0.6123724), wk = 0.0025840 k( 340) = ( 0.4823944 -0.3037571 0.6123724), wk = 0.0025840 k( 341) = ( 0.4859155 -0.3137164 0.6123724), wk = 0.0025840 k( 342) = ( 0.4894366 -0.3236756 0.6123724), wk = 0.0025840 k( 343) = ( 0.4929577 -0.3336349 0.6123724), wk = 0.0025840 k( 344) = ( 0.4964789 -0.3435941 0.6123724), wk = 0.0025840 k( 345) = ( 0.5000000 -0.3535534 0.6123724), wk = 0.0025840 k( 346) = ( 0.2500000 0.3535534 0.6123724), wk = 0.0025840 k( 347) = ( 0.2439024 0.3449301 0.6123724), wk = 0.0025840 k( 348) = ( 0.2378049 0.3363069 0.6123724), wk = 0.0025840 k( 349) = ( 0.2317073 0.3276836 0.6123724), wk = 0.0025840 k( 350) = ( 0.2256098 0.3190604 0.6123724), wk = 0.0025840 k( 351) = ( 0.2195122 0.3104371 0.6123724), wk = 0.0025840 k( 352) = ( 0.2134146 0.3018139 0.6123724), wk = 0.0025840 k( 353) = ( 0.2073171 0.2931906 0.6123724), wk = 0.0025840 k( 354) = ( 0.2012195 0.2845674 0.6123724), wk = 0.0025840 k( 355) = ( 0.1951219 0.2759441 0.6123724), wk = 0.0025840 k( 356) = ( 0.1890244 0.2673209 0.6123724), wk = 0.0025840 k( 357) = ( 0.1829268 0.2586976 0.6123724), wk = 0.0025840 k( 358) = ( 0.1768293 0.2500744 0.6123724), wk = 0.0025840 k( 359) = ( 0.1707317 0.2414511 0.6123724), wk = 0.0025840 k( 360) = ( 0.1646342 0.2328278 0.6123724), wk = 0.0025840 k( 361) = ( 0.1585366 0.2242046 0.6123724), wk = 0.0025840 k( 362) = ( 0.1524390 0.2155813 0.6123724), wk = 0.0025840 k( 363) = ( 0.1463415 0.2069581 0.6123724), wk = 0.0025840 k( 364) = ( 0.1402439 0.1983348 0.6123724), wk = 0.0025840 k( 365) = ( 0.1341463 0.1897116 0.6123724), wk = 0.0025840 k( 366) = ( 0.1280488 0.1810883 0.6123724), wk = 0.0025840 k( 367) = ( 0.1219512 0.1724651 0.6123724), wk = 0.0025840 k( 368) = ( 0.1158537 0.1638418 0.6123724), wk = 0.0025840 k( 369) = ( 0.1097561 0.1552186 0.6123724), wk = 0.0025840 k( 370) = ( 0.1036585 0.1465953 0.6123724), wk = 0.0025840 k( 371) = ( 0.0975610 0.1379721 0.6123724), wk = 0.0025840 k( 372) = ( 0.0914634 0.1293488 0.6123724), wk = 0.0025840 k( 373) = ( 0.0853658 0.1207255 0.6123724), wk = 0.0025840 k( 374) = ( 0.0792683 0.1121023 0.6123724), wk = 0.0025840 k( 375) = ( 0.0731707 0.1034790 0.6123724), wk = 0.0025840 k( 376) = ( 0.0670732 0.0948558 0.6123724), wk = 0.0025840 k( 377) = ( 0.0609756 0.0862325 0.6123724), wk = 0.0025840 k( 378) = ( 0.0548780 0.0776093 0.6123724), wk = 0.0025840 k( 379) = ( 0.0487805 0.0689860 0.6123724), wk = 0.0025840 k( 380) = ( 0.0426829 0.0603628 0.6123724), wk = 0.0025840 k( 381) = ( 0.0365854 0.0517395 0.6123724), wk = 0.0025840 k( 382) = ( 0.0304878 0.0431163 0.6123724), wk = 0.0025840 k( 383) = ( 0.0243902 0.0344930 0.6123724), wk = 0.0025840 k( 384) = ( 0.0182927 0.0258698 0.6123724), wk = 0.0025840 k( 385) = ( 0.0121951 0.0172465 0.6123724), wk = 0.0025840 k( 386) = ( 0.0060976 0.0086233 0.6123724), wk = 0.0025840 k( 387) = ( 0.0000000 0.0000000 0.6123724), wk = 0.0025840 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025840 k( 2) = ( 0.0060976 -0.0060976 0.0060976), wk = 0.0025840 k( 3) = ( 0.0121951 -0.0121951 0.0121951), wk = 0.0025840 k( 4) = ( 0.0182927 -0.0182927 0.0182927), wk = 0.0025840 k( 5) = ( 0.0243902 -0.0243902 0.0243902), wk = 0.0025840 k( 6) = ( 0.0304878 -0.0304878 0.0304878), wk = 0.0025840 k( 7) = ( 0.0365854 -0.0365854 0.0365854), wk = 0.0025840 k( 8) = ( 0.0426829 -0.0426829 0.0426829), wk = 0.0025840 k( 9) = ( 0.0487805 -0.0487805 0.0487805), wk = 0.0025840 k( 10) = ( 0.0548780 -0.0548780 0.0548780), wk = 0.0025840 k( 11) = ( 0.0609756 -0.0609756 0.0609756), wk = 0.0025840 k( 12) = ( 0.0670732 -0.0670732 0.0670732), wk = 0.0025840 k( 13) = ( 0.0731707 -0.0731707 0.0731707), wk = 0.0025840 k( 14) = ( 0.0792683 -0.0792683 0.0792683), wk = 0.0025840 k( 15) = ( 0.0853658 -0.0853658 0.0853658), wk = 0.0025840 k( 16) = ( 0.0914634 -0.0914634 0.0914634), wk = 0.0025840 k( 17) = ( 0.0975610 -0.0975610 0.0975610), wk = 0.0025840 k( 18) = ( 0.1036585 -0.1036585 0.1036585), wk = 0.0025840 k( 19) = ( 0.1097561 -0.1097561 0.1097561), wk = 0.0025840 k( 20) = ( 0.1158537 -0.1158537 0.1158537), wk = 0.0025840 k( 21) = ( 0.1219512 -0.1219512 0.1219512), wk = 0.0025840 k( 22) = ( 0.1280488 -0.1280488 0.1280488), wk = 0.0025840 k( 23) = ( 0.1341463 -0.1341463 0.1341463), wk = 0.0025840 k( 24) = ( 0.1402439 -0.1402439 0.1402439), wk = 0.0025840 k( 25) = ( 0.1463415 -0.1463415 0.1463415), wk = 0.0025840 k( 26) = ( 0.1524390 -0.1524390 0.1524390), wk = 0.0025840 k( 27) = ( 0.1585366 -0.1585366 0.1585366), wk = 0.0025840 k( 28) = ( 0.1646342 -0.1646341 0.1646341), wk = 0.0025840 k( 29) = ( 0.1707317 -0.1707317 0.1707317), wk = 0.0025840 k( 30) = ( 0.1768293 -0.1768293 0.1768293), wk = 0.0025840 k( 31) = ( 0.1829268 -0.1829268 0.1829268), wk = 0.0025840 k( 32) = ( 0.1890244 -0.1890244 0.1890244), wk = 0.0025840 k( 33) = ( 0.1951219 -0.1951219 0.1951219), wk = 0.0025840 k( 34) = ( 0.2012195 -0.2012195 0.2012195), wk = 0.0025840 k( 35) = ( 0.2073171 -0.2073171 0.2073171), wk = 0.0025840 k( 36) = ( 0.2134146 -0.2134146 0.2134146), wk = 0.0025840 k( 37) = ( 0.2195122 -0.2195122 0.2195122), wk = 0.0025840 k( 38) = ( 0.2256098 -0.2256098 0.2256098), wk = 0.0025840 k( 39) = ( 0.2317073 -0.2317073 0.2317073), wk = 0.0025840 k( 40) = ( 0.2378049 -0.2378049 0.2378049), wk = 0.0025840 k( 41) = ( 0.2439024 -0.2439024 0.2439024), wk = 0.0025840 k( 42) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0025840 k( 43) = ( 0.2560976 -0.2560976 0.2560976), wk = 0.0025840 k( 44) = ( 0.2621951 -0.2621951 0.2621951), wk = 0.0025840 k( 45) = ( 0.2682927 -0.2682927 0.2682927), wk = 0.0025840 k( 46) = ( 0.2743902 -0.2743902 0.2743902), wk = 0.0025840 k( 47) = ( 0.2804878 -0.2804878 0.2804878), wk = 0.0025840 k( 48) = ( 0.2865854 -0.2865854 0.2865854), wk = 0.0025840 k( 49) = ( 0.2926829 -0.2926829 0.2926829), wk = 0.0025840 k( 50) = ( 0.2987805 -0.2987805 0.2987805), wk = 0.0025840 k( 51) = ( 0.3048781 -0.3048780 0.3048781), wk = 0.0025840 k( 52) = ( 0.3109756 -0.3109756 0.3109756), wk = 0.0025840 k( 53) = ( 0.3170732 -0.3170732 0.3170732), wk = 0.0025840 k( 54) = ( 0.3231707 -0.3231707 0.3231707), wk = 0.0025840 k( 55) = ( 0.3292683 -0.3292683 0.3292683), wk = 0.0025840 k( 56) = ( 0.3353659 -0.3353659 0.3353658), wk = 0.0025840 k( 57) = ( 0.3414634 -0.3414634 0.3414634), wk = 0.0025840 k( 58) = ( 0.3475610 -0.3475610 0.3475610), wk = 0.0025840 k( 59) = ( 0.3536585 -0.3536585 0.3536585), wk = 0.0025840 k( 60) = ( 0.3597561 -0.3597561 0.3597561), wk = 0.0025840 k( 61) = ( 0.3658537 -0.3658537 0.3658537), wk = 0.0025840 k( 62) = ( 0.3719512 -0.3719512 0.3719512), wk = 0.0025840 k( 63) = ( 0.3780488 -0.3780488 0.3780488), wk = 0.0025840 k( 64) = ( 0.3841463 -0.3841463 0.3841463), wk = 0.0025840 k( 65) = ( 0.3902439 -0.3902439 0.3902439), wk = 0.0025840 k( 66) = ( 0.3963415 -0.3963415 0.3963415), wk = 0.0025840 k( 67) = ( 0.4024390 -0.4024390 0.4024390), wk = 0.0025840 k( 68) = ( 0.4085366 -0.4085366 0.4085366), wk = 0.0025840 k( 69) = ( 0.4146341 -0.4146341 0.4146341), wk = 0.0025840 k( 70) = ( 0.4207317 -0.4207317 0.4207317), wk = 0.0025840 k( 71) = ( 0.4268293 -0.4268293 0.4268293), wk = 0.0025840 k( 72) = ( 0.4329268 -0.4329268 0.4329268), wk = 0.0025840 k( 73) = ( 0.4390244 -0.4390244 0.4390244), wk = 0.0025840 k( 74) = ( 0.4451219 -0.4451219 0.4451219), wk = 0.0025840 k( 75) = ( 0.4512195 -0.4512195 0.4512195), wk = 0.0025840 k( 76) = ( 0.4573171 -0.4573171 0.4573171), wk = 0.0025840 k( 77) = ( 0.4634146 -0.4634146 0.4634146), wk = 0.0025840 k( 78) = ( 0.4695122 -0.4695122 0.4695122), wk = 0.0025840 k( 79) = ( 0.4756098 -0.4756098 0.4756098), wk = 0.0025840 k( 80) = ( 0.4817073 -0.4817073 0.4817073), wk = 0.0025840 k( 81) = ( 0.4878049 -0.4878049 0.4878049), wk = 0.0025840 k( 82) = ( 0.4939024 -0.4939024 0.4939024), wk = 0.0025840 k( 83) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0025840 k( 84) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0025840 k( 85) = ( 0.4913793 -0.4913793 0.5000000), wk = 0.0025840 k( 86) = ( 0.4827586 -0.4827586 0.5000000), wk = 0.0025840 k( 87) = ( 0.4741379 -0.4741379 0.5000000), wk = 0.0025840 k( 88) = ( 0.4655172 -0.4655172 0.5000000), wk = 0.0025840 k( 89) = ( 0.4568966 -0.4568965 0.5000000), wk = 0.0025840 k( 90) = ( 0.4482759 -0.4482759 0.5000000), wk = 0.0025840 k( 91) = ( 0.4396552 -0.4396552 0.5000000), wk = 0.0025840 k( 92) = ( 0.4310345 -0.4310345 0.5000000), wk = 0.0025840 k( 93) = ( 0.4224138 -0.4224138 0.5000000), wk = 0.0025840 k( 94) = ( 0.4137931 -0.4137931 0.5000000), wk = 0.0025840 k( 95) = ( 0.4051724 -0.4051724 0.5000000), wk = 0.0025840 k( 96) = ( 0.3965517 -0.3965517 0.5000000), wk = 0.0025840 k( 97) = ( 0.3879310 -0.3879310 0.5000000), wk = 0.0025840 k( 98) = ( 0.3793103 -0.3793103 0.5000000), wk = 0.0025840 k( 99) = ( 0.3706897 -0.3706897 0.5000000), wk = 0.0025840 k( 100) = ( 0.3620690 -0.3620690 0.5000000), wk = 0.0025840 k( 101) = ( 0.3534483 -0.3534483 0.5000000), wk = 0.0025840 k( 102) = ( 0.3448276 -0.3448276 0.5000000), wk = 0.0025840 k( 103) = ( 0.3362069 -0.3362069 0.5000000), wk = 0.0025840 k( 104) = ( 0.3275862 -0.3275862 0.5000000), wk = 0.0025840 k( 105) = ( 0.3189655 -0.3189655 0.5000000), wk = 0.0025840 k( 106) = ( 0.3103448 -0.3103448 0.5000000), wk = 0.0025840 k( 107) = ( 0.3017241 -0.3017241 0.5000000), wk = 0.0025840 k( 108) = ( 0.2931034 -0.2931034 0.5000000), wk = 0.0025840 k( 109) = ( 0.2844828 -0.2844828 0.5000000), wk = 0.0025840 k( 110) = ( 0.2758621 -0.2758621 0.5000000), wk = 0.0025840 k( 111) = ( 0.2672414 -0.2672414 0.5000000), wk = 0.0025840 k( 112) = ( 0.2586207 -0.2586207 0.5000000), wk = 0.0025840 k( 113) = ( 0.2500000 -0.2500000 0.5000000), wk = 0.0025840 k( 114) = ( 0.2413793 -0.2413793 0.5000000), wk = 0.0025840 k( 115) = ( 0.2327586 -0.2327586 0.5000000), wk = 0.0025840 k( 116) = ( 0.2241379 -0.2241379 0.5000000), wk = 0.0025840 k( 117) = ( 0.2155172 -0.2155172 0.5000000), wk = 0.0025840 k( 118) = ( 0.2068966 -0.2068966 0.5000000), wk = 0.0025840 k( 119) = ( 0.1982759 -0.1982759 0.5000000), wk = 0.0025840 k( 120) = ( 0.1896552 -0.1896552 0.5000000), wk = 0.0025840 k( 121) = ( 0.1810345 -0.1810345 0.5000000), wk = 0.0025840 k( 122) = ( 0.1724138 -0.1724138 0.5000000), wk = 0.0025840 k( 123) = ( 0.1637931 -0.1637931 0.5000000), wk = 0.0025840 k( 124) = ( 0.1551724 -0.1551724 0.5000000), wk = 0.0025840 k( 125) = ( 0.1465517 -0.1465517 0.5000000), wk = 0.0025840 k( 126) = ( 0.1379310 -0.1379310 0.5000000), wk = 0.0025840 k( 127) = ( 0.1293103 -0.1293103 0.5000000), wk = 0.0025840 k( 128) = ( 0.1206897 -0.1206897 0.5000000), wk = 0.0025840 k( 129) = ( 0.1120690 -0.1120690 0.5000000), wk = 0.0025840 k( 130) = ( 0.1034483 -0.1034483 0.5000000), wk = 0.0025840 k( 131) = ( 0.0948276 -0.0948276 0.5000000), wk = 0.0025840 k( 132) = ( 0.0862069 -0.0862069 0.5000000), wk = 0.0025840 k( 133) = ( 0.0775862 -0.0775862 0.5000000), wk = 0.0025840 k( 134) = ( 0.0689655 -0.0689655 0.5000000), wk = 0.0025840 k( 135) = ( 0.0603448 -0.0603448 0.5000000), wk = 0.0025840 k( 136) = ( 0.0517241 -0.0517241 0.5000000), wk = 0.0025840 k( 137) = ( 0.0431035 -0.0431034 0.5000000), wk = 0.0025840 k( 138) = ( 0.0344828 -0.0344828 0.5000000), wk = 0.0025840 k( 139) = ( 0.0258621 -0.0258621 0.5000000), wk = 0.0025840 k( 140) = ( 0.0172414 -0.0172414 0.5000000), wk = 0.0025840 k( 141) = ( 0.0086207 -0.0086207 0.5000000), wk = 0.0025840 k( 142) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0025840 k( 143) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0025840 k( 144) = ( 0.0000000 0.0000000 0.4913793), wk = 0.0025840 k( 145) = ( 0.0000000 0.0000000 0.4827586), wk = 0.0025840 k( 146) = ( 0.0000000 0.0000000 0.4741379), wk = 0.0025840 k( 147) = ( 0.0000000 0.0000000 0.4655172), wk = 0.0025840 k( 148) = ( 0.0000000 0.0000000 0.4568966), wk = 0.0025840 k( 149) = ( 0.0000000 0.0000000 0.4482759), wk = 0.0025840 k( 150) = ( 0.0000000 0.0000000 0.4396552), wk = 0.0025840 k( 151) = ( 0.0000000 0.0000000 0.4310345), wk = 0.0025840 k( 152) = ( 0.0000000 0.0000000 0.4224138), wk = 0.0025840 k( 153) = ( 0.0000000 0.0000000 0.4137931), wk = 0.0025840 k( 154) = ( 0.0000000 0.0000000 0.4051724), wk = 0.0025840 k( 155) = ( 0.0000000 0.0000000 0.3965517), wk = 0.0025840 k( 156) = ( 0.0000000 0.0000000 0.3879310), wk = 0.0025840 k( 157) = ( 0.0000000 0.0000000 0.3793103), wk = 0.0025840 k( 158) = ( 0.0000000 0.0000000 0.3706897), wk = 0.0025840 k( 159) = ( 0.0000000 0.0000000 0.3620690), wk = 0.0025840 k( 160) = ( 0.0000000 0.0000000 0.3534483), wk = 0.0025840 k( 161) = ( 0.0000000 0.0000000 0.3448276), wk = 0.0025840 k( 162) = ( 0.0000000 0.0000000 0.3362069), wk = 0.0025840 k( 163) = ( 0.0000000 0.0000000 0.3275862), wk = 0.0025840 k( 164) = ( 0.0000000 0.0000000 0.3189655), wk = 0.0025840 k( 165) = ( 0.0000000 0.0000000 0.3103448), wk = 0.0025840 k( 166) = ( 0.0000000 0.0000000 0.3017241), wk = 0.0025840 k( 167) = ( 0.0000000 0.0000000 0.2931034), wk = 0.0025840 k( 168) = ( 0.0000000 0.0000000 0.2844828), wk = 0.0025840 k( 169) = ( 0.0000000 0.0000000 0.2758621), wk = 0.0025840 k( 170) = ( 0.0000000 0.0000000 0.2672414), wk = 0.0025840 k( 171) = ( 0.0000000 0.0000000 0.2586207), wk = 0.0025840 k( 172) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0025840 k( 173) = ( 0.0000000 0.0000000 0.2413793), wk = 0.0025840 k( 174) = ( 0.0000000 0.0000000 0.2327586), wk = 0.0025840 k( 175) = ( 0.0000000 0.0000000 0.2241379), wk = 0.0025840 k( 176) = ( 0.0000000 0.0000000 0.2155172), wk = 0.0025840 k( 177) = ( 0.0000000 0.0000000 0.2068966), wk = 0.0025840 k( 178) = ( 0.0000000 0.0000000 0.1982759), wk = 0.0025840 k( 179) = ( 0.0000000 0.0000000 0.1896552), wk = 0.0025840 k( 180) = ( 0.0000000 0.0000000 0.1810345), wk = 0.0025840 k( 181) = ( 0.0000000 0.0000000 0.1724138), wk = 0.0025840 k( 182) = ( 0.0000000 0.0000000 0.1637931), wk = 0.0025840 k( 183) = ( 0.0000000 0.0000000 0.1551724), wk = 0.0025840 k( 184) = ( 0.0000000 0.0000000 0.1465517), wk = 0.0025840 k( 185) = ( 0.0000000 0.0000000 0.1379310), wk = 0.0025840 k( 186) = ( 0.0000000 0.0000000 0.1293103), wk = 0.0025840 k( 187) = ( 0.0000000 0.0000000 0.1206897), wk = 0.0025840 k( 188) = ( 0.0000000 0.0000000 0.1120690), wk = 0.0025840 k( 189) = ( 0.0000000 0.0000000 0.1034483), wk = 0.0025840 k( 190) = ( 0.0000000 0.0000000 0.0948276), wk = 0.0025840 k( 191) = ( 0.0000000 0.0000000 0.0862069), wk = 0.0025840 k( 192) = ( 0.0000000 0.0000000 0.0775862), wk = 0.0025840 k( 193) = ( 0.0000000 0.0000000 0.0689655), wk = 0.0025840 k( 194) = ( 0.0000000 0.0000000 0.0603448), wk = 0.0025840 k( 195) = ( 0.0000000 0.0000000 0.0517241), wk = 0.0025840 k( 196) = ( 0.0000000 0.0000000 0.0431035), wk = 0.0025840 k( 197) = ( 0.0000000 0.0000000 0.0344828), wk = 0.0025840 k( 198) = ( 0.0000000 0.0000000 0.0258621), wk = 0.0025840 k( 199) = ( 0.0000000 0.0000000 0.0172414), wk = 0.0025840 k( 200) = ( 0.0000000 0.0000000 0.0086207), wk = 0.0025840 k( 201) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025840 k( 202) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025840 k( 203) = ( 0.0035211 0.0035211 0.0035211), wk = 0.0025840 k( 204) = ( 0.0070422 0.0070422 0.0070423), wk = 0.0025840 k( 205) = ( 0.0105634 0.0105634 0.0105634), wk = 0.0025840 k( 206) = ( 0.0140845 0.0140845 0.0140845), wk = 0.0025840 k( 207) = ( 0.0176056 0.0176056 0.0176056), wk = 0.0025840 k( 208) = ( 0.0211268 0.0211268 0.0211268), wk = 0.0025840 k( 209) = ( 0.0246479 0.0246479 0.0246479), wk = 0.0025840 k( 210) = ( 0.0281690 0.0281690 0.0281690), wk = 0.0025840 k( 211) = ( 0.0316901 0.0316901 0.0316901), wk = 0.0025840 k( 212) = ( 0.0352113 0.0352113 0.0352113), wk = 0.0025840 k( 213) = ( 0.0387324 0.0387324 0.0387324), wk = 0.0025840 k( 214) = ( 0.0422535 0.0422535 0.0422535), wk = 0.0025840 k( 215) = ( 0.0457747 0.0457746 0.0457747), wk = 0.0025840 k( 216) = ( 0.0492958 0.0492958 0.0492958), wk = 0.0025840 k( 217) = ( 0.0528169 0.0528169 0.0528169), wk = 0.0025840 k( 218) = ( 0.0563380 0.0563380 0.0563380), wk = 0.0025840 k( 219) = ( 0.0598591 0.0598591 0.0598592), wk = 0.0025840 k( 220) = ( 0.0633803 0.0633803 0.0633803), wk = 0.0025840 k( 221) = ( 0.0669014 0.0669014 0.0669014), wk = 0.0025840 k( 222) = ( 0.0704225 0.0704225 0.0704225), wk = 0.0025840 k( 223) = ( 0.0739437 