Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:24:16 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: ./ZrBe5.save/ file Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 124 46 13 5116 1150 179 Max 125 47 14 5119 1164 182 Sum 4471 1663 475 184231 41647 6519 bravais-lattice index = 14 lattice parameter (alat) = 8.6247 a.u. unit-cell volume = 424.2494 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 81.0000 Ry charge density cutoff = 871.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.624709 celldm(2)= 1.000000 celldm(3)= 0.763585 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.763585 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.309613 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Be read from file: /users/gautes/Pseudo/Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 56f92c253d4d86db330921f37562b9e7 Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Be 4.00 9.01220 Be( 1.00) 24 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 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 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 = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 365 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027397 k( 2) = ( 0.0125000 0.0072169 -0.0000000), wk = 0.0027397 k( 3) = ( 0.0250000 0.0144338 -0.0000000), wk = 0.0027397 k( 4) = ( 0.0375000 0.0216506 -0.0000000), wk = 0.0027397 k( 5) = ( 0.0500000 0.0288675 -0.0000000), wk = 0.0027397 k( 6) = ( 0.0625000 0.0360844 -0.0000000), wk = 0.0027397 k( 7) = ( 0.0750000 0.0433013 -0.0000000), wk = 0.0027397 k( 8) = ( 0.0875000 0.0505181 -0.0000000), wk = 0.0027397 k( 9) = ( 0.1000000 0.0577350 -0.0000000), wk = 0.0027397 k( 10) = ( 0.1125000 0.0649519 -0.0000000), wk = 0.0027397 k( 11) = ( 0.1250000 0.0721688 -0.0000000), wk = 0.0027397 k( 12) = ( 0.1375000 0.0793857 -0.0000000), wk = 0.0027397 k( 13) = ( 0.1500000 0.0866025 -0.0000000), wk = 0.0027397 k( 14) = ( 0.1625000 0.0938194 -0.0000000), wk = 0.0027397 k( 15) = ( 0.1750000 0.1010363 -0.0000000), wk = 0.0027397 k( 16) = ( 0.1875000 0.1082532 -0.0000000), wk = 0.0027397 k( 17) = ( 0.2000000 0.1154701 -0.0000000), wk = 0.0027397 k( 18) = ( 0.2125000 0.1226869 -0.0000000), wk = 0.0027397 k( 19) = ( 0.2250000 0.1299038 -0.0000000), wk = 0.0027397 k( 20) = ( 0.2375000 0.1371207 -0.0000000), wk = 0.0027397 k( 21) = ( 0.2500000 0.1443376 -0.0000000), wk = 0.0027397 k( 22) = ( 0.2625000 0.1515544 -0.0000000), wk = 0.0027397 k( 23) = ( 0.2750000 0.1587713 -0.0000000), wk = 0.0027397 k( 24) = ( 0.2875000 0.1659882 -0.0000000), wk = 0.0027397 k( 25) = ( 0.3000000 0.1732051 -0.0000000), wk = 0.0027397 k( 26) = ( 0.3125000 0.1804220 -0.0000000), wk = 0.0027397 k( 27) = ( 0.3250000 0.1876388 -0.0000000), wk = 0.0027397 k( 28) = ( 0.3375000 0.1948557 -0.0000000), wk = 0.0027397 k( 29) = ( 0.3500000 0.2020726 -0.0000000), wk = 0.0027397 k( 30) = ( 0.3625000 0.2092895 -0.0000000), wk = 0.0027397 k( 31) = ( 0.3750000 0.2165064 -0.0000000), wk = 0.0027397 k( 32) = ( 0.3875000 0.2237232 -0.0000000), wk = 0.0027397 k( 33) = ( 0.4000000 0.2309401 -0.0000000), wk = 0.0027397 k( 34) = ( 0.4125000 0.2381570 -0.0000000), wk = 0.0027397 k( 35) = ( 0.4250000 0.2453739 -0.0000000), wk = 0.0027397 k( 36) = ( 0.4375000 0.2525907 -0.0000000), wk = 0.0027397 k( 37) = ( 0.4500000 0.2598076 -0.0000000), wk = 0.0027397 k( 38) = ( 0.4625000 0.2670245 -0.0000000), wk = 0.0027397 k( 39) = ( 0.4750000 0.2742414 -0.0000000), wk = 0.0027397 k( 40) = ( 0.4875000 0.2814583 -0.0000000), wk = 0.0027397 k( 41) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0027397 k( 42) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0027397 k( 43) = ( 0.4927536 0.3012262 -0.0000000), wk = 0.0027397 k( 44) = ( 0.4855073 0.3137773 -0.0000000), wk = 0.0027397 k( 45) = ( 0.4782609 0.3263284 -0.0000000), wk = 0.0027397 k( 46) = ( 0.4710145 0.3388795 -0.0000000), wk = 0.0027397 k( 47) = ( 0.4637681 0.3514306 -0.0000000), wk = 0.0027397 k( 48) = ( 0.4565217 0.3639817 -0.0000000), wk = 0.0027397 k( 49) = ( 0.4492754 0.3765328 -0.0000000), wk = 0.0027397 k( 50) = ( 0.4420290 0.3890839 -0.0000000), wk = 0.0027397 k( 51) = ( 0.4347826 0.4016350 -0.0000000), wk = 0.0027397 k( 52) = ( 0.4275362 0.4141861 -0.0000000), wk = 0.0027397 k( 53) = ( 0.4202899 0.4267372 -0.0000000), wk = 0.0027397 k( 54) = ( 0.4130435 0.4392882 -0.0000000), wk = 0.0027397 k( 55) = ( 0.4057971 0.4518393 -0.0000000), wk = 0.0027397 k( 56) = ( 0.3985507 0.4643904 -0.0000000), wk = 0.0027397 k( 57) = ( 0.3913044 0.4769415 -0.0000000), wk = 0.0027397 k( 58) = ( 0.3840580 0.4894926 -0.0000000), wk = 0.0027397 k( 59) = ( 0.3768116 0.5020437 -0.0000000), wk = 0.0027397 k( 60) = ( 0.3695652 0.5145948 -0.0000000), wk = 0.0027397 k( 61) = ( 0.3623188 0.5271459 -0.0000000), wk = 0.0027397 k( 62) = ( 0.3550725 0.5396970 -0.0000000), wk = 0.0027397 k( 63) = ( 0.3478261 0.5522481 -0.0000000), wk = 0.0027397 k( 64) = ( 0.3405797 0.5647992 -0.0000000), wk = 0.0027397 k( 65) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0027397 k( 66) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0027397 k( 67) = ( 0.3260870 0.5647992 -0.0000000), wk = 0.0027397 k( 68) = ( 0.3188406 0.5522481 -0.0000000), wk = 0.0027397 k( 69) = ( 0.3115942 0.5396970 -0.0000000), wk = 0.0027397 k( 70) = ( 0.3043478 0.5271459 -0.0000000), wk = 0.0027397 k( 71) = ( 0.2971014 0.5145948 -0.0000000), wk = 0.0027397 k( 72) = ( 0.2898551 0.5020437 -0.0000000), wk = 0.0027397 k( 73) = ( 0.2826087 0.4894926 -0.0000000), wk = 0.0027397 k( 74) = ( 0.2753623 0.4769415 -0.0000000), wk = 0.0027397 k( 75) = ( 0.2681159 0.4643904 -0.0000000), wk = 0.0027397 k( 76) = ( 0.2608696 0.4518393 -0.0000000), wk = 0.0027397 k( 77) = ( 0.2536232 0.4392883 -0.0000000), wk = 0.0027397 k( 78) = ( 0.2463768 0.4267372 -0.0000000), wk = 0.0027397 k( 79) = ( 0.2391304 0.4141861 -0.0000000), wk = 0.0027397 k( 80) = ( 0.2318841 0.4016350 -0.0000000), wk = 0.0027397 k( 81) = ( 0.2246377 0.3890839 -0.0000000), wk = 0.0027397 k( 82) = ( 0.2173913 0.3765328 -0.0000000), wk = 0.0027397 k( 83) = ( 0.2101449 0.3639817 -0.0000000), wk = 0.0027397 k( 84) = ( 0.2028986 0.3514306 -0.0000000), wk = 0.0027397 k( 85) = ( 0.1956522 0.3388795 -0.0000000), wk = 0.0027397 k( 86) = ( 0.1884058 0.3263284 -0.0000000), wk = 0.0027397 k( 87) = ( 0.1811594 0.3137773 -0.0000000), wk = 0.0027397 k( 88) = ( 0.1739130 0.3012262 -0.0000000), wk = 0.0027397 k( 89) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0027397 k( 90) = ( 0.1594203 0.2761240 -0.0000000), wk = 0.0027397 k( 91) = ( 0.1521739 0.2635729 -0.0000000), wk = 0.0027397 k( 92) = ( 0.1449275 0.2510219 -0.0000000), wk = 0.0027397 k( 93) = ( 0.1376812 0.2384708 -0.0000000), wk = 0.0027397 k( 94) = ( 0.1304348 0.2259197 -0.0000000), wk = 0.0027397 k( 95) = ( 0.1231884 0.2133686 -0.0000000), wk = 0.0027397 k( 96) = ( 0.1159420 0.2008175 -0.0000000), wk = 0.0027397 k( 97) = ( 0.1086957 0.1882664 -0.0000000), wk = 0.0027397 k( 98) = ( 0.1014493 0.1757153 -0.0000000), wk = 0.0027397 k( 99) = ( 0.0942029 0.1631642 -0.0000000), wk = 0.0027397 k( 100) = ( 0.0869565 0.1506131 -0.0000000), wk = 0.0027397 k( 101) = ( 0.0797101 0.1380620 -0.0000000), wk = 0.0027397 k( 102) = ( 0.0724638 0.1255109 -0.0000000), wk = 0.0027397 k( 103) = ( 0.0652174 0.1129598 -0.0000000), wk = 0.0027397 k( 104) = ( 0.0579710 0.1004087 -0.0000000), wk = 0.0027397 k( 105) = ( 0.0507246 0.0878577 -0.0000000), wk = 0.0027397 k( 106) = ( 0.0434783 0.0753066 -0.0000000), wk = 0.0027397 k( 107) = ( 0.0362319 0.0627555 -0.0000000), wk = 0.0027397 k( 108) = ( 0.0289855 0.0502044 -0.0000000), wk = 0.0027397 k( 109) = ( 0.0217391 0.0376533 -0.0000000), wk = 0.0027397 k( 110) = ( 0.0144928 0.0251022 -0.0000000), wk = 0.0027397 k( 111) = ( 0.0072464 0.0125511 -0.0000000), wk = 0.0027397 k( 112) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027397 k( 113) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027397 k( 114) = ( 0.0000000 0.0000000 0.0142349), wk = 0.0027397 k( 115) = ( 0.0000000 0.0000000 0.0284698), wk = 0.0027397 k( 116) = ( 0.0000000 0.0000000 0.0427048), wk = 0.0027397 k( 117) = ( 0.0000000 0.0000000 0.0569397), wk = 0.0027397 k( 118) = ( 0.0000000 0.0000000 0.0711746), wk = 0.0027397 k( 119) = ( 0.0000000 0.0000000 0.0854095), wk = 0.0027397 k( 120) = ( 0.0000000 0.0000000 0.0996444), wk = 0.0027397 k( 121) = ( 0.0000000 0.0000000 0.1138794), wk = 0.0027397 k( 122) = ( 0.0000000 0.0000000 0.1281143), wk = 0.0027397 k( 123) = ( 0.0000000 0.0000000 0.1423492), wk = 0.0027397 k( 124) = ( 0.0000000 0.0000000 0.1565841), wk = 0.0027397 k( 125) = ( 0.0000000 0.0000000 0.1708190), wk = 0.0027397 k( 126) = ( 0.0000000 0.0000000 0.1850540), wk = 0.0027397 k( 127) = ( 0.0000000 0.0000000 0.1992889), wk = 0.0027397 k( 128) = ( 0.0000000 0.0000000 0.2135238), wk = 0.0027397 k( 129) = ( 0.0000000 0.0000000 0.2277587), wk = 0.0027397 k( 130) = ( 0.0000000 0.0000000 0.2419936), wk = 0.0027397 k( 131) = ( 0.0000000 0.0000000 0.2562286), wk = 0.0027397 k( 132) = ( 0.0000000 0.0000000 0.2704635), wk = 0.0027397 k( 133) = ( 0.0000000 0.0000000 0.2846984), wk = 0.0027397 k( 134) = ( 0.0000000 0.0000000 0.2989333), wk = 0.0027397 k( 135) = ( 0.0000000 0.0000000 0.3131682), wk = 0.0027397 k( 136) = ( 0.0000000 0.0000000 0.3274032), wk = 0.0027397 k( 137) = ( 0.0000000 0.0000000 0.3416381), wk = 0.0027397 k( 138) = ( 0.0000000 0.0000000 0.3558730), wk = 0.0027397 k( 139) = ( 0.0000000 0.0000000 0.3701079), wk = 0.0027397 k( 140) = ( 0.0000000 0.0000000 0.3843428), wk = 0.0027397 k( 141) = ( 0.0000000 0.0000000 0.3985778), wk = 0.0027397 k( 142) = ( 0.0000000 0.0000000 0.4128127), wk = 0.0027397 k( 143) = ( 0.0000000 0.0000000 0.4270476), wk = 0.0027397 k( 144) = ( 0.0000000 0.0000000 0.4412825), wk = 0.0027397 k( 145) = ( 0.0000000 0.0000000 0.4555174), wk = 0.0027397 k( 146) = ( 0.0000000 0.0000000 0.4697524), wk = 0.0027397 k( 147) = ( 0.0000000 0.0000000 0.4839873), wk = 0.0027397 k( 148) = ( 0.0000000 0.0000000 0.4982222), wk = 0.0027397 k( 149) = ( 0.0000000 0.0000000 0.5124571), wk = 0.0027397 k( 150) = ( 0.0000000 0.0000000 0.5266920), wk = 0.0027397 k( 151) = ( 0.0000000 0.0000000 0.5409270), wk = 0.0027397 k( 152) = ( 0.0000000 0.0000000 0.5551619), wk = 0.0027397 k( 153) = ( 0.0000000 0.0000000 0.5693968), wk = 0.0027397 k( 154) = ( 0.0000000 0.0000000 0.5836317), wk = 0.0027397 k( 155) = ( 0.0000000 0.0000000 0.5978666), wk = 0.0027397 k( 156) = ( 0.0000000 0.0000000 0.6121015), wk = 0.0027397 k( 157) = ( 0.0000000 0.0000000 0.6263365), wk = 0.0027397 k( 158) = ( 0.0000000 0.0000000 0.6405714), wk = 0.0027397 k( 159) = ( 0.0000000 0.0000000 0.6548063), wk = 0.0027397 k( 160) = ( 0.0000000 0.0000000 0.6548063), wk = 0.0027397 k( 161) = ( 0.0125000 0.0072169 0.6548063), wk = 0.0027397 k( 162) = ( 0.0250000 0.0144338 0.6548063), wk = 0.0027397 k( 163) = ( 0.0375000 0.0216506 0.6548063), wk = 0.0027397 k( 164) = ( 0.0500000 0.0288675 0.6548063), wk = 0.0027397 k( 165) = ( 0.0625000 0.0360844 0.6548063), wk = 0.0027397 k( 166) = ( 0.0750000 0.0433013 0.6548063), wk = 0.0027397 k( 167) = ( 0.0875000 0.0505181 0.6548063), wk = 0.0027397 k( 168) = ( 0.1000000 0.0577350 0.6548063), wk = 0.0027397 k( 169) = ( 0.1125000 0.0649519 0.6548063), wk = 0.0027397 k( 170) = ( 0.1250000 0.0721688 0.6548063), wk = 0.0027397 k( 171) = ( 0.1375000 0.0793857 0.6548063), wk = 0.0027397 k( 172) = ( 0.1500000 0.0866025 0.6548063), wk = 0.0027397 k( 173) = ( 0.1625000 0.0938194 0.6548063), wk = 0.0027397 k( 174) = ( 0.1750000 0.1010363 0.6548063), wk = 0.0027397 k( 175) = ( 0.1875000 0.1082532 0.6548063), wk = 0.0027397 k( 176) = ( 0.2000000 0.1154701 0.6548063), wk = 0.0027397 k( 177) = ( 0.2125000 0.1226869 0.6548063), wk = 0.0027397 k( 178) = ( 0.2250000 0.1299038 0.6548063), wk = 0.0027397 k( 179) = ( 0.2375000 0.1371207 0.6548063), wk = 0.0027397 k( 180) = ( 0.2500000 0.1443376 0.6548063), wk = 0.0027397 k( 181) = ( 0.2625000 0.1515544 0.6548063), wk = 0.0027397 k( 182) = ( 0.2750000 0.1587713 0.6548063), wk = 0.0027397 k( 183) = ( 0.2875000 0.1659882 0.6548063), wk = 0.0027397 k( 184) = ( 0.3000000 0.1732051 0.6548063), wk = 0.0027397 k( 185) = ( 0.3125000 0.1804220 0.6548063), wk = 0.0027397 k( 186) = ( 0.3250000 0.1876388 0.6548063), wk = 0.0027397 k( 187) = ( 0.3375000 0.1948557 0.6548063), wk = 0.0027397 k( 188) = ( 0.3500000 0.2020726 0.6548063), wk = 0.0027397 k( 189) = ( 0.3625000 0.2092895 0.6548063), wk = 0.0027397 k( 190) = ( 0.3750000 0.2165064 0.6548063), wk = 0.0027397 k( 191) = ( 0.3875000 0.2237232 0.6548063), wk = 0.0027397 k( 192) = ( 0.4000000 0.2309401 0.6548063), wk = 0.0027397 k( 193) = ( 0.4125000 0.2381570 0.6548063), wk = 0.0027397 k( 194) = ( 0.4250000 0.2453739 0.6548063), wk = 0.0027397 k( 195) = ( 0.4375000 0.2525907 0.6548063), wk = 0.0027397 k( 196) = ( 0.4500000 0.2598076 0.6548063), wk = 0.0027397 k( 197) = ( 0.4625000 0.2670245 0.6548063), wk = 0.0027397 k( 198) = ( 0.4750000 0.2742414 0.6548063), wk = 0.0027397 k( 199) = ( 0.4875000 0.2814583 0.6548063), wk = 0.0027397 k( 200) = ( 0.5000000 0.2886751 0.6548063), wk = 0.0027397 k( 201) = ( 0.5000000 0.2886751 0.6548063), wk = 0.0027397 k( 202) = ( 0.4927536 0.3012262 0.6548063), wk = 0.0027397 k( 203) = ( 0.4855073 0.3137773 0.6548063), wk = 0.0027397 k( 204) = ( 0.4782609 0.3263284 0.6548063), wk = 0.0027397 k( 205) = ( 0.4710145 0.3388795 0.6548063), wk = 0.0027397 k( 206) = ( 0.4637681 0.3514306 0.6548063), wk = 0.0027397 k( 207) = ( 0.4565217 0.3639817 0.6548063), wk = 0.0027397 k( 208) = ( 0.4492754 0.3765328 0.6548063), wk = 0.0027397 k( 209) = ( 0.4420290 0.3890839 0.6548063), wk = 0.0027397 k( 210) = ( 0.4347826 0.4016350 0.6548063), wk = 0.0027397 k( 211) = ( 0.4275362 0.4141861 0.6548063), wk = 0.0027397 k( 212) = ( 0.4202899 0.4267372 0.6548063), wk = 0.0027397 k( 213) = ( 0.4130435 0.4392882 0.6548063), wk = 0.0027397 k( 214) = ( 0.4057971 0.4518393 0.6548063), wk = 0.0027397 k( 215) = ( 0.3985507 0.4643904 0.6548063), wk = 0.0027397 k( 216) = ( 0.3913044 0.4769415 0.6548063), wk = 0.0027397 k( 217) = ( 0.3840580 0.4894926 0.6548063), wk = 0.0027397 k( 218) = ( 0.3768116 0.5020437 0.6548063), wk = 0.0027397 k( 219) = ( 0.3695652 0.5145948 0.6548063), wk = 0.0027397 k( 220) = ( 0.3623188 0.5271459 0.6548063), wk = 0.0027397 k( 221) = ( 0.3550725 0.5396970 0.6548063), wk = 0.0027397 k( 222) = ( 0.3478261 0.5522481 0.6548063), wk = 0.0027397 k( 223) = ( 0.3405797 0.5647992 0.6548063), wk = 0.0027397 k( 224) = ( 0.3333333 0.5773503 0.6548063), wk = 0.0027397 k( 225) = ( 0.3333333 0.5773503 0.6548063), wk = 0.0027397 k( 226) = ( 0.3260870 0.5647992 0.6548063), wk = 0.0027397 k( 227) = ( 0.3188406 0.5522481 0.6548063), wk = 0.0027397 k( 228) = ( 0.3115942 0.5396970 0.6548063), wk = 0.0027397 k( 229) = ( 0.3043478 0.5271459 0.6548063), wk = 0.0027397 k( 230) = ( 0.2971014 0.5145948 0.6548063), wk = 0.0027397 k( 231) = ( 0.2898551 0.5020437 0.6548063), wk = 0.0027397 k( 232) = ( 0.2826087 0.4894926 0.6548063), wk = 0.0027397 k( 233) = ( 0.2753623 0.4769415 0.6548063), wk = 0.0027397 k( 234) = ( 0.2681159 0.4643904 0.6548063), wk = 0.0027397 k( 235) = ( 0.2608696 0.4518393 0.6548063), wk = 0.0027397 k( 236) = ( 0.2536232 0.4392883 0.6548063), wk = 0.0027397 k( 237) = ( 0.2463768 0.4267372 0.6548063), wk = 0.0027397 k( 238) = ( 0.2391304 0.4141861 0.6548063), wk = 0.0027397 k( 239) = ( 0.2318841 0.4016350 0.6548063), wk = 0.0027397 k( 240) = ( 0.2246377 0.3890839 0.6548063), wk = 0.0027397 k( 241) = ( 0.2173913 0.3765328 0.6548063), wk = 0.0027397 k( 242) = ( 0.2101449 0.3639817 0.6548063), wk = 0.0027397 k( 243) = ( 0.2028986 0.3514306 0.6548063), wk = 0.0027397 k( 244) = ( 0.1956522 0.3388795 0.6548063), wk = 0.0027397 k( 245) = ( 0.1884058 0.3263284 0.6548063), wk = 0.0027397 k( 246) = ( 0.1811594 0.3137773 0.6548063), wk = 0.0027397 k( 247) = ( 0.1739130 0.3012262 0.6548063), wk = 0.0027397 k( 248) = ( 0.1666667 0.2886751 0.6548063), wk = 0.0027397 k( 249) = ( 0.1594203 0.2761240 0.6548063), wk = 0.0027397 k( 250) = ( 0.1521739 0.2635729 0.6548063), wk = 0.0027397 k( 251) = ( 0.1449275 0.2510219 0.6548063), wk = 0.0027397 k( 252) = ( 0.1376812 0.2384708 0.6548063), wk = 0.0027397 k( 253) = ( 0.1304348 0.2259197 0.6548063), wk = 0.0027397 k( 254) = ( 0.1231884 0.2133686 0.6548063), wk = 0.0027397 k( 255) = ( 0.1159420 0.2008175 0.6548063), wk = 0.0027397 k( 256) = ( 0.1086957 0.1882664 0.6548063), wk = 0.0027397 k( 257) = ( 0.1014493 0.1757153 0.6548063), wk = 0.0027397 k( 258) = ( 0.0942029 0.1631642 0.6548063), wk = 0.0027397 k( 259) = ( 0.0869565 0.1506131 0.6548063), wk = 0.0027397 k( 260) = ( 0.0797101 0.1380620 0.6548063), wk = 0.0027397 k( 261) = ( 0.0724638 0.1255109 0.6548063), wk = 0.0027397 k( 262) = ( 0.0652174 0.1129598 0.6548063), wk = 0.0027397 k( 263) = ( 0.0579710 0.1004087 0.6548063), wk = 0.0027397 k( 264) = ( 0.0507246 0.0878577 0.6548063), wk = 0.0027397 k( 265) = ( 0.0434783 0.0753066 0.6548063), wk = 0.0027397 k( 266) = ( 0.0362319 0.0627555 0.6548063), wk = 0.0027397 k( 267) = ( 0.0289855 0.0502044 0.6548063), wk = 0.0027397 k( 268) = ( 0.0217391 0.0376533 0.6548063), wk = 0.0027397 k( 269) = ( 0.0144928 0.0251022 0.6548063), wk = 0.0027397 k( 270) = ( 0.0072464 0.0125511 0.6548063), wk = 0.0027397 k( 271) = ( 0.0000000 0.0000000 0.6548063), wk = 0.0027397 k( 272) = ( 0.5000000 0.2886751 0.6548063), wk = 0.0027397 k( 273) = ( 0.5000000 0.2886751 0.6405714), wk = 0.0027397 k( 274) = ( 0.5000000 0.2886751 0.6263365), wk = 0.0027397 k( 275) = ( 0.5000000 0.2886751 0.6121015), wk = 0.0027397 k( 276) = ( 0.5000000 0.2886751 0.5978666), wk = 0.0027397 k( 277) = ( 0.5000000 0.2886751 0.5836317), wk = 0.0027397 k( 278) = ( 0.5000000 0.2886751 0.5693968), wk = 0.0027397 k( 279) = ( 0.5000000 0.2886751 0.5551619), wk = 0.0027397 k( 280) = ( 0.5000000 0.2886751 0.5409270), wk = 0.0027397 k( 281) = ( 0.5000000 0.2886751 0.5266920), wk = 0.0027397 k( 282) = ( 0.5000000 0.2886751 0.5124571), wk = 0.0027397 k( 283) = ( 0.5000000 0.2886751 0.4982222), wk = 0.0027397 k( 284) = ( 0.5000000 0.2886751 0.4839873), wk = 0.0027397 k( 285) = ( 0.5000000 0.2886751 0.4697524), wk = 0.0027397 k( 286) = ( 0.5000000 0.2886751 0.4555174), wk = 0.0027397 k( 287) = ( 0.5000000 0.2886751 0.4412825), wk = 0.0027397 k( 288) = ( 0.5000000 0.2886751 0.4270476), wk = 0.0027397 k( 289) = ( 0.5000000 0.2886751 0.4128127), wk = 0.0027397 k( 290) = ( 0.5000000 0.2886751 0.3985778), wk = 0.0027397 k( 291) = ( 0.5000000 0.2886751 0.3843428), wk = 0.0027397 k( 292) = ( 0.5000000 0.2886751 0.3701079), wk = 0.0027397 k( 293) = ( 0.5000000 0.2886751 0.3558730), wk = 0.0027397 k( 294) = ( 0.5000000 0.2886751 0.3416381), wk = 0.0027397 k( 295) = ( 0.5000000 0.2886751 0.3274032), wk = 0.0027397 k( 296) = ( 0.5000000 0.2886751 0.3131682), wk = 0.0027397 k( 297) = ( 0.5000000 0.2886751 0.2989333), wk = 0.0027397 k( 298) = ( 0.5000000 0.2886751 0.2846984), wk = 0.0027397 k( 299) = ( 0.5000000 0.2886751 0.2704635), wk = 0.0027397 k( 300) = ( 0.5000000 0.2886751 0.2562286), wk = 0.0027397 k( 301) = ( 0.5000000 0.2886751 0.2419936), wk = 0.0027397 k( 302) = ( 0.5000000 0.2886751 0.2277587), wk = 0.0027397 k( 303) = ( 0.5000000 0.2886751 0.2135238), wk = 0.0027397 k( 304) = ( 0.5000000 0.2886751 0.1992889), wk = 0.0027397 k( 305) = ( 0.5000000 0.2886751 0.1850540), wk = 0.0027397 k( 306) = ( 0.5000000 0.2886751 0.1708190), wk = 0.0027397 k( 307) = ( 0.5000000 0.2886751 0.1565841), wk = 0.0027397 k( 308) = ( 0.5000000 0.2886751 0.1423492), wk = 0.0027397 k( 309) = ( 0.5000000 0.2886751 0.1281143), wk = 0.0027397 k( 310) = ( 0.5000000 0.2886751 0.1138794), wk = 0.0027397 k( 311) = ( 0.5000000 0.2886751 0.0996444), wk = 0.0027397 k( 312) = ( 0.5000000 0.2886751 0.0854095), wk = 0.0027397 k( 313) = ( 0.5000000 0.2886751 0.0711746), wk = 0.0027397 k( 314) = ( 0.5000000 0.2886751 0.0569397), wk = 0.0027397 k( 315) = ( 0.5000000 0.2886751 0.0427048), wk = 0.0027397 k( 316) = ( 0.5000000 0.2886751 0.0284698), wk = 0.0027397 k( 317) = ( 0.5000000 0.2886751 0.0142349), wk = 0.0027397 k( 318) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0027397 k( 319) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0027397 k( 320) = ( 0.3333333 0.5773503 0.0142349), wk = 0.0027397 k( 321) = ( 0.3333333 0.5773503 0.0284698), wk = 0.0027397 k( 322) = ( 0.3333333 0.5773503 0.0427048), wk = 0.0027397 k( 323) = ( 0.3333333 0.5773503 0.0569397), wk = 0.0027397 k( 324) = ( 0.3333333 0.5773503 0.0711746), wk = 0.0027397 k( 325) = ( 0.3333333 0.5773503 0.0854095), wk = 0.0027397 k( 326) = ( 0.3333333 0.5773503 0.0996444), wk = 0.0027397 k( 327) = ( 0.3333333 0.5773503 0.1138794), wk = 0.0027397 k( 328) = ( 0.3333333 0.5773503 0.1281143), wk = 0.0027397 k( 329) = ( 0.3333333 0.5773503 0.1423492), wk = 0.0027397 k( 330) = ( 0.3333333 0.5773503 0.1565841), wk = 0.0027397 k( 331) = ( 0.3333333 0.5773503 0.1708190), wk = 0.0027397 k( 332) = ( 0.3333333 0.5773503 0.1850540), wk = 0.0027397 k( 333) = ( 0.3333333 0.5773503 0.1992889), wk = 0.0027397 k( 334) = ( 0.3333333 0.5773503 0.2135238), wk = 0.0027397 k( 335) = ( 0.3333333 0.5773503 0.2277587), wk = 0.0027397 k( 336) = ( 0.3333333 0.5773503 0.2419936), wk = 0.0027397 k( 337) = ( 0.3333333 0.5773503 0.2562286), wk = 0.0027397 k( 338) = ( 0.3333333 0.5773503 0.2704635), wk = 0.0027397 k( 339) = ( 0.3333333 0.5773503 0.2846984), wk = 0.0027397 k( 340) = ( 0.3333333 0.5773503 0.2989333), wk = 0.0027397 k( 341) = ( 0.3333333 0.5773503 0.3131682), wk = 0.0027397 k( 342) = ( 0.3333333 0.5773503 0.3274032), wk = 0.0027397 k( 343) = ( 0.3333333 0.5773503 0.3416381), wk = 0.0027397 k( 344) = ( 0.3333333 0.5773503 0.3558730), wk = 0.0027397 k( 345) = ( 0.3333333 0.5773503 0.3701079), wk = 0.0027397 k( 346) = ( 0.3333333 0.5773503 0.3843428), wk = 0.0027397 k( 347) = ( 0.3333333 0.5773503 0.3985778), wk = 0.0027397 k( 348) = ( 0.3333333 0.5773503 0.4128127), wk = 0.0027397 k( 349) = ( 0.3333333 0.5773503 0.4270476), wk = 0.0027397 k( 350) = ( 0.3333333 0.5773503 0.4412825), wk = 0.0027397 k( 351) = ( 0.3333333 0.5773503 0.4555174), wk = 0.0027397 k( 352) = ( 0.3333333 0.5773503 0.4697524), wk = 0.0027397 k( 353) = ( 0.3333333 0.5773503 0.4839873), wk = 0.0027397 k( 354) = ( 0.3333333 0.5773503 0.4982222), wk = 0.0027397 k( 355) = ( 0.3333333 0.5773503 0.5124571), wk = 0.0027397 k( 356) = ( 0.3333333 0.5773503 0.5266920), wk = 0.0027397 k( 357) = ( 0.3333333 0.5773503 0.5409270), wk = 0.0027397 k( 358) = ( 0.3333333 0.5773503 0.5551619), wk = 0.0027397 k( 359) = ( 0.3333333 0.5773503 