Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:19:35 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: ./FeB2.save/ file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 20 11 3 450 187 32 Max 21 12 5 455 200 38 Sum 745 421 139 16293 6961 1233 bravais-lattice index = 14 lattice parameter (alat) = 5.7542 a.u. unit-cell volume = 164.4601 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 14.00 number of Kohn-Sham states= 22 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 325.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.754216 celldm(2)= 1.000000 celldm(3)= 0.996716 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 0.996716 ) 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 1.003295 ) PseudoPot. # 1 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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 Fe 8.00 55.84500 Fe( 1.00) B 3.00 10.81100 B( 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= 493 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0020284 k( 2) = ( 0.0083333 0.0048113 -0.0000000), wk = 0.0020284 k( 3) = ( 0.0166667 0.0096225 -0.0000000), wk = 0.0020284 k( 4) = ( 0.0250000 0.0144338 -0.0000000), wk = 0.0020284 k( 5) = ( 0.0333333 0.0192450 -0.0000000), wk = 0.0020284 k( 6) = ( 0.0416667 0.0240563 -0.0000000), wk = 0.0020284 k( 7) = ( 0.0500000 0.0288675 -0.0000000), wk = 0.0020284 k( 8) = ( 0.0583333 0.0336788 -0.0000000), wk = 0.0020284 k( 9) = ( 0.0666667 0.0384900 -0.0000000), wk = 0.0020284 k( 10) = ( 0.0750000 0.0433013 -0.0000000), wk = 0.0020284 k( 11) = ( 0.0833333 0.0481125 -0.0000000), wk = 0.0020284 k( 12) = ( 0.0916667 0.0529238 -0.0000000), wk = 0.0020284 k( 13) = ( 0.1000000 0.0577350 -0.0000000), wk = 0.0020284 k( 14) = ( 0.1083333 0.0625463 -0.0000000), wk = 0.0020284 k( 15) = ( 0.1166667 0.0673575 -0.0000000), wk = 0.0020284 k( 16) = ( 0.1250000 0.0721688 -0.0000000), wk = 0.0020284 k( 17) = ( 0.1333333 0.0769800 -0.0000000), wk = 0.0020284 k( 18) = ( 0.1416667 0.0817913 -0.0000000), wk = 0.0020284 k( 19) = ( 0.1500000 0.0866025 -0.0000000), wk = 0.0020284 k( 20) = ( 0.1583333 0.0914138 -0.0000000), wk = 0.0020284 k( 21) = ( 0.1666667 0.0962250 -0.0000000), wk = 0.0020284 k( 22) = ( 0.1750000 0.1010363 -0.0000000), wk = 0.0020284 k( 23) = ( 0.1833333 0.1058475 -0.0000000), wk = 0.0020284 k( 24) = ( 0.1916667 0.1106588 -0.0000000), wk = 0.0020284 k( 25) = ( 0.2000000 0.1154701 -0.0000000), wk = 0.0020284 k( 26) = ( 0.2083333 0.1202813 -0.0000000), wk = 0.0020284 k( 27) = ( 0.2166667 0.1250926 -0.0000000), wk = 0.0020284 k( 28) = ( 0.2250000 0.1299038 -0.0000000), wk = 0.0020284 k( 29) = ( 0.2333333 0.1347151 -0.0000000), wk = 0.0020284 k( 30) = ( 0.2416667 0.1395263 -0.0000000), wk = 0.0020284 k( 31) = ( 0.2500000 0.1443376 -0.0000000), wk = 0.0020284 k( 32) = ( 0.2583333 0.1491488 -0.0000000), wk = 0.0020284 k( 33) = ( 0.2666667 0.1539601 -0.0000000), wk = 0.0020284 k( 34) = ( 0.2750000 0.1587713 -0.0000000), wk = 0.0020284 k( 35) = ( 0.2833333 0.1635826 -0.0000000), wk = 0.0020284 k( 36) = ( 0.2916667 0.1683938 -0.0000000), wk = 0.0020284 k( 37) = ( 0.3000000 0.1732051 -0.0000000), wk = 0.0020284 k( 38) = ( 0.3083333 0.1780163 -0.0000000), wk = 0.0020284 k( 39) = ( 0.3166667 0.1828276 -0.0000000), wk = 0.0020284 k( 40) = ( 0.3250000 0.1876388 -0.0000000), wk = 0.0020284 k( 41) = ( 0.3333333 0.1924501 -0.0000000), wk = 0.0020284 k( 42) = ( 0.3416667 0.1972613 -0.0000000), wk = 0.0020284 k( 43) = ( 0.3500000 0.2020726 -0.0000000), wk = 0.0020284 k( 44) = ( 0.3583333 0.2068838 -0.0000000), wk = 0.0020284 k( 45) = ( 0.3666667 0.2116951 -0.0000000), wk = 0.0020284 k( 46) = ( 0.3750000 0.2165064 -0.0000000), wk = 0.0020284 k( 47) = ( 0.3833333 0.2213176 -0.0000000), wk = 0.0020284 k( 48) = ( 0.3916667 0.2261289 -0.0000000), wk = 0.0020284 k( 49) = ( 0.4000000 0.2309401 -0.0000000), wk = 0.0020284 k( 50) = ( 0.4083333 0.2357514 -0.0000000), wk = 0.0020284 k( 51) = ( 0.4166667 0.2405626 -0.0000000), wk = 0.0020284 k( 52) = ( 0.4250000 0.2453739 -0.0000000), wk = 0.0020284 k( 53) = ( 0.4333333 0.2501851 -0.0000000), wk = 0.0020284 k( 54) = ( 0.4416667 0.2549964 -0.0000000), wk = 0.0020284 k( 55) = ( 0.4500000 0.2598076 -0.0000000), wk = 0.0020284 k( 56) = ( 0.4583333 0.2646189 -0.0000000), wk = 0.0020284 k( 57) = ( 0.4666667 0.2694301 -0.0000000), wk = 0.0020284 k( 58) = ( 0.4750000 0.2742414 -0.0000000), wk = 0.0020284 k( 59) = ( 0.4833333 0.2790526 -0.0000000), wk = 0.0020284 k( 60) = ( 0.4916667 0.2838639 -0.0000000), wk = 0.0020284 k( 61) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0020284 k( 62) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0020284 k( 63) = ( 0.4952381 0.2969230 -0.0000000), wk = 0.0020284 k( 64) = ( 0.4904762 0.3051709 -0.0000000), wk = 0.0020284 k( 65) = ( 0.4857143 0.3134187 -0.0000000), wk = 0.0020284 k( 66) = ( 0.4809524 0.3216666 -0.0000000), wk = 0.0020284 k( 67) = ( 0.4761905 0.3299144 -0.0000000), wk = 0.0020284 k( 68) = ( 0.4714286 0.3381623 -0.0000000), wk = 0.0020284 k( 69) = ( 0.4666667 0.3464102 -0.0000000), wk = 0.0020284 k( 70) = ( 0.4619048 0.3546580 -0.0000000), wk = 0.0020284 k( 71) = ( 0.4571429 0.3629059 -0.0000000), wk = 0.0020284 k( 72) = ( 0.4523810 0.3711537 -0.0000000), wk = 0.0020284 k( 73) = ( 0.4476191 0.3794016 -0.0000000), wk = 0.0020284 k( 74) = ( 0.4428571 0.3876495 -0.0000000), wk = 0.0020284 k( 75) = ( 0.4380952 0.3958973 -0.0000000), wk = 0.0020284 k( 76) = ( 0.4333333 0.4041452 -0.0000000), wk = 0.0020284 k( 77) = ( 0.4285714 0.4123930 -0.0000000), wk = 0.0020284 k( 78) = ( 0.4238095 0.4206409 -0.0000000), wk = 0.0020284 k( 79) = ( 0.4190476 0.4288888 -0.0000000), wk = 0.0020284 k( 80) = ( 0.4142857 0.4371366 -0.0000000), wk = 0.0020284 k( 81) = ( 0.4095238 0.4453845 -0.0000000), wk = 0.0020284 k( 82) = ( 0.4047619 0.4536324 -0.0000000), wk = 0.0020284 k( 83) = ( 0.4000000 0.4618802 -0.0000000), wk = 0.0020284 k( 84) = ( 0.3952381 0.4701281 -0.0000000), wk = 0.0020284 k( 85) = ( 0.3904762 0.4783759 -0.0000000), wk = 0.0020284 k( 86) = ( 0.3857143 0.4866238 -0.0000000), wk = 0.0020284 k( 87) = ( 0.3809524 0.4948717 -0.0000000), wk = 0.0020284 k( 88) = ( 0.3761905 0.5031195 -0.0000000), wk = 0.0020284 k( 89) = ( 0.3714286 0.5113674 -0.0000000), wk = 0.0020284 k( 90) = ( 0.3666667 0.5196152 -0.0000000), wk = 0.0020284 k( 91) = ( 0.3619048 0.5278631 -0.0000000), wk = 0.0020284 k( 92) = ( 0.3571429 0.5361110 -0.0000000), wk = 0.0020284 k( 93) = ( 0.3523810 0.5443588 -0.0000000), wk = 0.0020284 k( 94) = ( 0.3476190 0.5526067 -0.0000000), wk = 0.0020284 k( 95) = ( 0.3428571 0.5608545 -0.0000000), wk = 0.0020284 k( 96) = ( 0.3380952 0.5691024 -0.0000000), wk = 0.0020284 k( 97) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0020284 k( 98) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0020284 k( 99) = ( 0.3285024 0.5689829 -0.0000000), wk = 0.0020284 k( 100) = ( 0.3236715 0.5606155 -0.0000000), wk = 0.0020284 k( 101) = ( 0.3188406 0.5522481 -0.0000000), wk = 0.0020284 k( 102) = ( 0.3140097 0.5438807 -0.0000000), wk = 0.0020284 k( 103) = ( 0.3091787 0.5355133 -0.0000000), wk = 0.0020284 k( 104) = ( 0.3043478 0.5271459 -0.0000000), wk = 0.0020284 k( 105) = ( 0.2995169 0.5187785 -0.0000000), wk = 0.0020284 k( 106) = ( 0.2946860 0.5104111 -0.0000000), wk = 0.0020284 k( 107) = ( 0.2898551 0.5020437 -0.0000000), wk = 0.0020284 k( 108) = ( 0.2850241 0.4936763 -0.0000000), wk = 0.0020284 k( 109) = ( 0.2801932 0.4853089 -0.0000000), wk = 0.0020284 k( 110) = ( 0.2753623 0.4769415 -0.0000000), wk = 0.0020284 k( 111) = ( 0.2705314 0.4685741 -0.0000000), wk = 0.0020284 k( 112) = ( 0.2657005 0.4602067 -0.0000000), wk = 0.0020284 k( 113) = ( 0.2608696 0.4518393 -0.0000000), wk = 0.0020284 k( 114) = ( 0.2560386 0.4434720 -0.0000000), wk = 0.0020284 k( 115) = ( 0.2512077 0.4351046 -0.0000000), wk = 0.0020284 k( 116) = ( 0.2463768 0.4267372 -0.0000000), wk = 0.0020284 k( 117) = ( 0.2415459 0.4183698 -0.0000000), wk = 0.0020284 k( 118) = ( 0.2367150 0.4100024 -0.0000000), wk = 0.0020284 k( 119) = ( 0.2318841 0.4016350 -0.0000000), wk = 0.0020284 k( 120) = ( 0.2270531 0.3932676 -0.0000000), wk = 0.0020284 k( 121) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0020284 k( 122) = ( 0.2173913 0.3765328 -0.0000000), wk = 0.0020284 k( 123) = ( 0.2125604 0.3681654 -0.0000000), wk = 0.0020284 k( 124) = ( 0.2077295 0.3597980 -0.0000000), wk = 0.0020284 k( 125) = ( 0.2028986 0.3514306 -0.0000000), wk = 0.0020284 k( 126) = ( 0.1980676 0.3430632 -0.0000000), wk = 0.0020284 k( 127) = ( 0.1932367 0.3346958 -0.0000000), wk = 0.0020284 k( 128) = ( 0.1884058 0.3263284 -0.0000000), wk = 0.0020284 k( 129) = ( 0.1835749 0.3179610 -0.0000000), wk = 0.0020284 k( 130) = ( 0.1787440 0.3095936 -0.0000000), wk = 0.0020284 k( 131) = ( 0.1739130 0.3012262 -0.0000000), wk = 0.0020284 k( 132) = ( 0.1690821 0.2928588 -0.0000000), wk = 0.0020284 k( 133) = ( 0.1642512 0.2844914 -0.0000000), wk = 0.0020284 k( 134) = ( 0.1594203 0.2761240 -0.0000000), wk = 0.0020284 k( 135) = ( 0.1545894 0.2677566 -0.0000000), wk = 0.0020284 k( 136) = ( 0.1497584 0.2593892 -0.0000000), wk = 0.0020284 k( 137) = ( 0.1449275 0.2510219 -0.0000000), wk = 0.0020284 k( 138) = ( 0.1400966 0.2426545 -0.0000000), wk = 0.0020284 k( 139) = ( 0.1352657 0.2342871 -0.0000000), wk = 0.0020284 k( 140) = ( 0.1304348 0.2259197 -0.0000000), wk = 0.0020284 k( 141) = ( 0.1256039 0.2175523 -0.0000000), wk = 0.0020284 k( 142) = ( 0.1207730 0.2091849 -0.0000000), wk = 0.0020284 k( 143) = ( 0.1159420 0.2008175 -0.0000000), wk = 0.0020284 k( 144) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0020284 k( 145) = ( 0.1062802 0.1840827 -0.0000000), wk = 0.0020284 k( 146) = ( 0.1014493 0.1757153 -0.0000000), wk = 0.0020284 k( 147) = ( 0.0966184 0.1673479 -0.0000000), wk = 0.0020284 k( 148) = ( 0.0917874 0.1589805 -0.0000000), wk = 0.0020284 k( 149) = ( 0.0869565 0.1506131 -0.0000000), wk = 0.0020284 k( 150) = ( 0.0821256 0.1422457 -0.0000000), wk = 0.0020284 k( 151) = ( 0.0772947 0.1338783 -0.0000000), wk = 0.0020284 k( 152) = ( 0.0724638 0.1255109 -0.0000000), wk = 0.0020284 k( 153) = ( 0.0676328 0.1171435 -0.0000000), wk = 0.0020284 k( 154) = ( 0.0628019 0.1087761 -0.0000000), wk = 0.0020284 k( 155) = ( 0.0579710 0.1004087 -0.0000000), wk = 0.0020284 k( 156) = ( 0.0531401 0.0920414 -0.0000000), wk = 0.0020284 k( 157) = ( 0.0483092 0.0836740 -0.0000000), wk = 0.0020284 k( 158) = ( 0.0434783 0.0753066 -0.0000000), wk = 0.0020284 k( 159) = ( 0.0386473 0.0669392 -0.0000000), wk = 0.0020284 k( 160) = ( 0.0338164 0.0585718 -0.0000000), wk = 0.0020284 k( 161) = ( 0.0289855 0.0502044 -0.0000000), wk = 0.0020284 k( 162) = ( 0.0241546 0.0418370 -0.0000000), wk = 0.0020284 k( 163) = ( 0.0193237 0.0334696 -0.0000000), wk = 0.0020284 k( 164) = ( 0.0144928 0.0251022 -0.0000000), wk = 0.0020284 k( 165) = ( 0.0096618 0.0167348 -0.0000000), wk = 0.0020284 k( 166) = ( 0.0048309 0.0083674 -0.0000000), wk = 0.0020284 k( 167) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0020284 k( 168) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0020284 k( 169) = ( 0.0000000 0.0000000 0.0096471), wk = 0.0020284 k( 170) = ( 0.0000000 0.0000000 0.0192941), wk = 0.0020284 k( 171) = ( 0.0000000 0.0000000 0.0289412), wk = 0.0020284 k( 172) = ( 0.0000000 0.0000000 0.0385883), wk = 0.0020284 k( 173) = ( 0.0000000 0.0000000 0.0482353), wk = 0.0020284 k( 174) = ( 0.0000000 0.0000000 0.0578824), wk = 0.0020284 k( 175) = ( 0.0000000 0.0000000 0.0675295), wk = 0.0020284 k( 176) = ( 0.0000000 0.0000000 0.0771765), wk = 0.0020284 k( 177) = ( 0.0000000 0.0000000 0.0868236), wk = 0.0020284 k( 178) = ( 0.0000000 0.0000000 0.0964707), wk = 0.0020284 k( 179) = ( 0.0000000 0.0000000 0.1061177), wk = 0.0020284 k( 180) = ( 0.0000000 0.0000000 0.1157648), wk = 0.0020284 k( 181) = ( 0.0000000 0.0000000 0.1254119), wk = 0.0020284 k( 182) = ( 0.0000000 0.0000000 0.1350589), wk = 0.0020284 k( 183) = ( 0.0000000 0.0000000 0.1447060), wk = 0.0020284 k( 184) = ( 0.0000000 0.0000000 0.1543531), wk = 0.0020284 k( 185) = ( 0.0000000 0.0000000 0.1640001), wk = 0.0020284 k( 186) = ( 0.0000000 0.0000000 0.1736472), wk = 0.0020284 k( 187) = ( 0.0000000 0.0000000 0.1832943), wk = 0.0020284 k( 188) = ( 0.0000000 0.0000000 0.1929413), wk = 0.0020284 k( 189) = ( 0.0000000 0.0000000 0.2025884), wk = 0.0020284 k( 190) = ( 0.0000000 0.0000000 0.2122355), wk = 0.0020284 k( 191) = ( 0.0000000 0.0000000 0.2218825), wk = 0.0020284 k( 192) = ( 0.0000000 0.0000000 0.2315296), wk = 0.0020284 k( 193) = ( 0.0000000 0.0000000 0.2411767), wk = 0.0020284 k( 194) = ( 0.0000000 0.0000000 0.2508237), wk = 0.0020284 k( 195) = ( 0.0000000 0.0000000 0.2604708), wk = 0.0020284 k( 196) = ( 0.0000000 0.0000000 0.2701179), wk = 0.0020284 k( 197) = ( 0.0000000 0.0000000 0.2797649), wk = 0.0020284 k( 198) = ( 0.0000000 0.0000000 0.2894120), wk = 0.0020284 k( 199) = ( 0.0000000 0.0000000 0.2990591), wk = 0.0020284 k( 200) = ( 0.0000000 0.0000000 0.3087061), wk = 0.0020284 k( 201) = ( 0.0000000 0.0000000 0.3183532), wk = 0.0020284 k( 202) = ( 0.0000000 0.0000000 0.3280003), wk = 0.0020284 k( 203) = ( 0.0000000 0.0000000 0.3376473), wk = 0.0020284 k( 204) = ( 0.0000000 0.0000000 0.3472944), wk = 0.0020284 k( 205) = ( 0.0000000 0.0000000 0.3569415), wk = 0.0020284 k( 206) = ( 0.0000000 0.0000000 0.3665885), wk = 0.0020284 k( 207) = ( 0.0000000 0.0000000 0.3762356), wk = 0.0020284 k( 208) = ( 0.0000000 0.0000000 0.3858826), wk = 0.0020284 k( 209) = ( 0.0000000 0.0000000 0.3955297), wk = 0.0020284 k( 210) = ( 0.0000000 0.0000000 0.4051768), wk = 0.0020284 k( 211) = ( 0.0000000 0.0000000 0.4148239), wk = 0.0020284 k( 212) = ( 0.0000000 0.0000000 0.4244709), wk = 0.0020284 k( 213) = ( 0.0000000 0.0000000 0.4341180), wk = 0.0020284 k( 214) = ( 0.0000000 0.0000000 0.4437650), wk = 0.0020284 k( 215) = ( 0.0000000 0.0000000 0.4534121), wk = 0.0020284 k( 216) = ( 0.0000000 0.0000000 0.4630592), wk = 0.0020284 k( 217) = ( 0.0000000 0.0000000 0.4727063), wk = 0.0020284 k( 218) = ( 0.0000000 0.0000000 0.4823533), wk = 0.0020284 k( 219) = ( 0.0000000 0.0000000 0.4920004), wk = 0.0020284 k( 220) = ( 0.0000000 0.0000000 0.5016474), wk = 0.0020284 k( 221) = ( 0.0000000 0.0000000 0.5016474), wk = 0.0020284 k( 222) = ( 0.0083333 0.0048113 0.5016474), wk = 0.0020284 k( 223) = ( 0.0166667 0.0096225 0.5016474), wk = 0.0020284 k( 224) = ( 0.0250000 0.0144338 0.5016474), wk = 0.0020284 k( 225) = ( 0.0333333 0.0192450 0.5016474), wk = 0.0020284 k( 226) = ( 0.0416667 0.0240563 0.5016474), wk = 0.0020284 k( 227) = ( 0.0500000 0.0288675 0.5016474), wk = 0.0020284 k( 228) = ( 0.0583333 0.0336788 0.5016474), wk = 0.0020284 k( 229) = ( 0.0666667 0.0384900 0.5016474), wk = 0.0020284 k( 230) = ( 0.0750000 0.0433013 0.5016474), wk = 0.0020284 k( 231) = ( 0.0833333 0.0481125 0.5016474), wk = 0.0020284 k( 232) = ( 0.0916667 0.0529238 0.5016474), wk = 0.0020284 k( 233) = ( 0.1000000 0.0577350 0.5016474), wk = 0.0020284 k( 234) = ( 0.1083333 0.0625463 0.5016474), wk = 0.0020284 k( 235) = ( 0.1166667 0.0673575 0.5016474), wk = 0.0020284 k( 236) = ( 0.1250000 0.0721688 0.5016474), wk = 0.0020284 k( 237) = ( 0.1333333 0.0769800 0.5016474), wk = 0.0020284 k( 238) = ( 0.1416667 0.0817913 0.5016474), wk = 0.0020284 k( 239) = ( 0.1500000 0.0866025 0.5016474), wk = 0.0020284 k( 240) = ( 0.1583333 0.0914138 0.5016474), wk = 0.0020284 k( 241) = ( 0.1666667 0.0962250 0.5016474), wk = 0.0020284 k( 242) = ( 0.1750000 0.1010363 0.5016474), wk = 0.0020284 k( 243) = ( 0.1833333 0.1058475 0.5016474), wk = 0.0020284 k( 244) = ( 0.1916667 0.1106588 0.5016474), wk = 0.0020284 k( 245) = ( 0.2000000 0.1154701 0.5016474), wk = 0.0020284 k( 246) = ( 0.2083333 0.1202813 0.5016474), wk = 0.0020284 k( 247) = ( 0.2166667 0.1250926 0.5016474), wk = 0.0020284 k( 248) = ( 0.2250000 0.1299038 0.5016474), wk = 0.0020284 k( 249) = ( 0.2333333 0.1347151 0.5016474), wk = 0.0020284 k( 250) = ( 0.2416667 0.1395263 0.5016474), wk = 0.0020284 k( 251) = ( 0.2500000 0.1443376 0.5016474), wk = 0.0020284 k( 252) = ( 0.2583333 0.1491488 0.5016474), wk = 0.0020284 k( 253) = ( 0.2666667 0.1539601 0.5016474), wk = 0.0020284 k( 254) = ( 0.2750000 0.1587713 0.5016474), wk = 0.0020284 k( 255) = ( 0.2833333 0.1635826 0.5016474), wk = 0.0020284 k( 256) = ( 0.2916667 0.1683938 0.5016474), wk = 0.0020284 k( 257) = ( 0.3000000 0.1732051 0.5016474), wk = 0.0020284 k( 258) = ( 0.3083333 0.1780163 0.5016474), wk = 0.0020284 k( 259) = ( 0.3166667 0.1828276 0.5016474), wk = 0.0020284 k( 260) = ( 0.3250000 0.1876388 0.5016474), wk = 0.0020284 k( 261) = ( 0.3333333 0.1924501 0.5016474), wk = 0.0020284 k( 262) = ( 0.3416667 0.1972613 0.5016474), wk = 0.0020284 k( 263) = ( 0.3500000 0.2020726 0.5016474), wk = 0.0020284 k( 264) = ( 0.3583333 0.2068838 0.5016474), wk = 0.0020284 k( 265) = ( 0.3666667 0.2116951 0.5016474), wk = 0.0020284 k( 266) = ( 0.3750000 0.2165064 0.5016474), wk = 0.0020284 k( 267) = ( 0.3833333 0.2213176 0.5016474), wk = 0.0020284 k( 268) = ( 0.3916667 0.2261289 0.5016474), wk = 0.0020284 k( 269) = ( 0.4000000 0.2309401 0.5016474), wk = 0.0020284 k( 270) = ( 0.4083333 0.2357514 0.5016474), wk = 0.0020284 k( 271) = ( 0.4166667 0.2405626 0.5016474), wk = 0.0020284 k( 272) = ( 0.4250000 0.2453739 0.5016474), wk = 0.0020284 k( 273) = ( 0.4333333 0.2501851 0.5016474), wk = 0.0020284 k( 274) = ( 0.4416667 0.2549964 0.5016474), wk = 0.0020284 k( 275) = ( 0.4500000 0.2598076 0.5016474), wk = 0.0020284 k( 276) = ( 0.4583333 0.2646189 0.5016474), wk = 0.0020284 k( 277) = ( 0.4666667 0.2694301 0.5016474), wk = 0.0020284 k( 278) = ( 0.4750000 0.2742414 0.5016474), wk = 0.0020284 k( 279) = ( 0.4833333 0.2790526 0.5016474), wk = 0.0020284 k( 280) = ( 0.4916667 0.2838639 0.5016474), wk = 0.0020284 k( 281) = ( 0.5000000 0.2886751 0.5016474), wk = 0.0020284 k( 282) = ( 0.5000000 0.2886751 0.5016474), wk = 0.0020284 k( 283) = ( 0.4952381 0.2969230 0.5016474), wk = 0.0020284 k( 284) = ( 0.4904762 0.3051709 0.5016474), wk = 0.0020284 k( 285) = ( 0.4857143 0.3134187 0.5016474), wk = 0.0020284 k( 286) = ( 0.4809524 0.3216666 0.5016474), wk = 0.0020284 k( 287) = ( 0.4761905 0.3299144 0.5016474), wk = 0.0020284 k( 288) = ( 0.4714286 0.3381623 0.5016474), wk = 0.0020284 k( 289) = ( 0.4666667 0.3464102 0.5016474), wk = 0.0020284 k( 290) = ( 0.4619048 0.3546580 0.5016474), wk = 0.0020284 k( 291) = ( 0.4571429 0.3629059 0.5016474), wk = 0.0020284 k( 292) = ( 0.4523810 0.3711537 0.5016474), wk = 0.0020284 k( 293) = ( 0.4476191 0.3794016 0.5016474), wk = 0.0020284 k( 294) = ( 0.4428571 0.3876495 0.5016474), wk = 0.0020284 k( 295) = ( 0.4380952 0.3958973 0.5016474), wk = 0.0020284 k( 296) = ( 0.4333333 0.4041452 0.5016474), wk = 0.0020284 k( 297) = ( 0.4285714 0.4123930 0.5016474), wk = 0.0020284 k( 298) = ( 0.4238095 0.4206409 0.5016474), wk = 0.0020284 k( 299) = ( 0.4190476 0.4288888 0.5016474), wk = 0.0020284 k( 300) = ( 0.4142857 0.4371366 0.5016474), wk = 0.0020284 k( 301) = ( 0.4095238 0.4453845 0.5016474), wk = 0.0020284 k( 302) = ( 0.4047619 0.4536324 0.5016474), wk = 0.0020284 k( 303) = ( 0.4000000 0.4618802 0.5016474), wk = 0.0020284 k( 304) = ( 0.3952381 0.4701281 0.5016474), wk = 0.0020284 k( 305) = ( 0.3904762 0.4783759 0.5016474), wk = 0.0020284 k( 306) = ( 0.3857143 0.4866238 0.5016474), wk = 0.0020284 k( 307) = ( 0.3809524 0.4948717 0.5016474), wk = 0.0020284 k( 308) = ( 0.3761905 0.5031195 0.5016474), wk = 0.0020284 k( 309) = ( 0.3714286 0.5113674 0.5016474), wk = 0.0020284 k( 310) = ( 0.3666667 0.5196152 0.5016474), wk = 0.0020284 k( 311) = ( 0.3619048 0.5278631 0.5016474), wk = 0.0020284 k( 312) = ( 0.3571429 0.5361110 0.5016474), wk = 0.0020284 k( 313) = ( 0.3523810 0.5443588 0.5016474), wk = 0.0020284 k( 314) = ( 0.3476190 0.5526067 0.5016474), wk = 0.0020284 k( 315) = ( 0.3428571 0.5608545 0.5016474), wk = 0.0020284 k( 316) = ( 0.3380952 0.5691024 0.5016474), wk = 0.0020284 k( 317) = ( 0.3333333 0.5773503 0.5016474), wk = 0.0020284 k( 318) = ( 0.3333333 0.5773503 0.5016474), wk = 0.0020284 k( 319) = ( 0.3285024 0.5689829 0.5016474), wk = 0.0020284 k( 320) = ( 0.3236715 0.5606155 0.5016474), wk = 0.0020284 k( 321) = ( 0.3188406 0.5522481 0.5016474), wk = 0.0020284 k( 322) = ( 0.3140097 0.5438807 0.5016474), wk = 0.0020284 k( 323) = ( 0.3091787 0.5355133 0.5016474), wk = 0.0020284 k( 324) = ( 0.3043478 0.5271459 0.5016474), wk = 0.0020284 k( 325) = ( 0.2995169 0.5187785 0.5016474), wk = 0.0020284 k( 326) = ( 0.2946860 0.5104111 0.5016474), wk = 0.0020284 k( 327) = ( 0.2898551 0.5020437 0.5016474), wk = 0.0020284 k( 328) = ( 0.2850241 0.4936763 0.5016474), wk = 0.0020284 k( 329) = ( 0.2801932 0.4853089 0.5016474), wk = 0.0020284 k( 330) = ( 0.2753623 0.4769415 0.5016474), wk = 0.0020284 k( 331) = ( 0.2705314 0.4685741 0.5016474), wk = 0.0020284 k( 332) = ( 0.2657005 0.4602067 0.5016474), wk = 0.0020284 k( 333) = ( 0.2608696 0.4518393 0.5016474), wk = 0.0020284 k( 334) = ( 0.2560386 0.4434720 0.5016474), wk = 0.0020284 k( 335) = ( 0.2512077 0.4351046 0.5016474), wk = 0.0020284 k( 336) = ( 0.2463768 0.4267372 0.5016474), wk = 0.0020284 k( 337) = ( 0.2415459 0.4183698 0.5016474), wk = 0.0020284 k( 338) = ( 0.2367150 0.4100024 0.5016474), wk = 0.0020284 k( 339) = ( 0.2318841 0.4016350 0.5016474), wk = 0.0020284 k( 340) = ( 0.2270531 0.3932676 0.5016474), wk = 0.0020284 k( 341) = ( 0.2222222 0.3849002 0.5016474), wk = 0.0020284 k( 342) = ( 0.2173913 0.3765328 0.5016474), wk = 0.0020284 k( 343) = ( 0.2125604 0.3681654 0.5016474), wk = 0.0020284 k( 344) = ( 0.2077295 0.3597980 0.5016474), wk = 0.0020284 k( 345) = ( 0.2028986 0.3514306 0.5016474), wk = 0.0020284 k( 346) = ( 0.1980676 0.3430632 0.5016474), wk = 0.0020284 k( 347) = ( 0.1932367 0.3346958 0.5016474), wk = 0.0020284 k( 348) = ( 0.1884058 0.3263284 0.5016474), wk = 0.0020284 k( 349) = ( 0.1835749 0.3179610 0.5016474), wk = 0.0020284 k( 350) = ( 0.1787440 0.3095936 0.5016474), wk = 0.0020284 k( 351) = ( 0.1739130 0.3012262 0.5016474), wk = 0.0020284 k( 352) = ( 0.1690821 0.2928588 0.5016474), wk = 0.0020284 k( 353) = ( 0.1642512 0.2844914 0.5016474), wk = 0.0020284 k( 354) = ( 0.1594203 