0.0739437 0.0739437), wk = 0.0025840 k( 224) = ( 0.0774648 0.0774648 0.0774648), wk = 0.0025840 k( 225) = ( 0.0809859 0.0809859 0.0809859), wk = 0.0025840 k( 226) = ( 0.0845070 0.0845070 0.0845070), wk = 0.0025840 k( 227) = ( 0.0880282 0.0880282 0.0880282), wk = 0.0025840 k( 228) = ( 0.0915493 0.0915493 0.0915493), wk = 0.0025840 k( 229) = ( 0.0950704 0.0950704 0.0950704), wk = 0.0025840 k( 230) = ( 0.0985916 0.0985915 0.0985915), wk = 0.0025840 k( 231) = ( 0.1021127 0.1021127 0.1021127), wk = 0.0025840 k( 232) = ( 0.1056338 0.1056338 0.1056338), wk = 0.0025840 k( 233) = ( 0.1091549 0.1091549 0.1091549), wk = 0.0025840 k( 234) = ( 0.1126761 0.1126761 0.1126761), wk = 0.0025840 k( 235) = ( 0.1161972 0.1161972 0.1161972), wk = 0.0025840 k( 236) = ( 0.1197183 0.1197183 0.1197183), wk = 0.0025840 k( 237) = ( 0.1232394 0.1232394 0.1232394), wk = 0.0025840 k( 238) = ( 0.1267606 0.1267606 0.1267606), wk = 0.0025840 k( 239) = ( 0.1302817 0.1302817 0.1302817), wk = 0.0025840 k( 240) = ( 0.1338028 0.1338028 0.1338028), wk = 0.0025840 k( 241) = ( 0.1373239 0.1373239 0.1373239), wk = 0.0025840 k( 242) = ( 0.1408451 0.1408451 0.1408451), wk = 0.0025840 k( 243) = ( 0.1443662 0.1443662 0.1443662), wk = 0.0025840 k( 244) = ( 0.1478873 0.1478873 0.1478873), wk = 0.0025840 k( 245) = ( 0.1514084 0.1514084 0.1514084), wk = 0.0025840 k( 246) = ( 0.1549296 0.1549296 0.1549296), wk = 0.0025840 k( 247) = ( 0.1584507 0.1584507 0.1584507), wk = 0.0025840 k( 248) = ( 0.1619718 0.1619718 0.1619718), wk = 0.0025840 k( 249) = ( 0.1654930 0.1654930 0.1654930), wk = 0.0025840 k( 250) = ( 0.1690141 0.1690141 0.1690141), wk = 0.0025840 k( 251) = ( 0.1725352 0.1725352 0.1725352), wk = 0.0025840 k( 252) = ( 0.1760563 0.1760563 0.1760563), wk = 0.0025840 k( 253) = ( 0.1795775 0.1795775 0.1795775), wk = 0.0025840 k( 254) = ( 0.1830986 0.1830986 0.1830986), wk = 0.0025840 k( 255) = ( 0.1866197 0.1866197 0.1866197), wk = 0.0025840 k( 256) = ( 0.1901409 0.1901408 0.1901409), wk = 0.0025840 k( 257) = ( 0.1936620 0.1936620 0.1936620), wk = 0.0025840 k( 258) = ( 0.1971831 0.1971831 0.1971831), wk = 0.0025840 k( 259) = ( 0.2007042 0.2007042 0.2007042), wk = 0.0025840 k( 260) = ( 0.2042253 0.2042254 0.2042253), wk = 0.0025840 k( 261) = ( 0.2077465 0.2077465 0.2077465), wk = 0.0025840 k( 262) = ( 0.2112676 0.2112676 0.2112676), wk = 0.0025840 k( 263) = ( 0.2147887 0.2147887 0.2147887), wk = 0.0025840 k( 264) = ( 0.2183099 0.2183099 0.2183099), wk = 0.0025840 k( 265) = ( 0.2218310 0.2218310 0.2218310), wk = 0.0025840 k( 266) = ( 0.2253521 0.2253521 0.2253521), wk = 0.0025840 k( 267) = ( 0.2288732 0.2288732 0.2288732), wk = 0.0025840 k( 268) = ( 0.2323944 0.2323944 0.2323944), wk = 0.0025840 k( 269) = ( 0.2359155 0.2359155 0.2359155), wk = 0.0025840 k( 270) = ( 0.2394366 0.2394366 0.2394366), wk = 0.0025840 k( 271) = ( 0.2429578 0.2429577 0.2429577), wk = 0.0025840 k( 272) = ( 0.2464789 0.2464789 0.2464789), wk = 0.0025840 k( 273) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0025840 k( 274) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0025840 k( 275) = ( 0.2535211 0.2394366 0.2535211), wk = 0.0025840 k( 276) = ( 0.2570423 0.2288732 0.2570422), wk = 0.0025840 k( 277) = ( 0.2605634 0.2183099 0.2605634), wk = 0.0025840 k( 278) = ( 0.2640845 0.2077465 0.2640845), wk = 0.0025840 k( 279) = ( 0.2676056 0.1971831 0.2676056), wk = 0.0025840 k( 280) = ( 0.2711268 0.1866197 0.2711268), wk = 0.0025840 k( 281) = ( 0.2746479 0.1760563 0.2746479), wk = 0.0025840 k( 282) = ( 0.2781690 0.1654930 0.2781690), wk = 0.0025840 k( 283) = ( 0.2816901 0.1549296 0.2816901), wk = 0.0025840 k( 284) = ( 0.2852113 0.1443662 0.2852113), wk = 0.0025840 k( 285) = ( 0.2887324 0.1338028 0.2887324), wk = 0.0025840 k( 286) = ( 0.2922535 0.1232394 0.2922535), wk = 0.0025840 k( 287) = ( 0.2957746 0.1126761 0.2957747), wk = 0.0025840 k( 288) = ( 0.2992958 0.1021127 0.2992958), wk = 0.0025840 k( 289) = ( 0.3028169 0.0915493 0.3028169), wk = 0.0025840 k( 290) = ( 0.3063380 0.0809859 0.3063380), wk = 0.0025840 k( 291) = ( 0.3098592 0.0704225 0.3098592), wk = 0.0025840 k( 292) = ( 0.3133803 0.0598592 0.3133803), wk = 0.0025840 k( 293) = ( 0.3169014 0.0492958 0.3169014), wk = 0.0025840 k( 294) = ( 0.3204225 0.0387324 0.3204225), wk = 0.0025840 k( 295) = ( 0.3239437 0.0281690 0.3239437), wk = 0.0025840 k( 296) = ( 0.3274648 0.0176056 0.3274648), wk = 0.0025840 k( 297) = ( 0.3309859 0.0070422 0.3309859), wk = 0.0025840 k( 298) = ( 0.3345070 -0.0035211 0.3345070), wk = 0.0025840 k( 299) = ( 0.3380282 -0.0140845 0.3380282), wk = 0.0025840 k( 300) = ( 0.3415493 -0.0246479 0.3415493), wk = 0.0025840 k( 301) = ( 0.3450704 -0.0352113 0.3450704), wk = 0.0025840 k( 302) = ( 0.3485915 -0.0457747 0.3485915), wk = 0.0025840 k( 303) = ( 0.3521127 -0.0563380 0.3521127), wk = 0.0025840 k( 304) = ( 0.3556338 -0.0669014 0.3556338), wk = 0.0025840 k( 305) = ( 0.3591549 -0.0774648 0.3591549), wk = 0.0025840 k( 306) = ( 0.3626761 -0.0880282 0.3626761), wk = 0.0025840 k( 307) = ( 0.3661972 -0.0985915 0.3661972), wk = 0.0025840 k( 308) = ( 0.3697183 -0.1091549 0.3697183), wk = 0.0025840 k( 309) = ( 0.3732394 -0.1197183 0.3732394), wk = 0.0025840 k( 310) = ( 0.3767606 -0.1302817 0.3767606), wk = 0.0025840 k( 311) = ( 0.3802817 -0.1408451 0.3802817), wk = 0.0025840 k( 312) = ( 0.3838028 -0.1514084 0.3838028), wk = 0.0025840 k( 313) = ( 0.3873239 -0.1619718 0.3873239), wk = 0.0025840 k( 314) = ( 0.3908451 -0.1725352 0.3908451), wk = 0.0025840 k( 315) = ( 0.3943662 -0.1830986 0.3943662), wk = 0.0025840 k( 316) = ( 0.3978873 -0.1936620 0.3978873), wk = 0.0025840 k( 317) = ( 0.4014085 -0.2042253 0.4014085), wk = 0.0025840 k( 318) = ( 0.4049296 -0.2147887 0.4049296), wk = 0.0025840 k( 319) = ( 0.4084507 -0.2253521 0.4084507), wk = 0.0025840 k( 320) = ( 0.4119718 -0.2359155 0.4119718), wk = 0.0025840 k( 321) = ( 0.4154930 -0.2464789 0.4154930), wk = 0.0025840 k( 322) = ( 0.4190141 -0.2570422 0.4190141), wk = 0.0025840 k( 323) = ( 0.4225352 -0.2676056 0.4225352), wk = 0.0025840 k( 324) = ( 0.4260563 -0.2781690 0.4260563), wk = 0.0025840 k( 325) = ( 0.4295775 -0.2887324 0.4295775), wk = 0.0025840 k( 326) = ( 0.4330986 -0.2992958 0.4330986), wk = 0.0025840 k( 327) = ( 0.4366197 -0.3098592 0.4366197), wk = 0.0025840 k( 328) = ( 0.4401408 -0.3204225 0.4401408), wk = 0.0025840 k( 329) = ( 0.4436620 -0.3309859 0.4436620), wk = 0.0025840 k( 330) = ( 0.4471831 -0.3415493 0.4471831), wk = 0.0025840 k( 331) = ( 0.4507042 -0.3521127 0.4507042), wk = 0.0025840 k( 332) = ( 0.4542254 -0.3626761 0.4542254), wk = 0.0025840 k( 333) = ( 0.4577465 -0.3732394 0.4577465), wk = 0.0025840 k( 334) = ( 0.4612676 -0.3838028 0.4612676), wk = 0.0025840 k( 335) = ( 0.4647887 -0.3943662 0.4647887), wk = 0.0025840 k( 336) = ( 0.4683099 -0.4049296 0.4683099), wk = 0.0025840 k( 337) = ( 0.4718310 -0.4154930 0.4718310), wk = 0.0025840 k( 338) = ( 0.4753521 -0.4260563 0.4753521), wk = 0.0025840 k( 339) = ( 0.4788732 -0.4366197 0.4788732), wk = 0.0025840 k( 340) = ( 0.4823944 -0.4471831 0.4823944), wk = 0.0025840 k( 341) = ( 0.4859155 -0.4577465 0.4859155), wk = 0.0025840 k( 342) = ( 0.4894366 -0.4683099 0.4894366), wk = 0.0025840 k( 343) = ( 0.4929577 -0.4788732 0.4929577), wk = 0.0025840 k( 344) = ( 0.4964789 -0.4894366 0.4964789), wk = 0.0025840 k( 345) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0025840 k( 346) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0025840 k( 347) = ( 0.2439024 0.2439024 0.2560976), wk = 0.0025840 k( 348) = ( 0.2378049 0.2378049 0.2621951), wk = 0.0025840 k( 349) = ( 0.2317073 0.2317073 0.2682927), wk = 0.0025840 k( 350) = ( 0.2256098 0.2256098 0.2743902), wk = 0.0025840 k( 351) = ( 0.2195122 0.2195122 0.2804878), wk = 0.0025840 k( 352) = ( 0.2134146 0.2134146 0.2865854), wk = 0.0025840 k( 353) = ( 0.2073171 0.2073171 0.2926829), wk = 0.0025840 k( 354) = ( 0.2012195 0.2012195 0.2987805), wk = 0.0025840 k( 355) = ( 0.1951219 0.1951219 0.3048781), wk = 0.0025840 k( 356) = ( 0.1890244 0.1890244 0.3109756), wk = 0.0025840 k( 357) = ( 0.1829268 0.1829268 0.3170732), wk = 0.0025840 k( 358) = ( 0.1768293 0.1768293 0.3231707), wk = 0.0025840 k( 359) = ( 0.1707317 0.1707317 0.3292683), wk = 0.0025840 k( 360) = ( 0.1646342 0.1646341 0.3353658), wk = 0.0025840 k( 361) = ( 0.1585366 0.1585366 0.3414634), wk = 0.0025840 k( 362) = ( 0.1524390 0.1524390 0.3475610), wk = 0.0025840 k( 363) = ( 0.1463415 0.1463415 0.3536585), wk = 0.0025840 k( 364) = ( 0.1402439 0.1402439 0.3597561), wk = 0.0025840 k( 365) = ( 0.1341463 0.1341463 0.3658537), wk = 0.0025840 k( 366) = ( 0.1280488 0.1280488 0.3719512), wk = 0.0025840 k( 367) = ( 0.1219512 0.1219512 0.3780488), wk = 0.0025840 k( 368) = ( 0.1158537 0.1158537 0.3841463), wk = 0.0025840 k( 369) = ( 0.1097561 0.1097561 0.3902439), wk = 0.0025840 k( 370) = ( 0.1036585 0.1036585 0.3963415), wk = 0.0025840 k( 371) = ( 0.0975610 0.0975610 0.4024390), wk = 0.0025840 k( 372) = ( 0.0914634 0.0914634 0.4085366), wk = 0.0025840 k( 373) = ( 0.0853658 0.0853658 0.4146341), wk = 0.0025840 k( 374) = ( 0.0792683 0.0792683 0.4207317), wk = 0.0025840 k( 375) = ( 0.0731707 0.0731707 0.4268293), wk = 0.0025840 k( 376) = ( 0.0670732 0.0670732 0.4329268), wk = 0.0025840 k( 377) = ( 0.0609756 0.0609756 0.4390244), wk = 0.0025840 k( 378) = ( 0.0548780 0.0548780 0.4451219), wk = 0.0025840 k( 379) = ( 0.0487805 0.0487805 0.4512195), wk = 0.0025840 k( 380) = ( 0.0426829 0.0426829 0.4573171), wk = 0.0025840 k( 381) = ( 0.0365854 0.0365854 0.4634146), wk = 0.0025840 k( 382) = ( 0.0304878 0.0304878 0.4695122), wk = 0.0025840 k( 383) = ( 0.0243902 0.0243902 0.4756098), wk = 0.0025840 k( 384) = ( 0.0182927 0.0182927 0.4817073), wk = 0.0025840 k( 385) = ( 0.0121951 0.0121951 0.4878049), wk = 0.0025840 k( 386) = ( 0.0060976 0.0060976 0.4939024), wk = 0.0025840 k( 387) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0025840 Dense grid: 27475 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 7155 G-vectors FFT dimensions: ( 27, 27, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 56, 20) NL pseudopotentials 0.01 Mb ( 28, 34) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 763) G-vector shells 0.00 Mb ( 179) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.07 Mb ( 56, 80) Each subspace H/S matrix 0.01 Mb ( 20, 20) Each matrix 0.02 Mb ( 34, 2, 20) The potential is recalculated from file : ./Hg.save/charge-density.dat Starting wfc are 18 randomized atomic wfcs + 2 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.7 secs Computing kpt #: 2 total cpu time spent up to now is 1.9 secs Computing kpt #: 3 total cpu time spent up to now is 2.0 secs Computing kpt #: 4 total cpu time spent up to now is 2.1 secs Computing kpt #: 5 total cpu time spent up to now is 2.3 secs Computing kpt #: 6 total cpu time spent up to now is 2.4 secs Computing kpt #: 7 total cpu time spent up to now is 2.6 secs Computing kpt #: 8 total cpu time spent up to now is 2.7 secs Computing kpt #: 9 total cpu time spent up to now is 2.8 secs Computing kpt #: 10 total cpu time spent up to now is 2.9 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 3.1 secs Computing kpt #: 13 total cpu time spent up to now is 3.2 secs Computing kpt #: 14 total cpu time spent up to now is 3.3 secs Computing kpt #: 15 total cpu time spent up to now is 3.4 secs Computing kpt #: 16 total cpu time spent up to now is 3.5 secs Computing kpt #: 17 total cpu time spent up to now is 3.5 secs Computing kpt #: 18 total cpu time spent up to now is 3.6 secs Computing kpt #: 19 total cpu time spent up to now is 3.7 secs Computing kpt #: 20 total cpu time spent up to now is 3.8 secs Computing kpt #: 21 total cpu time spent up to now is 3.9 secs Computing kpt #: 22 total cpu time spent up to now is 4.0 secs Computing kpt #: 23 total cpu time spent up to now is 4.1 secs Computing kpt #: 24 total cpu time spent up to now is 4.2 secs Computing kpt #: 25 total cpu time spent up to now is 4.3 secs Computing kpt #: 26 total cpu time spent up to now is 4.3 secs Computing kpt #: 27 total cpu time spent up to now is 4.4 secs Computing kpt #: 28 total cpu time spent up to now is 4.5 secs Computing kpt #: 29 total cpu time spent up to now is 4.6 secs Computing kpt #: 30 total cpu time spent up to now is 4.7 secs Computing kpt #: 31 total cpu time spent up to now is 4.7 secs Computing kpt #: 32 total cpu time spent up to now is 4.8 secs Computing kpt #: 33 total cpu time spent up to now is 4.9 secs Computing kpt #: 34 total cpu time spent up to now is 5.0 secs Computing kpt #: 35 total cpu time spent up to now is 5.0 secs Computing kpt #: 36 total cpu time spent up to now is 5.1 secs Computing kpt #: 37 total cpu time spent up to now is 5.2 secs Computing kpt #: 38 total cpu time spent up to now is 5.2 secs Computing kpt #: 39 total cpu time spent up to now is 5.3 secs Computing kpt #: 40 total cpu time spent up to now is 5.4 secs Computing kpt #: 41 total cpu time spent up to now is 5.5 secs Computing kpt #: 42 total cpu time spent up to now is 5.5 secs Computing kpt #: 43 total cpu time spent up to now is 5.6 secs Computing kpt #: 44 total cpu time spent up to now is 5.7 secs Computing kpt #: 45 total cpu time spent up to now is 5.8 secs Computing kpt #: 46 total cpu time spent up to now is 5.8 secs Computing kpt #: 47 total cpu time spent up to now is 5.9 secs Computing kpt #: 48 total cpu time spent up to now is 6.0 secs Computing kpt #: 49 total cpu time spent up to now is 6.0 secs Computing kpt #: 50 total cpu time spent up to now is 6.1 secs Computing kpt #: 51 total cpu time spent up to now is 6.2 secs Computing kpt #: 52 total cpu time spent up to now is 6.3 secs Computing kpt #: 53 total cpu time spent up to now is 6.3 secs Computing kpt #: 54 total cpu time spent up to now is 6.4 secs Computing kpt #: 55 total cpu time spent up to now is 6.5 secs Computing kpt #: 56 total cpu time spent up to now is 6.5 secs Computing kpt #: 57 total cpu time spent up to now is 6.6 secs Computing kpt #: 58 total cpu time spent up to now is 6.7 secs Computing kpt #: 59 total cpu time spent up to now is 6.8 secs Computing kpt #: 60 total cpu time spent up to now is 6.8 secs Computing kpt #: 61 total cpu time spent up to now is 6.9 secs Computing kpt #: 62 total cpu time spent up to now is 7.0 secs Computing kpt #: 63 total cpu time spent up to now is 7.0 secs Computing kpt #: 64 total cpu time spent up to now is 7.1 secs Computing kpt #: 65 total cpu time spent up to now is 7.2 secs Computing kpt #: 66 total cpu time spent up to now is 7.2 secs Computing kpt #: 67 total cpu time spent up to now is 7.3 secs Computing kpt #: 68 total cpu time spent up to now is 7.4 secs Computing kpt #: 69 total cpu time spent up to now is 7.4 secs Computing kpt #: 70 total cpu time spent up to now is 7.5 secs Computing kpt #: 71 total cpu time spent up to now is 7.6 secs Computing kpt #: 72 total cpu time spent up to now is 7.6 secs Computing kpt #: 73 total cpu time spent up to now is 7.7 secs Computing kpt #: 74 total cpu time spent up to now is 7.8 secs Computing kpt #: 75 total cpu time spent up to now is 7.8 secs Computing kpt #: 76 total cpu time spent up to now is 7.9 secs Computing kpt #: 77 total cpu time spent up to now is 8.0 secs Computing kpt #: 78 total cpu time spent up to now is 8.1 secs Computing kpt #: 79 total cpu time spent up to now is 8.1 secs Computing kpt #: 80 total cpu time spent up to now is 8.2 secs Computing kpt #: 81 total cpu time spent up to now is 8.4 secs Computing kpt #: 82 total cpu time spent up to now is 8.4 secs Computing kpt #: 83 total cpu time spent up to now is 8.5 secs Computing kpt #: 84 total cpu time spent up to now is 8.5 secs Computing kpt #: 85 total cpu time spent up to now is 8.6 secs Computing kpt #: 86 total cpu time spent up to now is 8.8 secs Computing kpt #: 87 total cpu time spent up to now is 8.9 secs Computing kpt #: 88 total cpu time spent up to now is 9.0 secs Computing kpt #: 89 total cpu time spent up to now is 9.1 secs Computing kpt #: 90 total cpu time spent up to now is 9.1 secs Computing kpt #: 91 total cpu time spent up to now is 9.2 secs Computing kpt #: 92 total cpu time spent up to now is 9.3 secs