0.5693968), wk = 0.0027397 k( 360) = ( 0.3333333 0.5773503 0.5836317), wk = 0.0027397 k( 361) = ( 0.3333333 0.5773503 0.5978666), wk = 0.0027397 k( 362) = ( 0.3333333 0.5773503 0.6121015), wk = 0.0027397 k( 363) = ( 0.3333333 0.5773503 0.6263365), wk = 0.0027397 k( 364) = ( 0.3333333 0.5773503 0.6405714), wk = 0.0027397 k( 365) = ( 0.3333333 0.5773503 0.6548063), wk = 0.0027397 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027397 k( 2) = ( 0.0125000 -0.0000000 -0.0000000), wk = 0.0027397 k( 3) = ( 0.0250000 -0.0000000 -0.0000000), wk = 0.0027397 k( 4) = ( 0.0375000 0.0000000 0.0000000), wk = 0.0027397 k( 5) = ( 0.0500000 -0.0000000 -0.0000000), wk = 0.0027397 k( 6) = ( 0.0625000 0.0000000 0.0000000), wk = 0.0027397 k( 7) = ( 0.0750000 0.0000000 0.0000000), wk = 0.0027397 k( 8) = ( 0.0875000 0.0000000 0.0000000), wk = 0.0027397 k( 9) = ( 0.1000000 -0.0000000 -0.0000000), wk = 0.0027397 k( 10) = ( 0.1125000 0.0000000 0.0000000), wk = 0.0027397 k( 11) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0027397 k( 12) = ( 0.1375000 0.0000000 0.0000000), wk = 0.0027397 k( 13) = ( 0.1500000 0.0000000 0.0000000), wk = 0.0027397 k( 14) = ( 0.1625000 0.0000000 0.0000000), wk = 0.0027397 k( 15) = ( 0.1750000 0.0000000 0.0000000), wk = 0.0027397 k( 16) = ( 0.1875000 0.0000000 0.0000000), wk = 0.0027397 k( 17) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0027397 k( 18) = ( 0.2125000 -0.0000000 -0.0000000), wk = 0.0027397 k( 19) = ( 0.2250000 0.0000000 0.0000000), wk = 0.0027397 k( 20) = ( 0.2375000 0.0000000 -0.0000000), wk = 0.0027397 k( 21) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0027397 k( 22) = ( 0.2625000 0.0000000 0.0000000), wk = 0.0027397 k( 23) = ( 0.2750000 0.0000000 0.0000000), wk = 0.0027397 k( 24) = ( 0.2875000 -0.0000000 0.0000000), wk = 0.0027397 k( 25) = ( 0.3000000 0.0000000 0.0000000), wk = 0.0027397 k( 26) = ( 0.3125000 -0.0000000 -0.0000000), wk = 0.0027397 k( 27) = ( 0.3250000 0.0000000 0.0000000), wk = 0.0027397 k( 28) = ( 0.3375000 -0.0000000 -0.0000000), wk = 0.0027397 k( 29) = ( 0.3500000 0.0000000 0.0000000), wk = 0.0027397 k( 30) = ( 0.3625000 -0.0000000 -0.0000000), wk = 0.0027397 k( 31) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0027397 k( 32) = ( 0.3875000 0.0000000 -0.0000000), wk = 0.0027397 k( 33) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0027397 k( 34) = ( 0.4125000 0.0000000 0.0000000), wk = 0.0027397 k( 35) = ( 0.4250000 -0.0000000 -0.0000000), wk = 0.0027397 k( 36) = ( 0.4375000 0.0000000 0.0000000), wk = 0.0027397 k( 37) = ( 0.4500000 0.0000000 0.0000000), wk = 0.0027397 k( 38) = ( 0.4625000 -0.0000000 -0.0000000), wk = 0.0027397 k( 39) = ( 0.4750000 0.0000000 -0.0000000), wk = 0.0027397 k( 40) = ( 0.4875000 -0.0000000 0.0000000), wk = 0.0027397 k( 41) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0027397 k( 42) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0027397 k( 43) = ( 0.4927536 0.0144927 -0.0000000), wk = 0.0027397 k( 44) = ( 0.4855073 0.0289855 -0.0000000), wk = 0.0027397 k( 45) = ( 0.4782609 0.0434783 0.0000000), wk = 0.0027397 k( 46) = ( 0.4710145 0.0579710 0.0000000), wk = 0.0027397 k( 47) = ( 0.4637681 0.0724638 0.0000000), wk = 0.0027397 k( 48) = ( 0.4565217 0.0869565 -0.0000000), wk = 0.0027397 k( 49) = ( 0.4492754 0.1014493 0.0000000), wk = 0.0027397 k( 50) = ( 0.4420290 0.1159420 0.0000000), wk = 0.0027397 k( 51) = ( 0.4347826 0.1304348 -0.0000000), wk = 0.0027397 k( 52) = ( 0.4275362 0.1449275 -0.0000000), wk = 0.0027397 k( 53) = ( 0.4202899 0.1594203 0.0000000), wk = 0.0027397 k( 54) = ( 0.4130435 0.1739130 -0.0000000), wk = 0.0027397 k( 55) = ( 0.4057971 0.1884058 -0.0000000), wk = 0.0027397 k( 56) = ( 0.3985507 0.2028986 -0.0000000), wk = 0.0027397 k( 57) = ( 0.3913044 0.2173913 0.0000000), wk = 0.0027397 k( 58) = ( 0.3840580 0.2318841 0.0000000), wk = 0.0027397 k( 59) = ( 0.3768116 0.2463768 0.0000000), wk = 0.0027397 k( 60) = ( 0.3695652 0.2608696 0.0000000), wk = 0.0027397 k( 61) = ( 0.3623188 0.2753623 0.0000000), wk = 0.0027397 k( 62) = ( 0.3550725 0.2898551 0.0000000), wk = 0.0027397 k( 63) = ( 0.3478261 0.3043478 0.0000000), wk = 0.0027397 k( 64) = ( 0.3405797 0.3188406 0.0000000), wk = 0.0027397 k( 65) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0027397 k( 66) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0027397 k( 67) = ( 0.3260870 0.3260870 -0.0000000), wk = 0.0027397 k( 68) = ( 0.3188406 0.3188406 -0.0000000), wk = 0.0027397 k( 69) = ( 0.3115942 0.3115942 0.0000000), wk = 0.0027397 k( 70) = ( 0.3043478 0.3043478 0.0000000), wk = 0.0027397 k( 71) = ( 0.2971014 0.2971015 0.0000000), wk = 0.0027397 k( 72) = ( 0.2898551 0.2898551 -0.0000000), wk = 0.0027397 k( 73) = ( 0.2826087 0.2826087 0.0000000), wk = 0.0027397 k( 74) = ( 0.2753623 0.2753623 -0.0000000), wk = 0.0027397 k( 75) = ( 0.2681159 0.2681159 -0.0000000), wk = 0.0027397 k( 76) = ( 0.2608696 0.2608696 0.0000000), wk = 0.0027397 k( 77) = ( 0.2536232 0.2536232 0.0000000), wk = 0.0027397 k( 78) = ( 0.2463768 0.2463768 0.0000000), wk = 0.0027397 k( 79) = ( 0.2391304 0.2391304 -0.0000000), wk = 0.0027397 k( 80) = ( 0.2318841 0.2318841 0.0000000), wk = 0.0027397 k( 81) = ( 0.2246377 0.2246377 0.0000000), wk = 0.0027397 k( 82) = ( 0.2173913 0.2173913 -0.0000000), wk = 0.0027397 k( 83) = ( 0.2101449 0.2101449 -0.0000000), wk = 0.0027397 k( 84) = ( 0.2028986 0.2028986 0.0000000), wk = 0.0027397 k( 85) = ( 0.1956522 0.1956522 0.0000000), wk = 0.0027397 k( 86) = ( 0.1884058 0.1884058 -0.0000000), wk = 0.0027397 k( 87) = ( 0.1811594 0.1811594 0.0000000), wk = 0.0027397 k( 88) = ( 0.1739130 0.1739130 0.0000000), wk = 0.0027397 k( 89) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0027397 k( 90) = ( 0.1594203 0.1594203 -0.0000000), wk = 0.0027397 k( 91) = ( 0.1521739 0.1521739 -0.0000000), wk = 0.0027397 k( 92) = ( 0.1449275 0.1449275 0.0000000), wk = 0.0027397 k( 93) = ( 0.1376812 0.1376812 -0.0000000), wk = 0.0027397 k( 94) = ( 0.1304348 0.1304348 0.0000000), wk = 0.0027397 k( 95) = ( 0.1231884 0.1231884 0.0000000), wk = 0.0027397 k( 96) = ( 0.1159420 0.1159420 0.0000000), wk = 0.0027397 k( 97) = ( 0.1086957 0.1086957 -0.0000000), wk = 0.0027397 k( 98) = ( 0.1014493 0.1014493 -0.0000000), wk = 0.0027397 k( 99) = ( 0.0942029 0.0942029 -0.0000000), wk = 0.0027397 k( 100) = ( 0.0869565 0.0869565 0.0000000), wk = 0.0027397 k( 101) = ( 0.0797101 0.0797101 0.0000000), wk = 0.0027397 k( 102) = ( 0.0724638 0.0724638 0.0000000), wk = 0.0027397 k( 103) = ( 0.0652174 0.0652174 0.0000000), wk = 0.0027397 k( 104) = ( 0.0579710 0.0579710 0.0000000), wk = 0.0027397 k( 105) = ( 0.0507246 0.0507246 -0.0000000), wk = 0.0027397 k( 106) = ( 0.0434783 0.0434783 0.0000000), wk = 0.0027397 k( 107) = ( 0.0362319 0.0362319 0.0000000), wk = 0.0027397 k( 108) = ( 0.0289855 0.0289855 0.0000000), wk = 0.0027397 k( 109) = ( 0.0217391 0.0217391 0.0000000), wk = 0.0027397 k( 110) = ( 0.0144928 0.0144928 0.0000000), wk = 0.0027397 k( 111) = ( 0.0072464 0.0072464 0.0000000), wk = 0.0027397 k( 112) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027397 k( 113) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027397 k( 114) = ( 0.0000000 0.0000000 0.0108696), wk = 0.0027397 k( 115) = ( 0.0000000 0.0000000 0.0217391), wk = 0.0027397 k( 116) = ( 0.0000000 0.0000000 0.0326087), wk = 0.0027397 k( 117) = ( 0.0000000 0.0000000 0.0434783), wk = 0.0027397 k( 118) = ( 0.0000000 0.0000000 0.0543478), wk = 0.0027397 k( 119) = ( 0.0000000 0.0000000 0.0652174), wk = 0.0027397 k( 120) = ( 0.0000000 0.0000000 0.0760870), wk = 0.0027397 k( 121) = ( 0.0000000 0.0000000 0.0869565), wk = 0.0027397 k( 122) = ( 0.0000000 0.0000000 0.0978261), wk = 0.0027397 k( 123) = ( 0.0000000 0.0000000 0.1086957), wk = 0.0027397 k( 124) = ( 0.0000000 0.0000000 0.1195652), wk = 0.0027397 k( 125) = ( 0.0000000 0.0000000 0.1304348), wk = 0.0027397 k( 126) = ( 0.0000000 0.0000000 0.1413044), wk = 0.0027397 k( 127) = ( 0.0000000 0.0000000 0.1521739), wk = 0.0027397 k( 128) = ( 0.0000000 0.0000000 0.1630435), wk = 0.0027397 k( 129) = ( 0.0000000 0.0000000 0.1739130), wk = 0.0027397 k( 130) = ( 0.0000000 0.0000000 0.1847826), wk = 0.0027397 k( 131) = ( 0.0000000 0.0000000 0.1956522), wk = 0.0027397 k( 132) = ( 0.0000000 0.0000000 0.2065217), wk = 0.0027397 k( 133) = ( 0.0000000 0.0000000 0.2173913), wk = 0.0027397 k( 134) = ( 0.0000000 0.0000000 0.2282609), wk = 0.0027397 k( 135) = ( 0.0000000 0.0000000 0.2391304), wk = 0.0027397 k( 136) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0027397 k( 137) = ( 0.0000000 0.0000000 0.2608696), wk = 0.0027397 k( 138) = ( 0.0000000 0.0000000 0.2717391), wk = 0.0027397 k( 139) = ( 0.0000000 0.0000000 0.2826087), wk = 0.0027397 k( 140) = ( 0.0000000 0.0000000 0.2934783), wk = 0.0027397 k( 141) = ( 0.0000000 0.0000000 0.3043478), wk = 0.0027397 k( 142) = ( 0.0000000 0.0000000 0.3152174), wk = 0.0027397 k( 143) = ( 0.0000000 0.0000000 0.3260870), wk = 0.0027397 k( 144) = ( 0.0000000 0.0000000 0.3369565), wk = 0.0027397 k( 145) = ( 0.0000000 0.0000000 0.3478261), wk = 0.0027397 k( 146) = ( 0.0000000 0.0000000 0.3586957), wk = 0.0027397 k( 147) = ( 0.0000000 0.0000000 0.3695652), wk = 0.0027397 k( 148) = ( 0.0000000 0.0000000 0.3804348), wk = 0.0027397 k( 149) = ( 0.0000000 0.0000000 0.3913044), wk = 0.0027397 k( 150) = ( 0.0000000 0.0000000 0.4021739), wk = 0.0027397 k( 151) = ( 0.0000000 0.0000000 0.4130435), wk = 0.0027397 k( 152) = ( 0.0000000 0.0000000 0.4239130), wk = 0.0027397 k( 153) = ( 0.0000000 0.0000000 0.4347826), wk = 0.0027397 k( 154) = ( 0.0000000 0.0000000 0.4456522), wk = 0.0027397 k( 155) = ( 0.0000000 0.0000000 0.4565217), wk = 0.0027397 k( 156) = ( 0.0000000 0.0000000 0.4673913), wk = 0.0027397 k( 157) = ( 0.0000000 0.0000000 0.4782609), wk = 0.0027397 k( 158) = ( 0.0000000 0.0000000 0.4891304), wk = 0.0027397 k( 159) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027397 k( 160) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027397 k( 161) = ( 0.0125000 -0.0000000 0.5000000), wk = 0.0027397 k( 162) = ( 0.0250000 -0.0000000 0.5000000), wk = 0.0027397 k( 163) = ( 0.0375000 0.0000000 0.5000000), wk = 0.0027397 k( 164) = ( 0.0500000 -0.0000000 0.5000000), wk = 0.0027397 k( 165) = ( 0.0625000 0.0000000 0.5000000), wk = 0.0027397 k( 166) = ( 0.0750000 0.0000000 0.5000000), wk = 0.0027397 k( 167) = ( 0.0875000 0.0000000 0.5000000), wk = 0.0027397 k( 168) = ( 0.1000000 -0.0000000 0.5000000), wk = 0.0027397 k( 169) = ( 0.1125000 0.0000000 0.5000000), wk = 0.0027397 k( 170) = ( 0.1250000 0.0000000 0.5000000), wk = 0.0027397 k( 171) = ( 0.1375000 0.0000000 0.5000000), wk = 0.0027397 k( 172) = ( 0.1500000 0.0000000 0.5000000), wk = 0.0027397 k( 173) = ( 0.1625000 0.0000000 0.5000000), wk = 0.0027397 k( 174) = ( 0.1750000 0.0000000 0.5000000), wk = 0.0027397 k( 175) = ( 0.1875000 0.0000000 0.5000000), wk = 0.0027397 k( 176) = ( 0.2000000 -0.0000000 0.5000000), wk = 0.0027397 k( 177) = ( 0.2125000 -0.0000000 0.5000000), wk = 0.0027397 k( 178) = ( 0.2250000 0.0000000 0.5000000), wk = 0.0027397 k( 179) = ( 0.2375000 0.0000000 0.5000000), wk = 0.0027397 k( 180) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0027397 k( 181) = ( 0.2625000 0.0000000 0.5000000), wk = 0.0027397 k( 182) = ( 0.2750000 0.0000000 0.5000000), wk = 0.0027397 k( 183) = ( 0.2875000 -0.0000000 0.5000000), wk = 0.0027397 k( 184) = ( 0.3000000 0.0000000 0.5000000), wk = 0.0027397 k( 185) = ( 0.3125000 -0.0000000 0.5000000), wk = 0.0027397 k( 186) = ( 0.3250000 0.0000000 0.5000000), wk = 0.0027397 k( 187) = ( 0.3375000 -0.0000000 0.5000000), wk = 0.0027397 k( 188) = ( 0.3500000 0.0000000 0.5000000), wk = 0.0027397 k( 189) = ( 0.3625000 -0.0000000 0.5000000), wk = 0.0027397 k( 190) = ( 0.3750000 0.0000000 0.5000000), wk = 0.0027397 k( 191) = ( 0.3875000 0.0000000 0.5000000), wk = 0.0027397 k( 192) = ( 0.4000000 -0.0000000 0.5000000), wk = 0.0027397 k( 193) = ( 0.4125000 0.0000000 0.5000000), wk = 0.0027397 k( 194) = ( 0.4250000 -0.0000000 0.5000000), wk = 0.0027397 k( 195) = ( 0.4375000 0.0000000 0.5000000), wk = 0.0027397 k( 196) = ( 0.4500000 0.0000000 0.5000000), wk = 0.0027397 k( 197) = ( 0.4625000 -0.0000000 0.5000000), wk = 0.0027397 k( 198) = ( 0.4750000 0.0000000 0.5000000), wk = 0.0027397 k( 199) = ( 0.4875000 -0.0000000 0.5000000), wk = 0.0027397 k( 200) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027397 k( 201) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027397 k( 202) = ( 0.4927536 0.0144927 0.5000000), wk = 0.0027397 k( 203) = ( 0.4855073 0.0289855 0.5000000), wk = 0.0027397 k( 204) = ( 0.4782609 0.0434783 0.5000000), wk = 0.0027397 k( 205) = ( 0.4710145 0.0579710 0.5000000), wk = 0.0027397 k( 206) = ( 0.4637681 0.0724638 0.5000000), wk = 0.0027397 k( 207) = ( 0.4565217 0.0869565 0.5000000), wk = 0.0027397 k( 208) = ( 0.4492754 0.1014493 0.5000000), wk = 0.0027397 k( 209) = ( 0.4420290 0.1159420 0.5000000), wk = 0.0027397 k( 210) = ( 0.4347826 0.1304348 0.5000000), wk = 0.0027397 k( 211) = ( 0.4275362 0.1449275 0.5000000), wk = 0.0027397 k( 212) = ( 0.4202899 0.1594203 0.5000000), wk = 0.0027397 k( 213) = ( 0.4130435 0.1739130 0.5000000), wk = 0.0027397 k( 214) = ( 0.4057971 0.1884058 0.5000000), wk = 0.0027397 k( 215) = ( 0.3985507 0.2028986 0.5000000), wk = 0.0027397 k( 216) = ( 0.3913044 0.2173913 0.5000000), wk = 0.0027397 k( 217) = ( 0.3840580 0.2318841 0.5000000), wk = 0.0027397 k( 218) = ( 0.3768116 0.2463768 0.5000000), wk = 0.0027397 k( 219) = ( 0.3695652 0.2608696 0.5000000), wk = 0.0027397 k( 220) = ( 0.3623188 0.2753623 0.5000000), wk = 0.0027397 k( 221) = ( 0.3550725 0.2898551 0.5000000), wk = 0.0027397 k( 222) = ( 0.3478261 0.3043478 0.5000000), wk = 0.0027397 k( 223) = ( 0.3405797 0.3188406 0.5000000), wk = 0.0027397 k( 224) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0027397 k( 225) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0027397 k( 226) = ( 0.3260870 0.3260870 0.5000000), wk = 0.0027397 k( 227) = ( 0.3188406 0.3188406 0.5000000), wk = 0.0027397 k( 228) = ( 0.3115942 0.3115942 0.5000000), wk = 0.0027397 k( 229) = ( 0.3043478 0.3043478 0.5000000), wk = 0.0027397 k( 230) = ( 0.2971014 0.2971015 0.5000000), wk = 0.0027397 k( 231) = ( 0.2898551 0.2898551 0.5000000), wk = 0.0027397 k( 232) = ( 0.2826087 0.2826087 0.5000000), wk = 0.0027397 k( 233) = ( 0.2753623 0.2753623 0.5000000), wk = 0.0027397 k( 234) = ( 0.2681159 0.2681159 0.5000000), wk = 0.0027397 k( 235) = ( 0.2608696 0.2608696 0.5000000), wk = 0.0027397 k( 236) = ( 0.2536232 0.2536232 0.5000000), wk = 0.0027397 k( 237) = ( 0.2463768 0.2463768 0.5000000), wk = 0.0027397 k( 238) = ( 0.2391304 0.2391304 0.5000000), wk = 0.0027397 k( 239) = ( 0.2318841 0.2318841 0.5000000), wk = 0.0027397 k( 240) = ( 0.2246377 0.2246377 0.5000000), wk = 0.0027397 k( 241) = ( 0.2173913 0.2173913 0.5000000), wk = 0.0027397 k( 242) = ( 0.2101449 0.2101449 0.5000000), wk = 0.0027397 k( 243) = ( 0.2028986 0.2028986 0.5000000), wk = 0.0027397 k( 244) = ( 0.1956522 0.1956522 0.5000000), wk = 0.0027397 k( 245) = ( 0.1884058 0.1884058 0.5000000), wk = 0.0027397 k( 246) = ( 0.1811594 0.1811594 0.5000000), wk = 0.0027397 k( 247) = ( 0.1739130 0.1739130 0.5000000), wk = 0.0027397 k( 248) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0027397 k( 249) = ( 0.1594203 0.1594203 0.5000000), wk = 0.0027397 k( 250) = ( 0.1521739 0.1521739 0.5000000), wk = 0.0027397 k( 251) = ( 0.1449275 0.1449275 0.5000000), wk = 0.0027397 k( 252) = ( 0.1376812 0.1376812 0.5000000), wk = 0.0027397 k( 253) = ( 0.1304348 0.1304348 0.5000000), wk = 0.0027397 k( 254) = ( 0.1231884 0.1231884 0.5000000), wk = 0.0027397 k( 255) = ( 0.1159420 0.1159420 0.5000000), wk = 0.0027397 k( 256) = ( 0.1086957 0.1086957 0.5000000), wk = 0.0027397 k( 257) = ( 0.1014493 0.1014493 0.5000000), wk = 0.0027397 k( 258) = ( 0.0942029 0.0942029 0.5000000), wk = 0.0027397 k( 259) = ( 0.0869565 0.0869565 0.5000000), wk = 0.0027397 k( 260) = ( 0.0797101 0.0797101 0.5000000), wk = 0.0027397 k( 261) = ( 0.0724638 0.0724638 0.5000000), wk = 0.0027397 k( 262) = ( 0.0652174 0.0652174 0.5000000), wk = 0.0027397 k( 263) = ( 0.0579710 0.0579710 0.5000000), wk = 0.0027397 k( 264) = ( 0.0507246 0.0507246 0.5000000), wk = 0.0027397 k( 265) = ( 0.0434783 0.0434783 0.5000000), wk = 0.0027397 k( 266) = ( 0.0362319 0.0362319 0.5000000), wk = 0.0027397 k( 267) = ( 0.0289855 0.0289855 0.5000000), wk = 0.0027397 k( 268) = ( 0.0217391 0.0217391 0.5000000), wk = 0.0027397 k( 269) = ( 0.0144928 0.0144928 0.5000000), wk = 0.0027397 k( 270) = ( 0.0072464 0.0072464 0.5000000), wk = 0.0027397 k( 271) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027397 k( 272) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027397 k( 273) = ( 0.5000000 0.0000000 0.4891304), wk = 0.0027397 k( 274) = ( 0.5000000 0.0000000 0.4782609), wk = 0.0027397 k( 275) = ( 0.5000000 0.0000000 0.4673913), wk = 0.0027397 k( 276) = ( 0.5000000 0.0000000 0.4565217), wk = 0.0027397 k( 277) = ( 0.5000000 0.0000000 0.4456522), wk = 0.0027397 k( 278) = ( 0.5000000 0.0000000 0.4347826), wk = 0.0027397 k( 279) = ( 0.5000000 0.0000000 0.4239130), wk = 0.0027397 k( 280) = ( 0.5000000 0.0000000 0.4130435), wk = 0.0027397 k( 281) = ( 0.5000000 0.0000000 0.4021739), wk = 0.0027397 k( 282) = ( 0.5000000 0.0000000 0.3913044), wk = 0.0027397 k( 283) = ( 0.5000000 0.0000000 0.3804348), wk = 0.0027397 k( 284) = ( 0.5000000 0.0000000 0.3695652), wk = 0.0027397 k( 285) = ( 0.5000000 0.0000000 0.3586956), wk = 0.0027397 k( 286) = ( 0.5000000 0.0000000 0.3478261), wk = 0.0027397 k( 287) = ( 0.5000000 0.0000000 0.3369565), wk = 0.0027397 k( 288) = ( 0.5000000 0.0000000 0.3260870), wk = 0.0027397 k( 289) = ( 0.5000000 0.0000000 0.3152174), wk = 0.0027397 k( 290) = ( 0.5000000 0.0000000 0.3043478), wk = 0.0027397 k( 291) = ( 0.5000000 0.0000000 0.2934783), wk = 0.0027397 k( 292) = ( 0.5000000 0.0000000 0.2826087), wk = 0.0027397 k( 293) = ( 0.5000000 0.0000000 0.2717391), wk = 0.0027397 k( 294) = ( 0.5000000 0.0000000 0.2608696), wk = 0.0027397 k( 295) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0027397 k( 296) = ( 0.5000000 0.0000000 0.2391304), wk = 0.0027397 k( 297) = ( 0.5000000 0.0000000 0.2282609), wk = 0.0027397 k( 298) = ( 0.5000000 0.0000000 0.2173913), wk = 0.0027397 k( 299) = ( 0.5000000 0.0000000 0.2065217), wk = 0.0027397 k( 300) = ( 0.5000000 0.0000000 0.1956522), wk = 0.0027397 k( 301) = ( 0.5000000 0.0000000 0.1847826), wk = 0.0027397 k( 302) = ( 0.5000000 0.0000000 0.1739130), wk = 0.0027397 k( 303) = ( 0.5000000 0.0000000 0.1630435), wk = 0.0027397 k( 304) = ( 0.5000000 0.0000000 0.1521739), wk = 0.0027397 k( 305) = ( 0.5000000 0.0000000 0.1413043), wk = 0.0027397 k( 306) = ( 0.5000000 0.0000000 0.1304348), wk = 0.0027397 k( 307) = ( 0.5000000 0.0000000 0.1195652), wk = 0.0027397 k( 308) = ( 0.5000000 0.0000000 0.1086957), wk = 0.0027397 k( 309) = ( 0.5000000 0.0000000 0.0978261), wk = 0.0027397 k( 310) = ( 0.5000000 0.0000000 0.0869565), wk = 0.0027397 k( 311) = ( 0.5000000 0.0000000 0.0760870), wk = 0.0027397 k( 312) = ( 0.5000000 0.0000000 0.0652174), wk = 0.0027397 k( 313) = ( 0.5000000 0.0000000 0.0543478), wk = 0.0027397 k( 314) = ( 0.5000000 0.0000000 0.0434783), wk = 0.0027397 k( 315) = ( 0.5000000 0.0000000 0.0326087), wk = 0.0027397 k( 316) = ( 0.5000000 0.0000000 0.0217391), wk = 0.0027397 k( 317) = ( 0.5000000 0.0000000 0.0108696), wk = 0.0027397 k( 318) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0027397 k( 319) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0027397 k( 320) = ( 0.3333333 0.3333333 0.0108696), wk = 0.0027397 k( 321) = ( 0.3333333 0.3333333 0.0217391), wk = 0.0027397 k( 322) = ( 0.3333333 0.3333333 0.0326087), wk = 0.0027397 k( 323) = ( 0.3333333 0.3333333 0.0434783), wk = 0.0027397 k( 324) = ( 0.3333333 0.3333333 0.0543478), wk = 0.0027397 k( 325) = ( 0.3333333 0.3333333 0.0652174), wk = 0.0027397 k( 326) = ( 0.3333333 0.3333333 0.0760870), wk = 0.0027397 k( 327) = ( 0.3333333 0.3333333 0.0869565), wk = 0.0027397 k( 328) = ( 0.3333333 0.3333333 0.0978261), wk = 0.0027397 k( 329) = ( 0.3333333 0.3333333 0.1086957), wk = 0.0027397 k( 330) = ( 0.3333333 0.3333333 0.1195652), wk = 0.0027397 k( 331) = ( 0.3333333 0.3333333 0.1304348), wk = 0.0027397 k( 332) = ( 0.3333333 0.3333333 0.1413043), wk = 0.0027397 k( 333) = ( 0.3333333 0.3333333 0.1521739), wk = 0.0027397 k( 334) = ( 0.3333333 0.3333333 0.1630435), wk = 0.0027397 k( 335) = ( 0.3333333 0.3333333 0.1739130), wk = 0.0027397 k( 336) = ( 0.3333333 0.3333333 0.1847826), wk = 0.0027397 k( 337) = ( 0.3333333 0.3333333 0.1956522), wk = 0.0027397 k( 338) = ( 0.3333333 0.3333333 0.2065217), wk = 0.0027397 k( 339) = ( 0.3333333 0.3333333 0.2173913), wk = 0.0027397 k( 340) = ( 0.3333333 0.3333333 0.2282609), wk = 0.0027397 k( 341) = ( 0.3333333 0.3333333 0.2391304), wk = 0.0027397 k( 342) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0027397 k( 343) = ( 0.3333333 0.3333333 0.2608696), wk = 0.0027397 k( 344) = ( 0.3333333 0.3333333 0.2717391), wk = 0.0027397 k( 345) = ( 0.3333333 0.3333333 0.2826087), wk = 0.0027397 k( 346) = ( 0.3333333 0.3333333 0.2934783), wk = 0.0027397 k( 347) = ( 0.3333333 0.3333333 0.3043478), wk = 0.0027397 k( 348) = ( 0.3333333 0.3333333 0.3152174), wk = 0.0027397 k( 349) = ( 0.3333333 0.3333333 0.3260870), wk = 0.0027397 k( 350) = ( 0.3333333 0.3333333 0.3369565), wk = 0.0027397 k( 351) = ( 0.3333333 0.3333333 0.3478261), wk = 0.0027397 k( 352) = ( 0.3333333 0.3333333 0.3586956), wk = 0.0027397 k( 353) = ( 0.3333333 0.3333333 0.3695652), wk = 0.0027397 k( 354) = ( 0.3333333 0.3333333 0.3804348), wk = 0.0027397 k( 355) = ( 0.3333333 0.3333333 0.3913044), wk = 0.0027397 k( 356) = ( 0.3333333 0.3333333 0.4021739), wk = 0.0027397 k( 357) = ( 0.3333333 0.3333333 0.4130435), wk = 0.0027397 k( 358) = ( 0.3333333 0.3333333 0.4239130), wk = 0.0027397 k( 359) = ( 0.3333333 0.3333333 0.4347826), wk = 0.0027397 k( 360) = ( 0.3333333 0.3333333 0.4456522), wk = 0.0027397 k( 361) = ( 0.3333333 0.3333333 0.4565217), wk = 0.0027397 k( 362) = ( 0.3333333 0.3333333 0.4673913), wk = 0.0027397 k( 363) = ( 0.3333333 0.3333333 0.4782609), wk = 0.0027397 k( 364) = ( 0.3333333 0.3333333 0.4891304), wk = 0.0027397 k( 365) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0027397 Dense grid: 184231 G-vectors FFT dimensions: ( 81, 81, 64) Smooth grid: 41647 G-vectors FFT dimensions: ( 50, 50, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 300, 32) NL pseudopotentials 0.20 Mb ( 150, 86) Each V/rho on FFT grid 0.20 Mb ( 13122) Each G-vector array 0.04 Mb ( 5118) G-vector