0.2761240 0.5016474), wk = 0.0020284 k( 355) = ( 0.1545894 0.2677566 0.5016474), wk = 0.0020284 k( 356) = ( 0.1497584 0.2593892 0.5016474), wk = 0.0020284 k( 357) = ( 0.1449275 0.2510219 0.5016474), wk = 0.0020284 k( 358) = ( 0.1400966 0.2426545 0.5016474), wk = 0.0020284 k( 359) = ( 0.1352657 0.2342871 0.5016474), wk = 0.0020284 k( 360) = ( 0.1304348 0.2259197 0.5016474), wk = 0.0020284 k( 361) = ( 0.1256039 0.2175523 0.5016474), wk = 0.0020284 k( 362) = ( 0.1207730 0.2091849 0.5016474), wk = 0.0020284 k( 363) = ( 0.1159420 0.2008175 0.5016474), wk = 0.0020284 k( 364) = ( 0.1111111 0.1924501 0.5016474), wk = 0.0020284 k( 365) = ( 0.1062802 0.1840827 0.5016474), wk = 0.0020284 k( 366) = ( 0.1014493 0.1757153 0.5016474), wk = 0.0020284 k( 367) = ( 0.0966184 0.1673479 0.5016474), wk = 0.0020284 k( 368) = ( 0.0917874 0.1589805 0.5016474), wk = 0.0020284 k( 369) = ( 0.0869565 0.1506131 0.5016474), wk = 0.0020284 k( 370) = ( 0.0821256 0.1422457 0.5016474), wk = 0.0020284 k( 371) = ( 0.0772947 0.1338783 0.5016474), wk = 0.0020284 k( 372) = ( 0.0724638 0.1255109 0.5016474), wk = 0.0020284 k( 373) = ( 0.0676328 0.1171435 0.5016474), wk = 0.0020284 k( 374) = ( 0.0628019 0.1087761 0.5016474), wk = 0.0020284 k( 375) = ( 0.0579710 0.1004087 0.5016474), wk = 0.0020284 k( 376) = ( 0.0531401 0.0920414 0.5016474), wk = 0.0020284 k( 377) = ( 0.0483092 0.0836740 0.5016474), wk = 0.0020284 k( 378) = ( 0.0434783 0.0753066 0.5016474), wk = 0.0020284 k( 379) = ( 0.0386473 0.0669392 0.5016474), wk = 0.0020284 k( 380) = ( 0.0338164 0.0585718 0.5016474), wk = 0.0020284 k( 381) = ( 0.0289855 0.0502044 0.5016474), wk = 0.0020284 k( 382) = ( 0.0241546 0.0418370 0.5016474), wk = 0.0020284 k( 383) = ( 0.0193237 0.0334696 0.5016474), wk = 0.0020284 k( 384) = ( 0.0144928 0.0251022 0.5016474), wk = 0.0020284 k( 385) = ( 0.0096618 0.0167348 0.5016474), wk = 0.0020284 k( 386) = ( 0.0048309 0.0083674 0.5016474), wk = 0.0020284 k( 387) = ( 0.0000000 0.0000000 0.5016474), wk = 0.0020284 k( 388) = ( 0.5000000 0.2886751 0.5016474), wk = 0.0020284 k( 389) = ( 0.5000000 0.2886751 0.4920004), wk = 0.0020284 k( 390) = ( 0.5000000 0.2886751 0.4823533), wk = 0.0020284 k( 391) = ( 0.5000000 0.2886751 0.4727063), wk = 0.0020284 k( 392) = ( 0.5000000 0.2886751 0.4630592), wk = 0.0020284 k( 393) = ( 0.5000000 0.2886751 0.4534121), wk = 0.0020284 k( 394) = ( 0.5000000 0.2886751 0.4437650), wk = 0.0020284 k( 395) = ( 0.5000000 0.2886751 0.4341180), wk = 0.0020284 k( 396) = ( 0.5000000 0.2886751 0.4244709), wk = 0.0020284 k( 397) = ( 0.5000000 0.2886751 0.4148239), wk = 0.0020284 k( 398) = ( 0.5000000 0.2886751 0.4051768), wk = 0.0020284 k( 399) = ( 0.5000000 0.2886751 0.3955297), wk = 0.0020284 k( 400) = ( 0.5000000 0.2886751 0.3858826), wk = 0.0020284 k( 401) = ( 0.5000000 0.2886751 0.3762356), wk = 0.0020284 k( 402) = ( 0.5000000 0.2886751 0.3665885), wk = 0.0020284 k( 403) = ( 0.5000000 0.2886751 0.3569415), wk = 0.0020284 k( 404) = ( 0.5000000 0.2886751 0.3472944), wk = 0.0020284 k( 405) = ( 0.5000000 0.2886751 0.3376473), wk = 0.0020284 k( 406) = ( 0.5000000 0.2886751 0.3280003), wk = 0.0020284 k( 407) = ( 0.5000000 0.2886751 0.3183532), wk = 0.0020284 k( 408) = ( 0.5000000 0.2886751 0.3087061), wk = 0.0020284 k( 409) = ( 0.5000000 0.2886751 0.2990591), wk = 0.0020284 k( 410) = ( 0.5000000 0.2886751 0.2894120), wk = 0.0020284 k( 411) = ( 0.5000000 0.2886751 0.2797649), wk = 0.0020284 k( 412) = ( 0.5000000 0.2886751 0.2701179), wk = 0.0020284 k( 413) = ( 0.5000000 0.2886751 0.2604708), wk = 0.0020284 k( 414) = ( 0.5000000 0.2886751 0.2508237), wk = 0.0020284 k( 415) = ( 0.5000000 0.2886751 0.2411767), wk = 0.0020284 k( 416) = ( 0.5000000 0.2886751 0.2315296), wk = 0.0020284 k( 417) = ( 0.5000000 0.2886751 0.2218825), wk = 0.0020284 k( 418) = ( 0.5000000 0.2886751 0.2122355), wk = 0.0020284 k( 419) = ( 0.5000000 0.2886751 0.2025884), wk = 0.0020284 k( 420) = ( 0.5000000 0.2886751 0.1929413), wk = 0.0020284 k( 421) = ( 0.5000000 0.2886751 0.1832943), wk = 0.0020284 k( 422) = ( 0.5000000 0.2886751 0.1736472), wk = 0.0020284 k( 423) = ( 0.5000000 0.2886751 0.1640001), wk = 0.0020284 k( 424) = ( 0.5000000 0.2886751 0.1543531), wk = 0.0020284 k( 425) = ( 0.5000000 0.2886751 0.1447060), wk = 0.0020284 k( 426) = ( 0.5000000 0.2886751 0.1350589), wk = 0.0020284 k( 427) = ( 0.5000000 0.2886751 0.1254119), wk = 0.0020284 k( 428) = ( 0.5000000 0.2886751 0.1157648), wk = 0.0020284 k( 429) = ( 0.5000000 0.2886751 0.1061177), wk = 0.0020284 k( 430) = ( 0.5000000 0.2886751 0.0964707), wk = 0.0020284 k( 431) = ( 0.5000000 0.2886751 0.0868236), wk = 0.0020284 k( 432) = ( 0.5000000 0.2886751 0.0771765), wk = 0.0020284 k( 433) = ( 0.5000000 0.2886751 0.0675295), wk = 0.0020284 k( 434) = ( 0.5000000 0.2886751 0.0578824), wk = 0.0020284 k( 435) = ( 0.5000000 0.2886751 0.0482353), wk = 0.0020284 k( 436) = ( 0.5000000 0.2886751 0.0385883), wk = 0.0020284 k( 437) = ( 0.5000000 0.2886751 0.0289412), wk = 0.0020284 k( 438) = ( 0.5000000 0.2886751 0.0192941), wk = 0.0020284 k( 439) = ( 0.5000000 0.2886751 0.0096471), wk = 0.0020284 k( 440) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0020284 k( 441) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0020284 k( 442) = ( 0.3333333 0.5773503 0.0096471), wk = 0.0020284 k( 443) = ( 0.3333333 0.5773503 0.0192941), wk = 0.0020284 k( 444) = ( 0.3333333 0.5773503 0.0289412), wk = 0.0020284 k( 445) = ( 0.3333333 0.5773503 0.0385883), wk = 0.0020284 k( 446) = ( 0.3333333 0.5773503 0.0482353), wk = 0.0020284 k( 447) = ( 0.3333333 0.5773503 0.0578824), wk = 0.0020284 k( 448) = ( 0.3333333 0.5773503 0.0675295), wk = 0.0020284 k( 449) = ( 0.3333333 0.5773503 0.0771765), wk = 0.0020284 k( 450) = ( 0.3333333 0.5773503 0.0868236), wk = 0.0020284 k( 451) = ( 0.3333333 0.5773503 0.0964707), wk = 0.0020284 k( 452) = ( 0.3333333 0.5773503 0.1061177), wk = 0.0020284 k( 453) = ( 0.3333333 0.5773503 0.1157648), wk = 0.0020284 k( 454) = ( 0.3333333 0.5773503 0.1254119), wk = 0.0020284 k( 455) = ( 0.3333333 0.5773503 0.1350589), wk = 0.0020284 k( 456) = ( 0.3333333 0.5773503 0.1447060), wk = 0.0020284 k( 457) = ( 0.3333333 0.5773503 0.1543531), wk = 0.0020284 k( 458) = ( 0.3333333 0.5773503 0.1640001), wk = 0.0020284 k( 459) = ( 0.3333333 0.5773503 0.1736472), wk = 0.0020284 k( 460) = ( 0.3333333 0.5773503 0.1832943), wk = 0.0020284 k( 461) = ( 0.3333333 0.5773503 0.1929413), wk = 0.0020284 k( 462) = ( 0.3333333 0.5773503 0.2025884), wk = 0.0020284 k( 463) = ( 0.3333333 0.5773503 0.2122355), wk = 0.0020284 k( 464) = ( 0.3333333 0.5773503 0.2218825), wk = 0.0020284 k( 465) = ( 0.3333333 0.5773503 0.2315296), wk = 0.0020284 k( 466) = ( 0.3333333 0.5773503 0.2411767), wk = 0.0020284 k( 467) = ( 0.3333333 0.5773503 0.2508237), wk = 0.0020284 k( 468) = ( 0.3333333 0.5773503 0.2604708), wk = 0.0020284 k( 469) = ( 0.3333333 0.5773503 0.2701179), wk = 0.0020284 k( 470) = ( 0.3333333 0.5773503 0.2797649), wk = 0.0020284 k( 471) = ( 0.3333333 0.5773503 0.2894120), wk = 0.0020284 k( 472) = ( 0.3333333 0.5773503 0.2990591), wk = 0.0020284 k( 473) = ( 0.3333333 0.5773503 0.3087061), wk = 0.0020284 k( 474) = ( 0.3333333 0.5773503 0.3183532), wk = 0.0020284 k( 475) = ( 0.3333333 0.5773503 0.3280003), wk = 0.0020284 k( 476) = ( 0.3333333 0.5773503 0.3376473), wk = 0.0020284 k( 477) = ( 0.3333333 0.5773503 0.3472944), wk = 0.0020284 k( 478) = ( 0.3333333 0.5773503 0.3569415), wk = 0.0020284 k( 479) = ( 0.3333333 0.5773503 0.3665885), wk = 0.0020284 k( 480) = ( 0.3333333 0.5773503 0.3762356), wk = 0.0020284 k( 481) = ( 0.3333333 0.5773503 0.3858826), wk = 0.0020284 k( 482) = ( 0.3333333 0.5773503 0.3955297), wk = 0.0020284 k( 483) = ( 0.3333333 0.5773503 0.4051768), wk = 0.0020284 k( 484) = ( 0.3333333 0.5773503 0.4148239), wk = 0.0020284 k( 485) = ( 0.3333333 0.5773503 0.4244709), wk = 0.0020284 k( 486) = ( 0.3333333 0.5773503 0.4341180), wk = 0.0020284 k( 487) = ( 0.3333333 0.5773503 0.4437650), wk = 0.0020284 k( 488) = ( 0.3333333 0.5773503 0.4534121), wk = 0.0020284 k( 489) = ( 0.3333333 0.5773503 0.4630592), wk = 0.0020284 k( 490) = ( 0.3333333 0.5773503 0.4727063), wk = 0.0020284 k( 491) = ( 0.3333333 0.5773503 0.4823533), wk = 0.0020284 k( 492) = ( 0.3333333 0.5773503 0.4920004), wk = 0.0020284 k( 493) = ( 0.3333333 0.5773503 0.5016474), wk = 0.0020284 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0020284 k( 2) = ( 0.0083333 -0.0000000 -0.0000000), wk = 0.0020284 k( 3) = ( 0.0166667 -0.0000000 -0.0000000), wk = 0.0020284 k( 4) = ( 0.0250000 -0.0000000 -0.0000000), wk = 0.0020284 k( 5) = ( 0.0333333 -0.0000000 -0.0000000), wk = 0.0020284 k( 6) = ( 0.0416667 -0.0000000 -0.0000000), wk = 0.0020284 k( 7) = ( 0.0500000 -0.0000000 -0.0000000), wk = 0.0020284 k( 8) = ( 0.0583333 -0.0000000 -0.0000000), wk = 0.0020284 k( 9) = ( 0.0666667 -0.0000000 -0.0000000), wk = 0.0020284 k( 10) = ( 0.0750000 -0.0000000 -0.0000000), wk = 0.0020284 k( 11) = ( 0.0833333 -0.0000000 -0.0000000), wk = 0.0020284 k( 12) = ( 0.0916667 -0.0000000 0.0000000), wk = 0.0020284 k( 13) = ( 0.1000000 -0.0000000 -0.0000000), wk = 0.0020284 k( 14) = ( 0.1083333 -0.0000000 -0.0000000), wk = 0.0020284 k( 15) = ( 0.1166667 -0.0000000 -0.0000000), wk = 0.0020284 k( 16) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0020284 k( 17) = ( 0.1333333 -0.0000000 0.0000000), wk = 0.0020284 k( 18) = ( 0.1416667 -0.0000000 -0.0000000), wk = 0.0020284 k( 19) = ( 0.1500000 -0.0000000 -0.0000000), wk = 0.0020284 k( 20) = ( 0.1583333 -0.0000000 0.0000000), wk = 0.0020284 k( 21) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0020284 k( 22) = ( 0.1750000 -0.0000000 -0.0000000), wk = 0.0020284 k( 23) = ( 0.1833333 -0.0000000 -0.0000000), wk = 0.0020284 k( 24) = ( 0.1916667 -0.0000000 -0.0000000), wk = 0.0020284 k( 25) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0020284 k( 26) = ( 0.2083333 -0.0000000 -0.0000000), wk = 0.0020284 k( 27) = ( 0.2166667 -0.0000000 -0.0000000), wk = 0.0020284 k( 28) = ( 0.2250000 -0.0000000 -0.0000000), wk = 0.0020284 k( 29) = ( 0.2333333 -0.0000000 -0.0000000), wk = 0.0020284 k( 30) = ( 0.2416667 -0.0000000 -0.0000000), wk = 0.0020284 k( 31) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0020284 k( 32) = ( 0.2583333 -0.0000000 -0.0000000), wk = 0.0020284 k( 33) = ( 0.2666667 0.0000000 -0.0000000), wk = 0.0020284 k( 34) = ( 0.2750000 -0.0000000 0.0000000), wk = 0.0020284 k( 35) = ( 0.2833333 -0.0000000 0.0000000), wk = 0.0020284 k( 36) = ( 0.2916667 -0.0000000 0.0000000), wk = 0.0020284 k( 37) = ( 0.3000000 -0.0000000 -0.0000000), wk = 0.0020284 k( 38) = ( 0.3083333 -0.0000000 -0.0000000), wk = 0.0020284 k( 39) = ( 0.3166667 -0.0000000 0.0000000), wk = 0.0020284 k( 40) = ( 0.3250000 -0.0000000 0.0000000), wk = 0.0020284 k( 41) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0020284 k( 42) = ( 0.3416667 -0.0000000 -0.0000000), wk = 0.0020284 k( 43) = ( 0.3500000 -0.0000000 -0.0000000), wk = 0.0020284 k( 44) = ( 0.3583333 -0.0000000 0.0000000), wk = 0.0020284 k( 45) = ( 0.3666667 -0.0000000 -0.0000000), wk = 0.0020284 k( 46) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0020284 k( 47) = ( 0.3833333 -0.0000000 -0.0000000), wk = 0.0020284 k( 48) = ( 0.3916667 -0.0000000 -0.0000000), wk = 0.0020284 k( 49) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0020284 k( 50) = ( 0.4083333 -0.0000000 -0.0000000), wk = 0.0020284 k( 51) = ( 0.4166667 -0.0000000 -0.0000000), wk = 0.0020284 k( 52) = ( 0.4250000 -0.0000000 -0.0000000), wk = 0.0020284 k( 53) = ( 0.4333333 -0.0000000 0.0000000), wk = 0.0020284 k( 54) = ( 0.4416667 -0.0000000 -0.0000000), wk = 0.0020284 k( 55) = ( 0.4500000 -0.0000000 -0.0000000), wk = 0.0020284 k( 56) = ( 0.4583333 -0.0000000 -0.0000000), wk = 0.0020284 k( 57) = ( 0.4666667 -0.0000000 -0.0000000), wk = 0.0020284 k( 58) = ( 0.4750000 -0.0000000 0.0000000), wk = 0.0020284 k( 59) = ( 0.4833333 -0.0000000 -0.0000000), wk = 0.0020284 k( 60) = ( 0.4916667 -0.0000000 -0.0000000), wk = 0.0020284 k( 61) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0020284 k( 62) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0020284 k( 63) = ( 0.4952381 0.0095238 -0.0000000), wk = 0.0020284 k( 64) = ( 0.4904762 0.0190476 -0.0000000), wk = 0.0020284 k( 65) = ( 0.4857143 0.0285714 -0.0000000), wk = 0.0020284 k( 66) = ( 0.4809524 0.0380952 -0.0000000), wk = 0.0020284 k( 67) = ( 0.4761905 0.0476190 -0.0000000), wk = 0.0020284 k( 68) = ( 0.4714286 0.0571429 -0.0000000), wk = 0.0020284 k( 69) = ( 0.4666667 0.0666667 -0.0000000), wk = 0.0020284 k( 70) = ( 0.4619048 0.0761905 -0.0000000), wk = 0.0020284 k( 71) = ( 0.4571429 0.0857143 -0.0000000), wk = 0.0020284 k( 72) = ( 0.4523810 0.0952381 -0.0000000), wk = 0.0020284 k( 73) = ( 0.4476191 0.1047619 0.0000000), wk = 0.0020284 k( 74) = ( 0.4428571 0.1142857 -0.0000000), wk = 0.0020284 k( 75) = ( 0.4380952 0.1238095 -0.0000000), wk = 0.0020284 k( 76) = ( 0.4333333 0.1333333 -0.0000000), wk = 0.0020284 k( 77) = ( 0.4285714 0.1428571 0.0000000), wk = 0.0020284 k( 78) = ( 0.4238095 0.1523809 -0.0000000), wk = 0.0020284 k( 79) = ( 0.4190476 0.1619048 0.0000000), wk = 0.0020284 k( 80) = ( 0.4142857 0.1714286 0.0000000), wk = 0.0020284 k( 81) = ( 0.4095238 0.1809524 0.0000000), wk = 0.0020284 k( 82) = ( 0.4047619 0.1904762 -0.0000000), wk = 0.0020284 k( 83) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0020284 k( 84) = ( 0.3952381 0.2095238 -0.0000000), wk = 0.0020284 k( 85) = ( 0.3904762 0.2190476 -0.0000000), wk = 0.0020284 k( 86) = ( 0.3857143 0.2285714 -0.0000000), wk = 0.0020284 k( 87) = ( 0.3809524 0.2380952 0.0000000), wk = 0.0020284 k( 88) = ( 0.3761905 0.2476191 -0.0000000), wk = 0.0020284 k( 89) = ( 0.3714286 0.2571429 0.0000000), wk = 0.0020284 k( 90) = ( 0.3666667 0.2666667 0.0000000), wk = 0.0020284 k( 91) = ( 0.3619048 0.2761905 -0.0000000), wk = 0.0020284 k( 92) = ( 0.3571429 0.2857143 -0.0000000), wk = 0.0020284 k( 93) = ( 0.3523810 0.2952381 -0.0000000), wk = 0.0020284 k( 94) = ( 0.3476190 0.3047619 -0.0000000), wk = 0.0020284 k( 95) = ( 0.3428571 0.3142857 -0.0000000), wk = 0.0020284 k( 96) = ( 0.3380952 0.3238095 -0.0000000), wk = 0.0020284 k( 97) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0020284 k( 98) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0020284 k( 99) = ( 0.3285024 0.3285024 -0.0000000), wk = 0.0020284 k( 100) = ( 0.3236715 0.3236715 0.0000000), wk = 0.0020284 k( 101) = ( 0.3188406 0.3188406 -0.0000000), wk = 0.0020284 k( 102) = ( 0.3140097 0.3140097 -0.0000000), wk = 0.0020284 k( 103) = ( 0.3091787 0.3091787 0.0000000), wk = 0.0020284 k( 104) = ( 0.3043478 0.3043478 -0.0000000), wk = 0.0020284 k( 105) = ( 0.2995169 0.2995169 -0.0000000), wk = 0.0020284 k( 106) = ( 0.2946860 0.2946860 -0.0000000), wk = 0.0020284 k( 107) = ( 0.2898551 0.2898551 -0.0000000), wk = 0.0020284 k( 108) = ( 0.2850241 0.2850242 0.0000000), wk = 0.0020284 k( 109) = ( 0.2801932 0.2801932 -0.0000000), wk = 0.0020284 k( 110) = ( 0.2753623 0.2753623 0.0000000), wk = 0.0020284 k( 111) = ( 0.2705314 0.2705314 -0.0000000), wk = 0.0020284 k( 112) = ( 0.2657005 0.2657005 -0.0000000), wk = 0.0020284 k( 113) = ( 0.2608696 0.2608696 0.0000000), wk = 0.0020284 k( 114) = ( 0.2560386 0.2560386 0.0000000), wk = 0.0020284 k( 115) = ( 0.2512077 0.2512077 -0.0000000), wk = 0.0020284 k( 116) = ( 0.2463768 0.2463768 -0.0000000), wk = 0.0020284 k( 117) = ( 0.2415459 0.2415459 -0.0000000), wk = 0.0020284 k( 118) = ( 0.2367150 0.2367150 -0.0000000), wk = 0.0020284 k( 119) = ( 0.2318841 0.2318841 0.0000000), wk = 0.0020284 k( 120) = ( 0.2270531 0.2270531 0.0000000), wk = 0.0020284 k( 121) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0020284 k( 122) = ( 0.2173913 0.2173913 0.0000000), wk = 0.0020284 k( 123) = ( 0.2125604 0.2125604 0.0000000), wk = 0.0020284 k( 124) = ( 0.2077295 0.2077295 -0.0000000), wk = 0.0020284 k( 125) = ( 0.2028986 0.2028986 -0.0000000), wk = 0.0020284 k( 126) = ( 0.1980676 0.1980676 -0.0000000), wk = 0.0020284 k( 127) = ( 0.1932367 0.1932367 0.0000000), wk = 0.0020284 k( 128) = ( 0.1884058 0.1884058 -0.0000000), wk = 0.0020284 k( 129) = ( 0.1835749 0.1835749 0.0000000), wk = 0.0020284 k( 130) = ( 0.1787440 0.1787440 -0.0000000), wk = 0.0020284 k( 131) = ( 0.1739130 0.1739130 -0.0000000), wk = 0.0020284 k( 132) = ( 0.1690821 0.1690821 0.0000000), wk = 0.0020284 k( 133) = ( 0.1642512 0.1642512 -0.0000000), wk = 0.0020284 k( 134) = ( 0.1594203 0.1594203 -0.0000000), wk = 0.0020284 k( 135) = ( 0.1545894 0.1545894 0.0000000), wk = 0.0020284 k( 136) = ( 0.1497584 0.1497584 0.0000000), wk = 0.0020284 k( 137) = ( 0.1449275 0.1449275 -0.0000000), wk = 0.0020284 k( 138) = ( 0.1400966 0.1400966 -0.0000000), wk = 0.0020284 k( 139) = ( 0.1352657 0.1352657 -0.0000000), wk = 0.0020284 k( 140) = ( 0.1304348 0.1304348 0.0000000), wk = 0.0020284 k( 141) = ( 0.1256039 0.1256039 0.0000000), wk = 0.0020284 k( 142) = ( 0.1207730 0.1207729 -0.0000000), wk = 0.0020284 k( 143) = ( 0.1159420 0.1159420 0.0000000), wk = 0.0020284 k( 144) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0020284 k( 145) = ( 0.1062802 0.1062802 -0.0000000), wk = 0.0020284 k( 146) = ( 0.1014493 0.1014493 -0.0000000), wk = 0.0020284 k( 147) = ( 0.0966184 0.0966184 0.0000000), wk = 0.0020284 k( 148) = ( 0.0917874 0.0917874 0.0000000), wk = 0.0020284 k( 149) = ( 0.0869565 0.0869565 -0.0000000), wk = 0.0020284 k( 150) = ( 0.0821256 0.0821256 0.0000000), wk = 0.0020284 k( 151) = ( 0.0772947 0.0772947 -0.0000000), wk = 0.0020284 k( 152) = ( 0.0724638 0.0724638 -0.0000000), wk = 0.0020284 k( 153) = ( 0.0676328 0.0676328 -0.0000000), wk = 0.0020284 k( 154) = ( 0.0628019 0.0628019 0.0000000), wk = 0.0020284 k( 155) = ( 0.0579710 0.0579710 0.0000000), wk = 0.0020284 k( 156) = ( 0.0531401 0.0531401 0.0000000), wk = 0.0020284 k( 157) = ( 0.0483092 0.0483092 0.0000000), wk = 0.0020284 k( 158) = ( 0.0434783 0.0434783 -0.0000000), wk = 0.0020284 k( 159) = ( 0.0386473 0.0386473 0.0000000), wk = 0.0020284 k( 160) = ( 0.0338164 0.0338164 0.0000000), wk = 0.0020284 k( 161) = ( 0.0289855 0.0289855 0.0000000), wk = 0.0020284 k( 162) = ( 0.0241546 0.0241546 0.0000000), wk = 0.0020284 k( 163) = ( 0.0193237 0.0193237 0.0000000), wk = 0.0020284 k( 164) = ( 0.0144928 0.0144928 -0.0000000), wk = 0.0020284 k( 165) = ( 0.0096618 0.0096618 0.0000000), wk = 0.0020284 k( 166) = ( 0.0048309 0.0048309 0.0000000), wk = 0.0020284 k( 167) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0020284 k( 168) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0020284 k( 169) = ( 0.0000000 0.0000000 0.0096154), wk = 0.0020284 k( 170) = ( 0.0000000 0.0000000 0.0192308), wk = 0.0020284 k( 171) = ( 0.0000000 0.0000000 0.0288461), wk = 0.0020284 k( 172) = ( 0.0000000 0.0000000 0.0384615), wk = 0.0020284 k( 173) = ( 0.0000000 0.0000000 0.0480769), wk = 0.0020284 k( 174) = ( 0.0000000 0.0000000 0.0576923), wk = 0.0020284 k( 175) = ( 0.0000000 0.0000000 0.0673077), wk = 0.0020284 k( 176) = ( 0.0000000 0.0000000 0.0769231), wk = 0.0020284 k( 177) = ( 0.0000000 0.0000000 0.0865385), wk = 0.0020284 k( 178) = ( 0.0000000 0.0000000 0.0961538), wk = 0.0020284 k( 179) = ( 0.0000000 0.0000000 0.1057692), wk = 0.0020284 k( 180) = ( 0.0000000 0.0000000 0.1153846), wk = 0.0020284 k( 181) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0020284 k( 182) = ( 0.0000000 0.0000000 0.1346154), wk = 0.0020284 k( 183) = ( 0.0000000 0.0000000 0.1442308), wk = 0.0020284 k( 184) = ( 0.0000000 0.0000000 0.1538461), wk = 0.0020284 k( 185) = ( 0.0000000 0.0000000 0.1634615), wk = 0.0020284 k( 186) = ( 0.0000000 0.0000000 0.1730769), wk = 0.0020284 k( 187) = ( 0.0000000 0.0000000 0.1826923), wk = 0.0020284 k( 188) = ( 0.0000000 0.0000000 0.1923077), wk = 0.0020284 k( 189) = ( 0.0000000 0.0000000 0.2019231), wk = 0.0020284 k( 190) = ( 0.0000000 0.0000000 0.2115385), wk = 0.0020284 k( 191) = ( 0.0000000 0.0000000 0.2211538), wk = 0.0020284 k( 192) = ( 0.0000000 0.0000000 0.2307692), wk = 0.0020284 k( 193) = ( 0.0000000 0.0000000 0.2403846), wk = 0.0020284 k( 194) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0020284 k( 195) = ( 0.0000000 0.0000000 0.2596154), wk = 0.0020284 k( 196) = ( 0.0000000 0.0000000 0.2692308), wk = 0.0020284 k( 197) = ( 0.0000000 0.0000000 0.2788461), wk = 0.0020284 k( 198) = ( 0.0000000 0.0000000 0.2884615), wk = 0.0020284 k( 199) = ( 0.0000000 0.0000000 0.2980769), wk = 0.0020284 k( 200) = ( 0.0000000 0.0000000 0.3076923), wk = 0.0020284 k( 201) = ( 0.0000000 0.0000000 0.3173077), wk = 0.0020284 k( 202) = ( 0.0000000 0.0000000 0.3269231), wk = 0.0020284 k( 203) = ( 0.0000000 0.0000000 0.3365385), wk = 0.0020284 k( 204) = ( 0.0000000 0.0000000 0.3461538), wk = 0.0020284 k( 205) = ( 0.0000000 0.0000000 0.3557692), wk = 0.0020284 k( 206) = ( 0.0000000 0.0000000 0.3653846), wk = 0.0020284 k( 207) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0020284 k( 208) = ( 0.0000000 0.0000000 0.3846154), wk = 0.0020284 k( 209) = ( 0.0000000 0.0000000 0.3942308), wk = 0.0020284 k( 210) = ( 0.0000000 0.0000000 0.4038462), wk = 0.0020284 k( 211) = ( 0.0000000 0.0000000 0.4134615), wk = 0.0020284 k( 212) = ( 0.0000000 0.0000000 0.4230769), wk = 0.0020284 k( 213) = ( 0.0000000 0.0000000 0.4326923), wk = 0.0020284 k( 214) = ( 0.0000000 0.0000000 0.4423077), wk = 0.0020284 k( 215) = ( 0.0000000 0.0000000 0.4519231), wk = 0.0020284 k( 216) = ( 0.0000000 0.0000000 0.4615385), wk = 0.0020284 k( 217) = ( 0.0000000 0.0000000 0.4711538), wk = 0.0020284 k( 218) = ( 0.0000000 0.0000000 0.4807692), wk = 0.0020284 k( 219) = ( 0.0000000 0.0000000 0.4903846), wk = 0.0020284 k( 220) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0020284 k( 221) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0020284 k( 222) = ( 0.0083333 -0.0000000 0.5000000), wk = 0.0020284 k( 223) = ( 0.0166667 -0.0000000 0.5000000), wk = 0.0020284 k( 224) = ( 0.0250000 -0.0000000 0.5000000), wk = 0.0020284 k( 225) = ( 0.0333333 -0.0000000 0.5000000), wk = 0.0020284 k( 226) = ( 0.0416667 -0.0000000 0.5000000), wk = 0.0020284 k( 227) = ( 0.0500000 -0.0000000 0.5000000), wk = 0.0020284 k( 228) = ( 0.0583333 -0.0000000 0.5000000), wk = 0.0020284 k( 229) = ( 0.0666667 -0.0000000 0.5000000), wk = 0.0020284 k( 230) = ( 0.0750000 -0.0000000 0.5000000), wk = 0.0020284 k( 231) = ( 0.0833333 -0.0000000 0.5000000), wk = 0.0020284 k( 232) = ( 0.0916667 -0.0000000 0.5000000), wk = 0.0020284 k( 233) = ( 0.1000000 -0.0000000 0.5000000), wk = 0.0020284 k( 234) = ( 0.1083333 -0.0000000 0.5000000), wk = 0.0020284 k( 235) = ( 0.1166667 -0.0000000 0.5000000), wk = 0.0020284 k( 236) = ( 0.1250000 -0.0000000 0.5000000), wk = 0.0020284 k( 237) = ( 0.1333333 -0.0000000 0.5000000), wk = 0.0020284 k( 238) = ( 0.1416667 -0.0000000 0.5000000), wk = 0.0020284 k( 239) = ( 0.1500000 -0.0000000 0.5000000), wk = 0.0020284 k( 240) = ( 0.1583333 -0.0000000 0.5000000), wk = 0.0020284 k( 241) = ( 0.1666667 -0.0000000 0.5000000), wk = 0.0020284 k( 242) = ( 0.1750000 -0.0000000 0.5000000), wk = 0.0020284 k( 243) = ( 0.1833333 -0.0000000 0.5000000), wk = 0.0020284 k( 244) = ( 0.1916667 -0.0000000 0.5000000), wk = 0.0020284 k( 245) = ( 0.2000000 -0.0000000 0.5000000), wk = 0.0020284 k( 246) = ( 0.2083333 -0.0000000 0.5000000), wk = 0.0020284 k( 247) = ( 0.2166667 -0.0000000 0.5000000), wk = 0.0020284 k( 248) = ( 0.2250000 -0.0000000 0.5000000), wk = 0.0020284 k( 249) = ( 0.2333333 -0.0000000 0.5000000), wk = 0.0020284 k( 250) = ( 0.2416667 -0.0000000 0.5000000), wk = 0.0020284 k( 251) = ( 0.2500000 -0.0000000 0.5000000), wk = 0.0020284 k( 252) = ( 0.2583333 -0.0000000 0.5000000), wk = 0.0020284 k( 253) = ( 0.2666667 0.0000000 0.5000000), wk = 0.0020284 k( 254) = ( 0.2750000 -0.0000000 0.5000000), wk = 0.0020284 k( 255) = ( 0.2833333 -0.0000000 0.5000000), wk = 0.0020284 k( 256) = ( 0.2916667 -0.0000000 0.5000000), wk = 0.0020284 k( 257) = ( 0.3000000 -0.0000000 0.5000000), wk = 0.0020284 k( 258) = ( 0.3083333 -0.0000000 0.5000000), wk = 0.0020284 k( 259) = ( 0.3166667 -0.0000000 0.5000000), wk = 0.0020284 k( 260) = ( 0.3250000 -0.0000000 0.5000000), wk = 0.0020284 k( 261) = ( 0.3333333 -0.0000000 0.5000000), wk = 0.0020284 k( 262) = ( 0.3416667 -0.0000000 0.5000000), wk = 0.0020284 k( 263) = ( 0.3500000 -0.0000000 0.5000000), wk = 0.0020284 k( 264) = ( 0.3583333 -0.0000000 0.5000000), wk = 0.0020284 k( 265) = ( 0.3666667 -0.0000000 0.5000000), wk = 0.0020284 k( 266) = ( 0.3750000 0.0000000 0.5000000), wk = 0.0020284 k( 267) = ( 0.3833333 -0.0000000 0.5000000), wk = 0.0020284 k( 268) = ( 0.3916667 -0.0000000 0.5000000), wk = 0.0020284 k( 269) = ( 0.4000000 -0.0000000 0.5000000), wk = 0.0020284 k( 270) = ( 0.4083333 -0.0000000 0.5000000), wk = 0.0020284 k( 271) = ( 0.4166667 -0.0000000 0.5000000), wk = 0.0020284 k( 272) = ( 0.4250000 -0.0000000 0.5000000), wk = 0.0020284 k( 273) = ( 0.4333333 -0.0000000 0.5000000), wk = 0.0020284 k( 274) = ( 0.4416667 -0.0000000 0.5000000), wk = 0.0020284 k( 275) = ( 0.4500000 -0.0000000 0.5000000), wk = 0.0020284 k( 276) = ( 0.4583333 -0.0000000 0.5000000), wk = 0.0020284 k( 277) = ( 0.4666667 -0.0000000 0.5000000), wk = 0.0020284 k( 278) = ( 0.4750000 -0.0000000 0.5000000), wk = 0.0020284 k( 279) = ( 0.4833333 -0.0000000 0.5000000), wk = 0.0020284 k( 280) = ( 0.4916667 -0.0000000 0.5000000), wk = 0.0020284 k( 281) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0020284 k( 282) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0020284 k( 283) = ( 0.4952381 0.0095238 0.5000000), wk = 0.0020284 k( 284) = ( 0.4904762 0.0190476 0.5000000), wk = 0.0020284 k( 285) = ( 0.4857143 0.0285714 0.5000000), wk = 0.0020284 k( 286) = ( 0.4809524 0.0380952 0.5000000), wk = 0.0020284 k( 287) = ( 0.4761905 0.0476190 0.5000000), wk = 0.0020284 k( 288) = ( 0.4714286 0.0571429 0.5000000), wk = 0.0020284 k( 289) = ( 0.4666667 0.0666667 0.5000000), wk = 0.0020284 k( 290) = ( 0.4619048 0.0761905 0.5000000), wk = 0.0020284 k( 291) = ( 0.4571429 0.0857143 0.5000000), wk = 0.0020284 k( 292) = ( 0.4523810 0.0952381 0.5000000), wk = 0.0020284 k( 293) = ( 0.4476191 0.1047619 0.5000000), wk = 0.0020284 k( 294) = ( 0.4428571 0.1142857 0.5000000), wk = 0.0020284 k( 295) = ( 0.4380952 0.1238095 0.5000000), wk = 0.0020284 k( 296) = ( 0.4333333 0.1333333 0.5000000), wk = 0.0020284 k( 297) = ( 0.4285714 0.1428571 0.5000000), wk = 0.0020284 k( 298) = ( 0.4238095 0.1523809 0.5000000), wk = 0.0020284 k( 299) = ( 0.4190476 0.1619048 0.5000000), wk = 0.0020284 k( 300) = ( 0.4142857 0.1714286 0.5000000), wk = 0.0020284 k( 301) = ( 0.4095238 0.1809524 0.5000000), wk = 0.0020284 k( 302) = ( 0.4047619 0.1904762 0.5000000), wk = 0.0020284 k( 303) = ( 0.4000000 0.2000000 0.5000000), wk = 0.0020284 k( 304) = ( 0.3952381 0.2095238 0.5000000), wk = 0.0020284 k( 305) = ( 0.3904762 0.2190476 0.5000000), wk = 0.0020284 k( 306) = ( 0.3857143 0.2285714 0.5000000), wk = 0.0020284 k( 307) = ( 0.3809524 0.2380952 0.5000000), wk = 0.0020284 k( 308) = ( 0.3761905 0.2476191 0.5000000), wk = 0.0020284 k( 309) = ( 0.3714286 0.2571429 0.5000000), wk = 0.0020284 k( 310) = ( 0.3666667 0.2666667 0.5000000), wk = 0.0020284 k( 311) = ( 0.3619048 0.2761905 0.5000000), wk = 0.0020284 k( 312) = ( 0.3571429 0.2857143 0.5000000), wk = 0.0020284 k( 313) = ( 0.3523810 0.2952381 0.5000000), wk = 0.0020284 k( 314) = ( 0.3476190 0.3047619 0.5000000), wk = 0.0020284 k( 315) = ( 0.3428571 0.3142857 0.5000000), wk = 0.0020284 k( 316) = ( 0.3380952 0.3238095 0.5000000), wk = 0.0020284 k( 317) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0020284 k( 318) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0020284 k( 319) = ( 0.3285024 0.3285024 0.5000000), wk = 0.0020284 k( 320) = ( 0.3236715 0.3236715 0.5000000), wk = 0.0020284 k( 321) = ( 0.3188406 0.3188406 0.5000000), wk = 0.0020284 k( 322) = ( 0.3140097 0.3140097 0.5000000), wk = 0.0020284 k( 323) = ( 0.3091787 0.3091787 0.5000000), wk = 0.0020284 k( 324) = ( 0.3043478 0.3043478 0.5000000), wk = 0.0020284 k( 325) = ( 0.2995169 0.2995169 0.5000000), wk = 0.0020284 k( 326) = ( 0.2946860 0.2946860 0.5000000), wk = 0.0020284 k( 327) = ( 0.2898551 0.2898551 0.5000000), wk = 0.0020284 k( 328) = ( 0.2850241 0.2850242 0.5000000), wk = 0.0020284 k( 329) = ( 0.2801932 0.2801932 0.5000000), wk = 0.0020284 k( 330) = ( 0.2753623 0.2753623 0.5000000), wk = 0.0020284 k( 331) = ( 0.2705314 0.2705314 0.5000000), wk = 0.0020284 k( 332) = ( 0.2657005 0.2657005 0.5000000), wk = 0.0020284 k( 333) = ( 0.2608696 0.2608696 0.5000000), wk = 0.0020284 k( 334) = ( 0.2560386 0.2560386 0.5000000), wk = 0.0020284 k( 335) = ( 0.2512077 0.2512077 0.5000000), wk = 0.0020284 k( 336) = ( 0.2463768 0.2463768 0.5000000), wk = 0.0020284 k( 337) = ( 0.2415459 0.2415459 0.5000000), wk = 0.0020284 k( 338) = ( 0.2367150 0.2367150 0.5000000), wk = 0.0020284 k( 339) = ( 0.2318841 0.2318841 0.5000000), wk = 0.0020284 k( 340) = ( 0.2270531 0.2270531 0.5000000), wk = 0.0020284 k( 341) = ( 0.2222222 0.2222222 0.5000000), wk = 0.0020284 k( 342) = ( 0.2173913 0.2173913 0.5000000), wk = 0.0020284 k( 343) = ( 0.2125604 0.2125604 0.5000000), wk = 0.0020284 k( 344) = ( 0.2077295 0.2077295 0.5000000), wk = 0.0020284 k( 345) = ( 0.2028986 0.2028986 0.5000000), wk = 0.0020284 k( 346) = ( 0.1980676 0.1980676 0.5000000), wk = 0.0020284 k( 347) = ( 0.1932367 0.1932367 0.5000000), wk = 0.0020284 k( 348) = ( 0.1884058 0.1884058 0.5000000), wk = 0.0020284 k( 349) = ( 0.1835749 0.1835749 0.5000000), wk = 0.0020284 k( 350) = ( 0.1787440 0.1787440 0.5000000), wk = 0.0020284 k( 351) = ( 0.1739130 0.1739130 0.5000000), wk = 0.0020284 k( 352) = ( 0.1690821 0.1690821 0.5000000), wk = 0.0020284 k( 353) = ( 0.1642512 0.1642512 0.5000000), wk = 0.0020284 k( 354) = ( 0.1594203 0.1594203 0.5000000), wk = 0.0020284 k( 355) = ( 0.1545894 0.1545894 0.5000000), wk = 0.0020284 k( 356) = ( 0.1497584 0.1497584 0.5000000), wk = 0.0020284 k( 357) = ( 0.1449275 0.1449275 0.5000000), wk = 0.0020284 k( 358) = ( 0.1400966 0.1400966 0.5000000), wk = 0.0020284 k( 359) = ( 0.1352657 0.1352657 0.5000000), wk = 0.0020284 k( 360) = ( 0.1304348 0.1304348 0.5000000), wk = 0.0020284 k( 361) = ( 0.1256039 0.1256039 0.5000000), wk = 0.0020284 k( 362) = ( 0.1207730 0.1207729 0.5000000), wk = 0.0020284 k( 363) = ( 0.1159420 0.1159420 0.5000000), wk = 0.0020284 k( 364) = ( 0.1111111 0.1111111 0.5000000), wk = 0.0020284 k( 365) = ( 0.1062802 0.1062802 0.5000000), wk = 0.0020284 k( 366) = ( 0.1014493 0.1014493 0.5000000), wk = 0.0020284 k( 367) = ( 0.0966184 0.0966184 0.5000000), wk = 0.0020284 k( 368) = ( 0.0917874 0.0917874 0.5000000), wk = 0.0020284 k( 369) = ( 0.0869565 0.0869565 0.5000000), wk = 0.0020284 k( 370) = ( 0.0821256 0.0821256 0.5000000), wk = 0.0020284 k( 371) = ( 0.0772947 0.0772947 0.5000000), wk = 0.0020284 k( 372) = ( 0.0724638 0.0724638 0.5000000), wk = 0.0020284 k( 373) = ( 0.0676328 0.0676328 0.5000000), wk = 0.0020284 k( 374) = ( 0.0628019 0.0628019 0.5000000), wk = 0.0020284 k( 375) = ( 0.0579710 0.0579710 0.5000000), wk = 0.0020284 k( 376) = ( 0.0531401 0.0531401 0.5000000), wk = 0.0020284 k( 377) = ( 0.0483092 0.0483092 0.5000000), wk = 0.0020284 k( 378) = ( 0.0434783 0.0434783 0.5000000), wk = 0.0020284 k( 379) = ( 0.0386473 0.0386473 0.5000000), wk = 0.0020284 k( 380) = ( 0.0338164 0.0338164 0.5000000), wk = 0.0020284 k( 381) = ( 0.0289855 0.0289855 0.5000000), wk = 0.0020284 k( 382) = ( 0.0241546 0.0241546 0.5000000), wk = 0.0020284 k( 383) = ( 0.0193237 0.0193237 0.5000000), wk = 0.0020284 k( 384) = ( 0.0144928 0.0144928 0.5000000), wk = 0.0020284 k( 385) = ( 0.0096618 0.0096618 0.5000000), wk = 0.0020284 k( 386) = ( 0.0048309 0.0048309 0.5000000), wk = 0.0020284 k( 387) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0020284 k( 388) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0020284 k( 389) = ( 0.5000000 -0.0000000 0.4903846), wk = 0.0020284 k( 390) = ( 0.5000000 -0.0000000 0.4807692), wk = 0.0020284 k( 391) = ( 0.5000000 -0.0000000 0.4711538), wk = 0.0020284 k( 392) = ( 0.5000000 -0.0000000 0.4615385), wk = 0.0020284 k( 393) = ( 0.5000000 -0.0000000 0.4519231), wk = 0.0020284 k( 394) = ( 0.5000000 -0.0000000 0.4423077), wk = 0.0020284 k( 395) = ( 0.5000000 -0.0000000 0.4326923), wk = 0.0020284 k( 396) = ( 0.5000000 -0.0000000 0.4230769), wk = 0.0020284 k( 397) = ( 0.5000000 -0.0000000 0.4134615), wk = 0.0020284 k( 398) = ( 0.5000000 -0.0000000 0.4038461), wk = 0.0020284 k( 399) = ( 0.5000000 -0.0000000 0.3942308), wk = 0.0020284 k( 400) = ( 0.5000000 -0.0000000 0.3846154), wk = 0.0020284 k( 401) = ( 0.5000000 -0.0000000 0.3750000), wk = 0.0020284 k( 402) = ( 0.5000000 -0.0000000 0.3653846), wk = 0.0020284 k( 403) = ( 0.5000000 -0.0000000 0.3557692), wk = 0.0020284 k( 404) = ( 0.5000000 -0.0000000 0.3461538), wk = 0.0020284 k( 405) = ( 0.5000000 -0.0000000 0.3365385), wk = 0.0020284 k( 406) = ( 0.5000000 -0.0000000 0.3269231), wk = 0.0020284 k( 407) = ( 0.5000000 -0.0000000 0.3173077), wk = 0.0020284 k( 408) = ( 0.5000000 -0.0000000 0.3076923), wk = 0.0020284 k( 409) = ( 0.5000000 -0.0000000 0.2980769), wk = 0.0020284 k( 410) = ( 0.5000000 -0.0000000 0.2884615), wk = 0.0020284 k( 411) = ( 0.5000000 -0.0000000 0.2788462), wk = 0.0020284 k( 412) = ( 0.5000000 -0.0000000 0.2692308), wk = 0.0020284 k( 413) = ( 0.5000000 -0.0000000 0.2596154), wk = 0.0020284 k( 414) = ( 0.5000000 -0.0000000 0.2500000), wk = 0.0020284 k( 415) = ( 0.5000000 -0.0000000 0.2403846), wk = 0.0020284 k( 416) = ( 0.5000000 -0.0000000 0.2307692), wk = 0.0020284 k( 417) = ( 0.5000000 -0.0000000 0.2211539), wk = 0.0020284 k( 418) = ( 0.5000000 -0.0000000 0.2115385), wk = 0.0020284 k( 419) = ( 0.5000000 -0.0000000 0.2019231), wk = 0.0020284 k( 420) = ( 0.5000000 -0.0000000 0.1923077), wk = 0.0020284 k( 421) = ( 0.5000000 -0.0000000 0.1826923), wk = 0.0020284 k( 422) = ( 0.5000000 -0.0000000 0.1730769), wk = 0.0020284 k( 423) = ( 0.5000000 -0.0000000 0.1634615), wk = 0.0020284 k( 424) = ( 0.5000000 -0.0000000 0.1538461), wk = 0.0020284 k( 425) = ( 0.5000000 -0.0000000 0.1442308), wk = 0.0020284 k( 426) = ( 0.5000000 -0.0000000 0.1346154), wk = 0.0020284 k( 427) = ( 0.5000000 -0.0000000 0.1250000), wk = 0.0020284 k( 428) = ( 0.5000000 -0.0000000 0.1153846), wk = 0.0020284 k( 429) = ( 0.5000000 -0.0000000 0.1057692), wk = 0.0020284 k( 430) = ( 0.5000000 -0.0000000 0.0961538), wk = 0.0020284 k( 431) = ( 0.5000000 -0.0000000 0.0865385), wk = 0.0020284 k( 432) = ( 0.5000000 -0.0000000 0.0769231), wk = 0.0020284 k( 433) = ( 0.5000000 -0.0000000 0.0673077), wk = 0.0020284 k( 434) = ( 0.5000000 -0.0000000 0.0576923), wk = 0.0020284 k( 435) = ( 0.5000000 -0.0000000 0.0480769), wk = 0.0020284 k( 436) = ( 0.5000000 -0.0000000 0.0384615), wk = 0.0020284 k( 437) = ( 0.5000000 -0.0000000 0.0288461), wk = 0.0020284 k( 438) = ( 0.5000000 -0.0000000 0.0192308), wk = 0.0020284 k( 439) = ( 0.5000000 -0.0000000 0.0096154), wk = 0.0020284 k( 440) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0020284 k( 441) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0020284 k( 442) = ( 0.3333333 0.3333333 0.0096154), wk = 0.0020284 k( 443) = ( 0.3333333 0.3333333 0.0192308), wk = 0.0020284 k( 444) = ( 0.3333333 0.3333333 0.0288462), wk = 0.0020284 k( 445) = ( 0.3333333 0.3333333 0.0384615), wk = 0.0020284 k( 446) = ( 0.3333333 0.3333333 0.0480769), wk = 0.0020284 k( 447) = ( 0.3333333 0.3333333 0.0576923), wk = 0.0020284 k( 448) = ( 0.3333333 0.3333333 0.0673077), wk = 0.0020284 k( 449) = ( 0.3333333 0.3333333 0.0769231), wk = 0.0020284 k( 450) = ( 0.3333333 0.3333333 0.0865385), wk = 0.0020284 k( 451) = ( 0.3333333 0.3333333 0.0961538), wk = 0.0020284 k( 452) = ( 0.3333333 0.3333333 0.1057692), wk = 0.0020284 k( 453) = ( 0.3333333 0.3333333 0.1153846), wk = 0.0020284 k( 454) = ( 0.3333333 0.3333333 0.1250000), wk = 0.0020284 k( 455) = ( 0.3333333 0.3333333 0.1346154), wk = 0.0020284 k( 456) = ( 0.3333333 0.3333333 0.1442308), wk = 0.0020284 k( 457) = ( 0.3333333 0.3333333 0.1538461), wk = 0.0020284 k( 458) = ( 0.3333333 0.3333333 0.1634615), wk = 0.0020284 k( 459) = ( 0.3333333 0.3333333 0.1730769), wk = 0.0020284 k( 460) = ( 0.3333333 0.3333333 0.1826923), wk = 0.0020284 k( 461) = ( 0.3333333 0.3333333 0.1923077), wk = 0.0020284 k( 462) = ( 0.3333333 0.3333333 0.2019231), wk = 0.0020284 k( 463) = ( 0.3333333 0.3333333 0.2115385), wk = 0.0020284 k( 464) = ( 0.3333333 0.3333333 0.2211538), wk = 0.0020284 k( 465) = ( 0.3333333 0.3333333 0.2307692), wk = 0.0020284 k( 466) = ( 0.3333333 0.3333333 0.2403846), wk = 0.0020284 k( 467) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0020284 k( 468) = ( 0.3333333 0.3333333 0.2596154), wk = 0.0020284 k( 469) = ( 0.3333333 0.3333333 0.2692308), wk = 0.0020284 k( 470) = ( 0.3333333 0.3333333 0.2788462), wk = 0.0020284 k( 471) = ( 0.3333333 0.3333333 0.2884615), wk = 0.0020284 k( 472) = ( 0.3333333 0.3333333 0.2980769), wk = 0.0020284 k( 473) = ( 0.3333333 0.3333333 0.3076923), wk = 0.0020284 k( 474) = ( 0.3333333 0.3333333 0.3173077), wk = 0.0020284 k( 475) = ( 0.3333333 0.3333333 0.3269231), wk = 0.0020284 k( 476) = ( 0.3333333 0.3333333 0.3365385), wk = 0.0020284 k( 477) = ( 0.3333333 0.3333333 0.3461538), wk = 0.0020284 k( 478) = ( 0.3333333 0.3333333 0.3557692), wk = 0.0020284 k( 479) = ( 0.3333333 0.3333333 0.3653846), wk = 0.0020284 k( 480) = ( 0.3333333 0.3333333 0.3750000), wk = 0.0020284 k( 481) = ( 0.3333333 0.3333333 0.3846154), wk = 0.0020284 k( 482) = ( 0.3333333 0.3333333 0.3942308), wk = 0.0020284 k( 483) = ( 0.3333333 0.3333333 0.4038462), wk = 0.0020284 k( 484) = ( 0.3333333 0.3333333 0.4134615), wk = 0.0020284 k( 485) = ( 0.3333333 0.3333333 0.4230769), wk = 0.0020284 k( 486) = ( 0.3333333 0.3333333 0.4326923), wk = 0.0020284 k( 487) = ( 0.3333333 0.3333333 0.4423077), wk = 0.0020284 k( 488) = ( 0.3333333 0.3333333 0.4519231), wk = 0.0020284 k( 489) = ( 0.3333333 0.3333333 0.4615385), wk = 0.0020284 k( 490) = ( 0.3333333 0.3333333 0.4711538), wk = 0.0020284 k( 491) = ( 0.3333333 0.3333333 0.4807692), wk = 0.0020284 k( 492) = ( 0.3333333 0.3333333 0.4903846), wk = 0.0020284 k( 493) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0020284 Dense grid: 16293 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 6961 G-vectors FFT dimensions: ( 25, 25, 25) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 58, 22) NL pseudopotentials 0.03 Mb ( 29, 62) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 455) G-vector shells 0.00 Mb ( 207) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 58, 88) Each subspace H/S matrix 0.01 Mb ( 22, 22) Each matrix 0.04 Mb ( 62, 2, 22) The potential is recalculated from file : ./FeB2.save/charge-density.dat Starting wfc are 34 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 1.6 secs Computing kpt #: 3 total cpu time spent up to now is 1.6 secs Computing kpt #: 4 total cpu time spent up to now is 1.7 secs Computing kpt #: 5 total cpu time spent up to now is 1.8 secs Computing kpt #: 6 total cpu time spent up to now is 1.8 secs Computing kpt #: 7 total cpu time spent up to now is 1.9 secs Computing kpt #: 8 total cpu time spent up to now is 2.0 secs Computing kpt #: 9 total cpu time spent up to now is 2.0 secs Computing kpt #: 10 total cpu time spent up to now is 2.1 secs Computing kpt #: 11 total cpu time spent up to now is 2.2 secs Computing kpt #: 12 total cpu time spent up to now is 2.3 secs Computing kpt #: 13 total cpu time spent up to now is 2.3 secs Computing kpt #: 14 total cpu time spent up to now is 2.4 secs Computing kpt #: 15 total cpu time spent up to now is 2.5 secs Computing kpt #: 16 total cpu time spent up to now is 2.5 secs Computing kpt #: 17 total cpu time spent up to now is 2.6 secs Computing kpt #: 18 total cpu time spent up to now is 2.7 secs Computing kpt #: 19 total cpu time spent up to now is 2.8 secs Computing kpt #: 20 total cpu time spent up to now is 2.9 secs Computing kpt #: 21 total cpu time spent up to now is 3.0 secs Computing kpt #: 22 total cpu time spent up to now is 3.1 secs Computing kpt #: 23 total cpu time spent up to now is 3.2 secs Computing kpt #: 24 total cpu time spent up to now is 3.3 secs Computing kpt #: 25 total cpu time spent up to now is 3.4 secs Computing kpt #: 26 total cpu time spent up to now is 3.5 secs Computing kpt #: 27 total cpu time spent up to now is 3.6 secs Computing kpt #: 28 total cpu time spent up to now is 3.7 secs Computing kpt #: 29 total cpu time spent up to now is 3.8 secs Computing kpt #: 30 total cpu time spent up to now is 3.9 secs Computing kpt #: 31 total cpu time spent up to now is 3.9 secs Computing kpt #: 32 total cpu time spent up to now is 4.0 secs Computing kpt #: 33 total cpu time spent up to now is 4.1 secs Computing kpt #: 34 total cpu time spent up to now is 4.2 secs Computing kpt #: 35 total cpu time spent up to now is 4.3 secs Computing kpt #: 36 total cpu time spent up to now is 4.3 secs Computing kpt #: 37 total cpu time spent up to now is 4.4 secs Computing kpt #: 38 total cpu time spent up to now is 4.5 secs Computing kpt #: 39 total cpu time spent up to now is 4.5 secs Computing kpt #: 40 total cpu time spent up to now is 4.6 secs Computing kpt #: 41 total cpu time spent up to now is 4.7 secs Computing kpt #: 42 total cpu time spent up to now is 4.7 secs Computing kpt #: 43 total cpu time spent up to now is 4.8 secs Computing kpt #: 44 total cpu time spent up to now is 4.9 secs Computing kpt #: 45 total cpu time spent up to now is 5.0 secs Computing kpt #: 46 total cpu time spent up to now is 5.0 secs Computing kpt #: 47 total cpu time spent up to now is 5.1 secs Computing kpt #: 48 total cpu time spent up to now is 5.2 secs Computing kpt #: 49 total cpu time spent up to now is 5.2 secs Computing kpt #: 50 total cpu time spent up to now is 5.3 secs Computing kpt #: 51 total cpu time spent up to now is 5.4 secs Computing kpt #: 52 total cpu time spent up to now is 5.4 secs Computing kpt #: 53 total cpu time spent up to now is 5.5 secs Computing kpt #: 54 total cpu time spent up to now is 5.6 secs Computing kpt #: 55 total cpu time spent up to now is 5.6 secs Computing kpt #: 56 total cpu time spent up to now is 5.7 secs Computing kpt #: 57 total cpu time spent up to now is 5.8 secs Computing kpt #: 58 total cpu time spent up to now is 5.8 secs Computing kpt #: 59 total cpu time spent up to now is 5.9 secs Computing kpt #: 60 total cpu time spent up to now is 5.9 secs Computing kpt #: 61 total cpu time spent up to now is 6.0 secs Computing kpt #: 62 total cpu time spent up to now is 6.1 secs Computing kpt #: 63 total cpu time spent up to now is 6.1 secs Computing kpt #: 64 total cpu time spent up to now is 6.2 secs Computing kpt #: 65 total cpu time spent up to now is 6.3 secs Computing kpt #: 66 total cpu time spent up to now is 6.3 secs Computing kpt #: 67 total cpu time spent up to now is 6.4 secs Computing kpt #: 68 total cpu time spent up to now is 6.4 secs Computing kpt #: 69 total cpu time spent up to now is 6.5 secs Computing kpt #: 70 total cpu time spent up to now is 6.6 secs Computing kpt #: 71 total cpu time spent up to now is 6.6 secs Computing kpt #: 72 total cpu time spent up to now is 6.7 secs Computing kpt #: 73 total cpu time spent up to now is 6.8 secs Computing kpt #: 74 total cpu time spent up to now is 6.8 secs Computing kpt #: 75 total cpu time spent up to now is 6.9 secs Computing kpt #: 76 total cpu time spent up to now is 7.0 secs Computing kpt #: 77 total cpu time spent up to now is 7.1 secs Computing kpt #: 78 total cpu time spent up to now is 7.1 secs Computing kpt #: 79 total cpu time spent up to now is 7.2 secs Computing kpt #: 80 total cpu time spent up to now is 7.3 secs Computing kpt #: 81 total cpu time spent up to now is 7.4 secs Computing kpt #: 82 total cpu time spent up to now is 7.5 secs Computing kpt #: 83 total cpu time spent up to now is 7.5 secs Computing kpt #: 84 total cpu time spent up to now is 7.6 secs Computing kpt #: 85 total cpu time spent up to now is 7.7 secs Computing kpt #: 86 total cpu time spent up to now is 7.8 secs Computing kpt #: 87 total cpu time spent up to now is 7.9 secs Computing kpt #: 88 total cpu time spent up to now is 8.0 secs Computing kpt #: 89 total cpu time spent up to now is 8.1 secs Computing kpt #: 90 