Computing kpt #: 93 total cpu time spent up to now is 9.4 secs Computing kpt #: 94 total cpu time spent up to now is 9.5 secs Computing kpt #: 95 total cpu time spent up to now is 9.6 secs Computing kpt #: 96 total cpu time spent up to now is 9.6 secs Computing kpt #: 97 total cpu time spent up to now is 9.7 secs Computing kpt #: 98 total cpu time spent up to now is 9.8 secs Computing kpt #: 99 total cpu time spent up to now is 9.9 secs Computing kpt #: 100 total cpu time spent up to now is 10.0 secs Computing kpt #: 101 total cpu time spent up to now is 10.1 secs Computing kpt #: 102 total cpu time spent up to now is 10.1 secs Computing kpt #: 103 total cpu time spent up to now is 10.2 secs Computing kpt #: 104 total cpu time spent up to now is 10.3 secs Computing kpt #: 105 total cpu time spent up to now is 10.4 secs Computing kpt #: 106 total cpu time spent up to now is 10.5 secs Computing kpt #: 107 total cpu time spent up to now is 10.6 secs Computing kpt #: 108 total cpu time spent up to now is 10.7 secs Computing kpt #: 109 total cpu time spent up to now is 10.8 secs Computing kpt #: 110 total cpu time spent up to now is 10.9 secs Computing kpt #: 111 total cpu time spent up to now is 11.0 secs Computing kpt #: 112 total cpu time spent up to now is 11.1 secs Computing kpt #: 113 total cpu time spent up to now is 11.2 secs Computing kpt #: 114 total cpu time spent up to now is 11.3 secs Computing kpt #: 115 total cpu time spent up to now is 11.4 secs Computing kpt #: 116 total cpu time spent up to now is 11.5 secs Computing kpt #: 117 total cpu time spent up to now is 11.7 secs Computing kpt #: 118 total cpu time spent up to now is 11.8 secs Computing kpt #: 119 total cpu time spent up to now is 11.9 secs Computing kpt #: 120 total cpu time spent up to now is 12.0 secs Computing kpt #: 121 total cpu time spent up to now is 12.1 secs Computing kpt #: 122 total cpu time spent up to now is 12.3 secs Computing kpt #: 123 total cpu time spent up to now is 12.4 secs Computing kpt #: 124 total cpu time spent up to now is 12.5 secs Computing kpt #: 125 total cpu time spent up to now is 12.6 secs Computing kpt #: 126 total cpu time spent up to now is 12.7 secs Computing kpt #: 127 total cpu time spent up to now is 12.8 secs Computing kpt #: 128 total cpu time spent up to now is 12.9 secs Computing kpt #: 129 total cpu time spent up to now is 13.0 secs Computing kpt #: 130 total cpu time spent up to now is 13.1 secs Computing kpt #: 131 total cpu time spent up to now is 13.2 secs Computing kpt #: 132 total cpu time spent up to now is 13.3 secs Computing kpt #: 133 total cpu time spent up to now is 13.4 secs Computing kpt #: 134 total cpu time spent up to now is 13.4 secs Computing kpt #: 135 total cpu time spent up to now is 13.6 secs Computing kpt #: 136 total cpu time spent up to now is 13.7 secs Computing kpt #: 137 total cpu time spent up to now is 13.8 secs Computing kpt #: 138 total cpu time spent up to now is 13.8 secs Computing kpt #: 139 total cpu time spent up to now is 13.9 secs Computing kpt #: 140 total cpu time spent up to now is 14.0 secs Computing kpt #: 141 total cpu time spent up to now is 14.1 secs Computing kpt #: 142 total cpu time spent up to now is 14.2 secs Computing kpt #: 143 total cpu time spent up to now is 14.3 secs Computing kpt #: 144 total cpu time spent up to now is 14.3 secs Computing kpt #: 145 total cpu time spent up to now is 14.4 secs Computing kpt #: 146 total cpu time spent up to now is 14.5 secs Computing kpt #: 147 total cpu time spent up to now is 14.6 secs Computing kpt #: 148 total cpu time spent up to now is 14.7 secs Computing kpt #: 149 total cpu time spent up to now is 14.8 secs Computing kpt #: 150 total cpu time spent up to now is 14.9 secs Computing kpt #: 151 total cpu time spent up to now is 14.9 secs Computing kpt #: 152 total cpu time spent up to now is 15.0 secs Computing kpt #: 153 total cpu time spent up to now is 15.1 secs Computing kpt #: 154 total cpu time spent up to now is 15.2 secs Computing kpt #: 155 total cpu time spent up to now is 15.3 secs Computing kpt #: 156 total cpu time spent up to now is 15.3 secs Computing kpt #: 157 total cpu time spent up to now is 15.4 secs Computing kpt #: 158 total cpu time spent up to now is 15.5 secs Computing kpt #: 159 total cpu time spent up to now is 15.6 secs Computing kpt #: 160 total cpu time spent up to now is 15.7 secs Computing kpt #: 161 total cpu time spent up to now is 15.8 secs Computing kpt #: 162 total cpu time spent up to now is 15.9 secs Computing kpt #: 163 total cpu time spent up to now is 16.0 secs Computing kpt #: 164 total cpu time spent up to now is 16.1 secs Computing kpt #: 165 total cpu time spent up to now is 16.2 secs Computing kpt #: 166 total cpu time spent up to now is 16.3 secs Computing kpt #: 167 total cpu time spent up to now is 16.4 secs Computing kpt #: 168 total cpu time spent up to now is 16.5 secs Computing kpt #: 169 total cpu time spent up to now is 16.6 secs Computing kpt #: 170 total cpu time spent up to now is 16.7 secs Computing kpt #: 171 total cpu time spent up to now is 16.8 secs Computing kpt #: 172 total cpu time spent up to now is 16.9 secs Computing kpt #: 173 total cpu time spent up to now is 17.0 secs Computing kpt #: 174 total cpu time spent up to now is 17.1 secs Computing kpt #: 175 total cpu time spent up to now is 17.2 secs Computing kpt #: 176 total cpu time spent up to now is 17.3 secs Computing kpt #: 177 total cpu time spent up to now is 17.4 secs Computing kpt #: 178 total cpu time spent up to now is 17.5 secs Computing kpt #: 179 total cpu time spent up to now is 17.6 secs Computing kpt #: 180 total cpu time spent up to now is 17.7 secs Computing kpt #: 181 total cpu time spent up to now is 17.8 secs Computing kpt #: 182 total cpu time spent up to now is 17.9 secs Computing kpt #: 183 total cpu time spent up to now is 18.0 secs Computing kpt #: 184 total cpu time spent up to now is 18.1 secs Computing kpt #: 185 total cpu time spent up to now is 18.2 secs Computing kpt #: 186 total cpu time spent up to now is 18.3 secs Computing kpt #: 187 total cpu time spent up to now is 18.5 secs Computing kpt #: 188 total cpu time spent up to now is 18.6 secs Computing kpt #: 189 total cpu time spent up to now is 18.7 secs Computing kpt #: 190 total cpu time spent up to now is 18.9 secs Computing kpt #: 191 total cpu time spent up to now is 19.0 secs Computing kpt #: 192 total cpu time spent up to now is 19.1 secs Computing kpt #: 193 total cpu time spent up to now is 19.3 secs Computing kpt #: 194 total cpu time spent up to now is 19.5 secs Computing kpt #: 195 total cpu time spent up to now is 19.8 secs Computing kpt #: 196 total cpu time spent up to now is 20.0 secs Computing kpt #: 197 total cpu time spent up to now is 20.1 secs Computing kpt #: 198 total cpu time spent up to now is 20.3 secs Computing kpt #: 199 total cpu time spent up to now is 20.4 secs Computing kpt #: 200 total cpu time spent up to now is 20.6 secs Computing kpt #: 201 total cpu time spent up to now is 20.7 secs Computing kpt #: 202 total cpu time spent up to now is 20.8 secs Computing kpt #: 203 total cpu time spent up to now is 20.9 secs Computing kpt #: 204 total cpu time spent up to now is 21.0 secs Computing kpt #: 205 total cpu time spent up to now is 21.2 secs Computing kpt #: 206 total cpu time spent up to now is 21.4 secs Computing kpt #: 207 total cpu time spent up to now is 21.6 secs Computing kpt #: 208 total cpu time spent up to now is 21.7 secs Computing kpt #: 209 total cpu time spent up to now is 21.9 secs Computing kpt #: 210 total cpu time spent up to now is 22.0 secs Computing kpt #: 211 total cpu time spent up to now is 22.2 secs Computing kpt #: 212 total cpu time spent up to now is 22.3 secs Computing kpt #: 213 total cpu time spent up to now is 22.5 secs Computing kpt #: 214 total cpu time spent up to now is 22.6 secs Computing kpt #: 215 total cpu time spent up to now is 22.7 secs Computing kpt #: 216 total cpu time spent up to now is 22.9 secs Computing kpt #: 217 total cpu time spent up to now is 23.0 secs Computing kpt #: 218 total cpu time spent up to now is 23.1 secs Computing kpt #: 219 total cpu time spent up to now is 23.2 secs Computing kpt #: 220 total cpu time spent up to now is 23.4 secs Computing kpt #: 221 total cpu time spent up to now is 23.5 secs Computing kpt #: 222 total cpu time spent up to now is 23.7 secs Computing kpt #: 223 total cpu time spent up to now is 23.8 secs Computing kpt #: 224 total cpu time spent up to now is 23.9 secs Computing kpt #: 225 total cpu time spent up to now is 24.0 secs Computing kpt #: 226 total cpu time spent up to now is 24.2 secs Computing kpt #: 227 total cpu time spent up to now is 24.3 secs Computing kpt #: 228 total cpu time spent up to now is 24.5 secs Computing kpt #: 229 total cpu time spent up to now is 24.7 secs Computing kpt #: 230 total cpu time spent up to now is 24.8 secs Computing kpt #: 231 total cpu time spent up to now is 25.0 secs Computing kpt #: 232 total cpu time spent up to now is 25.2 secs Computing kpt #: 233 total cpu time spent up to now is 25.3 secs Computing kpt #: 234 total cpu time spent up to now is 25.5 secs Computing kpt #: 235 total cpu time spent up to now is 25.7 secs Computing kpt #: 236 total cpu time spent up to now is 25.8 secs Computing kpt #: 237 total cpu time spent up to now is 25.9 secs Computing kpt #: 238 total cpu time spent up to now is 26.1 secs Computing kpt #: 239 total cpu time spent up to now is 26.2 secs Computing kpt #: 240 total cpu time spent up to now is 26.4 secs Computing kpt #: 241 total cpu time spent up to now is 26.5 secs Computing kpt #: 242 total cpu time spent up to now is 26.6 secs Computing kpt #: 243 total cpu time spent up to now is 26.7 secs Computing kpt #: 244 total cpu time spent up to now is 26.9 secs Computing kpt #: 245 total cpu time spent up to now is 27.0 secs Computing kpt #: 246 total cpu time spent up to now is 27.1 secs Computing kpt #: 247 total cpu time spent up to now is 27.2 secs Computing kpt #: 248 total cpu time spent up to now is 27.3 secs Computing kpt #: 249 total cpu time spent up to now is 27.5 secs Computing kpt #: 250 total cpu time spent up to now is 27.6 secs Computing kpt #: 251 total cpu time spent up to now is 27.7 secs Computing kpt #: 252 total cpu time spent up to now is 27.8 secs Computing kpt #: 253 total cpu time spent up to now is 27.9 secs Computing kpt #: 254 total cpu time spent up to now is 28.1 secs Computing kpt #: 255 total cpu time spent up to now is 28.2 secs Computing kpt #: 256 total cpu time spent up to now is 28.3 secs Computing kpt #: 257 total cpu time spent up to now is 28.4 secs Computing kpt #: 258 total cpu time spent up to now is 28.7 secs Computing kpt #: 259 total cpu time spent up to now is 28.8 secs Computing kpt #: 260 total cpu time spent up to now is 29.0 secs Computing kpt #: 261 total cpu time spent up to now is 29.1 secs Computing kpt #: 262 total cpu time spent up to now is 29.3 secs Computing kpt #: 263 total cpu time spent up to now is 29.5 secs Computing kpt #: 264 total cpu time spent up to now is 29.6 secs Computing kpt #: 265 total cpu time spent up to now is 29.8 secs Computing kpt #: 266 total cpu time spent up to now is 30.0 secs Computing kpt #: 267 total cpu time spent up to now is 30.1 secs Computing kpt #: 268 total cpu time spent up to now is 30.3 secs Computing kpt #: 269 total cpu time spent up to now is 30.4 secs Computing kpt #: 270 total cpu time spent up to now is 30.5 secs Computing kpt #: 271 total cpu time spent up to now is 30.6 secs Computing kpt #: 272 total cpu time spent up to now is 30.7 secs Computing kpt #: 273 total cpu time spent up to now is 30.8 secs Computing kpt #: 274 total cpu time spent up to now is 30.9 secs Computing kpt #: 275 total cpu time spent up to now is 31.0 secs Computing kpt #: 276 total cpu time spent up to now is 31.1 secs Computing kpt #: 277 total cpu time spent up to now is 31.3 secs Computing kpt #: 278 total cpu time spent up to now is 31.4 secs Computing kpt #: 279 total cpu time spent up to now is 31.5 secs Computing kpt #: 280 total cpu time spent up to now is 31.7 secs Computing kpt #: 281 total cpu time spent up to now is 31.8 secs Computing kpt #: 282 total cpu time spent up to now is 31.9 secs Computing kpt #: 283 total cpu time spent up to now is 32.1 secs Computing kpt #: 284 total cpu time spent up to now is 32.2 secs Computing kpt #: 285 total cpu time spent up to now is 32.4 secs Computing kpt #: 286 total cpu time spent up to now is 32.5 secs Computing kpt #: 287 total cpu time spent up to now is 32.6 secs Computing kpt #: 288 total cpu time spent up to now is 32.7 secs Computing kpt #: 289 total cpu time spent up to now is 32.9 secs Computing kpt #: 290 total cpu time spent up to now is 33.0 secs Computing kpt #: 291 total cpu time spent up to now is 33.1 secs Computing kpt #: 292 total cpu time spent up to now is 33.2 secs Computing kpt #: 293 total cpu time spent up to now is 33.3 secs Computing kpt #: 294 total cpu time spent up to now is 33.5 secs Computing kpt #: 295 total cpu time spent up to now is 33.6 secs Computing kpt #: 296 total cpu time spent up to now is 33.7 secs Computing kpt #: 297 total cpu time spent up to now is 33.8 secs Computing kpt #: 298 total cpu time spent up to now is 33.9 secs Computing kpt #: 299 total cpu time spent up to now is 34.1 secs Computing kpt #: 300 total cpu time spent up to now is 34.2 secs Computing kpt #: 301 total cpu time spent up to now is 34.3 secs Computing kpt #: 302 total cpu time spent up to now is 34.4 secs Computing kpt #: 303 total cpu time spent up to now is 34.6 secs Computing kpt #: 304 total cpu time spent up to now is 34.7 secs Computing kpt #: 305 total cpu time spent up to now is 34.8 secs Computing kpt #: 306 total cpu time spent up to now is 35.0 secs Computing kpt #: 307 total cpu time spent up to now is 35.1 secs Computing kpt #: 308 total cpu time spent up to now is 35.2 secs Computing kpt #: 309 total cpu time spent up to now is 35.4 secs Computing kpt #: 310 total cpu time spent up to now is 35.5 secs Computing kpt #: 311 total cpu time spent up to now is 35.7 secs Computing kpt #: 312 total cpu time spent up to now is 35.9 secs Computing kpt #: 313 total cpu time spent up to now is 36.0 secs Computing kpt #: 314 total cpu time spent up to now is 36.2 secs Computing kpt #: 315 total cpu time spent up to now is 36.3 secs Computing kpt #: 316 total cpu time spent up to now is 36.5 secs Computing kpt #: 317 total cpu time spent up to now is 36.7 secs Computing kpt #: 318 total cpu time spent up to now is 36.8 secs Computing kpt #: 319 total cpu time spent up to now is 37.0 secs Computing kpt #: 320 total cpu time spent up to now is 37.1 secs Computing kpt #: 321 total cpu time spent up to now is 37.3 secs Computing kpt #: 322 total cpu time spent up to now is 37.4 secs Computing kpt #: 323 total cpu time spent up to now is 37.6 secs Computing kpt #: 324 total cpu time spent up to now is 37.7 secs Computing kpt #: 325 total cpu time spent up to now is 37.8 secs Computing kpt #: 326 total cpu time spent up to now is 37.9 secs Computing kpt #: 327 total cpu time spent up to now is 38.0 secs Computing kpt #: 328 total cpu time spent up to now is 38.1 secs Computing kpt #: 329 total cpu time spent up to now is 38.2 secs Computing kpt #: 330 total cpu time spent up to now is 38.3 secs Computing kpt #: 331 total cpu time spent up to now is 38.4 secs Computing kpt #: 332 total cpu time spent up to now is 38.4 secs Computing kpt #: 333 total cpu time spent up to now is 38.5 secs Computing kpt #: 334 total cpu time spent up to now is 38.6 secs Computing kpt #: 335 total cpu time spent up to now is 38.7 secs Computing kpt #: 336 total cpu time spent up to now is 38.8 secs Computing kpt #: 337 total cpu time spent up to now is 38.9 secs Computing kpt #: 338 total cpu time spent up to now is 39.0 secs Computing kpt #: 339 total cpu time spent up to now is 39.1 secs Computing kpt #: 340 total cpu time spent up