shells 0.02 Mb ( 2429) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.59 Mb ( 300, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.08 Mb ( 86, 2, 32) The potential is recalculated from file : ./ZrBe5.save/charge-density.dat Starting wfc are 68 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.5 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 2.4 secs Computing kpt #: 4 total cpu time spent up to now is 2.7 secs Computing kpt #: 5 total cpu time spent up to now is 3.1 secs Computing kpt #: 6 total cpu time spent up to now is 3.4 secs Computing kpt #: 7 total cpu time spent up to now is 3.8 secs Computing kpt #: 8 total cpu time spent up to now is 4.1 secs Computing kpt #: 9 total cpu time spent up to now is 4.4 secs Computing kpt #: 10 total cpu time spent up to now is 4.7 secs Computing kpt #: 11 total cpu time spent up to now is 5.1 secs Computing kpt #: 12 total cpu time spent up to now is 5.4 secs Computing kpt #: 13 total cpu time spent up to now is 5.7 secs Computing kpt #: 14 total cpu time spent up to now is 6.0 secs Computing kpt #: 15 total cpu time spent up to now is 6.3 secs Computing kpt #: 16 total cpu time spent up to now is 6.6 secs Computing kpt #: 17 total cpu time spent up to now is 6.9 secs Computing kpt #: 18 total cpu time spent up to now is 7.2 secs Computing kpt #: 19 total cpu time spent up to now is 7.5 secs Computing kpt #: 20 total cpu time spent up to now is 7.8 secs Computing kpt #: 21 total cpu time spent up to now is 8.2 secs Computing kpt #: 22 total cpu time spent up to now is 8.5 secs Computing kpt #: 23 total cpu time spent up to now is 8.8 secs Computing kpt #: 24 total cpu time spent up to now is 9.1 secs Computing kpt #: 25 total cpu time spent up to now is 9.4 secs Computing kpt #: 26 total cpu time spent up to now is 9.8 secs Computing kpt #: 27 total cpu time spent up to now is 10.2 secs Computing kpt #: 28 total cpu time spent up to now is 10.6 secs Computing kpt #: 29 total cpu time spent up to now is 11.0 secs Computing kpt #: 30 total cpu time spent up to now is 11.5 secs Computing kpt #: 31 total cpu time spent up to now is 11.9 secs Computing kpt #: 32 total cpu time spent up to now is 12.3 secs Computing kpt #: 33 total cpu time spent up to now is 12.7 secs Computing kpt #: 34 total cpu time spent up to now is 13.0 secs Computing kpt #: 35 total cpu time spent up to now is 13.3 secs Computing kpt #: 36 total cpu time spent up to now is 13.6 secs Computing kpt #: 37 total cpu time spent up to now is 13.9 secs Computing kpt #: 38 total cpu time spent up to now is 14.3 secs Computing kpt #: 39 total cpu time spent up to now is 14.6 secs Computing kpt #: 40 total cpu time spent up to now is 14.9 secs Computing kpt #: 41 total cpu time spent up to now is 15.2 secs Computing kpt #: 42 total cpu time spent up to now is 15.5 secs Computing kpt #: 43 total cpu time spent up to now is 15.9 secs Computing kpt #: 44 total cpu time spent up to now is 16.2 secs Computing kpt #: 45 total cpu time spent up to now is 16.5 secs Computing kpt #: 46 total cpu time spent up to now is 16.8 secs Computing kpt #: 47 total cpu time spent up to now is 17.1 secs Computing kpt #: 48 total cpu time spent up to now is 17.5 secs Computing kpt #: 49 total cpu time spent up to now is 17.8 secs Computing kpt #: 50 total cpu time spent up to now is 18.1 secs Computing kpt #: 51 total cpu time spent up to now is 18.4 secs Computing kpt #: 52 total cpu time spent up to now is 18.7 secs Computing kpt #: 53 total cpu time spent up to now is 19.0 secs Computing kpt #: 54 total cpu time spent up to now is 19.4 secs Computing kpt #: 55 total cpu time spent up to now is 19.7 secs Computing kpt #: 56 total cpu time spent up to now is 20.0 secs Computing kpt #: 57 total cpu time spent up to now is 20.4 secs Computing kpt #: 58 total cpu time spent up to now is 20.7 secs Computing kpt #: 59 total cpu time spent up to now is 21.0 secs Computing kpt #: 60 total cpu time spent up to now is 21.4 secs Computing kpt #: 61 total cpu time spent up to now is 21.8 secs Computing kpt #: 62 total cpu time spent up to now is 22.1 secs Computing kpt #: 63 total cpu time spent up to now is 22.6 secs Computing kpt #: 64 total cpu time spent up to now is 23.1 secs Computing kpt #: 65 total cpu time spent up to now is 23.6 secs Computing kpt #: 66 total cpu time spent up to now is 24.1 secs Computing kpt #: 67 total cpu time spent up to now is 24.7 secs Computing kpt #: 68 total cpu time spent up to now is 25.1 secs Computing kpt #: 69 total cpu time spent up to now is 25.6 secs Computing kpt #: 70 total cpu time spent up to now is 26.2 secs Computing kpt #: 71 total cpu time spent up to now is 26.7 secs Computing kpt #: 72 total cpu time spent up to now is 27.2 secs Computing kpt #: 73 total cpu time spent up to now is 27.6 secs Computing kpt #: 74 total cpu time spent up to now is 28.1 secs Computing kpt #: 75 total cpu time spent up to now is 28.5 secs Computing kpt #: 76 total cpu time spent up to now is 28.9 secs Computing kpt #: 77 total cpu time spent up to now is 29.4 secs Computing kpt #: 78 total cpu time spent up to now is 29.9 secs Computing kpt #: 79 total cpu time spent up to now is 30.3 secs Computing kpt #: 80 total cpu time spent up to now is 30.8 secs Computing kpt #: 81 total cpu time spent up to now is 31.2 secs Computing kpt #: 82 total cpu time spent up to now is 31.5 secs Computing kpt #: 83 total cpu time spent up to now is 31.9 secs Computing kpt #: 84 total cpu time spent up to now is 32.2 secs Computing kpt #: 85 total cpu time spent up to now is 32.6 secs Computing kpt #: 86 total cpu time spent up to now is 32.9 secs Computing kpt #: 87 total cpu time spent up to now is 33.2 secs Computing kpt #: 88 total cpu time spent up to now is 33.5 secs Computing kpt #: 89 total cpu time spent up to now is 33.9 secs Computing kpt #: 90 total cpu time spent up to now is 34.2 secs Computing kpt #: 91 total cpu time spent up to now is 34.5 secs Computing kpt #: 92 total cpu time spent up to now is 34.8 secs Computing kpt #: 93 total cpu time spent up to now is 35.1 secs Computing kpt #: 94 total cpu time spent up to now is 35.4 secs Computing kpt #: 95 total cpu time spent up to now is 35.7 secs Computing kpt #: 96 total cpu time spent up to now is 36.0 secs Computing kpt #: 97 total cpu time spent up to now is 36.3 secs Computing kpt #: 98 total cpu time spent up to now is 36.6 secs Computing kpt #: 99 total cpu time spent up to now is 36.9 secs Computing kpt #: 100 total cpu time spent up to now is 37.2 secs Computing kpt #: 101 total cpu time spent up to now is 37.6 secs Computing kpt #: 102 total cpu time spent up to now is 38.0 secs Computing kpt #: 103 total cpu time spent up to now is 38.3 secs Computing kpt #: 104 total cpu time spent up to now is 38.6 secs Computing kpt #: 105 total cpu time spent up to now is 39.0 secs Computing kpt #: 106 total cpu time spent up to now is 39.3 secs Computing kpt #: 107 total cpu time spent up to now is 39.6 secs Computing kpt #: 108 total cpu time spent up to now is 40.0 secs Computing kpt #: 109 total cpu time spent up to now is 40.4 secs Computing kpt #: 110 total cpu time spent up to now is 41.1 secs Computing kpt #: 111 total cpu time spent up to now is 41.5 secs Computing kpt #: 112 total cpu time spent up to now is 42.0 secs Computing kpt #: 113 total cpu time spent up to now is 42.5 secs Computing kpt #: 114 total cpu time spent up to now is 42.9 secs Computing kpt #: 115 total cpu time spent up to now is 43.4 secs Computing kpt #: 116 total cpu time spent up to now is 44.0 secs Computing kpt #: 117 total cpu time spent up to now is 44.3 secs Computing kpt #: 118 total cpu time spent up to now is 44.6 secs Computing kpt #: 119 total cpu time spent up to now is 45.0 secs Computing kpt #: 120 total cpu time spent up to now is 45.3 secs Computing kpt #: 121 total cpu time spent up to now is 45.7 secs Computing kpt #: 122 total cpu time spent up to now is 46.0 secs Computing kpt #: 123 total cpu time spent up to now is 46.3 secs Computing kpt #: 124 total cpu time spent up to now is 46.6 secs Computing kpt #: 125 total cpu time spent up to now is 47.0 secs Computing kpt #: 126 total cpu time spent up to now is 47.3 secs Computing kpt #: 127 total cpu time spent up to now is 47.6 secs Computing kpt #: 128 total cpu time spent up to now is 48.0 secs Computing kpt #: 129 total cpu time spent up to now is 48.3 secs Computing kpt #: 130 total cpu time spent up to now is 48.6 secs Computing kpt #: 131 total cpu time spent up to now is 49.0 secs Computing kpt #: 132 total cpu time spent up to now is 49.4 secs Computing kpt #: 133 total cpu time spent up to now is 49.8 secs Computing kpt #: 134 total cpu time spent up to now is 50.2 secs Computing kpt #: 135 total cpu time spent up to now is 50.6 secs Computing kpt #: 136 total cpu time spent up to now is 50.9 secs Computing kpt #: 137 total cpu time spent up to now is 51.3 secs Computing kpt #: 138 total cpu time spent up to now is 51.7 secs Computing kpt #: 139 total cpu time spent up to now is 52.1 secs Computing kpt #: 140 total cpu time spent up to now is 52.5 secs Computing kpt #: 141 total cpu time spent up to now is 52.9 secs Computing kpt #: 142 total cpu time spent up to now is 53.3 secs Computing kpt #: 143 total cpu time spent up to now is 53.7 secs Computing kpt #: 144 total cpu time spent up to now is 54.2 secs Computing kpt #: 145 total cpu time spent up to now is 54.6 secs Computing kpt #: 146 total cpu time spent up to now is 55.1 secs Computing kpt #: 147 total cpu time spent up to now is 55.5 secs Computing kpt #: 148 total cpu time spent up to now is 56.1 secs Computing kpt #: 149 total cpu time spent up to now is 56.7 secs Computing kpt #: 150 total cpu time spent up to now is 57.3 secs Computing kpt #: 151 total cpu time spent up to now is 57.9 secs Computing kpt #: 152 total cpu time spent up to now is 58.5 secs Computing kpt #: 153 total cpu time spent up to now is 59.0 secs Computing kpt #: 154 total cpu time spent up to now is 59.5 secs Computing kpt #: 155 total cpu time spent up to now is 60.1 secs Computing kpt #: 156 total cpu time spent up to now is 60.6 secs Computing kpt #: 157 total cpu time spent up to now is 61.1 secs Computing kpt #: 158 total cpu time spent up to now is 61.6 secs Computing kpt #: 159 total cpu time spent up to now is 62.0 secs Computing kpt #: 160 total cpu time spent up to now is 62.5 secs Computing kpt #: 161 total cpu time spent up to now is 63.0 secs Computing kpt #: 162 total cpu time spent up to now is 63.5 secs Computing kpt #: 163 total cpu time spent up to now is 64.0 secs Computing kpt #: 164 total cpu time spent up to now is 64.5 secs Computing kpt #: 165 total cpu time spent up to now is 65.1 secs Computing kpt #: 166 total cpu time spent up to now is 65.6 secs Computing kpt #: 167 total cpu time spent up to now is 66.3 secs Computing kpt #: 168 total cpu time spent up to now is 66.9 secs Computing kpt #: 169 total cpu time spent up to now is 67.5 secs Computing kpt #: 170 total cpu time spent up to now is 68.1 secs Computing kpt #: 171 total cpu time spent up to now is 68.7 secs Computing kpt #: 172 total cpu time spent up to now is 69.2 secs Computing kpt #: 173 total cpu time spent up to now is 69.8 secs Computing kpt #: 174 total cpu time spent up to now is 70.4 secs Computing kpt #: 175 total cpu time spent up to now is 71.0 secs Computing kpt #: 176 total cpu time spent up to now is 71.7 secs Computing kpt #: 177 total cpu time spent up to now is 72.3 secs Computing kpt #: 178 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 73.3 secs Computing kpt #: 179 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 74.3 secs Computing kpt #: 180 total cpu time spent up to now is 75.1 secs Computing kpt #: 181 total cpu time spent up to now is 75.8 secs Computing kpt #: 182 total cpu time spent up to now is 76.6 secs Computing kpt #: 183 total cpu time spent up to now is 77.3 secs Computing kpt #: 184 total cpu time spent up to now is 77.9 secs Computing kpt #: 185 total cpu time spent up to now is 78.7 secs Computing kpt #: 186 total cpu time spent up to now is 79.3 secs Computing kpt #: 187 total cpu time spent up to now is 79.8 secs Computing kpt #: 188 total cpu time spent up to now is 80.2 secs Computing kpt #: 189 total cpu time spent up to now is 80.6 secs Computing kpt #: 190 total cpu time spent up to now is 80.9 secs Computing kpt #: 191 total cpu time spent up to now is 81.2 secs Computing kpt #: 192 total cpu time spent up to now is 81.6 secs Computing kpt #: 193 total cpu time spent up to now is 81.9 secs Computing kpt #: 194 total cpu time spent up to now is 82.2 secs Computing kpt #: 195 total cpu time spent up to now is 82.5 secs Computing kpt #: 196 total cpu time spent up to now is 82.8 secs Computing kpt #: 197 total cpu time spent up to now is 83.1 secs Computing kpt #: 198 total cpu time spent up to now is 83.4 secs Computing kpt #: 199 total cpu time spent up to now is 83.7 secs Computing kpt #: 200 total cpu time spent up to now is 84.0 secs Computing kpt #: 201 total cpu time spent up to now is 84.3 secs Computing kpt #: 202 total cpu time spent up to now is 84.7 secs Computing kpt #: 203 total cpu time spent up to now is 85.0 secs Computing kpt #: 204 total cpu time spent up to now is 85.3 secs Computing kpt #: 205 total cpu time spent up to now is 85.6 secs Computing kpt #: 206 total cpu time spent up to now is 85.9 secs Computing kpt #: 207 total cpu time spent up to now is 86.2 secs Computing kpt #: 208 total cpu time spent up to now is 86.5 secs Computing kpt #: 209 total cpu time spent up to now is 86.8 secs Computing kpt #: 210 total cpu time spent up to now is 87.1 secs Computing kpt #: 211 total cpu time spent up to now is 87.4 secs Computing kpt #: 212 total cpu time spent up to now is 87.7 secs Computing kpt #: 213 total cpu time spent up to now is 88.0 secs Computing kpt #: 214 total cpu time spent up to now is 88.4 secs Computing kpt #: 215 total cpu time spent up to now is 88.7 secs Computing kpt #: 216 total cpu time spent up to now is 89.0 secs Computing kpt #: 217 total cpu time spent up to now is 89.3 secs Computing kpt #: 218 total cpu time spent up to now is 89.6 secs Computing kpt #: 219 total cpu time spent up to now is 89.9 secs Computing kpt #: 220 total cpu time spent up to now is 90.2 secs Computing kpt #: 221 total cpu time spent up to now is 90.5 secs Computing kpt #: 222 total cpu time spent up to now is 90.8 secs Computing kpt #: 223 total cpu time spent up to now is 91.1 secs Computing kpt #: 224 total cpu time spent up to now is 91.4 secs Computing kpt #: 225 total cpu time spent up to now is 91.7 secs Computing kpt #: 226 total cpu time spent up to now is 92.1 secs Computing kpt #: 227 total cpu time spent up to now is 92.4 secs Computing kpt #: 228 total cpu time spent up to now is 92.7 secs Computing kpt #: 229 total cpu time spent up to now is 93.0 secs Computing kpt #: 230 total cpu time spent up to now is 93.3 secs Computing kpt #: 231 total cpu time spent up to now is 93.6 secs Computing kpt #: 232 total cpu time spent up to now is 93.9 secs Computing kpt #: 233 total cpu time spent up to now is 94.2 secs Computing kpt #: 234 total cpu time spent up to now is 94.5 secs Computing kpt #: 235 total cpu time spent up to now is 94.8 secs Computing kpt #: 236 total cpu time spent up to now is 95.2 secs Computing kpt #: 237 total cpu time spent up to now is 95.5 secs Computing kpt #: 238 total cpu time spent up to now is 95.8 secs Computing kpt #: 239 total cpu time spent up to now is 96.1 secs Computing kpt #: 240 total cpu time spent up to now is 96.4 secs Computing kpt #: 241 total cpu time spent up to now is 96.7 secs Computing kpt #: 242 total cpu time spent up to now is 97.1 secs Computing kpt #: 243 total cpu time spent up to now is 97.4 secs Computing kpt #: 244 total cpu time spent up to now is 97.8 secs Computing kpt #: 245 total cpu time spent up to now is 98.2 secs Computing kpt #: 246 total cpu time spent up to now is 98.6 secs Computing kpt #: 247 total cpu time spent up to now is 99.1 secs Computing kpt #: 248 total cpu time spent up to now is 99.5 secs Computing kpt #: 249 total cpu time spent up to now is 100.1 secs Computing kpt #: 250 total cpu time spent up to now is 101.0 secs Computing kpt #: 251 total cpu time spent up to now is 101.7 secs Computing kpt #: 252 total cpu time spent up to now is 102.3 secs Computing kpt #: 253 total cpu time spent up to now is 102.9 secs Computing kpt #: 254 total cpu time spent up to now is 103.4 secs Computing kpt #: 255 total cpu time spent up to now is 103.9 secs Computing kpt #: 256 total cpu time spent up to now is 104.4 secs Computing kpt #: 257 total cpu time spent up to now is 105.0 secs Computing kpt #: 258 total cpu time spent up to now is 105.5 secs Computing kpt #: 259 total cpu time spent up to now is 106.0 secs Computing kpt #: 260 total cpu time spent up to now is 106.5 secs Computing kpt #: 261 total cpu time spent up to now is 107.1 secs Computing kpt #: 262 total cpu time spent up to now is 107.7 secs Computing kpt #: 263 total cpu time spent up to now is 108.3 secs Computing kpt #: 264 total cpu time spent up to now is 108.9 secs Computing kpt #: 265 total cpu time spent up to now is 109.5 secs Computing kpt #: 266 total cpu time spent up to now is 110.0 secs Computing kpt #: 267 total cpu time spent up to now is 110.5 secs Computing kpt #: 268 total cpu time spent up to now is 111.0 secs Computing kpt #: 269 total cpu time spent up to now is 111.5 secs Computing kpt #: 270 total cpu time spent up to now is 112.0 secs Computing kpt #: 271 total cpu time spent up to now is 112.5 secs Computing kpt #: 272 total cpu time spent up to now is 112.8 secs Computing kpt #: 273 total cpu time spent up to now is 113.1 secs Computing kpt #: 274 total cpu time spent up to now is 113.4 secs Computing kpt #: 275 total cpu time spent up to now is 113.7 secs Computing kpt #: 276 total cpu time spent up to now is 114.0 secs Computing kpt #: 277 total cpu time spent up to now is 114.3 secs Computing kpt #: 278 total cpu time spent up to now is 114.6 secs Computing kpt #: 279 total cpu time spent up to now is 114.9 secs Computing kpt #: 280 total cpu time spent up to now is 115.2 secs Computing kpt #: 281 total cpu time spent up to now is 115.6 secs Computing kpt #: 282 total cpu time spent up to now is 115.9 secs Computing kpt #: 283 total cpu time spent up to now is 116.2 secs Computing kpt #: 284 total cpu time spent up to now is 116.5 secs Computing kpt #: 285 total cpu time spent up to now is 116.8 secs Computing kpt #: 286 total cpu time spent up to now is 117.1 secs Computing kpt #: 287 total cpu time spent up to now is 117.4 secs Computing kpt #: 288 total cpu time spent up to now is 117.7 secs Computing kpt #: 289 total cpu time spent up to now is 118.1 secs Computing kpt #: 290 total cpu time spent up to now is 118.4 secs Computing kpt #: 291 total cpu time spent up to now is 118.7 secs Computing kpt #: 292 total cpu time spent up to now is 119.0 secs Computing kpt #: 293 total cpu time spent up to now is 119.3 secs Computing kpt #: 294 total cpu time spent up to now is 119.6 secs Computing kpt #: 295 total cpu time spent up to now is 119.9 secs Computing kpt #: 296 total cpu time spent up to now is 120.2 secs Computing kpt #: 297 total cpu time spent up to now is 120.6 secs Computing kpt #: 298 total cpu time spent up to now is 120.9 secs Computing kpt #: 299 total cpu time spent up to now is 121.2 secs Computing kpt #: 300 total cpu time spent up to now is 121.5 secs Computing kpt #: 301 total cpu time spent up to now is 121.8 secs Computing kpt #: 302 total cpu time spent up to now is 122.1 secs Computing kpt #: 303 total cpu time spent up to now is 122.4 secs Computing kpt #: 304 total cpu time spent up to now is 122.8 secs Computing kpt #: 305 total cpu time spent up to now is 123.1 secs Computing kpt #: 306 total cpu time spent up to now is 123.4 secs Computing kpt #: 307 total cpu time spent up to now is 123.7 secs Computing kpt #: 308 total cpu time spent up to now is 124.0 secs Computing kpt #: 309 total cpu time spent up to now is 124.3 secs Computing kpt #: 310 total cpu time spent up to now is 124.7 secs Computing kpt #: 311 total cpu time spent up to now is 125.0 secs Computing kpt #: 312 total cpu time spent up to now is 125.3 secs Computing kpt #: 313 total cpu time spent up to now is 125.6 secs Computing kpt #: 314 total cpu time spent up to now is 125.9 secs Computing kpt #: 315 total cpu time spent up to now is 126.2 secs Computing kpt #: 316 total cpu time spent up to now is 126.6 secs Computing kpt #: 317 total cpu time spent up to now is 126.9 secs Computing kpt #: 318 total cpu time spent up to now is 127.2 secs Computing kpt #: 319 total cpu time spent up to now is 127.7 secs Computing kpt #: 320 total cpu time spent up to now is 128.3 secs Computing kpt #: 321 total cpu time spent up to now is 128.8 secs Computing kpt #: 322 total cpu time spent up to now is 129.4 secs Computing kpt #: 323 total cpu time spent up to now is 129.9 secs Computing kpt #: 324 total cpu time spent up to now is 130.5 secs Computing kpt #: 325 total cpu time spent up to now is 131.0 secs Computing kpt #: 326 total cpu time spent up to now is 131.7 secs Computing kpt #: 327 total cpu time spent up to now is 132.3 secs Computing kpt #: 328 total cpu time spent up to now is 132.8 secs Computing kpt #: 329 total cpu time spent up to now is 133.3 secs Computing kpt #: 330 total cpu time spent up to now is 133.6 secs Computing kpt #: 331 total cpu time spent up to now is 134.0 secs Computing kpt #: 332 total cpu time spent up to now is 134.3 secs Computing kpt #: 333 total cpu time spent up to now is 134.6 secs Computing kpt #: 334 total cpu time spent up to now is 134.9 secs Computing kpt #: 335 total cpu time spent up to now is 135.2 secs Computing kpt #: 336 total cpu time spent up to now is 135.5 secs Computing kpt #: 337 total cpu time spent up to now is 135.8 secs Computing kpt #: 338 total cpu time spent up to now is 136.1 secs Computing kpt #: 339 total cpu time spent up to now is 136.4 secs Computing kpt #: 340 total cpu time spent up to now is 136.8 secs Computing kpt #: 341 total cpu time spent up to now is 137.1 secs Computing kpt #: 342 total cpu time spent up to