total cpu time spent up to now is 8.2 secs Computing kpt #: 91 total cpu time spent up to now is 8.4 secs Computing kpt #: 92 total cpu time spent up to now is 8.5 secs Computing kpt #: 93 total cpu time spent up to now is 8.6 secs Computing kpt #: 94 total cpu time spent up to now is 8.7 secs Computing kpt #: 95 total cpu time spent up to now is 8.8 secs Computing kpt #: 96 total cpu time spent up to now is 8.9 secs Computing kpt #: 97 total cpu time spent up to now is 8.9 secs Computing kpt #: 98 total cpu time spent up to now is 9.0 secs Computing kpt #: 99 total cpu time spent up to now is 9.1 secs Computing kpt #: 100 total cpu time spent up to now is 9.2 secs Computing kpt #: 101 total cpu time spent up to now is 9.3 secs Computing kpt #: 102 total cpu time spent up to now is 9.4 secs Computing kpt #: 103 total cpu time spent up to now is 9.5 secs Computing kpt #: 104 total cpu time spent up to now is 9.6 secs Computing kpt #: 105 total cpu time spent up to now is 9.7 secs Computing kpt #: 106 total cpu time spent up to now is 9.8 secs Computing kpt #: 107 total cpu time spent up to now is 10.0 secs Computing kpt #: 108 total cpu time spent up to now is 10.1 secs Computing kpt #: 109 total cpu time spent up to now is 10.2 secs Computing kpt #: 110 total cpu time spent up to now is 10.3 secs Computing kpt #: 111 total cpu time spent up to now is 10.4 secs Computing kpt #: 112 total cpu time spent up to now is 10.6 secs Computing kpt #: 113 total cpu time spent up to now is 10.7 secs Computing kpt #: 114 total cpu time spent up to now is 10.8 secs Computing kpt #: 115 total cpu time spent up to now is 10.9 secs Computing kpt #: 116 total cpu time spent up to now is 11.0 secs Computing kpt #: 117 total cpu time spent up to now is 11.1 secs Computing kpt #: 118 total cpu time spent up to now is 11.2 secs Computing kpt #: 119 total cpu time spent up to now is 11.4 secs Computing kpt #: 120 total cpu time spent up to now is 11.5 secs Computing kpt #: 121 total cpu time spent up to now is 11.6 secs Computing kpt #: 122 total cpu time spent up to now is 11.7 secs Computing kpt #: 123 total cpu time spent up to now is 11.8 secs Computing kpt #: 124 total cpu time spent up to now is 11.9 secs Computing kpt #: 125 total cpu time spent up to now is 12.0 secs Computing kpt #: 126 total cpu time spent up to now is 12.1 secs Computing kpt #: 127 total cpu time spent up to now is 12.2 secs Computing kpt #: 128 total cpu time spent up to now is 12.3 secs Computing kpt #: 129 total cpu time spent up to now is 12.4 secs Computing kpt #: 130 total cpu time spent up to now is 12.5 secs Computing kpt #: 131 total cpu time spent up to now is 12.6 secs Computing kpt #: 132 total cpu time spent up to now is 12.7 secs Computing kpt #: 133 total cpu time spent up to now is 12.8 secs Computing kpt #: 134 total cpu time spent up to now is 12.8 secs Computing kpt #: 135 total cpu time spent up to now is 12.9 secs Computing kpt #: 136 total cpu time spent up to now is 13.0 secs Computing kpt #: 137 total cpu time spent up to now is 13.1 secs Computing kpt #: 138 total cpu time spent up to now is 13.2 secs Computing kpt #: 139 total cpu time spent up to now is 13.3 secs Computing kpt #: 140 total cpu time spent up to now is 13.4 secs Computing kpt #: 141 total cpu time spent up to now is 13.5 secs Computing kpt #: 142 total cpu time spent up to now is 13.6 secs Computing kpt #: 143 total cpu time spent up to now is 13.7 secs Computing kpt #: 144 total cpu time spent up to now is 13.7 secs Computing kpt #: 145 total cpu time spent up to now is 13.8 secs Computing kpt #: 146 total cpu time spent up to now is 13.9 secs Computing kpt #: 147 total cpu time spent up to now is 14.0 secs Computing kpt #: 148 total cpu time spent up to now is 14.1 secs Computing kpt #: 149 total cpu time spent up to now is 14.1 secs Computing kpt #: 150 total cpu time spent up to now is 14.2 secs Computing kpt #: 151 total cpu time spent up to now is 14.3 secs Computing kpt #: 152 total cpu time spent up to now is 14.4 secs Computing kpt #: 153 total cpu time spent up to now is 14.4 secs Computing kpt #: 154 total cpu time spent up to now is 14.5 secs Computing kpt #: 155 total cpu time spent up to now is 14.6 secs Computing kpt #: 156 total cpu time spent up to now is 14.6 secs Computing kpt #: 157 total cpu time spent up to now is 14.7 secs Computing kpt #: 158 total cpu time spent up to now is 14.8 secs Computing kpt #: 159 total cpu time spent up to now is 14.8 secs Computing kpt #: 160 total cpu time spent up to now is 14.9 secs Computing kpt #: 161 total cpu time spent up to now is 15.0 secs Computing kpt #: 162 total cpu time spent up to now is 15.0 secs Computing kpt #: 163 total cpu time spent up to now is 15.1 secs Computing kpt #: 164 total cpu time spent up to now is 15.2 secs Computing kpt #: 165 total cpu time spent up to now is 15.2 secs Computing kpt #: 166 total cpu time spent up to now is 15.3 secs Computing kpt #: 167 total cpu time spent up to now is 15.4 secs Computing kpt #: 168 total cpu time spent up to now is 15.4 secs Computing kpt #: 169 total cpu time spent up to now is 15.5 secs Computing kpt #: 170 total cpu time spent up to now is 15.6 secs Computing kpt #: 171 total cpu time spent up to now is 15.6 secs Computing kpt #: 172 total cpu time spent up to now is 15.7 secs Computing kpt #: 173 total cpu time spent up to now is 15.8 secs Computing kpt #: 174 total cpu time spent up to now is 15.8 secs Computing kpt #: 175 total cpu time spent up to now is 15.9 secs Computing kpt #: 176 total cpu time spent up to now is 16.0 secs Computing kpt #: 177 total cpu time spent up to now is 16.0 secs Computing kpt #: 178 total cpu time spent up to now is 16.1 secs Computing kpt #: 179 total cpu time spent up to now is 16.1 secs Computing kpt #: 180 total cpu time spent up to now is 16.2 secs Computing kpt #: 181 total cpu time spent up to now is 16.3 secs Computing kpt #: 182 total cpu time spent up to now is 16.3 secs Computing kpt #: 183 total cpu time spent up to now is 16.4 secs Computing kpt #: 184 total cpu time spent up to now is 16.4 secs Computing kpt #: 185 total cpu time spent up to now is 16.5 secs Computing kpt #: 186 total cpu time spent up to now is 16.6 secs Computing kpt #: 187 total cpu time spent up to now is 16.6 secs Computing kpt #: 188 total cpu time spent up to now is 16.7 secs Computing kpt #: 189 total cpu time spent up to now is 16.8 secs Computing kpt #: 190 total cpu time spent up to now is 16.8 secs Computing kpt #: 191 total cpu time spent up to now is 16.9 secs Computing kpt #: 192 total cpu time spent up to now is 17.0 secs Computing kpt #: 193 total cpu time spent up to now is 17.1 secs Computing kpt #: 194 total cpu time spent up to now is 17.2 secs Computing kpt #: 195 total cpu time spent up to now is 17.3 secs Computing kpt #: 196 total cpu time spent up to now is 17.4 secs Computing kpt #: 197 total cpu time spent up to now is 17.5 secs Computing kpt #: 198 total cpu time spent up to now is 17.6 secs Computing kpt #: 199 total cpu time spent up to now is 17.7 secs Computing kpt #: 200 total cpu time spent up to now is 17.8 secs Computing kpt #: 201 total cpu time spent up to now is 17.9 secs Computing kpt #: 202 total cpu time spent up to now is 18.0 secs Computing kpt #: 203 total cpu time spent up to now is 18.0 secs Computing kpt #: 204 total cpu time spent up to now is 18.1 secs Computing kpt #: 205 total cpu time spent up to now is 18.2 secs Computing kpt #: 206 total cpu time spent up to now is 18.3 secs Computing kpt #: 207 total cpu time spent up to now is 18.4 secs Computing kpt #: 208 total cpu time spent up to now is 18.5 secs Computing kpt #: 209 total cpu time spent up to now is 18.6 secs Computing kpt #: 210 total cpu time spent up to now is 18.7 secs Computing kpt #: 211 total cpu time spent up to now is 18.8 secs Computing kpt #: 212 total cpu time spent up to now is 18.9 secs Computing kpt #: 213 total cpu time spent up to now is 19.0 secs Computing kpt #: 214 total cpu time spent up to now is 19.1 secs Computing kpt #: 215 total cpu time spent up to now is 19.2 secs Computing kpt #: 216 total cpu time spent up to now is 19.3 secs Computing kpt #: 217 total cpu time spent up to now is 19.4 secs Computing kpt #: 218 total cpu time spent up to now is 19.5 secs Computing kpt #: 219 total cpu time spent up to now is 19.6 secs Computing kpt #: 220 total cpu time spent up to now is 19.8 secs Computing kpt #: 221 total cpu time spent up to now is 19.9 secs Computing kpt #: 222 total cpu time spent up to now is 20.0 secs Computing kpt #: 223 total cpu time spent up to now is 20.1 secs Computing kpt #: 224 total cpu time spent up to now is 20.2 secs Computing kpt #: 225 total cpu time spent up to now is 20.3 secs Computing kpt #: 226 total cpu time spent up to now is 20.4 secs Computing kpt #: 227 total cpu time spent up to now is 20.5 secs Computing kpt #: 228 total cpu time spent up to now is 20.6 secs Computing kpt #: 229 total cpu time spent up to now is 20.7 secs Computing kpt #: 230 total cpu time spent up to now is 20.8 secs Computing kpt #: 231 total cpu time spent up to now is 20.9 secs Computing kpt #: 232 total cpu time spent up to now is 21.0 secs Computing kpt #: 233 total cpu time spent up to now is 21.1 secs Computing kpt #: 234 total cpu time spent up to now is 21.2 secs Computing kpt #: 235 total cpu time spent up to now is 21.2 secs Computing kpt #: 236 total cpu time spent up to now is 21.3 secs Computing kpt #: 237 total cpu time spent up to now is 21.4 secs Computing kpt #: 238 total cpu time spent up to now is 21.5 secs Computing kpt #: 239 total cpu time spent up to now is 21.5 secs Computing kpt #: 240 total cpu time spent up to now is 21.6 secs Computing kpt #: 241 total cpu time spent up to now is 21.7 secs Computing kpt #: 242 total cpu time spent up to now is 21.8 secs Computing kpt #: 243 total cpu time spent up to now is 21.8 secs Computing kpt #: 244 total cpu time spent up to now is 21.9 secs Computing kpt #: 245 total cpu time spent up to now is 22.0 secs Computing kpt #: 246 total cpu time spent up to now is 22.0 secs Computing kpt #: 247 total cpu time spent up to now is 22.1 secs Computing kpt #: 248 total cpu time spent up to now is 22.2 secs Computing kpt #: 249 total cpu time spent up to now is 22.2 secs Computing kpt #: 250 total cpu time spent up to now is 22.3 secs Computing kpt #: 251 total cpu time spent up to now is 22.4 secs Computing kpt #: 252 total cpu time spent up to now is 22.4 secs Computing kpt #: 253 total cpu time spent up to now is 22.5 secs Computing kpt #: 254 total cpu time spent up to now is 22.6 secs Computing kpt #: 255 total cpu time spent up to now is 22.6 secs Computing kpt #: 256 total cpu time spent up to now is 22.7 secs Computing kpt #: 257 total cpu time spent up to now is 22.8 secs Computing kpt #: 258 total cpu time spent up to now is 22.8 secs Computing kpt #: 259 total cpu time spent up to now is 22.9 secs Computing kpt #: 260 total cpu time spent up to now is 23.0 secs Computing kpt #: 261 total cpu time spent up to now is 23.0 secs Computing kpt #: 262 total cpu time spent up to now is 23.1 secs Computing kpt #: 263 total cpu time spent up to now is 23.2 secs Computing kpt #: 264 total cpu time spent up to now is 23.2 secs Computing kpt #: 265 total cpu time spent up to now is 23.3 secs Computing kpt #: 266 total cpu time spent up to now is 23.3 secs Computing kpt #: 267 total cpu time spent up to now is 23.4 secs Computing kpt #: 268 total cpu time spent up to now is 23.5 secs Computing kpt #: 269 total cpu time spent up to now is 23.5 secs Computing kpt #: 270 total cpu time spent up to now is 23.6 secs Computing kpt #: 271 total cpu time spent up to now is 23.6 secs Computing kpt #: 272 total cpu time spent up to now is 23.7 secs Computing kpt #: 273 total cpu time spent up to now is 23.7 secs Computing kpt #: 274 total cpu time spent up to now is 23.8 secs Computing kpt #: 275 total cpu time spent up to now is 23.9 secs Computing kpt #: 276 total cpu time spent up to now is 23.9 secs Computing kpt #: 277 total cpu time spent up to now is 24.0 secs Computing kpt #: 278 total cpu time spent up to now is 24.0 secs Computing kpt #: 279 total cpu time spent up to now is 24.1 secs Computing kpt #: 280 total cpu time spent up to now is 24.2 secs Computing kpt #: 281 total cpu time spent up to now is 24.2 secs Computing kpt #: 282 total cpu time spent up to now is 24.3 secs Computing kpt #: 283 total cpu time spent up to now is 24.3 secs Computing kpt #: 284 total cpu time spent up to now is 24.4 secs Computing kpt #: 285 total cpu time spent up to now is 24.4 secs Computing kpt #: 286 total cpu time spent up to now is 24.5 secs Computing kpt #: 287 total cpu time spent up to now is 24.5 secs Computing kpt #: 288 total cpu time spent up to now is 24.6 secs Computing kpt #: 289 total cpu time spent up to now is 24.7 secs Computing kpt #: 290 total cpu time spent up to now is 24.7 secs Computing kpt #: 291 total cpu time spent up to now is 24.8 secs Computing kpt #: 292 total cpu time spent up to now is 24.8 secs Computing kpt #: 293 total cpu time spent up to now is 24.9 secs Computing kpt #: 294 total cpu time spent up to now is 25.1 secs Computing kpt #: 295 total cpu time spent up to now is 25.1 secs Computing kpt #: 296 total cpu time spent up to now is 25.2 secs Computing kpt #: 297 total cpu time spent up to now is 25.3 secs Computing kpt #: 298 total cpu time spent up to now is 25.4 secs Computing kpt #: 299 total cpu time spent up to now is 25.5 secs Computing kpt #: 300 total cpu time spent up to now is 25.5 secs Computing kpt #: 301 total cpu time spent up to now is 25.6 secs Computing kpt #: 302 total cpu time spent up to now is 25.7 secs Computing kpt #: 303 total cpu time spent up to now is 25.7 secs Computing kpt #: 304 total cpu time spent up to now is 25.8 secs Computing kpt #: 305 total cpu time spent up to now is 25.8 secs Computing kpt #: 306 total cpu time spent up to now is 25.9 secs Computing kpt #: 307 total cpu time spent up to now is 25.9 secs Computing kpt #: 308 total cpu time spent up to now is 26.0 secs Computing kpt #: 309 total cpu time spent up to now is 26.1 secs Computing kpt #: 310 total cpu time spent up to now is 26.1 secs Computing kpt #: 311 total cpu time spent up to now is 26.2 secs Computing kpt #: 312 total cpu time spent up to now is 26.2 secs Computing kpt #: 313 total cpu time spent up to now is 26.3 secs Computing kpt #: 314 total cpu time spent up to now is 26.3 secs Computing kpt #: 315 total cpu time spent up to now is 26.4 secs Computing kpt #: 316 total cpu time spent up to now is 26.5 secs Computing kpt #: 317 total cpu time spent up to now is 26.5 secs Computing kpt #: 318 total cpu time spent up to now is 26.6 secs Computing kpt #: 319 total cpu time spent up to now is 26.6 secs Computing kpt #: 320 total cpu time spent up to now is 26.7 secs Computing kpt #: 321 total cpu time spent up to now is 26.7 secs Computing kpt #: 322 total cpu time spent up to now is 26.8 secs Computing kpt #: 323 total cpu time spent up to now is 26.9 secs Computing kpt #: 324 total cpu time spent up to now is 26.9 secs Computing kpt #: 325 total cpu time spent up to now is 27.0 secs Computing kpt #: 326 total cpu time spent up to now is 27.0 secs Computing kpt #: 327 total cpu time spent up to now is 27.1 secs Computing kpt #: 328 total cpu time spent up to now is 27.1 secs Computing kpt #: 329 total cpu time spent up to now is 27.2 secs Computing kpt #: 330 total cpu time spent up to now is 27.3 secs Computing kpt #: 331 total cpu time spent up to now is 27.3 secs Computing kpt #: 332 total cpu time spent up to now is 27.4 secs Computing kpt #: 333 total cpu time spent up to now is 27.4 secs Computing kpt #: 334 total cpu time spent up to now is 27.5 secs Computing kpt #: 335 total cpu time spent up to now is 27.5 secs Computing kpt #: 336 total cpu time spent up to now is 27.6 secs Computing kpt #: 337 total cpu time spent up to now is 27.7 secs Computing kpt #: 338 total cpu time spent up to now is 27.7 secs Computing kpt #: 339 total cpu time spent up to now is 27.8 secs Computing kpt #: 340 total cpu time spent up to now is 27.9 secs Computing kpt #: 341 total cpu time spent up to now is 27.9 secs Computing kpt #: 342 total cpu time spent up to now is 28.0 secs Computing kpt #: 343 total cpu time spent up to now is 28.1 secs Computing kpt #: 344 total cpu time spent up to now is 28.1 secs Computing kpt #: 345 total cpu time spent up to now is 28.2 secs Computing kpt #: 346 total cpu time spent up to now is 28.3 secs Computing kpt #: 347 total cpu time spent up to now is 28.4 secs Computing kpt #: 348 total cpu time spent up to now is 28.5 secs Computing kpt #: 349 total cpu time spent up to now is 28.6 secs Computing kpt #: 350 total cpu time spent up to now is 28.7 secs Computing kpt #: 351 total cpu time spent up to now is 28.8 secs Computing kpt #: 352 total cpu time spent up to now is 28.9 secs Computing kpt #: 353 total cpu time spent up to now is 28.9 secs Computing kpt #: 354 total cpu time spent up to now is 29.0 secs Computing kpt #: 355 total cpu time spent up to now is 29.1 secs Computing kpt #: 356 total cpu time spent up to now is 29.2 secs Computing kpt #: 357 total cpu time spent up to now is 29.2 secs Computing kpt #: 358 total cpu time spent up to now is 29.3 secs Computing kpt #: 359 total cpu time spent up to now is 29.4 secs Computing kpt #: 360 total cpu time spent up to now is 29.4 secs Computing kpt #: 361 total cpu time spent up to now is 29.5 secs Computing kpt #: 362 total cpu time spent up to now is 29.6 secs Computing kpt #: 363 total cpu time spent up to now is 29.7 secs Computing kpt #: 364 total cpu time spent up to now is 29.7 secs Computing kpt #: 365 total cpu time spent up to now is 29.8 secs Computing kpt #: 366 total cpu time spent up to now is 29.9 secs Computing kpt #: 367 total cpu time spent up to now is 30.0 secs Computing kpt #: 368 total cpu time spent up to now is 30.0 secs Computing kpt #: 369 total cpu time spent up to now is 30.1 secs Computing kpt #: 370 total cpu time spent up to now is 30.2 secs Computing kpt #: 371 total cpu time spent up to now is 30.3 secs Computing kpt #: 372 total cpu time spent up to now is 30.3 secs Computing kpt #: 373 total cpu time spent up to now is 30.4 secs Computing kpt #: 374 total cpu time spent up to now is 30.5 secs Computing kpt #: 375 total cpu time spent up to now is 30.6 secs Computing kpt #: 376 total cpu time spent up to now is 30.7 secs Computing kpt #: 377 total cpu time spent up to now is 30.8 secs Computing kpt #: 378 total cpu time spent up to now is 30.8 secs Computing kpt #: 379 total cpu time spent up to now is 30.9 secs Computing kpt #: 380 total cpu time spent up to now is 31.0 secs Computing kpt #: 381 total cpu time spent up to now is 31.1 secs Computing kpt #: 382 total cpu time spent up to now is 31.2 secs Computing kpt #: 383 total cpu time spent up to now is 31.3 secs Computing kpt #: 384 total cpu time spent up to now is 31.4 secs Computing kpt #: 385 total cpu time spent up to now is 31.6 secs Computing kpt #: 386 total cpu time spent up to now is 31.7 secs Computing kpt #: 387 total cpu time spent up to now is 31.8 secs Computing kpt #: 388 total cpu time spent up to now is 31.9 secs Computing kpt #: 389 total cpu time spent up to now is 31.9 secs Computing kpt #: 390 total cpu time spent up to now is 32.0 secs Computing kpt #: 391 total cpu time spent up to now is 32.0 secs Computing kpt #: 392 total cpu time spent up to now is 32.1 secs Computing kpt #: 393 total cpu time spent up to now is 32.2 secs Computing kpt #: 394 total cpu time spent up to now is 32.2 secs Computing kpt #: 395 total cpu time spent up to now is 32.3 secs Computing kpt #: 396 total cpu time spent up to now is 32.3 secs Computing kpt #: 397 total cpu time spent up to now is 32.4 secs Computing kpt #: 398 total cpu time spent up to now is 32.5 secs Computing kpt #: 399 total cpu time spent up to now is 32.5 secs Computing kpt #: 400 total cpu time spent up to now is 32.6 secs Computing kpt #: 401 total cpu time spent up to now is 32.7 secs Computing kpt #: 402 total cpu time spent up to now is 32.7 secs Computing kpt #: 403 total cpu time spent up to now is 32.8 secs Computing kpt #: 404 total cpu time spent up to now is 32.8 secs Computing kpt #: 405 total cpu time spent up to now is 32.9 secs Computing kpt #: 406 total cpu time spent up to now is 33.0 secs Computing kpt #: 407 total cpu time spent up to now is 33.0 secs Computing kpt #: 408 total cpu time spent up to now is 33.1 secs Computing kpt #: 409 total cpu time spent up to now is 33.2 secs Computing kpt #: 410 total cpu time spent up to now is 33.2 secs Computing kpt #: 411 total cpu time spent up to now is 33.3 secs Computing kpt #: 412 total cpu time spent up to now is 33.4 secs Computing kpt #: 413 total cpu time spent up to now is 33.4 secs Computing kpt #: 414 total cpu time spent up to now is 33.5 secs Computing kpt #: 415 total cpu time spent up to now is 33.6 secs Computing kpt #: 416 total cpu time spent up to now is 33.6 secs Computing kpt #: 417 total cpu time spent up to now is 33.7 secs Computing kpt #: 418 total cpu time spent up to now is 33.8 secs Computing kpt #: 419 total cpu time spent up to now is 33.8 secs Computing kpt #: 420 total cpu time spent up to now is 33.9 secs Computing kpt #: 421 total cpu time spent up to now is 34.0 secs Computing kpt #: 422 total cpu time spent up to now is 34.0 secs Computing kpt #: 423 total cpu time spent up to now is 34.1 secs Computing kpt #: 424 total cpu time spent up to now is 34.2 secs Computing kpt #: 425 total cpu time spent up to now is 34.2 secs Computing kpt #: 426 total cpu time spent up to now is 34.3 secs Computing kpt #: 427 total cpu time spent up to now is 34.4 secs Computing