to now is 39.2 secs Computing kpt #: 341 total cpu time spent up to now is 39.3 secs Computing kpt #: 342 total cpu time spent up to now is 39.3 secs Computing kpt #: 343 total cpu time spent up to now is 39.4 secs Computing kpt #: 344 total cpu time spent up to now is 39.4 secs Computing kpt #: 345 total cpu time spent up to now is 39.5 secs Computing kpt #: 346 total cpu time spent up to now is 39.6 secs Computing kpt #: 347 total cpu time spent up to now is 39.7 secs Computing kpt #: 348 total cpu time spent up to now is 39.8 secs Computing kpt #: 349 total cpu time spent up to now is 39.9 secs Computing kpt #: 350 total cpu time spent up to now is 40.1 secs Computing kpt #: 351 total cpu time spent up to now is 40.2 secs Computing kpt #: 352 total cpu time spent up to now is 40.4 secs Computing kpt #: 353 total cpu time spent up to now is 40.5 secs Computing kpt #: 354 total cpu time spent up to now is 40.7 secs Computing kpt #: 355 total cpu time spent up to now is 40.8 secs Computing kpt #: 356 total cpu time spent up to now is 40.9 secs Computing kpt #: 357 total cpu time spent up to now is 41.1 secs Computing kpt #: 358 total cpu time spent up to now is 41.2 secs Computing kpt #: 359 total cpu time spent up to now is 41.3 secs Computing kpt #: 360 total cpu time spent up to now is 41.5 secs Computing kpt #: 361 total cpu time spent up to now is 41.6 secs Computing kpt #: 362 total cpu time spent up to now is 41.8 secs Computing kpt #: 363 total cpu time spent up to now is 41.9 secs Computing kpt #: 364 total cpu time spent up to now is 42.0 secs Computing kpt #: 365 total cpu time spent up to now is 42.1 secs Computing kpt #: 366 total cpu time spent up to now is 42.2 secs Computing kpt #: 367 total cpu time spent up to now is 42.3 secs Computing kpt #: 368 total cpu time spent up to now is 42.4 secs Computing kpt #: 369 total cpu time spent up to now is 42.5 secs Computing kpt #: 370 total cpu time spent up to now is 42.6 secs Computing kpt #: 371 total cpu time spent up to now is 42.7 secs Computing kpt #: 372 total cpu time spent up to now is 42.8 secs Computing kpt #: 373 total cpu time spent up to now is 42.9 secs Computing kpt #: 374 total cpu time spent up to now is 43.0 secs Computing kpt #: 375 total cpu time spent up to now is 43.1 secs Computing kpt #: 376 total cpu time spent up to now is 43.2 secs Computing kpt #: 377 total cpu time spent up to now is 43.3 secs Computing kpt #: 378 total cpu time spent up to now is 43.4 secs Computing kpt #: 379 total cpu time spent up to now is 43.5 secs Computing kpt #: 380 total cpu time spent up to now is 43.5 secs Computing kpt #: 381 total cpu time spent up to now is 43.7 secs Computing kpt #: 382 total cpu time spent up to now is 43.8 secs Computing kpt #: 383 total cpu time spent up to now is 43.9 secs Computing kpt #: 384 total cpu time spent up to now is 43.9 secs Computing kpt #: 385 total cpu time spent up to now is 44.0 secs Computing kpt #: 386 total cpu time spent up to now is 44.1 secs Computing kpt #: 387 total cpu time spent up to now is 44.2 secs ethr = 8.33E-08, avg # of iterations = 25.7 total cpu time spent up to now is 44.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 935 PWs) bands (ev): 1.2407 1.2407 1.4347 1.4347 1.4347 1.4347 3.0337 3.0337 3.4866 3.4866 3.4866 3.4866 20.4633 20.4633 23.3905 23.3905 23.7595 23.7595 23.7595 23.7595 k = 0.0061-0.0043 0.0075 ( 935 PWs) bands (ev): 1.2425 1.2425 1.4348 1.4348 1.4349 1.4349 3.0339 3.0339 3.4864 3.4864 3.4868 3.4868 20.4562 20.4562 23.3806 23.3806 23.3897 23.3897 23.3901 23.3901 k = 0.0122-0.0086 0.0149 ( 935 PWs) bands (ev): 1.2476 1.2476 1.4351 1.4351 1.4352 1.4352 3.0345 3.0345 3.4857 3.4857 3.4872 3.4872 20.4348 20.4348 23.3514 23.3514 23.3873 23.3873 23.3879 23.3879 k = 0.0183-0.0129 0.0224 ( 935 PWs) bands (ev): 1.2563 1.2563 1.4356 1.4356 1.4358 1.4358 3.0355 3.0355 3.4845 3.4845 3.4879 3.4879 20.3993 20.3993 23.3040 23.3040 23.3803 23.3803 23.3812 23.3812 k = 0.0244-0.0172 0.0299 ( 935 PWs) bands (ev): 1.2683 1.2683 1.4363 1.4363 1.4366 1.4366 3.0369 3.0369 3.4828 3.4828 3.4889 3.4889 20.3500 20.3500 23.2404 23.2404 23.3596 23.3596 23.3597 23.3597 k = 0.0305-0.0216 0.0373 ( 939 PWs) bands (ev): 1.2837 1.2837 1.4372 1.4372 1.4378 1.4378 3.0387 3.0387 3.4807 3.4807 3.4902 3.4902 20.2872 20.2872 23.1625 23.1625 23.2727 23.2727 23.3149 23.3149 k = 0.0366-0.0259 0.0448 ( 939 PWs) bands (ev): 1.3023 1.3023 1.4383 1.4383 1.4394 1.4394 3.0409 3.0409 3.4781 3.4781 3.4917 3.4917 20.2113 20.2113 23.0727 23.0727 23.1211 23.1211 23.2402 23.2402 k = 0.0427-0.0302 0.0523 ( 939 PWs) bands (ev): 1.3239 1.3239 1.4396 1.4396 1.4416 1.4416 3.0436 3.0436 3.4751 3.4751 3.4936 3.4936 20.1230 20.1230 22.9444 22.9444 22.9728 22.9728 23.1392 23.1392 k = 0.0488-0.0345 0.0597 ( 939 PWs) bands (ev): 1.3482 1.3482 1.4410 1.4410 1.4449 1.4449 3.0466 3.0466 3.4716 3.4716 3.4958 3.4958 20.0230 20.0230 22.7541 22.7541 22.8647 22.8647 23.0187 23.0187 k = 0.0549-0.0388 0.0672 ( 931 PWs) bands (ev): 1.3739 1.3739 1.4426 1.4426 1.4502 1.4502 3.0501 3.0501 3.4678 3.4678 3.4983 3.4983 19.9122 19.9122 22.5547 22.5547 22.7496 22.7496 22.8847 22.8847 k = 0.0610-0.0431 0.0747 ( 935 PWs) bands (ev): 1.3986 1.3986 1.4444 1.4444 1.4601 1.4601 3.0540 3.0540 3.4635 3.4635 3.5011 3.5011 19.7914 19.7914 22.3491 22.3491 22.6278 22.6278 22.7415 22.7415 k = 0.0671-0.0474 0.0821 ( 935 PWs) bands (ev): 1.4171 1.4171 1.4463 1.4463 1.4797 1.4797 3.0583 3.0583 3.4588 3.4588 3.5042 3.5042 19.6617 19.6617 22.1391 22.1391 22.4981 22.4981 22.5939 22.5939 k = 0.0732-0.0517 0.0896 ( 935 PWs) bands (ev): 1.4278 1.4278 1.4484 1.4484 1.5107 1.5107 3.0630 3.0630 3.4538 3.4538 3.5076 3.5076 19.5240 19.5240 21.9264 21.9264 22.3573 22.3573 22.4484 22.4484 k = 0.0793-0.0561 0.0971 ( 935 PWs) bands (ev): 1.4340 1.4340 1.4506 1.4506 1.5496 1.5496 3.0682 3.0682 3.4485 3.4485 3.5115 3.5115 19.3793 19.3793 21.7120 21.7120 22.2023 22.2023 22.3098 22.3098 k = 0.0854-0.0604 0.1046 ( 927 PWs) bands (ev): 1.4383 1.4383 1.4529 1.4529 1.5938 1.5938 3.0738 3.0738 3.4428 3.4428 3.5157 3.5157 19.2286 19.2286 21.4967 21.4967 22.0358 22.0358 22.1775 22.1775 k = 0.0915-0.0647 0.1120 ( 927 PWs) bands (ev): 1.4418 1.4418 1.4554 1.4554 1.6421 1.6421 3.0798 3.0798 3.4369 3.4369 3.5204 3.5204 19.0729 19.0729 21.2812 21.2812 21.8617 21.8617 22.0489 22.0489 k = 0.0976-0.0690 0.1195 ( 927 PWs) bands (ev): 1.4450 1.4450 1.4579 1.4579 1.6939 1.6939 3.0862 3.0862 3.4307 3.4307 3.5255 3.5255 18.9130 18.9130 21.0660 21.0660 21.6826 21.6826 21.9225 21.9225 k = 0.1037-0.0733 0.1270 ( 927 PWs) bands (ev): 1.4480 1.4480 1.4605 1.4605 1.7491 1.7491 3.0931 3.0931 3.4243 3.4243 3.5312 3.5312 18.7497 18.7497 20.8515 20.8515 21.5001 21.5001 21.7980 21.7980 k = 0.1098-0.0776 0.1344 ( 927 PWs) bands (ev): 1.4511 1.4511 1.4632 1.4632 1.8073 1.8073 3.1004 3.1004 3.4177 3.4177 3.5375 3.5375 18.5838 18.5838 20.6380 20.6380 21.3151 21.3151 21.6751 21.6751 k = 0.1159-0.0819 0.1419 ( 927 PWs) bands (ev): 1.4541 1.4541 1.4660 1.4660 1.8684 1.8684 3.1082 3.1082 3.4110 3.4110 3.5444 3.5444 18.4161 18.4161 20.4257 20.4257 21.1282 21.1282 21.5539 21.5539 k = 0.1220-0.0862 0.1494 ( 919 PWs) bands (ev): 1.4572 1.4572 1.4688 1.4688 1.9322 1.9322 3.1164 3.1164 3.4042 3.4042 3.5522 3.5522 18.2471 18.2471 20.2149 20.2149 20.9401 20.9401 21.4346 21.4346 k = 0.1280-0.0905 0.1568 ( 919 PWs) bands (ev): 1.4604 1.4604 1.4716 1.4716 1.9986 1.9986 3.1249 3.1249 3.3973 3.3973 3.5609 3.5609 18.0775 18.0775 20.0058 20.0058 20.7510 20.7510 21.3171 21.3171 k = 0.1341-0.0949 0.1643 ( 919 PWs) bands (ev): 1.4637 1.4637 1.4744 1.4744 2.0672 2.0672 3.1339 3.1339 3.3905 3.3905 3.5708 3.5708 17.9077 17.9077 19.7983 19.7983 20.5614 20.5614 21.2017 21.2017 k = 0.1402-0.0992 0.1718 ( 915 PWs) bands (ev): 1.4671 1.4671 1.4772 1.4772 2.1378 2.1378 3.1432 3.1432 3.3836 3.3836 3.5820 3.5820 17.7383 17.7383 19.5928 19.5928 20.3715 20.3715 21.0884 21.0884 k = 0.1463-0.1035 0.1792 ( 915 PWs) bands (ev): 1.4706 1.4706 1.4800 1.4800 2.2101 2.2101 3.1528 3.1528 3.3770 3.3770 3.5948 3.5948 17.5696 17.5696 19.3893 19.3893 20.1815 20.1815 20.9773 20.9773 k = 0.1524-0.1078 0.1867 ( 907 PWs) bands (ev): 1.4741 1.4741 1.4827 1.4827 2.2837 2.2837 3.1627 3.1627 3.3705 3.3705 3.6095 3.6095 17.4021 17.4021 19.1879 19.1879 19.9917 19.9917 20.8685 20.8685 k = 0.1585-0.1121 0.1942 ( 907 PWs) bands (ev): 1.4778 1.4778 1.4854 1.4854 2.3582 2.3582 3.1729 3.1729 3.3644 3.3644 3.6267 3.6267 17.2361 17.2361 18.9886 18.9886 19.8023 19.8023 20.7620 20.7620 k = 0.1646-0.1164 0.2016 ( 899 PWs) bands (ev): 1.4815 1.4815 1.4880 1.4880 2.4330 2.4330 3.1832 3.1832 3.3588 3.3588 3.6468 3.6468 17.0718 17.0718 18.7916 18.7916 19.6136 19.6136 20.6579 20.6579 k = 0.1707-0.1207 0.2091 ( 899 PWs) bands (ev): 1.4853 1.4853 1.4904 1.4904 2.5073 2.5073 3.1934 3.1934 3.3537 3.3537 3.6705 3.6705 16.9096 16.9096 18.5969 18.5969 19.4254 19.4254 20.5561 20.5561 k = 0.1768-0.1250 0.2166 ( 907 PWs) bands (ev): 1.4891 1.4891 1.4928 1.4928 2.5805 2.5805 3.2035 3.2035 3.3495 3.3495 3.6984 3.6984 16.7495 16.7495 18.4045 18.4045 19.2381 19.2381 20.4568 20.4568 k = 0.1829-0.1293 0.2240 ( 907 PWs) bands (ev): 1.4929 1.4929 1.4950 1.4950 2.6516 2.6516 3.2133 3.2133 3.3463 3.3463 3.7316 3.7316 16.5919 16.5919 18.2147 18.2147 19.0518 19.0518 20.3598 20.3598 k = 0.1890-0.1337 0.2315 ( 907 PWs) bands (ev): 1.4968 1.4968 1.4970 1.4970 2.7197 2.7197 3.2222 3.2222 3.3446 3.3446 3.7708 3.7708 16.4369 16.4369 18.0275 18.0275 18.8666 18.8666 20.2654 20.2654 k = 0.1951-0.1380 0.2390 ( 907 PWs) bands (ev): 1.4989 1.4989 1.5006 1.5006 2.7837 2.7837 3.2302 3.2302 3.3447 3.3447 3.8171 3.8171 16.2845 16.2845 17.8430 17.8430 18.6827 18.6827 20.1734 20.1734 k = 0.2012-0.1423 0.2464 ( 907 PWs) bands (ev): 1.5005 1.5005 1.5044 1.5044 2.8429 2.8429 3.2366 3.2366 3.3471 3.3471 3.8714 3.8714 16.1350 16.1350 17.6613 17.6613 18.5002 18.5002 20.0838 20.0838 k = 0.2073-0.1466 0.2539 ( 915 PWs) bands (ev): 1.5020 1.5020 1.5082 1.5082 2.8965 2.8965 3.2414 3.2414 3.3519 3.3519 3.9342 3.9342 15.9882 15.9882 17.4823 17.4823 18.3189 18.3189 19.9966 19.9966 k = 0.2134-0.1509 0.2614 ( 911 PWs) bands (ev): 1.5032 1.5032 1.5118 1.5118 2.9441 2.9441 3.2445 3.2445 3.3592 3.3592 4.0060 4.0060 15.8444 15.8444 17.3065 17.3065 18.1394 18.1394 19.9119 19.9119 k = 0.2195-0.1552 0.2688 ( 912 PWs) bands (ev): 1.5041 1.5041 1.5154 1.5154 2.9856 2.9856 3.2462 3.2462 3.3689 3.3689 4.0868 4.0868 15.7034 15.7034 17.1338 17.1338 17.9616 17.9616 19.8296 19.8296 k = 0.2256-0.1595 0.2763 ( 912 PWs) bands (ev): 1.5048 1.5048 1.5188 1.5188 3.0213 3.0213 3.2467 3.2467 3.3806 3.3806 4.1764 4.1764 15.5654 15.5654 16.9643 16.9643 17.7854 17.7854 19.7498 19.7498 k = 0.2317-0.1638 0.2838 ( 912 PWs) bands (ev): 1.5051 1.5051 1.5220 1.5220 3.0517 3.0517 3.2464 3.2464 3.3939 3.3939 4.2744 4.2744 15.4301 15.4301 16.7982 16.7982 17.6112 17.6112 19.6723 19.6723 k = 0.2378-0.1682 0.2913 ( 912 PWs) bands (ev): 1.5052 1.5052 1.5250 1.5250 3.0773 3.0773 3.2457 3.2457 3.4086 3.4086 4.3801 4.3801 15.2976 15.2976 16.6357 16.6357 17.4388 17.4388 19.5972 19.5972 k = 0.2439-0.1725 0.2987 ( 912 PWs) bands (ev): 1.5050 1.5050 1.5278 1.5278 3.0987 3.0987 3.2449 3.2449 3.4243 3.4243 4.4928 4.4928 15.1678 15.1678 16.4768 16.4768 17.2685 17.2685 19.5245 19.5245 k = 0.2500-0.1768 0.3062 ( 920 PWs) bands (ev): 1.5045 1.5045 1.5302 1.5302 3.1167 3.1167 3.2441 3.2441 3.4409 3.4409 4.6119 4.6119 15.0405 15.0405 16.3217 16.3217 17.1002 17.1002 19.4538 19.4538 k = 0.2561-0.1811 0.3137 ( 908 PWs) bands (ev): 1.5036 1.5036 1.5324 1.5324 3.1318 3.1318 3.2434 3.2434 3.4582 3.4582 4.7369 4.7369 14.9157 14.9157 16.1708 16.1708 16.9343 16.9343 19.3858 19.3858 k = 0.2622-0.1854 0.3211 ( 908 PWs) bands (ev): 1.5024 1.5024 1.5341 1.5341 3.1445 3.1445 3.2430 3.2430 3.4762 3.4762 4.8671 4.8671 14.7931 14.7931 16.0240 16.0240 16.7706 16.7706 19.3200 19.3200 k = 0.2683-0.1897 0.3286 ( 908 PWs) bands (ev): 1.5009 1.5009 1.5355 1.5355 3.1552 3.1552 3.2430 3.2430 3.4947 3.4947 5.0022 5.0022 14.6727 14.6727 15.8816 15.8816 16.6092 16.6092 19.2563 19.2563 k = 0.2744-0.1940 0.3361 ( 908 PWs) bands (ev): 1.4991 1.4991 1.5365 1.5365 3.1645 3.1645 3.2433 3.2433 3.5138 3.5138 5.1418 5.1418 14.5542 14.5542 15.7436 15.7436 16.4504 16.4504 19.1949 19.1949 k = 0.2805-0.1983 0.3435 ( 908 PWs) bands (ev): 1.4969 1.4969 1.5370 1.5370 3.1725 3.1725 3.2441 3.2441 3.5332 3.5332 5.2854 5.2854 14.4376 14.4376 15.6104 15.6104 16.2940 16.2940 19.1356 19.1356 k = 0.2866-0.2026 0.3510 ( 912 PWs) bands (ev): 1.4944 1.4944 1.5370 1.5370 3.1796 3.1796 3.2453 3.2453 3.5530 3.5530 5.4329 5.4329 14.3225 14.3225 15.4819 15.4819 16.1403 16.1403 19.0785 19.0785 k = 0.2927-0.2070 0.3585 ( 912 PWs) bands (ev): 1.4917 1.4917 1.5365 1.5365 3.1860 3.1860 3.2470 3.2470 3.5731 3.5731 5.5839 5.5839 14.2090 14.2090 15.3584 15.3584 15.9893 15.9893 19.0234 19.0234 k = 0.2988-0.2113 0.3659 ( 912 PWs) bands (ev): 1.4886 1.4886 1.5355 1.5355 3.1919 3.1919 3.2491 3.2491 3.5934 3.5934 5.7382 5.7382 14.0969 14.0969 15.2398 15.2398 15.8411 15.8411 18.9705 18.9705 k = 0.3049-0.2156 0.3734 ( 912 PWs) bands (ev): 1.4852 1.4852 1.5339 1.5339 3.1975 3.1975 3.2517 3.2517 3.6140 3.6140 5.8956 5.8956 13.9860 13.9860 15.1263 15.1263 15.6958 15.6958 18.9195 18.9195 k = 0.3110-0.2199 0.3809 ( 908 PWs) bands (ev): 1.4815 1.4815 1.5317 1.5317 3.2029 3.2029 3.2548 3.2548 3.6348 3.6348 6.0559 6.0559 13.8764 13.8764 15.0178 15.0178 15.5536 15.5536 18.8707 18.8707 k = 0.3171-0.2242 0.3883 ( 908 PWs) bands (ev): 1.4776 1.4776 1.5290 1.5290 3.2083 3.2083 3.2583 3.2583 3.6558 3.6558 6.2190 6.2190 13.7679 13.7679 14.9143 14.9143 15.4143 15.4143 18.8238 18.8238 k = 0.3232-0.2285 0.3958 ( 908 PWs) bands (ev): 1.4735 1.4735 1.5257 1.5257 3.2137 3.2137 3.2622 3.2622 3.6768 3.6768 6.3845 6.3845 13.6607 13.6607 14.8157 14.8157 15.2783 15.2783 18.7787 18.7787 k = 0.3293-0.2328 0.4033 ( 916 PWs) bands (ev): 1.4692 1.4692 1.5219 1.5219 3.2192 3.2192 3.2664 3.2664 3.6980 3.6980 6.5525 6.5525 13.5547 13.5547 14.7217 14.7217 15.1455 15.1455 18.7355 18.7355 k = 0.3354-0.2371 0.4107 ( 916 PWs) bands (ev): 1.4646 1.4646 1.5175 1.5175 3.2250 3.2250 3.2710 3.2710 3.7191 3.7191 6.7226 6.7226 13.4501 13.4501 14.6323 14.6323 15.0161 15.0161 18.6943 18.6943 k = 0.3415-0.2415 0.4182 ( 916 PWs) bands (ev): 1.4599 1.4599 1.5126 1.5126 3.2310 3.2310 3.2760 3.2760 3.7402 3.7402 6.8948 6.8948 13.3470 13.3470 14.5471 14.5471 14.8901 14.8901 18.6548 18.6548 k = 0.3476-0.2458 0.4257 ( 904 PWs) bands (ev): 1.4551 1.4551 1.5071 1.5071 3.2372 3.2372 3.2812 3.2812 3.7612 3.7612 7.0689 7.0689 13.2455 13.2455 14.4661 14.4661 14.7678 14.7678 18.6173 18.6173 k = 0.3537-0.2501 0.4331 ( 896 PWs) bands (ev): 1.4502 1.4502 1.5013 1.5013 3.2438 3.2438 3.2866 3.2866 3.7821 3.7821 7.2445 7.2445 13.1458 13.1458 14.3887 14.3887 14.6490 14.6490 18.5819 18.5819 k = 0.3598-0.2544 0.4406 ( 896 PWs) bands (ev): 1.4452 1.4452 1.4950 1.4950 3.2506 3.2506 3.2923 3.2923 3.8028 3.8028 7.4217 7.4217 13.0479 13.0479 14.3148 14.3148 14.5341 14.5341 18.5477 18.5477 k = 0.3659-0.2587 0.4481 ( 896 PWs) bands (ev): 1.4401 1.4401 1.4883 1.4883 3.2578 3.2578 3.2981 3.2981 3.8233 3.8233 7.6002 7.6002 12.9521 12.9521 14.2439 14.2439 14.4229 14.4229 18.5153 18.5153 k = 0.3720-0.2630 0.4555 ( 896 PWs) bands (ev): 1.4350 1.4350 1.4813 1.4813 3.2652 3.2652 3.3040 3.3040 3.8435 3.8435 7.7797 7.7797 12.8586 12.8586 14.1759 14.1759 14.3158 14.3158 18.4845 18.4845 k = 0.3780-0.2673 0.4630 ( 896 PWs) bands (ev): 1.4299 1.4299 1.4741 1.4741 3.2728 3.2728 3.3101 3.3101 3.8633 3.8633 7.9600 7.9600 12.7674 12.7674 14.1103 14.1103 14.2127 14.2127 18.4554 18.4554 k = 0.3841-0.2716 0.4705 ( 896 PWs) bands (ev): 1.4249 1.4249 1.4666 1.4666 3.2806 3.2806 3.3161 3.3161 3.8828 3.8828 8.1409 8.1409 12.6787 12.6787 14.0468 14.0468 14.1138 14.1138 18.4279 18.4279 k = 0.3902-0.2759 0.4779 ( 896 PWs) bands (ev): 1.4199 1.4199 1.4590 1.4590 3.2886 3.2886 3.3221 3.3221 3.9017 3.9017 8.3221 8.3221 12.5926 12.5926 13.9851 13.9851 14.0192 14.0192 18.4020 18.4020 k = 0.3963-0.2803 0.4854 ( 896 PWs) bands (ev): 1.4150 1.4150 1.4513 1.4513 3.2967 3.2967 3.3281 3.3281 3.9202 3.9202 8.5033 8.5033 12.5093 12.5093 13.9248 13.9248 