now is 137.4 secs Computing kpt #: 343 total cpu time spent up to now is 137.7 secs Computing kpt #: 344 total cpu time spent up to now is 138.0 secs Computing kpt #: 345 total cpu time spent up to now is 138.3 secs Computing kpt #: 346 total cpu time spent up to now is 138.6 secs Computing kpt #: 347 total cpu time spent up to now is 138.9 secs Computing kpt #: 348 total cpu time spent up to now is 139.2 secs Computing kpt #: 349 total cpu time spent up to now is 139.5 secs Computing kpt #: 350 total cpu time spent up to now is 139.8 secs Computing kpt #: 351 total cpu time spent up to now is 140.1 secs Computing kpt #: 352 total cpu time spent up to now is 140.4 secs Computing kpt #: 353 total cpu time spent up to now is 140.7 secs Computing kpt #: 354 total cpu time spent up to now is 141.0 secs Computing kpt #: 355 total cpu time spent up to now is 141.3 secs Computing kpt #: 356 total cpu time spent up to now is 141.6 secs Computing kpt #: 357 total cpu time spent up to now is 141.9 secs Computing kpt #: 358 total cpu time spent up to now is 142.3 secs Computing kpt #: 359 total cpu time spent up to now is 142.6 secs Computing kpt #: 360 total cpu time spent up to now is 142.9 secs Computing kpt #: 361 total cpu time spent up to now is 143.2 secs Computing kpt #: 362 total cpu time spent up to now is 143.5 secs Computing kpt #: 363 total cpu time spent up to now is 143.8 secs Computing kpt #: 364 total cpu time spent up to now is 144.1 secs Computing kpt #: 365 total cpu time spent up to now is 144.4 secs ethr = 4.17E-08, avg # of iterations = 23.6 total cpu time spent up to now is 144.4 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 5287 PWs) bands (ev): -91.4896 -91.4896 -91.4876 -91.4876 -91.1897 -91.1897 -91.1809 -91.1809 -91.1809 -91.1809 -1.2763 -1.2763 4.4489 4.4489 4.4499 4.4499 4.4718 4.4718 6.4492 6.4492 6.7505 6.7505 7.1259 7.1259 7.2266 7.2266 10.1581 10.1581 10.2128 10.2128 13.1195 13.1195 k = 0.0125 0.0072-0.0000 ( 5295 PWs) bands (ev): -91.4896 -91.4896 -91.4876 -91.4876 -91.1897 -91.1897 -91.1809 -91.1809 -91.1809 -91.1809 -1.2749 -1.2749 4.3407 4.3407 4.4614 4.4614 4.5705 4.5705 6.4490 6.4490 6.7441 6.7441 7.1282 7.1282 7.2280 7.2280 10.1581 10.1581 10.2128 10.2128 13.1235 13.1235 k = 0.0250 0.0144-0.0000 ( 5291 PWs) bands (ev): -91.4896 -91.4896 -91.4876 -91.4876 -91.1897 -91.1897 -91.1809 -91.1809 -91.1809 -91.1809 -1.2709 -1.2709 4.2289 4.2289 4.4634 4.4634 4.6862 4.6862 6.4485 6.4485 6.7255 6.7255 7.1347 7.1347 7.2323 7.2323 10.1576 10.1576 10.2130 10.2130 13.1352 13.1924 k = 0.0375 0.0217-0.0000 ( 5291 PWs) bands (ev): -91.4896 -91.4896 -91.4876 -91.4876 -91.1896 -91.1896 -91.1809 -91.1809 -91.1809 -91.1809 -1.2641 -1.2641 4.1184 4.1184 4.4666 4.4666 4.8034 4.8034 6.4475 6.4475 6.6963 6.6963 7.1439 7.1439 7.2393 7.2393 10.1559 10.1559 10.2143 10.2143 13.1063 13.1063 k = 0.0500 0.0289-0.0000 ( 5291 PWs) bands (ev): -91.4896 -91.4896 -91.4876 -91.4876 -91.1896 -91.1896 -91.1809 -91.1809 -91.1809 -91.1809 -1.2546 -1.2546 4.0092 4.0092 4.4710 4.4710 4.9214 4.9214 6.4462 6.4462 6.6583 6.6583 7.1547 7.1547 7.2490 7.2490 10.1518 10.1518 10.2175 10.2175 13.0050 13.0050 k = 0.0625 0.0361-0.0000 ( 5287 PWs) bands (ev): -91.4896 -91.4896 -91.4877 -91.4877 -91.1896 -91.1896 -91.1809 -91.1809 -91.1809 -91.1809 -1.2424 -1.2424 3.9016 3.9016 4.4766 4.4766 5.0400 5.0400 6.4446 6.4446 6.6133 6.6133 7.1662 7.1662 7.2612 7.2612 10.1446 10.1446 10.2230 10.2230 12.8962 12.8962 k = 0.0750 0.0433-0.0000 ( 5273 PWs) bands (ev): -91.4896 -91.4896 -91.4877 -91.4877 -91.1896 -91.1896 -91.1810 -91.1810 -91.1809 -91.1809 -1.2275 -1.2275 3.7954 3.7954 4.4834 4.4834 5.1587 5.1587 6.4425 6.4425 6.5632 6.5632 7.1777 7.1777 7.2756 7.2756 10.1345 10.1345 10.2307 10.2307 12.7851 12.7851 k = 0.0875 0.0505-0.0000 ( 5277 PWs) bands (ev): -91.4896 -91.4896 -91.4877 -91.4877 -91.1895 -91.1895 -91.1810 -91.1810 -91.1809 -91.1809 -1.2099 -1.2099 3.6907 3.6907 4.4914 4.4914 5.2766 5.2766 6.4398 6.4398 6.5099 6.5099 7.1894 7.1894 7.2917 7.2917 10.1215 10.1215 10.2396 10.2396 12.6750 12.6750 k = 0.1000 0.0577-0.0000 ( 5281 PWs) bands (ev): -91.4896 -91.4896 -91.4877 -91.4877 -91.1895 -91.1895 -91.1811 -91.1811 -91.1809 -91.1809 -1.1896 -1.1896 3.5873 3.5873 4.5005 4.5005 5.3925 5.3925 6.4331 6.4331 6.4590 6.4590 7.2013 7.2013 7.3093 7.3093 10.1063 10.1063 10.2489 10.2489 12.5684 12.5684 k = 0.1125 0.0650-0.0000 ( 5269 PWs) bands (ev): -91.4896 -91.4896 -91.4877 -91.4877 -91.1894 -91.1894 -91.1811 -91.1811 -91.1809 -91.1809 -1.1667 -1.1667 3.4854 3.4854 4.5107 4.5107 5.5040 5.5040 6.3951 6.3951 6.4404 6.4404 7.2136 7.2136 7.3280 7.3280 10.0890 10.0890 10.2575 10.2575 12.4674 12.4674 k = 0.1250 0.0722-0.0000 ( 5269 PWs) bands (ev): -91.4896 -91.4896 -91.4877 -91.4877 -91.1894 -91.1894 -91.1812 -91.1812 -91.1809 -91.1809 -1.1412 -1.1412 3.3847 3.3847 4.5219 4.5219 5.6070 5.6070 6.3481 6.3481 6.4367 6.4367 7.2264 7.2264 7.3480 7.3480 10.0700 10.0700 10.2645 10.2645 12.3736 12.3736 k = 0.1375 0.0794-0.0000 ( 5273 PWs) bands (ev): -91.4895 -91.4895 -91.4877 -91.4877 -91.1893 -91.1893 -91.1812 -91.1812 -91.1809 -91.1809 -1.1130 -1.1130 3.2854 3.2854 4.5340 4.5340 5.6938 5.6938 6.3139 6.3139 6.4341 6.4341 7.2398 7.2398 7.3693 7.3693 10.0495 10.0495 10.2686 10.2686 12.2885 12.2885 k = 0.1500 0.0866-0.0000 ( 5275 PWs) bands (ev): -91.4895 -91.4895 -91.4877 -91.4877 -91.1893 -91.1893 -91.1813 -91.1813 -91.1809 -91.1809 -1.0822 -1.0822 3.1872 3.1872 4.5470 4.5470 5.7521 5.7521 6.3058 6.3058 6.4319 6.4319 7.2539 7.2539 7.3921 7.3921 10.0279 10.0279 10.2687 10.2687 12.2135 12.2135 k = 0.1625 0.0938-0.0000 ( 5265 PWs) bands (ev): -91.4895 -91.4895 -91.4877 -91.4877 -91.1892 -91.1892 -91.1814 -91.1814 -91.1809 -91.1809 -1.0489 -1.0489 3.0902 3.0902 4.5609 4.5609 5.7708 5.7708 6.3352 6.3352 6.4300 6.4300 7.2688 7.2688 7.4169 7.4169 10.0052 10.0052 10.2636 10.2636 12.1500 12.1500 k = 0.1750 0.1010-0.0000 ( 5267 PWs) bands (ev): -91.4895 -91.4895 -91.4878 -91.4878 -91.1891 -91.1891 -91.1814 -91.1814 -91.1809 -91.1809 -1.0130 -1.0130 2.9943 2.9943 4.5755 4.5755 5.7511 5.7511 6.4008 6.4008 6.4284 6.4284 7.2844 7.2844 7.4443 7.4443 9.9818 9.9818 10.2523 10.2523 12.0989 12.0989 k = 0.1875 0.1083-0.0000 ( 5259 PWs) bands (ev): -91.4895 -91.4895 -91.4878 -91.4878 -91.1890 -91.1890 -91.1815 -91.1815 -91.1809 -91.1809 -0.9746 -0.9746 2.8994 2.8994 4.5907 4.5907 5.7050 5.7050 6.4270 6.4270 6.4901 6.4901 7.3007 7.3007 7.4752 7.4752 9.9578 9.9578 10.2342 10.2342 12.0610 12.0610 k = 0.2000 0.1155-0.0000 ( 5259 PWs) bands (ev): -91.4895 -91.4895 -91.4878 -91.4878 -91.1889 -91.1889 -91.1816 -91.1816 -91.1809 -91.1809 -0.9337 -0.9337 2.8054 2.8054 4.6065 4.6065 5.6439 5.6439 6.4260 6.4260 6.5911 6.5911 7.3177 7.3177 7.5106 7.5106 9.9335 9.9335 10.2088 10.2088 12.0367 12.0367 k = 0.2125 0.1227-0.0000 ( 5257 PWs) bands (ev): -91.4894 -91.4894 -91.4878 -91.4878 -91.1888 -91.1888 -91.1817 -91.1817 -91.1809 -91.1809 -0.8903 -0.8903 2.7122 2.7122 4.6228 4.6228 5.5746 5.5746 6.4254 6.4254 6.6959 6.6959 7.3353 7.3353 7.5523 7.5523 9.9089 9.9089 10.1761 10.1761 12.0258 12.0258 k = 0.2250 0.1299-0.0000 ( 5245 PWs) bands (ev): -91.4894 -91.4894 -91.4878 -91.4878 -91.1888 -91.1888 -91.1818 -91.1818 -91.1809 -91.1809 -0.8446 -0.8446 2.6198 2.6198 4.6394 4.6394 5.5010 5.5010 6.4252 6.4252 6.7988 6.7988 7.3535 7.3535 7.6020 7.6020 9.8842 9.8842 10.1367 10.1367 12.0279 12.0279 k = 0.2375 0.1371-0.0000 ( 5245 PWs) bands (ev): -91.4894 -91.4894 -91.4879 -91.4879 -91.1887 -91.1887 -91.1819 -91.1819 -91.1808 -91.1808 -0.7964 -0.7964 2.5281 2.5281 4.6564 4.6564 5.4253 5.4253 6.4255 6.4255 6.8959 6.8959 7.3723 7.3723 7.6622 7.6622 9.8597 9.8597 10.0912 10.0912 12.0419 12.0419 k = 0.2500 0.1443-0.0000 ( 5237 PWs) bands (ev): -91.4894 -91.4894 -91.4879 -91.4879 -91.1886 -91.1886 -91.1820 -91.1820 -91.1808 -91.1808 -0.7460 -0.7460 2.4369 2.4369 4.6735 4.6735 5.3491 5.3491 6.4262 6.4262 6.9839 6.9839 7.3914 7.3914 7.7349 7.7349 9.8354 9.8354 10.0408 10.0408 12.0668 12.0668 k = 0.2625 0.1516-0.0000 ( 5235 PWs) bands (ev): -91.4893 -91.4893 -91.4879 -91.4879 -91.1884 -91.1884 -91.1821 -91.1821 -91.1808 -91.1808 -0.6932 -0.6932 2.3463 2.3463 4.6906 4.6906 5.2732 5.2732 6.4273 6.4273 7.0606 7.0606 7.4109 7.4109 7.8214 7.8214 9.8115 9.8115 9.9865 9.9865 12.1011 12.1011 k = 0.2750 0.1588-0.0000 ( 5227 PWs) bands (ev): -91.4893 -91.4893 -91.4879 -91.4879 -91.1883 -91.1883 -91.1822 -91.1822 -91.1808 -91.1808 -0.6382 -0.6382 2.2561 2.2561 4.7078 4.7078 5.1986 5.1986 6.4290 6.4290 7.1256 7.1256 7.4307 7.4307 7.9217 7.9217 9.7881 9.7881 9.9295 9.9295 12.1436 12.1436 k = 0.2875 0.1660-0.0000 ( 5207 PWs) bands (ev): -91.4893 -91.4893 -91.4879 -91.4879 -91.1882 -91.1882 -91.1823 -91.1823 -91.1808 -91.1808 -0.5810 -0.5810 2.1663 2.1663 4.7248 4.7248 5.1257 5.1257 6.4311 6.4311 7.1795 7.1795 7.4506 7.4506 8.0348 8.0348 9.7652 9.7652 9.8709 9.8709 12.1930 12.1930 k = 0.3000 0.1732-0.0000 ( 5219 PWs) bands (ev): -91.4893 -91.4893 -91.4880 -91.4880 -91.1881 -91.1881 -91.1824 -91.1824 -91.1808 -91.1808 -0.5217 -0.5217 2.0768 2.0768 4.7415 4.7415 5.0552 5.0552 6.4336 6.4336 7.2239 7.2239 7.4705 7.4705 8.1586 8.1586 9.7428 9.7428 9.8118 9.8118 12.2478 12.2478 k = 0.3125 0.1804-0.0000 ( 5218 PWs) bands (ev): -91.4892 -91.4892 -91.4880 -91.4880 -91.1880 -91.1880 -91.1825 -91.1825 -91.1808 -91.1808 -0.4603 -0.4603 1.9876 1.9876 4.7577 4.7577 4.9874 4.9874 6.4365 6.4365 7.2608 7.2608 7.4903 7.4903 8.2911 8.2911 9.7201 9.7201 9.7542 9.7542 12.3069 12.3069 k = 0.3250 0.1876-0.0000 ( 5216 PWs) bands (ev): -91.4892 -91.4892 -91.4880 -91.4880 -91.1879 -91.1879 -91.1826 -91.1826 -91.1808 -91.1808 -0.3969 -0.3969 1.8986 1.8986 4.7733 4.7733 4.9228 4.9228 6.4397 6.4397 7.2917 7.2917 7.5099 7.5099 8.4303 8.4303 9.6864 9.6864 9.7093 9.7093 12.3689 12.3689 k = 0.3375 0.1949-0.0000 ( 5214 PWs) bands (ev): -91.4892 -91.4892 -91.4881 -91.4881 -91.1878 -91.1878 -91.1828 -91.1828 -91.1808 -91.1808 -0.3315 -0.3315 1.8098 1.8098 4.7875 4.7875 4.8624 4.8624 6.4432 6.4432 7.3178 7.3178 7.5292 7.5292 8.5746 8.5746 9.6336 9.6336 9.6863 9.6863 12.4278 12.4278 k = 0.3500 0.2021-0.0000 ( 5210 PWs) bands (ev): -91.4891 -91.4891 -91.4881 -91.4881 -91.1877 -91.1877 -91.1829 -91.1829 -91.1808 -91.1808 -0.2643 -0.2643 1.7212 1.7212 4.7903 4.7903 4.8164 4.8164 6.4469 6.4469 7.3402 7.3402 7.5478 7.5478 8.7227 8.7227 9.5797 9.5797 9.6676 9.6676 12.3579 12.3579 k = 0.3625 0.2093-0.0000 ( 5210 PWs) bands (ev): -91.4891 -91.4891 -91.4881 -91.4881 -91.1875 -91.1875 -91.1830 -91.1830 -91.1808 -91.1808 -0.1953 -0.1953 1.6328 1.6328 4.7457 4.7457 4.8209 4.8209 6.4508 6.4508 7.3595 7.3595 7.5659 7.5659 8.8736 8.8736 9.5281 9.5281 9.6506 9.6506 12.2470 12.2470 k = 0.3750 0.2165-0.0000 ( 5216 PWs) bands (ev): -91.4891 -91.4891 -91.4881 -91.4881 -91.1874 -91.1874 -91.1831 -91.1831 -91.1808 -91.1808 -0.1246 -0.1246 1.5445 1.5445 4.6968 4.6968 4.8330 4.8330 6.4548 6.4548 7.3763 7.3763 7.5831 7.5831 9.0264 9.0264 9.4795 9.4795 9.6350 9.6350 12.1315 12.1315 k = 0.3875 0.2237-0.0000 ( 5212 PWs) bands (ev): -91.4891 -91.4891 -91.4882 -91.4882 -91.1873 -91.1873 -91.1832 -91.1832 -91.1808 -91.1808 -0.0523 -0.0523 1.4565 1.4565 4.6514 4.6514 4.8448 4.8448 6.4587 6.4587 7.3908 7.3908 7.5992 7.5992 9.1802 9.1802 9.4344 9.4344 9.6208 9.6208 12.0121 12.0121 k = 0.4000 0.2309-0.0000 ( 5212 PWs) bands (ev): -91.4890 -91.4890 -91.4882 -91.4882 -91.1872 -91.1872 -91.1833 -91.1833 -91.1808 -91.1808 0.0215 0.0215 1.3688 1.3688 4.6103 4.6103 4.8557 4.8557 6.4626 6.4626 7.4034 7.4034 7.6143 7.6143 9.3333 9.3333 9.3941 9.3941 9.6080 9.6080 11.8896 11.8896 k = 0.4125 0.2382-0.0000 ( 5208 PWs) bands (ev): -91.4890 -91.4890 -91.4882 -91.4882 -91.1871 -91.1871 -91.1834 -91.1834 -91.1808 -91.1808 0.0967 0.0967 1.2815 1.2815 4.5737 4.5737 4.8656 4.8656 6.4663 6.4663 7.4143 7.4143 7.6280 7.6280 9.3548 9.3548 9.4887 9.4887 9.5968 9.5968 11.7644 11.7644 k = 0.4250 0.2454-0.0000 ( 5208 PWs) bands (ev): -91.4890 -91.4890 -91.4882 -91.4882 -91.1870 -91.1870 -91.1835 -91.1835 -91.1808 -91.1808 0.1730 0.1730 1.1947 1.1947 4.5417 4.5417 4.8744 4.8744 6.4696 6.4696 7.4235 7.4235 7.6402 7.6402 9.3224 9.3224 9.5857 9.5857 9.6414 9.6414 11.6374 11.6374 k = 0.4375 0.2526-0.0000 ( 5204 PWs) bands (ev): -91.4890 -91.4890 -91.4882 -91.4882 -91.1869 -91.1869 -91.1836 -91.1836 -91.1808 -91.1808 0.2503 0.2503 1.1085 1.1085 4.5145 4.5145 4.8819 4.8819 6.4727 6.4727 7.4312 7.4312 7.6508 7.6508 9.2943 9.2943 9.5778 9.5778 9.7893 9.7893 11.5101 11.5101 k = 0.4500 0.2598-0.0000 ( 5206 PWs) bands (ev): -91.4890 -91.4890 -91.4883 -91.4883 -91.1869 -91.1869 -91.1837 -91.1837 -91.1808 -91.1808 0.3282 0.3282 1.0235 1.0235 4.4921 4.4921 4.8882 4.8882 6.4753 6.4753 7.4374 7.4374 7.6597 7.6597 9.2710 9.2710 9.5709 9.5709 9.9321 9.9321 11.3847 11.3847 k = 0.4625 0.2670-0.0000 ( 5210 PWs) bands (ev): -91.4889 -91.4889 -91.4883 -91.4883 -91.1868 -91.1868 -91.1837 -91.1837 -91.1809 -91.1809 0.4059 0.4059 0.9401 0.9401 4.4746 4.4746 4.8931 4.8931 6.4774 6.4774 7.4423 7.4423 7.6667 7.6667 9.2528 9.2528 9.5654 9.5654 10.0652 10.0652 11.2653 11.2653 k = 0.4750 0.2742-0.0000 ( 5218 PWs) bands (ev): -91.4889 -91.4889 -91.4883 -91.4883 -91.1868 -91.1868 -91.1838 -91.1838 -91.1809 -91.1809 0.4818 0.4818 0.8603 0.8603 4.4621 4.4621 4.8966 4.8966 6.4789 6.4789 7.4457 7.4457 7.6718 7.6718 9.2396 9.2396 9.5616 9.5616 10.1809 10.1809 11.1594 11.1594 k = 0.4875 0.2815-0.0000 ( 5218 PWs) bands (ev): -91.4889 -91.4889 -91.4883 -91.4883 -91.1867 -91.1867 -91.1838 -91.1838 -91.1809 -91.1809 0.5496 0.5496 0.7901 0.7901 4.4546 4.4546 4.8987 4.8987 6.4798 6.4798 7.4477 7.4477 7.6749 7.6749 9.2317 9.2317 9.5592 9.5592 10.2650 10.2650 11.0812 11.0812 k = 0.5000 0.2887-0.0000 ( 5202 PWs) bands (ev): -91.4889 -91.4889 -91.4883 -91.4883 -91.1867 -91.1867 -91.1838 -91.1838 -91.1809 -91.1809 0.5839 0.5839 0.7550 0.7550 4.4521 4.4521 4.8994 4.8994 6.4801 6.4801 7.4484 7.4484 7.6759 7.6759 9.2291 9.2291 9.5584 9.5584 10.2970 10.2970 11.0512 11.0512 k = 0.5000 0.2887-0.0000 ( 5202 PWs) bands (ev): -91.4889 -91.4889 -91.4883 -91.4883 -91.1867 -91.1867 -91.1838 -91.1838 -91.1809 -91.1809 0.5839 0.5839 0.7550 0.7550 4.4521 4.4521 4.8994 4.8994 6.4801 6.4801 7.4484 7.4484 7.6759 7.6759 9.2291 9.2291 9.5584 9.5584 10.2970 10.2970 11.0512 11.0512 k = 0.4928 0.3012-0.0000 ( 5204 PWs) bands (ev): -91.4889 -91.4889 -91.4883 -91.4883 -91.1867 -91.1867 -91.1838 -91.1838 -91.1809 -91.1809 0.5847 0.5847 0.7564 0.7564 4.4162 4.4162 4.9354 4.9354 6.4815 6.4815 7.4485 7.4485 7.6748 7.6748 9.1869 9.1869 9.6032 9.6032 10.2968 10.2968 11.0525 11.0525 k = 0.4855 0.3138-0.0000 ( 5216 PWs) bands (ev): -91.4889 -91.4889 -91.4883 -91.4883 -91.1867 -91.1867 -91.1838 -91.1838 -91.1809 -91.1809 0.5869 0.5869 0.7604 0.7604 4.3306 4.3306 5.0215 5.0215 6.4857 6.4857 7.4488 7.4488 7.6716 7.6716 9.0957 9.0957 9.7020 9.7020 10.2961 10.2961 11.0566 11.0566 k = 0.4783 0.3263-0.0000 ( 5220 PWs) bands (ev): -91.4889 -91.4889 -91.4883 -91.4883 -91.1867 -91.1867 -91.1838 -91.1838 -91.1809 -91.1809 0.5907 0.5907 0.7671 0.7671 4.2231 4.2231 5.1296 5.1296 6.4925 6.4925 7.4493 7.4493 7.6663 7.6663 8.9895 8.9895 9.8207 9.8207 10.2951 10.2951 11.0632 11.0632 k = 0.4710 0.3389-0.0000 ( 5224 PWs) bands (ev): -91.4889 -91.4889 -91.4883 -91.4883 -91.1867 -91.1867 -91.1838 -91.1838 -91.1809 -91.1809 0.5960 0.5960 0.7765 0.7765 4.1067 4.1067 5.2469 5.2469 6.5022 6.5022 7.4499 7.4499 7.6589 7.6589 8.8794 8.8794 9.9484 9.9484 10.2942 10.2942 11.0721 11.0721 k = 0.4638 0.3514-0.0000 ( 5224 PWs) bands (ev): -91.4889 -91.4889 -91.4883 -91.4883 -91.1867 -91.1867 -91.1839 -91.1839 -91.1809 -91.1809 0.6029 0.6029 0.7883 0.7883 3.9866 3.9866 5.3681 5.3681 6.5146 6.5146 7.4503 7.4503 7.6496 7.6496 8.7691 8.7691 10.0812 10.0812 10.2938 10.2938 11.0832 11.0832 k = 0.4565 0.3640-0.0000 ( 5222 PWs) bands (ev): -91.4889 -91.4889 -91.4883 -91.4883 -91.1866 -91.1866 -91.1839 -91.1839 -91.1809 -91.1809 0.6113 0.6113 0.8026 0.8026 3.8652 3.8652 5.4907 5.4907 6.5297 6.5297 7.4506 7.4506 7.6385 7.6385 8.6599 8.6599 10.2171 10.2171 10.2949 10.2949 11.0959 11.0959 k = 0.4493 0.3765-0.0000 ( 5222 PWs) bands (ev): -91.4889 -91.4889 -91.4883 -91.4883 -91.1866 -91.1866 -91.1839 -91.1839 -91.1809 -91.1809 0.6211 0.6211 0.8191 0.8191 3.7439 3.7439 5.6133 5.6133 6.5476 6.5476 7.4504 7.4504 7.6256 7.6256 8.5526 8.5526 10.2936 10.2936 10.3598 10.3598 11.1099 11.1099 k = 0.4420 0.3891-0.0000 ( 5230 PWs) bands (ev): -91.4889 -91.4889 -91.4883 -91.4883 -91.1865 -91.1865 -91.1840 -91.1840 -91.1809 -91.1809 0.6326 0.6326 0.8378 0.8378 3.6235 3.6235 5.7351 5.7351 6.5682 6.5682 7.4495 7.4495 7.6112 7.6112 8.4475 8.4475 10.2983 10.2983 10.5009 10.5009 11.1247 11.1247 k = 0.4348 0.4016-0.0000 ( 5242 PWs) bands (ev): -91.4889 -91.4889 -91.4883 -91.4883 -91.1865 -91.1865 -91.1840 -91.1840 -91.1809 -91.1809 0.6455 0.6455 0.8584 0.8584 3.5046 3.5046 5.8554 5.8554 6.5915 6.5915 7.4477 7.4477 7.5953 7.5953 8.3448 8.3448 10.3048 10.3048 10.6450 10.6450 11.1396 11.1396 k = 0.4275 0.4142-0.0000 ( 5242 PWs) bands (ev): -91.4889 -91.4889 -91.4884 -91.4884 -91.1864 -91.1864 -91.1841 -91.1841 -91.1809 -91.1809 0.6600 0.6600 0.8805 0.8805 3.3880 3.3880 5.9735 5.9735 6.6176 6.6176 7.4447 7.4447 7.5781 7.5781 8.2448 8.2448 10.3143 10.3143 10.7911 10.7911 11.1539 11.1539 k = 0.4203 0.4267-0.0000 ( 5246 PWs) bands (ev): -91.4889 -91.4889 -91.4884 -91.4884 -91.1864 -91.1864 -91.1842 -91.1842 -91.1809 -91.1809 0.6761 0.6761 0.9039 0.9039 3.2740 3.2740 6.0892 6.0892 6.6464 6.6464 7.4403 7.4403 7.5598 7.5598 8.1474 8.1474 10.3277 10.3277 10.9387 10.9387 11.1669 11.1669 k = 0.4130 0.4393-0.0000 ( 5242 PWs) bands (ev): -91.4888 -91.4888 -91.4884 -91.4884 -91.1863 -91.1863 -91.1842 -91.1842 -91.1809 -91.1809 0.6937 0.6937 0.9282 0.9282 3.1633 3.1633 6.2018 6.2018 6.6779 6.6779 7.4341 7.4341 7.5405 7.5405 8.0528 8.0528 10.3455 10.3455 11.0876 11.0876 11.1778 11.1778 k = 0.4058 0.4518-0.0000 ( 5242 PWs) bands (ev): -91.4888 -91.4888 -91.4884 -91.4884 -91.1862 -91.1862 -91.1843 -91.1843 -91.1809 -91.1809 0.7128 0.7128 0.9527 0.9527 3.0565 3.0565 6.3111 6.3111 6.7121 6.7121 7.4259 7.4259 7.5204 7.5204 7.9610 7.9610 10.3681 10.3681 11.1855 11.1855 11.2374 11.2374 k = 0.3986 0.4644-0.0000 ( 5230 PWs) bands (ev): -91.4888 -91.4888 -91.4884 -91.4884 -91.1862 -91.1862 -91.1844 -91.1844 -91.1809 -91.1809 0.7335 0.7335 0.9769 0.9769 2.9545 2.9545 6.4165 6.4165 6.7490 6.7490 7.4156 7.4156 7.4996 7.4996 7.8721 7.8721 10.3961 10.3961 11.1893 11.1893 11.3877 11.3877 k = 0.3913 0.4769-0.0000 ( 5234 PWs) bands (ev): -91.4888 -91.4888 -91.4884 -91.4884 -91.1861 -91.1861 -91.1845 -91.1845 -91.1809 -91.1809 0.7557 0.7557 0.9999 0.9999 2.8580 2.8580 6.5177 6.5177 6.7885 6.7885 7.4028 7.4028 7.4783 7.4783 7.7860 7.7860 10.4298 10.4298 11.1880 11.1880 11.5378 11.5378 k = 0.3841 0.4895-0.0000 ( 5234 PWs) bands (ev): -91.4888 -91.4888 -91.4885 -91.4885 -91.1860 -91.1860 -91.1845 -91.1845 -91.1809 -91.1809 0.7795 0.7795 1.0207 1.0207 2.7681 2.7681 6.6142 6.6142 6.8308 6.8308 7.3877 7.3877 7.4565 7.4565 7.7028 7.7028 10.4693 10.4693 11.1806 11.1806 11.6871 11.6871 k = 0.3768 0.5020-0.0000 ( 5240 PWs) bands (ev): -91.4887 -91.4887 -91.4885 -91.4885 -91.1859 -91.1859 -91.1846 -91.1846 -91.1809 -91.1809 0.8048 0.8048 1.0381 1.0381 2.6861 2.6861 6.7054 6.7054 6.8757 6.8757 7.3703 7.3703 7.4345 7.4345 7.6226 7.6226 10.5146 10.5146 11.1662 11.1662 11.8345 11.8345 k = 0.3696 0.5146-0.0000 ( 5236 PWs) bands (ev): -91.4887 -91.4887 -91.4885 -91.4885 -91.1858 -91.1858 -91.1847 -91.1847 -91.1809 -91.1809 0.8316 0.8316 1.0508 1.0508 2.6133 2.6133 6.7907 6.7907 6.9233 6.9233 7.3510 7.3510 7.4122 7.4122 7.5453 7.5453 10.5657 10.5657 11.1440 11.1440 11.9785 11.9785 k = 0.3623 0.5271-0.0000 ( 5228 PWs) bands (ev): -91.4887 -91.4887 -91.4885 -91.4885 -91.1857 -91.1857 -91.1848 -91.1848 -91.1809 -91.1809 0.8599 0.8599 1.0573 1.0573 2.5514 2.5514 6.8689 6.8689 6.9736 6.9736 7.3307 7.3307 7.3897 7.3897 7.4711 7.4711 10.6223 10.6223 11.1130 11.1130 12.1168 12.1168 k = 0.3551 0.5397-0.0000 ( 5232 PWs) bands (ev): -91.4887 -91.4887 -91.4885 -91.4885 -91.1856 -91.1856 -91.1849 -91.1849 -91.1809 -91.1809 0.8897 0.8897 1.0561 1.0561 2.5017 2.5017 6.9381 6.9381 7.0267 7.0267 7.3111 7.3111 7.3666 7.3666 7.4005 7.4005 10.6839 10.6839 11.0729 11.0729 12.2456 12.2456 k = 0.3478 0.5522-0.0000 ( 5228 PWs) bands (ev): -91.4887 -91.4887 -91.4886 -91.4886 -91.1855 -91.1855 -91.1850 -91.1850 -91.1809 -91.1809 0.9206 0.9206 1.0463 1.0463 2.4655 2.4655 6.9947 6.9947 7.0824 7.0824 7.2956 7.2956 7.3274 7.3274 7.3490 7.3490 10.7499 10.7499 11.0232 11.0232 12.3590 12.3590 k = 0.3406 0.5648-0.0000 ( 5222 PWs) bands (ev): -91.4886 -91.4886 -91.4886 -91.4886 -91.1854 -91.1854 -91.1851 -91.1851 -91.1809 -91.1809 0.9517 0.9517 1.0279 1.0279 2.4437 2.4437 7.0326 7.0326 7.1406 7.1406 7.2635 7.2635 7.2909 7.2909 7.3252 7.3252 10.8192 10.8192 10.9642 10.9642 12.4465 12.4465 k = 0.3333 0.5774-0.0000 ( 5214 PWs) bands (ev): -91.4886 -91.4886 -91.4886 -91.4886 -91.1853 -91.1853 -91.1853 -91.1853 -91.1809 -91.1809 0.9726 0.9726 1.0113 1.0113 2.4365 2.4365 7.0456 7.0456 7.1971 7.1971 7.2048 7.2048 7.3007 7.3007 7.3057 7.3057 10.8794 10.8794 10.9076 10.9076 12.4845 12.4845 k = 0.3333 0.5774-0.0000 ( 5214 PWs) bands (ev): -91.4886 -91.4886 -91.4886 -91.4886 -91.1853 -91.1853 -91.1853 -91.1853 -91.1809 -91.1809 0.9726 0.9726 1.0113 1.0113 2.4365 2.4365 7.0456 7.0456 7.1971 7.1971 7.2048 7.2048 7.3007 7.3007 7.3057 7.3057 10.8794 10.8794 10.9076 10.9076 12.4845 12.4845 k = 0.3261 0.5648-0.0000 ( 5226 PWs) bands (ev): -91.4886 -91.4886 -91.4886 -91.4886 -91.1854 -91.1854 -91.1851 -91.1851 -91.1809 -91.1809 0.9468 0.9468 1.0331 1.0331 2.4435 2.4435 7.0345 7.0345 7.1410 7.1410 7.2616 7.2616 7.2838 7.2838 7.3320 7.3320 10.8135 10.8135 10.9698 10.9698 12.4625 12.4625 k = 0.3188 0.5522-0.0000 ( 5234 PWs) bands (ev): -91.4887 -91.4887 -91.4886 -91.4886 -91.1855 -91.1855 -91.1850 -91.1850 -91.1809 -91.1809 0.8998 0.8998 1.0689 1.0689 2.4636 2.4636 7.0067 7.0067 7.0840 7.0840 7.2590 7.2590 7.3303 7.3303 7.3695 7.3695 10.7265 10.7265 11.0453 11.0453 12.4267 12.4267 k = 0.3116 0.5397-0.0000 ( 5232 PWs) bands (ev): -91.4887 -91.4887 -91.4885 -91.4885 -91.1856 -91.1856 -91.1849 -91.1849 -91.1809 -91.1809 0.8438 0.8438 1.1079 1.1079 2.4955 2.4955 6.9689 6.9689 7.0296 7.0296 7.2386 7.2386 7.3974 7.3974 7.4099 7.4099 10.6308 10.6308 11.1215 11.1215 12.3875 12.3875 k = 0.3043 0.5271-0.0000 ( 5228 PWs) bands (ev): -91.4887 -91.4887 -91.4885 -91.4885 -91.1857 -91.1857 -91.1848 -91.1848 -91.1809 -91.1809 0.7811 0.7811 1.1489 