kpt #: 428 total cpu time spent up to now is 34.4 secs Computing kpt #: 429 total cpu time spent up to now is 34.5 secs Computing kpt #: 430 total cpu time spent up to now is 34.6 secs Computing kpt #: 431 total cpu time spent up to now is 34.6 secs Computing kpt #: 432 total cpu time spent up to now is 34.7 secs Computing kpt #: 433 total cpu time spent up to now is 34.7 secs Computing kpt #: 434 total cpu time spent up to now is 34.8 secs Computing kpt #: 435 total cpu time spent up to now is 34.9 secs Computing kpt #: 436 total cpu time spent up to now is 34.9 secs Computing kpt #: 437 total cpu time spent up to now is 35.0 secs Computing kpt #: 438 total cpu time spent up to now is 35.1 secs Computing kpt #: 439 total cpu time spent up to now is 35.1 secs Computing kpt #: 440 total cpu time spent up to now is 35.2 secs Computing kpt #: 441 total cpu time spent up to now is 35.3 secs Computing kpt #: 442 total cpu time spent up to now is 35.3 secs Computing kpt #: 443 total cpu time spent up to now is 35.4 secs Computing kpt #: 444 total cpu time spent up to now is 35.6 secs Computing kpt #: 445 total cpu time spent up to now is 35.8 secs Computing kpt #: 446 total cpu time spent up to now is 35.9 secs Computing kpt #: 447 total cpu time spent up to now is 36.1 secs Computing kpt #: 448 total cpu time spent up to now is 36.3 secs Computing kpt #: 449 total cpu time spent up to now is 36.5 secs Computing kpt #: 450 total cpu time spent up to now is 36.7 secs Computing kpt #: 451 total cpu time spent up to now is 36.8 secs Computing kpt #: 452 total cpu time spent up to now is 36.9 secs Computing kpt #: 453 total cpu time spent up to now is 37.0 secs Computing kpt #: 454 total cpu time spent up to now is 37.2 secs Computing kpt #: 455 total cpu time spent up to now is 37.3 secs Computing kpt #: 456 total cpu time spent up to now is 37.4 secs Computing kpt #: 457 total cpu time spent up to now is 37.4 secs Computing kpt #: 458 total cpu time spent up to now is 37.5 secs Computing kpt #: 459 total cpu time spent up to now is 37.6 secs Computing kpt #: 460 total cpu time spent up to now is 37.7 secs Computing kpt #: 461 total cpu time spent up to now is 37.8 secs Computing kpt #: 462 total cpu time spent up to now is 37.8 secs Computing kpt #: 463 total cpu time spent up to now is 37.9 secs Computing kpt #: 464 total cpu time spent up to now is 38.0 secs Computing kpt #: 465 total cpu time spent up to now is 38.0 secs Computing kpt #: 466 total cpu time spent up to now is 38.1 secs Computing kpt #: 467 total cpu time spent up to now is 38.2 secs Computing kpt #: 468 total cpu time spent up to now is 38.2 secs Computing kpt #: 469 total cpu time spent up to now is 38.3 secs Computing kpt #: 470 total cpu time spent up to now is 38.4 secs Computing kpt #: 471 total cpu time spent up to now is 38.4 secs Computing kpt #: 472 total cpu time spent up to now is 38.5 secs Computing kpt #: 473 total cpu time spent up to now is 38.5 secs Computing kpt #: 474 total cpu time spent up to now is 38.6 secs Computing kpt #: 475 total cpu time spent up to now is 38.7 secs Computing kpt #: 476 total cpu time spent up to now is 38.7 secs Computing kpt #: 477 total cpu time spent up to now is 38.8 secs Computing kpt #: 478 total cpu time spent up to now is 38.8 secs Computing kpt #: 479 total cpu time spent up to now is 38.9 secs Computing kpt #: 480 total cpu time spent up to now is 38.9 secs Computing kpt #: 481 total cpu time spent up to now is 39.0 secs Computing kpt #: 482 total cpu time spent up to now is 39.1 secs Computing kpt #: 483 total cpu time spent up to now is 39.1 secs Computing kpt #: 484 total cpu time spent up to now is 39.2 secs Computing kpt #: 485 total cpu time spent up to now is 39.2 secs Computing kpt #: 486 total cpu time spent up to now is 39.3 secs Computing kpt #: 487 total cpu time spent up to now is 39.4 secs Computing kpt #: 488 total cpu time spent up to now is 39.4 secs Computing kpt #: 489 total cpu time spent up to now is 39.5 secs Computing kpt #: 490 total cpu time spent up to now is 39.5 secs Computing kpt #: 491 total cpu time spent up to now is 39.6 secs Computing kpt #: 492 total cpu time spent up to now is 39.6 secs Computing kpt #: 493 total cpu time spent up to now is 39.7 secs ethr = 7.14E-08, avg # of iterations = 15.2 total cpu time spent up to now is 39.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 889 PWs) bands (ev): -1.7413 -1.7413 9.0634 9.0634 9.1102 9.1102 9.7342 9.7342 10.4487 10.4487 11.7667 11.7667 11.8257 11.8257 14.3242 14.3242 14.3965 14.3965 17.4686 17.4686 17.5123 17.5123 k = 0.0083 0.0048-0.0000 ( 889 PWs) bands (ev): -1.7401 -1.7401 9.0619 9.0619 9.1087 9.1087 9.7344 9.7344 10.4458 10.4458 11.7688 11.7688 11.8278 11.8278 14.3184 14.3184 14.3906 14.3906 17.4753 17.4753 17.5192 17.5192 k = 0.0167 0.0096-0.0000 ( 889 PWs) bands (ev): -1.7363 -1.7363 9.0567 9.0567 9.1047 9.1047 9.7351 9.7351 10.4372 10.4372 11.7739 11.7739 11.8352 11.8352 14.3009 14.3009 14.3734 14.3734 17.4946 17.4946 17.5403 17.5403 k = 0.0250 0.0144-0.0000 ( 881 PWs) bands (ev): -1.7300 -1.7300 9.0467 9.0467 9.0998 9.0998 9.7363 9.7363 10.4232 10.4232 11.7795 11.7795 11.8501 11.8501 14.2726 14.2726 14.3455 14.3455 17.5236 17.5236 17.5772 17.5772 k = 0.0333 0.0192-0.0000 ( 881 PWs) bands (ev): -1.7213 -1.7213 9.0300 9.0300 9.0952 9.0952 9.7379 9.7379 10.4043 10.4043 11.7833 11.7833 11.8741 11.8741 14.2338 14.2338 14.3075 14.3075 17.5598 17.5598 17.6307 17.6307 k = 0.0417 0.0241-0.0000 ( 881 PWs) bands (ev): -1.7100 -1.7100 9.0062 9.0062 9.0914 9.0914 9.7399 9.7399 10.3811 10.3811 11.7851 11.7851 11.9070 11.9070 14.1859 14.1859 14.2609 14.2609 17.6015 17.6015 17.6999 17.6999 k = 0.0500 0.0289-0.0000 ( 881 PWs) bands (ev): -1.6963 -1.6963 8.9755 8.9755 9.0885 9.0885 9.7424 9.7424 10.3544 10.3544 11.7853 11.7853 11.9476 11.9476 14.1298 14.1298 14.2069 14.2069 17.6478 17.6478 17.7834 17.7834 k = 0.0583 0.0337-0.0000 ( 881 PWs) bands (ev): -1.6800 -1.6800 8.9383 8.9383 9.0860 9.0860 9.7453 9.7453 10.3247 10.3247 11.7846 11.7846 11.9947 11.9947 14.0668 14.0668 14.1467 14.1467 17.6976 17.6976 17.8795 17.8795 k = 0.0667 0.0385-0.0000 ( 881 PWs) bands (ev): -1.6613 -1.6613 8.8947 8.8947 9.0836 9.0836 9.7488 9.7488 10.2926 10.2926 11.7830 11.7830 12.0474 12.0474 13.9981 13.9981 14.0817 14.0817 17.7495 17.7495 17.9868 17.9868 k = 0.0750 0.0433-0.0000 ( 881 PWs) bands (ev): -1.6400 -1.6400 8.8452 8.8452 9.0813 9.0813 9.7526 9.7526 10.2587 10.2587 11.7810 11.7810 12.1050 12.1050 13.9248 13.9248 14.0129 14.0129 17.8024 17.8024 18.1043 18.1043 k = 0.0833 0.0481-0.0000 ( 881 PWs) bands (ev): -1.6163 -1.6163 8.7896 8.7896 9.0788 9.0788 9.7568 9.7568 10.2235 10.2235 11.7784 11.7784 12.1669 12.1669 13.8479 13.8479 13.9413 13.9413 17.8552 17.8552 18.2308 18.2308 k = 0.0917 0.0529-0.0000 ( 875 PWs) bands (ev): -1.5901 -1.5901 8.7285 8.7285 9.0762 9.0762 9.7614 9.7614 10.1874 10.1874 11.7755 11.7755 12.2326 12.2326 13.7688 13.7688 13.8680 13.8680 17.9070 17.9070 18.3655 18.3655 k = 0.1000 0.0577-0.0000 ( 873 PWs) bands (ev): -1.5615 -1.5615 8.6616 8.6616 9.0734 9.0734 9.7663 9.7663 10.1508 10.1508 11.7722 11.7722 12.3016 12.3016 13.6881 13.6881 13.7934 13.7934 17.9571 17.9571 18.5076 18.5076 k = 0.1083 0.0625-0.0000 ( 871 PWs) bands (ev): -1.5303 -1.5303 8.5893 8.5893 9.0702 9.0702 9.7712 9.7712 10.1139 10.1139 11.7686 11.7686 12.3738 12.3738 13.6067 13.6067 13.7183 13.7183 18.0049 18.0049 18.6565 18.6565 k = 0.1167 0.0674-0.0000 ( 869 PWs) bands (ev): -1.4968 -1.4968 8.5115 8.5115 9.0668 9.0668 9.7763 9.7763 10.0769 10.0769 11.7647 11.7647 12.4485 12.4485 13.5254 13.5254 13.6433 13.6433 18.0501 18.0501 18.8114 18.8114 k = 0.1250 0.0722-0.0000 ( 873 PWs) bands (ev): -1.4607 -1.4607 8.4286 8.4286 9.0629 9.0629 9.7813 9.7813 10.0401 10.0401 11.7605 11.7605 12.5257 12.5257 13.4449 13.4449 13.5686 13.5686 18.0926 18.0926 18.9720 18.9720 k = 0.1333 0.0770-0.0000 ( 865 PWs) bands (ev): -1.4222 -1.4222 8.3408 8.3408 9.0587 9.0587 9.7862 9.7862 10.0039 10.0039 11.7561 11.7561 12.6052 12.6052 13.3659 13.3659 13.4950 13.4950 18.1323 18.1323 19.1378 19.1378 k = 0.1417 0.0818-0.0000 ( 865 PWs) bands (ev): -1.3813 -1.3813 8.2480 8.2480 9.0541 9.0541 9.7908 9.7908 9.9681 9.9681 11.7514 11.7514 12.6865 12.6865 13.2888 13.2888 13.4224 13.4224 18.1693 18.1693 19.3084 19.3084 k = 0.1500 0.0866-0.0000 ( 865 PWs) bands (ev): -1.3380 -1.3380 8.1507 8.1507 9.0490 9.0490 9.7949 9.7949 9.9332 9.9332 11.7466 11.7466 12.7696 12.7696 13.2142 13.2142 13.3512 13.3512 18.2037 18.2037 19.4835 19.4835 k = 0.1583 0.0914-0.0000 ( 865 PWs) bands (ev): -1.2923 -1.2923 8.0489 8.0489 9.0434 9.0434 9.7982 9.7982 9.8993 9.8993 11.7415 11.7415 12.8538 12.8538 13.1428 13.1428 13.2818 13.2818 18.2356 18.2356 19.6628 19.6628 k = 0.1667 0.0962-0.0000 ( 865 PWs) bands (ev): -1.2441 -1.2441 7.9429 7.9429 9.0374 9.0374 9.8000 9.8000 9.8672 9.8672 11.7363 11.7363 12.9371 12.9371 13.0768 13.0768 13.2143 13.2143 18.2653 18.2653 19.8460 19.8460 k = 0.1750 0.1010-0.0000 ( 863 PWs) bands (ev): -1.1936 -1.1936 7.8330 7.8330 9.0308 9.0308 9.7980 9.7980 9.8392 9.8392 11.7309 11.7309 12.9853 12.9853 13.0507 13.0507 13.1491 13.1491 18.2929 18.2929 20.0327 20.0327 k = 0.1833 0.1058-0.0000 ( 859 PWs) bands (ev): -1.1406 -1.1406 7.7193 7.7193 9.0239 9.0239 9.7846 9.7846 9.8228 9.8228 11.7254 11.7254 12.9366 12.9366 13.0846 13.0846 13.1278 13.1278 18.3186 18.3186 20.2169 20.2169 k = 0.1917 0.1107-0.0000 ( 857 PWs) bands (ev): -1.0853 -1.0853 7.6020 7.6020 9.0163 9.0163 9.7594 9.7594 9.8181 9.8181 11.7198 11.7198 12.8795 12.8795 13.0245 13.0245 13.2161 13.2161 18.3427 18.3427 20.2429 20.2429 k = 0.2000 0.1155-0.0000 ( 857 PWs) bands (ev): -1.0277 -1.0277 7.4814 7.4814 9.0083 9.0083 9.7312 9.7312 9.8166 9.8166 11.7140 11.7140 12.8250 12.8250 12.9662 12.9662 13.3074 13.3074 18.3651 18.3651 20.2533 20.2533 k = 0.2083 0.1203-0.0000 ( 853 PWs) bands (ev): -0.9677 -0.9677 7.3578 7.3578 8.9997 8.9997 9.7029 9.7029 9.8152 9.8152 11.7083 11.7083 12.7739 12.7739 12.9105 12.9105 13.4003 13.4003 18.3862 18.3862 20.2634 20.2634 k = 0.2167 0.1251-0.0000 ( 855 PWs) bands (ev): -0.9054 -0.9054 7.2312 7.2312 8.9906 8.9906 9.6751 9.6751 9.8132 9.8132 11.7023 11.7023 12.7264 12.7264 12.8574 12.8574 13.4942 13.4942 18.4061 18.4061 20.2735 20.2735 k = 0.2250 0.1299-0.0000 ( 855 PWs) bands (ev): -0.8407 -0.8407 7.1021 7.1021 8.9809 8.9809 9.6481 9.6481 9.8103 9.8103 11.6962 11.6962 12.6827 12.6827 12.8071 12.8071 13.5892 13.5892 18.4248 18.4248 20.2835 20.2835 k = 0.2333 0.1347-0.0000 ( 855 PWs) bands (ev): -0.7738 -0.7738 6.9706 6.9706 8.9708 8.9708 9.6221 9.6221 9.8063 9.8063 11.6901 11.6901 12.6427 12.6427 12.7598 12.7598 13.6851 13.6851 18.4426 18.4426 20.2931 20.2931 k = 0.2417 0.1395-0.0000 ( 855 PWs) bands (ev): -0.7045 -0.7045 6.8368 6.8368 8.9602 8.9602 9.5970 9.5970 9.8012 9.8012 11.6840 11.6840 12.6061 12.6061 12.7155 12.7155 13.7817 13.7817 18.4594 18.4594 20.2416 20.2416 k = 0.2500 0.1443-0.0000 ( 855 PWs) bands (ev): -0.6330 -0.6330 6.7011 6.7011 8.9492 8.9492 9.5730 9.5730 9.7950 9.7950 11.6778 11.6778 12.5727 12.5727 12.6745 12.6745 13.8790 13.8790 18.4753 18.4753 20.1275 20.1275 k = 0.2583 0.1491-0.0000 ( 855 PWs) bands (ev): -0.5593 -0.5593 6.5636 6.5636 8.9377 8.9377 9.5499 9.5499 9.7876 9.7876 11.6716 11.6716 12.5421 12.5421 12.6372 12.6372 13.9768 13.9768 18.4905 18.4905 20.0133 20.0133 k = 0.2667 0.1540-0.0000 ( 859 PWs) bands (ev): -0.4833 -0.4833 6.4245 6.4245 8.9259 8.9259 9.5279 9.5279 9.7792 9.7792 11.6655 11.6655 12.5135 12.5135 12.6038 12.6038 14.0752 14.0752 18.5050 18.5050 19.8995 19.8995 k = 0.2750 0.1588-0.0000 ( 863 PWs) bands (ev): -0.4051 -0.4051 6.2840 6.2840 8.9137 8.9137 9.5068 9.5068 9.7696 9.7696 11.6593 11.6593 12.4865 12.4865 12.5749 12.5749 14.1740 14.1740 18.5188 18.5188 19.7863 19.7863 k = 0.2833 0.1636-0.0000 ( 867 PWs) bands (ev): -0.3247 -0.3247 6.1424 6.1424 8.9013 8.9013 9.4866 9.4866 9.7591 9.7591 11.6532 11.6532 12.4606 12.4606 12.5509 12.5509 14.2730 14.2730 18.5321 18.5321 19.6739 19.6739 k = 0.2917 0.1684-0.0000 ( 867 PWs) bands (ev): -0.2421 -0.2421 5.9997 5.9997 8.8886 8.8886 9.4676 9.4676 9.7477 9.7477 11.6473 11.6473 12.4353 12.4353 12.5318 12.5318 14.3723 14.3723 18.5447 18.5447 19.5623 19.5623 k = 0.3000 0.1732-0.0000 ( 869 PWs) bands (ev): -0.1573 -0.1573 5.8562 5.8562 8.8758 8.8758 9.4494 9.4494 9.7355 9.7355 11.6414 11.6414 12.4107 12.4107 12.5173 12.5173 14.4718 14.4718 18.5569 18.5569 19.4515 19.4515 k = 0.3083 0.1780-0.0000 ( 869 PWs) bands (ev): -0.0704 -0.0704 5.7120 5.7120 8.8628 8.8628 9.4323 9.4323 9.7226 9.7226 11.6356 11.6356 12.3869 12.3869 12.5071 12.5071 14.5714 14.5714 18.5685 18.5685 19.3418 19.3418 k = 0.3167 0.1828-0.0000 ( 869 PWs) bands (ev): 0.0186 0.0186 5.5673 5.5673 8.8498 8.8498 9.4161 9.4161 9.7091 9.7091 11.6299 11.6299 12.3641 12.3641 12.5006 12.5006 14.6710 14.6710 18.5796 18.5796 19.2331 19.2331 k = 0.3250 0.1876-0.0000 ( 869 PWs) bands (ev): 0.1098 0.1098 5.4222 5.4222 8.8368 8.8368 9.4008 9.4008 9.6952 9.6952 11.6244 11.6244 12.3425 12.3425 12.4971 12.4971 14.7705 14.7705 18.5902 18.5902 19.1256 19.1256 k = 0.3333 0.1925-0.0000 ( 867 PWs) bands (ev): 0.2030 0.2030 5.2768 5.2768 8.8239 8.8239 9.3864 9.3864 9.6811 9.6811 11.6190 11.6190 12.3223 12.3223 12.4963 12.4963 14.8699 14.8699 18.6004 18.6004 19.0192 19.0192 k = 0.3417 0.1973-0.0000 ( 863 PWs) bands (ev): 0.2982 0.2982 5.1313 5.1313 8.8111 8.8111 9.3730 9.3730 9.6666 9.6666 11.6139 11.6139 12.3036 12.3036 12.4978 12.4978 14.9689 14.9689 18.6102 18.6102 18.9141 18.9141 k = 0.3500 0.2021-0.0000 ( 867 PWs) bands (ev): 0.3955 0.3955 4.9858 4.9858 8.7985 8.7985 9.3602 9.3602 9.6520 9.6520 11.6088 11.6088 12.2862 12.2862 12.5011 12.5011 15.0675 15.0675 18.6195 18.6195 18.8102 18.8102 k = 0.3583 0.2069-0.0000 ( 867 PWs) bands (ev): 0.4948 0.4948 4.8404 4.8404 8.7861 8.7861 9.3484 9.3484 9.6375 9.6375 11.6039 11.6039 12.2702 12.2702 12.5061 12.5061 15.1657 15.1657 18.6284 18.6284 18.7077 18.7077 k = 0.3667 0.2117-0.0000 ( 867 PWs) bands (ev): 0.5961 0.5961 4.6952 4.6952 8.7741 8.7741 9.3375 9.3375 9.6232 9.6232 11.5993 11.5993 12.2556 12.2556 12.5124 12.5124 15.2633 15.2633 18.6065 18.6065 18.6369 18.6369 k = 0.3750 0.2165-0.0000 ( 867 PWs) bands (ev): 0.6993 0.6993 4.5504 4.5504 8.7625 8.7625 9.3273 9.3273 9.6091 9.6091 11.5948 11.5948 12.2423 12.2423 12.5197 12.5197 15.3602 15.3602 18.5068 18.5068 18.6448 18.6448 k = 0.3833 0.2213-0.0000 ( 862 PWs) bands (ev): 0.8045 0.8045 4.4060 4.4060 8.7513 8.7513 9.3180 9.3180 9.5955 9.5955 11.5907 11.5907 12.2302 12.2302 12.5279 12.5279 15.4562 15.4562 18.4086 18.4086 18.6524 18.6524 k = 0.3917 0.2261-0.0000 ( 860 PWs) bands (ev): 0.9116 0.9116 4.2621 4.2621 8.7406 8.7406 9.3094 9.3094 9.5824 9.5824 11.5867 11.5867 12.2194 12.2194 12.5365 12.5365 15.5512 15.5512 18.3121 18.3121 18.6596 18.6596 k = 0.4000 0.2309-0.0000 ( 860 PWs) bands (ev): 1.0205 1.0205 4.1189 4.1189 8.7305 8.7305 9.3015 9.3015 9.5698 9.5698 11.5830 11.5830 12.2096 12.2096 12.5453 12.5453 15.6450 15.6450 18.2172 18.2172 18.6662 18.6662 k = 0.4083 0.2358-0.0000 ( 860 PWs) bands (ev): 1.1312 1.1312 3.9764 3.9764 8.7210 8.7210 9.2942 9.2942 9.5579 9.5579 11.5795 11.5795 12.2009 12.2009 12.5543 12.5543 15.7373 15.7373 18.1242 18.1242 18.6723 18.6723 k = 0.4167 0.2406-0.0000 ( 860 PWs) bands (ev): 1.2437 1.2437 3.8348 3.8348 8.7121 8.7121 9.2877 9.2877 9.5468 9.5468 11.5763 11.5763 12.1932 12.1932 12.5632 12.5632 15.8279 15.8279 18.0333 18.0333 18.6780 18.6780 k = 0.4250 0.2454-0.0000 ( 856 PWs) bands (ev): 1.3579 1.3579 3.6941 3.6941 8.7040 8.7040 9.2820 9.2820 9.5365 9.5365 11.5735 11.5735 12.1865 12.1865 12.5718 12.5718 15.9164 15.9164 17.9449 17.9449 18.6832 18.6832 k = 0.4333 0.2502-0.0000 ( 860 PWs) bands (ev): 1.4738 1.4738 3.5544 3.5544 8.6965 8.6965 9.2768 9.2768 9.5270 9.5270 11.5709 11.5709 12.1804 12.1804 12.5799 12.5799 16.0022 16.0022 17.8592 17.8592 18.6878 18.6878 k = 0.4417 0.2550-0.0000 ( 860 PWs) bands (ev): 1.5913 1.5913 3.4158 3.4158 8.6899 8.6899 9.2723 9.2723 9.5186 9.5186 11.5685 11.5685 12.1753 12.1753 12.5874 12.5874 16.0848 16.0848 17.7771 17.7771 18.6920 18.6920 k = 0.4500 0.2598-0.0000 ( 864 PWs) bands (ev): 1.7103 1.7103 3.2784 3.2784 8.6841 8.6841 9.2682 9.2682 9.5111 9.5111 11.5665 11.5665 12.1709 12.1709 12.5942 12.5942 16.1631 16.1631 17.6992 17.6992 18.6956 18.6956 k = 0.4583 0.2646-0.0000 ( 864 PWs) bands (ev): 1.8306 1.8306 3.1425 3.1425 8.6791 8.6791 9.2649 9.2649 9.5048 9.5048 11.5648 11.5648 12.1674 12.1674 12.6001 12.6001 16.2358 16.2358 17.6269 17.6269 18.6987 18.6987 k = 0.4667 0.2694-0.0000 ( 864 PWs) bands (ev): 1.9520 1.9520 3.0084 3.0084 8.6750 8.6750 9.2623 9.2623 9.4995 9.4995 11.5633 11.5633 12.1645 12.1645 12.6052 12.6052 16.3013 16.3013 17.5618 17.5618 18.7012 18.7012 k = 0.4750 0.2742-0.0000 ( 864 PWs) bands (ev): 2.0738 2.0738 2.8766 2.8766 8.6718 8.6718 9.2602 9.2602 9.4954 9.4954 11.5622 11.5622 12.1623 12.1623 12.6091 12.6091 16.3572 16.3572 17.5063 17.5063 18.7032 18.7032 k = 0.4833 0.2791-0.0000 ( 864 PWs) bands (ev): 2.1946 2.1946 2.7487 2.7487 8.6695 8.6695 9.2587 9.2587 9.4925 9.4925 11.5614 11.5614 12.1607 12.1607 12.6120 12.6120 16.4006 16.4006 17.4632 17.4632 18.7046 18.7046 k = 0.4917 0.2839-0.0000 ( 872 PWs) bands (ev): 2.3078 2.3078 2.6311 2.6311 8.6681 8.6681 9.2576 9.2576 9.4906 9.4906 11.5610 11.5610 12.1597 12.1597 12.6136 12.6136 16.4284 16.4284 17.4356 17.4356 18.7054 18.7054 k = 0.5000 0.2887-0.0000 ( 876 PWs) bands (ev): 2.3726 2.3726 2.5649 2.5649 8.6677 8.6677 9.2572 9.2572 9.4899 9.4899 11.5608 11.5608 12.1594 12.1594 12.6140 12.6140 16.4380 16.4380 17.4261 17.4261 18.7057 18.7057 k = 0.5000 0.2887-0.0000 ( 876 PWs) bands (ev): 2.3726 2.3726 2.5649 2.5649 8.6677 8.6677 9.2572 9.2572 9.4899 9.4899 11.5608 11.5608 12.1594 12.1594 12.6140 12.6140 16.4380 16.4380 17.4261 17.4261 18.7057 18.7057 k = 0.4952 0.2969-0.0000 ( 872 PWs) bands (ev): 2.3735 2.3735 2.5661 2.5661 8.6479 8.6479 9.2581 9.2581 9.5071 9.5071 11.5587 11.5587 12.1590 12.1590 12.6136 12.6136 16.4408 16.4408 17.4262 17.4262 18.7108 18.7108 k = 0.4905 0.3052-0.0000 ( 872 PWs) bands (ev): 2.3762 2.3762 2.5698 2.5698 8.5928 8.5928 9.2606 9.2606 9.5538 9.5538 11.5522 11.5522 12.1576 12.1576 12.6118 12.6118 16.4492 16.4492 17.4265 17.4265 18.7261 18.7261 k = 0.4857 0.3134-0.0000 ( 872 PWs) bands (ev): 2.3806 2.3806 2.5760 2.5760 8.5114 8.5114 9.2648 9.2648 9.6214 9.6214 11.5416 11.5416 12.1554 12.1554 12.6089 12.6089 16.4631 16.4631 17.4269 17.4269 18.7515 18.7515 k = 0.4810 0.3217-0.0000 ( 874 PWs) bands (ev): 2.3868 2.3868 2.5846 2.5846 8.4121 8.4121 9.2706 9.2706 9.7015 9.7015 11.5269 11.5269 12.1523 12.1523 12.6048 12.6048 16.4824 16.4824 17.4276 17.4276 18.7868 18.7868 k = 0.4762 0.3299-0.0000 ( 874 PWs) bands (ev): 2.3948 2.3948 2.5956 2.5956 8.3007 8.3007 9.2779 9.2779 9.7887 9.7887 11.5082 11.5082 12.1484 12.1484 12.5995 12.5995 16.5068 16.5068 17.4285 17.4285 18.8320 18.8320 k = 0.4714 0.3382-0.0000 ( 870 PWs) bands (ev): 2.4045 2.4045 2.6091 2.6091 8.1807 8.1807 9.2869 9.2869 9.8793 9.8793 11.4858 11.4858 12.1439 12.1439 12.5930 12.5930 16.5362 16.5362 17.4296 17.4296 18.8869 18.8869 k = 0.4667 0.3464-0.0000 ( 870 PWs) bands (ev): 2.4160 2.4160 2.6249 2.6249 8.0544 8.0544 9.2975 9.2975 9.9711 9.9711 11.4597 11.4597 12.1383 12.1383 12.5854 12.5854 16.5703 16.5703 17.4309 17.4309 18.9512 18.9512 k = 0.4619 0.3547-0.0000 ( 866 PWs) bands (ev): 2.4293 2.4293 2.6432 2.6432 7.9233 7.9233 9.3099 9.3099 10.0630 10.0630 11.4303 11.4303 12.1321 12.1321 12.5766 12.5766 16.6088 16.6088 17.4325 17.4325 19.0247 19.0247 k = 0.4571 0.3629-0.0000 ( 870 PWs) bands (ev): 2.4444 2.4444 2.6639 2.6639 7.7885 7.7885 9.3236 9.3236 10.1539 10.1539 11.3975 11.3975 12.1249 12.1249 12.5666 12.5666 16.6513 16.6513 17.4343 17.4343 19.1071 19.1071 k = 0.4524 0.3712-0.0000 ( 870 PWs) bands (ev): 2.4612 2.4612 2.6869 2.6869 7.6506 7.6506 9.3389 9.3389 10.2434 10.2434 11.3620 11.3620 12.1172 12.1172 12.5555 12.5555 16.6974 16.6974 17.4364 17.4364 19.1979 19.1979 k = 0.4476 0.3794-0.0000 ( 866 PWs) bands (ev): 2.4798 2.4798 2.7123 2.7123 7.5103 7.5103 9.3557 9.3557 10.3315 10.3315 11.3239 11.3239 12.1089 12.1089 12.5432 12.5432 16.7469 16.7469 17.4387 17.4387 19.2969 19.2969 k = 0.4429 0.3876-0.0000 ( 862 PWs) bands (ev): 2.5002 2.5002 2.7400 2.7400 7.3679 7.3679 9.3742 9.3742 10.4174 10.4174 11.2835 11.2835 12.1000 12.1000 12.5299 12.5299 16.7992 16.7992 17.4414 17.4414 19.4035 19.4035 k = 0.4381 0.3959-0.0000 ( 866 PWs) bands (ev): 2.5224 2.5224 2.7699 2.7699 7.2238 7.2238 9.3941 9.3941 10.5010 10.5010 11.2409 11.2409 12.0904 12.0904 12.5153 12.5153 16.8540 16.8540 17.4444 17.4444 19.5174 19.5174 k = 0.4333 0.4041-0.0000 ( 866 PWs) bands (ev): 2.5463 2.5463 2.8020 2.8020 7.0784 7.0784 9.4155 9.4155 10.5827 10.5827 11.1966 11.1966 12.0804 12.0804 12.4994 12.4994 16.9107 16.9107 17.4478 17.4478 19.6379 19.6379 k = 0.4286 0.4124-0.0000 ( 870 PWs) bands (ev): 2.5720 2.5720 2.8364 2.8364 6.9319 6.9319 9.4382 9.4382 10.6620 10.6620 11.1509 11.1509 12.0699 12.0699 12.4825 12.4825 16.9690 16.9690 17.4515 17.4515 19.7645 19.7645 k = 0.4238 0.4206-0.0000 ( 874 PWs) bands (ev): 2.5994 2.5994 2.8728 2.8728 6.7847 6.7847 9.4625 9.4625 10.7384 10.7384 11.1043 11.1043 12.0590 12.0590 12.4643 12.4643 17.0283 17.0283 17.4557 17.4557 19.8967 19.8967 k = 0.4190 0.4289-0.0000 ( 876 PWs) bands (ev): 2.6286 2.6286 2.9113 2.9113 6.6369 6.6369 9.4881 9.4881 10.8116 10.8116 11.0578 11.0578 12.0480 12.0480 12.4450 12.4450 17.0882 17.0882 17.4603 17.4603 20.0336 20.0336 k = 0.4143 0.4371-0.0000 ( 876 PWs) bands (ev): 2.6596 2.6596 2.9518 2.9518 6.4890 6.4890 9.5152 9.5152 10.8777 10.8777 11.0157 11.0157 12.0366 12.0366 12.4246 12.4246 17.1481 17.1481 17.4654 17.4654 20.1745 20.1745 k = 0.4095 0.4454-0.0000 ( 876 PWs) bands (ev): 2.6924 2.6924 2.9942 2.9942 6.3410 6.3410 9.5436 9.5436 10.9117 10.9117 11.0028 11.0028 12.0249 12.0249 12.4031 12.4031 17.2076 17.2076 17.4711 17.4711 20.3186 20.3186 k = 0.4048 0.4536-0.0000 ( 870 PWs) bands (ev): 2.7269 2.7269 3.0383 3.0383 