13.9290 13.9290 18.3776 18.3776 k = 0.4024-0.2846 0.4929 ( 896 PWs) bands (ev): 1.4103 1.4103 1.4436 1.4436 3.3048 3.3048 3.3340 3.3340 3.9380 3.9380 8.6841 8.6841 12.4287 12.4287 13.8432 13.8432 13.8657 13.8657 18.3548 18.3548 k = 0.4085-0.2889 0.5004 ( 896 PWs) bands (ev): 1.4056 1.4056 1.4360 1.4360 3.3130 3.3130 3.3397 3.3397 3.9552 3.9552 8.8642 8.8642 12.3509 12.3509 13.7620 13.7620 13.8075 13.8075 18.3334 18.3334 k = 0.4146-0.2932 0.5078 ( 888 PWs) bands (ev): 1.4012 1.4012 1.4285 1.4285 3.3210 3.3210 3.3452 3.3452 3.9717 3.9717 9.0431 9.0431 12.2759 12.2759 13.6855 13.6855 13.7500 13.7500 18.3137 18.3137 k = 0.4207-0.2975 0.5153 ( 888 PWs) bands (ev): 1.3969 1.3969 1.4212 1.4212 3.3289 3.3289 3.3506 3.3506 3.9874 3.9874 9.2205 9.2205 12.2036 12.2036 13.6138 13.6138 13.6929 13.6929 18.2953 18.2953 k = 0.4268-0.3018 0.5228 ( 888 PWs) bands (ev): 1.3929 1.3929 1.4141 1.4141 3.3365 3.3365 3.3557 3.3557 4.0022 4.0022 9.3956 9.3956 12.1340 12.1340 13.5470 13.5470 13.6363 13.6363 18.2784 18.2784 k = 0.4329-0.3061 0.5302 ( 888 PWs) bands (ev): 1.3891 1.3891 1.4074 1.4074 3.3438 3.3438 3.3605 3.3605 4.0161 4.0161 9.5680 9.5680 12.0669 12.0669 13.4852 13.4852 13.5800 13.5800 18.2629 18.2629 k = 0.4390-0.3104 0.5377 ( 880 PWs) bands (ev): 1.3856 1.3856 1.4010 1.4010 3.3508 3.3508 3.3650 3.3650 4.0290 4.0290 9.7369 9.7369 12.0020 12.0020 13.4284 13.4284 13.5243 13.5243 18.2488 18.2488 k = 0.4451-0.3147 0.5452 ( 880 PWs) bands (ev): 1.3823 1.3823 1.3951 1.3951 3.3574 3.3574 3.3692 3.3692 4.0409 4.0409 9.9016 9.9016 11.9391 11.9391 13.3767 13.3767 13.4693 13.4693 18.2361 18.2361 k = 0.4512-0.3191 0.5526 ( 880 PWs) bands (ev): 1.3793 1.3793 1.3896 1.3896 3.3634 3.3634 3.3730 3.3730 4.0517 4.0517 10.0611 10.0611 11.8778 11.8778 13.3303 13.3303 13.4157 13.4157 18.2247 18.2247 k = 0.4573-0.3234 0.5601 ( 880 PWs) bands (ev): 1.3767 1.3767 1.3847 1.3847 3.3689 3.3689 3.3764 3.3764 4.0614 4.0614 10.2144 10.2144 11.8177 11.8177 13.2891 13.2891 13.3640 13.3640 18.2148 18.2148 k = 0.4634-0.3277 0.5676 ( 888 PWs) bands (ev): 1.3744 1.3744 1.3803 1.3803 3.3738 3.3738 3.3794 3.3794 4.0699 4.0699 10.3600 10.3600 11.7585 11.7585 13.2533 13.2533 13.3152 13.3152 18.2057 18.2057 k = 0.4695-0.3320 0.5750 ( 888 PWs) bands (ev): 1.3724 1.3724 1.3765 1.3765 3.3780 3.3780 3.3819 3.3819 4.0771 4.0771 10.4964 10.4964 11.7001 11.7001 13.2229 13.2229 13.2704 13.2704 18.1984 18.1984 k = 0.4756-0.3363 0.5825 ( 888 PWs) bands (ev): 1.3707 1.3707 1.3734 1.3734 3.3815 3.3815 3.3841 3.3841 4.0831 4.0831 10.6211 10.6211 11.6428 11.6428 13.1979 13.1979 13.2310 13.2310 18.1925 18.1925 k = 0.4817-0.3406 0.5900 ( 896 PWs) bands (ev): 1.3694 1.3694 1.3710 1.3710 3.3843 3.3843 3.3857 3.3857 4.0878 4.0878 10.7308 10.7308 11.5881 11.5881 13.1785 13.1785 13.1983 13.1983 18.1879 18.1879 k = 0.4878-0.3449 0.5974 ( 900 PWs) bands (ev): 1.3685 1.3685 1.3692 1.3692 3.3863 3.3863 3.3869 3.3869 4.0912 4.0912 10.8201 10.8201 11.5397 11.5397 13.1646 13.1646 13.1738 13.1738 18.1846 18.1846 k = 0.4939-0.3492 0.6049 ( 904 PWs) bands (ev): 1.3680 1.3680 1.3681 1.3681 3.3875 3.3875 3.3876 3.3876 4.0932 4.0932 10.8806 10.8806 11.5043 11.5043 13.1562 13.1562 13.1586 13.1586 18.1826 18.1830 k = 0.5000-0.3536 0.6124 ( 904 PWs) bands (ev): 1.3678 1.3678 1.3678 1.3678 3.3879 3.3879 3.3879 3.3879 4.0939 4.0939 10.9025 10.9025 11.4909 11.4909 13.1534 13.1534 13.1534 13.1534 18.1819 18.1819 k = 0.5000-0.3536 0.6124 ( 904 PWs) bands (ev): 1.3678 1.3678 1.3678 1.3678 3.3879 3.3879 3.3879 3.3879 4.0939 4.0939 10.9025 10.9025 11.4909 11.4909 13.1534 13.1534 13.1534 13.1534 18.1819 18.1819 k = 0.4914-0.3475 0.6124 ( 904 PWs) bands (ev): 1.3680 1.3680 1.3681 1.3681 3.3871 3.3871 3.3880 3.3880 4.0932 4.0932 10.8807 10.8807 11.5041 11.5041 13.1512 13.1512 13.1636 13.1636 18.1857 18.1864 k = 0.4828-0.3414 0.6124 ( 896 PWs) bands (ev): 1.3686 1.3686 1.3691 1.3691 3.3848 3.3848 3.3884 3.3884 4.0912 4.0912 10.8215 10.8215 11.5380 11.5380 13.1447 13.1447 13.1941 13.1941 18.1930 18.1931 k = 0.4741-0.3353 0.6124 ( 894 PWs) bands (ev): 1.3697 1.3697 1.3707 1.3707 3.3809 3.3809 3.3890 3.3890 4.0878 4.0878 10.7364 10.7364 11.5808 11.5808 13.1345 13.1345 13.2439 13.2439 18.2068 18.2068 k = 0.4655-0.3292 0.6124 ( 890 PWs) bands (ev): 1.3712 1.3712 1.3730 1.3730 3.3756 3.3756 3.3899 3.3899 4.0832 4.0832 10.6353 10.6353 11.6235 11.6235 13.1218 13.1218 13.3121 13.3121 18.2264 18.2264 k = 0.4569-0.3231 0.6124 ( 888 PWs) bands (ev): 1.3731 1.3731 1.3758 1.3758 3.3688 3.3688 3.3911 3.3911 4.0772 4.0772 10.5244 10.5244 11.6604 11.6604 13.1078 13.1078 13.3969 13.3969 18.2518 18.2518 k = 0.4483-0.3170 0.6124 ( 888 PWs) bands (ev): 1.3753 1.3753 1.3793 1.3793 3.3605 3.3605 3.3925 3.3925 4.0700 4.0700 10.4074 10.4074 11.6881 11.6881 13.0944 13.0944 13.4965 13.4965 18.2831 18.2831 k = 0.4397-0.3109 0.6124 ( 888 PWs) bands (ev): 1.3779 1.3779 1.3834 1.3834 3.3509 3.3509 3.3941 3.3941 4.0617 4.0617 10.2871 10.2871 11.7049 11.7049 13.0833 13.0833 13.6085 13.6085 18.3206 18.3206 k = 0.4310-0.3048 0.6124 ( 888 PWs) bands (ev): 1.3809 1.3809 1.3880 1.3880 3.3400 3.3400 3.3960 3.3960 4.0522 4.0522 10.1650 10.1650 11.7096 11.7096 13.0764 13.0764 13.7309 13.7309 18.3645 18.3645 k = 0.4224-0.2987 0.6124 ( 888 PWs) bands (ev): 1.3842 1.3842 1.3931 1.3931 3.3279 3.3279 3.3980 3.3980 4.0417 4.0417 10.0425 10.0425 11.7016 11.7016 13.0757 13.0757 13.8616 13.8616 18.4153 18.4153 k = 0.4138-0.2926 0.6124 ( 894 PWs) bands (ev): 1.3877 1.3877 1.3987 1.3987 3.3146 3.3146 3.4003 3.4003 4.0302 4.0302 9.9204 9.9204 11.6809 11.6809 13.0824 13.0824 13.9986 13.9986 18.4730 18.4730 k = 0.4052-0.2865 0.6124 ( 894 PWs) bands (ev): 1.3915 1.3915 1.4047 1.4047 3.3003 3.3003 3.4027 3.4027 4.0178 4.0178 9.7994 9.7994 11.6476 11.6476 13.0976 13.0976 14.1402 14.1402 18.5383 18.5383 k = 0.3966-0.2804 0.6124 ( 894 PWs) bands (ev): 1.3954 1.3954 1.4111 1.4111 3.2850 3.2850 3.4052 3.4052 4.0046 4.0046 9.6801 9.6801 11.6024 11.6024 13.1216 13.1216 14.2848 14.2848 18.6115 18.6115 k = 0.3879-0.2743 0.6124 ( 902 PWs) bands (ev): 1.3996 1.3996 1.4178 1.4178 3.2689 3.2689 3.4079 3.4079 3.9907 3.9907 9.5629 9.5629 11.5463 11.5463 13.1546 13.1546 14.4311 14.4311 18.6929 18.6929 k = 0.3793-0.2682 0.6124 ( 902 PWs) bands (ev): 1.4038 1.4038 1.4248 1.4248 3.2521 3.2521 3.4107 3.4107 3.9762 3.9762 9.4482 9.4482 11.4806 11.4806 13.1962 13.1962 14.5780 14.5780 18.7830 18.7830 k = 0.3707-0.2621 0.6124 ( 902 PWs) bands (ev): 1.4081 1.4081 1.4321 1.4321 3.2348 3.2348 3.4135 3.4135 3.9613 3.9613 9.3362 9.3362 11.4065 11.4065 13.2458 13.2458 14.7242 14.7242 18.8821 18.8821 k = 0.3621-0.2560 0.6124 ( 898 PWs) bands (ev): 1.4125 1.4125 1.4394 1.4394 3.2170 3.2170 3.4163 3.4163 3.9459 3.9459 9.2272 9.2272 11.3252 11.3252 13.3028 13.3028 14.8691 14.8691 18.9905 18.9905 k = 0.3534-0.2499 0.6124 ( 902 PWs) bands (ev): 1.4168 1.4168 1.4469 1.4469 3.1989 3.1989 3.4190 3.4190 3.9304 3.9304 9.1213 9.1213 11.2379 11.2379 13.3665 13.3665 15.0116 15.0116 19.1086 19.1086 k = 0.3448-0.2438 0.6124 ( 902 PWs) bands (ev): 1.4210 1.4210 1.4543 1.4543 3.1807 3.1807 3.4216 3.4216 3.9148 3.9148 9.0187 9.0187 11.1457 11.1457 13.4364 13.4364 15.1513 15.1513 19.2367 19.2367 k = 0.3362-0.2377 0.6124 ( 902 PWs) bands (ev): 1.4252 1.4252 1.4617 1.4617 3.1625 3.1625 3.4241 3.4241 3.8993 3.8993 8.9194 8.9194 11.0494 11.0494 13.5118 13.5118 15.2875 15.2875 19.3748 19.3748 k = 0.3276-0.2316 0.6124 ( 904 PWs) bands (ev): 1.4291 1.4291 1.4688 1.4688 3.1445 3.1445 3.4263 3.4263 3.8841 3.8841 8.8237 8.8237 10.9500 10.9500 13.5923 13.5923 15.4200 15.4200 19.5230 19.5230 k = 0.3190-0.2255 0.6124 ( 904 PWs) bands (ev): 1.4328 1.4328 1.4757 1.4757 3.1269 3.1269 3.4281 3.4281 3.8693 3.8693 8.7314 8.7314 10.8480 10.8480 13.6775 13.6775 15.5485 15.5485 19.6814 19.6814 k = 0.3103-0.2194 0.6124 ( 908 PWs) bands (ev): 1.4362 1.4362 1.4823 1.4823 3.1097 3.1097 3.4295 3.4295 3.8550 3.8550 8.6427 8.6427 10.7441 10.7441 13.7668 13.7668 15.6727 15.6727 19.8497 19.8497 k = 0.3017-0.2134 0.6124 ( 908 PWs) bands (ev): 1.4393 1.4393 1.4884 1.4884 3.0933 3.0933 3.4304 3.4304 3.8416 3.8416 8.5576 8.5576 10.6388 10.6388 13.8599 13.8599 15.7928 15.7928 20.0280 20.0280 k = 0.2931-0.2073 0.6124 ( 908 PWs) bands (ev): 1.4420 1.4420 1.4939 1.4939 3.0776 3.0776 3.4306 3.4306 3.8292 3.8292 8.4760 8.4760 10.5326 10.5326 13.9565 13.9565 15.9088 15.9088 20.2157 20.2157 k = 0.2845-0.2012 0.6124 ( 908 PWs) bands (ev): 1.4443 1.4443 1.4989 1.4989 3.0629 3.0629 3.4301 3.4301 3.8180 3.8180 8.3980 8.3980 10.4259 10.4259 14.0563 14.0563 16.0208 16.0208 20.4127 20.4127 k = 0.2759-0.1951 0.6124 ( 908 PWs) bands (ev): 1.4461 1.4461 1.5031 1.5031 3.0492 3.0492 3.4288 3.4288 3.8081 3.8081 8.3235 8.3235 10.3190 10.3190 14.1589 14.1589 16.1291 16.1291 20.6182 20.6182 k = 0.2672-0.1890 0.6124 ( 916 PWs) bands (ev): 1.4475 1.4475 1.5065 1.5065 3.0368 3.0368 3.4265 3.4265 3.7997 3.7997 8.2524 8.2524 10.2122 10.2122 14.2641 14.2641 16.2339 16.2339 20.8316 20.8316 k = 0.2586-0.1829 0.6124 ( 914 PWs) bands (ev): 1.4483 1.4483 1.5091 1.5091 3.0258 3.0258 3.4234 3.4234 3.7929 3.7929 8.1847 8.1847 10.1059 10.1059 14.3717 14.3717 16.3357 16.3357 21.0529 21.0529 k = 0.2500-0.1768 0.6124 ( 914 PWs) bands (ev): 1.4486 1.4486 1.5107 1.5107 3.0162 3.0162 3.4193 3.4193 3.7878 3.7878 8.1205 8.1205 10.0004 10.0004 14.4813 14.4813 16.4347 16.4347 21.2810 21.2810 k = 0.2414-0.1707 0.6124 ( 914 PWs) bands (ev): 1.4483 1.4483 1.5114 1.5114 3.0081 3.0081 3.4144 3.4144 3.7843 3.7843 8.0595 8.0595 9.8958 9.8958 14.5927 14.5927 16.5313 16.5313 21.5153 21.5153 k = 0.2328-0.1646 0.6124 ( 914 PWs) bands (ev): 1.4475 1.4475 1.5112 1.5112 3.0015 3.0015 3.4086 3.4086 3.7825 3.7825 8.0017 8.0017 9.7924 9.7924 14.7057 14.7057 16.6259 16.6259 21.7552 21.7552 k = 0.2241-0.1585 0.6124 ( 918 PWs) bands (ev): 1.4460 1.4460 1.5099 1.5099 2.9966 2.9966 3.4021 3.4021 3.7823 3.7823 7.9470 7.9470 9.6904 9.6904 14.8198 14.8198 16.7186 16.7186 21.9997 21.9997 k = 0.2155-0.1524 0.6124 ( 918 PWs) bands (ev): 1.4440 1.4440 1.5077 1.5077 2.9932 2.9932 3.3951 3.3951 3.7836 3.7836 7.8953 7.8953 9.5901 9.5901 14.9350 14.9350 16.8099 16.8099 22.2479 22.2479 k = 0.2069-0.1463 0.6124 ( 918 PWs) bands (ev): 1.4415 1.4415 1.5045 1.5045 2.9915 2.9915 3.3877 3.3877 3.7862 3.7862 7.8467 7.8467 9.4915 9.4915 15.0509 15.0509 16.9002 16.9002 22.4986 22.4986 k = 0.1983-0.1402 0.6124 ( 910 PWs) bands (ev): 1.4384 1.4384 1.5004 1.5004 2.9913 2.9913 3.3799 3.3799 3.7901 3.7901 7.8008 7.8008 9.3950 9.3950 15.1673 15.1673 16.9895 16.9895 22.7505 22.7505 k = 0.1897-0.1341 0.6124 ( 908 PWs) bands (ev): 1.4348 1.4348 1.4955 1.4955 2.9925 2.9925 3.3720 3.3720 3.7951 3.7951 7.7578 7.7578 9.3007 9.3007 15.2838 15.2838 17.0782 17.0782 23.0008 23.0008 k = 0.1810-0.1280 0.6124 ( 908 PWs) bands (ev): 1.4307 1.4307 1.4898 1.4898 2.9952 2.9952 3.3641 3.3641 3.8011 3.8011 7.7174 7.7174 9.2088 9.2088 15.4000 15.4000 17.1664 17.1664 23.2453 23.2453 k = 0.1724-0.1219 0.6124 ( 912 PWs) bands (ev): 1.4261 1.4261 1.4835 1.4835 2.9992 2.9992 3.3562 3.3562 3.8078 3.8078 7.6795 7.6795 9.1195 9.1195 15.5158 15.5158 17.2543 17.2543 23.4749 23.4749 k = 0.1638-0.1158 0.6124 ( 912 PWs) bands (ev): 1.4211 1.4211 1.4767 1.4767 3.0043 3.0043 3.3486 3.3486 3.8153 3.8153 7.6442 7.6442 9.0329 9.0329 15.6306 15.6306 17.3420 17.3420 23.6660 23.6660 k = 0.1552-0.1097 0.6124 ( 912 PWs) bands (ev): 1.4158 1.4158 1.4694 1.4694 3.0105 3.0105 3.3412 3.3412 3.8232 3.8232 7.6113 7.6113 8.9492 8.9492 15.7442 15.7442 17.4295 17.4295 23.7645 23.7645 k = 0.1466-0.1036 0.6124 ( 912 PWs) bands (ev): 1.4100 1.4100 1.4618 1.4618 3.0175 3.0175 3.3341 3.3341 3.8317 3.8317 7.5807 7.5807 8.8687 8.8687 15.8562 15.8562 17.5170 17.5170 23.7318 23.7318 k = 0.1379-0.0975 0.6124 ( 918 PWs) bands (ev): 1.4040 1.4040 1.4541 1.4541 3.0253 3.0253 3.3274 3.3274 3.8404 3.8404 7.5523 7.5523 8.7914 8.7914 15.9661 15.9661 17.6042 17.6042 23.6175 23.6175 k = 0.1293-0.0914 0.6124 ( 918 PWs) bands (ev): 1.3978 1.3978 1.4463 1.4463 3.0336 3.0336 3.3211 3.3211 3.8493 3.8493 7.5261 7.5261 8.7176 8.7176 16.0735 16.0735 17.6913 17.6913 23.4725 23.4725 k = 0.1207-0.0853 0.6124 ( 914 PWs) bands (ev): 1.3913 1.3913 1.4387 1.4387 3.0424 3.0424 3.3153 3.3153 3.8583 3.8583 7.5019 7.5019 8.6475 8.6475 16.1779 16.1779 17.7778 17.7778 23.3182 23.3182 k = 0.1121-0.0792 0.6124 ( 914 PWs) bands (ev): 1.3848 1.3848 1.4312 1.4312 3.0514 3.0514 3.3098 3.3098 3.8673 3.8673 7.4798 7.4798 8.5812 8.5812 16.2788 16.2788 17.8637 17.8637 23.1629 23.1629 k = 0.1034-0.0731 0.6124 ( 906 PWs) bands (ev): 1.3782 1.3782 1.4240 1.4240 3.0605 3.0605 3.3049 3.3049 3.8761 3.8761 7.4596 7.4596 8.5189 8.5189 16.3757 16.3757 17.9486 17.9486 23.0108 23.0108 k = 0.0948-0.0671 0.6124 ( 900 PWs) bands (ev): 1.3717 1.3717 1.4172 1.4172 3.0695 3.0695 3.3004 3.3004 3.8848 3.8848 7.4412 7.4412 8.4608 8.4608 16.4680 16.4680 18.0319 18.0319 22.8638 22.8638 k = 0.0862-0.0610 0.6124 ( 900 PWs) bands (ev): 1.3653 1.3653 1.4109 1.4109 3.0783 3.0783 3.2963 3.2963 3.8930 3.8930 7.4247 7.4247 8.4070 8.4070 16.5552 16.5552 18.1131 18.1131 22.7235 22.7235 k = 0.0776-0.0549 0.6124 ( 900 PWs) bands (ev): 1.3592 1.3592 1.4050 1.4050 3.0867 3.0867 3.2927 3.2927 3.9009 3.9009 7.4099 7.4099 8.3578 8.3578 16.6366 16.6366 18.1915 18.1915 22.5912 22.5912 k = 0.0690-0.0488 0.6124 ( 900 PWs) bands (ev): 1.3534 1.3534 1.3997 1.3997 3.0946 3.0946 3.2895 3.2895 3.9082 3.9082 7.3968 7.3968 8.3132 8.3132 16.7116 16.7116 18.2663 18.2663 22.4680 22.4680 k = 0.0603-0.0427 0.6124 ( 900 PWs) bands (ev): 1.3481 1.3481 1.3950 1.3950 3.1018 3.1018 3.2867 3.2867 3.9149 3.9149 7.3854 7.3854 8.2735 8.2735 16.7797 16.7797 18.3365 18.3365 22.3551 22.3551 k = 0.0517-0.0366 0.6124 ( 896 PWs) bands (ev): 1.3432 1.3432 1.3908 1.3908 3.1084 3.1084 3.2843 3.2843 3.9209 3.9209 7.3755 7.3755 8.2388 8.2388 16.8402 16.8402 18.4009 18.4009 22.2536 22.2536 k = 0.0431-0.0305 0.6124 ( 898 PWs) bands (ev): 1.3390 1.3390 1.3872 1.3872 3.1141 3.1141 3.2823 3.2823 3.9261 3.9261 7.3673 7.3673 8.2092 8.2092 16.8926 16.8926 18.4585 18.4585 22.1648 22.1648 k = 0.0345-0.0244 0.6124 ( 898 PWs) bands (ev): 1.3354 1.3354 1.3843 1.3843 3.1188 3.1188 3.2807 3.2807 3.9305 3.9305 7.3606 7.3606 8.1848 8.1848 16.9362 16.9362 18.5079 18.5079 22.0900 22.0900 k = 0.0259-0.0183 0.6124 ( 898 PWs) bands (ev): 1.3326 1.3326 1.3820 1.3820 3.1226 3.1226 3.2795 3.2795 3.9339 3.9339 7.3554 7.3554 8.1657 8.1657 16.9708 16.9708 18.5479 18.5479 22.0302 22.0302 k = 0.0172-0.0122 0.6124 ( 898 PWs) bands (ev): 1.3306 1.3306 1.3804 1.3804 3.1254 3.1254 3.2786 3.2786 3.9364 3.9364 7.3517 7.3517 8.1520 8.1520 16.9957 16.9957 18.5775 18.5775 21.9866 21.9866 k = 0.0086-0.0061 0.6124 ( 886 PWs) bands (ev): 1.3293 1.3293 1.3794 1.3794 3.1270 3.1270 3.2781 3.2781 3.9380 3.9380 7.3495 7.3495 8.1437 8.1437 17.0108 17.0108 18.5956 18.5956 21.9603 21.9603 k = 0.0000 0.0000 0.6124 ( 886 PWs) bands (ev): 1.3289 1.3289 1.3791 1.3791 3.1276 3.1276 3.2779 3.2779 3.9385 3.9385 7.3488 7.3488 8.1410 8.1410 17.0159 17.0159 18.6017 18.6017 21.9514 21.9514 k = 0.0000 0.0000 0.6124 ( 886 PWs) bands (ev): 1.3289 1.3289 1.3791 1.3791 3.1276 3.1276 3.2779 3.2779 3.9385 3.9385 7.3488 7.3488 8.1410 8.1410 17.0159 17.0159 18.6017 18.6017 21.9514 21.9514 k = 0.0000 0.0000 0.6018 ( 886 PWs) bands (ev): 1.3291 1.3291 1.3792 1.3792 3.1276 3.1276 3.2776 3.2776 3.9379 3.9379 7.2985 7.2985 8.1946 8.1946 17.0186 17.0186 18.6038 18.6038 21.9516 21.9516 k = 0.0000 0.0000 0.5913 ( 894 PWs) bands (ev): 1.3297 1.3297 1.3794 1.3794 3.1278 3.1278 3.2766 3.2766 3.9361 3.9361 7.1750 7.1750 8.3279 8.3279 17.0269 17.0269 18.6103 18.6103 21.9522 21.9522 k = 0.0000 0.0000 0.5807 ( 906 PWs) bands (ev): 1.3307 1.3307 1.3798 1.3798 3.1279 3.1279 3.2750 3.2750 3.9331 3.9331 7.0172 7.0172 8.5022 8.5022 17.0406 17.0406 18.6211 18.6211 21.9532 21.9532 k = 0.0000 0.0000 0.5701 ( 906 PWs) bands (ev): 1.3320 1.3320 1.3804 1.3804 3.1282 3.1282 3.2728 3.2728 3.9290 3.9290 6.8451 6.8451 8.6973 8.6973 17.0598 17.0598 18.6362 18.6362 21.9549 21.9549 k = 0.0000 0.0000 0.5596 ( 906 PWs) bands (ev): 1.3337 1.3337 1.3812 1.3812 3.1284 3.1284 3.2700 3.2700 3.9237 3.9237 6.6674 6.6674 8.9045 8.9045 17.0844 17.0844 18.6556 18.6556 21.9572 21.9572 k = 0.0000 