1.1489 2.5377 2.5377 6.9250 6.9250 6.9777 6.9777 7.2182 7.2182 7.4491 7.4491 7.4674 7.4674 10.5274 10.5274 11.1973 11.1973 12.3437 12.3437 k = 0.2971 0.5146-0.0000 ( 5224 PWs) bands (ev): -91.4887 -91.4887 -91.4885 -91.4885 -91.1859 -91.1859 -91.1846 -91.1846 -91.1809 -91.1809 0.7135 0.7135 1.1918 1.1918 2.5889 2.5889 6.8768 6.8768 6.9284 6.9284 7.1981 7.1981 7.4859 7.4859 7.5396 7.5396 10.4172 10.4172 11.2721 11.2721 12.2847 12.2847 k = 0.2899 0.5020-0.0000 ( 5228 PWs) bands (ev): -91.4888 -91.4888 -91.4884 -91.4884 -91.1860 -91.1860 -91.1845 -91.1845 -91.1809 -91.1809 0.6421 0.6421 1.2364 1.2364 2.6478 2.6478 6.8256 6.8256 6.8816 6.8816 7.1783 7.1783 7.5193 7.5193 7.6142 7.6142 10.3009 10.3009 11.3454 11.3454 12.2048 12.2048 k = 0.2826 0.4895-0.0000 ( 5224 PWs) bands (ev): -91.4888 -91.4888 -91.4884 -91.4884 -91.1861 -91.1861 -91.1844 -91.1844 -91.1809 -91.1809 0.5682 0.5682 1.2827 1.2827 2.7131 2.7131 6.7720 6.7720 6.8376 6.8376 7.1588 7.1588 7.5488 7.5488 7.6911 7.6911 10.1793 10.1793 11.4172 11.4172 12.1164 12.1164 k = 0.2754 0.4769-0.0000 ( 5216 PWs) bands (ev): -91.4888 -91.4888 -91.4884 -91.4884 -91.1863 -91.1863 -91.1843 -91.1843 -91.1809 -91.1809 0.4924 0.4924 1.3307 1.3307 2.7840 2.7840 6.7165 6.7165 6.7963 6.7963 7.1396 7.1396 7.5743 7.5743 7.7701 7.7701 10.0531 10.0531 11.4875 11.4875 12.0253 12.0253 k = 0.2681 0.4644-0.0000 ( 5220 PWs) bands (ev): -91.4889 -91.4889 -91.4884 -91.4884 -91.1864 -91.1864 -91.1841 -91.1841 -91.1809 -91.1809 0.4156 0.4156 1.3804 1.3804 2.8596 2.8596 6.6596 6.6596 6.7576 6.7576 7.1206 7.1206 7.5957 7.5957 7.8512 7.8512 9.9231 9.9231 11.5567 11.5567 11.9338 11.9338 k = 0.2609 0.4518-0.0000 ( 5224 PWs) bands (ev): -91.4889 -91.4889 -91.4883 -91.4883 -91.1865 -91.1865 -91.1840 -91.1840 -91.1809 -91.1809 0.3383 0.3383 1.4317 1.4317 2.9392 2.9392 6.6017 6.6017 6.7215 6.7215 7.1018 7.1018 7.6132 7.6132 7.9344 7.9344 9.7900 9.7900 11.6254 11.6254 11.8429 11.8429 k = 0.2536 0.4393-0.0000 ( 5224 PWs) bands (ev): -91.4889 -91.4889 -91.4883 -91.4883 -91.1867 -91.1867 -91.1839 -91.1839 -91.1809 -91.1809 0.2610 0.2610 1.4848 1.4848 3.0222 3.0222 6.5432 6.5432 6.6880 6.6880 7.0831 7.0831 7.6267 7.6267 8.0194 8.0194 9.6542 9.6542 11.6940 11.6940 11.7532 11.7532 k = 0.2464 0.4267-0.0000 ( 5226 PWs) bands (ev): -91.4890 -91.4890 -91.4883 -91.4883 -91.1868 -91.1868 -91.1837 -91.1837 -91.1809 -91.1809 0.1841 0.1841 1.5397 1.5397 3.1079 3.1079 6.4847 6.4847 6.6569 6.6569 7.0643 7.0643 7.6364 7.6364 8.1063 8.1063 9.5165 9.5165 11.6649 11.6649 11.7634 11.7634 k = 0.2391 0.4142-0.0000 ( 5214 PWs) bands (ev): -91.4890 -91.4890 -91.4882 -91.4882 -91.1869 -91.1869 -91.1836 -91.1836 -91.1809 -91.1809 0.1079 0.1079 1.5962 1.5962 3.1960 3.1960 6.4264 6.4264 6.6282 6.6282 7.0455 7.0455 7.6427 7.6427 8.1949 8.1949 9.3774 9.3774 11.5786 11.5786 11.8337 11.8337 k = 0.2319 0.4016-0.0000 ( 5210 PWs) bands (ev): -91.4890 -91.4890 -91.4882 -91.4882 -91.1871 -91.1871 -91.1835 -91.1835 -91.1809 -91.1809 0.0327 0.0327 1.6544 1.6544 3.2857 3.2857 6.3688 6.3688 6.6019 6.6019 7.0263 7.0263 7.6456 7.6456 8.2850 8.2850 9.2374 9.2374 11.4945 11.4945 11.9049 11.9049 k = 0.2246 0.3891-0.0000 ( 5214 PWs) bands (ev): -91.4890 -91.4890 -91.4882 -91.4882 -91.1872 -91.1872 -91.1833 -91.1833 -91.1809 -91.1809 -0.0414 -0.0414 1.7144 1.7144 3.3768 3.3768 6.3124 6.3124 6.5778 6.5778 7.0067 7.0067 7.6455 7.6455 8.3765 8.3765 9.0970 9.0970 11.4127 11.4127 11.9584 11.9584 k = 0.2174 0.3765-0.0000 ( 5214 PWs) bands (ev): -91.4891 -91.4891 -91.4881 -91.4881 -91.1873 -91.1873 -91.1832 -91.1832 -91.1809 -91.1809 -0.1142 -0.1142 1.7762 1.7762 3.4686 3.4686 6.2575 6.2575 6.5559 6.5559 6.9864 6.9864 7.6426 7.6426 8.4692 8.4692 8.9568 8.9568 11.3332 11.3332 11.9380 11.9380 k = 0.2101 0.3640-0.0000 ( 5210 PWs) bands (ev): -91.4891 -91.4891 -91.4881 -91.4881 -91.1875 -91.1875 -91.1831 -91.1831 -91.1808 -91.1808 -0.1854 -0.1854 1.8396 1.8396 3.5607 3.5607 6.2047 6.2047 6.5360 6.5360 6.9652 6.9652 7.6372 7.6372 8.5627 8.5627 8.8176 8.8176 11.2562 11.2562 11.9130 11.9130 k = 0.2029 0.3514-0.0000 ( 5206 PWs) bands (ev): -91.4891 -91.4891 -91.4881 -91.4881 -91.1876 -91.1876 -91.1829 -91.1829 -91.1808 -91.1808 -0.2550 -0.2550 1.9049 1.9049 3.6524 3.6524 6.1545 6.1545 6.5182 6.5182 6.9426 6.9426 7.6296 7.6296 8.6530 8.6530 8.6837 8.6837 11.1818 11.1818 11.8900 11.8900 k = 0.1957 0.3389-0.0000 ( 5206 PWs) bands (ev): -91.4892 -91.4892 -91.4881 -91.4881 -91.1877 -91.1877 -91.1828 -91.1828 -91.1808 -91.1808 -0.3229 -0.3229 1.9719 1.9719 3.7432 3.7432 6.1074 6.1074 6.5023 6.5023 6.9183 6.9183 7.6200 7.6200 8.5421 8.5421 8.7535 8.7535 11.1100 11.1100 11.8695 11.8695 k = 0.1884 0.3263-0.0000 ( 5210 PWs) bands (ev): -91.4892 -91.4892 -91.4880 -91.4880 -91.1878 -91.1878 -91.1827 -91.1827 -91.1808 -91.1808 -0.3888 -0.3888 2.0406 2.0406 3.8323 3.8323 6.0641 6.0641 6.4883 6.4883 6.8918 6.8918 7.6086 7.6086 8.4089 8.4089 8.8485 8.8485 11.0409 11.0409 11.8522 11.8522 k = 0.1812 0.3138-0.0000 ( 5218 PWs) bands (ev): -91.4892 -91.4892 -91.4880 -91.4880 -91.1880 -91.1880 -91.1826 -91.1826 -91.1808 -91.1808 -0.4529 -0.4529 2.1112 2.1112 3.9191 3.9191 6.0253 6.0253 6.4761 6.4761 6.8623 6.8623 7.5958 7.5958 8.2789 8.2789 8.9437 8.9437 10.9744 10.9744 11.8382 11.8382 k = 0.1739 0.3012-0.0000 ( 5227 PWs) bands (ev): -91.4892 -91.4892 -91.4880 -91.4880 -91.1881 -91.1881 -91.1824 -91.1824 -91.1809 -91.1809 -0.5149 -0.5149 2.1835 2.1835 4.0027 4.0027 5.9917 5.9917 6.4655 6.4655 6.8291 6.8291 7.5817 7.5817 8.1534 8.1534 9.0384 9.0384 10.9107 10.9107 11.8281 11.8281 k = 0.1667 0.2887-0.0000 ( 5227 PWs) bands (ev): -91.4893 -91.4893 -91.4880 -91.4880 -91.1882 -91.1882 -91.1823 -91.1823 -91.1808 -91.1808 -0.5748 -0.5748 2.2577 2.2577 4.0822 4.0822 5.9642 5.9642 6.4564 6.4564 6.7913 6.7913 7.5665 7.5665 8.0335 8.0335 9.1322 9.1322 10.8497 10.8497 11.8223 11.8223 k = 0.1594 0.2761-0.0000 ( 5227 PWs) bands (ev): -91.4893 -91.4893 -91.4879 -91.4879 -91.1883 -91.1883 -91.1822 -91.1822 -91.1808 -91.1808 -0.6326 -0.6326 2.3336 2.3336 4.1567 4.1567 5.9435 5.9435 6.4489 6.4489 6.7477 6.7477 7.5505 7.5505 7.9203 7.9203 9.2246 9.2246 10.7915 10.7915 11.8213 11.8213 k = 0.1522 0.2636-0.0000 ( 5239 PWs) bands (ev): -91.4893 -91.4893 -91.4879 -91.4879 -91.1884 -91.1884 -91.1821 -91.1821 -91.1809 -91.1809 -0.6881 -0.6881 2.4113 2.4113 4.2252 4.2252 5.9305 5.9305 6.4427 6.4427 6.6973 6.6973 7.5336 7.5336 7.8152 7.8152 9.3151 9.3151 10.7361 10.7361 11.8257 11.8257 k = 0.1449 0.2510-0.0000 ( 5239 PWs) bands (ev): -91.4894 -91.4894 -91.4879 -91.4879 -91.1885 -91.1885 -91.1820 -91.1820 -91.1809 -91.1809 -0.7414 -0.7414 2.4909 2.4909 4.2868 4.2868 5.9260 5.9260 6.4377 6.4377 6.6391 6.6391 7.5160 7.5160 7.7194 7.7194 9.4031 9.4031 10.6834 10.6834 11.8359 11.8359 k = 0.1377 0.2385-0.0000 ( 5237 PWs) bands (ev): -91.4894 -91.4894 -91.4879 -91.4879 -91.1886 -91.1886 -91.1819 -91.1819 -91.1809 -91.1809 -0.7923 -0.7923 2.5722 2.5722 4.3408 4.3408 5.9306 5.9306 6.4337 6.4337 6.5722 6.5722 7.4975 7.4975 7.6341 7.6341 9.4880 9.4880 10.6335 10.6335 11.8526 11.8526 k = 0.1304 0.2259-0.0000 ( 5237 PWs) bands (ev): -91.4894 -91.4894 -91.4878 -91.4878 -91.1887 -91.1887 -91.1818 -91.1818 -91.1808 -91.1808 -0.8409 -0.8409 2.6554 2.6554 4.3866 4.3866 5.9446 5.9446 6.4300 6.4300 6.4971 6.4971 7.4776 7.4776 7.5605 7.5605 9.5692 9.5692 10.5864 10.5864 11.8763 11.8763 k = 0.1232 0.2134-0.0000 ( 5237 PWs) bands (ev): -91.4894 -91.4894 -91.4878 -91.4878 -91.1888 -91.1888 -91.1817 -91.1817 -91.1808 -91.1808 -0.8871 -0.8871 2.7403 2.7403 4.4241 4.4241 5.9679 5.9679 6.4051 6.4051 6.4352 6.4352 7.4537 7.4537 7.5010 7.5010 9.6461 9.6461 10.5420 10.5420 11.9077 11.9077 k = 0.1159 0.2008-0.0000 ( 5237 PWs) bands (ev): -91.4894 -91.4894 -91.4878 -91.4878 -91.1889 -91.1889 -91.1816 -91.1816 -91.1808 -91.1808 -0.9308 -0.9308 2.8271 2.8271 4.4534 4.4534 6.0001 6.0001 6.3156 6.3156 6.4305 6.4305 7.4193 7.4193 7.4615 7.4615 9.7182 9.7182 10.5004 10.5004 11.9471 11.9471 k = 0.1087 0.1883-0.0000 ( 5247 PWs) bands (ev): -91.4895 -91.4895 -91.4878 -91.4878 -91.1890 -91.1890 -91.1815 -91.1815 -91.1809 -91.1809 -0.9721 -0.9721 2.9157 2.9157 4.4751 4.4751 6.0403 6.0403 6.2158 6.2158 6.4299 6.4299 7.3789 7.3789 7.4368 7.4368 9.7849 9.7849 10.4616 10.4616 11.9949 11.9949 k = 0.1014 0.1757-0.0000 ( 5251 PWs) bands (ev): -91.4895 -91.4895 -91.4878 -91.4878 -91.1891 -91.1891 -91.1814 -91.1814 -91.1809 -91.1809 -1.0108 -1.0108 3.0061 3.0061 4.4901 4.4901 6.0850 6.0850 6.1122 6.1122 6.4302 6.4302 7.3417 7.3417 7.4164 7.4164 9.8460 9.8460 10.4255 10.4255 12.0515 12.0515 k = 0.0942 0.1632-0.0000 ( 5257 PWs) bands (ev): -91.4895 -91.4895 -91.4877 -91.4877 -91.1892 -91.1892 -91.1814 -91.1814 -91.1809 -91.1809 -1.0470 -1.0470 3.0984 3.0984 4.4992 4.4992 5.9975 5.9975 6.1418 6.1418 6.4311 6.4311 7.3096 7.3096 7.3973 7.3973 9.9012 9.9012 10.3921 10.3921 12.1168 12.1168 k = 0.0870 0.1506-0.0000 ( 5257 PWs) bands (ev): -91.4895 -91.4895 -91.4877 -91.4877 -91.1892 -91.1892 -91.1813 -91.1813 -91.1809 -91.1809 -1.0806 -1.0806 3.1924 3.1924 4.5036 4.5036 5.8830 5.8830 6.1989 6.1989 6.4326 6.4326 7.2822 7.2822 7.3787 7.3787 9.9504 9.9504 10.3614 10.3614 12.1907 12.1907 k = 0.0797 0.1381-0.0000 ( 5261 PWs) bands (ev): -91.4895 -91.4895 -91.4877 -91.4877 -91.1893 -91.1893 -91.1812 -91.1812 -91.1809 -91.1809 -1.1117 -1.1117 3.2882 3.2882 4.5043 4.5043 5.7658 5.7658 6.2590 6.2590 6.4345 6.4345 7.2588 7.2588 7.3604 7.3604 9.9937 9.9937 10.3335 10.3335 12.2729 12.2729 k = 0.0725 0.1255-0.0000 ( 5265 PWs) bands (ev): -91.4896 -91.4896 -91.4877 -91.4877 -91.1894 -91.1894 -91.1812 -91.1812 -91.1809 -91.1809 -1.1401 -1.1401 3.3858 3.3858 4.5022 4.5022 5.6467 5.6467 6.3205 6.3205 6.4368 6.4368 7.2387 7.2387 7.3424 7.3424 10.0312 10.0312 10.3082 10.3082 12.3629 12.3629 k = 0.0652 0.1130-0.0000 ( 5273 PWs) bands (ev): -91.4896 -91.4896 -91.4877 -91.4877 -91.1894 -91.1894 -91.1811 -91.1811 -91.1809 -91.1809 -1.1658 -1.1658 3.4851 3.4851 4.4982 4.4982 5.5264 5.5264 6.3814 6.3814 6.4400 6.4400 7.2213 7.2213 7.3247 7.3247 10.0633 10.0633 10.2858 10.2858 12.4600 12.4600 k = 0.0580 0.1004-0.0000 ( 5277 PWs) bands (ev): -91.4896 -91.4896 -91.4877 -91.4877 -91.1895 -91.1895 -91.1811 -91.1811 -91.1809 -91.1809 -1.1889 -1.1889 3.5862 3.5862 4.4930 4.4930 5.4056 5.4056 6.4305 6.4305 6.4542 6.4542 7.2059 7.2059 7.3075 7.3075 10.0903 10.0903 10.2661 10.2661 12.5631 12.5631 k = 0.0507 0.0879-0.0000 ( 5269 PWs) bands (ev): -91.4896 -91.4896 -91.4877 -91.4877 -91.1895 -91.1895 -91.1810 -91.1810 -91.1809 -91.1809 -1.2093 -1.2093 3.6891 3.6891 4.4872 4.4872 5.2846 5.2846 6.4396 6.4396 6.5061 6.5061 7.1919 7.1919 7.2910 7.2910 10.1123 10.1123 10.2493 10.2493 12.6709 12.6709 k = 0.0435 0.0753-0.0000 ( 5277 PWs) bands (ev): -91.4896 -91.4896 -91.4877 -91.4877 -91.1896 -91.1896 -91.1810 -91.1810 -91.1809 -91.1809 -1.2271 -1.2271 3.7936 3.7936 4.4812 4.4812 5.1637 5.1637 6.4425 6.4425 6.5610 6.5610 7.1790 7.1790 7.2754 7.2754 10.1297 10.1297 10.2356 10.2356 12.7819 12.7819 k = 0.0362 0.0628-0.0000 ( 5287 PWs) bands (ev): -91.4896 -91.4896 -91.4877 -91.4877 -91.1896 -91.1896 -91.1809 -91.1809 -91.1809 -91.1809 -1.2421 -1.2421 3.8998 3.8998 4.4756 4.4756 5.0433 5.0433 6.4446 6.4446 6.6120 6.6120 7.1668 7.1668 7.2613 7.2613 10.1426 10.1426 10.2252 10.2252 12.8938 12.8938 k = 0.0290 0.0502-0.0000 ( 5287 PWs) bands (ev): -91.4896 -91.4896 -91.4876 -91.4876 -91.1896 -91.1896 -91.1809 -91.1809 -91.1809 -91.1809 -1.2544 -1.2544 4.0076 4.0076 4.4706 4.4706 4.9237 4.9237 6.4462 6.4462 6.6575 6.6575 7.1551 7.1551 7.2491 7.2491 10.1511 10.1511 10.2182 10.2182 13.0032 13.0032 k = 0.0217 0.0377-0.0000 ( 5287 PWs) bands (ev): -91.4896 -91.4896 -91.4876 -91.4876 -91.1896 -91.1896 -91.1809 -91.1809 -91.1809 -91.1809 -1.2640 -1.2640 4.1171 4.1171 4.4665 4.4665 4.8049 4.8049 6.4475 6.4475 6.6959 6.6959 7.1441 7.1441 7.2394 7.2394 10.1557 10.1557 10.2144 10.2144 13.1051 13.1051 k = 0.0145 0.0251-0.0000 ( 5291 PWs) bands (ev): -91.4896 -91.4896 -91.4876 -91.4876 -91.1897 -91.1897 -91.1809 -91.1809 -91.1809 -91.1809 -1.2708 -1.2708 4.2280 4.2280 4.4634 4.4634 4.6872 4.6872 6.4485 6.4485 6.7253 6.7253 7.1347 7.1347 7.2323 7.2323 10.1576 10.1576 10.2130 10.2130 13.1353 13.1917 k = 0.0072 0.0126-0.0000 ( 5295 PWs) bands (ev): -91.4896 -91.4896 -91.4876 -91.4876 -91.1897 -91.1897 -91.1809 -91.1809 -91.1809 -91.1809 -1.2749 -1.2749 4.3403 4.3403 4.4614 4.4614 4.5710 4.5710 6.4490 6.4490 6.7440 6.7440 7.1282 7.1282 7.2280 7.2280 10.1581 10.1581 10.2128 10.2128 13.1235 13.1235 k = 0.0000 0.0000 0.0000 ( 5287 PWs) bands (ev): -91.4896 -91.4896 -91.4876 -91.4876 -91.1897 -91.1897 -91.1809 -91.1809 -91.1809 -91.1809 -1.2763 -1.2763 4.4489 4.4489 4.4499 4.4499 4.4718 4.4718 6.4492 6.4492 6.7505 6.7505 7.1259 7.1259 7.2266 7.2266 10.1581 10.1581 10.2128 10.2128 13.1195 13.1195 k = 0.0000 0.0000 0.0000 ( 5287 PWs) bands (ev): -91.4896 -91.4896 -91.4876 -91.4876 -91.1897 -91.1897 -91.1809 -91.1809 -91.1809 -91.1809 -1.2763 -1.2763 4.4489 4.4489 4.4499 4.4499 4.4718 4.4718 6.4492 6.4492 6.7505 6.7505 7.1259 7.1259 7.2266 7.2266 10.1581 10.1581 10.2128 10.2128 13.1195 13.1195 k = 0.0000 0.0000 0.0142 ( 5287 PWs) bands (ev): -91.4896 -91.4896 -91.4876 -91.4876 -91.1897 -91.1897 -91.1809 -91.1809 -91.1809 -91.1809 -1.2751 -1.2751 4.4492 4.4492 4.4504 4.4504 4.4723 4.4723 6.4168 6.4168 6.7812 6.7812 7.1240 7.1240 7.2245 7.2245 10.1602 10.1602 10.2151 10.2151 13.1254 13.1254 k = 0.0000 0.0000 0.0285 ( 5299 PWs) bands (ev): -91.4896 -91.4896 -91.4876 -91.4876 -91.1897 -91.1897 -91.1809 -91.1809 -91.1809 -91.1809 -1.2715 -1.2715 4.4500 4.4500 4.4517 4.4517 4.4737 4.4737 6.3418 6.3418 6.8509 6.8509 7.1185 7.1185 7.2182 7.2182 10.1665 10.1665 10.2220 10.2220 13.1428 13.1428 k = 0.0000 0.0000 0.0427 ( 5311 PWs) bands (ev): -91.4896 -91.4896 -91.4876 -91.4876 -91.1897 -91.1897 -91.1809 -91.1809 -91.1809 -91.1809 -1.2654 -1.2654 4.4515 4.4515 4.4541 4.4541 4.4760 4.4760 6.2490 6.2490 6.9348 6.9348 7.1096 7.1096 7.2077 7.2077 10.1769 10.1769 10.2335 10.2335 13.1717 13.1717 k = 0.0000 0.0000 0.0569 ( 5311 PWs) bands (ev): -91.4896 -91.4896 -91.4876 -91.4876 -91.1897 -91.1897 -91.1809 -91.1809 -91.1809 -91.1809 -1.2569 -1.2569 4.4535 4.4535 4.4573 4.4573 4.4793 4.4793 6.1478 6.1478 7.0222 7.0222 7.0990 7.0990 7.1933 7.1933 10.1914 10.1914 10.2494 10.2494 13.2127 13.2127 k = 0.0000 0.0000 0.0712 ( 5311 PWs) bands (ev): -91.4896 -91.4896 -91.4876 -91.4876 -91.1897 -91.1897 -91.1809 -91.1809 -91.1809 -91.1809 -1.2460 -1.2460 4.4560 4.4560 4.4614 4.4614 4.4835 4.4835 6.0415 6.0415 7.0713 7.0713 7.1255 7.1255 7.1750 7.1750 10.2098 10.2098 10.2696 10.2696 13.1794 13.1794 k = 0.0000 0.0000 0.0854 ( 5281 PWs) bands (ev): -91.4896 -91.4896 -91.4876 -91.4876 -91.1897 -91.1897 -91.1809 -91.1809 -91.1809 -91.1809 -1.2327 -1.2327 4.4591 4.4591 4.4665 4.4665 4.4885 4.4885 5.9315 5.9315 7.0560 7.0560 7.1532 7.1532 7.2144 7.2144 10.2320 10.2320 10.2938 10.2938 13.1397 13.1397 k = 0.0000 0.0000 0.0996 ( 5275 PWs) bands (ev): -91.4896 -91.4896 -91.4876 -91.4876 -91.1897 -91.1897 -91.1809 -91.1809 -91.1809 -91.1809 -1.2170 -1.2170 4.4628 4.4628 4.4724 4.4724 4.4945 4.4945 5.8185 5.8185 7.0338 7.0338 7.1279 7.1279 7.3081 7.3081 10.2578 10.2578 10.3220 10.3220 13.0941 13.0941 k = 0.0000 0.0000 0.1139 ( 5263 PWs) bands (ev): -91.4896 -91.4896 -91.4876 -91.4876 -91.1897 -91.1897 -91.1809 -91.1809 -91.1809 -91.1809 -1.1989 -1.1989 4.4670 4.4670 4.4792 4.4792 4.5013 4.5013 5.7029 5.7029 7.0083 7.0083 7.0996 7.0996 7.4032 7.4032 10.2870 10.2870 10.3538 10.3538 13.0432 13.0432 k = 0.0000 0.0000 0.1281 ( 5263 PWs) bands (ev): -91.4896 -91.4896 -91.4876 -91.4876 -91.1897 -91.1897 -91.1809 -91.1809 -91.1809 -91.1809 -1.1784 -1.1784 4.4717 4.4717 4.4868 4.4868 4.5089 4.5089 5.5850 5.5850 6.9799 6.9799 7.0684 7.0684 7.4995 7.4995 10.3194 10.3194 10.3891 10.3891 12.9875 12.9875 k = 0.0000 0.0000 0.1423 ( 5257 PWs) bands (ev): -91.4896 -91.4896 -91.4876 -91.4876 -91.1897 -91.1897 -91.1808 -91.1808 -91.1808 -91.1808 -1.1555 -1.1555 4.4769 4.4769 4.4952 4.4952 4.5174 4.5174 5.4652 5.4652 6.9491 6.9491 7.0348 7.0348 7.5972 7.5972 10.3549 10.3549 10.4276 10.4276 12.9277 12.9277 k = 0.0000 0.0000 0.1566 ( 5269 PWs) bands (ev): -91.4895 -91.4895 -91.4876 -91.4876 -91.1898 -91.1898 -91.1809 -91.1809 -91.1809 -91.1809 -1.1303 -1.1303 4.4825 4.4825 4.5044 4.5044 4.5266 4.5266 5.3435 5.3435 6.9162 6.9162 6.9989 6.9989 7.6965 7.6965 10.3932 10.3932 10.4690 10.4690 12.8644 12.8644 k = 0.0000 0.0000 0.1708 ( 5269 PWs) bands (ev): -91.4895 -91.4895 -91.4876 -91.4876 -91.1898 -91.1898 -91.1809 -91.1809 -91.1809 -91.1809 -1.1027 -1.1027 4.4887 4.4887 4.5144 4.5144 4.5367 4.5367 5.2203 5.2203 6.8814 6.8814 6.9611 6.9611 7.7975 7.7975 10.4342 10.4342 10.5132 10.5132 12.7981 12.7981 k = 0.0000 0.0000 0.1851 ( 5251 PWs) bands (ev): -91.4895 -91.4895 -91.4876 -91.4876 -91.1898 -91.1898 -91.1808 -91.1808 -91.1808 -91.1808 -1.0727 -1.0727 4.4953 4.4953 4.5251 4.5251 4.5474 4.5474 5.0957 5.0957 6.8450 6.8450 6.9216 6.9216 7.9005 7.9005 10.4775 10.4775 10.5599 10.5599 12.7293 12.7293 k = 0.0000 0.0000 0.1993 ( 5251 PWs) bands (ev): -91.4895 -91.4895 -91.4876 -91.4876 -91.1898 -91.1898 -91.1808 -91.1808 -91.1808 -91.1808 -1.0405 -1.0405 4.5022 4.5022 4.5365 4.5365 4.5588 4.5588 4.9699 4.9699 6.8073 6.8073 6.8808 6.8808 8.0058 8.0058 10.5231 10.5231 10.6089 10.6089 12.6585 12.6585 k = 0.0000 0.0000 0.2135 ( 5251 PWs) bands (ev): -91.4895 -91.4895 -91.4876 -91.4876 -91.1898 -91.1898 -91.1808 -91.1808 -91.1808 -91.1808 -1.0059 -1.0059 4.5096 4.5096 4.5485 4.5485 4.5709 4.5709 4.8431 4.8431 6.7684 6.7684 6.8389 6.8389 8.1135 8.1135 10.5708 10.5708 10.6600 10.6600 12.5863 12.5863 k = 0.0000 0.0000 0.2278 ( 5251 PWs) bands (ev): -91.4895 -91.4895 -91.4876 -91.4876 -91.1898 -91.1898 -91.1808 -91.1808 -91.1808 -91.1808 -0.9690 -0.9690 4.5174 4.5174 4.5611 4.5611 4.5836 4.5836 4.7156 4.7156 6.7288 6.7288 6.7962 6.7962 8.2237 8.2237 10.6203 10.6203 10.7130 10.7130 12.5130 12.5130 k = 0.0000 0.0000 0.2420 ( 5251 PWs) bands (ev): -91.4895 -91.4895 -91.4876 -91.4876 -91.1898 -91.1898 -91.1808 -91.1808 -91.1808 -91.1808 -0.9298 -0.9298 4.5254 4.5254 4.5743 4.5743 4.5874 4.5874 4.5969 4.5969 6.6885 6.6885 6.7528 6.7528 8.3368 8.3368 10.6715 10.6715 10.7677 10.7677 12.4391 12.4391 k = 0.0000 0.0000 0.2562 ( 5251 PWs) bands (ev): -91.4894 -91.4894 -91.4876 -91.4876 -91.1899 -91.1899 -91.1808 -91.1808 -91.1808 -91.1808 -0.8884 -0.8884 4.4589 4.4589 4.5338 4.5338 4.5880 4.5880 4.6106 4.6106 6.6478 6.6478 6.7092 6.7092 8.4527 8.4527 10.7243 10.7243 10.8239 10.8239 12.3650 12.3650 k = 0.0000 0.0000 0.2705 ( 5239 PWs) bands (ev): -91.4894 -91.4894 -91.4876 -91.4876 -91.1899 -91.1899 -91.1808 -91.1808 -91.1808 -91.1808 -0.8447 -0.8447 4.3300 4.3300 4.5424 4.5424 4.6021 4.6021 4.6249 4.6249 6.6069 6.6069 6.6654 6.6654 8.5716 8.5716 10.7784 10.7784 10.8814 10.8814 12.2910 12.2910 k = 0.0000 0.0000 0.2847 ( 5239 PWs) bands (ev): -91.4894 -91.4894 -91.4876 -91.4876 -91.1899 -91.1899 -91.1808 -91.1808 -91.1808 -91.1808 -0.7987 -0.7987 4.2010 4.2010 4.5513 4.5513 4.6167 4.6167 4.6395 4.6395 6.5660 6.5660 6.6217 6.6217 8.6936 8.6936 10.8337 10.8337 10.9401 10.9401 12.2174 12.2174 k = 0.0000 0.0000 0.2989 ( 5239 PWs) bands (ev): -91.4894 -91.4894 -91.4876 -91.4876 -91.1899 -91.1899 -91.1808 -91.1808 -91.1808 -91.1808 -0.7506 -0.7506 4.0721 4.0721 4.5603 4.5603 4.6316 4.6316 4.6545 4.6545 6.5254 6.5254 6.5782 6.5782 8.8188 8.8188 10.8901 10.8901 10.9998 10.9998 12.1446 12.1446 k = 0.0000 0.0000 0.3132 ( 5239 PWs) bands (ev): -91.4894 -91.4894 -91.4876 -91.4876 -91.1899 -91.1899 -91.1808 -91.1808 -91.1808 -91.1808 -0.7002 -0.7002 3.9434 3.9434 4.5695 4.5695 4.6467 4.6467 4.6697 4.6697 6.4851 6.4851 6.5352 6.5352 8.9471 8.9471 10.9473 10.9473 11.0604 11.0604 12.0728 12.0728 k = 0.0000 0.0000 0.3274 ( 5239 PWs) bands (ev): -91.4893 -91.4893 -91.4876 -91.4876 -91.1899 -91.1899 -91.1808 -91.1808 -91.1808 -91.1808 -0.6477 -0.6477 3.8149 3.8149 4.5788 4.5788 4.6621 4.6621 4.6852 4.6852 6.4453 6.4453 6.4928 6.4928 9.0787 9.0787 11.0053 11.0053 11.1217 11.1217 12.0022 12.0022 k = 0.0000 0.0000 0.3416 ( 5233 PWs) bands (ev): -91.4893 -91.4893 -91.4876 -91.4876 -91.1900 -91.1900 -91.1808 -91.1808 -91.1808 -91.1808 -0.5930 -0.5930 3.6869 3.6869 4.5882 4.5882 4.6776 4.6776 4.7008 4.7008 6.4062 6.4062 6.4513 6.4513 9.2135 9.2135 11.0639 11.0639 11.1835 11.1835 11.9331 11.9331 k = 0.0000 0.0000 0.3559 ( 5197 PWs) bands (ev): -91.4893 -91.4893 -91.4876 -91.4876 -91.1900 -91.1900 -91.1808 -91.1808 -91.1808 -91.1808 -0.5361 -0.5361 3.5595 3.5595 4.5976 4.5976 4.6932 4.6932 4.7165 4.7165 6.3679 6.3679 6.4106 6.4106 9.3514 9.3514 11.1229 11.1229 11.2456 11.2456 11.8658 11.8658 k = 0.0000 0.0000 0.3701 ( 5197 PWs) bands (ev): -91.4893 -91.4893 -91.4876 -91.4876 -91.1900 -91.1900 -91.1808 -91.1808 -91.1808 -91.1808 -0.4771 -0.4771 3.4327 3.4327 4.6070 4.6070 4.7089 4.7089 4.7322 4.7322 6.3306 6.3306 6.3710 6.3710 9.4925 9.4925 11.1821 11.1821 11.3080 11.3080 11.8003 11.8004 k = 0.0000 0.0000 0.3843 ( 5197 PWs) bands (ev): -91.4893 -91.4893 -91.4876 -91.4876 -91.1900 -91.1900 -91.1808 -91.1808 -91.1808 -91.1808 -0.4160 -0.4160 3.3067 3.3067 4.6163 4.6163 4.7244 4.7244 4.7478 4.7478 6.2944 6.2944 6.3326 6.3326 9.6367 9.6367 11.2413 11.2413 11.3703 11.3703 11.7370 11.7370 k = 0.0000 0.0000 0.3986 ( 5197 PWs) bands (ev): -91.4892 -91.4892 -91.4876 -91.4876 -91.1900 -91.1900 -91.1808 -91.1808 -91.1808 -91.1808 -0.3528 -0.3528 3.1816 3.1816 4.6256 4.6256 4.7398 4.7398 4.7633 4.7633 6.2594 6.2594 6.2955 6.2955 9.7838 9.7838 11.3004 11.3004 11.4324 11.4324 11.6759 11.6759 k = 0.0000 0.0000 0.4128 ( 5203 PWs) bands (ev): -91.4892 -91.4892 -91.4876 -91.4876 -91.1901 -91.1901 -91.1808 -91.1808 -91.1808 -91.1808 -0.2876 -0.2876 3.0574 3.0574 4.6346 4.6346 4.7549 4.7549 4.7785 4.7785 6.2258 6.2258 6.2599 6.2599 9.9338 9.9338 11.3592 11.3592 11.4941 11.4941 11.6173 11.6173 k = 0.0000 0.0000 0.4270 ( 5215 PWs) bands (ev): -91.4892 -91.4892 -91.4876 -91.4876 -91.1901 -91.1901 -91.1808 -91.1808 -91.1808 -91.1808 -0.2203 -0.2203 2.9342 2.9342 4.6435 4.6435 4.7698 4.7698 4.7935 4.7935 6.1935 6.1935 6.2258 6.2258 10.0865 10.0865 11.4173 11.4173 11.5551 11.5551 11.5612 11.5612 k = 0.0000 0.0000 0.4413 ( 5215 PWs) bands (ev): -91.4892 -91.4892 -91.4876 -91.4876 -91.1901 -91.1901 -91.1808 -91.1808 -91.1808 -91.1808 -0.1509 -0.1509 2.8122 2.8122 4.6521 4.6521 4.7843 4.7843 4.8081 4.8081 6.1627 6.1627 6.1933 6.1933 10.2417 10.2417 11.4746 11.4746 11.5078 11.5078 11.6152 11.6152 k = 0.0000 0.0000 0.4555 ( 5221 PWs) bands (ev): -91.4892 -91.4892 -91.4876 -91.4876 -91.1901 -91.1901 -91.1808 -91.1808 -91.1808 -91.1808 -0.0796 -0.0796 2.6914 2.6914 4.6605 4.6605 4.7983 4.7983 4.8222 4.8222 6.1336 6.1336 6.1625 6.1625 10.3992 10.3992 11.4573 11.4573 11.5308 11.5308 11.6741 11.6741 k = 0.0000 0.0000 0.4698 ( 5227 PWs) bands (ev): -91.4892 -91.4892 -91.4876 -91.4876 -91.1901 -91.1901 -91.1808 -91.1808 -91.1808 -91.1808 -0.0064 -0.0064 2.5718 2.5718 4.6685 4.6685 4.8118 4.8118 4.8357 4.8357 6.1061 6.1061 6.1335 6.1335 10.5588 10.5588 11.4098 11.4098 11.5857 11.5857 11.7315 11.7315 k = 0.0000 0.0000 0.4840 ( 5227 PWs) bands (ev): -91.4892 -91.4892 -91.4876 -91.4876 -91.1901 -91.1901 -91.1808 -91.1808 -91.1808 -91.1808 0.0688 0.0688 2.4536 2.4536 4.6761 4.6761 4.8246 4.8246 4.8487 4.8487 6.0804 6.0804 6.1063 6.1063 10.7202 10.7202 11.3653 11.3653 11.6389 11.6389 11.7870 11.7871 k = 0.0000 0.0000 0.4982 ( 5227 PWs) bands (ev): -91.4891 -91.4891 -91.4876 -91.4876 -91.1901 -91.1901 -91.1808 -91.1808 -91.1808 -91.1808 0.1459 0.1459 2.3368 2.3368 4.6833 4.6833 4.8368 4.8368 4.8609 4.8609 6.0565 6.0565 6.0811 6.0811 10.8829 10.8829 11.3241 11.3241 11.6901 11.6901 11.8065 11.8067 k = 0.0000 0.0000 0.5125 ( 5227 PWs) bands (ev): -91.4891 -91.4891 -91.4876 -91.4876 -91.1902 -91.1902 -91.1808 -91.1808 -91.1808 -91.1808 0.2248 0.2248 2.2215 2.2215 4.6900 4.6900 4.8481 4.8481 4.8723 4.8723 6.0345 6.0345 6.0579 6.0579 11.0464 11.0464 11.2860 11.2860 11.7390 11.7391 11.7600 11.7602 k = 0.0000 0.0000 0.5267 ( 5221 PWs) bands (ev): -91.4891 -91.4891 -91.4876 -91.4876 -91.1902 -91.1902 -91.1808 -91.1808 -91.1808 -91.1808 0.3055 0.3055 2.1078 2.1078 4.6962 4.6962 4.8587 4.8587 4.8830 4.8830 6.0144 6.0144 6.0368 6.0368 11.2102 11.2102 11.2514 11.2514 11.7171 11.7171 11.7176 11.7176 k = 0.0000 0.0000 0.5409 ( 5221 PWs) bands (ev): -91.4891 -91.4891 -91.4876 -91.4876 -91.1902 -91.1902 -91.1808 -91.1808 -91.1808 -91.1808 0.3879 0.3879 1.9959 1.9959 4.7019 4.7019 4.8683 4.8683 4.8927 4.8927 5.9963 5.9963 6.0177 6.0177 11.2202 11.2202 11.3731 11.3731 11.6786 11.6786 11.6790 11.6790 k = 0.0000 0.0000 0.5552 ( 5221 PWs) bands (ev): -91.4891 -91.4891 -91.4876 -91.4876 -91.1902 -91.1902 -91.1808 -91.1808 -91.1808 -91.1808 0.4719 0.4719 1.8857 1.8857 4.7069 4.7069 4.8770 4.8770 4.9014 4.9014 5.9802 5.9802 6.0008 6.0008 11.1925 11.1925 11.5336 11.5336 11.6444 11.6444 11.6447 11.6447 k = 0.0000 0.0000 0.5694 ( 5220 PWs) bands (ev): -91.4891 -91.4891 -91.4876 -91.4876 -91.1902 -91.1902 -91.1808 -91.1808 -91.1808 -91.1808 0.5573 0.5573 1.7777 1.7777 4.7114 4.7114 4.8846 4.8846 4.9090 4.9090 5.9662 5.9662 5.9861 5.9861 11.1683 11.1683 11.6146 11.6146 11.6148 11.6148 11.6878 11.6878 k = 0.0000 0.0000 0.5836 ( 5220 PWs) bands (ev): -91.4891 -91.4891 -91.4876 -91.4876 -91.1902 -91.1902 -91.1808 -91.1808 -91.1808 -91.1808 0.6437 0.6437 1.6720 1.6720 4.7152 4.7152 4.8911 4.8911 4.9156 4.9156 5.9543 5.9543 5.9736 5.9736 11.1478 11.1478 11.5892 11.5892 11.5894 11.5894 11.8241 11.8241 k = 0.0000 0.0000 0.5979 ( 5196 PWs) bands (ev): -91.4891 -91.4891 -91.4876 -91.4876 -91.1902 -91.1902 -91.1808 -91.1808 -91.1808 -91.1808 0.7307 0.7307 1.5693 1.5693 4.7184 4.7184 4.8966 4.8966 4.9211 4.9211 5.9446 5.9446 5.9633 5.9633 11.1310 11.1310 11.5684 11.5684 11.5685 11.5685 11.9096 11.9096 k = 0.0000 0.0000 0.6121 ( 5202 PWs) bands (ev): -91.4891 -91.4891 -91.4876 -91.4876 -91.1902 -91.1902 -91.1808 -91.1808 -91.1808 -91.1808 0.8169 0.8169 1.4708 1.4708 4.7209 4.7209 4.9008 4.9008 4.9254 4.9254 5.9369 5.9369 5.9553 5.9553 11.1178 11.1178 11.5521 11.5521 11.5522 11.5522 11.9479 11.9479 k = 0.0000 0.0000 0.6263 ( 5202 PWs) bands (ev): -91.4891 -91.4891 -91.4876 -91.4876 -91.1902 -91.1902 -91.1808 -91.1808 -91.1808 -91.1808 0.8995 0.8995 1.3795 1.3795 4.7227 4.7227 4.9039 4.9039 4.9285 4.9285 5.9315 5.9315 5.9495 5.9495 11.1084 11.1084 11.5405 11.5405 11.5405 11.5405 11.9683 11.9683 k = 0.0000 0.0000 0.6406 ( 5202 PWs) bands (ev): -91.4891 -91.4891 -91.4876 -91.4876 -91.1902 -91.1902 -91.1808 -91.1808 -91.1808 -91.1808 0.9695 0.9695 1.3042 1.3042 4.7238 4.7238 4.9057 4.9057 4.9303 4.9303 5.9282 5.9282 5.9461 5.9461 11.1028 11.1028 11.5335 11.5335 11.5335 11.5335 11.9794 11.9794 k = 0.0000 0.0000 0.6548 ( 5202 PWs) bands (ev): -91.4891 -91.4891 -91.4876 -91.4876 -91.1902 -91.1902 -91.1808 -91.1808 -91.1808 -91.1808 1.0013 1.0013 1.2706 1.2706 4.7241 4.7241 4.9063 4.9063 4.9309 4.9309 5.9271 5.9271 5.9449 5.9449 11.1009 11.1009 11.5312 11.5312 11.5312 11.5312 11.9830 11.9830 k = 0.0000 0.0000 0.6548 ( 5202 PWs) bands (ev): -91.4891 -91.4891 -91.4876 -91.4876 -91.1902 -91.1902 -91.1808 -91.1808 -91.1808 -91.1808 1.0013 1.0013 1.2706 1.2706 4.7241 4.7241 4.9063 4.9063 4.9309 4.9309 5.9271 5.9271 5.9449 5.9449 11.1009 11.1009 11.5312 11.5312 11.5312 11.5312 11.9830 11.9830 k = 0.0125 0.0072 0.6548 ( 5202 PWs) bands (ev): -91.4891 -91.4891 -91.4876 -91.4876 -91.1902 -91.1902 -91.1808 -91.1808 -91.1808 -91.1808 1.0028 1.0028 1.2711 1.2711 4.7226 4.7226 4.9061 4.9061 4.9310 4.9310 5.9266 5.9266 5.9445 5.9445 11.1045 11.1045 11.5333 11.5333 11.5367 11.5367 11.9686 11.9686 k = 0.0250 0.0144 0.6548 ( 5206 PWs) bands (ev): -91.4891 -91.4891 -91.4876 -91.4876 -91.1902 -91.1902 -91.1808 -91.1808 -91.1808 -91.1808 1.0073 1.0073 1.2724 1.2724 4.7180 4.7180 4.9046 4.9046 4.9320 4.9320 5.9253 5.9253 5.9431 5.9431 11.1154 11.1154 11.5399 11.5399 11.5531 11.5531 11.9254 11.9254 k = 0.0375 0.0217 0.6548 ( 5210 PWs) bands (ev): -91.4891 -91.4891 -91.4876 -91.4876 -91.1902 -91.1902 -91.1809 -91.1809 -91.1808 -91.1808 1.0148 1.0148 1.2745 1.2745 4.7103 4.7103 4.8996 4.8996 4.9361 4.9361 5.9233 5.9233 5.9410 5.9410 11.1335 11.1335 11.5507 11.5507 11.5804 11.5804 11.8553 11.8553 k = 0.0500 0.0289 0.6548 ( 5206 PWs) bands (ev): -91.4891 -91.4891 -91.4876 -91.4876 -91.1902 -91.1902 -91.1809 -91.1809 -91.1808 -91.1808 1.0254 1.0254 1.2775 1.2775 4.6992 4.6992 4.8904 4.8904 4.9441 4.9441 5.9206 5.9206 5.9383 5.9383 11.1587 11.1587 11.5659 11.5659 11.6180 11.6180 11.7632 11.7632 k = 0.0625 0.0361 0.6548 ( 5202 PWs) bands (ev): -91.4890 -91.4890 -91.4876 -91.4876 -91.1901 -91.1901 -91.1809 -91.1809 -91.1808 -91.1808 1.0389 1.0389 1.2814 1.2814 4.6847 4.6847 4.8774 4.8774 4.9557 4.9557 5.9175 5.9175 5.9353 5.9353 11.1908 11.1908 11.5853 11.5853 11.6544 11.6544 11.6660 11.6660 k = 0.0750 0.0433 0.6548 ( 5212 PWs) bands (ev): -91.4890 -91.4890 -91.4876 -91.4876 -91.1901 -91.1901 -91.1810 -91.1810 -91.1808 -91.1808 1.0553 1.0553 1.2862 1.2862 4.6666 4.6666 4.8610 4.8610 4.9704 4.9704 5.9139 5.9139 5.9326 5.9326 11.2292 11.2292 11.5348 11.5348 11.6089 11.6089 11.7225 11.7225 k = 0.0875 0.0505 0.6548 ( 5208 PWs) bands (ev): -91.4890 -91.4890 -91.4876 -91.4876 -91.1901 -91.1901 -91.1810 -91.1810 -91.1808 -91.1808 1.0748 1.0748 1.2919 1.2919 4.6446 4.6446 4.8416 4.8416 4.9881 4.9881 5.9097 5.9097 5.9309 5.9309 11.2706 11.2706 11.4097 11.4097 11.6367 11.6367 11.7595 11.7595 k = 0.1000 0.0577 0.6548 ( 5208 PWs) bands (ev): -91.4890 -91.4890 -91.4876 -91.4876 -91.1900 -91.1900 -91.1810 -91.1810 -91.1808 -91.1808 1.0971 1.0971 1.2985 1.2985 4.6186 4.6186 4.8192 4.8192 5.0086 5.0086 5.9046 5.9046 5.9309 5.9309 11.2498 11.2498 11.3470 11.3470 11.6676 11.6676 11.6700 11.6700 k = 0.1125 0.0650 0.6548 ( 5208 PWs) bands (ev): -91.4890 -91.4890 -91.4876 -91.4876 -91.1900 -91.1900 -91.1811 -91.1811 -91.1808 -91.1808 1.1224 1.1224 1.3059 1.3059 4.5886 4.5886 4.7940 4.7940 5.0319 5.0319 5.8984 5.8984 5.9334 5.9334 11.1179 11.1179 11.3969 11.3969 11.5726 11.5726 11.7045 11.7045 k = 0.1250 0.0722 0.6548 ( 5208 PWs) bands (ev): -91.4890 -91.4890 -91.4877 -91.4877 -91.1899 -91.1899 -91.1811 -91.1811 -91.1808 -91.1808 1.1505 1.1505 1.3143 1.3143 4.5545 4.5545 4.7662 4.7662 5.0579 5.0579 5.8914 5.8914 5.9387 5.9387 10.9746 10.9746 11.4545 11.4545 11.4780 11.4780 11.7443 11.7443 k = 0.1375 0.0794 0.6548 ( 5216 PWs) bands (ev): -91.4890 -91.4890 -91.4877 -91.4877 -91.1898 -91.1898 -91.1812 -91.1812 -91.1808 -91.1808 1.1815 1.1815 1.3236 1.3236 4.5164 4.5164 4.7358 4.7358 5.0865 5.0865 5.8835 5.8835 5.9471 5.9471 10.8280 10.8280 11.3637 11.3637 11.5349 11.5349 11.7878 11.7878 k = 0.1500 0.0866 0.6548 ( 5204 PWs) bands (ev): -91.4890 -91.4890 -91.4877 -91.4877 -91.1898 -91.1898 -91.1813 -91.1813 -91.1808 -91.1808 1.2153 1.2153 1.3338 1.3338 4.4744 4.4744 4.7030 4.7030 5.1177 5.1177 5.8749 5.8749 5.9588 5.9588 10.6799 10.6799 11.2549 11.2549 11.6129 11.6129 11.8351 11.8351 k = 0.1625 0.0938 0.6548 ( 5212 PWs) bands (ev): -91.4890 -91.4890 -91.4877 -91.4877 -91.1897 -91.1897 -91.1814 -91.1814 -91.1808 -91.1808 1.2518 1.2518 1.3450 1.3450 4.4288 4.4288 4.6679 4.6679 5.1514 5.1514 5.8659 5.8659 5.9737 5.9737 10.5312 10.5312 11.1431 11.1431 11.6972 11.6972 11.8860 11.8860 k = 0.1750 0.1010 0.6548 ( 5208 PWs) bands (ev): -91.4890 -91.4890 -91.4877 -91.4877 -91.1896 -91.1896 -91.1814 -91.1814 -91.1808 -91.1808 1.2910 1.2910 1.3572 1.3572 4.3799 4.3799 4.6305 4.6305 5.1876 5.1876 5.8564 5.8564 5.9919 5.9919 10.3830 10.3830 11.0291 11.0291 11.7873 11.7873 11.9403 11.9403 k = 0.1875 0.1083 0.6548 ( 5212 PWs) bands (ev): -91.4889 -91.4889 -91.4877 -91.4877 -91.1895 -91.1895 -91.1815 -91.1815 -91.1808 -91.1808 1.3324 1.3324 1.3707 1.3707 4.3280 4.3280 4.5909 4.5909 5.2261 5.2261 5.8465 5.8465 6.0133 6.0133 10.2357 10.2357 10.9133 10.9133 11.8829 11.8829 11.9979 11.9979 k = 0.2000 0.1155 0.6548 ( 5216 PWs) bands (ev): -91.4889 -91.4889 -91.4877 -91.4877 -91.1894 -91.1894 -91.1816 -91.1816 -91.1808 -91.1808 1.3731 1.3731 1.3885 1.3885 4.2735 4.2735 4.5493 4.5493 5.2670 5.2670 5.8364 5.8364 6.0378 6.0378 10.0901 10.0901 10.7963 10.7963 11.9836 11.9836 12.0577 12.0577 k = 0.2125 0.1227 0.6548 ( 5216 PWs) bands (ev): -91.4889 -91.4889 -91.4877 -91.4877 -91.1893 -91.1893 -91.1817 -91.1817 -91.1808 -91.1808 1.3958 1.3958 1.4278 1.4278 4.2167 4.2167 4.5056 4.5056 5.3100 5.3100 5.8260 5.8260 6.0652 6.0652 9.9467 9.9467 10.6785 10.6785 11.9800 11.9800 12.0900 12.0900 k = 0.2250 0.1299 0.6548 ( 5224 PWs) bands (ev): -91.4889 -91.4889 -91.4878 -91.4878 -91.1892 -91.1892 -91.1818 -91.1818 -91.1808 -91.1808 1.4123 1.4123 1.4767 1.4767 4.1582 4.1582 4.4600 4.4600 5.3552 5.3552 5.8156 5.8156 6.0954 6.0954 9.8060 9.8060 10.5602 10.5602 11.8898 11.8898 12.1893 12.1895 k = 0.2375 0.1371 0.6548 ( 5224 PWs) bands (ev): -91.4889 -91.4889 -91.4878 -91.4878 -91.1891 -91.1891 -91.1819 -91.1819 -91.1808 -91.1808 1.4289 1.4289 1.5287 1.5287 4.0983 4.0983 4.4124 4.4124 5.4024 5.4024 5.8051 5.8051 6.1280 6.1280 9.6684 9.6684 10.4420 10.4420 11.7960 11.7960 12.2587 12.2588 k = 0.2500 0.1443 0.6548 ( 5226 PWs) bands (ev): -91.4889 -91.4889 -91.4878 -91.4878 -91.1890 -91.1890 -91.1820 -91.1820 -91.1808 -91.1808 1.4463 1.4463 1.5833 1.5833 4.0373 4.0373 4.3630 4.3630 5.4515 5.4515 5.7946 5.7946 6.1629 6.1629 9.5345 9.5345 10.3240 10.3240 11.7006 11.7006 12.3306 12.3306 k = 0.2625 0.1516 0.6548 ( 5226 PWs) bands (ev): -91.4888 -91.4888 -91.4878 -91.4878 -91.1889 -91.1889 -91.1821 -91.1821 -91.1808 -91.1808 1.4643 1.4643 1.6402 1.6402 3.9758 3.9758 4.3117 4.3117 5.5023 5.5023 5.7843 5.7843 6.1996 6.1996 9.4045 9.4045 10.2066 10.2066 11.6049 11.6049 12.4048 12.4048 k = 0.2750 0.1588 0.6548 ( 5226 PWs) bands (ev): -91.4888 -91.4888 -91.4878 -91.4878 -91.1888 -91.1888 -91.1823 -91.1823 -91.1808 -91.1808 1.4830 1.4830 1.6995 1.6995 3.9141 3.9141 4.2586 4.2586 5.5547 5.5547 5.7740 5.7740 6.2380 6.2380 9.2790 9.2790 10.0902 10.0902 11.5097 11.5097 12.4810 12.4810 k = 0.2875 0.1660 0.6548 ( 5230 PWs) bands (ev): -91.4888 -91.4888 -91.4879 -91.4879 -91.1887 -91.1887 -91.1824 -91.1824 -91.1808 -91.1808 1.5024 1.5024 1.7609 1.7609 3.8526 3.8526 4.2038 4.2038 5.6084 5.6084 5.7641 5.7641 6.2777 6.2777 9.1581 9.1581 9.9752 9.9752 11.4157 11.4157 12.5588 12.5588 k = 0.3000 0.1732 0.6548 ( 5226 PWs) bands (ev): -91.4888 -91.4888 -91.4879 -91.4879 -91.1886 -91.1886 -91.1825 -91.1825 -91.1808 -91.1808 1.5223 1.5223 1.8243 1.8243 3.7916 3.7916 4.1471 4.1471 5.6632 5.6632 5.7544 5.7544 6.3184 6.3184 9.0423 9.0423 9.8618 9.8618 11.3235 11.3235 12.6376 12.6376 k = 0.3125 0.1804 0.6548 ( 5224 PWs) bands (ev): -91.4888 -91.4888 -91.4879 -91.4879 -91.1884 -91.1884 -91.1826 -91.1826 -91.1808 -91.1808 1.5427 1.5427 1.8898 1.8898 3.7314 3.7314 4.0887 4.0887 5.7183 5.7183 5.7458 5.7458 6.3598 6.3598 8.9319 8.9319 9.7505 9.7505 11.2334 11.2334 12.7071 12.7071 k = 0.3250 0.1876 0.6548 ( 5220 PWs) bands (ev): -91.4888 -91.4888 -91.4879 -91.4879 -91.1883 -91.1883 -91.1827 -91.1827 -91.1808 -91.1808 1.5634 1.5634 1.9571 1.9571 3.6725 3.6725 4.0285 4.0285 5.7348 5.7348 5.7766 5.7766 6.4014 6.4014 8.8272 8.8272 9.6416 9.6416 11.1461 11.1461 12.7223 12.7223 k = 0.3375 0.1949 0.6548 ( 5208 PWs) bands (ev): -91.4887 -91.4887 -91.4879 -91.4879 -91.1882 -91.1882 -91.1829 -91.1829 -91.1808 -91.1808 1.5844 1.5844 2.0261 2.0261 3.6152 3.6152 3.9666 3.9666 5.7266 5.7266 5.8329 5.8329 6.4429 6.4429 8.7284 8.7284 9.5356 9.5356 11.0619 11.0619 12.7283 12.7283 k = 0.3500 0.2021 0.6548 ( 5204 PWs) bands (ev): -91.4887 -91.4887 -91.4879 -91.4879 -91.1881 -91.1881 -91.1830 -91.1830 -91.1808 -91.1808 1.6054 1.6054 2.0968 2.0968 3.5597 3.5597 3.9030 3.9030 5.7185 5.7185 5.8895 5.8895 6.4839 6.4839 8.6359 8.6359 9.4330 9.4330 10.9813 10.9813 12.7334 12.7334 k = 0.3625 0.2093 0.6548 ( 5206 PWs) bands (ev): -91.4887 -91.4887 -91.4880 -91.4880 -91.1880 -91.1880 -91.1831 -91.1831 -91.1808 -91.1808 1.6263 1.6263 2.1689 2.1689 3.5066 3.5066 3.8378 3.8378 5.7108 5.7108 5.9456 5.9456 6.5239 6.5239 8.5498 8.5498 9.3342 9.3342 10.9047 10.9047 12.7379 12.7379 k = 0.3750 0.2165 0.6548 ( 5206 PWs) bands (ev): -91.4887 -91.4887 -91.4880 -91.4880 -91.1878 -91.1878 -91.1832 -91.1832 -91.1808 -91.1808 1.6469 1.6469 2.2424 2.2424 3.4561 3.4561 3.7709 3.7709 5.7037 5.7037 6.0007 6.0007 6.5627 6.5627 8.4705 8.4705 9.2400 9.2400 10.8326 10.8326 12.7420 12.7420 k = 0.3875 0.2237 0.6548 ( 5206 PWs) bands (ev): -91.4886 -91.4886 -91.4880 -91.4880 -91.1877 -91.1877 -91.1833 -91.1833 -91.1808 -91.1808 1.6669 1.6669 2.3171 2.3171 3.4086 3.4086 3.7025 3.7025 5.6971 5.6971 6.0542 6.0542 6.5997 6.5997 8.3981 8.3981 9.1508 9.1508 10.7655 10.7655 12.7457 12.7457 k = 0.4000 0.2309 0.6548 ( 5206 PWs) bands (ev): -91.4886 -91.4886 -91.4880 -91.4880 -91.1876 -91.1876 -91.1835 -91.1835 -91.1808 -91.1808 1.6861 1.6861 2.3929 2.3929 3.3645 3.3645 3.6327 3.6327 5.6912 5.6912 6.1054 6.1054 6.6344 6.6344 8.3328 8.3328 9.0675 9.0675 10.7039 10.7039 12.7491 12.7491 k = 0.4125 0.2382 0.6548 ( 5204 PWs) bands (ev): -91.4886 -91.4886 -91.4880 -91.4880 -91.1875 -91.1875 -91.1836 -91.1836 -91.1808 -91.1808 1.7042 1.7042 2.4694 2.4694 3.3243 3.3243 3.5616 3.5616 5.6858 5.6858 6.1536 6.1536 6.6664 6.6664 8.2748 8.2748 8.9909 8.9909 10.6481 10.6481 12.7521 12.7521 k = 0.4250 0.2454 0.6548 ( 5200 PWs) bands (ev): -91.4886 -91.4886 -91.4880 -91.4880 -91.1874 -91.1874 -91.1837 -91.1837 -91.1808 -91.1808 1.7207 1.7207 2.5467 2.5467 3.2881 3.2881 3.4893 3.4893 5.6812 5.6812 6.1980 6.1980 6.6953 6.6953 8.2242 8.2242 8.9217 8.9217 10.5986 10.5986 12.7547 12.7547 k = 0.4375 0.2526 0.6548 ( 5202 PWs) bands (ev): -91.4886 -91.4886 -91.4881 -91.4881 -91.1873 -91.1873 -91.1837 -91.1837 -91.1808 -91.1808 1.7355 1.7355 2.6244 2.6244 3.2565 3.2565 3.4160 3.4160 5.6772 5.6772 6.2376 6.2376 6.7207 6.7207 8.1812 8.1812 8.8610 8.8610 10.5559 10.5559 12.7570 12.7570 k = 0.4500 0.2598 0.6548 ( 5198 PWs) bands (ev): -91.4886 -91.4886 -91.4881 -91.4881 -91.1872 -91.1872 -91.1838 -91.1838 -91.1808 -91.1808 1.7482 1.7482 2.7021 2.7021 3.2295 3.2295 3.3424 3.3424 5.6739 5.6739 6.2717 6.2717 6.7421 6.7421 8.1459 8.1459 8.8096 8.8096 10.5204 10.5204 12.7588 12.7588 k = 0.4625 0.2670 0.6548 ( 5198 PWs) bands (ev): -91.4886 -91.4886 -91.4881 -91.4881 -91.1872 -91.1872 -91.1839 -91.1839 -91.1808 -91.1808 1.7585 1.7585 2.7795 2.7795 3.2065 3.2065 3.2699 3.2699 5.6713 5.6713 6.2993 6.2993 6.7591 6.7591 8.1183 8.1183 8.7684 8.7684 10.4923 10.4923 12.7602 12.7602 k = 0.4750 0.2742 0.6548 ( 5198 PWs) bands (ev): -91.4886 -91.4886 -91.4881 -91.4881 -91.1871 -91.1871 -91.1839 -91.1839 -91.1808 -91.1808 1.7660 1.7660 2.8554 2.8554 3.1766 3.1766 3.2107 3.2107 5.6695 5.6695 6.3197 6.3197 6.7716 6.7716 8.0986 8.0986 8.7383 8.7383 10.4721 10.4721 12.7613 12.7613 k = 0.4875 0.2815 0.6548 ( 5186 PWs) bands (ev): -91.4885 -91.4885 -91.4881 -91.4881 -91.1871 -91.1871 -91.1840 -91.1840 -91.1808 -91.1808 1.7706 1.7706 2.9260 2.9260 3.1172 3.1172 3.1915 3.1915 5.6684 5.6684 6.3321 6.3321 6.7791 6.7791 8.0867 8.0867 8.7200 8.7200 10.4598 10.4598 12.7619 12.7619 k = 0.5000 0.2887 0.6548 ( 5184 PWs) bands (ev): -91.4885 -91.4885 -91.4881 -91.4881 -91.1871 -91.1871 -91.1840 -91.1840 -91.1808 -91.1808 1.7722 1.7722 2.9663 2.9663 3.0785 3.0785 3.1872 3.1872 5.6680 5.6680 6.3364 6.3364 6.7816 6.7816 8.0827 8.0827 8.7139 8.7139 10.4557 10.4557 12.7621 12.7621 k = 0.5000 0.2887 0.6548 ( 5184 PWs) bands (ev): -91.4885 -91.4885 -91.4881 -91.4881 -91.1871 -91.1871 -91.1840 -91.1840 -91.1808 -91.1808 1.7722 1.7722 2.9663 2.9663 3.0785 3.0785 3.1872 3.1872 5.6680 5.6680 6.3364 6.3364 6.7816 6.7816 8.0827 8.0827 8.7139 8.7139 10.4557 10.4557 12.7621 12.7621 k = 0.4928 0.3012 0.6548 ( 5192 PWs) bands (ev): -91.4885 -91.4885 -91.4881 -91.4881 -91.1871 -91.1871 -91.1840 -91.1840 -91.1808 -91.1808 1.7733 1.7733 2.9681 2.9681 3.0791 3.0791 3.1847 3.1847 5.6685 5.6685 6.3267 6.3267 6.7851 6.7851 8.0916 8.0916 8.7143 8.7143 10.4480 10.4480 12.7609 12.7609 k = 0.4855 0.3138 0.6548 ( 5196 PWs) bands (ev): -91.4885 -91.4885 -91.4881 -91.4881 -91.1871 -91.1871 -91.1840 -91.1840 -91.1808 -91.1808 1.7765 1.7765 2.9734 2.9734 3.0808 3.0808 3.1771 3.1771 5.6699 5.6699 6.2983 6.2983 6.7957 6.7957 8.1174 8.1174 8.7155 8.7155 10.4251 10.4251 12.7574 12.7574 k = 0.4783 0.3263 0.6548 ( 5196 PWs) bands (ev): -91.4885 -91.4885 -91.4881 -91.4881 -91.1871 -91.1871 -91.1840 -91.1840 -91.1808 -91.1808 1.7819 1.7819 2.9822 2.9822 3.0834 3.0834 3.1649 3.1649 5.6721 5.6721 6.2529 6.2529 6.8133 6.8133 8.1584 8.1584 8.7175 8.7175 10.3877 10.3877 12.7515 12.7515 k = 0.4710 0.3389 0.6548 ( 5198 PWs) bands (ev): -91.4885 -91.4885 -91.4881 -91.4881 -91.1870 -91.1870 -91.1840 -91.1840 -91.1808 -91.1808 1.7895 1.7895 2.9945 2.9945 3.0865 3.0865 3.1487 3.1487 5.6751 5.6751 6.1928 6.1928 6.8381 6.8381 8.2117 8.2117 8.7203 8.7203 10.3369 10.3369 12.7433 12.7433 k = 0.4638 0.3514 0.6548 ( 5206 PWs) bands (ev): -91.4885 -91.4885 -91.4881 -91.4881 -91.1870 -91.1870 -91.1840 -91.1840 -91.1808 -91.1808 1.7992 1.7992 3.0102 3.0102 3.0882 3.0882 3.1307 3.1307 5.6785 5.6785 6.1207 6.1207 6.8701 6.8701 8.2746 8.2746 8.7241 8.7241 10.2741 10.2741 12.7328 12.7328 k = 0.4565 0.3640 0.6548 ( 5198 PWs) bands (ev): -91.4885 -91.4885 -91.4881 -91.4881 -91.1870 -91.1870 -91.1841 -91.1841 -91.1808 -91.1808 1.8111 1.8111 3.0289 3.0289 3.0807 3.0807 3.1192 3.1192 5.6821 5.6821 6.0393 6.0393 6.9091 6.9091 8.3442 8.3442 8.7288 8.7288 10.2006 10.2006 12.7201 12.7201 k = 0.4493 0.3765 0.6548 ( 5202 PWs) bands (ev): -91.4885 -91.4885 -91.4881 -91.4881 -91.1869 -91.1869 -91.1841 -91.1841 -91.1808 -91.1808 1.8251 1.8251 3.0484 3.0484 3.0599 3.0599 3.1209 3.1209 5.6857 5.6857 5.9509 5.9509 6.9548 6.9548 8.4179 8.4179 8.7345 8.7345 10.1180 10.1180 12.7053 12.7053 k = 0.4420 0.3891 0.6548 ( 5210 PWs) bands (ev): -91.4885 -91.4885 -91.4881 -91.4881 -91.1869 -91.1869 -91.1842 -91.1842 -91.1808 -91.1808 1.8413 1.8413 3.0246 3.0246 3.0766 3.0766 3.1291 3.1291 5.6886 5.6886 5.8579 5.8579 7.0071 7.0071 8.4934 8.4934 8.7414 8.7414 10.0278 10.0278 12.6884 12.6884 k = 0.4348 0.4016 0.6548 ( 5210 PWs) bands (ev): -91.4885 -91.4885 -91.4881 -91.4881 -91.1868 -91.1868 -91.1842 -91.1842 -91.1808 -91.1808 1.8596 1.8596 2.9887 2.9887 3.1031 3.1031 3.1407 3.1407 5.6880 5.6880 5.7646 5.7646 7.0656 7.0656 8.5686 8.5686 8.7497 8.7497 9.9311 9.9311 12.6697 12.6697 k = 0.4275 0.4142 0.6548 ( 5204 PWs) bands (ev): -91.4885 -91.4885 -91.4881 -91.4881 -91.1868 -91.1868 -91.1843 -91.1843 -91.1808 -91.1808 1.8801 1.8801 2.9495 2.9495 3.1298 3.1298 3.1566 3.1566 5.6465 5.6465 5.7098 5.7098 7.1300 7.1300 8.6410 8.6410 8.7602 8.7602 9.8291 9.8291 12.6495 12.6495 k = 0.4203 0.4267 0.6548 ( 5220 PWs) bands (ev): -91.4885 -91.4885 -91.4882 -91.4882 -91.1867 -91.1867 -91.1844 -91.1844 -91.1808 -91.1808 1.9026 1.9026 2.9076 2.9076 3.1527 3.1527 3.1801 3.1801 5.5519 5.5519 5.7066 5.7066 7.2000 7.2000 8.7067 8.7067 8.7756 8.7756 9.7230 9.7230 12.6279 12.6279 k = 0.4130 0.4393 0.6548 ( 5224 PWs) bands (ev): -91.4885 -91.4885 -91.4882 -91.4882 -91.1866 -91.1866 -91.1844 -91.1844 -91.1808 -91.1808 1.9273 1.9273 2.8637 2.8637 3.1712 3.1712 3.2113 3.2113 5.4522 5.4522 5.7081 5.7081 7.2752 7.2752 8.7535 8.7535 8.8064 8.8064 9.6135 9.6135 12.6054 12.6054 k = 0.4058 0.4518 0.6548 ( 5216 PWs) bands (ev): -91.4885 -91.4885 -91.4882 -91.4882 -91.1866 -91.1866 -91.1845 -91.1845 -91.1808 -91.1808 1.9540 1.9540 2.8182 2.8182 3.1887 3.1887 3.2461 3.2461 5.3527 5.3527 5.7101 5.7101 7.3552 7.3552 8.7768 8.7768 8.8563 8.8563 9.5016 9.5016 12.5825 12.5825 k = 0.3986 0.4644 0.6548 ( 5216 PWs) bands (ev): -91.4885 -91.4885 -91.4882 -91.4882 -91.1865 -91.1865 -91.1846 -91.1846 -91.1808 -91.1808 1.9828 1.9828 2.7713 2.7713 3.2067 3.2067 3.2823 3.2823 5.2551 5.2551 5.7120 5.7120 7.4396 7.4396 8.7934 8.7934 8.9073 8.9073 9.3878 9.3878 12.5598 12.5598 k = 0.3913 0.4769 0.6548 ( 5224 PWs) bands (ev): -91.4885 -91.4885 -91.4882 -91.4882 -91.1864 -91.1864 -91.1847 -91.1847 -91.1808 -91.1808 2.0137 2.0137 2.7234 2.7234 3.2256 3.2256 3.3187 3.3187 5.1607 5.1607 5.7136 5.7136 7.5282 7.5282 8.8095 8.8095 8.9525 8.9525 9.2730 9.2730 12.5377 12.5377 k = 0.3841 0.4895 0.6548 ( 5228 PWs) bands (ev): -91.4884 -91.4884 -91.4882 -91.4882 -91.1863 -91.1863 -91.1848 -91.1848 -91.1808 -91.1808 2.0466 2.0466 2.6748 2.6748 3.2456 3.2456 3.3541 3.3541 5.0709 5.0709 5.7148 5.7148 7.6206 7.6206 8.8261 8.8261 8.9895 8.9895 9.1578 9.1578 12.5169 12.5169 k = 0.3768 0.5020 0.6548 ( 5220 PWs) bands (ev): -91.4884 -91.4884 -91.4882 -91.4882 -91.1862 -91.1862 -91.1849 -91.1849 -91.1808 -91.1808 2.0816 2.0816 2.6258 2.6258 3.2666 3.2666 3.3870 3.3870 4.9870 4.9870 5.7158 5.7158 7.7165 7.7165 8.8436 8.8436 9.0117 9.0117 9.0486 9.0486 12.4979 12.4979 k = 0.3696 0.5146 0.6548 ( 5224 PWs) bands (ev): -91.4884 -91.4884 -91.4882 -91.4882 -91.1861 -91.1861 -91.1850 -91.1850 -91.1808 -91.1808 2.1186 2.1186 2.5765 2.5765 3.2886 3.2886 3.4159 3.4159 4.9110 4.9110 5.7165 5.7165 7.8155 7.8155 8.8598 8.8598 8.9253 8.9253 9.0413 9.0413 12.4813 12.4813 k = 0.3623 0.5271 0.6548 ( 5216 PWs) bands (ev): -91.4884 -91.4884 -91.4883 -91.4883 -91.1860 -91.1860 -91.1851 -91.1851 -91.1808 -91.1808 2.1575 2.1575 2.5272 2.5272 3.3116 3.3116 3.4387 3.4387 4.8448 4.8448 5.7170 5.7170 7.9174 7.9174 8.8019 8.8019 8.8891 8.8891 9.0504 9.0504 12.4674 12.4674 k = 0.3551 0.5397 0.6548 ( 5212 PWs) bands (ev): -91.4884 -91.4884 -91.4883 -91.4883 -91.1859 -91.1859 -91.1852 -91.1852 -91.1808 -91.1808 2.1985 2.1985 2.4780 2.4780 3.3353 3.3353 3.4535 3.4535 4.7906 4.7906 5.7173 5.7173 8.0218 8.0218 8.6888 8.6888 8.9093 8.9093 9.0509 9.0509 12.4565 12.4565 k = 0.3478 0.5522 0.6548 ( 5212 PWs) bands (ev): -91.4884 -91.4884 -91.4883 -91.4883 -91.1858 -91.1858 -91.1853 -91.1853 -91.1808 -91.1808 2.2413 2.2413 2.4291 2.4291 3.3594 3.3594 3.4585 3.4585 4.7504 4.7504 5.7175 5.7175 8.1286 8.1286 8.5747 8.5747 8.9324 8.9324 9.0429 9.0429 12.4489 12.4489 k = 0.3406 0.5648 0.6548 ( 5204 PWs) bands (ev): -91.4883 -91.4883 -91.4883 -91.4883 -91.1856 -91.1856 -91.1854 -91.1854 -91.1808 -91.1808 2.2861 2.2861 2.3807 2.3807 3.3822 3.3822 3.4537 3.4537 4.7259 4.7259 5.7175 5.7175 8.2374 8.2374 8.4615 8.4615 8.9553 8.9553 9.0284 9.0284 12.4444 12.4444 k = 0.3333 0.5774 0.6548 ( 5196 PWs) bands (ev): -91.4883 -91.4883 -91.4883 -91.4883 -91.1855 -91.1855 -91.1855 -91.1855 -91.1808 -91.1808 2.3313 2.3313 2.3342 2.3342 3.3952 3.3952 3.4468 3.4468 4.7178 4.7178 5.7175 5.7175 8.3387 8.3387 8.3587 8.3587 8.9689 8.9689 9.0174 9.0174 12.4429 12.4429 k = 0.3333 0.5774 0.6548 ( 5196 PWs) bands (ev): -91.4883 -91.4883 -91.4883 -91.4883 -91.1855 -91.1855 -91.1855 -91.1855 -91.1808 -91.1808 2.3313 2.3313 2.3342 2.3342 3.3952 3.3952 3.4468 3.4468 4.7178 4.7178 5.7175 5.7175 8.3387 8.3387 8.3587 8.3587 8.9689 8.9689 9.0174 9.0174 12.4429 12.4429 k = 0.3261 0.5648 0.6548 ( 5200 PWs) bands (ev): -91.4883 -91.4883 -91.4883 -91.4883 -91.1856 -91.1856 -91.1854 -91.1854 -91.1808 -91.1808 2.2855 2.2855 2.3813 2.3813 3.3772 3.3772 3.4590 3.4590 4.7256 4.7256 5.7175 5.7175 8.2372 8.2372 8.4616 8.4616 8.9520 8.9520 9.0321 9.0321 12.4443 12.4443 k = 0.3188 0.5522 0.6548 ( 5214 PWs) bands (ev): -91.4884 -91.4884 -91.4883 -91.4883 -91.1858 -91.1858 -91.1853 -91.1853 -91.1808 -91.1808 2.2390 2.2390 2.4316 2.4316 3.3354 3.3354 3.4843 3.4843 4.7479 4.7479 5.7176 5.7176 8.1279 8.1279 8.5753 8.5753 8.9170 8.9170 9.0611 9.0611 12.4481 12.4481 k = 0.3116 0.5397 0.6548 ( 5214 PWs) bands (ev): -91.4884 -91.4884 -91.4883 -91.4883 -91.1859 -91.1859 -91.1851 -91.1851 -91.1808 -91.1808 2.1934 2.1934 2.4837 2.4837 3.2809 3.2809 3.5135 3.5135 4.7827 4.7827 5.7177 5.7177 8.0201 8.0201 8.6901 8.6901 8.8753 8.8753 9.0949 9.0949 12.4540 12.4540 k = 0.3043 0.5271 0.6548 ( 5226 PWs) bands (ev): -91.4884 -91.4884 -91.4883 -91.4883 -91.1860 -91.1860 -91.1850 -91.1850 -91.1808 -91.1808 2.1487 2.1487 2.5375 2.5375 3.2174 3.2174 3.5445 3.5445 4.8275 4.8275 5.7180 5.7180 7.9140 7.9140 8.7997 8.7997 8.8359 8.8359 9.1317 9.1317 12.4616 12.4616 k = 0.2971 0.5146 0.6548 ( 5218 PWs) bands (ev): -91.4884 -91.4884 -91.4882 -91.4882 -91.1862 -91.1862 -91.1849 -91.1849 -91.1808 -91.1808 2.1049 2.1049 2.5930 2.5930 3.1474 3.1474 3.5769 3.5769 4.8801 4.8801 5.7185 5.7185 7.8098 7.8098 8.7775 8.7775 8.9267 8.9267 9.1712 9.1712 12.4706 12.4706 k = 0.2899 0.5020 0.6548 ( 5206 PWs) bands (ev): -91.4884 -91.4884 -91.4882 -91.4882 -91.1863 -91.1863 -91.1847 -91.1847 -91.1808 -91.1808 2.0622 2.0622 2.6501 2.6501 3.0728 3.0728 3.6104 3.6104 4.9383 4.9383 5.7192 5.7192 7.7076 7.7076 8.7290 8.7290 9.0437 9.0437 9.2137 9.2137 12.4804 12.4804 k = 0.2826 0.4895 0.6548 ( 5206 PWs) bands (ev): -91.4885 -91.4885 -91.4882 -91.4882 -91.1865 -91.1865 -91.1846 -91.1846 -91.1808 -91.1808 2.0205 2.0205 2.7089 2.7089 2.9948 2.9948 3.6448 3.6448 5.0002 5.0002 5.7201 5.7201 7.6075 7.6075 8.6807 8.6807 9.1606 9.1606 9.2602 9.2602 12.4909 12.4909 k = 0.2754 0.4769 0.6548 ( 5210 PWs) bands (ev): -91.4885 -91.4885 -91.4882 -91.4882 -91.1866 -91.1866 -91.1845 -91.1845 -91.1808 -91.1808 1.9800 1.9800 2.7691 2.7691 2.9146 2.9146 3.6803 3.6803 5.0639 5.0639 5.7214 5.7214 7.5096 7.5096 8.6348 8.6348 9.2696 9.2696 9.3176 9.3176 12.5017 12.5017 k = 0.2681 0.4644 0.6548 ( 5210 PWs) bands (ev): -91.4885 -91.4885 -91.4881 -91.4881 -91.1867 -91.1867 -91.1843 -91.1843 -91.1808 -91.1808 1.9406 1.9406 2.8299 2.8299 2.8340 2.8340 3.7165 3.7165 5.1280 5.1280 5.7230 5.7230 7.4139 7.4139 8.5927 8.5927 9.3419 9.3419 9.4149 9.4149 12.5127 12.5127 k = 0.2609 0.4518 0.6548 ( 5208 PWs) bands (ev): -91.4885 -91.4885 -91.4881 -91.4881 -91.1869 -91.1869 -91.1842 -91.1842 -91.1808 -91.1808 1.9023 1.9023 2.7508 2.7508 2.8940 2.8940 3.7536 3.7536 5.1908 5.1908 5.7249 5.7249 7.3205 7.3205 8.5561 8.5561 9.3973 9.3973 9.5319 9.5319 12.5235 12.5235 k = 0.2536 0.4393 0.6548 ( 5216 PWs) bands (ev): -91.4885 -91.4885 -91.4881 -91.4881 -91.1870 -91.1870 -91.1840 -91.1840 -91.1808 -91.1808 1.8652 1.8652 2.6685 2.6685 2.9584 2.9584 3.7915 3.7915 5.2509 5.2509 5.7273 5.7273 7.2295 7.2295 8.5264 8.5264 9.4525 9.4525 9.6520 9.6520 12.5340 12.5340 k = 0.2464 0.4267 0.6548 ( 5218 PWs) bands (ev): -91.4886 -91.4886 -91.4881 -91.4881 -91.1872 -91.1872 -91.1839 -91.1839 -91.1808 -91.1808 1.8293 1.8293 2.5864 2.5864 3.0241 3.0241 3.8300 3.8300 5.3069 5.3069 5.7300 5.7300 7.1410 7.1410 8.5051 8.5051 9.5095 9.5095 9.7729 9.7729 12.5442 12.5442 k = 0.2391 0.4142 0.6548 ( 5210 PWs) bands (ev): -91.4886 -91.4886 -91.4881 -91.4881 -91.1873 -91.1873 -91.1838 -91.1838 -91.1808 -91.1808 1.7946 1.7946 2.5050 2.5050 3.0909 3.0909 3.8692 3.8692 5.3577 5.3577 5.7332 5.7332 7.0551 7.0551 8.4937 8.4937 9.5687 9.5687 9.8942 9.8942 12.5538 12.5538 k = 0.2319 0.4016 0.6548 ( 5218 PWs) bands (ev): -91.4886 -91.4886 -91.4880 -91.4880 -91.1874 -91.1874 -91.1836 -91.1836 -91.1808 -91.1808 1.7612 1.7612 2.4245 2.4245 3.1588 3.1588 3.9091 3.9091 5.4021 5.4021 5.7369 5.7369 6.9717 6.9717 8.4932 8.4932 9.6303 9.6303 10.0156 10.0156 12.5630 12.5630 k = 0.2246 0.3891 0.6548 ( 5218 PWs) bands (ev): -91.4886 -91.4886 -91.4880 -91.4880 -91.1876 -91.1876 -91.1835 -91.1835 -91.1808 -91.1808 1.7289 1.7289 2.3451 2.3451 3.2276 3.2276 3.9494 3.9494 5.4393 5.4393 5.7409 5.7409 6.8910 6.8910 8.5048 8.5048 9.6942 9.6942 10.1369 10.1369 12.5715 12.5715 k = 0.2174 0.3765 0.6548 ( 5218 PWs) bands (ev): -91.4887 -91.4887 -91.4880 -91.4880 -91.1877 -91.1877 -91.1833 -91.1833 -91.1808 -91.1808 1.6978 1.6978 2.2671 2.2671 3.2973 3.2973 3.9903 3.9903 5.4687 5.4687 5.7454 5.7454 6.8130 6.8130 8.5291 8.5291 9.7607 9.7607 10.2580 10.2580 12.5794 12.5794 k = 0.2101 0.3640 0.6548 ( 5214 PWs) bands (ev): -91.4887 -91.4887 -91.4880 -91.4880 -91.1879 -91.1879 -91.1832 -91.1832 -91.1808 -91.1808 1.6680 1.6680 2.1906 2.1906 3.3676 3.3676 4.0316 4.0316 5.4898 5.4898 5.7502 5.7502 6.7378 6.7378 8.5666 8.5666 9.8295 9.8295 10.3787 10.3787 12.5866 12.5866 k = 0.2029 0.3514 0.6548 ( 5210 PWs) bands (ev): -91.4887 -91.4887 -91.4880 -91.4880 -91.1880 -91.1880 -91.1830 -91.1830 -91.1808 -91.1808 1.6393 1.6393 2.1158 2.1158 3.4385 3.4385 4.0732 4.0732 5.5028 5.5028 5.7553 5.7553 6.6655 6.6655 8.6174 8.6174 9.9008 9.9008 10.4988 10.4988 12.5932 12.5932 k = 0.1957 0.3389 0.6548 ( 5214 PWs) bands (ev): -91.4887 -91.4887 -91.4879 -91.4879 -91.1881 -91.1881 -91.1829 -91.1829 -91.1808 -91.1808 1.6118 1.6118 2.0427 2.0427 3.5098 3.5098 4.1152 4.1152 5.5078 5.5078 5.7608 5.7608 6.5960 6.5960 8.6813 8.6813 9.9744 9.9744 10.6182 10.6182 12.5991 12.5991 k = 0.1884 0.3263 0.6548 ( 5218 PWs) bands (ev): -91.4887 -91.4887 -91.4879 -91.4879 -91.1883 -91.1883 -91.1828 -91.1828 -91.1808 -91.1808 1.5855 1.5855 1.9715 1.9715 3.5814 3.5814 4.1573 4.1573 5.5053 5.5053 5.7666 5.7666 6.5296 6.5296 8.7577 8.7577 10.0504 10.0504 10.7366 10.7366 12.6044 12.6044 k = 0.1812 0.3138 0.6548 ( 5218 PWs) bands (ev): -91.4888 -91.4888 -91.4879 -91.4879 -91.1884 -91.1884 -91.1827 -91.1827 -91.1808 -91.1808 1.5604 1.5604 1.9023 1.9023 3.6529 3.6529 4.1996 4.1996 5.4961 5.4961 5.7728 5.7728 6.4663 6.4663 8.8461 8.8461 10.1286 10.1286 10.8538 10.8538 12.6090 12.6090 k = 0.1739 0.3012 0.6548 ( 5218 PWs) bands (ev): -91.4888 -91.4888 -91.4879 -91.4879 -91.1885 -91.1885 -91.1825 -91.1825 -91.1808 -91.1808 1.5364 1.5364 1.8352 1.8352 3.7244 3.7244 4.2418 4.2418 5.4807 5.4807 5.7795 5.7795 6.4061 6.4061 8.9454 8.9454 10.2091 10.2091 10.9693 10.9693 12.6129 12.6129 k = 0.1667 0.2887 0.6548 ( 5224 PWs) bands (ev): -91.4888 -91.4888 -91.4879 -91.4879 -91.1887 -91.1887 -91.1824 -91.1824 -91.1808 -91.1808 1.5136 1.5136 1.7703 1.7703 3.7954 3.7954 4.2841 4.2841 5.4602 5.4602 5.7865 5.7865 6.3491 6.3491 9.0547 9.0547 10.2918 10.2918 11.0828 11.0828 12.6160 12.6160 k = 0.1594 0.2761 0.6548 ( 5224 PWs) bands (ev): -91.4888 -91.4888 -91.4878 -91.4878 -91.1888 -91.1888 -91.1823 -91.1823 -91.1808 -91.1808 1.4919 1.4919 1.7077 1.7077 3.8659 3.8659 4.3261 4.3261 5.4354 5.4354 5.7939 5.7939 6.2954 6.2954 9.1729 9.1729 10.3765 10.3765 11.1935 11.1935 12.6182 12.6182 k = 0.1522 0.2636 0.6548 ( 5216 PWs) bands (ev): -91.4888 -91.4888 -91.4878 -91.4878 -91.1889 -91.1889 -91.1822 -91.1822 -91.1808 -91.1808 1.4713 1.4713 1.6474 1.6474 3.9354 3.9354 4.3678 4.3678 5.4072 5.4072 5.8017 5.8017 6.2451 6.2451 9.2992 9.2992 10.4632 10.4632 11.3007 11.3007 12.5688 12.5688 k = 0.1449 0.2510 0.6548 ( 5224 PWs) bands (ev): -91.4889 -91.4889 -91.4878 -91.4878 -91.1890 -91.1890 -91.1820 -91.1820 -91.1808 -91.1808 1.4517 1.4517 1.5895 1.5895 4.0038 4.0038 4.4092 4.4092 5.3764 5.3764 5.8097 5.8097 6.1984 6.1984 9.4324 9.4324 10.5518 10.5518 11.4030 11.4030 12.4450 12.4450 k = 0.1377 0.2385 0.6548 ( 5220 PWs) bands (ev): -91.4889 -91.4889 -91.4878 -91.4878 -91.1891 -91.1891 -91.1819 -91.1819 -91.1808 -91.1808 1.4332 1.4332 1.5341 1.5341 4.0707 4.0707 4.4500 4.4500 5.3437 5.3437 5.8181 5.8181 6.1552 6.1552 9.5717 9.5717 10.6420 10.6420 11.4987 11.4987 12.3251 12.3251 k = 0.1304 0.2259 0.6548 ( 5216 PWs) bands (ev): -91.4889 -91.4889 -91.4878 -91.4878 -91.1892 -91.1892 -91.1818 -91.1818 -91.1808 -91.1808 1.4156 1.4156 1.4813 1.4813 4.1358 4.1358 4.4901 4.4901 5.3098 5.3098 5.8266 5.8266 6.1157 6.1157 9.7161 9.7161 10.7337 10.7337 11.5853 11.5853 12.2097 12.2097 k = 0.1232 0.2134 0.6548 ( 5220 PWs) bands (ev): -91.4889 -91.4889 -91.4877 -91.4877 -91.1893 -91.1893 -91.1817 -91.1817 -91.1808 -91.1808 1.3984 1.3984 1.4317 1.4317 4.1988 4.1988 4.5294 4.5294 5.2754 5.2754 5.8353 5.8353 6.0800 6.0800 9.8648 9.8648 10.8268 10.8268 11.6597 11.6597 12.0990 12.0990 k = 0.1159 0.2008 0.6548 ( 5220 PWs) bands (ev): -91.4889 -91.4889 -91.4877 -91.4877 -91.1894 -91.1894 -91.1816 -91.1816 -91.1808 -91.1808 1.3759 1.3759 1.3911 1.3911 4.2593 4.2593 4.5678 4.5678 5.2410 5.2410 5.8441 5.8441 6.0481 6.0481 10.0168 10.0168 10.9208 10.9208 11.7180 11.7180 11.9932 11.9932 k = 0.1087 0.1883 0.6548 ( 5220 PWs) bands (ev): -91.4889 -91.4889 -91.4877 -91.4877 -91.1895 -91.1895 -91.1815 -91.1815 -91.1808 -91.1808 1.3353 1.3353 1.3723 1.3723 4.3169 4.3169 4.6050 4.6050 5.2069 5.2069 5.8528 5.8528 6.0202 6.0202 10.1714 10.1714 11.0156 11.0156 11.7570 11.7570 11.8927 11.8927 k = 0.1014 0.1757 0.6548 ( 5224 PWs) bands (ev): -91.4890 -91.4890 -91.4877 -91.4877 -91.1896 -91.1896 -91.1814 -91.1814 -91.1808 -91.1808 1.2935 1.2935 1.3584 1.3584 4.3714 4.3714 4.6409 4.6409 5.1737 5.1737 5.8614 5.8614 5.9962 5.9962 10.3277 10.3277 11.1106 11.1106 11.7756 11.7756 11.7981 11.7981 k = 0.0942 0.1632 0.6548 ( 5226 PWs) bands (ev): -91.4890 -91.4890 -91.4877 -91.4877 -91.1897 -91.1897 -91.1814 -91.1814 -91.1808 -91.1808 1.2540 1.2540 1.3459 1.3459 4.4225 4.4225 4.6754 4.6754 5.1416 5.1416 5.8699 5.8699 5.9761 5.9761 10.4850 10.4850 11.2050 11.2050 11.7086 11.7086 11.7773 11.7773 k = 0.0870 0.1506 0.6548 ( 5230 PWs) bands (ev): -91.4890 -91.4890 -91.4877 -91.4877 -91.1898 -91.1898 -91.1813 -91.1813 -91.1808 -91.1808 1.2171 1.2171 1.3345 1.3345 4.4697 4.4697 4.7083 4.7083 5.1110 5.1110 5.8781 5.8781 5.9599 5.9599 10.6422 10.6422 11.2973 11.2973 11.6275 11.6275 11.7647 11.7647 k = 0.0797 0.1381 0.6548 ( 5222 PWs) bands (ev): -91.4890 -91.4890 -91.4877 -91.4877 -91.1898 -91.1898 -91.1812 -91.1812 -91.1808 -91.1808 1.1830 1.1830 1.3241 1.3241 4.5130 4.5130 4.7393 4.7393 5.0821 5.0821 5.8858 5.8858 5.9474 5.9474 10.7985 10.7985 11.3817 11.3817 11.5593 11.5593 11.7433 11.7433 k = 0.0725 0.1255 0.6548 ( 5214 PWs) bands (ev): -91.4890 -91.4890 -91.4877 -91.4877 -91.1899 -91.1899 -91.1812 -91.1812 -91.1808 -91.1808 1.1518 1.1518 1.3147 1.3147 4.5520 4.5520 4.7684 4.7684 5.0552 5.0552 5.8931 5.8931 5.9385 5.9385 10.9529 10.9529 11.4208 11.4208 11.5411 11.5411 11.7169 11.7169 k = 0.0652 0.1130 0.6548 ( 5218 PWs) bands (ev): -91.4890 -91.4890 -91.4877 -91.4877 -91.1900 -91.1900 -91.1811 -91.1811 -91.1808 -91.1808 1.1234 1.1234 1.3062 1.3062 4.5869 4.5869 4.7952 4.7952 5.0304 5.0304 5.8996 5.8996 5.9330 5.9330 11.1041 11.1041 11.3817 11.3817 11.6051 11.6051 11.6885 11.6885 k = 0.0580 0.1004 0.6548 ( 5218 PWs) bands (ev): -91.4890 -91.4890 -91.4876 -91.4876 -91.1900 -91.1900 -91.1810 -91.1810 -91.1808 -91.1808 1.0979 1.0979 1.2987 1.2987 4.6174 4.6174 4.8198 4.8198 5.0079 5.0079 5.9053 5.9053 5.9305 5.9305 11.2509 11.2509 11.3281 11.3281 11.6581 11.6581 11.6893 11.6893 k = 0.0507 0.0879 0.6548 ( 5222 PWs) bands (ev): -91.4890 -91.4890 -91.4876 -91.4876 -91.1901 -91.1901 -91.1810 -91.1810 -91.1808 -91.1808 1.0754 1.0754 1.2921 1.2921 4.6437 4.6437 4.8418 4.8418 4.9878 4.9878 5.9100 5.9100 5.9305 5.9305 11.2764 11.2764 11.3927 11.3927 11.6316 11.6316 11.7708 11.7708 k = 0.0435 0.0753 0.6548 ( 5220 PWs) bands (ev): -91.4890 -91.4890 -91.4876 -91.4876 -91.1901 -91.1901 -91.1810 -91.1810 -91.1808 -91.1808 1.0558 1.0558 1.2864 1.2864 4.6660 4.6660 4.8610 4.8610 4.9704 4.9704 5.9140 5.9140 5.9324 5.9324 11.2309 11.2309 11.5261 11.5261 11.6066 11.6066 11.7272 11.7273 k = 0.0362 0.0628 0.6548 ( 5212 PWs) bands (ev): -91.4890 -91.4890 -91.4876 -91.4876 -91.1901 -91.1901 -91.1809 -91.1809 -91.1808 -91.1808 1.0392 1.0392 1.2815 1.2815 4.6844 4.6844 4.8773 4.8773 4.9557 4.9557 5.9175 5.9175 5.9352 5.9352 11.1917 11.1917 11.5843 11.5843 11.6499 11.6499 11.6682 11.6682 k = 0.0290 0.0502 0.6548 ( 5208 PWs) bands (ev): -91.4891 -91.4891 -91.4876 -91.4876 -91.1902 -91.1902 -91.1809 -91.1809 -91.1808 -91.1808 1.0256 1.0256 1.2776 1.2776 4.6990 4.6990 4.8903 4.8903 4.9442 4.9442 5.9206 5.9206 5.9382 5.9382 11.1592 11.1592 11.5656 11.5656 11.6193 11.6193 11.7606 11.7606 k = 0.0217 0.0377 0.6548 ( 5204 PWs) bands (ev): -91.4891 -91.4891 -91.4876 -91.4876 -91.1902 -91.1902 -91.1809 -91.1809 -91.1808 -91.1808 1.0150 1.0150 1.2745 1.2745 4.7102 4.7102 4.8995 4.8995 4.9362 4.9362 5.9232 5.9232 5.9410 5.9410 11.1338 11.1338 11.5507 11.5507 11.5809 11.5809 11.8540 11.8540 k = 0.0145 0.0251 0.6548 ( 5206 PWs) bands (ev): -91.4891 -91.4891 -91.4876 -91.4876 -91.1902 -91.1902 -91.1808 -91.1808 -91.1808 -91.1808 1.0074 1.0074 1.2724 1.2724 4.7180 4.7180 4.9045 4.9045 4.9320 4.9320 5.9253 5.9253 5.9431 5.9431 11.1155 11.1155 11.5399 11.5399 11.5533 11.5533 11.9249 11.9249 k = 0.0072 0.0126 0.6548 ( 5202 PWs) bands (ev): -91.4891 -91.4891 -91.4876 -91.4876 -91.1902 -91.1902 -91.1808 -91.1808 -91.1808 -91.1808 1.0028 1.0028 1.2711 1.2711 4.7226 4.7226 4.9061 4.9061 4.9310 4.9310 5.9266 5.9266 5.9444 5.9444 11.1046 11.1046 11.5334 11.5334 11.5367 11.5367 11.9685 11.9685 k = 0.0000 0.0000 0.6548 ( 5202 PWs) bands (ev): -91.4891 -91.4891 -91.4876 -91.4876 -91.1902 -91.1902 -91.1808 -91.1808 -91.1808 -91.1808 1.0013 1.0013 1.2706 1.2706 4.7241 4.7241 4.9063 4.9063 4.9309 4.9309 5.9271 5.9271 5.9449 5.9449 11.1009 11.1009 11.5312 11.5312 11.5312 11.5312 11.9830 11.9830 k = 0.5000 0.2887 0.6548 ( 5184 PWs) bands (ev): -91.4885 -91.4885 -91.4881 -91.4881 -91.1871 -91.1871 -91.1840 -91.1840 -91.1808 -91.1808 1.7722 1.7722 2.9663 2.9663 3.0785 3.0785 3.1872 3.1872 5.6680 5.6680 6.3364 6.3364 6.7816 6.7816 8.0827 8.0827 8.7139 8.7139 10.4557 10.4557 12.7621 12.7621 k = 0.5000 0.2887 0.6406 ( 5194 PWs) bands (ev): -91.4885 -91.4885 -91.4881 -91.4881 -91.1871 -91.1871 -91.1840 -91.1840 -91.1808 -91.1808 1.7684 1.7684 2.9314 2.9314 3.0856 3.0856 3.2221 3.2221 5.6645 5.6645 6.3415 6.3415 6.7744 6.7744 8.0891 8.0891 8.7122 8.7122 10.4568 10.4568 12.7597 12.7597 k = 0.5000 0.2887 0.6263 ( 5186 PWs) bands (ev): -91.4885 -91.4885 -91.4881 -91.4881 -91.1871 -91.1871 -91.1840 -91.1840 -91.1808 -91.1808 1.7573 1.7573 2.8598 2.8598 3.1032 3.1032 3.2973 3.2973 5.6543 5.6543 6.3568 6.3568 6.7534 6.7534 8.1075 8.1075 8.7072 8.7072 10.4601 10.4601 12.7524 12.7524 k = 0.5000 0.2887 0.6121 ( 5186 PWs) bands (ev): -91.4885 -91.4885 -91.4881 -91.4881 -91.1871 -91.1871 -91.1840 -91.1840 -91.1808 -91.1808 1.7395 1.7395 2.7785 2.7785 3.1302 3.1302 3.3863 3.3863 5.6384 5.6384 6.3811 6.3811 6.7198 6.7198 8.1367 8.1367 8.6990 8.6990 10.4656 10.4656 12.7406 12.7406 k = 0.5000 0.2887 0.5979 ( 5192 PWs) bands (ev): -91.4886 -91.4886 -91.4881 -91.4881 -91.1871 -91.1871 -91.1840 -91.1840 -91.1808 -91.1808 1.7156 1.7156 2.6949 2.6949 3.1664 3.1664 3.4812 3.4812 5.6177 5.6177 6.4132 6.4132 6.6757 6.6757 8.1748 8.1748 8.6877 8.6877 10.4733 10.4733 12.7246 12.7246 k = 0.5000 0.2887 0.5836 ( 5196 PWs) bands (ev): -91.4886 -91.4886 -91.4881 -91.4881 -91.1871 -91.1871 -91.1840 -91.1840 -91.1808 -91.1808 1.6866 1.6866 2.6110 2.6110 3.2111 3.2111 3.5796 3.5796 5.5935 5.5935 6.4511 6.4511 6.6239 6.6239 8.2196 8.2196 8.6734 8.6734 10.4832 10.4832 12.7047 12.7047 k = 0.5000 0.2887 0.5694 ( 5202 PWs) bands (ev): -91.4886 -91.4886 -91.4881 -91.4881 -91.1871 -91.1871 -91.1840 -91.1840 -91.1808 -91.1808 1.6535 1.6535 2.5280 2.5280 3.2633 3.2633 3.6805 3.6805 5.5668 5.5668 6.4882 6.4882 6.5717 6.5717 8.2692 8.2692 8.6562 8.6562 10.4951 10.4951 12.6816 12.6816 k = 0.5000 0.2887 0.5552 ( 5198 PWs) bands (ev): -91.4886 -91.4886 -91.4881 -91.4881 -91.1871 -91.1871 -91.1840 -91.1840 -91.1808 -91.1808 1.6171 1.6171 2.4462 2.4462 3.3221 3.3221 3.7834 3.7834 5.5384 5.5384 6.4767 6.4767 6.5678 6.5678 8.3215 8.3215 8.6365 8.6365 10.5092 10.5092 12.6559 12.6559 k = 0.5000 0.2887 0.5409 ( 5208 PWs) bands (ev): -91.4886 -91.4886 -91.4881 -91.4881 -91.1871 -91.1871 -91.1840 -91.1840 -91.1808 -91.1808 1.5782 1.5782 2.3657 2.3657 3.3867 3.3867 3.8881 3.8881 5.5090 5.5090 6.4139 6.4139 6.6155 6.6155 8.3750 8.3750 8.6145 8.6145 10.5252 10.5252 12.6281 12.6281 k = 0.5000 0.2887 0.5267 ( 5214 PWs) bands (ev): -91.4886 -91.4886 -91.4881 -91.4881 -91.1871 -91.1871 -91.1840 -91.1840 -91.1808 -91.1808 1.5376 1.5376 2.2868 2.2868 3.4565 3.4565 3.9944 3.9944 5.4791 5.4791 6.3423 6.3423 6.6729 6.6729 8.4278 8.4278 8.5909 8.5909 10.5432 10.5432 12.5989 12.5989 k = 0.5000 0.2887 0.5125 ( 5218 PWs) bands (ev): -91.4886 -91.4886 -91.4881 -91.4881 -91.1871 -91.1871 -91.1839 -91.1839 -91.1808 -91.1808 1.4958 1.4958 2.2095 2.2095 3.5308 3.5308 4.1022 4.1022 5.4491 5.4491 6.2674 6.2674 6.7351 6.7351 8.4771 8.4771 8.5676 8.5676 10.5631 10.5631 12.5689 12.5689 k = 0.5000 0.2887 0.4982 ( 5226 PWs) bands (ev): -91.4886 -91.4886 -91.4881 -91.4881 -91.1870 -91.1870 -91.1839 -91.1839 -91.1808 -91.1808 1.4532 1.4532 2.1339 2.1339 3.6091 3.6091 4.2113 4.2113 5.4193 5.4193 6.1908 6.1908 6.8008 6.8008 8.5078 8.5078 8.5589 8.5589 10.5848 10.5848 12.5386 12.5386 k = 0.5000 0.2887 0.4840 ( 5232 PWs) bands (ev): -91.4886 -91.4886 -91.4881 -91.4881 -91.1870 -91.1870 -91.1839 -91.1839 -91.1808 -91.1808 1.4103 1.4103 2.0600 2.0600 3.6909 3.6909 4.3217 4.3217 5.3899 5.3899 6.1133 6.1133 6.8697 6.8697 8.4932 8.4932 8.5909 8.5909 10.6082 10.6082 12.5085 12.5085 k = 0.5000 0.2887 0.4698 ( 5236 PWs) bands (ev): -91.4886 -91.4886 -91.4881 -91.4881 -91.1870 -91.1870 -91.1839 -91.1839 -91.1808 -91.1808 1.3674 1.3674 1.9879 1.9879 3.7759 3.7759 4.4331 4.4331 5.3611 5.3611 6.0356 6.0356 6.9415 6.9415 8.4645 8.4645 8.6322 8.6322 10.6331 10.6331 12.4789 12.4789 k = 0.5000 0.2887 0.4555 ( 5228 PWs) bands (ev): -91.4886 -91.4886 -91.4881 -91.4881 -91.1870 -91.1870 -91.1839 -91.1839 -91.1808 -91.1808 1.3247 1.3247 1.9176 1.9176 3.8638 3.8638 4.5454 4.5454 5.3329 5.3329 5.9582 5.9582 7.0158 7.0158 8.4327 8.4327 8.6712 8.6712 10.6596 10.6596 12.4500 12.4500 k = 0.5000 0.2887 0.4413 ( 5236 PWs) bands (ev): -91.4886 -91.4886 -91.4881 -91.4881 -91.1870 -91.1870 -91.1839 -91.1839 -91.1808 -91.1808 1.2824 1.2824 1.8491 1.8491 3.9542 3.9542 4.6583 4.6583 5.3055 5.3055 5.8818 5.8818 7.0927 7.0927 8.3993 8.3993 8.7064 8.7064 10.6874 10.6874 12.4217 12.4217 k = 0.5000 0.2887 0.4270 ( 5236 PWs) bands (ev): -91.4887 -91.4887 -91.4882 -91.4882 -91.1870 -91.1870 -91.1839 -91.1839 -91.1808 -91.1808 1.2409 1.2409 1.7825 1.7825 4.0470 4.0470 4.7715 4.7715 5.2788 5.2788 5.8068 5.8068 7.1719 7.1719 8.3650 8.3650 8.7369 8.7369 10.7164 10.7164 12.3937 12.3937 k = 0.5000 0.2887 0.4128 ( 5232 PWs) bands (ev): -91.4887 -91.4887 -91.4882 -91.4882 -91.1870 -91.1870 -91.1839 -91.1839 -91.1808 -91.1808 1.2000 1.2000 1.7178 1.7178 4.1418 4.1418 4.8843 4.8843 5.2531 5.2531 5.7342 5.7342 7.2533 7.2533 8.3300 8.3300 8.7627 8.7627 10.7464 10.7464 12.3658 12.3658 k = 0.5000 0.2887 0.3986 ( 5240 PWs) bands (ev): -91.4887 -91.4887 -91.4882 -91.4882 -91.1870 -91.1870 -91.1839 -91.1839 -91.1808 -91.1808 1.1601 1.1601 1.6550 1.6550 4.2385 4.2385 4.9955 4.9955 5.2283 5.2283 5.6653 5.6653 7.3368 7.3368 8.2947 8.2947 8.7836 8.7836 10.7773 10.7773 12.3373 12.3373 k = 0.5000 0.2887 0.3843 ( 5246 PWs) bands (ev): -91.4887 -91.4887 -91.4882 -91.4882 -91.1870 -91.1870 -91.1839 -91.1839 -91.1808 -91.1808 1.1212 1.1212 1.5940 1.5940 4.3369 4.3369 5.1021 5.1021 5.2044 5.2044 5.6030 5.6030 7.4224 7.4224 8.2592 8.2592 8.7997 8.7997 10.8088 10.8088 12.3075 12.3075 k = 0.5000 0.2887 0.3701 ( 5238 PWs) bands (ev): -91.4887 -91.4887 -91.4882 -91.4882 -91.1870 -91.1870 -91.1839 -91.1839 -91.1808 -91.1808 1.0834 1.0834 1.5351 1.5351 4.4367 4.4367 5.1809 5.1809 5.1970 5.1970 5.5550 5.5550 7.5098 7.5098 8.2238 8.2238 8.8113 8.8113 10.8407 10.8407 12.2755 12.2755 k = 0.5000 0.2887 0.3559 ( 5224 PWs) bands (ev): -91.4887 -91.4887 -91.4882 -91.4882 -91.1869 -91.1869 -91.1839 -91.1839 -91.1808 -91.1808 1.0468 1.0468 1.4781 1.4781 4.5377 4.5377 5.1591 5.1591 5.2586 5.2586 5.5420 5.5420 7.5990 7.5990 8.1885 8.1885 8.8186 8.8186 10.8728 10.8728 12.2404 12.2404 k = 0.5000 0.2887 0.3416 ( 5230 PWs) bands (ev): -91.4887 -91.4887 -91.4882 -91.4882 -91.1869 -91.1869 -91.1839 -91.1839 -91.1808 -91.1808 1.0113 1.0113 1.4231 1.4231 4.6398 4.6398 5.1380 5.1380 5.2637 5.2637 5.5879 5.5879 7.6899 7.6899 8.1536 8.1536 8.8223 8.8223 10.9048 10.9048 12.2014 12.2014 k = 0.5000 0.2887 0.3274 ( 5230 PWs) bands (ev): -91.4887 -91.4887 -91.4882 -91.4882 -91.1869 -91.1869 -91.1839 -91.1839 -91.1808 -91.1808 0.9771 0.9771 