6.1933 6.1933 9.5735 9.5735 10.8837 10.8837 11.0497 11.0497 12.0132 12.0132 12.3804 12.3804 17.2660 17.2660 17.4773 17.4773 20.4646 20.4646 k = 0.4000 0.4619-0.0000 ( 870 PWs) bands (ev): 2.7632 2.7632 3.0840 3.0840 6.0461 6.0461 9.6045 9.6045 10.8373 10.8373 11.1125 11.1125 12.0013 12.0013 12.3567 12.3567 17.3229 17.3229 17.4842 17.4842 20.6115 20.6115 k = 0.3952 0.4701-0.0000 ( 870 PWs) bands (ev): 2.8013 2.8013 3.1311 3.1311 5.8997 5.8997 9.6367 9.6367 10.7873 10.7873 11.1768 11.1768 11.9895 11.9895 12.3318 12.3318 17.3775 17.3775 17.4919 17.4919 20.7577 20.7577 k = 0.3905 0.4784-0.0000 ( 870 PWs) bands (ev): 2.8411 2.8411 3.1793 3.1793 5.7546 5.7546 9.6701 9.6701 10.7362 10.7362 11.2403 11.2403 11.9777 11.9777 12.3059 12.3059 17.4291 17.4291 17.5007 17.5007 20.9015 20.9015 k = 0.3857 0.4866-0.0000 ( 870 PWs) bands (ev): 2.8827 2.8827 3.2284 3.2284 5.6110 5.6110 9.7046 9.7046 10.6846 10.6846 11.3026 11.3026 11.9660 11.9660 12.2789 12.2789 17.4758 17.4758 17.5118 17.5118 21.0408 21.0408 k = 0.3810 0.4949-0.0000 ( 866 PWs) bands (ev): 2.9260 2.9260 3.2779 3.2779 5.4697 5.4697 9.7404 9.7404 10.6331 10.6331 11.3635 11.3635 11.9546 11.9546 12.2508 12.2508 17.5086 17.5086 17.5340 17.5340 21.1725 21.1725 k = 0.3762 0.5031-0.0000 ( 870 PWs) bands (ev): 2.9711 2.9711 3.3271 3.3271 5.3311 5.3311 9.7770 9.7770 10.5816 10.5816 11.4227 11.4227 11.9432 11.9432 12.2218 12.2218 17.5238 17.5238 17.5702 17.5702 21.2625 21.2625 k = 0.3714 0.5114-0.0000 ( 870 PWs) bands (ev): 3.0179 3.0179 3.3754 3.3754 5.1963 5.1963 9.8148 9.8148 10.5305 10.5305 11.4803 11.4803 11.9322 11.9322 12.1918 12.1918 17.5361 17.5361 17.6053 17.6053 21.3083 21.3083 k = 0.3667 0.5196-0.0000 ( 872 PWs) bands (ev): 3.0665 3.0665 3.4214 3.4214 5.0665 5.0665 9.8534 9.8534 10.4799 10.4799 11.5361 11.5361 11.9218 11.9218 12.1608 12.1608 17.5487 17.5487 17.6358 17.6358 21.3529 21.3529 k = 0.3619 0.5279-0.0000 ( 868 PWs) bands (ev): 3.1169 3.1169 3.4637 3.4637 4.9432 4.9432 9.8930 9.8930 10.4300 10.4300 11.5900 11.5900 11.9123 11.9123 12.1290 12.1290 17.5619 17.5619 17.6607 17.6607 21.3964 21.3964 k = 0.3571 0.5361-0.0000 ( 868 PWs) bands (ev): 3.1689 3.1689 3.4997 3.4997 4.8291 4.8291 9.9333 9.9333 10.3808 10.3808 11.6418 11.6418 11.9034 11.9034 12.0964 12.0964 17.5761 17.5761 17.6795 17.6795 21.4387 21.4387 k = 0.3524 0.5444-0.0000 ( 868 PWs) bands (ev): 3.2227 3.2227 3.5264 3.5264 4.7273 4.7273 9.9743 9.9743 10.3325 10.3325 11.6908 11.6908 11.8958 11.8958 12.0632 12.0632 17.5912 17.5912 17.6917 17.6917 21.4796 21.4796 k = 0.3476 0.5526-0.0000 ( 868 PWs) bands (ev): 3.2782 3.2782 3.5394 3.5394 4.6421 4.6421 10.0159 10.0159 10.2852 10.2852 11.7359 11.7359 11.8907 11.8907 12.0296 12.0296 17.6073 17.6073 17.6970 17.6970 21.5186 21.5186 k = 0.3429 0.5609-0.0000 ( 864 PWs) bands (ev): 3.3354 3.3354 3.5341 3.5341 4.5783 4.5783 10.0577 10.0577 10.2394 10.2394 11.7742 11.7742 11.8906 11.8906 11.9959 11.9959 17.6244 17.6244 17.6954 17.6954 21.5555 21.5555 k = 0.3381 0.5691-0.0000 ( 864 PWs) bands (ev): 3.3941 3.3941 3.5070 3.5070 4.5395 4.5395 10.0988 10.0988 10.1959 10.1959 11.7995 11.7995 11.9005 11.9005 11.9634 11.9634 17.6417 17.6417 17.6874 17.6874 21.5899 21.5899 k = 0.3333 0.5774-0.0000 ( 864 PWs) bands (ev): 3.4459 3.4459 3.4653 3.4653 4.5270 4.5270 10.1268 10.1268 10.1671 10.1671 11.8074 11.8074 11.9156 11.9156 11.9412 11.9412 17.6529 17.6529 17.6792 17.6792 21.6219 21.6230 k = 0.3333 0.5774-0.0000 ( 864 PWs) bands (ev): 3.4459 3.4459 3.4653 3.4653 4.5270 4.5270 10.1268 10.1268 10.1671 10.1671 11.8074 11.8074 11.9156 11.9156 11.9412 11.9412 17.6529 17.6529 17.6792 17.6792 21.6205 21.6231 k = 0.3285 0.5690-0.0000 ( 864 PWs) bands (ev): 3.3823 3.3823 3.5197 3.5197 4.5387 4.5387 10.0986 10.0986 10.1961 10.1961 11.8010 11.8010 11.8966 11.8966 11.9657 11.9657 17.6375 17.6375 17.6915 17.6915 21.5875 21.5875 k = 0.3237 0.5606-0.0000 ( 864 PWs) bands (ev): 3.2930 3.2930 3.5844 3.5844 4.5707 4.5707 10.0579 10.0579 10.2393 10.2393 11.7834 11.7834 11.8747 11.8747 12.0027 12.0027 17.6064 17.6064 17.7133 17.7133 21.5476 21.5476 k = 0.3188 0.5522-0.0000 ( 864 PWs) bands (ev): 3.1908 3.1908 3.6512 3.6512 4.6185 4.6185 10.0172 10.0172 10.2841 10.2841 11.7563 11.7563 11.8594 11.8594 12.0408 12.0408 17.5667 17.5667 17.7378 17.7378 21.5037 21.5037 k = 0.3140 0.5439-0.0000 ( 868 PWs) bands (ev): 3.0800 3.0800 3.7197 3.7197 4.6780 4.6780 9.9774 9.9774 10.3294 10.3294 11.7224 11.7224 11.8496 11.8496 12.0786 12.0786 17.5193 17.5193 17.7644 17.7644 21.4568 21.4568 k = 0.3092 0.5355-0.0000 ( 868 PWs) bands (ev): 2.9634 2.9634 3.7900 3.7900 4.7466 4.7466 9.9390 9.9390 10.3752 10.3752 11.6845 11.6845 11.8435 11.8435 12.1152 12.1152 17.4648 17.4648 17.7929 17.7929 21.4081 21.4081 k = 0.3043 0.5271-0.0000 ( 876 PWs) bands (ev): 2.8431 2.8431 3.8619 3.8619 4.8220 4.8220 9.9016 9.9016 10.4211 10.4211 11.6439 11.6439 11.8397 11.8397 12.1502 12.1502 17.4036 17.4036 17.8233 17.8233 21.3582 21.3582 k = 0.2995 0.5188-0.0000 ( 876 PWs) bands (ev): 2.7204 2.7204 3.9357 3.9357 4.9030 4.9030 9.8659 9.8659 10.4670 10.4670 11.6019 11.6019 11.8378 11.8378 12.1838 12.1838 17.3361 17.3361 17.8556 17.8556 21.3078 21.3078 k = 0.2947 0.5104-0.0000 ( 876 PWs) bands (ev): 2.5965 2.5965 4.0110 4.0110 4.9885 4.9885 9.8316 9.8316 10.5129 10.5129 11.5587 11.5587 11.8374 11.8374 12.2158 12.2158 17.2628 17.2628 17.8900 17.8900 21.2573 21.2573 k = 0.2899 0.5020-0.0000 ( 876 PWs) bands (ev): 2.4719 2.4719 4.0881 4.0881 5.0777 5.0777 9.7992 9.7992 10.5585 10.5585 11.5146 11.5146 11.8383 11.8383 12.2459 12.2459 17.1841 17.1841 17.9264 17.9264 21.2071 21.2071 k = 0.2850 0.4937-0.0000 ( 876 PWs) bands (ev): 2.3473 2.3473 4.1668 4.1668 5.1701 5.1701 9.7681 9.7681 10.6040 10.6040 11.4698 11.4698 11.8406 11.8406 12.2742 12.2742 17.1004 17.1004 17.9650 17.9650 21.1575 21.1575 k = 0.2802 0.4853-0.0000 ( 874 PWs) bands (ev): 2.2231 2.2231 4.2472 4.2472 5.2653 5.2653 9.7387 9.7387 10.6491 10.6491 11.4244 11.4244 11.8442 11.8442 12.3008 12.3008 17.0123 17.0123 18.0058 18.0058 21.1088 21.1088 k = 0.2754 0.4769-0.0000 ( 874 PWs) bands (ev): 2.0994 2.0994 4.3291 4.3291 5.3630 5.3630 9.7109 9.7109 10.6938 10.6938 11.3785 11.3785 11.8490 11.8490 12.3254 12.3254 16.9201 16.9201 18.0489 18.0489 21.0612 21.0612 k = 0.2705 0.4686-0.0000 ( 874 PWs) bands (ev): 1.9766 1.9766 4.4127 4.4127 5.4628 5.4628 9.6846 9.6846 10.7380 10.7380 11.3324 11.3324 11.8552 11.8552 12.3482 12.3482 16.8242 16.8242 18.0943 18.0943 21.0148 21.0148 k = 0.2657 0.4602-0.0000 ( 874 PWs) bands (ev): 1.8548 1.8548 4.4978 4.4978 5.5646 5.5646 9.6601 9.6601 10.7814 10.7814 11.2860 11.2860 11.8627 11.8627 12.3691 12.3691 16.7251 16.7251 18.1421 18.1421 20.9699 20.9699 k = 0.2609 0.4518-0.0000 ( 870 PWs) bands (ev): 1.7343 1.7343 4.5845 4.5845 5.6681 5.6681 9.6374 9.6374 10.8240 10.8240 11.2397 11.2397 11.8715 11.8715 12.3883 12.3883 16.6232 16.6232 18.1924 18.1924 20.9264 20.9264 k = 0.2560 0.4435-0.0000 ( 866 PWs) bands (ev): 1.6151 1.6151 4.6727 4.6727 5.7732 5.7732 9.6163 9.6163 10.8655 10.8655 11.1936 11.1936 11.8818 11.8818 12.4058 12.4058 16.5188 16.5188 18.2452 18.2452 20.8845 20.8845 k = 0.2512 0.4351-0.0000 ( 866 PWs) bands (ev): 1.4973 1.4973 4.7624 4.7624 5.8797 5.8797 9.5968 9.5968 10.9049 10.9049 11.1484 11.1484 11.8934 11.8934 12.4215 12.4215 16.4122 16.4122 18.3005 18.3005 20.8442 20.8442 k = 0.2464 0.4267-0.0000 ( 868 PWs) bands (ev): 1.3810 1.3810 4.8535 4.8535 5.9873 5.9873 9.5790 9.5790 10.9407 10.9407 11.1061 11.1061 11.9063 11.9063 12.4356 12.4356 16.3037 16.3037 18.3585 18.3585 20.8055 20.8055 k = 0.2415 0.4184-0.0000 ( 868 PWs) bands (ev): 1.2663 1.2663 4.9461 4.9461 6.0961 6.0961 9.5630 9.5630 10.9661 10.9661 11.0733 11.0733 11.9207 11.9207 12.4482 12.4482 16.1937 16.1937 18.4191 18.4191 20.7685 20.7685 k = 0.2367 0.4100-0.0000 ( 868 PWs) bands (ev): 1.1532 1.1532 5.0401 5.0401 6.2058 6.2058 9.5487 9.5487 10.9624 10.9624 11.0686 11.0686 11.9366 11.9366 12.4595 12.4595 16.0823 16.0823 18.4823 18.4823 20.7331 20.7331 k = 0.2319 0.4016-0.0000 ( 866 PWs) bands (ev): 1.0420 1.0420 5.1353 5.1353 6.3162 6.3162 9.5362 9.5362 10.9300 10.9300 11.0918 11.0918 11.9539 11.9539 12.4695 12.4695 15.9699 15.9699 18.5482 18.5482 20.6993 20.6993 k = 0.2271 0.3933-0.0000 ( 866 PWs) bands (ev): 0.9324 0.9324 5.2319 5.2319 6.4272 6.4272 9.5253 9.5253 10.8878 10.8878 11.1238 11.1238 11.9727 11.9727 12.4784 12.4784 15.8567 15.8567 18.6168 18.6168 20.6669 20.6670 k = 0.2222 0.3849-0.0000 ( 866 PWs) bands (ev): 0.8247 0.8247 5.3298 5.3298 6.5386 6.5386 9.5163 9.5163 10.8429 10.8429 11.1577 11.1577 11.9930 11.9930 12.4863 12.4863 15.7429 15.7429 18.6881 18.6881 20.6360 20.6360 k = 0.2174 0.3765-0.0000 ( 866 PWs) bands (ev): 0.7188 0.7188 5.4288 5.4288 6.6504 6.6504 9.5089 9.5089 10.7970 10.7970 11.1918 11.1918 12.0149 12.0149 12.4934 12.4934 15.6286 15.6286 18.7620 18.7620 20.6061 20.6061 k = 0.2126 0.3682-0.0000 ( 866 PWs) bands (ev): 0.6149 0.6149 5.5290 5.5290 6.7621 6.7621 9.5034 9.5034 10.7509 10.7509 11.2253 11.2253 12.0383 12.0383 12.4999 12.4999 15.5141 15.5141 18.8387 18.8387 20.5770 20.5770 k = 0.2077 0.3598-0.0000 ( 870 PWs) bands (ev): 0.5129 0.5129 5.6303 5.6303 6.8738 6.8738 9.4995 9.4995 10.7047 10.7047 11.2580 11.2580 12.0632 12.0632 12.5060 12.5060 15.3994 15.3994 18.9180 18.9180 20.5477 20.5477 k = 0.2029 0.3514-0.0000 ( 874 PWs) bands (ev): 0.4128 0.4128 5.7325 5.7325 6.9851 6.9851 9.4974 9.4974 10.6589 10.6589 11.2897 11.2897 12.0896 12.0896 12.5118 12.5118 15.2848 15.2848 18.9999 18.9999 20.5162 20.5162 k = 0.1981 0.3431-0.0000 ( 876 PWs) bands (ev): 0.3148 0.3148 5.8357 5.8357 7.0960 7.0960 9.4970 9.4970 10.6133 10.6133 11.3205 11.3205 12.1178 12.1178 12.5178 12.5178 15.1704 15.1704 19.0845 19.0845 20.4765 20.4765 k = 0.1932 0.3347-0.0000 ( 872 PWs) bands (ev): 0.2188 0.2188 5.9399 5.9399 7.2061 7.2061 9.4984 9.4984 10.5683 10.5683 11.3501 11.3501 12.1477 12.1477 12.5243 12.5243 15.0563 15.0563 19.1715 19.1715 20.4183 20.4183 k = 0.1884 0.3263-0.0000 ( 872 PWs) bands (ev): 0.1248 0.1248 6.0448 6.0448 7.3153 7.3153 9.5015 9.5015 10.5239 10.5239 11.3786 11.3786 12.1790 12.1790 12.5314 12.5314 14.9426 14.9426 19.2610 19.2610 20.3419 20.3419 k = 0.1836 0.3180-0.0000 ( 872 PWs) bands (ev): 0.0330 0.0330 6.1505 6.1505 7.4233 7.4233 9.5063 9.5063 10.4801 10.4801 11.4060 11.4060 12.2119 12.2119 12.5393 12.5393 14.8294 14.8294 19.3529 19.3529 20.2577 20.2577 k = 0.1787 0.3096-0.0000 ( 868 PWs) bands (ev): -0.0568 -0.0568 6.2568 6.2568 7.5298 7.5298 9.5128 9.5128 10.4371 10.4371 11.4323 11.4323 12.2466 12.2466 12.5485 12.5485 14.7168 14.7168 19.4471 19.4471 20.1711 20.1711 k = 0.1739 0.3012-0.0000 ( 868 PWs) bands (ev): -0.1444 -0.1444 6.3636 6.3636 7.6346 7.6346 9.5210 9.5210 10.3948 10.3948 11.4573 11.4573 12.2828 12.2828 12.5593 12.5593 14.6049 14.6049 19.5435 19.5435 20.0839 20.0839 k = 0.1691 0.2929-0.0000 ( 868 PWs) bands (ev): -0.2298 -0.2298 6.4708 6.4708 7.7374 7.7374 9.5309 9.5309 10.3533 10.3533 11.4813 11.4813 12.3206 12.3206 12.5719 12.5719 14.4938 14.4938 19.6420 19.6420 19.9967 19.9967 k = 0.1643 0.2845-0.0000 ( 866 PWs) bands (ev): -0.3131 -0.3131 6.5783 6.5783 7.8380 7.8380 9.5425 9.5425 10.3129 10.3129 11.5041 11.5041 12.3600 12.3600 12.5867 12.5867 14.3837 14.3837 19.7423 19.7423 19.9100 19.9100 k = 0.1594 0.2761-0.0000 ( 862 PWs) bands (ev): -0.3942 -0.3942 6.6860 6.6860 7.9360 7.9360 9.5557 9.5557 10.2734 10.2734 11.5257 11.5257 12.4011 12.4011 12.6043 12.6043 14.2744 14.2744 19.8218 19.8218 19.8465 19.8465 k = 0.1546 0.2678-0.0000 ( 862 PWs) bands (ev): -0.4730 -0.4730 6.7937 6.7937 8.0310 8.0310 9.5705 9.5705 10.2349 10.2349 11.5463 11.5463 12.4437 12.4437 12.6246 12.6246 14.1661 14.1661 19.7373 19.7373 19.9491 19.9491 k = 0.1498 0.2594-0.0000 ( 862 PWs) bands (ev): -0.5496 -0.5496 6.9013 6.9013 8.1229 8.1229 9.5868 9.5868 10.1976 10.1976 11.5658 11.5658 12.4878 12.4878 12.6482 12.6482 14.0588 14.0588 19.6519 19.6519 20.0544 20.0544 k = 0.1449 0.2510-0.0000 ( 860 PWs) bands (ev): -0.6240 -0.6240 7.0087 7.0087 8.2114 8.2114 9.6050 9.6050 10.1615 10.1615 11.5842 11.5842 12.5333 12.5333 12.6755 12.6755 13.9528 13.9528 19.5667 19.5667 20.0269 20.0269 k = 0.1401 0.2427-0.0000 ( 858 PWs) bands (ev): -0.6961 -0.6961 7.1156 7.1156 8.2961 8.2961 9.6245 9.6245 10.1267 10.1267 11.6016 11.6016 12.5804 12.5804 12.7067 12.7067 13.8479 13.8479 19.4819 19.4819 19.9468 19.9468 k = 0.1353 0.2343-0.0000 ( 858 PWs) bands (ev): -0.7659 -0.7659 7.2221 7.2221 8.3767 8.3767 9.6455 9.6455 10.0933 10.0933 11.6179 11.6179 12.6288 12.6288 12.7422 12.7422 13.7443 13.7443 19.3974 19.3974 19.8663 19.8663 k = 0.1304 0.2259-0.0000 ( 858 PWs) bands (ev): -0.8334 -0.8334 7.3277 7.3277 8.4532 8.4532 9.6680 9.6680 10.0613 10.0613 11.6334 11.6334 12.6787 12.6787 12.7821 12.7821 13.6420 13.6420 19.3130 19.3130 19.7851 19.7851 k = 0.1256 0.2176-0.0000 ( 858 PWs) bands (ev): -0.8985 -0.8985 7.4324 7.4324 8.5251 8.5251 9.6920 9.6920 10.0308 10.0308 11.6479 11.6479 12.7300 12.7300 12.8265 12.8265 13.5411 13.5411 19.2288 19.2288 19.7034 19.7034 k = 0.1208 0.2092-0.0000 ( 858 PWs) bands (ev): -0.9614 -0.9614 7.5360 7.5360 8.5924 8.5924 9.7173 9.7173 10.0019 10.0019 11.6614 11.6614 12.7831 12.7831 12.8753 12.8753 13.4417 13.4417 19.1447 19.1447 19.6210 19.6210 k = 0.1159 0.2008-0.0000 ( 852 PWs) bands (ev): -1.0218 -1.0218 7.6383 7.6383 8.6550 8.6550 9.7440 9.7440 9.9746 9.9746 11.6741 11.6741 12.8384 12.8384 12.9283 12.9283 13.3440 13.3440 19.0606 19.0606 19.5377 19.5377 k = 0.1111 0.1925-0.0000 ( 856 PWs) bands (ev): -1.0800 -1.0800 7.7390 7.7390 8.7127 8.7127 9.7717 9.7717 9.9491 9.9491 11.6859 11.6859 12.8956 12.8956 12.9849 12.9849 13.2480 13.2480 18.9766 18.9766 19.4534 19.4534 k = 0.1063 0.1841-0.0000 ( 856 PWs) bands (ev): -1.1357 -1.1357 7.8379 7.8379 8.7654 8.7654 9.8005 9.8005 9.9256 9.9256 11.6970 11.6970 12.9543 12.9543 13.0447 13.0447 13.1552 13.1552 18.8925 18.8925 19.3679 19.3679 k = 0.1014 0.1757-0.0000 ( 857 PWs) bands (ev): -1.1891 -1.1891 7.9348 7.9348 8.8131 8.8131 9.8297 9.8297 9.9047 9.9047 11.7072 11.7072 13.0049 13.0049 13.0734 13.0734 13.1093 13.1093 18.8084 18.8084 19.2808 19.2808 k = 0.0966 0.1673-0.0000 ( 857 PWs) bands (ev): -1.2400 -1.2400 8.0295 8.0295 8.8560 8.8560 9.8549 9.8549 9.8907 9.8907 11.7167 11.7167 12.9580 12.9580 13.0960 13.0960 13.1746 13.1746 18.7244 18.7244 19.1918 19.1918 k = 0.0918 0.1590-0.0000 ( 861 PWs) bands (ev): -1.2886 -1.2886 8.1216 8.1216 8.8942 8.8942 9.8553 9.8553 9.9042 9.9042 11.7254 11.7254 12.8720 12.8720 13.1615 13.1615 13.2432 13.2432 18.6404 18.6404 19.1008 19.1008 k = 0.0870 0.1506-0.0000 ( 861 PWs) bands (ev): -1.3347 -1.3347 8.2109 8.2109 8.9279 8.9279 9.8414 9.8414 9.9348 9.9348 11.7336 11.7336 12.7853 12.7853 13.2324 13.2324 13.3143 13.3143 18.5566 18.5566 19.0072 19.0072 k = 0.0821 0.1422-0.0000 ( 861 PWs) bands (ev): -1.3784 -1.3784 8.2973 8.2973 8.9572 8.9572 9.8269 9.8269 9.9686 9.9686 11.7411 11.7411 12.7000 12.7000 13.3061 13.3061 13.3876 13.3876 18.4731 18.4731 18.9110 18.9110 k = 0.0773 0.1339-0.0000 ( 861 PWs) bands (ev): -1.4196 -1.4196 8.3804 8.3804 8.9824 8.9824 9.8135 9.8135 10.0036 10.0036 11.7479 11.7479 12.6166 12.6166 13.3819 13.3819 13.4628 13.4628 18.3900 18.3900 18.8118 18.8118 k = 0.0725 0.1255-0.0000 ( 867 PWs) bands (ev): -1.4584 -1.4584 8.4600 8.4600 9.0039 9.0039 9.8014 9.8014 10.0394 10.0394 11.7541 11.7541 12.5354 12.5354 13.4593 13.4593 13.5396 13.5396 18.3075 18.3075 18.7098 18.7098 k = 0.0676 0.1171-0.0000 ( 871 PWs) bands (ev): -1.4948 -1.4948 8.5357 8.5357 9.0220 9.0220 9.7907 9.7907 10.0758 10.0758 11.7598 11.7598 12.4565 12.4565 13.5379 13.5379 13.6176 13.6176 18.2260 18.2260 18.6049 18.6049 k = 0.0628 0.1088-0.0000 ( 873 PWs) bands (ev): -1.5286 -1.5286 8.6075 8.6075 9.0370 9.0370 9.7812 9.7812 10.1126 10.1126 11.7649 11.7649 12.3804 12.3804 13.6170 13.6170 13.6963 13.6963 18.1456 18.1456 18.4978 18.4978 k = 0.0580 0.1004-0.0000 ( 875 PWs) bands (ev): -1.5600 -1.5600 8.6749 8.6749 9.0494 9.0494 9.7729 9.7729 10.1494 10.1494 11.7695 11.7695 12.3071 12.3071 13.6960 13.6960 13.7751 13.7751 18.0668 18.0668 18.3891 18.3891 k = 0.0531 0.0920-0.0000 ( 875 PWs) bands (ev): -1.5889 -1.5889 8.7379 8.7379 9.0594 9.0594 9.7658 9.7658 10.1861 10.1861 11.7736 11.7736 12.2371 12.2371 13.7746 13.7746 13.8534 13.8534 17.9900 17.9900 18.2799 18.2799 k = 0.0483 0.0837-0.0000 ( 877 PWs) bands (ev): -1.6153 -1.6153 8.7960 8.7960 9.0674 9.0674 9.7595 9.7595 10.2223 10.2223 11.7771 11.7771 12.1705 12.1705 13.8517 13.8517 13.9302 13.9302 17.9159 17.9159 18.1713 18.1713 k = 0.0435 0.0753-0.0000 ( 877 PWs) bands (ev): -1.6392 -1.6392 8.8492 8.8492 9.0738 9.0738 9.7542 9.7542 10.2576 10.2576 11.7801 11.7801 12.1079 12.1079 13.9268 13.9268 14.0047 14.0047 17.8449 17.8449 18.0649 18.0649 k = 0.0386 0.0669-0.0000 ( 877 PWs) bands (ev): -1.6606 -1.6606 8.8971 8.8971 9.0790 9.0790 9.7497 9.7497 10.2916 10.2916 11.7825 11.7825 12.0496 12.0496 13.9988 13.9988 14.0760 14.0760 17.7777 17.7777 17.9624 17.9624 k = 0.0338 0.0586-0.0000 ( 877 PWs) bands (ev): -1.6795 -1.6795 8.9395 8.9395 9.0833 9.0833 9.7459 9.7459 10.3238 10.3238 11.7843 11.7843 11.9964 11.9964 14.0667 14.0667 14.1430 14.1430 17.7151 17.7151 17.8656 17.8656 k = 0.0290 0.0502-0.0000 ( 881 PWs) bands (ev): -1.6959 -1.6959 8.9759 8.9759 9.0870 9.0870 9.7426 9.7426 10.3537 10.3537 11.7852 11.7852 11.9488 11.9488 14.1292 14.1292 14.2045 14.2045 17.6579 17.6579 17.7764 17.7764 k = 0.0242 0.0418-0.0000 ( 881 PWs) bands (ev): -1.7098 -1.7098 9.0062 9.0062 9.0907 9.0907 9.7400 9.7400 10.3806 10.3806 11.7850 11.7850 11.9078 11.9078 14.1852 14.1852 14.2595 14.2595 17.6066 17.6066 17.6972 17.6972 k = 0.0193 0.0335-0.0000 ( 881 PWs) bands (ev): -1.7211 -1.7211 9.0299 9.0299 9.0948 9.0948 9.7379 9.7379 10.4039 10.4039 11.7833 11.7833 11.8746 11.8746 14.2332 14.2332 14.3067 14.3067 17.5620 17.5620 17.6301 17.6301 k = 0.0145 0.0251-0.0000 ( 885 PWs) bands (ev): -1.7300 -1.7300 9.0465 9.0465 9.0996 9.0996 9.7363 9.7363 10.4230 10.4230 11.7795 11.7795 11.8503 11.8503 14.2721 14.2721 14.3450 14.3450 17.5244 17.5244 17.5774 17.5774 k = 0.0097 0.0167-0.0000 ( 889 PWs) bands (ev): -1.7363 -1.7363 9.0567 9.0567 9.1047 9.1047 9.7351 9.7351 10.4371 10.4371 11.7739 11.7739 11.8353 11.8353 14.3008 14.3008 14.3732 14.3732 17.4948 17.4948 17.5405 17.5405 k = 0.0048 0.0084-0.0000 ( 889 PWs) bands (ev): -1.7401 -1.7401 9.0619 9.0619 9.1087 9.1087 9.7344 9.7344 10.4458 10.4458 11.7688 11.7688 11.8278 11.8278 14.3183 14.3183 14.3906 14.3906 17.4754 17.4754 17.5192 17.5192 k = 0.0000 0.0000 0.0000 ( 889 PWs) bands (ev): -1.7413 -1.7413 9.0634 9.0634 9.1102 9.1102 9.7342 9.7342 10.4487 10.4487 11.7667 11.7667 11.8257 11.8257 14.3242 14.3242 14.3965 14.3965 17.4686 17.4686 17.5123 17.5123 k = 0.0000 0.0000 0.0000 ( 889 PWs) bands (ev): -1.7413 -1.7413 9.0634 9.0634 9.1102 9.1102 9.7342 9.7342 10.4487 10.4487 11.7667 11.7667 11.8257 11.8257 14.3242 14.3242 14.3965 14.3965 17.4686 17.4686 17.5123 17.5123 k = 0.0000 0.0000 0.0096 ( 889 PWs) bands (ev): -1.7401 -1.7401 9.0644 9.0644 9.1111 9.1111 9.7194 9.7194 10.4592 10.4592 11.7652 11.7652 11.8241 11.8241 14.3228 14.3228 14.3950 14.3950 17.4717 17.4717 17.5155 17.5155 k = 0.0000 0.0000 0.0193 ( 889 PWs) bands (ev): -1.7364 -1.7364 9.0673 9.0673 9.1141 9.1141 9.6775 9.6775 10.4885 10.4885 11.7605 11.7605 11.8193 11.8193 14.3186 14.3186 14.3908 14.3908 17.4811 17.4811 17.5249 17.5249 k = 0.0000 0.0000 0.0289 ( 889 PWs) bands (ev): -1.7302 -1.7302 9.0721 9.0721 9.1189 9.1189 9.6138 9.6138 10.5313 10.5313 11.7528 11.7528 11.8114 11.8114 14.3116 14.3116 14.3836 14.3836 17.4967 17.4967 17.5406 17.5406 k = 0.0000 0.0000 0.0386 ( 889 PWs) bands (ev): -1.7216 -1.7216 9.0788 9.0788 9.1257 9.1257 9.5335 9.5335 10.5824 10.5824 11.7421 11.7421 11.8004 11.8004 14.3018 14.3018 14.3737 14.3737 17.5184 17.5184 17.5624 17.5624 k = 0.0000 0.0000 0.0482 ( 889 PWs) bands (ev): -1.7105 -1.7105 9.0874 9.0874 9.1344 9.1344 9.4409 9.4409 10.6380 10.6380 11.7285 11.7285 11.7865 11.7865 14.2893 14.2893 14.3609 14.3609 17.5462 17.5462 17.5903 17.5903 k = 0.0000 0.0000 0.0579 ( 889 PWs) bands (ev): -1.6970 -1.6970 9.0980 9.0980 9.1451 9.1451 9.3388 9.3388 10.6955 10.6955 11.7122 11.7122 11.7697 11.7697 14.2739 14.2739 14.3454 14.3454 17.5798 17.5798 17.6240 17.6240 k = 0.0000 0.0000 0.0675 ( 889 PWs) bands (ev): -1.6811 -1.6811 9.1104 9.1104 9.1576 9.1576 9.2290 9.2290 10.7534 10.7534 11.6932 11.6932 11.7501 11.7501 14.2559 14.2559 14.3270 14.3270 17.6192 17.6192 17.6636 17.6636 k = 0.0000 0.0000 0.0772 ( 889 PWs) bands (ev): -1.6627 -1.6627 9.1128 9.1128 9.1248 9.1248 9.1721 9.1721 10.8107 10.8107 11.6717 11.6717 11.7281 11.7281 14.2351 14.2351 14.3059 14.3059 17.6642 17.6642 17.7087 17.7087 k = 0.0000 0.0000 0.0868 ( 883 PWs) bands (ev): -1.6419 -1.6419 8.9915 8.9915 9.1410 9.1410 9.1885 9.1885 10.8672 10.8672 11.6481 11.6481 11.7036 11.7036 14.2117 14.2117 14.2821 14.2821 17.7145 17.7145 17.7592 17.7592 k = 0.0000 0.0000 0.0965 ( 883 PWs) bands (ev): -1.6187 -1.6187 8.8652 8.8652 9.1591 9.1591 9.2068 9.2068 10.9221 10.9221 11.6223 11.6223 11.6770 11.6770 14.1856 14.1856 14.2556 14.2556 17.7700 17.7700 17.8148 17.8148 k = 0.0000 0.0000 0.1061 ( 883 PWs) bands (ev): -1.5932 -1.5932 8.7348 8.7348 9.1791 9.1791 9.2270 9.2270 10.9753 10.9753 11.5946 11.5946 11.6483 11.6483 14.1569 14.1569 14.2264 14.2264 17.8305 17.8305 17.8754 17.8754 k = 0.0000 0.0000 0.1158 ( 871 PWs) bands (ev): -1.5652 -1.5652 8.6009 8.6009 9.2012 9.2012 9.2493 9.2493 11.0271 11.0271 11.5655 11.5655 11.6178 11.6178 14.1258 14.1258 14.1948 14.1948 17.8957 17.8957 17.9407 17.9407 k = 0.0000 0.0000 0.1254 ( 871 PWs) bands (ev): -1.5350 -1.5350 8.4637 8.4637 9.2249 9.2249 9.2732 9.2732 11.0769 11.0769 11.5349 11.5349 11.5857 11.5857 14.0920 14.0920 14.1605 14.1605 17.9653 17.9653 18.0105 18.0105 k = 0.0000 0.0000 0.1351 ( 871 PWs) bands (ev): -1.5025 -1.5025 8.3238 8.3238 9.2504 9.2504 9.2990 9.2990 11.1248 11.1248 11.5035 11.5035 11.5522 11.5522 14.0558 14.0558 14.1237 14.1237 18.0392 18.0392 18.0845 18.0845 k = 0.0000 0.0000 0.1447 ( 865 PWs) bands (ev): -1.4677 -1.4677 8.1814 8.1814 9.2777 9.2777 