0.0000 0.5490 ( 904 PWs) bands (ev): 1.3358 1.3358 1.3821 1.3821 3.1287 3.1287 3.2667 3.2667 3.9174 3.9174 6.4883 6.4883 9.1199 9.1199 17.1143 17.1143 18.6794 18.6794 21.9600 21.9600 k = 0.0000 0.0000 0.5385 ( 902 PWs) bands (ev): 1.3381 1.3381 1.3832 1.3832 3.1288 3.1288 3.2627 3.2627 3.9100 3.9100 6.3096 6.3096 9.3413 9.3413 17.1496 17.1496 18.7074 18.7074 21.9633 21.9633 k = 0.0000 0.0000 0.5279 ( 908 PWs) bands (ev): 1.3408 1.3408 1.3844 1.3844 3.1288 3.1288 3.2583 3.2583 3.9016 3.9016 6.1327 6.1327 9.5678 9.5678 17.1901 17.1901 18.7397 18.7397 21.9671 21.9671 k = 0.0000 0.0000 0.5173 ( 908 PWs) bands (ev): 1.3437 1.3437 1.3859 1.3859 3.1285 3.1285 3.2534 3.2534 3.8924 3.8924 5.9581 5.9581 9.7985 9.7985 17.2357 17.2357 18.7763 18.7763 21.9717 21.9717 k = 0.0000 0.0000 0.5068 ( 904 PWs) bands (ev): 1.3469 1.3469 1.3875 1.3875 3.1278 3.1278 3.2483 3.2483 3.8823 3.8823 5.7863 5.7863 10.0331 10.0331 17.2864 17.2864 18.8171 18.8171 21.9770 21.9770 k = 0.0000 0.0000 0.4962 ( 904 PWs) bands (ev): 1.3502 1.3502 1.3893 1.3893 3.1265 3.1265 3.2429 3.2429 3.8715 3.8715 5.6177 5.6177 10.2713 10.2713 17.3421 17.3421 18.8622 18.8622 21.9831 21.9831 k = 0.0000 0.0000 0.4857 ( 904 PWs) bands (ev): 1.3537 1.3537 1.3912 1.3912 3.1242 3.1242 3.2375 3.2375 3.8599 3.8599 5.4527 5.4527 10.5127 10.5127 17.4026 17.4026 18.9116 18.9116 21.9898 21.9898 k = 0.0000 0.0000 0.4751 ( 908 PWs) bands (ev): 1.3573 1.3573 1.3934 1.3934 3.1208 3.1208 3.2324 3.2324 3.8478 3.8478 5.2913 5.2913 10.7574 10.7574 17.4678 17.4678 18.9651 18.9651 21.9971 21.9971 k = 0.0000 0.0000 0.4646 ( 908 PWs) bands (ev): 1.3610 1.3610 1.3958 1.3958 3.1158 3.1158 3.2278 3.2278 3.8352 3.8352 5.1339 5.1339 11.0050 11.0050 17.5377 17.5377 19.0229 19.0229 22.0054 22.0054 k = 0.0000 0.0000 0.4540 ( 908 PWs) bands (ev): 1.3647 1.3647 1.3984 1.3984 3.1088 3.1088 3.2239 3.2239 3.8221 3.8221 4.9807 4.9807 11.2555 11.2555 17.6121 17.6121 19.0848 19.0848 22.0145 22.0145 k = 0.0000 0.0000 0.4434 ( 908 PWs) bands (ev): 1.3683 1.3683 1.4012 1.4012 3.0994 3.0994 3.2210 3.2210 3.8087 3.8087 4.8320 4.8320 11.5088 11.5088 17.6909 17.6909 19.1509 19.1509 22.0246 22.0246 k = 0.0000 0.0000 0.4329 ( 908 PWs) bands (ev): 1.3719 1.3719 1.4042 1.4042 3.0874 3.0874 3.2191 3.2191 3.7951 3.7951 4.6881 4.6881 11.7648 11.7648 17.7739 17.7739 19.2211 19.2211 22.0357 22.0357 k = 0.0000 0.0000 0.4223 ( 905 PWs) bands (ev): 1.3753 1.3753 1.4074 1.4074 3.0724 3.0724 3.2182 3.2182 3.7813 3.7813 4.5493 4.5493 12.0233 12.0233 17.8610 17.8610 19.2954 19.2954 22.0478 22.0478 k = 0.0000 0.0000 0.4118 ( 905 PWs) bands (ev): 1.3786 1.3786 1.4108 1.4108 3.0543 3.0543 3.2183 3.2183 3.7674 3.7674 4.4161 4.4161 12.2843 12.2843 17.9520 17.9520 19.3737 19.3737 22.0611 22.0611 k = 0.0000 0.0000 0.4012 ( 905 PWs) bands (ev): 1.3817 1.3817 1.4143 1.4143 3.0328 3.0328 3.2191 3.2191 3.7535 3.7535 4.2888 4.2888 12.5477 12.5477 18.0470 18.0470 19.4561 19.4561 22.0755 22.0755 k = 0.0000 0.0000 0.3907 ( 905 PWs) bands (ev): 1.3847 1.3847 1.4179 1.4179 3.0076 3.0076 3.2204 3.2204 3.7396 3.7396 4.1683 4.1683 12.8133 12.8133 18.1456 18.1456 19.5424 19.5424 22.0912 22.0912 k = 0.0000 0.0000 0.3801 ( 909 PWs) bands (ev): 1.3875 1.3875 1.4215 1.4215 2.9782 2.9782 3.2221 3.2221 3.7258 3.7258 4.0550 4.0550 13.0811 13.0811 18.2477 18.2477 19.6327 19.6327 22.1081 22.1081 k = 0.0000 0.0000 0.3695 ( 909 PWs) bands (ev): 1.3902 1.3902 1.4251 1.4251 2.9442 2.9442 3.2240 3.2240 3.7120 3.7120 3.9499 3.9499 13.3508 13.3508 18.3533 18.3533 19.7267 19.7267 22.1263 22.1263 k = 0.0000 0.0000 0.3590 ( 909 PWs) bands (ev): 1.3927 1.3927 1.4287 1.4287 2.9050 2.9050 3.2259 3.2259 3.6982 3.6982 3.8538 3.8538 13.6225 13.6225 18.4622 18.4622 19.8246 19.8246 22.1460 22.1460 k = 0.0000 0.0000 0.3484 ( 917 PWs) bands (ev): 1.3951 1.3951 1.4322 1.4322 2.8602 2.8602 3.2274 3.2274 3.6839 3.6839 3.7682 3.7682 13.8959 13.8959 18.5743 18.5743 19.9262 19.9262 22.1670 22.1670 k = 0.0000 0.0000 0.3379 ( 917 PWs) bands (ev): 1.3974 1.3974 1.4355 1.4355 2.8095 2.8095 3.2285 3.2285 3.6641 3.6641 3.6985 3.6985 14.1709 14.1709 18.6895 18.6895 20.0314 20.0314 22.1897 22.1897 k = 0.0000 0.0000 0.3273 ( 913 PWs) bands (ev): 1.3995 1.3995 1.4386 1.4386 2.7531 2.7531 3.2286 3.2286 3.6165 3.6165 3.6675 3.6675 14.4473 14.4473 18.8076 18.8076 20.1402 20.1402 22.2140 22.2140 k = 0.0000 0.0000 0.3167 ( 919 PWs) bands (ev): 1.4016 1.4016 1.4414 1.4414 2.6912 2.6912 3.2275 3.2275 3.5632 3.5632 3.6530 3.6530 14.7249 14.7249 18.9286 18.9286 20.2524 20.2524 22.2398 22.2398 k = 0.0000 0.0000 0.3062 ( 921 PWs) bands (ev): 1.4035 1.4035 1.4440 1.4440 2.6246 2.6246 3.2248 3.2248 3.5183 3.5183 3.6408 3.6408 15.0035 15.0035 19.0524 19.0524 20.3679 20.3679 22.2672 22.2672 k = 0.0000 0.0000 0.2956 ( 921 PWs) bands (ev): 1.4053 1.4053 1.4463 1.4463 2.5543 2.5543 3.2201 3.2201 3.4828 3.4828 3.6294 3.6294 15.2828 15.2828 19.1789 19.1789 20.4866 20.4866 22.2964 22.2964 k = 0.0000 0.0000 0.2851 ( 917 PWs) bands (ev): 1.4070 1.4070 1.4482 1.4482 2.4814 2.4814 3.2132 3.2132 3.4558 3.4558 3.6186 3.6186 15.5626 15.5626 19.3082 19.3082 20.6083 20.6083 22.3276 22.3276 k = 0.0000 0.0000 0.2745 ( 921 PWs) bands (ev): 1.4086 1.4086 1.4498 1.4498 2.4068 2.4068 3.2043 3.2043 3.4366 3.4366 3.6083 3.6083 15.8424 15.8424 19.4401 19.4401 20.7329 20.7329 22.3604 22.3604 k = 0.0000 0.0000 0.2640 ( 917 PWs) bands (ev): 1.4101 1.4101 1.4511 1.4511 2.3316 2.3316 3.1937 3.1937 3.4237 3.4237 3.5985 3.5985 16.1219 16.1219 19.5748 19.5748 20.8603 20.8603 22.3953 22.3953 k = 0.0000 0.0000 0.2534 ( 917 PWs) bands (ev): 1.4115 1.4115 1.4520 1.4520 2.2566 2.2566 3.1820 3.1820 3.4159 3.4159 3.5892 3.5892 16.4006 16.4006 19.7123 19.7123 20.9901 20.9901 22.4318 22.4318 k = 0.0000 0.0000 0.2428 ( 921 PWs) bands (ev): 1.4127 1.4127 1.4525 1.4525 2.1824 2.1824 3.1697 3.1697 3.4119 3.4119 3.5804 3.5804 16.6779 16.6779 19.8527 19.8527 21.1223 21.1223 22.4702 22.4702 k = 0.0000 0.0000 0.2323 ( 921 PWs) bands (ev): 1.4138 1.4138 1.4527 1.4527 2.1097 2.1097 3.1573 3.1573 3.4108 3.4108 3.5720 3.5720 16.9533 16.9533 19.9961 19.9961 21.2565 21.2565 22.5106 22.5106 k = 0.0000 0.0000 0.2217 ( 921 PWs) bands (ev): 1.4148 1.4148 1.4526 1.4526 2.0388 2.0388 3.1452 3.1452 3.4117 3.4117 3.5640 3.5640 17.2259 17.2259 20.1428 20.1428 21.3925 21.3925 22.5529 22.5529 k = 0.0000 0.0000 0.2112 ( 929 PWs) bands (ev): 1.4157 1.4157 1.4521 1.4521 1.9701 1.9701 3.1335 3.1335 3.4142 3.4142 3.5565 3.5565 17.4949 17.4949 20.2931 20.2931 21.5301 21.5301 22.5971 22.5971 k = 0.0000 0.0000 0.2006 ( 929 PWs) bands (ev): 1.4163 1.4163 1.4514 1.4514 1.9040 1.9040 3.1225 3.1225 3.4176 3.4176 3.5494 3.5494 17.7593 17.7593 20.4473 20.4473 21.6688 21.6688 22.6433 22.6433 k = 0.0000 0.0000 0.1900 ( 935 PWs) bands (ev): 1.4167 1.4167 1.4503 1.4503 1.8408 1.8408 3.1122 3.1122 3.4219 3.4219 3.5427 3.5427 18.0180 18.0180 20.6060 20.6060 21.8084 21.8084 22.6913 22.6913 k = 0.0000 0.0000 0.1795 ( 935 PWs) bands (ev): 1.4169 1.4169 1.4491 1.4491 1.7806 1.7806 3.1027 3.1027 3.4266 3.4266 3.5365 3.5365 18.2696 18.2696 20.7696 20.7696 21.9484 21.9484 22.7413 22.7413 k = 0.0000 0.0000 0.1689 ( 935 PWs) bands (ev): 1.4167 1.4167 1.4476 1.4476 1.7237 1.7237 3.0938 3.0938 3.4316 3.4316 3.5306 3.5306 18.5128 18.5128 20.9386 20.9386 22.0883 22.0883 22.7930 22.7930 k = 0.0000 0.0000 0.1584 ( 935 PWs) bands (ev): 1.4160 1.4160 1.4460 1.4460 1.6704 1.6704 3.0857 3.0857 3.4368 3.4368 3.5251 3.5251 18.7461 18.7461 21.1137 21.1137 22.2276 22.2276 22.8465 22.8465 k = 0.0000 0.0000 0.1478 ( 931 PWs) bands (ev): 1.4144 1.4144 1.4442 1.4442 1.6210 1.6210 3.0783 3.0783 3.4421 3.4421 3.5200 3.5200 18.9679 18.9679 21.2952 21.2952 22.3658 22.3658 22.9016 22.9016 k = 0.0000 0.0000 0.1373 ( 931 PWs) bands (ev): 1.4116 1.4116 1.4425 1.4425 1.5761 1.5761 3.0716 3.0716 3.4473 3.4473 3.5153 3.5153 19.1767 19.1767 21.4834 21.4834 22.5019 22.5019 22.9581 22.9581 k = 0.0000 0.0000 0.1267 ( 935 PWs) bands (ev): 1.4066 1.4066 1.4408 1.4408 1.5365 1.5365 3.0655 3.0655 3.4525 3.4525 3.5110 3.5110 19.3712 19.3712 21.6780 21.6780 22.6350 22.6350 23.0159 23.0159 k = 0.0000 0.0000 0.1161 ( 935 PWs) bands (ev): 1.3980 1.3980 1.4392 1.4392 1.5038 1.5038 3.0600 3.0600 3.4574 3.4574 3.5071 3.5071 19.5505 19.5505 21.8785 21.8785 22.7640 22.7640 23.0748 23.0748 k = 0.0000 0.0000 0.1056 ( 933 PWs) bands (ev): 1.3842 1.3842 1.4380 1.4380 1.4794 1.4794 3.0552 3.0552 3.4621 3.4621 3.5035 3.5035 19.7136 19.7136 22.0836 22.0836 22.8873 22.8873 23.1348 23.1348 k = 0.0000 0.0000 0.0950 ( 937 PWs) bands (ev): 1.3653 1.3653 1.4370 1.4370 1.4634 1.4634 3.0509 3.0509 3.4664 3.4664 3.5002 3.5002 19.8602 19.8602 22.2912 22.2912 23.0025 23.0025 23.1960 23.1960 k = 0.0000 0.0000 0.0845 ( 937 PWs) bands (ev): 1.3435 1.3435 1.4362 1.4362 1.4536 1.4536 3.0471 3.0471 3.4705 3.4705 3.4974 3.4974 19.9902 19.9902 22.4983 22.4983 23.1064 23.1064 23.2588 23.2588 k = 0.0000 0.0000 0.0739 ( 941 PWs) bands (ev): 1.3216 1.3216 1.4357 1.4357 1.4474 1.4474 3.0439 3.0439 3.4741 3.4741 3.4948 3.4948 20.1036 20.1036 22.7004 22.7004 23.1953 23.1953 23.3224 23.3224 k = 0.0000 0.0000 0.0633 ( 941 PWs) bands (ev): 1.3012 1.3012 1.4354 1.4354 1.4432 1.4432 3.0411 3.0411 3.4773 3.4773 3.4926 3.4926 20.2008 20.2008 22.8913 22.8913 23.2661 23.2661 23.3678 23.3679 k = 0.0000 0.0000 0.0528 ( 937 PWs) bands (ev): 1.2832 1.2832 1.4351 1.4351 1.4403 1.4403 3.0388 3.0388 3.4801 3.4801 3.4908 3.4908 20.2821 20.2821 23.0617 23.0617 23.3186 23.3186 23.3774 23.3774 k = 0.0000 0.0000 0.0422 ( 935 PWs) bands (ev): 1.2681 1.2681 1.4350 1.4350 1.4382 1.4382 3.0369 3.0369 3.4824 3.4824 3.4893 3.4893 20.3480 20.3480 23.1991 23.1991 23.3535 23.3535 23.3824 23.3824 k = 0.0000 0.0000 0.0317 ( 935 PWs) bands (ev): 1.2562 1.2562 1.4349 1.4349 1.4366 1.4366 3.0355 3.0355 3.4843 3.4843 3.4881 3.4881 20.3987 20.3987 23.2944 23.2944 23.3737 23.3737 23.3860 23.3860 k = 0.0000 0.0000 0.0211 ( 935 PWs) bands (ev): 1.2476 1.2476 1.4348 1.4348 1.4356 1.4356 3.0345 3.0345 3.4856 3.4856 3.4873 3.4873 20.4347 20.4347 23.3515 23.3515 23.3842 23.3842 23.3885 23.3885 k = 0.0000 0.0000 0.0106 ( 935 PWs) bands (ev): 1.2424 1.2424 1.4348 1.4348 1.4349 1.4349 3.0339 3.0339 3.4863 3.4863 3.4868 3.4868 20.4562 20.4562 23.3812 23.3812 23.3891 23.3891 23.3900 23.3900 k = 0.0000 0.0000 0.0000 ( 935 PWs) bands (ev): 1.2407 1.2407 1.4347 1.4347 1.4347 1.4347 3.0337 3.0337 3.4866 3.4866 3.4866 3.4866 20.4633 20.4633 23.3905 23.3905 23.7595 23.7595 23.7595 23.7595 k = 0.0000 0.0000 0.0000 ( 935 PWs) bands (ev): 1.2407 1.2407 1.4347 1.4347 1.4347 1.4347 3.0337 3.0337 3.4866 3.4866 3.4866 3.4866 20.4633 20.4633 23.3905 23.3905 23.7595 23.7595 23.7595 23.7595 k = 0.0035 0.0050 0.0086 ( 935 PWs) bands (ev): 1.2425 1.2425 1.4347 1.4347 1.4350 1.4350 3.0339 3.0339 3.4863 3.4863 3.4868 3.4868 20.4562 20.4562 23.3839 23.3839 23.3844 23.3844 23.3920 23.3920 k = 0.0070 0.0100 0.0172 ( 935 PWs) bands (ev): 1.2476 1.2476 1.4347 1.4347 1.4356 1.4356 3.0345 3.0345 3.4855 3.4855 3.4873 3.4873 20.4346 20.4346 23.3635 23.3635 23.3635 23.3635 23.3965 23.3965 k = 0.0106 0.0149 0.0259 ( 935 PWs) bands (ev): 1.2562 1.2562 1.4347 1.4347 1.4368 1.4368 3.0355 3.0355 3.4842 3.4842 3.4882 3.4882 20.3984 20.3984 23.3209 23.3209 23.3268 23.3268 23.4040 23.4040 k = 0.0141 0.0199 0.0345 ( 935 PWs) bands (ev): 1.2681 1.2681 1.4347 1.4347 1.4385 1.4385 3.0370 3.0370 3.4823 3.4823 3.4894 3.4894 20.3473 20.3473 23.2496 23.2496 23.2635 23.2635 23.4145 23.4145 k = 0.0176 0.0249 0.0431 ( 941 PWs) bands (ev): 1.2831 1.2831 1.4346 1.4346 1.4409 1.4409 3.0388 3.0388 3.4799 3.4799 3.4910 3.4910 20.2809 20.2809 23.1482 23.1482 23.1543 23.1543 23.4100 23.4100 k = 0.0211 0.0299 0.0517 ( 941 PWs) bands (ev): 1.3010 1.3010 1.4346 1.4346 1.4442 1.4442 3.0412 3.0412 3.4770 3.4770 3.4930 3.4930 20.1989 20.1989 22.9970 22.9970 23.0211 23.0211 23.3552 23.3552 k = 0.0246 0.0349 0.0604 ( 941 PWs) bands (ev): 1.3212 1.3212 1.4345 1.4345 1.4490 1.4490 3.0440 3.0440 3.4736 3.4736 3.4954 3.4954 20.1013 20.1013 22.8085 22.8085 22.8742 22.8742 23.3191 23.3191 k = 0.0282 0.0398 0.0690 ( 935 PWs) bands (ev): 1.3429 1.3429 1.4345 1.4345 1.4559 1.4559 3.0473 3.0473 3.4698 3.4698 3.4982 3.4982 19.9881 19.9881 22.6015 22.6015 22.7125 22.7125 23.2954 23.2954 k = 0.0317 0.0448 0.0776 ( 935 PWs) bands (ev): 1.3645 1.3645 1.4344 1.4344 1.4666 1.4666 3.0512 3.0512 3.4655 3.4655 3.5014 3.5014 19.8598 19.8598 22.3828 22.3828 22.5396 22.5396 23.2823 23.2823 k = 0.0352 0.0498 0.0862 ( 935 PWs) bands (ev): 1.3838 1.3838 1.4343 1.4343 1.4831 1.4831 3.0557 3.0557 3.4609 3.4609 3.5050 3.5050 19.7170 19.7170 22.1567 22.1567 22.3585 22.3585 23.2795 23.2795 k = 0.0387 0.0548 0.0949 ( 935 PWs) bands (ev): 1.3990 1.3990 1.4342 1.4342 1.5072 1.5072 3.0608 3.0608 3.4558 3.4558 3.5092 3.5092 19.5606 19.5606 21.9258 21.9258 22.1711 22.1711 23.2870 23.2870 k = 0.0423 0.0598 0.1035 ( 929 PWs) bands (ev): 1.4097 1.4097 1.4341 1.4341 1.5391 1.5391 3.0666 3.0666 3.4504 3.4504 3.5138 3.5138 19.3917 19.3917 21.6924 21.6924 21.9793 21.9793 23.3047 23.3047 k = 0.0458 0.0647 0.1121 ( 935 PWs) bands (ev): 1.4173 1.4173 1.4339 1.4339 1.5775 1.5775 3.0731 3.0731 3.4447 3.4447 3.5190 3.5190 19.2113 19.2113 21.4577 21.4577 21.7839 21.7839 23.3323 23.3323 k = 0.0493 0.0697 0.1207 ( 935 PWs) bands (ev): 1.4228 1.4228 1.4338 1.4338 1.6209 1.6209 3.0804 3.0804 3.4387 3.4387 3.5248 3.5248 19.0207 19.0207 21.2231 21.2231 21.5861 21.5861 23.3696 23.3696 k = 0.0528 0.0747 0.1294 ( 935 PWs) bands (ev): 1.4271 1.4271 1.4336 1.4336 1.6686 1.6686 3.0885 3.0885 3.4324 3.4324 3.5313 3.5313 18.8210 18.8210 20.9892 20.9892 21.3867 21.3867 23.4161 23.4161 k = 0.0563 0.0797 0.1380 ( 935 PWs) bands (ev): 1.4307 1.4307 1.4334 1.4334 1.7197 1.7197 3.0976 3.0976 3.4260 3.4260 3.5386 3.5386 18.6134 18.6134 20.7567 20.7567 21.1862 21.1862 23.4715 23.4715 k = 0.0599 0.0847 0.1466 ( 935 PWs) bands (ev): 1.4332 1.4332 1.4338 1.4338 1.7740 1.7740 3.1077 3.1077 3.4194 3.4194 3.5466 3.5466 18.3990 18.3990 20.5262 20.5262 20.9851 20.9851 23.5351 23.5352 k = 0.0634 0.0896 0.1552 ( 935 PWs) bands (ev): 1.4330 1.4330 1.4364 1.4364 1.8310 1.8310 3.1189 3.1189 3.4126 3.4126 3.5557 3.5557 18.1788 18.1788 20.2979 20.2979 20.7838 20.7838 23.6067 23.6067 k = 0.0669 0.0946 0.1639 ( 935 PWs) bands (ev): 1.4327 1.4327 1.4388 1.4388 1.8904 1.8904 3.1312 3.1312 3.4058 3.4058 3.5658 3.5658 17.9538 17.9538 20.0720 20.0720 20.5826 20.5826 23.6858 23.6858 k = 0.0704 0.0996 0.1725 ( 929 PWs) bands (ev): 1.4324 1.4324 1.4410 1.4410 1.9518 1.9518 3.1447 3.1447 3.3989 3.3989 3.5772 3.5772 17.7249 17.7249 19.8488 19.8488 20.3820 20.3820 23.7719 23.7719 k = 0.0739 0.1046 0.1811 ( 929 PWs) bands (ev): 1.4321 1.4321 1.4430 1.4430 2.0148 2.0148 3.1594 3.1594 3.3921 3.3921 3.5902 3.5902 17.4929 17.4929 19.6283 19.6283 20.1819 20.1819 23.8647 23.8647 k = 0.0775 0.1096 0.1897 ( 923 PWs) bands (ev): 1.4318 1.4318 1.4448 1.4448 2.0791 2.0791 3.1756 3.1756 3.3852 3.3852 3.6050 3.6050 17.2585 17.2585 19.4106 19.4106 19.9827 19.9827 23.9639 23.9639 k = 0.0810 0.1145 0.1984 ( 917 PWs) bands (ev): 1.4315 1.4315 1.4464 1.4464 2.1441 2.1441 3.1930 3.1930 3.3784 3.3784 3.6220 3.6220 17.0224 17.0224 19.1957 19.1957 19.7845 19.7845 24.0692 24.0692 k = 0.0845 0.1195 0.2070 ( 917 PWs) bands (ev): 1.4312 1.4312 1.4480 1.4480 2.2093 2.2093 3.2118 3.2118 3.3718 3.3718 3.6416 3.6416 16.7853 16.7853 18.9836 18.9836 19.5873 19.5873 24.1801 24.1801 k = 0.0880 0.1245 0.2156 ( 917 PWs) bands (ev): 1.4309 1.4309 1.4493 1.4493 2.2742 2.2742 3.2319 3.2319 3.3653 3.3653 3.6645 3.6645 16.5477 16.5477 18.7742 18.7742 19.3915 19.3915 24.2964 24.2964 k = 0.0915 0.1295 0.2242 ( 917 PWs) bands (ev): 1.4306 1.4306 1.4506 1.4506 2.3381 2.3381 3.2530 3.2530 3.3589 3.3589 3.6912 3.6912 16.3102 16.3102 18.5676 18.5676 19.1969 19.1969 24.4040 24.4178 k = 0.0951 0.1344 0.2329 ( 917 PWs) bands (ev): 1.4302 1.4302 1.4517 1.4517 2.4004 2.4004 3.2749 3.2749 3.3528 3.3528 3.7227 3.7227 16.0732 16.0732 18.3637 18.3637 19.0038 19.0038 24.4834 24.4834 k = 0.0986 0.1394 0.2415 ( 917 PWs) bands (ev): 1.4299 1.4299 1.4527 1.4527 2.4605 2.4605 3.2974 3.2974 3.3470 3.3470 3.7598 3.7598 15.8372 15.8372 18.1625 18.1625 18.8122 18.8122 24.5658 24.6753 k = 0.1021 0.1444 0.2501 ( 920 