1.3701 1.3701 4.7426 4.7426 5.1177 5.1177 5.2285 5.2285 5.6765 5.6765 7.7823 7.7823 8.1193 8.1193 8.8226 8.8226 10.9365 10.9365 12.1577 12.1577 k = 0.5000 0.2887 0.3132 ( 5222 PWs) bands (ev): -91.4888 -91.4888 -91.4882 -91.4882 -91.1869 -91.1869 -91.1839 -91.1839 -91.1808 -91.1808 0.9442 0.9442 1.3191 1.3191 4.8458 4.8458 5.0982 5.0982 5.1786 5.1786 5.7822 5.7822 7.8760 7.8760 8.0859 8.0859 8.8204 8.8204 10.9674 10.9674 12.1085 12.1085 k = 0.5000 0.2887 0.2989 ( 5234 PWs) bands (ev): -91.4888 -91.4888 -91.4882 -91.4882 -91.1869 -91.1869 -91.1839 -91.1839 -91.1808 -91.1808 0.9126 0.9126 1.2702 1.2702 4.9485 4.9485 5.0794 5.0794 5.1252 5.1252 5.8943 5.8943 7.9699 7.9699 8.0541 8.0541 8.8161 8.8161 10.9972 10.9972 12.0533 12.0533 k = 0.5000 0.2887 0.2847 ( 5224 PWs) bands (ev): -91.4888 -91.4888 -91.4882 -91.4882 -91.1869 -91.1869 -91.1839 -91.1839 -91.1808 -91.1808 0.8824 0.8824 1.2234 1.2234 5.0353 5.0353 5.0685 5.0685 5.0801 5.0801 6.0089 6.0089 8.0166 8.0166 8.0715 8.0715 8.8105 8.8105 11.0256 11.0256 11.9920 11.9920 k = 0.5000 0.2887 0.2705 ( 5240 PWs) bands (ev): -91.4888 -91.4888 -91.4882 -91.4882 -91.1869 -91.1869 -91.1839 -91.1839 -91.1808 -91.1808 0.8536 0.8536 1.1787 1.1787 5.0045 5.0045 5.0500 5.0500 5.1616 5.1616 6.1243 6.1243 7.9878 7.9878 8.1664 8.1664 8.8043 8.8043 11.0522 11.0522 11.9244 11.9244 k = 0.5000 0.2887 0.2562 ( 5248 PWs) bands (ev): -91.4888 -91.4888 -91.4882 -91.4882 -91.1869 -91.1869 -91.1839 -91.1839 -91.1809 -91.1809 0.8262 0.8262 1.1361 1.1361 4.9535 4.9535 5.0331 5.0331 5.2637 5.2637 6.2393 6.2393 7.9581 7.9581 8.2639 8.2639 8.7983 8.7983 11.0765 11.0765 11.8506 11.8506 k = 0.5000 0.2887 0.2420 ( 5238 PWs) bands (ev): -91.4888 -91.4888 -91.4882 -91.4882 -91.1868 -91.1868 -91.1838 -91.1838 -91.1808 -91.1808 0.8002 0.8002 1.0956 1.0956 4.9026 4.9026 5.0180 5.0180 5.3659 5.3659 6.3532 6.3532 7.9294 7.9294 8.3620 8.3620 8.7932 8.7932 11.0982 11.0982 11.7708 11.7708 k = 0.5000 0.2887 0.2278 ( 5238 PWs) bands (ev): -91.4888 -91.4888 -91.4882 -91.4882 -91.1868 -91.1868 -91.1838 -91.1838 -91.1808 -91.1808 0.7756 0.7756 1.0573 1.0573 4.8535 4.8535 5.0041 5.0041 5.4670 5.4670 6.4652 6.4652 7.9019 7.9019 8.4602 8.4602 8.7898 8.7898 11.1168 11.1168 11.6855 11.6855 k = 0.5000 0.2887 0.2135 ( 5232 PWs) bands (ev): -91.4888 -91.4888 -91.4882 -91.4882 -91.1868 -91.1868 -91.1838 -91.1838 -91.1808 -91.1808 0.7525 0.7525 1.0212 1.0212 4.8067 4.8067 4.9911 4.9911 5.5666 5.5666 6.5746 6.5746 7.8756 7.8756 8.5582 8.5582 8.7890 8.7890 11.1321 11.1321 11.5951 11.5951 k = 0.5000 0.2887 0.1993 ( 5220 PWs) bands (ev): -91.4889 -91.4889 -91.4882 -91.4882 -91.1868 -91.1868 -91.1838 -91.1838 -91.1808 -91.1808 0.7309 0.7309 0.9874 0.9874 4.7623 4.7623 4.9791 4.9791 5.6642 5.6642 6.6807 6.6807 7.8508 7.8508 8.6553 8.6553 8.7918 8.7918 11.1435 11.1435 11.5002 11.5002 k = 0.5000 0.2887 0.1851 ( 5222 PWs) bands (ev): -91.4889 -91.4889 -91.4883 -91.4883 -91.1868 -91.1868 -91.1838 -91.1838 -91.1809 -91.1809 0.7107 0.7107 0.9557 0.9557 4.7206 4.7206 4.9680 4.9680 5.7593 5.7593 6.7826 6.7826 7.8274 7.8274 8.7497 8.7497 8.8003 8.8003 11.1510 11.1510 11.4014 11.4014 k = 0.5000 0.2887 0.1708 ( 5222 PWs) bands (ev): -91.4889 -91.4889 -91.4883 -91.4883 -91.1868 -91.1868 -91.1838 -91.1838 -91.1809 -91.1809 0.6920 0.6920 0.9263 0.9263 4.6817 4.6817 4.9577 4.9577 5.8513 5.8513 6.8795 6.8795 7.8056 7.8056 8.8048 8.8048 8.8516 8.8516 11.1544 11.1544 11.2994 11.2994 k = 0.5000 0.2887 0.1566 ( 5218 PWs) bands (ev): -91.4889 -91.4889 -91.4883 -91.4883 -91.1868 -91.1868 -91.1838 -91.1838 -91.1808 -91.1808 0.6747 0.6747 0.8991 0.8991 4.6456 4.6456 4.9483 4.9483 5.9397 5.9397 6.9705 6.9705 7.7853 7.7853 8.8240 8.8240 8.9421 8.9421 11.1536 11.1536 11.1951 11.1951 k = 0.5000 0.2887 0.1423 ( 5218 PWs) bands (ev): -91.4889 -91.4889 -91.4883 -91.4883 -91.1868 -91.1868 -91.1838 -91.1838 -91.1808 -91.1808 0.6590 0.6590 0.8743 0.8743 4.6125 4.6125 4.9398 4.9398 6.0237 6.0237 7.0548 7.0548 7.7666 7.7666 8.8476 8.8476 9.0316 9.0316 11.0886 11.0886 11.1495 11.1495 k = 0.5000 0.2887 0.1281 ( 5218 PWs) bands (ev): -91.4889 -91.4889 -91.4883 -91.4883 -91.1868 -91.1868 -91.1838 -91.1838 -91.1809 -91.1809 0.6447 0.6447 0.8518 0.8518 4.5823 4.5823 4.9321 4.9321 6.1029 6.1029 7.1317 7.1317 7.7496 7.7496 8.8774 8.8774 9.1177 9.1177 10.9819 10.9819 11.1416 11.1416 k = 0.5000 0.2887 0.1139 ( 5224 PWs) bands (ev): -91.4889 -91.4889 -91.4883 -91.4883 -91.1868 -91.1868 -91.1838 -91.1838 -91.1809 -91.1809 0.6320 0.6320 0.8315 0.8315 4.5552 4.5552 4.9252 4.9252 6.1764 6.1764 7.2005 7.2005 7.7343 7.7343 8.9137 8.9137 9.1993 9.1993 10.8755 10.8755 11.1311 11.1311 k = 0.5000 0.2887 0.0996 ( 5218 PWs) bands (ev): -91.4889 -91.4889 -91.4883 -91.4883 -91.1867 -91.1867 -91.1838 -91.1838 -91.1808 -91.1808 0.6207 0.6207 0.8137 0.8137 4.5312 4.5312 4.9191 4.9191 6.2435 6.2435 7.2607 7.2607 7.7207 7.7207 8.9560 8.9560 9.2755 9.2755 10.7708 10.7708 11.1185 11.1185 k = 0.5000 0.2887 0.0854 ( 5210 PWs) bands (ev): -91.4889 -91.4889 -91.4883 -91.4883 -91.1867 -91.1867 -91.1838 -91.1838 -91.1808 -91.1808 0.6110 0.6110 0.7981 0.7981 4.5103 4.5103 4.9139 4.9139 6.3036 6.3036 7.3123 7.3123 7.7089 7.7089 9.0033 9.0033 9.3449 9.3449 10.6694 10.6694 11.1048 11.1048 k = 0.5000 0.2887 0.0712 ( 5214 PWs) bands (ev): -91.4889 -91.4889 -91.4883 -91.4883 -91.1867 -91.1867 -91.1838 -91.1838 -91.1808 -91.1808 0.6027 0.6027 0.7850 0.7850 4.4925 4.4925 4.9095 4.9095 6.3558 6.3558 7.3551 7.3551 7.6988 7.6988 9.0538 9.0538 9.4066 9.4066 10.5734 10.5734 11.0910 11.0910 k = 0.5000 0.2887 0.0569 ( 5210 PWs) bands (ev): -91.4889 -91.4889 -91.4883 -91.4883 -91.1867 -91.1867 -91.1838 -91.1838 -91.1808 -91.1808 0.5959 0.5959 0.7742 0.7742 4.4780 4.4780 4.9058 4.9058 6.3997 6.3997 7.3894 7.3894 7.6906 7.6906 9.1048 9.1048 9.4593 9.4593 10.4855 10.4855 11.0781 11.0781 k = 0.5000 0.2887 0.0427 ( 5210 PWs) bands (ev): -91.4889 -91.4889 -91.4883 -91.4883 -91.1867 -91.1867 -91.1838 -91.1838 -91.1808 -91.1808 0.5907 0.5907 0.7658 0.7658 4.4667 4.4667 4.9030 4.9030 6.4345 6.4345 7.4156 7.4156 7.6842 7.6842 9.1527 9.1527 9.5017 9.5017 10.4094 10.4094 11.0670 11.0670 k = 0.5000 0.2887 0.0285 ( 5214 PWs) bands (ev): -91.4889 -91.4889 -91.4883 -91.4883 -91.1867 -91.1867 -91.1838 -91.1838 -91.1809 -91.1809 0.5869 0.5869 0.7598 0.7598 4.4586 4.4586 4.9010 4.9010 6.4597 6.4597 7.4339 7.4339 7.6796 7.6796 9.1926 9.1926 9.5329 9.5329 10.3494 10.3494 11.0584 11.0584 k = 0.5000 0.2887 0.0142 ( 5214 PWs) bands (ev): -91.4889 -91.4889 -91.4883 -91.4883 -91.1867 -91.1867 -91.1838 -91.1838 -91.1809 -91.1809 0.5846 0.5846 0.7562 0.7562 4.4537 4.4537 4.8998 4.8998 6.4750 6.4750 7.4448 7.4448 7.6768 7.6768 9.2195 9.2195 9.5520 9.5520 10.3105 10.3105 11.0530 11.0530 k = 0.5000 0.2887-0.0000 ( 5202 PWs) bands (ev): -91.4889 -91.4889 -91.4883 -91.4883 -91.1867 -91.1867 -91.1838 -91.1838 -91.1809 -91.1809 0.5839 0.5839 0.7550 0.7550 4.4521 4.4521 4.8994 4.8994 6.4801 6.4801 7.4484 7.4484 7.6759 7.6759 9.2291 9.2291 9.5584 9.5584 10.2970 10.2970 11.0512 11.0512 k = 0.3333 0.5774-0.0000 ( 5214 PWs) bands (ev): -91.4886 -91.4886 -91.4886 -91.4886 -91.1853 -91.1853 -91.1853 -91.1853 -91.1809 -91.1809 0.9726 0.9726 1.0113 1.0113 2.4365 2.4365 7.0456 7.0456 7.1971 7.1971 7.2048 7.2048 7.3007 7.3007 7.3057 7.3057 10.8794 10.8794 10.9076 10.9076 12.4845 12.4845 k = 0.3333 0.5774 0.0142 ( 5238 PWs) bands (ev): -91.4886 -91.4886 -91.4886 -91.4886 -91.1853 -91.1853 -91.1853 -91.1853 -91.1809 -91.1809 0.9734 0.9734 1.0121 1.0121 2.4381 2.4381 7.0457 7.0457 7.1904 7.1904 7.1977 7.1977 7.3021 7.3021 7.3074 7.3074 10.8796 10.8796 10.9076 10.9076 12.4883 12.4883 k = 0.3333 0.5774 0.0285 ( 5238 PWs) bands (ev): -91.4886 -91.4886 -91.4886 -91.4886 -91.1853 -91.1853 -91.1853 -91.1853 -91.1809 -91.1809 0.9759 0.9759 1.0145 1.0145 2.4429 2.4429 7.0460 7.0460 7.1710 7.1710 7.1772 7.1772 7.3058 7.3058 7.3116 7.3116 10.8798 10.8798 10.9074 10.9074 12.5000 12.5000 k = 0.3333 0.5774 0.0427 ( 5238 PWs) bands (ev): -91.4886 -91.4886 -91.4886 -91.4886 -91.1853 -91.1853 -91.1853 -91.1853 -91.1809 -91.1809 0.9799 0.9799 1.0185 1.0185 2.4509 2.4509 7.0460 7.0460 7.1404 7.1404 7.1447 7.1447 7.3112 7.3112 7.3173 7.3173 10.8796 10.8796 10.9065 10.9065 12.5197 12.5197 k = 0.3333 0.5774 0.0569 ( 5232 PWs) bands (ev): -91.4886 -91.4886 -91.4886 -91.4886 -91.1853 -91.1853 -91.1853 -91.1853 -91.1809 -91.1809 0.9856 0.9856 1.0241 1.0241 2.4621 2.4621 7.0431 7.0431 7.1012 7.1012 7.1021 7.1021 7.3177 7.3177 7.3242 7.3242 10.8780 10.8780 10.9038 10.9038 12.5480 12.5480 k = 0.3333 0.5774 0.0712 ( 5244 PWs) bands (ev): -91.4886 -91.4886 -91.4886 -91.4886 -91.1853 -91.1853 -91.1853 -91.1853 -91.1809 -91.1809 0.9930 0.9930 1.0313 1.0313 2.4764 2.4764 7.0227 7.0227 7.0477 7.0477 7.0715 7.0715 7.3253 7.3253 7.3320 7.3320 10.8739 10.8739 10.8986 10.8986 12.5853 12.5853 k = 0.3333 0.5774 0.0854 ( 5241 PWs) bands (ev): -91.4886 -91.4886 -91.4886 -91.4886 -91.1853 -91.1853 -91.1853 -91.1853 -91.1809 -91.1809 1.0019 1.0019 1.0402 1.0402 2.4939 2.4939 6.9696 6.9696 6.9850 6.9850 7.0646 7.0646 7.3340 7.3340 7.3409 7.3409 10.8663 10.8663 10.8896 10.8896 12.6318 12.6318 k = 0.3333 0.5774 0.0996 ( 5229 PWs) bands (ev): -91.4886 -91.4886 -91.4886 -91.4886 -91.1853 -91.1853 -91.1853 -91.1853 -91.1809 -91.1809 1.0125 1.0125 1.0506 1.0506 2.5144 2.5144 6.9010 6.9010 6.9140 6.9140 7.0648 7.0648 7.3439 7.3439 7.3509 7.3509 10.8543 10.8543 10.8762 10.8762 12.6869 12.6869 k = 0.3333 0.5774 0.1139 ( 5232 PWs) bands (ev): -91.4886 -91.4886 -91.4886 -91.4886 -91.1853 -91.1853 -91.1853 -91.1853 -91.1809 -91.1809 1.0248 1.0248 1.0627 1.0627 2.5381 2.5381 6.8234 6.8234 6.8354 6.8354 7.0665 7.0665 7.3551 7.3551 7.3620 7.3620 10.8372 10.8372 10.8577 10.8577 12.7324 12.7324 k = 0.3333 0.5774 0.1281 ( 5226 PWs) bands (ev): -91.4886 -91.4886 -91.4886 -91.4886 -91.1853 -91.1853 -91.1853 -91.1853 -91.1809 -91.1809 1.0386 1.0386 1.0763 1.0763 2.5648 2.5648 6.7387 6.7387 6.7504 6.7504 7.0685 7.0685 7.3675 7.3675 7.3743 7.3743 10.8146 10.8146 10.8337 10.8337 12.6782 12.6782 k = 0.3333 0.5774 0.1423 ( 5232 PWs) bands (ev): -91.4886 -91.4886 -91.4886 -91.4886 -91.1853 -91.1853 -91.1853 -91.1853 -91.1809 -91.1809 1.0541 1.0541 1.0916 1.0916 2.5945 2.5945 6.6480 6.6480 6.6596 6.6596 7.0702 7.0702 7.3811 7.3811 7.3879 7.3879 10.7863 10.7863 10.8042 10.8042 12.6093 12.6093 k = 0.3333 0.5774 0.1566 ( 5220 PWs) bands (ev): -91.4886 -91.4886 -91.4886 -91.4886 -91.1853 -91.1853 -91.1853 -91.1853 -91.1809 -91.1809 1.0712 1.0712 1.1084 1.1084 2.6271 2.6271 6.5522 6.5522 6.5640 6.5640 7.0714 7.0714 7.3961 7.3961 7.4028 7.4028 10.7526 10.7526 10.7694 10.7694 12.5408 12.5408 k = 0.3333 0.5774 0.1708 ( 5220 PWs) bands (ev): -91.4886 -91.4886 -91.4886 -91.4886 -91.1853 -91.1853 -91.1853 -91.1853 -91.1809 -91.1809 1.0899 1.0899 1.1268 1.1268 2.6626 2.6626 6.4523 6.4523 6.4643 6.4643 7.0717 7.0717 7.4123 7.4123 7.4189 7.4189 10.7137 10.7137 10.7298 10.7298 12.4739 12.4739 k = 0.3333 0.5774 0.1851 ( 5220 PWs) bands (ev): -91.4886 -91.4886 -91.4886 -91.4886 -91.1853 -91.1853 -91.1853 -91.1853 -91.1809 -91.1809 1.1102 1.1102 1.1469 1.1469 2.7010 2.7010 6.3489 6.3489 6.3613 6.3613 7.0709 7.0709 7.4298 7.4298 7.4362 7.4362 10.6701 10.6701 10.6856 10.6856 12.4095 12.4095 k = 0.3333 0.5774 0.1993 ( 5214 PWs) bands (ev): -91.4885 -91.4885 -91.4885 -91.4885 -91.1853 -91.1853 -91.1853 -91.1853 -91.1809 -91.1809 1.1321 1.1321 1.1685 1.1685 2.7422 2.7422 6.2427 6.2427 6.2555 6.2555 7.0685 7.0685 7.4486 7.4486 7.4548 7.4548 10.6224 10.6224 10.6375 10.6375 12.3480 12.3480 k = 0.3333 0.5774 0.2135 ( 5220 PWs) bands (ev): -91.4885 -91.4885 -91.4885 -91.4885 -91.1853 -91.1853 -91.1853 -91.1853 -91.1809 -91.1809 1.1557 1.1557 1.1917 1.1917 2.7862 2.7862 6.1343 6.1343 6.1475 6.1475 7.0643 7.0643 7.4685 7.4685 7.4746 7.4746 10.5710 10.5710 10.5859 10.5859 12.2901 12.2901 k = 0.3333 0.5774 0.2278 ( 5214 PWs) bands (ev): -91.4885 -91.4885 -91.4885 -91.4885 -91.1853 -91.1853 -91.1853 -91.1853 -91.1808 -91.1808 1.1808 1.1808 1.2164 1.2164 2.8327 2.8328 6.0241 6.0241 6.0379 6.0379 7.0580 7.0580 7.4897 7.4897 7.4956 7.4956 10.5165 10.5165 10.5314 10.5314 12.2361 12.2361 k = 0.3333 0.5774 0.2420 ( 5205 PWs) bands (ev): -91.4885 -91.4885 -91.4885 -91.4885 -91.1853 -91.1853 -91.1853 -91.1853 -91.1808 -91.1808 1.2075 1.2075 1.2427 1.2427 2.8819 2.8819 5.9126 5.9126 5.9270 5.9270 7.0492 7.0492 7.5121 7.5121 7.5178 7.5178 10.4594 10.4594 10.4745 10.4745 12.1865 12.1865 k = 0.3333 0.5774 0.2562 ( 5205 PWs) bands (ev): -91.4885 -91.4885 -91.4885 -91.4885 -91.1853 -91.1853 -91.1853 -91.1853 -91.1808 -91.1808 1.2358 1.2358 1.2706 1.2706 2.9336 2.9336 5.8003 5.8003 5.8153 5.8153 7.0377 7.0377 7.5356 7.5356 7.5411 7.5411 10.4002 10.4002 10.4156 10.4156 12.1418 12.1418 k = 0.3333 0.5774 0.2705 ( 5211 PWs) bands (ev): -91.4885 -91.4885 -91.4885 -91.4885 -91.1854 -91.1854 -91.1854 -91.1854 -91.1808 -91.1808 1.2657 1.2657 1.3000 1.3000 2.9878 2.9878 5.6876 5.6876 5.7032 5.7032 7.0232 7.0232 7.5602 7.5602 7.5656 7.5656 10.3393 10.3393 10.3551 10.3551 12.1024 12.1024 k = 0.3333 0.5774 0.2847 ( 5214 PWs) bands (ev): -91.4885 -91.4885 -91.4885 -91.4885 -91.1854 -91.1854 -91.1854 -91.1854 -91.1808 -91.1808 1.2972 1.2972 1.3309 1.3309 3.0443 3.0443 5.5746 5.5746 5.5910 5.5910 7.0053 7.0053 7.5859 7.5859 7.5911 7.5911 10.2770 10.2770 10.2933 10.2933 12.0684 12.0684 k = 0.3333 0.5774 0.2989 ( 5214 PWs) bands (ev): -91.4885 -91.4885 -91.4885 -91.4885 -91.1854 -91.1854 -91.1854 -91.1854 -91.1808 -91.1808 1.3302 1.3302 1.3634 1.3634 3.1030 3.1030 5.4617 5.4617 5.4789 5.4789 6.9840 6.9840 7.6127 7.6127 7.6177 7.6177 10.2138 10.2138 10.2308 10.2308 12.0402 12.0402 k = 0.3333 0.5774 0.3132 ( 5214 PWs) bands (ev): -91.4885 -91.4885 -91.4885 -91.4885 -91.1854 -91.1854 -91.1854 -91.1854 -91.1808 -91.1808 1.3647 1.3647 1.3974 1.3974 3.1640 3.1640 5.3492 5.3492 5.3672 5.3672 6.9589 6.9589 7.6405 7.6405 7.6454 7.6454 10.1499 10.1499 10.1676 10.1676 12.0179 12.0179 k = 0.3333 0.5774 0.3274 ( 5214 PWs) bands (ev): -91.4885 -91.4885 -91.4885 -91.4885 -91.1854 -91.1854 -91.1854 -91.1854 -91.1808 -91.1808 1.4008 1.4008 1.4328 1.4328 3.2270 3.2270 5.2373 5.2373 5.2561 5.2561 6.9299 6.9299 7.6692 7.6692 7.6740 7.6740 10.0857 10.0857 10.1041 10.1041 12.0017 12.0017 k = 0.3333 0.5774 0.3416 ( 5214 PWs) bands (ev): -91.4885 -91.4885 -91.4885 -91.4885 -91.1854 -91.1854 -91.1854 -91.1854 -91.1808 -91.1808 1.4383 1.4383 1.4697 1.4697 3.2921 3.2921 5.1262 5.1262 5.1459 5.1459 6.8969 6.8969 7.6989 7.6989 7.7035 7.7035 10.0213 10.0213 10.0404 10.0404 11.9916 11.9916 k = 0.3333 0.5774 0.3559 ( 5223 PWs) bands (ev): -91.4884 -91.4884 -91.4884 -91.4884 -91.1854 -91.1854 -91.1854 -91.1854 -91.1808 -91.1808 1.4773 1.4773 1.5079 1.5079 3.3590 3.3590 5.0161 5.0161 5.0368 5.0368 6.8600 6.8600 7.7295 7.7295 7.7340 7.7340 9.9569 9.9569 9.9769 9.9769 11.9874 11.9874 k = 0.3333 0.5774 0.3701 ( 5232 PWs) bands (ev): -91.4884 -91.4884 -91.4884 -91.4884 -91.1854 -91.1854 -91.1854 -91.1854 -91.1808 -91.1808 1.5177 1.5177 1.5476 1.5476 3.4277 3.4277 4.9072 4.9072 4.9288 4.9288 6.8190 6.8190 7.7608 7.7608 7.7653 7.7653 9.8928 9.8928 9.9137 9.9137 11.9891 11.9891 k = 0.3333 0.5774 0.3843 ( 5226 PWs) bands (ev): -91.4884 -91.4884 -91.4884 -91.4884 -91.1854 -91.1854 -91.1854 -91.1854 -91.1808 -91.1808 1.5596 1.5596 1.5886 1.5886 3.4980 3.4980 4.7997 4.7997 4.8223 4.8223 6.7740 6.7740 7.7930 7.7930 7.7974 7.7974 9.8292 9.8292 9.8510 9.8510 11.9964 11.9964 k = 0.3333 0.5774 0.3986 ( 5226 PWs) bands (ev): -91.4884 -91.4884 -91.4884 -91.4884 -91.1854 -91.1854 -91.1854 -91.1854 -91.1808 -91.1808 1.6027 1.6027 1.6309 1.6309 3.5698 3.5698 4.6937 4.6937 4.7173 4.7173 6.7252 6.7252 7.8259 7.8259 7.8303 7.8303 9.7661 9.7661 9.7889 9.7889 12.0089 12.0089 k = 0.3333 0.5774 0.4128 ( 5220 PWs) bands (ev): -91.4884 -91.4884 -91.4884 -91.4884 -91.1854 -91.1854 -91.1854 -91.1854 -91.1808 -91.1808 1.6471 1.6471 1.6744 1.6744 3.6430 3.6430 4.5894 4.5894 4.6141 4.6141 6.6728 6.6728 7.8594 7.8594 7.8639 7.8639 9.7038 9.7038 9.7276 9.7276 12.0263 12.0263 k = 0.3333 0.5774 0.4270 ( 5214 PWs) bands (ev): -91.4884 -91.4884 -91.4884 -91.4884 -91.1855 -91.1855 -91.1855 -91.1855 -91.1808 -91.1808 1.6927 1.6927 1.7190 1.7190 3.7174 3.7174 4.4870 4.4870 4.5128 4.5128 6.6169 6.6169 7.8934 7.8934 7.8981 7.8981 9.6424 9.6424 9.6672 9.6672 12.0481 12.0481 k = 0.3333 0.5774 0.4413 ( 5214 PWs) bands (ev): -91.4884 -91.4884 -91.4884 -91.4884 -91.1855 -91.1855 -91.1855 -91.1855 -91.1808 -91.1808 1.7394 1.7394 1.7647 1.7647 3.7928 3.7928 4.3866 4.3866 4.4135 4.4135 6.5578 6.5578 7.9280 7.9280 7.9328 7.9328 9.5819 9.5819 9.6079 9.6079 12.0736 12.0736 k = 0.3333 0.5774 0.4555 ( 5214 PWs) bands (ev): -91.4884 -91.4884 -91.4884 -91.4884 -91.1855 -91.1855 -91.1855 -91.1855 -91.1808 -91.1808 1.7871 1.7871 1.8112 1.8112 3.8689 3.8689 4.2885 4.2885 4.3166 4.3166 6.4958 6.4958 7.9629 7.9629 7.9680 7.9680 9.5226 9.5226 9.5497 9.5497 12.1022 12.1022 k = 0.3333 0.5774 0.4698 ( 5220 PWs) bands (ev): -91.4884 -91.4884 -91.4884 -91.4884 -91.1855 -91.1855 -91.1855 -91.1855 -91.1808 -91.1808 1.8356 1.8356 1.8585 1.8585 3.9454 3.9454 4.1932 4.1932 4.2221 4.2221 6.4314 6.4314 7.9981 7.9981 8.0035 8.0035 9.4646 9.4646 9.4928 9.4928 12.1334 12.1334 k = 0.3333 0.5774 0.4840 ( 5220 PWs) bands (ev): -91.4884 -91.4884 -91.4884 -91.4884 -91.1855 -91.1855 -91.1855 -91.1855 -91.1808 -91.1808 1.8848 1.8848 1.9064 1.9064 4.0202 4.0202 4.1026 4.1026 4.1304 4.1304 6.3649 6.3649 8.0333 8.0333 8.0393 8.0393 9.4080 9.4080 9.4375 9.4375 12.1663 12.1663 k = 0.3333 0.5774 0.4982 ( 5211 PWs) bands (ev): -91.4884 -91.4884 -91.4884 -91.4884 -91.1855 -91.1855 -91.1855 -91.1855 -91.1808 -91.1808 1.9344 1.9344 1.9546 1.9546 4.0053 4.0053 4.0417 4.0417 4.1047 4.1047 6.2967 6.2967 8.0686 8.0686 8.0751 8.0751 9.3530 9.3530 9.3838 9.3838 12.2002 12.2002 k = 0.3333 0.5774 0.5125 ( 5199 PWs) bands (ev): -91.4884 -91.4884 -91.4884 -91.4884 -91.1855 -91.1855 -91.1855 -91.1855 -91.1808 -91.1808 1.9842 1.9842 2.0029 2.0029 3.9203 3.9203 3.9564 3.9564 4.1798 4.1798 6.2274 6.2274 8.1036 8.1036 8.1109 8.1109 9.2997 9.2997 9.3320 9.3320 12.2343 12.2343 k = 0.3333 0.5774 0.5267 ( 5205 PWs) bands (ev): -91.4883 -91.4883 -91.4883 -91.4883 -91.1855 -91.1855 -91.1855 -91.1855 -91.1808 -91.1808 2.0337 2.0337 2.0507 2.0507 3.8375 3.8375 3.8748 3.8748 4.2556 4.2556 6.1577 6.1577 8.1381 8.1381 8.1462 8.1462 9.2485 9.2485 9.2824 9.2824 12.2680 12.2680 k = 0.3333 0.5774 0.5409 ( 5208 PWs) bands (ev): -91.4883 -91.4883 -91.4883 -91.4883 -91.1855 -91.1855 -91.1855 -91.1855 -91.1808 -91.1808 2.0824 2.0824 2.0978 2.0978 3.7586 3.7586 3.7976 3.7976 4.3303 4.3303 6.0883 6.0883 8.1717 8.1717 8.1810 8.1810 9.1997 9.1997 9.2351 9.2351 12.3004 12.3004 k = 0.3333 0.5774 0.5552 ( 5205 PWs) bands (ev): -91.4883 -91.4883 -91.4883 -91.4883 -91.1855 -91.1855 -91.1855 -91.1855 -91.1808 -91.1808 2.1298 2.1298 2.1433 2.1433 3.6845 3.6845 3.7253 3.7253 4.4029 4.4029 6.0201 6.0201 8.2041 8.2041 8.2147 8.2147 9.1535 9.1535 9.1908 9.1908 12.3308 12.3308 k = 0.3333 0.5774 0.5694 ( 5205 PWs) bands (ev): -91.4883 -91.4883 -91.4883 -91.4883 -91.1855 -91.1855 -91.1855 -91.1855 -91.1808 -91.1808 2.1750 2.1750 2.1866 2.1866 3.6160 3.6160 3.6589 3.6589 4.4724 4.4724 5.9543 5.9543 8.2348 8.2348 8.2468 8.2468 9.1106 9.1106 9.1498 9.1498 12.3586 12.3586 k = 0.3333 0.5774 0.5836 ( 5205 PWs) bands (ev): -91.4883 -91.4883 -91.4883 -91.4883 -91.1855 -91.1855 -91.1855 -91.1855 -91.1808 -91.1808 2.2171 2.2171 2.2267 2.2267 3.5543 3.5543 3.5991 3.5991 4.5373 4.5373 5.8922 5.8922 8.2631 8.2631 8.2767 8.2767 9.0716 9.0716 9.1128 9.1128 12.3832 12.3832 k = 0.3333 0.5774 0.5979 ( 5205 PWs) bands (ev): -91.4883 -91.4883 -91.4883 -91.4883 -91.1855 -91.1855 -91.1855 -91.1855 -91.1808 -91.1808 2.2548 2.2548 2.2623 2.2623 3.5005 3.5005 3.5474 3.5474 4.5958 4.5958 5.8359 5.8359 8.2882 8.2882 8.3035 8.3035 9.0373 9.0373 9.0806 9.0806 12.4041 12.4041 k = 0.3333 0.5774 0.6121 ( 5205 PWs) bands (ev): -91.4883 -91.4883 -91.4883 -91.4883 -91.1855 -91.1855 -91.1855 -91.1855 -91.1808 -91.1808 2.2865 2.2865 2.2923 2.2923 3.4562 3.4562 3.5049 3.5049 4.6458 4.6458 5.7875 5.7875 8.3092 8.3092 8.3263 8.3263 9.0087 9.0087 9.0540 9.0540 12.4208 12.4208 k = 0.3333 0.5774 0.6263 ( 5205 PWs) bands (ev): -91.4883 -91.4883 -91.4883 -91.4883 -91.1855 -91.1855 -91.1855 -91.1855 -91.1808 -91.1808 2.3108 2.3108 2.3150 2.3150 3.4229 3.4229 3.4732 3.4732 4.6845 4.6845 5.7499 5.7499 8.3252 8.3252 8.3438 8.3438 8.9871 8.9871 9.0340 9.0340 12.4330 12.4330 k = 0.3333 0.5774 0.6406 ( 5193 PWs) bands (ev): -91.4883 -91.4883 -91.4883 -91.4883 -91.1855 -91.1855 -91.1855 -91.1855 -91.1808 -91.1808 2.3261 2.3261 2.3293 2.3293 3.4022 3.4022 3.4535 3.4535 4.7093 4.7093 5.7258 5.7258 8.3353 8.3353 8.3549 8.3549 8.9736 8.9736 9.0216 9.0216 12.4405 12.4405 k = 0.3333 0.5774 0.6548 ( 5196 PWs) bands (ev): -91.4883 -91.4883 -91.4883 -91.4883 -91.1855 -91.1855 -91.1855 -91.1855 -91.1808 -91.1808 2.3313 2.3313 2.3342 2.3342 3.3952 3.3952 3.4468 3.4468 4.7178 4.7178 5.7175 5.7175 8.3387 8.3387 8.3587 8.3587 8.9689 8.9689 9.0174 9.0174 12.4429 12.4429 Writing output data file ZrBe5.save init_run : 0.23s CPU 0.37s WALL ( 1 calls) electrons : 141.30s CPU 143.47s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 141.29s CPU 143.47s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.01s CPU 0.02s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 365 calls) cegterg : 124.38s CPU 125.95s WALL ( 570 calls) Called by sum_band: Called by *egterg: h_psi : 91.36s CPU 92.42s WALL ( 9554 calls) s_psi : 1.68s CPU 1.58s WALL ( 9554 calls) g_psi : 0.20s CPU 0.23s WALL ( 8619 calls) cdiaghg : 34.90s CPU 35.53s WALL ( 8984 calls) cegterg:over : 3.84s CPU 3.86s WALL ( 8619 calls) cegterg:upda : 3.75s CPU 3.87s WALL ( 8619 calls) cegterg:last : 1.90s CPU 1.95s WALL ( 1467 calls) cdiaghg:chol : 1.85s CPU 1.99s WALL ( 8984 calls) cdiaghg:inve : 0.85s CPU 0.92s WALL ( 8984 calls) cdiaghg:para : 2.05s CPU 2.05s WALL ( 17968 calls) Called by h_psi: h_psi:vloc : 85.86s CPU 86.91s WALL ( 9554 calls) h_psi:vnl : 5.33s CPU 5.30s WALL ( 9554 calls) add_vuspsi : 2.15s CPU 2.05s WALL ( 9554 calls) General routines calbec : 3.16s CPU 3.22s WALL ( 9554 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 79.02s CPU 80.07s WALL ( 647340 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.16s CPU 0.24s WALL ( 730 calls) Parallel routines fft_scatter : 23.18s CPU 23.99s WALL ( 647363 calls) PWSCF : 2m33.62s CPU 2m45.82s WALL This run was terminated on: 14:27: 2 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=