9.3267 9.3267 11.1703 11.1703 11.4721 11.4721 11.5177 11.5177 14.0172 14.0172 14.0844 14.0844 18.1171 18.1171 18.1625 18.1625 k = 0.0000 0.0000 0.1544 ( 865 PWs) bands (ev): -1.4306 -1.4306 8.0371 8.0371 9.3069 9.3069 9.3561 9.3561 11.2128 11.2128 11.4413 11.4413 11.4819 11.4819 13.9762 13.9762 14.0427 14.0427 18.1988 18.1988 18.2443 18.2443 k = 0.0000 0.0000 0.1640 ( 865 PWs) bands (ev): -1.3914 -1.3914 7.8910 7.8910 9.3378 9.3378 9.3874 9.3874 11.2498 11.2498 11.4139 11.4139 11.4452 11.4452 13.9329 13.9329 13.9987 13.9987 18.2839 18.2839 18.3294 18.3294 k = 0.0000 0.0000 0.1736 ( 865 PWs) bands (ev): -1.3499 -1.3499 7.7436 7.7436 9.3705 9.3705 9.4204 9.4204 11.2742 11.2742 11.3973 11.3973 11.4078 11.4078 13.8873 13.8873 13.9524 13.9524 18.3723 18.3723 18.4178 18.4178 k = 0.0000 0.0000 0.1833 ( 865 PWs) bands (ev): -1.3064 -1.3064 7.5950 7.5950 9.4049 9.4049 9.4552 9.4552 11.2743 11.2743 11.3700 11.3700 11.4035 11.4035 13.8396 13.8396 13.9039 13.9039 18.4637 18.4637 18.5092 18.5092 k = 0.0000 0.0000 0.1929 ( 864 PWs) bands (ev): -1.2607 -1.2607 7.4456 7.4456 9.4410 9.4410 9.4918 9.4918 11.2531 11.2531 11.3318 11.3318 11.4298 11.4298 13.7898 13.7898 13.8532 13.8532 18.5578 18.5578 18.6033 18.6033 k = 0.0000 0.0000 0.2026 ( 864 PWs) bands (ev): -1.2131 -1.2131 7.2956 7.2956 9.4788 9.4788 9.5301 9.5301 11.2226 11.2226 11.2935 11.2935 11.4643 11.4643 13.7379 13.7379 13.8005 13.8005 18.6544 18.6544 18.6998 18.6998 k = 0.0000 0.0000 0.2122 ( 864 PWs) bands (ev): -1.1634 -1.1634 7.1453 7.1453 9.5183 9.5183 9.5701 9.5701 11.1885 11.1885 11.2551 11.2551 11.5014 11.5014 13.6842 13.6842 13.7458 13.7458 18.7533 18.7533 18.7985 18.7985 k = 0.0000 0.0000 0.2219 ( 864 PWs) bands (ev): -1.1119 -1.1119 6.9950 6.9950 9.5594 9.5594 9.6117 9.6117 11.1531 11.1531 11.2169 11.2169 11.5393 11.5393 13.6285 13.6285 13.6892 13.6892 18.8541 18.8541 18.8992 18.8992 k = 0.0000 0.0000 0.2315 ( 864 PWs) bands (ev): -1.0585 -1.0585 6.8449 6.8449 9.6021 9.6021 9.6550 9.6550 11.1171 11.1171 11.1789 11.1789 11.5771 11.5771 13.5710 13.5710 13.6308 13.6308 18.9567 18.9567 19.0016 19.0016 k = 0.0000 0.0000 0.2412 ( 864 PWs) bands (ev): -1.0034 -1.0034 6.6952 6.6952 9.6464 9.6464 9.6999 9.6999 11.0810 11.0810 11.1414 11.1414 11.6145 11.6145 13.5119 13.5119 13.5706 13.5706 19.0607 19.0607 19.1054 19.1054 k = 0.0000 0.0000 0.2508 ( 852 PWs) bands (ev): -0.9465 -0.9465 6.5463 6.5463 9.6924 9.6924 9.7466 9.7466 11.0454 11.0454 11.1046 11.1046 11.6515 11.6515 13.4512 13.4512 13.5089 13.5089 19.1660 19.1660 19.2103 19.2103 k = 0.0000 0.0000 0.2605 ( 858 PWs) bands (ev): -0.8882 -0.8882 6.3982 6.3982 9.7397 9.7397 9.7946 9.7946 11.0098 11.0098 11.0681 11.0681 11.6875 11.6875 13.3890 13.3890 13.4455 13.4455 19.2722 19.2722 19.2894 19.2894 k = 0.0000 0.0000 0.2701 ( 864 PWs) bands (ev): -0.8284 -0.8284 6.2513 6.2513 9.7884 9.7884 9.8441 9.8441 10.9747 10.9747 11.0322 11.0322 11.7231 11.7231 13.3253 13.3253 13.3806 13.3806 19.2813 19.2813 19.3790 19.3790 k = 0.0000 0.0000 0.2798 ( 864 PWs) bands (ev): -0.7672 -0.7672 6.1059 6.1059 9.8386 9.8386 9.8951 9.8951 10.9405 10.9405 10.9973 10.9973 11.7580 11.7580 13.2602 13.2602 13.3144 13.3144 19.2733 19.2733 19.4862 19.4862 k = 0.0000 0.0000 0.2894 ( 858 PWs) bands (ev): -0.7047 -0.7047 5.9621 5.9621 9.8902 9.8902 9.9476 9.9476 10.9073 10.9073 10.9634 10.9634 11.7921 11.7921 13.1941 13.1941 13.2470 13.2470 19.2654 19.2654 19.5934 19.5934 k = 0.0000 0.0000 0.2991 ( 858 PWs) bands (ev): -0.6412 -0.6412 5.8203 5.8203 9.9430 9.9430 10.0014 10.0014 10.8748 10.8748 10.9305 10.9305 11.8253 11.8253 13.1268 13.1268 13.1784 13.1784 19.2575 19.2575 19.7004 19.7004 k = 0.0000 0.0000 0.3087 ( 858 PWs) bands (ev): -0.5768 -0.5768 5.6806 5.6806 9.9970 9.9970 10.0565 10.0565 10.8434 10.8434 10.8986 10.8986 11.8576 11.8576 13.0584 13.0584 13.1087 13.1087 19.2499 19.2499 19.8068 19.8068 k = 0.0000 0.0000 0.3184 ( 858 PWs) bands (ev): -0.5116 -0.5116 5.5433 5.5433 10.0522 10.0522 10.1129 10.1129 10.8131 10.8131 10.8680 10.8680 11.8889 11.8889 12.9893 12.9893 13.0381 13.0381 19.2424 19.2424 19.9123 19.9123 k = 0.0000 0.0000 0.3280 ( 858 PWs) bands (ev): -0.4459 -0.4459 5.4088 5.4088 10.1084 10.1084 10.1705 10.1705 10.7839 10.7839 10.8386 10.8386 11.9191 11.9191 12.9193 12.9193 12.9667 12.9667 19.2351 19.2351 20.0164 20.0164 k = 0.0000 0.0000 0.3376 ( 858 PWs) bands (ev): -0.3799 -0.3799 5.2773 5.2773 10.1656 10.1656 10.2291 10.2291 10.7560 10.7560 10.8106 10.8106 11.9482 11.9482 12.8488 12.8488 12.8946 12.8946 19.2280 19.2280 20.1189 20.1189 k = 0.0000 0.0000 0.3473 ( 858 PWs) bands (ev): -0.3139 -0.3139 5.1492 5.1492 10.2235 10.2235 10.2888 10.2888 10.7294 10.7294 10.7839 10.7839 11.9761 11.9761 12.7778 12.7778 12.8220 12.8220 19.2212 19.2212 20.2193 20.2193 k = 0.0000 0.0000 0.3569 ( 858 PWs) bands (ev): -0.2481 -0.2481 5.0249 5.0249 10.2822 10.2822 10.3494 10.3494 10.7041 10.7041 10.7589 10.7589 12.0028 12.0028 12.7066 12.7066 12.7490 12.7490 19.2147 19.2147 20.3172 20.3172 k = 0.0000 0.0000 0.3666 ( 858 PWs) bands (ev): -0.1829 -0.1829 4.9046 4.9046 10.3412 10.3412 10.4108 10.4108 10.6803 10.6803 10.7355 10.7355 12.0281 12.0281 12.6352 12.6352 12.6757 12.6757 19.2085 19.2085 20.4122 20.4122 k = 0.0000 0.0000 0.3762 ( 870 PWs) bands (ev): -0.1187 -0.1187 4.7889 4.7889 10.4002 10.4002 10.4727 10.4727 10.6575 10.6575 10.7136 10.7136 12.0521 12.0521 12.5638 12.5638 12.6023 12.6023 19.2026 19.2026 20.5038 20.5038 k = 0.0000 0.0000 0.3859 ( 870 PWs) bands (ev): -0.0558 -0.0558 4.6781 4.6781 10.4588 10.4588 10.5352 10.5352 10.6366 10.6366 10.6945 10.6945 12.0746 12.0746 12.4929 12.4929 12.5292 12.5292 19.1971 19.1971 20.5915 20.5915 k = 0.0000 0.0000 0.3955 ( 858 PWs) bands (ev): 0.0054 0.0054 4.5729 4.5729 10.5156 10.5156 10.5981 10.5981 10.6176 10.6176 10.6792 10.6792 12.0960 12.0960 12.4225 12.4225 12.4565 12.4565 19.1919 19.1919 20.6748 20.6748 k = 0.0000 0.0000 0.4052 ( 864 PWs) bands (ev): 0.0641 0.0641 4.4736 4.4736 10.5660 10.5660 10.5997 10.5997 10.6608 10.6608 10.6711 10.6711 12.1153 12.1153 12.3530 12.3530 12.3844 12.3844 19.1871 19.1871 20.7532 20.7532 k = 0.0000 0.0000 0.4148 ( 876 PWs) bands (ev): 0.1201 0.1201 4.3809 4.3809 10.5831 10.5831 10.5965 10.5965 10.6836 10.6836 10.7232 10.7232 12.1329 12.1329 12.2849 12.2849 12.3135 12.3135 19.1827 19.1827 20.8262 20.8262 k = 0.0000 0.0000 0.4245 ( 876 PWs) bands (ev): 0.1727 0.1727 4.2954 4.2954 10.5686 10.5686 10.6002 10.6002 10.7240 10.7240 10.7850 10.7850 12.1490 12.1490 12.2187 12.2187 12.2441 12.2441 19.1788 19.1788 20.8933 20.8933 k = 0.0000 0.0000 0.4341 ( 876 PWs) bands (ev): 0.2212 0.2212 4.2178 4.2178 10.5557 10.5557 10.5935 10.5935 10.7747 10.7747 10.8455 10.8455 12.1550 12.1550 12.1633 12.1633 12.1769 12.1769 19.1752 19.1752 20.9539 20.9539 k = 0.0000 0.0000 0.4438 ( 876 PWs) bands (ev): 0.2650 0.2650 4.1487 4.1487 10.5444 10.5444 10.5850 10.5850 10.8264 10.8264 10.9037 10.9037 12.0947 12.0947 12.1127 12.1127 12.1757 12.1757 19.1721 19.1721 21.0076 21.0076 k = 0.0000 0.0000 0.4534 ( 876 PWs) bands (ev): 0.3035 0.3035 4.0888 4.0888 10.5349 10.5349 10.5769 10.5769 10.8758 10.8758 10.9588 10.9588 12.0388 12.0388 12.0526 12.0526 12.1864 12.1864 19.1695 19.1695 21.0540 21.0540 k = 0.0000 0.0000 0.4631 ( 876 PWs) bands (ev): 0.3360 0.3360 4.0387 4.0387 10.5271 10.5271 10.5699 10.5699 10.9208 10.9208 11.0091 11.0091 11.9889 11.9889 11.9981 11.9981 12.1951 12.1951 19.1673 19.1673 21.0925 21.0925 k = 0.0000 0.0000 0.4727 ( 876 PWs) bands (ev): 0.3620 0.3620 3.9991 3.9991 10.5210 10.5210 10.5643 10.5643 10.9593 10.9593 11.0526 11.0526 11.9466 11.9466 11.9513 11.9513 12.2020 12.2020 19.1657 19.1657 21.1229 21.1229 k = 0.0000 0.0000 0.4824 ( 876 PWs) bands (ev): 0.3810 0.3810 3.9704 3.9704 10.5166 10.5166 10.5602 10.5602 10.9892 10.9892 11.0869 11.0869 11.9142 11.9142 11.9147 11.9147 12.2069 12.2069 19.1644 19.1644 21.1448 21.1448 k = 0.0000 0.0000 0.4920 ( 876 PWs) bands (ev): 0.3925 0.3925 3.9530 3.9530 10.5140 10.5140 10.5578 10.5578 11.0082 11.0082 11.1090 11.1090 11.8912 11.8912 11.8936 11.8936 12.2099 12.2099 19.1637 19.1637 21.1580 21.1580 k = 0.0000 0.0000 0.5016 ( 876 PWs) bands (ev): 0.3964 0.3964 3.9471 3.9471 10.5132 10.5132 10.5570 10.5570 11.0147 11.0147 11.1167 11.1167 11.8831 11.8831 11.8865 11.8865 12.2108 12.2108 19.1635 19.1635 21.1625 21.1625 k = 0.0000 0.0000 0.5016 ( 876 PWs) bands (ev): 0.3964 0.3964 3.9471 3.9471 10.5132 10.5132 10.5570 10.5570 11.0147 11.0147 11.1167 11.1167 11.8831 11.8831 11.8865 11.8865 12.2108 12.2108 19.1635 19.1635 21.1625 21.1625 k = 0.0083 0.0048 0.5016 ( 876 PWs) bands (ev): 0.3972 0.3972 3.9487 3.9487 10.5060 10.5060 10.5495 10.5495 11.0142 11.0142 11.1163 11.1163 11.8889 11.8889 11.8927 11.8927 12.2111 12.2111 19.1627 19.1627 21.1616 21.1617 k = 0.0167 0.0096 0.5016 ( 876 PWs) bands (ev): 0.3999 0.3999 3.9532 3.9532 10.4847 10.4847 10.5275 10.5275 11.0126 11.0126 11.1154 11.1154 11.9037 11.9037 11.9130 11.9130 12.2117 12.2117 19.1602 19.1602 21.1558 21.1558 k = 0.0250 0.0144 0.5016 ( 876 PWs) bands (ev): 0.4043 0.4043 3.9608 3.9608 10.4505 10.4505 10.4922 10.4922 11.0096 11.0096 11.1142 11.1142 11.9264 11.9264 11.9465 11.9465 12.2129 12.2129 19.1561 19.1561 21.1411 21.1411 k = 0.0333 0.0192 0.5016 ( 872 PWs) bands (ev): 0.4105 0.4105 3.9714 3.9714 10.4046 10.4046 10.4451 10.4451 11.0048 11.0048 11.1136 11.1136 11.9561 11.9561 11.9907 11.9907 12.2147 12.2147 19.1502 19.1502 21.1181 21.1181 k = 0.0417 0.0241 0.5016 ( 872 PWs) bands (ev): 0.4185 0.4185 3.9850 3.9850 10.3486 10.3486 10.3881 10.3881 10.9976 10.9976 11.1140 11.1140 11.9915 11.9915 12.0435 12.0435 12.2172 12.2172 19.1424 19.1424 21.0877 21.0877 k = 0.0500 0.0289 0.5016 ( 872 PWs) bands (ev): 0.4282 0.4282 4.0017 4.0017 10.2835 10.2835 10.3232 10.3232 10.9873 10.9873 11.1160 11.1160 12.0312 12.0312 12.1026 12.1026 12.2210 12.2210 19.1326 19.1326 21.0506 21.0506 k = 0.0583 0.0337 0.5016 ( 872 PWs) bands (ev): 0.4396 0.4396 4.0213 4.0213 10.2103 10.2103 10.2526 10.2526 10.9739 10.9739 11.1200 11.1200 12.0737 12.0737 12.1642 12.1642 12.2285 12.2285 19.1206 19.1206 21.0071 21.0071 k = 0.0667 0.0385 0.5016 ( 872 PWs) bands (ev): 0.4529 0.4529 4.0440 4.0440 10.1294 10.1294 10.1779 10.1779 10.9571 10.9571 11.1262 11.1262 12.1175 12.1175 12.2108 12.2108 12.2565 12.2565 19.1062 19.1062 20.9579 20.9579 k = 0.0750 0.0433 0.5016 ( 868 PWs) bands (ev): 0.4679 0.4679 4.0696 4.0696 10.0418 10.0418 10.1006 10.1006 10.9373 10.9373 11.1347 11.1347 12.1594 12.1594 12.2288 12.2288 12.3197 12.3197 19.0892 19.0892 20.9032 20.9032 k = 0.0833 0.0481 0.5016 ( 874 PWs) bands (ev): 0.4846 0.4846 4.0982 4.0982 9.9480 9.9480 10.0214 10.0214 10.9141 10.9141 11.1449 11.1449 12.1922 12.1922 12.2500 12.2500 12.3922 12.3922 19.0692 19.0692 20.8436 20.8436 k = 0.0917 0.0529 0.5016 ( 866 PWs) bands (ev): 0.5032 0.5032 4.1298 4.1298 9.8496 9.8496 9.9409 9.9409 10.8884 10.8884 11.1570 11.1570 12.2096 12.2096 12.2864 12.2864 12.4672 12.4672 19.0461 19.0461 20.7796 20.7796 k = 0.1000 0.0577 0.5016 ( 862 PWs) bands (ev): 0.5234 0.5234 4.1643 4.1643 9.7463 9.7463 9.8595 9.8595 10.8601 10.8601 11.1710 11.1710 12.2185 12.2185 12.3313 12.3313 12.5434 12.5434 19.0196 19.0196 20.7117 20.7117 k = 0.1083 0.0625 0.5016 ( 862 PWs) bands (ev): 0.5455 0.5455 4.2017 4.2017 9.6391 9.6391 9.7775 9.7775 10.8294 10.8294 11.1863 11.1863 12.2246 12.2246 12.3788 12.3788 12.6199 12.6199 18.9892 18.9892 20.6404 20.6404 k = 0.1167 0.0674 0.5016 ( 862 PWs) bands (ev): 0.5692 0.5692 4.2420 4.2420 9.5285 9.5285 9.6952 9.6952 10.7965 10.7965 11.2031 11.2031 12.2299 12.2299 12.4271 12.4271 12.6964 12.6964 18.9549 18.9549 20.5660 20.5661 k = 0.1250 0.0722 0.5016 ( 862 PWs) bands (ev): 0.5948 0.5948 4.2851 4.2851 9.4148 9.4148 9.6129 9.6129 10.7615 10.7615 11.2212 11.2212 12.2348 12.2348 12.4754 12.4754 12.7725 12.7725 18.9161 18.9161 20.4892 20.4892 k = 0.1333 0.0770 0.5016 ( 858 PWs) bands (ev): 0.6220 0.6220 4.3311 4.3311 9.2986 9.2986 9.5310 9.5310 10.7246 10.7246 11.2407 11.2407 12.2397 12.2397 12.5236 12.5236 12.8479 12.8479 18.8727 18.8727 20.4102 20.4102 k = 0.1417 0.0818 0.5016 ( 858 PWs) bands (ev): 0.6511 0.6511 4.3800 4.3800 9.1799 9.1799 9.4494 9.4494 10.6860 10.6860 11.2614 11.2614 12.2446 12.2446 12.5714 12.5714 12.9222 12.9222 18.8243 18.8243 20.3294 20.3294 k = 0.1500 0.0866 0.5016 ( 862 PWs) bands (ev): 0.6818 0.6818 4.4316 4.4316 9.0590 9.0590 9.3684 9.3684 10.6457 10.6457 11.2832 11.2832 12.2495 12.2495 12.6185 12.6185 12.9954 12.9954 18.7707 18.7707 20.2472 20.2472 k = 0.1583 0.0914 0.5016 ( 862 PWs) bands (ev): 0.7143 0.7143 4.4859 4.4859 8.9363 8.9363 9.2882 9.2882 10.6039 10.6039 11.3061 11.3061 12.2545 12.2545 12.6651 12.6651 13.0672 13.0672 18.7117 18.7117 20.1639 20.1639 k = 0.1667 0.0962 0.5016 ( 866 PWs) bands (ev): 0.7485 0.7485 4.5430 4.5430 8.8119 8.8119 9.2089 9.2089 10.5607 10.5607 11.3299 11.3299 12.2596 12.2596 12.7112 12.7112 13.1374 13.1374 18.6470 18.6470 20.0798 20.0798 k = 0.1750 0.1010 0.5016 ( 866 PWs) bands (ev): 0.7844 0.7844 4.6027 4.6027 8.6862 8.6862 9.1306 9.1306 10.5163 10.5163 11.3549 11.3549 12.2648 12.2648 12.7567 12.7567 13.2060 13.2060 18.5765 18.5765 19.9951 19.9951 k = 0.1833 0.1058 0.5016 ( 866 PWs) bands (ev): 0.8221 0.8221 4.6651 4.6651 8.5591 8.5591 9.0535 9.0535 10.4707 10.4707 11.3808 11.3808 12.2700 12.2700 12.8016 12.8016 13.2729 13.2729 18.5001 18.5001 19.9100 19.9100 k = 0.1917 0.1107 0.5016 ( 866 PWs) bands (ev): 0.8615 0.8615 4.7301 4.7301 8.4309 8.4309 8.9776 8.9776 10.4242 10.4242 11.4077 11.4077 12.2753 12.2753 12.8458 12.8458 13.3380 13.3380 18.4179 18.4179 19.8248 19.8248 k = 0.2000 0.1155 0.5016 ( 866 PWs) bands (ev): 0.9025 0.9025 4.7976 4.7976 8.3019 8.3019 8.9031 8.9031 10.3766 10.3766 11.4352 11.4352 12.2806 12.2806 12.8896 12.8896 13.4012 13.4012 18.3298 18.3298 19.7396 19.7396 k = 0.2083 0.1203 0.5016 ( 866 PWs) bands (ev): 0.9453 0.9453 4.8676 4.8676 8.1721 8.1721 8.8300 8.8300 10.3282 10.3282 11.4635 11.4635 12.2860 12.2860 12.9327 12.9327 13.4624 13.4624 18.2359 18.2359 19.6546 19.6546 k = 0.2167 0.1251 0.5016 ( 870 PWs) bands (ev): 0.9897 0.9897 4.9401 4.9401 8.0417 8.0417 8.7583 8.7583 10.2788 10.2788 11.4924 11.4924 12.2914 12.2914 12.9754 12.9754 13.5216 13.5216 18.1365 18.1365 19.5700 19.5700 k = 0.2250 0.1299 0.5016 ( 868 PWs) bands (ev): 1.0359 1.0359 5.0149 5.0149 7.9109 7.9109 8.6882 8.6882 10.2290 10.2290 11.5220 11.5220 12.2968 12.2968 13.0175 13.0175 13.5788 13.5788 18.0318 18.0318 19.4860 19.4860 k = 0.2333 0.1347 0.5016 ( 872 PWs) bands (ev): 1.0836 1.0836 5.0921 5.0921 7.7798 7.7798 8.6197 8.6197 10.1784 10.1784 11.5520 11.5520 12.3022 12.3022 13.0590 13.0590 13.6338 13.6338 17.9221 17.9221 19.4025 19.4025 k = 0.2417 0.1395 0.5016 ( 876 PWs) bands (ev): 1.1330 1.1330 5.1715 5.1715 7.6484 7.6484 8.5528 8.5528 10.1273 10.1273 11.5825 11.5825 12.3074 12.3074 13.1000 13.1000 13.6868 13.6868 17.8077 17.8077 19.3199 19.3199 k = 0.2500 0.1443 0.5016 ( 876 PWs) bands (ev): 1.1841 1.1841 5.2531 5.2531 7.5171 7.5171 8.4877 8.4877 10.0757 10.0757 11.6135 11.6135 12.3127 12.3127 13.1406 13.1406 13.7378 13.7378 17.6892 17.6892 19.2382 19.2382 k = 0.2583 0.1491 0.5016 ( 876 PWs) bands (ev): 1.2368 1.2368 5.3368 5.3368 7.3859 7.3859 8.4244 8.4244 10.0236 10.0236 11.6447 11.6447 12.3179 12.3179 13.1806 13.1806 13.7866 13.7866 17.5670 17.5670 19.1576 19.1576 k = 0.2667 0.1540 0.5016 ( 872 PWs) bands (ev): 1.2910 1.2910 5.4226 5.4226 7.2549 7.2549 8.3629 8.3629 9.9711 9.9711 11.6763 11.6763 12.3231 12.3231 13.2203 13.2203 13.8335 13.8335 17.4415 17.4415 19.0780 19.0780 k = 0.2750 0.1588 0.5016 ( 872 PWs) bands (ev): 1.3469 1.3469 5.5103 5.5103 7.1242 7.1242 8.3033 8.3033 9.9181 9.9181 11.7079 11.7079 12.3280 12.3280 13.2593 13.2593 13.8782 13.8782 17.3134 17.3134 18.9998 18.9998 k = 0.2833 0.1636 0.5016 ( 872 PWs) bands (ev): 1.4042 1.4042 5.5999 5.5999 6.9939 6.9939 8.2455 8.2455 9.8648 9.8648 11.7396 11.7396 12.3329 12.3329 13.2977 13.2977 13.9209 13.9209 17.1831 17.1831 18.9229 18.9229 k = 0.2917 0.1684 0.5016 ( 868 PWs) bands (ev): 1.4631 1.4631 5.6913 5.6913 6.8643 6.8643 8.1899 8.1899 9.8111 9.8111 11.7713 11.7713 12.3375 12.3375 13.3357 13.3357 13.9617 13.9617 17.0513 17.0513 18.8474 18.8474 k = 0.3000 0.1732 0.5016 ( 868 PWs) bands (ev): 1.5235 1.5235 5.7843 5.7843 6.7353 6.7353 8.1360 8.1360 9.7569 9.7569 11.8028 11.8028 12.3420 12.3420 13.3729 13.3729 14.0005 14.0005 16.9186 16.9186 18.7736 18.7736 k = 0.3083 0.1780 0.5016 ( 870 PWs) bands (ev): 1.5853 1.5853 5.8789 5.8789 6.6071 6.6071 8.0841 8.0841 9.7023 9.7023 11.8341 11.8341 12.3462 12.3462 13.4094 13.4094 14.0372 14.0372 16.7854 16.7854 18.7014 18.7014 k = 0.3167 0.1828 0.5016 ( 870 PWs) bands (ev): 1.6485 1.6485 5.9749 5.9749 6.4799 6.4799 8.0343 8.0343 9.6473 9.6473 11.8651 11.8651 12.3502 12.3502 13.4454 13.4454 14.0721 14.0721 16.6525 16.6525 18.6310 18.6310 k = 0.3250 0.1876 0.5016 ( 870 PWs) bands (ev): 1.7130 1.7130 6.0722 6.0722 6.3538 6.3538 7.9865 7.9865 9.5919 9.5919 11.8956 11.8956 12.3540 12.3540 13.4806 13.4806 14.1050 14.1050 16.5204 16.5204 18.5625 18.5625 k = 0.3333 0.1925 0.5016 ( 870 PWs) bands (ev): 1.7788 1.7788 6.1699 6.1699 6.2297 6.2297 7.9408 7.9408 9.5359 9.5359 11.9257 11.9257 12.3574 12.3574 13.5150 13.5150 14.1361 14.1361 16.3896 16.3896 18.4961 18.4961 k = 0.3417 0.1973 0.5016 ( 874 PWs) bands (ev): 1.8458 1.8458 6.1045 6.1045 6.2711 6.2711 7.8971 7.8971 9.4792 9.4792 11.9550 11.9550 12.3605 12.3605 13.5486 13.5486 14.1654 14.1654 16.2608 16.2608 18.4317 18.4317 k = 0.3500 0.2021 0.5016 ( 870 PWs) bands (ev): 1.9139 1.9139 5.9825 5.9825 6.3715 6.3715 7.8557 7.8557 9.4219 9.4219 11.9837 11.9837 12.3634 12.3634 13.5814 13.5814 14.1929 14.1929 16.1345 16.1345 18.3696 18.3696 k = 0.3583 0.2069 0.5016 ( 874 PWs) bands (ev): 1.9830 1.9830 5.8619 5.8619 6.4729 6.4729 7.8163 7.8163 9.3637 9.3637 12.0116 12.0116 12.3658 12.3658 13.6131 13.6131 14.2187 14.2187 16.0112 16.0112 18.3098 18.3098 k = 0.3667 0.2117 0.5016 ( 872 PWs) bands (ev): 2.0531 2.0531 5.7432 5.7432 6.5749 6.5749 7.7791 7.7791 9.3048 9.3048 12.0387 12.0387 12.3680 12.3680 13.6437 13.6437 14.2428 14.2428 15.8916 15.8916 18.2525 18.2525 k = 0.3750 0.2165 0.5016 ( 872 PWs) bands (ev): 2.1238 2.1238 5.6264 5.6264 6.6774 6.6774 7.7441 7.7441 9.2448 9.2448 12.0647 12.0647 12.3699 12.3699 13.6732 13.6732 14.2652 14.2652 15.7761 15.7761 18.1979 18.1979 k = 0.3833 0.2213 0.5016 ( 872 PWs) bands (ev): 2.1951 2.1951 5.5118 5.5118 6.7803 6.7803 7.7112 7.7112 9.1838 9.1838 12.0895 12.0895 12.3714 12.3714 13.7014 13.7014 14.2860 14.2860 15.6653 15.6653 18.1459 18.1459 k = 0.3917 0.2261 0.5016 ( 872 PWs) bands (ev): 2.2668 2.2668 5.3997 5.3997 6.8833 6.8833 7.6806 7.6806 9.1215 9.1215 12.1132 12.1132 12.3726 12.3726 13.7283 13.7283 14.3052 14.3052 15.5597 15.5597 18.0968 18.0968 k = 0.4000 0.2309 0.5016 ( 876 PWs) bands (ev): 2.3385 2.3385 5.2904 5.2904 6.9862 6.9862 7.6522 7.6522 9.0579 9.0579 12.1354 12.1354 12.3735 12.3735 13.7537 13.7537 14.3228 14.3228 15.4597 15.4597 18.0506 18.0507 k = 0.4083 0.2358 0.5016 ( 876 PWs) bands (ev): 2.4099 2.4099 5.1842 5.1842 7.0890 7.0890 7.6260 7.6260 8.9930 8.9930 12.1563 12.1563 12.3741 12.3741 13.7776 13.7776 14.3389 14.3389 15.3658 15.3658 18.0076 18.0076 k = 0.4167 0.2406 0.5016 ( 872 PWs) bands (ev): 2.4806 2.4806 5.0817 5.0817 7.1913 7.1913 7.6021 7.6021 8.9264 8.9264 12.1759 12.1759 12.3745 12.3745 13.7998 13.7998 14.3535 14.3535 15.2785 15.2785 17.9679 17.9679 k = 0.4250 0.2454 0.5016 ( 872 PWs) bands (ev): 2.5501 2.5501 4.9834 4.9834 7.2930 7.2930 7.5805 7.5805 8.8582 8.8582 12.1937 12.1937 12.3746 12.3746 13.8203 13.8203 14.3665 14.3665 15.1983 15.1983 17.9314 17.9314 k = 0.4333 0.2502 0.5016 ( 872 PWs) bands (ev): 2.6177 2.6177 4.8899 4.8899 7.3939 7.3939 7.5612 7.5612 8.7882 8.7882 12.2099 12.2099 12.3745 12.3745 13.8390 13.8390 14.3781 14.3781 15.1254 15.1254 17.8985 17.8985 k = 0.4417 0.2550 0.5016 ( 870 PWs) bands (ev): 2.6825 2.6825 4.8022 4.8022 7.4933 7.4933 7.5447 7.5447 8.7162 8.7162 12.2243 12.2243 12.3743 12.3743 13.8558 13.8558 14.3883 14.3883 15.0602 15.0602 17.8691 17.8691 k = 0.4500 0.2598 0.5016 ( 870 PWs) bands (ev): 2.7436 2.7436 4.7213 4.7213 7.5281 7.5281 7.5939 7.5939 8.6423 8.6423 12.2369 12.2369 12.3740 12.3740 13.8705 13.8705 14.3971 14.3971 15.0032 15.0032 17.8434 17.8434 k = 0.4583 0.2646 0.5016 ( 870 PWs) bands (ev): 2.7996 2.7996 4.6484 4.6484 7.5159 7.5159 7.6910 7.6910 8.5663 8.5663 12.2476 12.2476 12.3737 12.3737 13.8831 13.8831 14.4044 14.4044 14.9544 14.9544 17.8214 17.8214 k = 0.4667 0.2694 0.5016 ( 870 PWs) bands (ev): 2.8490 2.8490 4.5851 4.5851 7.5057 7.5057 7.7870 7.7870 8.4882 8.4882 12.2564 12.2564 12.3733 12.3733 13.8935 13.8935 14.4104 14.4104 14.9142 14.9142 17.8034 17.8034 k = 0.4750 0.2742 0.5016 ( 864 PWs) bands (ev): 2.8902 2.8902 4.5332 4.5332 7.4978 7.4978 7.8814 7.8814 8.4080 8.4080 12.2634 12.2634 12.3731 12.3731 13.9018 13.9018 14.4151 14.4151 14.8828 14.8828 17.7893 17.7893 k = 0.4833 0.2791 0.5016 ( 864 PWs) bands (ev): 2.9213 2.9213 4.4944 4.4944 7.4921 7.4921 7.9741 7.9741 8.3256 8.3256 12.2683 12.2683 12.3729 12.3729 13.9077 13.9077 14.4184 14.4184 14.8602 14.8602 17.7791 17.7791 k = 0.4917 0.2839 0.5016 ( 860 PWs) bands (ev): 2.9408 2.9408 4.4704 4.4704 7.4887 7.4887 8.0647 8.0647 8.2413 8.2413 12.2713 12.2713 12.3727 12.3727 13.9112 13.9112 14.4204 14.4204 14.8467 14.8467 17.7730 17.7730 k = 0.5000 0.2887 0.5016 ( 856 PWs) bands (ev): 2.9474 2.9474 4.4622 4.4622 7.4876 7.4876 8.1447 8.1447 8.1634 8.1634 12.2724 12.2724 12.3727 12.3727 13.9125 13.9125 14.4211 14.4211 14.8422 14.8422 17.7710 17.7710 k = 0.5000 0.2887 0.5016 ( 856 PWs) bands (ev): 2.9474 2.9474 4.4622 4.4622 7.4876 7.4876 8.1447 8.1447 8.1634 8.1634 12.2724 12.2724 12.3727 12.3727 13.9125 13.9125 14.4211 14.4211 14.8422 14.8422 17.7710 17.7710 k = 0.4952 0.2969 0.5016 ( 868 PWs) bands (ev): 2.9483 2.9483 4.4624 4.4624 7.4849 7.4849 8.1449 8.1449 8.1640 8.1640 12.2735 12.2735 12.3726 12.3726 13.9123 13.9123 14.4173 14.4173 14.8418 14.8418 17.7801 17.7801 k = 0.4905 0.3052 0.5016 ( 868 PWs) bands (ev): 2.9510 2.9510 4.4631 4.4631 7.4774 7.4774 8.1456 