PWs) bands (ev): 1.4296 1.4296 1.4537 1.4537 2.5178 2.5178 3.3199 3.3199 3.3414 3.3414 3.8034 3.8034 15.6026 15.6026 17.9639 17.9639 18.6221 18.6221 24.6512 24.6512 k = 0.1056 0.1494 0.2587 ( 920 PWs) bands (ev): 1.4294 1.4294 1.4546 1.4546 2.5718 2.5718 3.3361 3.3361 3.3420 3.3420 3.8543 3.8543 15.3699 15.3699 17.7679 17.7679 18.4337 18.4337 24.7396 24.9503 k = 0.1092 0.1544 0.2674 ( 920 PWs) bands (ev): 1.4291 1.4291 1.4554 1.4554 2.6222 2.6222 3.3312 3.3312 3.3634 3.3634 3.9130 3.9130 15.1393 15.1393 17.5746 17.5746 18.2470 18.2470 24.8309 24.8309 k = 0.1127 0.1593 0.2760 ( 920 PWs) bands (ev): 1.4289 1.4289 1.4562 1.4562 2.6688 2.6688 3.3267 3.3267 3.3837 3.3837 3.9800 3.9800 14.9112 14.9112 17.3837 17.3837 18.0620 18.0620 24.9253 24.9253 k = 0.1162 0.1643 0.2846 ( 920 PWs) bands (ev): 1.4288 1.4288 1.4570 1.4570 2.7114 2.7114 3.3225 3.3225 3.4027 3.4027 4.0553 4.0553 14.6859 14.6859 17.1954 17.1954 17.8787 17.8787 25.0226 25.0226 k = 0.1197 0.1693 0.2932 ( 920 PWs) bands (ev): 1.4287 1.4287 1.4578 1.4578 2.7503 2.7503 3.3187 3.3187 3.4205 3.4205 4.1388 4.1388 14.4637 14.4637 17.0097 17.0097 17.6973 17.6973 25.1229 25.1229 k = 0.1232 0.1743 0.3019 ( 926 PWs) bands (ev): 1.4286 1.4286 1.4586 1.4586 2.7855 2.7855 3.3154 3.3154 3.4369 3.4369 4.2301 4.2301 14.2449 14.2449 16.8263 16.8263 17.5175 17.5175 25.2262 25.2262 k = 0.1268 0.1793 0.3105 ( 926 PWs) bands (ev): 1.4286 1.4286 1.4594 1.4594 2.8174 2.8174 3.3126 3.3126 3.4522 3.4522 4.3287 4.3287 14.0298 14.0298 16.6455 16.6455 17.3398 17.3398 25.3325 25.3325 k = 0.1303 0.1842 0.3191 ( 908 PWs) bands (ev): 1.4288 1.4288 1.4603 1.4603 2.8462 2.8462 3.3102 3.3102 3.4664 3.4664 4.4340 4.4340 13.8186 13.8186 16.4673 16.4673 17.1641 17.1641 25.4418 25.4418 k = 0.1338 0.1892 0.3277 ( 908 PWs) bands (ev): 1.4290 1.4290 1.4613 1.4613 2.8721 2.8721 3.3083 3.3083 3.4795 3.4795 4.5455 4.5455 13.6117 13.6117 16.2914 16.2914 16.9901 16.9901 25.5540 25.5540 k = 0.1373 0.1942 0.3364 ( 908 PWs) bands (ev): 1.4293 1.4293 1.4623 1.4623 2.8954 2.8954 3.3069 3.3069 3.4918 3.4918 4.6625 4.6625 13.4093 13.4093 16.1180 16.1180 16.8181 16.8181 25.6692 25.6692 k = 0.1408 0.1992 0.3450 ( 908 PWs) bands (ev): 1.4297 1.4297 1.4635 1.4635 2.9164 2.9164 3.3060 3.3060 3.5033 3.5033 4.7845 4.7845 13.2117 13.2117 15.9470 15.9470 16.6481 16.6481 25.7874 25.7874 k = 0.1444 0.2042 0.3536 ( 908 PWs) bands (ev): 1.4302 1.4302 1.4648 1.4648 2.9353 2.9353 3.3056 3.3056 3.5140 3.5140 4.9110 4.9110 13.0191 13.0191 15.7785 15.7785 16.4800 16.4800 25.9085 25.9085 k = 0.1479 0.2091 0.3622 ( 902 PWs) bands (ev): 1.4308 1.4308 1.4662 1.4662 2.9523 2.9523 3.3057 3.3057 3.5241 3.5241 5.0415 5.0415 12.8318 12.8318 15.6124 15.6124 16.3139 16.3139 26.0326 26.0326 k = 0.1514 0.2141 0.3709 ( 902 PWs) bands (ev): 1.4316 1.4316 1.4678 1.4678 2.9675 2.9675 3.3064 3.3064 3.5336 3.5336 5.1755 5.1755 12.6502 12.6502 15.4488 15.4488 16.1499 16.1499 26.1597 26.1597 k = 0.1549 0.2191 0.3795 ( 902 PWs) bands (ev): 1.4325 1.4325 1.4695 1.4695 2.9809 2.9809 3.3076 3.3076 3.5424 3.5424 5.3125 5.3125 12.4745 12.4745 15.2877 15.2877 15.9879 15.9879 26.2898 26.2898 k = 0.1585 0.2241 0.3881 ( 908 PWs) bands (ev): 1.4335 1.4335 1.4714 1.4714 2.9929 2.9929 3.3093 3.3093 3.5507 3.5507 5.4521 5.4521 12.3052 12.3052 15.1290 15.1290 15.8278 15.8278 26.4228 26.4228 k = 0.1620 0.2291 0.3967 ( 911 PWs) bands (ev): 1.4347 1.4347 1.4734 1.4734 3.0034 3.0034 3.3116 3.3116 3.5584 3.5584 5.5938 5.5938 12.1424 12.1424 14.9728 14.9728 15.6699 15.6699 26.5588 26.5588 k = 0.1655 0.2340 0.4054 ( 911 PWs) bands (ev): 1.4360 1.4360 1.4756 1.4756 3.0125 3.0125 3.3144 3.3144 3.5655 3.5655 5.7372 5.7372 11.9867 11.9867 14.8192 14.8192 15.5142 15.5142 26.6977 26.6977 k = 0.1690 0.2390 0.4140 ( 911 PWs) bands (ev): 1.4375 1.4375 1.4780 1.4780 3.0202 3.0202 3.3178 3.3178 3.5719 3.5719 5.8818 5.8818 11.8385 11.8385 14.6681 14.6681 15.3606 15.3606 26.8396 26.8396 k = 0.1725 0.2440 0.4226 ( 911 PWs) bands (ev): 1.4391 1.4391 1.4805 1.4805 3.0268 3.0268 3.3216 3.3216 3.5778 3.5778 6.0270 6.0270 11.6982 11.6982 14.5196 14.5196 15.2091 15.2091 26.9845 26.9845 k = 0.1761 0.2490 0.4312 ( 908 PWs) bands (ev): 1.4409 1.4409 1.4831 1.4831 3.0321 3.0321 3.3261 3.3261 3.5830 3.5830 6.1722 6.1722 11.5664 11.5664 14.3737 14.3737 15.0598 15.0598 27.1323 27.1323 k = 0.1796 0.2540 0.4399 ( 908 PWs) bands (ev): 1.4429 1.4429 1.4858 1.4858 3.0364 3.0364 3.3310 3.3310 3.5875 3.5875 6.3167 6.3167 11.4436 11.4436 14.2304 14.2304 14.9126 14.9126 27.2830 27.2830 k = 0.1831 0.2589 0.4485 ( 902 PWs) bands (ev): 1.4450 1.4450 1.4886 1.4886 3.0396 3.0396 3.3364 3.3364 3.5913 3.5913 6.4600 6.4600 11.3306 11.3306 14.0899 14.0899 14.7677 14.7677 27.4367 27.4367 k = 0.1866 0.2639 0.4571 ( 901 PWs) bands (ev): 1.4473 1.4473 1.4915 1.4915 3.0417 3.0417 3.3423 3.3423 3.5944 3.5944 6.6011 6.6011 11.2280 11.2280 13.9520 13.9520 14.6251 14.6251 27.5934 27.5934 k = 0.1901 0.2689 0.4657 ( 901 PWs) bands (ev): 1.4497 1.4497 1.4944 1.4944 3.0430 3.0430 3.3488 3.3488 3.5968 3.5968 6.7391 6.7391 11.1367 11.1367 13.8170 13.8170 14.4847 14.4847 27.7530 27.7530 k = 0.1937 0.2739 0.4744 ( 907 PWs) bands (ev): 1.4522 1.4522 1.4973 1.4973 3.0433 3.0433 3.3557 3.3557 3.5984 3.5984 6.8730 6.8730 11.0575 11.0575 13.6848 13.6848 14.3465 14.3465 27.9155 27.9155 k = 0.1972 0.2789 0.4830 ( 907 PWs) bands (ev): 1.4549 1.4549 1.5002 1.5002 3.0429 3.0429 3.3630 3.3630 3.5992 3.5992 7.0018 7.0018 10.9915 10.9915 13.5557 13.5557 14.2108 14.2108 28.0809 28.0809 k = 0.2007 0.2838 0.4916 ( 910 PWs) bands (ev): 1.4577 1.4577 1.5030 1.5030 3.0417 3.0417 3.3709 3.3709 3.5991 3.5991 7.1243 7.1243 10.9396 10.9396 13.4296 13.4296 14.0774 14.0774 28.2493 28.2493 k = 0.2042 0.2888 0.5002 ( 910 PWs) bands (ev): 1.4607 1.4607 1.5056 1.5056 3.0399 3.0399 3.3791 3.3791 3.5983 3.5983 7.2392 7.2392 10.9028 10.9028 13.3068 13.3068 13.9464 13.9464 28.4206 28.4206 k = 0.2077 0.2938 0.5089 ( 910 PWs) bands (ev): 1.4638 1.4638 1.5081 1.5081 3.0375 3.0375 3.3878 3.3878 3.5966 3.5966 7.3455 7.3455 10.8821 10.8821 13.1875 13.1875 13.8179 13.8179 28.5948 28.5948 k = 0.2113 0.2988 0.5175 ( 910 PWs) bands (ev): 1.4670 1.4670 1.5104 1.5104 3.0347 3.0347 3.3968 3.3968 3.5941 3.5941 7.4421 7.4421 10.8781 10.8781 13.0720 13.0720 13.6918 13.6918 28.7719 28.7719 k = 0.2148 0.3038 0.5261 ( 904 PWs) bands (ev): 1.4703 1.4703 1.5124 1.5124 3.0315 3.0315 3.4062 3.4062 3.5908 3.5908 7.5282 7.5282 10.8914 10.8914 12.9605 12.9605 13.5682 13.5682 28.9519 28.9520 k = 0.2183 0.3087 0.5347 ( 904 PWs) bands (ev): 1.4736 1.4736 1.5141 1.5141 3.0281 3.0281 3.4160 3.4160 3.5866 3.5866 7.6031 7.6031 10.9219 10.9219 12.8536 12.8536 13.4472 13.4472 29.1349 29.1349 k = 0.2218 0.3137 0.5434 ( 910 PWs) bands (ev): 1.4771 1.4771 1.5153 1.5153 3.0245 3.0245 3.4260 3.4260 3.5817 3.5817 7.6667 7.6667 10.9689 10.9689 12.7519 12.7519 13.3287 13.3287 29.3207 29.3207 k = 0.2254 0.3187 0.5520 ( 910 PWs) bands (ev): 1.4806 1.4806 1.5162 1.5162 3.0208 3.0208 3.4364 3.4364 3.5759 3.5759 7.7193 7.7193 11.0311 11.0311 12.6566 12.6566 13.2130 13.2130 29.4649 29.4649 k = 0.2289 0.3237 0.5606 ( 910 PWs) bands (ev): 1.4842 1.4842 1.5165 1.5165 3.0173 3.0173 3.4470 3.4470 3.5693 3.5693 7.7613 7.7613 11.1062 11.1062 12.5694 12.5694 13.0999 13.0999 29.5510 29.5510 k = 0.2324 0.3287 0.5692 ( 913 PWs) bands (ev): 1.4879 1.4879 1.5163 1.5163 3.0140 3.0140 3.4578 3.4578 3.5619 3.5619 7.7937 7.7937 11.1907 11.1907 12.4926 12.4926 12.9896 12.9896 29.6334 29.6334 k = 0.2359 0.3336 0.5779 ( 922 PWs) bands (ev): 1.4915 1.4915 1.5156 1.5156 3.0110 3.0110 3.4688 3.4688 3.5538 3.5538 7.8176 7.8176 11.2791 11.2791 12.4306 12.4306 12.8820 12.8820 29.7107 29.7107 k = 0.2394 0.3386 0.5865 ( 928 PWs) bands (ev): 1.4952 1.4952 1.5142 1.5142 3.0085 3.0085 3.4800 3.4800 3.5449 3.5449 7.8342 7.8342 11.3636 11.3636 12.3897 12.3897 12.7773 12.7773 29.7809 29.7809 k = 0.2430 0.3436 0.5951 ( 928 PWs) bands (ev): 1.4989 1.4989 1.5122 1.5122 3.0066 3.0066 3.4912 3.4912 3.5352 3.5352 7.8446 7.8446 11.4339 11.4339 12.3790 12.3790 12.6756 12.6756 29.8406 29.8406 k = 0.2465 0.3486 0.6037 ( 928 PWs) bands (ev): 1.5026 1.5026 1.5095 1.5095 3.0054 3.0054 3.5026 3.5026 3.5249 3.5249 7.8501 7.8501 11.4794 11.4794 12.4080 12.4080 12.5768 12.5768 29.8840 29.8840 k = 0.2500 0.3536 0.6124 ( 928 PWs) bands (ev): 1.5062 1.5062 1.5062 1.5062 3.0049 3.0049 3.5139 3.5139 3.5139 3.5139 7.8517 7.8517 11.4943 11.4943 12.4810 12.4810 12.4810 12.4810 29.9016 29.9016 k = 0.2500 0.3536 0.6124 ( 928 PWs) bands (ev): 1.5062 1.5062 1.5062 1.5062 3.0049 3.0049 3.5139 3.5139 3.5139 3.5139 7.8517 7.8517 11.4943 11.4943 12.4810 12.4810 12.4810 12.4810 29.9016 29.9016 k = 0.2535 0.3436 0.6124 ( 928 PWs) bands (ev): 1.5022 1.5022 1.5098 1.5098 3.0054 3.0054 3.5022 3.5022 3.5252 3.5252 7.8504 7.8504 11.4815 11.4815 12.3883 12.3883 12.5940 12.5940 29.8783 29.8783 k = 0.2570 0.3336 0.6124 ( 928 PWs) bands (ev): 1.4977 1.4977 1.5134 1.5134 3.0068 3.0068 3.4899 3.4899 3.5365 3.5365 7.8469 7.8469 11.4488 11.4488 12.2988 12.2988 12.7384 12.7384 29.7989 29.7989 k = 0.2606 0.3237 0.6124 ( 928 PWs) bands (ev): 1.4925 1.4925 1.5169 1.5169 3.0093 3.0093 3.4770 3.4770 3.5476 3.5476 7.8421 7.8421 11.4036 11.4036 12.2124 12.2124 12.9059 12.9059 29.6617 29.6617 k = 0.2641 0.3137 0.6124 ( 922 PWs) bands (ev): 1.4868 1.4868 1.5203 1.5203 3.0129 3.0129 3.4635 3.4635 3.5586 3.5586 7.8363 7.8363 11.3513 11.3513 12.1294 12.1294 13.0903 13.0903 29.4810 29.4810 k = 0.2676 0.3038 0.6124 ( 922 PWs) bands (ev): 1.4806 1.4806 1.5237 1.5237 3.0176 3.0176 3.4494 3.4494 3.5693 3.5693 7.8301 7.8301 11.2953 11.2953 12.0496 12.0496 13.2875 13.2875 29.2733 29.2733 k = 0.2711 0.2938 0.6124 ( 910 PWs) bands (ev): 1.4739 1.4739 1.5269 1.5269 3.0235 3.0235 3.4347 3.4347 3.5798 3.5798 7.8240 7.8240 11.2381 11.2381 11.9734 11.9734 13.4947 13.4947 29.0498 29.0498 k = 0.2746 0.2838 0.6124 ( 910 PWs) bands (ev): 1.4670 1.4670 1.5301 1.5301 3.0306 3.0306 3.4196 3.4196 3.5900 3.5900 7.8181 7.8181 11.1808 11.1808 11.9005 11.9005 13.7101 13.7101 28.8168 28.8168 k = 0.2782 0.2739 0.6124 ( 910 PWs) bands (ev): 1.4598 1.4598 1.5331 1.5331 3.0389 3.0389 3.4039 3.4039 3.5998 3.5998 7.8128 7.8128 11.1244 11.1244 11.8311 11.8311 13.9321 13.9321 28.5780 28.5780 k = 0.2817 0.2639 0.6124 ( 910 PWs) bands (ev): 1.4525 1.4525 1.5359 1.5359 3.0483 3.0483 3.3878 3.3878 3.6091 3.6091 7.8083 7.8083 11.0697 11.0697 11.7654 11.7654 14.1599 14.1599 28.3356 28.3356 k = 0.2852 0.2540 0.6124 ( 910 PWs) bands (ev): 1.4451 1.4451 1.5386 1.5386 3.0589 3.0589 3.3712 3.3712 3.6180 3.6180 7.8047 7.8047 11.0171 11.0171 11.7032 11.7032 14.3927 14.3927 28.0911 28.0911 k = 0.2887 0.2440 0.6124 ( 904 PWs) bands (ev): 1.4378 1.4378 1.5412 1.5412 3.0707 3.0707 3.3542 3.3542 3.6264 3.6264 7.8021 7.8021 10.9668 10.9668 11.6448 11.6448 14.6297 14.6297 27.8452 27.8452 k = 0.2923 0.2340 0.6124 ( 904 PWs) bands (ev): 1.4306 1.4306 1.5436 1.5436 3.0834 3.0834 3.3369 3.3369 3.6342 3.6342 7.8007 7.8007 10.9192 10.9192 11.5902 11.5902 14.8705 14.8705 27.5987 27.5987 k = 0.2958 0.2241 0.6124 ( 910 PWs) bands (ev): 1.4237 1.4237 1.5458 1.5458 3.0973 3.0973 3.3192 3.3192 3.6414 3.6414 7.8005 7.8005 10.8743 10.8743 11.5393 11.5393 15.1145 15.1145 27.3520 27.3520 k = 0.2993 0.2141 0.6124 ( 910 PWs) bands (ev): 1.4172 1.4172 1.5478 1.5478 3.1121 3.1121 3.3012 3.3012 3.6479 3.6479 7.8015 7.8015 10.8324 10.8324 11.4922 11.4922 15.3614 15.3614 27.1056 27.1056 k = 0.3028 0.2042 0.6124 ( 910 PWs) bands (ev): 1.4112 1.4112 1.5496 1.5496 3.1278 3.1278 3.2829 3.2829 3.6537 3.6537 7.8039 7.8039 10.7935 10.7935 11.4491 11.4491 15.6107 15.6107 26.8597 26.8597 k = 0.3063 0.1942 0.6124 ( 907 PWs) bands (ev): 1.4057 1.4057 1.5512 1.5512 3.1443 3.1443 3.2645 3.2645 3.6589 3.6589 7.8076 7.8076 10.7577 10.7577 11.4098 11.4098 15.8621 15.8621 26.6146 26.6146 k = 0.3099 0.1842 0.6124 ( 913 PWs) bands (ev): 1.4008 1.4008 1.5525 1.5525 3.1617 3.1617 3.2459 3.2459 3.6632 3.6632 7.8127 7.8127 10.7252 10.7252 11.3745 11.3745 16.1151 16.1151 26.3702 26.3702 k = 0.3134 0.1743 0.6124 ( 913 PWs) bands (ev): 1.3966 1.3966 1.5537 1.5537 3.1797 3.1797 3.2272 3.2272 3.6668 3.6668 7.8192 7.8192 10.6958 10.6958 11.3432 11.3432 16.3692 16.3692 26.1271 26.1271 k = 0.3169 0.1643 0.6124 ( 907 PWs) bands (ev): 1.3932 1.3932 1.5546 1.5546 3.1982 3.1982 3.2088 3.2088 3.6696 3.6696 7.8270 7.8270 10.6698 10.6698 11.3159 11.3159 16.6240 16.6240 25.8854 25.8854 k = 0.3204 0.1544 0.6124 ( 913 PWs) bands (ev): 1.3906 1.3906 1.5552 1.5552 3.1894 3.1894 3.2181 3.2181 3.6716 3.6716 7.8364 7.8364 10.6470 10.6470 11.2925 11.2925 16.8788 16.8788 25.6449 25.6449 k = 0.3239 0.1444 0.6124 ( 913 PWs) bands (ev): 1.3889 1.3889 1.5556 1.5556 3.1709 3.1709 3.2379 3.2379 3.6727 3.6727 7.8471 7.8471 10.6275 10.6275 11.2732 11.2732 17.1332 17.1332 25.4063 25.4063 k = 0.3275 0.1344 0.6124 ( 913 PWs) bands (ev): 1.3880 1.3880 1.5557 1.5557 3.1524 3.1524 3.2583 3.2583 3.6730 3.6730 7.8593 7.8593 10.6114 10.6114 11.2579 11.2579 17.3864 17.3864 25.1695 25.1695 k = 0.3310 0.1245 0.6124 ( 901 PWs) bands (ev): 1.3879 1.3879 1.5556 1.5556 3.1342 3.1342 3.2791 3.2791 3.6725 3.6725 7.8730 7.8730 10.5985 10.5985 11.2466 11.2466 17.6374 17.6374 24.9351 24.9351 k = 0.3345 0.1145 0.6124 ( 907 PWs) bands (ev): 1.3888 1.3888 1.5551 1.5551 3.1163 3.1163 3.3002 3.3002 3.6712 3.6712 7.8882 7.8882 10.5889 10.5889 11.2392 11.2392 17.8850 17.8850 24.7031 24.7031 k = 0.3380 0.1046 0.6124 ( 907 PWs) bands (ev): 1.3905 1.3905 1.5544 1.5544 3.0989 3.0989 3.3217 3.3217 3.6691 3.6691 7.9049 7.9049 10.5826 10.5826 11.2358 11.2358 18.1278 18.1278 24.4744 24.4744 k = 0.3415 0.0946 0.6124 ( 907 PWs) bands (ev): 1.3930 1.3930 1.5534 1.5534 3.0820 3.0820 3.3435 3.3435 3.6662 3.6662 7.9232 7.9232 10.5795 10.5795 11.2362 11.2362 18.3640 18.3640 24.2495 24.2495 k = 0.3451 0.0847 0.6124 ( 907 PWs) bands (ev): 1.3962 1.3962 1.5521 1.5521 3.0658 3.0658 3.3655 3.3655 3.6626 3.6626 7.9430 7.9430 10.5795 10.5795 11.2406 11.2406 18.5913 18.5913 24.0295 24.0295 k = 0.3486 0.0747 0.6124 ( 901 PWs) bands (ev): 1.4002 1.4002 1.5505 1.5505 3.0503 3.0503 3.3876 3.3876 3.6582 3.6582 7.9644 7.9644 10.5827 10.5827 11.2487 11.2487 18.8067 18.8067 23.8155 23.8155 k = 0.3521 0.0647 0.6124 ( 901 PWs) bands (ev): 1.4048 1.4048 1.5486 1.5486 3.0358 3.0358 3.4099 3.4099 3.6532 3.6532 7.9874 7.9874 10.5890 10.5890 11.2605 11.2605 19.0063 19.0063 23.6085 23.6085 k = 0.3556 0.0548 0.6124 ( 901 PWs) bands (ev): 1.4099 1.4099 1.5465 1.5465 3.0222 3.0222 3.4322 3.4322 3.6475 3.6475 8.0121 8.0121 10.5983 10.5983 11.2760 11.2760 19.1854 19.1854 23.4096 23.4096 k = 0.3592 0.0448 0.6124 ( 901 PWs) bands (ev): 1.4155 1.4155 1.5440 1.5440 3.0098 3.0098 3.4546 3.4546 3.6412 3.6412 8.0385 8.0385 10.6106 10.6106 11.2951 11.2951 19.3383 19.3383 23.2196 23.2196 k = 0.3627 0.0349 0.6124 ( 898 PWs) bands (ev): 1.4213 1.4213 1.5412 1.5412 2.9986 2.9986 3.4770 3.4770 3.6343 3.6343 8.0666 8.0666 10.6257 10.6257 11.3178 11.3178 19.4586 19.4586 23.0376 23.0376 k = 0.3662 0.0249 0.6124 ( 898 PWs) bands (ev): 1.4274 1.4274 1.5381 1.5381 2.9888 2.9888 3.4994 3.4994 3.6270 3.6270 8.0966 8.0966 10.6436 10.6436 11.3438 11.3438 19.5400 19.5400 22.8615 22.8615 k = 0.3697 0.0149 0.6124 ( 898 PWs) bands (ev): 1.4335 1.4335 1.5347 1.5347 2.9805 2.9805 3.5218 3.5218 3.6192 3.6192 8.1284 8.1284 10.6642 10.6642 11.3732 11.3732 19.5773 19.5773 22.6876 22.6876 k = 0.3732 0.0050 0.6124 ( 898 PWs) bands (ev): 1.4396 1.4396 1.5310 1.5310 2.9739 2.9739 3.5441 3.5441 3.6109 3.6109 8.1622 8.1622 10.6875 10.6875 11.4057 11.4057 19.5680 19.5680 22.5125 22.5125 k = 0.3768-0.0050 0.6124 ( 898 PWs) bands (ev): 1.4455 1.4455 1.5271 1.5271 2.9689 2.9689 3.5663 3.5663 3.6024 3.6024 8.1980 8.1980 10.7133 10.7133 11.4414 11.4414 19.5128 19.5128 22.3343 22.3343 k = 0.3803-0.0149 0.6124 ( 898 PWs) bands (ev): 1.4511 1.4511 1.5229 1.5229 2.9658 2.9658 3.5883 3.5883 3.5935 3.5935 8.2358 8.2358 10.7414 10.7414 11.4801 11.4801 19.4159 19.4159 22.1530 22.1530 k = 0.3838-0.0249 0.6124 ( 898 PWs) bands (ev): 1.4562 1.4562 1.5184 1.5184 2.9646 2.9646 3.5845 3.5845 3.6103 3.6103 8.2757 8.2757 10.7719 10.7719 11.5216 11.5216 19.2831 19.2831 21.9696 21.9696 k = 0.3873-0.0349 0.6124 ( 910 PWs) bands (ev): 1.4608 1.4608 1.5136 1.5136 2.9654 2.9654 3.5752 3.5752 3.6320 3.6320 8.3179 8.3179 10.8045 10.8045 11.5659 11.5659 19.1209 19.1209 21.7850 21.7850 k = 0.3908-0.0448 0.6124 ( 910 PWs) bands (ev): 1.4647 1.4647 1.5087 1.5087 2.9682 2.9682 3.5658 3.5658 3.6536 3.6536 8.3624 8.3624 10.8391 10.8391 11.6128 11.6128 18.9357 18.9357 21.6012 21.6012 k = 0.3944-0.0548 0.6124 ( 910 PWs) bands (ev): 1.4679 1.4679 1.5035 1.5035 2.9730 2.9730 3.5563 3.5563 3.6750 3.6750 8.4092 8.4092 10.8757 10.8757 11.6621 11.6621 18.7327 18.7327 21.4188 21.4188 k = 0.3979-0.0647 0.6124 ( 910 PWs) bands (ev): 1.4703 1.4703 1.4981 1.4981 2.9797 2.9797 3.5469 3.5469 3.6962 3.6962 8.4585 8.4585 10.9140 10.9140 11.7137 11.7137 18.5163 18.5163 21.2385 21.2385 k = 0.4014-0.0747 0.6124 ( 910 PWs) bands (ev): 1.4719 1.4719 1.4925 1.4925 2.9885 2.9885 3.5374 3.5374 3.7171 3.7171 8.5104 8.5104 10.9539 10.9539 11.7675 11.7675 18.2900 18.2900 21.0609 21.0609 k = 0.4049-0.0847 0.6124 ( 916 PWs) bands (ev): 1.4725 1.4725 1.4867 1.4867 2.9991 2.9991 3.5280 3.5280 3.7378 3.7378 8.5650 8.5650 10.9953 10.9953 11.8233 11.8233 18.0565 18.0565 20.8863 20.8863 k = 0.4085-0.0946 0.6124 ( 916 PWs) bands (ev): 1.4723 1.4723 1.4808 1.4808 3.0115 3.0115 3.5187 3.5187 3.7582 3.7582 8.6223 8.6223 11.0379 11.0379 11.8809 11.8809 17.8181 17.8181 20.7151 20.7151 k = 0.4120-0.1046 0.6124 ( 910 PWs) bands (ev): 1.4712 1.4712 1.4748 1.4748 3.0256 3.0256 3.5096 3.5096 3.7784 3.7784 8.6824 8.6824 11.0815 11.0815 11.9402 11.9402 17.5764 17.5764 20.5478 20.5478 k = 0.4155-0.1145 0.6124 ( 904 PWs) bands (ev): 1.4687 1.4687 1.4693 1.4693 3.0411 3.0411 3.5006 3.5006 3.7983 3.7983 8.7455 8.7455 11.1260 11.1260 12.0009 12.0009 17.3329 17.3329 20.3844 20.3844 k = 0.4190-0.1245 0.6124 ( 904 PWs) bands (ev): 1.4625 1.4625 1.4666 1.4666 3.0580 3.0580 3.4919 3.4919 3.8178 3.8178 8.8117 8.8117 11.1712 11.1712 12.0629 12.0629 17.0886 17.0886 20.2250 20.2250 k = 0.4225-0.1344 0.6124 ( 904 PWs) bands (ev): 1.4563 1.4563 1.4632 1.4632 3.0761 3.0761 3.4834 3.4834 3.8371 3.8371 8.8809 8.8809 11.2167 11.2167 12.1259 12.1259 16.8445 16.8445 20.0698 20.0698 k = 0.4261-0.1444 0.6124 ( 904 PWs) bands (ev): 1.4501 1.4501 1.4591 1.4591 3.0951 3.0951 3.4752 3.4752 3.8560 3.8560 8.9534 8.9534 11.2624 11.2624 12.1897 12.1897 16.6014 16.6014 19.9191 19.9191 k = 0.4296-0.1544 0.6124 ( 898 PWs) bands (ev): 1.4439 1.4439 1.4545 1.4545 3.1148 3.1148 3.4673 3.4673 3.8745 3.8745 9.0292 9.0292 11.3080 11.3080 12.2542 12.2542 16.3601 16.3601 19.7732 19.7732 k = 0.4331-0.1643 0.6124 ( 898 PWs) bands (ev): 1.4378 1.4378 1.4493 1.4493 3.1350 3.1350 3.4597 3.4597 3.8926 3.8926 9.1083 9.1083 11.3532 11.3532 12.3189 12.3189 16.1211 16.1211 19.6320 19.6320 k = 0.4366-0.1743 0.6124 ( 898 PWs) bands (ev): 1.4317 1.4317 1.4438 1.4438 3.1555 3.1555 3.4524 3.4524 3.9102 3.9102 9.1908 9.1908 11.3975 11.3975 12.3837 12.3837 15.8851 15.8851 19.4959 19.4959 k = 0.4401-0.1842 0.6124 ( 895 PWs) bands (ev): 1.4257 1.4257 1.4381 1.4381 3.1762 3.1762 3.4455 3.4455 3.9274 3.9274 9.2768 9.2768 11.4408 11.4408 12.4484 12.4484 15.6527 15.6527 19.3650 19.3650 k = 0.4437-0.1942 0.6124 ( 895 PWs) bands (ev): 1.4199 1.4199 1.4321 1.4321 3.1967 3.1967 3.4390 3.4390 3.9440 3.9440 9.3662 9.3662 11.4825 11.4825 12.5124 12.5124 15.4244 15.4244 19.2396 19.2396 k = 0.4472-0.2042 0.6124 ( 895 PWs) bands (ev): 1.4143 1.4143 1.4260 1.4260 3.2168 3.2168 3.4328 3.4328 3.9601 3.9601 9.4591 9.4591 11.5222 11.5222 12.5757 12.5757 15.2008 15.2008 19.1200 19.1200 k = 0.4507-0.2141 0.6124 ( 895 PWs) bands (ev): 1.4088 1.4088 1.4198 1.4198 3.2365 3.2365 3.4270 3.4270 3.9756 3.9756 9.5554 9.5554 11.5593 11.5593 12.6377 12.6377 14.9827 14.9827 19.0063 19.0063 k = 0.4542-0.2241 0.6124 ( 889 PWs) bands (ev): 1.4036 1.4036 1.4138 1.4138 3.2555 3.2555 3.4216 3.4216 3.9904 3.9904 9.6550 9.6550 11.5933 11.5933 12.6982 12.6982 14.7706 14.7706 18.8990 18.8990 k = 0.4577-0.2340 0.6124 ( 889 PWs) bands (ev): 1.3987 1.3987 1.4078 1.4078 3.2737 3.2737 3.4166 3.4166 4.0045 4.0045 9.7578 9.7578 11.6235 11.6235 12.7567 12.7567 14.5656 14.5656 18.7979 18.7979 k = 0.4613-0.2440 0.6124 ( 883 PWs) bands (ev): 1.3941 1.3941 1.4021 1.4021 3.2908 3.2908 3.4120 3.4120 4.0178 4.0178 9.8635 9.8635 11.6491 11.6491 12.8129 12.8129 14.3684 14.3684 18.7038 18.7038 k = 0.4648-0.2540 0.6124 ( 883 PWs) bands (ev): 1.3897 1.3897 1.3967 1.3967 3.3069 3.3069 3.4078 3.4078 4.0302 4.0302 9.9720 9.9720 11.6692 11.6692 12.8663 12.8663 14.1803 14.1803 18.6164 18.6164 k = 0.4683-0.2639 0.6124 ( 880 PWs) bands (ev): 1.3857 1.3857 1.3915 1.3915 3.3217 3.3217 3.4040 3.4040 4.0417 4.0417 10.0827 10.0827 11.6827 11.6827 12.9164 12.9164 14.0026 14.0026 18.5364 18.5364 k = 0.4718-0.2739 0.6124 ( 880 PWs) bands (ev): 1.3821 1.3821 1.3868 1.3868 3.3352 3.3352 3.4006 3.4006 4.0523 4.0523 10.1951 10.1951 11.6886 11.6886 12.9629 12.9629 13.8369 13.8369 18.4639 18.4639 k = 0.4754-0.2838 0.6124 ( 886 PWs) bands (ev): 1.3788 1.3788 1.3825 1.3825 3.3473 3.3473 3.3976 3.3976 4.0617 4.0617 10.3084 10.3084 11.6858 11.6858 13.0053 13.0053 13.6850 13.6850 18.3990 18.4309 k = 0.4789-0.2938 0.6124 ( 886 PWs) bands (ev): 1.3759 1.3759 1.3787 1.3787 3.3579 3.3579 3.3950 3.3950 4.0701 4.0701 10.4215 10.4215 11.6733 11.6733 13.0430 13.0430 13.5489 13.5489 18.3423 18.3664 k = 0.4824-0.3038 0.6124 ( 886 PWs) bands (ev): 1.3735 1.3735 1.3755 1.3755 3.3670 3.3670 3.3929 3.3929 4.0772 4.0772 10.5327 10.5327 11.6506 11.6506 13.0758 13.0758 13.4305 13.4305 18.2940 18.3111 k = 0.4859-0.3137 0.6124 ( 892 PWs) bands (ev): 1.3714 1.3714 1.3727 1.3727 3.3745 3.3745 3.3911 3.3911 4.0832 4.0832 10.6396 10.6396 11.6182 11.6182 13.1033 13.1033 13.3317 13.3317 18.2648 18.2652 k = 0.4894-0.3237 0.6124 ( 898 PWs) bands (ev): 1.3698 1.3698 1.3706 1.3706 3.3803 3.3803 3.3897 3.3897 4.0878 4.0878 10.7381 10.7381 11.5787 11.5787 13.1250 13.1250 13.2540 13.2540 18.2287 18.2289 k = 0.4930-0.3336 0.6124 ( 898 PWs) bands (ev): 1.3687 1.3687 1.3690 1.3690 3.3845 3.3845 3.3887 3.3887 4.0912 4.0912 10.8218 10.8218 11.5374 11.5374 13.1407 13.1407 13.1982 13.1982 18.2026 18.2029 k = 0.4965-0.3436 0.6124 ( 904 PWs) bands (ev): 1.3680 1.3680 1.3681 1.3681 3.3870 3.3870 3.3881 3.3881 4.0932 4.0932 10.8807 10.8807 11.5041 11.5041 13.1502 13.1502 13.1646 13.1646 18.1870 18.1872 k = 0.5000-0.3536 0.6124 ( 904 PWs) bands (ev): 1.3678 1.3678 1.3678 1.3678 3.3879 3.3879 3.3879 3.3879 4.0939 4.0939 10.9025 10.9025 11.4909 11.4909 13.1534 13.1534 13.1534 13.1534 18.1819 18.1819 k = 0.2500 0.3536 0.6124 ( 928 PWs) bands (ev): 1.5062 1.5062 1.5062 1.5062 3.0049 3.0049 3.5139 3.5139 3.5139 3.5139 7.8517 7.8517 11.4943 11.4943 12.4810 12.4810 12.4810 12.4810 29.9016 29.9016 k = 0.2439 0.3449 0.6124 ( 928 PWs) bands (ev): 1.5024 1.5024 1.5097 1.5097 3.0054 3.0054 3.5024 3.5024 3.5251 3.5251 7.8503 7.8503 11.4803 11.4803 12.3985 12.3985 12.5852 12.5852 29.8815 29.8815 k = 0.2378 0.3363 0.6124 ( 928 PWs) bands (ev): 1.4983 1.4983 1.5127 1.5127 3.0067 3.0067 3.4905 3.4905 3.5359 3.5359 7.8459 7.8459 11.4389 11.4389 12.3421 12.3421 12.7061 12.7061 29.8235 29.8235 k = 0.2317 0.3277 0.6124 ( 928 PWs) bands (ev): 1.4940 1.4940 1.5154 1.5154 3.0090 3.0090 3.4784 3.4784 3.5464 3.5464 7.8388 7.8388 11.3725 11.3725 12.3136 12.3136 12.8394 12.8394 29.7318 29.7318 k = 0.2256 0.3191 0.6124 ( 922 PWs) bands (ev): 1.4894 1.4894 1.5175 1.5175 3.0121 3.0121 3.4659 3.4659 3.5566 3.5566 7.8290 7.8290 11.2854 11.2854 12.3117 12.3117 12.9819 12.9819 29.6072 29.6072 k = 0.2195 0.3104 0.6124 ( 918 PWs) bands (ev): 1.4847 1.4847 1.5192 1.5192 3.0160 3.0160 3.4531 3.4531 3.5665 3.5665 7.8168 7.8168 11.1830 11.1830 12.3330 12.3330 13.1313 13.1313 29.4460 29.4460 k = 0.2134 0.3018 0.6124 ( 914 PWs) bands (ev): 1.4798 1.4798 1.5202 1.5202 3.0208 3.0208 3.4401 3.4401 3.5761 3.5761 7.8024 7.8024 11.0702 11.0702 12.3738 12.3738 13.2860 13.2860 29.2504 29.2504 k = 0.2073 0.2932 0.6124 ( 910 PWs) bands (ev): 1.4749 1.4749 1.5207 1.5207 3.0264 3.0264 3.4269 3.4269 3.5855 3.5855 7.7861 7.7861 10.9507 10.9507 12.4309 12.4309 13.4452 13.4452 29.0335 29.0335 k = 0.2012 0.2846 0.6124 ( 914 PWs) bands (ev): 1.4699 1.4699 1.5205 1.5205 3.0328 3.0328 3.4135 3.4135 3.5947 3.5947 7.7682 7.7682 10.8272 10.8272 12.5021 12.5021 13.6078 13.6078 28.8071 28.8071 k = 0.1951 0.2759 0.6124 ( 910 PWs) bands (ev): 1.4649 1.4649 1.5197 1.5197 3.0400 3.0400 3.4000 3.4000 3.6038 3.6038 7.7490 7.7490 10.7017 10.7017 12.5855 12.5855 13.7735 13.7735 28.5770 28.5770 k = 0.1890 0.2673 0.6124 ( 910 PWs) bands (ev): 1.4599 1.4599 1.5182 1.5182 3.0479 3.0479 3.3864 3.3864 3.6128 3.6128 7.7288 7.7288 10.5753 10.5753 12.6799 12.6799 13.9417 13.9417 28.3459 28.3459 k = 0.1829 0.2587 0.6124 ( 910 PWs) bands (ev): 1.4549 1.4549 1.5160 1.5160 3.0564 3.0564 3.3728 3.3728 3.6218 3.6218 7.7079 7.7079 10.4490 10.4490 12.7841 12.7841 14.1122 14.1122 28.1150 28.1150 k = 0.1768 0.2501 0.6124 ( 910 PWs) bands (ev): 1.4500 1.4500 1.5131 1.5131 3.0655 3.0655 3.3592 3.3592 3.6308 3.6308 7.6865 7.6865 10.3234 10.3234 12.8974 12.8974 14.2846 14.2846 27.8847 27.8847 k = 0.1707 0.2415 0.6124 ( 910 PWs) bands (ev): 1.4452 1.4452 1.5094 1.5094 3.0752 3.0752 3.3457 3.3457 3.6398 3.6398 7.6649 7.6649 10.1991 10.1991 13.0190 13.0190 14.4588 14.4588 27.6553 27.6553 k = 0.1646 0.2328 0.6124 ( 910 PWs) bands (ev): 1.4405 1.4405 1.5051 1.5051 3.0852 3.0852 3.3324 3.3324 3.6491 3.6491 7.6433 7.6433 10.0764 10.0764 13.1481 13.1481 14.6345 14.6345 27.4269 27.4269 k = 0.1585 0.2242 0.6124 ( 906 PWs) bands (ev): 1.4358 1.4358 1.5001 1.5001 3.0957 3.0957 3.3193 3.3193 3.6585 3.6585 7.6219 7.6219 9.9556 9.9556 13.2844 13.2844 14.8115 14.8115 27.1996 27.1996 k = 0.1524 0.2156 0.6124 ( 900 PWs) bands (ev): 1.4313 1.4313 1.4945 1.4945 3.1064 3.1064 3.3065 3.3065 3.6683 3.6683 7.6010 7.6010 9.8371 9.8371 13.4271 13.4271 14.9897 14.9897 26.9730 26.9731 k = 0.1463 0.2070 0.6124 ( 900 PWs) bands (ev): 1.4269 1.4269 1.4883 1.4883 3.1172 3.1172 3.2940 3.2940 3.6784 3.6784 7.5805 7.5805 9.7210 9.7210 13.5757 13.5757 15.1689 15.1689 26.7469 26.7469 k = 0.1402 0.1983 0.6124 ( 900 PWs) bands (ev): 1.4227 1.4227 1.4815 1.4815 3.1280 3.1280 3.2819 3.2819 3.6889 3.6889 7.5606 7.5606 9.6074 9.6074 13.7299 13.7299 15.3488 15.3488 26.5206 26.5206 k = 0.1341 0.1897 0.6124 ( 898 PWs) bands (ev): 1.4186 1.4186 1.4742 1.4742 3.1387 3.1387 3.2703 3.2703 3.6998 3.6998 7.5415 7.5415 9.4968 9.4968 13.8889 13.8889 15.5292 15.5292 26.2931 26.2931 k = 0.1280 0.1811 0.6124 ( 900 PWs) bands (ev): 1.4147 1.4147 1.4665 1.4665 3.1491 3.1491 3.2594 3.2594 3.7112 3.7112 7.5233 7.5233 9.3891 9.3891 14.0525 14.0525 15.7101 15.7101 26.0628 26.0628 k = 0.1220 0.1725 0.6124 ( 900 PWs) bands (ev): 1.4109 1.4109 1.4584 1.4584 3.1590 3.1590 3.2492 3.2492 3.7232 3.7232 7.5058 7.5058 9.2846 9.2846 14.2201 14.2201 15.8911 15.8911 25.8272 25.8272 k = 0.1159 0.1638 0.6124 ( 900 PWs) bands (ev): 1.4072 1.4072 1.4501 1.4501 3.1680 3.1680 3.2401 3.2401 3.7356 3.7356 7.4894 7.4894 9.1834 9.1834 14.3911 14.3911 16.0720 16.0720 25.5839 25.5839 k = 0.1098 0.1552 0.6124 ( 904 PWs) bands (ev): 1.4036 1.4036 1.4416 1.4416 3.1755 3.1755 3.2325 3.2325 3.7485 3.7485 7.4738 7.4738 9.0858 9.0858 14.5650 14.5650 16.2524 16.2524 25.3324 25.3324 k = 0.1037 0.1466 0.6124 ( 904 PWs) bands (ev): 1.4001 1.4001 1.4330 1.4330 3.1807 3.1807 3.2274 3.2274 3.7618 3.7618 7.4593 7.4593 8.9918 8.9918 14.7414 14.7414 16.4322 16.4322 25.0756 25.0756 k = 0.0976 0.1380 0.6124 ( 904 PWs) bands (ev): 1.3967 1.3967 1.4246 1.4246 3.1823 3.1823 3.2259 3.2259 3.7756 3.7756 7.4457 7.4457 8.9018 8.9018 14.9195 14.9195 16.6110 16.6110 24.8162 24.8162 k = 0.0915 0.1293 0.6124 ( 904 PWs) bands (ev): 1.3931 1.3931 1.4164 1.4164 3.1803 3.1803 3.2279 3.2279 3.7897 3.7897 7.4331 7.4331 8.8158 8.8158 15.0986 15.0986 16.7883 16.7883 24.5571 24.5571 k = 0.0854 0.1207 0.6124 ( 908 PWs) bands (ev): 1.3892 1.3892 1.4089 1.4089 3.1759 3.1759 3.2323 3.2323 3.8040 3.8040 7.4214 7.4214 8.7340 8.7340 15.2781 15.2781 16.9635 16.9635 24.3002 24.3002 k = 0.0793 0.1121 0.6124 ( 908 PWs) bands (ev): 1.3847 1.3847 1.4023 1.4023 3.1705 3.1705 3.2377 3.2377 3.8183 3.8183 7.4107 7.4107 8.6567 8.6567 15.4570 15.4570 17.1363 17.1363 24.0474 24.0474 k = 0.0732 0.1035 0.6124 ( 900 PWs) bands (ev): 1.3794 1.3794 1.3970 1.3970 3.1649 3.1649 3.2433 3.2433 3.8326 3.8326 7.4010 7.4010 8.5840 8.5840 15.6343 15.6343 17.3059 17.3059 23.8000 23.8000 k = 0.0671 0.0949 0.6124 ( 900 PWs) bands (ev): 1.3733 1.3733 1.3930 1.3930 3.1593 3.1593 3.2487 3.2487 3.8467 3.8467 7.3922 7.3922 8.5162 8.5162 15.8090 15.8090 17.4714 17.4714 23.5593 23.5593 k = 0.0610 0.0862 0.6124 ( 904 PWs) bands (ev): 1.3669 1.3669 1.3900 1.3900 3.1540 3.1540 3.2538 3.2538 3.8604 3.8604 7.3843 7.3843 8.4533 8.4533 15.9796 15.9796 17.6319 17.6319 23.3267 23.3267 k = 0.0549 0.0776 0.6124 ( 904 PWs) bands (ev): 1.3605 1.3605 1.3875 1.3875 3.1491 3.1491 3.2584 3.2584 3.8736 3.8736 7.3772 7.3772 8.3957 8.3957 16.1446 16.1446 17.7864 17.7864 23.1041 23.1041 k = 0.0488 0.0690 0.6124 ( 898 PWs) bands (ev): 1.3544 1.3544 1.3856 1.3856 3.1446 3.1446 3.2626 3.2626 3.8859 3.8859 7.3710 7.3710 8.3435 8.3435 16.3024 16.3024 17.9336 17.9336 22.8936 22.8936 k = 0.0427 0.0604 0.6124 ( 898 PWs) bands (ev): 1.3487 1.3487 1.3840 1.3840 3.1407 3.1407 3.2662 3.2662 3.8974 3.8974 7.3657 7.3657 8.2970 8.2970 16.4507 16.4507 18.0716 18.0716 22.6967 22.6967 k = 0.0366 0.0517 0.6124 ( 898 PWs) bands (ev): 1.3437 1.3437 1.3826 1.3826 3.1372 3.1372 3.2694 3.2694 3.9077 3.9077 7.3611 7.3611 8.2562 8.2562 16.5873 16.5873 18.1988 18.1988 22.5163 22.5163 k = 0.0305 0.0431 0.6124 ( 902 PWs) bands (ev): 1.3393 1.3393 1.3815 1.3815 3.1343 3.1343 3.2720 3.2720 3.9168 3.9168 7.3572 7.3572 8.2213 8.2213 16.7096 16.7096 18.3129 18.3129 22.3551 22.3551 k = 0.0244 0.0345 0.6124 ( 902 PWs) bands (ev): 1.3356 1.3356 1.3806 1.3806 3.1319 3.1319 3.2741 3.2741 3.9244 3.9244 7.3542 7.3542 8.1926 8.1926 16.8149 16.8149 18.4116 18.4116 22.2164 22.2164 k = 0.0183 0.0259 0.6124 ( 902 PWs) bands (ev): 1.3327 1.3327 1.3799 1.3799 3.1300 3.1300 3.2758 3.2758 3.9305 3.9305 7.3518 7.3518 8.1701 8.1701 16.9005 16.9005 18.4922 18.4922 22.1036 22.1036 k = 0.0122 0.0172 0.6124 ( 898 PWs) bands (ev): 1.3306 1.3306 1.3795 1.3795 3.1287 3.1287 3.2770 3.2770 3.9349 3.9349 7.3501 7.3501 8.1540 8.1540 16.9638 16.9638 18.5521 18.5521 22.0200 22.0200 k = 0.0061 0.0086 0.6124 ( 886 PWs) bands (ev): 1.3293 1.3293 1.3792 1.3792 3.1279 3.1279 3.2777 3.2777 3.9376 3.9376 7.3491 7.3491 8.1442 8.1442 17.0027 17.0027 18.5892 18.5892 21.9688 21.9688 k = 0.0000 0.0000 0.6124 ( 886 PWs) bands (ev): 1.3289 1.3289 1.3791 1.3791 3.1276 3.1276 3.2779 3.2779 3.9385 3.9385 7.3488 7.3488 8.1410 8.1410 17.0159 17.0159 18.6017 18.6017 21.9514 21.9514 Writing output data file Hg.save init_run : 0.07s CPU 0.20s WALL ( 1 calls) electrons : 41.44s CPU 42.61s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 41.44s CPU 42.60s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.01s CPU 0.02s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.01s WALL ( 387 calls) cegterg : 39.42s CPU 40.32s WALL ( 660 calls) Called by sum_band: Called by *egterg: h_psi : 15.40s CPU 15.86s WALL ( 11008 calls) s_psi : 0.45s CPU 0.48s WALL ( 11008 calls) g_psi : 0.03s CPU 0.04s WALL ( 9961 calls) cdiaghg : 21.70s CPU 22.11s WALL ( 10348 calls) cegterg:over : 1.02s CPU 1.12s WALL ( 9961 calls) cegterg:upda : 0.87s CPU 0.89s WALL ( 9961 calls) cegterg:last : 0.48s CPU 0.44s WALL ( 1723 calls) cdiaghg:chol : 1.18s CPU 1.19s WALL ( 10348 calls) cdiaghg:inve : 0.24s CPU 0.25s WALL ( 10348 calls) cdiaghg:para : 1.47s CPU 1.59s WALL ( 20696 calls) Called by h_psi: h_psi:vloc : 14.26s CPU 14.65s WALL ( 11008 calls) h_psi:vnl : 1.11s CPU 1.17s WALL ( 11008 calls) add_vuspsi : 0.61s CPU 0.60s WALL ( 11008 calls) General routines calbec : 0.48s CPU 0.55s WALL ( 11008 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 13.04s CPU 13.36s WALL ( 409496 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.06s CPU 0.14s WALL ( 774 calls) Parallel routines fft_scatter : 7.32s CPU 7.41s WALL ( 409519 calls) PWSCF : 47.37s CPU 59.17s WALL This run was terminated on: 19:45: 4 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=