8.1456 8.1665 8.1665 12.2773 12.2773 12.3725 12.3725 13.9119 13.9119 14.4069 14.4069 14.8408 14.8408 17.8074 17.8074 k = 0.4857 0.3134 0.5016 ( 868 PWs) bands (ev): 2.9555 2.9555 4.4642 4.4642 7.4650 7.4650 8.1466 8.1466 8.1706 8.1706 12.2837 12.2837 12.3723 12.3723 13.9114 13.9114 14.3900 14.3900 14.8393 14.8393 17.8524 17.8524 k = 0.4810 0.3217 0.5016 ( 868 PWs) bands (ev): 2.9619 2.9619 4.4657 4.4657 7.4477 7.4477 8.1481 8.1481 8.1764 8.1764 12.2926 12.2926 12.3720 12.3720 13.9106 13.9106 14.3672 14.3672 14.8371 14.8371 17.9143 17.9143 k = 0.4762 0.3299 0.5016 ( 868 PWs) bands (ev): 2.9700 2.9700 4.4676 4.4676 7.4256 7.4256 8.1500 8.1500 8.1838 8.1838 12.3039 12.3039 12.3717 12.3717 13.9096 13.9096 14.3395 14.3395 14.8343 14.8343 17.9923 17.9923 k = 0.4714 0.3382 0.5016 ( 872 PWs) bands (ev): 2.9800 2.9800 4.4699 4.4699 7.3989 7.3989 8.1524 8.1524 8.1926 8.1926 12.3175 12.3175 12.3715 12.3715 13.9083 13.9083 14.3076 14.3076 14.8307 14.8307 18.0852 18.0852 k = 0.4667 0.3464 0.5016 ( 872 PWs) bands (ev): 2.9918 2.9918 4.4725 4.4725 7.3677 7.3677 8.1552 8.1552 8.2031 8.2031 12.3331 12.3331 12.3718 12.3718 13.9068 13.9068 14.2726 14.2726 14.8265 14.8265 18.1921 18.1921 k = 0.4619 0.3547 0.5016 ( 876 PWs) bands (ev): 3.0054 3.0054 4.4753 4.4753 7.3321 7.3321 8.1585 8.1585 8.2149 8.2149 12.3489 12.3489 12.3741 12.3741 13.9051 13.9051 14.2354 14.2354 14.8214 14.8214 18.3119 18.3119 k = 0.4571 0.3629 0.5016 ( 876 PWs) bands (ev): 3.0208 3.0208 4.4784 4.4784 7.2925 7.2925 8.1622 8.1622 8.2281 8.2281 12.3593 12.3593 12.3845 12.3845 13.9030 13.9030 14.1968 14.1968 14.8156 14.8156 18.4435 18.4435 k = 0.4524 0.3712 0.5016 ( 876 PWs) bands (ev): 3.0380 3.0380 4.4816 4.4816 7.2491 7.2491 8.1665 8.1665 8.2426 8.2426 12.3618 12.3618 12.4052 12.4052 13.9007 13.9007 14.1577 14.1577 14.8087 14.8087 18.5859 18.5859 k = 0.4476 0.3794 0.5016 ( 880 PWs) bands (ev): 3.0570 3.0570 4.4849 4.4849 7.2020 7.2020 8.1712 8.1712 8.2582 8.2582 12.3616 12.3616 12.4308 12.4308 13.8980 13.8980 14.1185 14.1185 14.8008 14.8008 18.7383 18.7383 k = 0.4429 0.3876 0.5016 ( 880 PWs) bands (ev): 3.0778 3.0778 4.4882 4.4882 7.1516 7.1516 8.1765 8.1765 8.2749 8.2749 12.3607 12.3607 12.4595 12.4595 13.8949 13.8949 14.0803 14.0803 14.7918 14.7918 18.8998 18.8998 k = 0.4381 0.3959 0.5016 ( 878 PWs) bands (ev): 3.1004 3.1004 4.4914 4.4914 7.0983 7.0983 8.1823 8.1823 8.2926 8.2926 12.3595 12.3595 12.4911 12.4911 13.8913 13.8913 14.0436 14.0436 14.7814 14.7814 19.0695 19.0695 k = 0.4333 0.4041 0.5016 ( 874 PWs) bands (ev): 3.1249 3.1249 4.4943 4.4943 7.0424 7.0424 8.1886 8.1886 8.3110 8.3110 12.3580 12.3580 12.5254 12.5254 13.8870 13.8870 14.0087 14.0087 14.7696 14.7696 19.1822 19.1822 k = 0.4286 0.4124 0.5016 ( 874 PWs) bands (ev): 3.1511 3.1511 4.4968 4.4968 6.9842 6.9842 8.1956 8.1956 8.3300 8.3300 12.3563 12.3563 12.5620 12.5620 13.8817 13.8817 13.9765 13.9765 14.7561 14.7561 18.9800 18.9800 k = 0.4238 0.4206 0.5016 ( 876 PWs) bands (ev): 3.1791 3.1791 4.4986 4.4986 6.9241 6.9241 8.2031 8.2031 8.3495 8.3495 12.3544 12.3544 12.6010 12.6010 13.8748 13.8748 13.9476 13.9476 14.7408 14.7408 18.7811 18.7811 k = 0.4190 0.4289 0.5016 ( 876 PWs) bands (ev): 3.2090 3.2090 4.4998 4.4998 6.8627 6.8627 8.2112 8.2112 8.3693 8.3693 12.3524 12.3524 12.6425 12.6425 13.8651 13.8651 13.9235 13.9235 14.7233 14.7233 18.5885 18.5885 k = 0.4143 0.4371 0.5016 ( 872 PWs) bands (ev): 3.2406 3.2406 4.4999 4.4999 6.8002 6.8002 8.2199 8.2199 8.3893 8.3893 12.3504 12.3504 12.6863 12.6863 13.8514 13.8514 13.9055 13.9055 14.7035 14.7035 18.4028 18.4028 k = 0.4095 0.4454 0.5016 ( 872 PWs) bands (ev): 3.2740 3.2740 4.4988 4.4988 6.7373 6.7373 8.2293 8.2293 8.4090 8.4090 12.3482 12.3482 12.7326 12.7326 13.8345 13.8345 13.8931 13.8931 14.6809 14.6809 18.2247 18.2247 k = 0.4048 0.4536 0.5016 ( 872 PWs) bands (ev): 3.3092 3.3092 4.4962 4.4962 6.6745 6.6745 8.2394 8.2394 8.4284 8.4284 12.3460 12.3460 12.7811 12.7811 13.8162 13.8162 13.8841 13.8841 14.6552 14.6552 18.0548 18.0548 k = 0.4000 0.4619 0.5016 ( 868 PWs) bands (ev): 3.3462 3.3462 4.4917 4.4917 6.6123 6.6123 8.2502 8.2502 8.4472 8.4472 12.3437 12.3437 12.8320 12.8320 13.7987 13.7987 13.8769 13.8769 14.6262 14.6262 17.8935 17.8935 k = 0.3952 0.4701 0.5016 ( 868 PWs) bands (ev): 3.3850 3.3850 4.4851 4.4851 6.5512 6.5512 8.2617 8.2617 8.4651 8.4651 12.3413 12.3413 12.8851 12.8851 13.7826 13.7826 13.8703 13.8703 14.5934 14.5934 17.7417 17.7417 k = 0.3905 0.4784 0.5016 ( 868 PWs) bands (ev): 3.4256 3.4256 4.4759 4.4759 6.4919 6.4919 8.2739 8.2739 8.4819 8.4819 12.3390 12.3390 12.9405 12.9405 13.7683 13.7683 13.8641 13.8641 14.5566 14.5566 17.5998 17.5998 k = 0.3857 0.4866 0.5016 ( 868 PWs) bands (ev): 3.4679 3.4679 4.4637 4.4637 6.4350 6.4350 8.2868 8.2868 8.4972 8.4972 12.3366 12.3366 12.9980 12.9980 13.7564 13.7564 13.8579 13.8579 14.5153 14.5153 17.4685 17.4685 k = 0.3810 0.4949 0.5016 ( 864 PWs) bands (ev): 3.5121 3.5121 4.4483 4.4483 6.3811 6.3811 8.3006 8.3006 8.5109 8.5109 12.3343 12.3343 13.0578 13.0578 13.7465 13.7465 13.8518 13.8518 14.4695 14.4695 17.3483 17.3483 k = 0.3762 0.5031 0.5016 ( 864 PWs) bands (ev): 3.5580 3.5580 4.4291 4.4291 6.3307 6.3307 8.3151 8.3151 8.5225 8.5225 12.3320 12.3320 13.1196 13.1196 13.7387 13.7387 13.8454 13.8454 14.4189 14.4189 17.2396 17.2396 k = 0.3714 0.5114 0.5016 ( 864 PWs) bands (ev): 3.6056 3.6056 4.4057 4.4057 6.2845 6.2845 8.3304 8.3304 8.5318 8.5318 12.3298 12.3298 13.1835 13.1835 13.7329 13.7329 13.8390 13.8390 14.3636 14.3636 17.1429 17.1429 k = 0.3667 0.5196 0.5016 ( 860 PWs) bands (ev): 3.6551 3.6551 4.3780 4.3780 6.2430 6.2430 8.3466 8.3466 8.5385 8.5385 12.3280 12.3280 13.2494 13.2494 13.7293 13.7293 13.8324 13.8324 14.3035 14.3035 17.0583 17.0583 k = 0.3619 0.5279 0.5016 ( 860 PWs) bands (ev): 3.7063 3.7063 4.3455 4.3455 6.2065 6.2065 8.3636 8.3636 8.5421 8.5421 12.3261 12.3261 13.3172 13.3172 13.7274 13.7274 13.8257 13.8257 14.2391 14.2391 16.9859 16.9859 k = 0.3571 0.5361 0.5016 ( 860 PWs) bands (ev): 3.7592 3.7592 4.3082 4.3082 6.1755 6.1755 8.3815 8.3815 8.5425 8.5425 12.3244 12.3244 13.3869 13.3869 13.7272 13.7272 13.8190 13.8190 14.1707 14.1707 16.9255 16.9255 k = 0.3524 0.5444 0.5016 ( 860 PWs) bands (ev): 3.8139 3.8139 4.2660 4.2660 6.1501 6.1501 8.4002 8.4002 8.5392 8.5392 12.3230 12.3230 13.4580 13.4580 13.7285 13.7285 13.8124 13.8124 14.0990 14.0990 16.8771 16.8771 k = 0.3476 0.5526 0.5016 ( 856 PWs) bands (ev): 3.8704 3.8704 4.2190 4.2190 6.1305 6.1305 8.4199 8.4199 8.5321 8.5321 12.3218 12.3218 13.5302 13.5302 13.7311 13.7311 13.8064 13.8064 14.0251 14.0251 16.8401 16.8401 k = 0.3429 0.5609 0.5016 ( 852 PWs) bands (ev): 3.9287 3.9287 4.1671 4.1671 6.1167 6.1167 8.4405 8.4405 8.5207 8.5207 12.3210 12.3210 13.6021 13.6021 13.7342 13.7342 13.8017 13.8017 13.9504 13.9504 16.8143 16.8143 k = 0.3381 0.5691 0.5016 ( 852 PWs) bands (ev): 3.9886 3.9886 4.1108 4.1108 6.1085 6.1085 8.4620 8.4620 8.5049 8.5049 12.3204 12.3204 13.6679 13.6679 13.7370 13.7370 13.8018 13.8018 13.8786 13.8786 16.7992 16.7992 k = 0.3333 0.5774 0.5016 ( 852 PWs) bands (ev): 4.0477 4.0477 4.0528 4.0528 6.1059 6.1059 8.4840 8.4840 8.4848 8.4848 12.3202 12.3202 13.7024 13.7024 13.7376 13.7376 13.8178 13.8178 13.8263 13.8263 16.7943 16.7943 k = 0.3333 0.5774 0.5016 ( 852 PWs) bands (ev): 4.0477 4.0477 4.0528 4.0528 6.1059 6.1059 8.4840 8.4840 8.4848 8.4848 12.3202 12.3202 13.7024 13.7024 13.7376 13.7376 13.8178 13.8178 13.8263 13.8263 16.7943 16.7943 k = 0.3285 0.5690 0.5016 ( 852 PWs) bands (ev): 3.9849 3.9849 4.1146 4.1146 6.1085 6.1085 8.4587 8.4587 8.5081 8.5081 12.3204 12.3204 13.6662 13.6662 13.7369 13.7369 13.8017 13.8017 13.8807 13.8807 16.7992 16.7992 k = 0.3237 0.5606 0.5016 ( 856 PWs) bands (ev): 3.9160 3.9160 4.1806 4.1806 6.1163 6.1163 8.4277 8.4277 8.5328 8.5328 12.3210 12.3210 13.5962 13.5962 13.7325 13.7325 13.8031 13.8031 13.9578 13.9578 16.8136 16.8136 k = 0.3188 0.5522 0.5016 ( 856 PWs) bands (ev): 3.8441 3.8441 4.2484 4.2484 6.1288 6.1288 8.3916 8.3916 8.5585 8.5585 12.3220 12.3220 13.5193 13.5193 13.7253 13.7253 13.8113 13.8113 14.0415 14.0415 16.8372 16.8372 k = 0.3140 0.5439 0.5016 ( 856 PWs) bands (ev): 3.7694 3.7694 4.3180 4.3180 6.1459 6.1459 8.3501 8.3501 8.5852 8.5852 12.3233 12.3233 13.4412 13.4412 13.7164 13.7164 13.8225 13.8225 14.1287 14.1287 16.8694 16.8694 k = 0.3092 0.5355 0.5016 ( 856 PWs) bands (ev): 3.6925 3.6925 4.3892 4.3892 6.1671 6.1671 8.3033 8.3033 8.6129 8.6129 12.3251 12.3251 13.3636 13.3636 13.7062 13.7062 13.8357 13.8357 14.2184 14.2184 16.9099 16.9099 k = 0.3043 0.5271 0.5016 ( 856 PWs) bands (ev): 3.6137 3.6137 4.4622 4.4622 6.1921 6.1921 8.2513 8.2513 8.6416 8.6416 12.3271 12.3271 13.2875 13.2875 13.6952 13.6952 13.8503 13.8503 14.3103 14.3103 16.9585 16.9585 k = 0.2995 0.5188 0.5016 ( 860 PWs) bands (ev): 3.5333 3.5333 4.5370 4.5370 6.2208 6.2208 8.1941 8.1941 8.6713 8.6713 12.3293 12.3293 13.2131 13.2131 13.6833 13.6833 13.8657 13.8657 14.4041 14.4041 17.0148 17.0148 k = 0.2947 0.5104 0.5016 ( 860 PWs) bands (ev): 3.4517 3.4517 4.6134 4.6134 6.2528 6.2528 8.1320 8.1320 8.7020 8.7020 12.3319 12.3319 13.1408 13.1408 13.6709 13.6709 13.8821 13.8821 14.4997 14.4997 17.0787 17.0787 k = 0.2899 0.5020 0.5016 ( 860 PWs) bands (ev): 3.3692 3.3692 4.6915 4.6915 6.2879 6.2879 8.0650 8.0650 8.7338 8.7338 12.3347 12.3347 13.0706 13.0706 13.6579 13.6579 13.8990 13.8990 14.5971 14.5971 17.1498 17.1498 k = 0.2850 0.4937 0.5016 ( 864 PWs) bands (ev): 3.2861 3.2861 4.7712 4.7712 6.3259 6.3259 7.9936 7.9936 8.7665 8.7665 12.3376 12.3376 13.0027 13.0027 13.6443 13.6443 13.9161 13.9161 14.6960 14.6960 17.2281 17.2281 k = 0.2802 0.4853 0.5016 ( 864 PWs) bands (ev): 3.2025 3.2025 4.8527 4.8527 6.3667 6.3667 7.9179 7.9179 8.8002 8.8002 12.3406 12.3406 12.9370 12.9370 13.6302 13.6302 13.9336 13.9336 14.7965 14.7965 17.3133 17.3133 k = 0.2754 0.4769 0.5016 ( 864 PWs) bands (ev): 3.1188 3.1188 4.9358 4.9358 6.4100 6.4100 7.8382 7.8382 8.8350 8.8350 12.3436 12.3436 12.8735 12.8735 13.6156 13.6156 13.9511 13.9511 14.8986 14.8986 17.4052 17.4052 k = 0.2705 0.4686 0.5016 ( 864 PWs) bands (ev): 3.0350 3.0350 5.0205 5.0205 6.4558 6.4558 7.7549 7.7549 8.8707 8.8707 12.3465 12.3465 12.8121 12.8121 13.6005 13.6005 13.9684 13.9684 15.0020 15.0020 17.5038 17.5038 k = 0.2657 0.4602 0.5016 ( 864 PWs) bands (ev): 2.9515 2.9515 5.1068 5.1068 6.5038 6.5038 7.6683 7.6683 8.9075 8.9075 12.3492 12.3492 12.7527 12.7527 13.5848 13.5848 13.9855 13.9855 15.1068 15.1068 17.6089 17.6089 k = 0.2609 0.4518 0.5016 ( 860 PWs) bands (ev): 2.8683 2.8683 5.1948 5.1948 6.5541 6.5541 7.5788 7.5788 8.9453 8.9453 12.3518 12.3518 12.6953 12.6953 13.5687 13.5687 14.0021 14.0021 15.2130 15.2130 17.7203 17.7203 k = 0.2560 0.4435 0.5016 ( 860 PWs) bands (ev): 2.7855 2.7855 5.2843 5.2843 6.6064 6.6064 7.4866 7.4866 8.9840 8.9840 12.3541 12.3541 12.6397 12.6397 13.5520 13.5520 14.0180 14.0180 15.3203 15.3203 17.8380 17.8380 k = 0.2512 0.4351 0.5016 ( 864 PWs) bands (ev): 2.7033 2.7033 5.3754 5.3754 6.6607 6.6607 7.3921 7.3921 9.0235 9.0235 12.3559 12.3559 12.5858 12.5858 13.5348 13.5348 14.0330 14.0330 15.4286 15.4286 17.9617 17.9617 k = 0.2464 0.4267 0.5016 ( 864 PWs) bands (ev): 2.6219 2.6219 5.4680 5.4680 6.7168 6.7168 7.2957 7.2957 9.0641 9.0641 12.3572 12.3572 12.5336 12.5336 13.5172 13.5172 14.0471 14.0471 15.5381 15.5381 18.0913 18.0913 k = 0.2415 0.4184 0.5016 ( 868 PWs) bands (ev): 2.5412 2.5412 5.5621 5.5621 6.7748 6.7748 7.1976 7.1976 9.1055 9.1055 12.3577 12.3577 12.4833 12.4833 13.4989 13.4989 14.0599 14.0599 15.6485 15.6485 18.2267 18.2267 k = 0.2367 0.4100 0.5016 ( 872 PWs) bands (ev): 2.4614 2.4614 5.6576 5.6576 6.8344 6.8344 7.0984 7.0984 9.1477 9.1477 12.3565 12.3565 12.4354 12.4354 13.4802 13.4802 14.0714 14.0714 15.7598 15.7598 18.3677 18.3677 k = 0.2319 0.4016 0.5016 ( 872 PWs) bands (ev): 2.3826 2.3826 5.7547 5.7547 6.8952 6.8952 6.9987 6.9987 9.1909 9.1909 12.3497 12.3497 12.3941 12.3941 13.4610 13.4610 14.0813 14.0813 15.8718 15.8718 18.5142 18.5142 k = 0.2271 0.3933 0.5016 ( 872 PWs) bands (ev): 2.3049 2.3049 5.8532 5.8532 6.8943 6.8943 6.9615 6.9615 9.2349 9.2349 12.3229 12.3229 12.3734 12.3734 13.4413 13.4413 14.0894 14.0894 15.9846 15.9846 18.6661 18.6661 k = 0.2222 0.3849 0.5016 ( 872 PWs) bands (ev): 2.2283 2.2283 5.9531 5.9531 6.7939 6.7939 7.0248 7.0248 9.2798 9.2798 12.2813 12.2813 12.3681 12.3681 13.4211 13.4211 14.0956 14.0956 16.0979 16.0979 18.8232 18.8232 k = 0.2174 0.3765 0.5016 ( 868 PWs) bands (ev): 2.1529 2.1529 6.0544 6.0544 6.6922 6.6922 7.0909 7.0909 9.3254 9.3254 12.2373 12.2373 12.3658 12.3658 13.4003 13.4003 14.0996 14.0996 16.2116 16.2116 18.9854 18.9854 k = 0.2126 0.3682 0.5016 ( 864 PWs) bands (ev): 2.0787 2.0787 6.1570 6.1570 6.5904 6.5904 7.1586 7.1586 9.3718 9.3718 12.1933 12.1933 12.3641 12.3641 13.3790 13.3790 14.1013 14.1013 16.3256 16.3256 19.1525 19.1525 k = 0.2077 0.3598 0.5016 ( 864 PWs) bands (ev): 2.0058 2.0058 6.2609 6.2609 6.4887 6.4887 7.2277 7.2277 9.4188 9.4188 12.1495 12.1495 12.3622 12.3622 13.3572 13.3572 14.1003 14.1003 16.4398 16.4398 19.3243 19.3243 k = 0.2029 0.3514 0.5016 ( 864 PWs) bands (ev): 1.9343 1.9343 6.3655 6.3655 6.3881 6.3881 7.2983 7.2983 9.4665 9.4665 12.1063 12.1063 12.3601 12.3601 13.3349 13.3349 14.0966 14.0966 16.5540 16.5540 19.5007 19.5007 k = 0.1981 0.3431 0.5016 ( 864 PWs) bands (ev): 1.8641 1.8641 6.2866 6.2866 6.4727 6.4727 7.3702 7.3702 9.5148 9.5148 12.0637 12.0637 12.3576 12.3576 13.3120 13.3120 14.0899 14.0899 16.6681 16.6681 19.6816 19.6816 k = 0.1932 0.3347 0.5016 ( 864 PWs) bands (ev): 1.7953 1.7953 6.1868 6.1868 6.5802 6.5802 7.4434 7.4434 9.5637 9.5637 12.0218 12.0218 12.3549 12.3549 13.2885 13.2885 14.0802 14.0802 16.7819 16.7819 19.8667 19.8667 k = 0.1884 0.3263 0.5016 ( 864 PWs) bands (ev): 1.7279 1.7279 6.0879 6.0879 6.6890 6.6890 7.5179 7.5179 9.6131 9.6131 11.9806 11.9806 12.3518 12.3518 13.2644 13.2644 14.0673 14.0673 16.8952 16.8952 20.0556 20.0556 k = 0.1836 0.3180 0.5016 ( 864 PWs) bands (ev): 1.6621 1.6621 5.9901 5.9901 6.7988 6.7988 7.5937 7.5937 9.6629 9.6629 11.9400 11.9400 12.3485 12.3485 13.2398 13.2398 14.0510 14.0510 17.0078 17.0078 20.2372 20.2372 k = 0.1787 0.3096 0.5016 ( 872 PWs) bands (ev): 1.5977 1.5977 5.8936 5.8936 6.9096 6.9096 7.6706 7.6706 9.7129 9.7129 11.8999 11.8999 12.3447 12.3447 13.2143 13.2143 14.0313 14.0313 17.1196 17.1196 20.2202 20.2202 k = 0.1739 0.3012 0.5016 ( 872 PWs) bands (ev): 1.5348 1.5348 5.7984 5.7984 7.0214 7.0214 7.7487 7.7487 9.7635 9.7635 11.8606 11.8606 12.3407 12.3407 13.1885 13.1885 14.0080 14.0080 17.2303 17.2303 20.1821 20.1821 k = 0.1691 0.2929 0.5016 ( 872 PWs) bands (ev): 1.4735 1.4735 5.7048 5.7048 7.1342 7.1342 7.8279 7.8279 9.8144 9.8144 11.8219 11.8219 12.3365 12.3365 13.1619 13.1619 13.9812 13.9812 17.3398 17.3398 20.1496 20.1496 k = 0.1643 0.2845 0.5016 ( 872 PWs) bands (ev): 1.4138 1.4138 5.6129 5.6129 7.2478 7.2478 7.9082 7.9082 9.8654 9.8654 11.7839 11.7839 12.3321 12.3321 13.1348 13.1348 13.9507 13.9507 17.4478 17.4478 20.1232 20.1232 k = 0.1594 0.2761 0.5016 ( 868 PWs) bands (ev): 1.3557 1.3557 5.5227 5.5227 7.3623 7.3623 7.9895 7.9895 9.9167 9.9167 11.7466 11.7466 12.3276 12.3276 13.1070 13.1070 13.9167 13.9167 17.5540 17.5540 20.1031 20.1031 k = 0.1546 0.2678 0.5016 ( 862 PWs) bands (ev): 1.2992 1.2992 5.4343 5.4343 7.4775 7.4775 8.0718 8.0718 9.9682 9.9682 11.7101 11.7101 12.3229 12.3229 13.0785 13.0785 13.8790 13.8790 17.6583 17.6583 20.0890 20.0890 k = 0.1498 0.2594 0.5016 ( 862 PWs) bands (ev): 1.2443 1.2443 5.3479 5.3479 7.5933 7.5933 8.1550 8.1550 10.0194 10.0194 11.6742 11.6742 12.3179 12.3179 13.0492 13.0492 13.8376 13.8376 17.7604 17.7604 20.0810 20.0810 k = 0.1449 0.2510 0.5016 ( 862 PWs) bands (ev): 1.1911 1.1911 5.2636 5.2636 7.7097 7.7097 8.2391 8.2391 10.0706 10.0706 11.6390 11.6390 12.3128 12.3128 13.0192 13.0192 13.7928 13.7928 17.8599 17.8599 20.0790 20.0790 k = 0.1401 0.2427 0.5016 ( 866 PWs) bands (ev): 1.1395 1.1395 5.1813 5.1813 7.8265 7.8265 8.3241 8.3241 10.1214 10.1214 11.6046 11.6046 12.3075 12.3075 12.9884 12.9884 13.7445 13.7445 17.9568 17.9568 20.0827 20.0827 k = 0.1353 0.2343 0.5016 ( 862 PWs) bands (ev): 1.0896 1.0896 5.1013 5.1013 7.9438 7.9438 8.4099 8.4099 10.1722 10.1722 11.5711 11.5711 12.3023 12.3023 12.9568 12.9568 13.6929 13.6929 18.0507 18.0507 20.0920 20.0920 k = 0.1304 0.2259 0.5016 ( 864 PWs) bands (ev): 1.0413 1.0413 5.0235 5.0235 8.0613 8.0613 8.4963 8.4963 10.2225 10.2225 11.5384 11.5384 12.2969 12.2969 12.9244 12.9244 13.6381 13.6381 18.1414 18.1414 20.1066 20.1066 k = 0.1256 0.2176 0.5016 ( 860 PWs) bands (ev): 0.9948 0.9948 4.9481 4.9481 8.1790 8.1790 8.5835 8.5835 10.2725 10.2725 11.5066 11.5066 12.2916 12.2916 12.8911 12.8911 13.5803 13.5803 18.2287 18.2287 20.1265 20.1265 k = 0.1208 0.2092 0.5016 ( 860 PWs) bands (ev): 0.9499 0.9499 4.8751 4.8751 8.2968 8.2968 8.6714 8.6714 10.3218 10.3218 11.4756 11.4756 12.2862 12.2862 12.8569 12.8569 13.5195 13.5195 18.3124 18.3124 20.1512 20.1512 k = 0.1159 0.2008 0.5016 ( 864 PWs) bands (ev): 0.9068 0.9068 4.8045 4.8045 8.4145 8.4145 8.7598 8.7598 10.3704 10.3704 11.4455 11.4455 12.2808 12.2808 12.8217 12.8217 13.4561 13.4561 18.3922 18.3922 20.1805 20.1805 k = 0.1111 0.1925 0.5016 ( 860 PWs) bands (ev): 0.8654 0.8654 4.7364 4.7364 8.5322 8.5322 8.8488 8.8488 10.4183 10.4183 11.4164 11.4164 12.2754 12.2754 12.7856 12.7856 13.3901 13.3901 18.4680 18.4680 20.2142 20.2142 k = 0.1063 0.1841 0.5016 ( 864 PWs) bands (ev): 0.8256 0.8256 4.6709 4.6709 8.6493 8.6493 8.9381 8.9381 10.4652 10.4652 11.3883 11.3883 12.2701 12.2701 12.7483 12.7483 13.3217 13.3217 18.5396 18.5396 20.2518 20.2518 k = 0.1014 0.1757 0.5016 ( 860 PWs) bands (ev): 0.7877 0.7877 4.6081 4.6081 8.7661 8.7661 9.0280 9.0280 10.5112 10.5112 11.3613 11.3613 12.2650 12.2650 12.7102 12.7102 13.2512 13.2512 18.6070 18.6070 20.2931 20.2931 k = 0.0966 0.1673 0.5016 ( 860 PWs) bands (ev): 0.7514 0.7514 4.5478 4.5478 8.8823 8.8823 9.1180 9.1180 10.5560 10.5560 11.3353 11.3353 12.2598 12.2598 12.6710 12.6710 13.1787 13.1787 18.6700 18.6700 20.3378 20.3378 k = 0.0918 0.1590 0.5016 ( 862 PWs) bands (ev): 0.7169 0.7169 4.4903 4.4903 8.9976 8.9976 9.2082 9.2082 10.5996 10.5996 11.3104 11.3104 12.2546 12.2546 12.6307 12.6307 13.1044 13.1044 18.7286 18.7286 20.3853 20.3853 k = 0.0870 0.1506 0.5016 ( 858 PWs) bands (ev): 0.6842 0.6842 4.4355 4.4355 9.1119 9.1119 9.2986 9.2986 10.6418 10.6418 11.2868 11.2868 12.2496 12.2496 12.5894 12.5894 13.0287 13.0287 18.7828 18.7828 20.4355 20.4355 k = 0.0821 0.1422 0.5016 ( 858 PWs) bands (ev): 0.6532 0.6532 4.3835 4.3835 9.2250 9.2250 9.3888 9.3888 10.6825 10.6825 11.2643 11.2643 12.2446 12.2446 12.5471 12.5471 12.9516 12.9516 18.8326 18.8326 20.4877 20.4877 k = 0.0773 0.1339 0.5016 ( 858 PWs) bands (ev): 0.6239 0.6239 4.3343 4.3343 9.3366 9.3366 9.4789 9.4789 10.7216 10.7216 11.2431 11.2431 12.2397 12.2397 12.5038 12.5038 12.8735 12.8735 18.8781 18.8781 20.5416 20.5416 k = 0.0725 0.1255 0.5016 ( 862 PWs) bands (ev): 0.5964 0.5964 4.2879 4.2879 9.4464 9.4464 9.5687 9.5687 10.7588 10.7588 11.2232 11.2232 12.2348 12.2348 12.4595 12.4595 12.7945 12.7945 18.9194 18.9194 20.5967 20.5967 k = 0.0676 0.1171 0.5016 ( 866 PWs) bands (ev): 0.5707 0.5707 4.2444 4.2444 9.5541 9.5541 9.6579 9.6579 10.7940 10.7940 11.2047 11.2047 12.2298 12.2298 12.4146 12.4146 12.7151 12.7151 18.9567 18.9567 20.6526 20.6526 k = 0.0628 0.1088 0.5016 ( 862 PWs) bands (ev): 0.5467 0.5467 4.2038 4.2038 9.6595 9.6595 9.7466 9.7466 10.8276 10.8276 11.1876 11.1876 12.2245 12.2245 12.3694 12.3694 12.6355 12.6355 18.9901 18.9901 20.7086 20.7086 k = 0.0580 0.1004 0.5016 ( 866 PWs) bands (ev): 0.5245 0.5245 4.1661 4.1661 9.7620 9.7620 9.8344 9.8344 10.8583 10.8583 11.1720 11.1720 12.2181 12.2181 12.3247 12.3247 12.5561 12.5561 19.0198 19.0198 20.7642 20.7642 k = 0.0531 0.0920 0.5016 ( 870 PWs) bands (ev): 0.5040 0.5040 4.1313 4.1313 9.8611 9.8611 9.9209 9.9209 10.8870 10.8870 11.1579 11.1579 12.2088 12.2088 12.2824 12.2824 12.4774 12.4774 19.0460 19.0460 20.8188 20.8188 k = 0.0483 0.0837 0.5016 ( 866 PWs) bands (ev): 0.4854 0.4854 4.0995 4.0995 9.9563 9.9563 10.0062 10.0062 10.9131 10.9131 11.1456 11.1456 12.1908 12.1908 12.2485 12.2485 12.4002 12.4002 19.0689 19.0689 20.8718 20.8718 k = 0.0435 0.0753 0.5016 ( 870 PWs) bands (ev): 0.4685 0.4685 4.0706 4.0706 10.0467 10.0467 10.0895 10.0895 10.9363 10.9363 11.1350 11.1350 12.1580 12.1580 12.2287 12.2287 12.3257 12.3257 19.0888 19.0888 20.9226 20.9226 k = 0.0386 0.0669 0.5016 ( 870 PWs) bands (ev): 0.4534 0.4534 4.0448 4.0448 10.1317 10.1317 10.1704 10.1704 10.9565 10.9565 11.1266 11.1266 12.1166 12.1166 12.2121 12.2121 12.2599 12.2599 19.1058 19.1058 20.9704 20.9704 k = 0.0338 0.0586 0.5016 ( 870 PWs) bands (ev): 0.4400 0.4400 4.0220 4.0220 10.2107 10.2107 10.2479 10.2479 10.9735 10.9735 11.1202 11.1202 12.0735 12.0735 12.1671 12.1671 12.2290 12.2290 19.1203 19.1203 21.0147 21.0147 k = 0.0290 0.0502 0.5016 ( 870 PWs) bands (ev): 0.4284 0.4284 4.0021 4.0021 10.2830 10.2830 10.3205 10.3205 10.9871 10.9871 11.1161 11.1161 12.0313 12.0313 12.1049 12.1049 12.2212 12.2212 19.1324 19.1324 21.0546 21.0546 k = 0.0242 0.0418 0.5016 ( 874 PWs) bands (ev): 0.4186 0.4186 3.9854 3.9854 10.3477 10.3477 10.3864 10.3864 10.9973 10.9973 11.1139 11.1139 11.9918 11.9918 12.0451 12.0451 12.2172 12.2172 19.1423 19.1423 21.0895 21.0895 k = 0.0193 0.0335 0.5016 ( 874 PWs) bands (ev): 0.4106 0.4106 3.9716 3.9716 10.4039 10.4039 10.4441 10.4441 11.0047 11.0047 11.1136 11.1136 11.9564 11.9564 11.9917 11.9917 12.2147 12.2147 19.1501 19.1501 21.1187 21.1187 k = 0.0145 0.0251 0.5016 ( 874 PWs) bands (ev): 0.4044 0.4044 3.9609 3.9609 10.4500 10.4500 10.4917 10.4917 11.0096 11.0096 11.1143 11.1143 11.9266 11.9266 11.9470 11.9470 12.2129 12.2129 19.1560 19.1560 21.1412 21.1412 k = 0.0097 0.0167 0.5016 ( 876 PWs) bands (ev): 0.3999 0.3999 3.9533 3.9533 10.4845 10.4845 10.5273 10.5273 11.0126 11.0126 11.1154 11.1154 11.9038 11.9038 11.9133 11.9133 12.2117 12.2117 19.1602 19.1602 21.1558 21.1558 k = 0.0048 0.0084 0.5016 ( 876 PWs) bands (ev): 0.3972 0.3972 3.9487 3.9487 10.5059 10.5059 10.5494 10.5494 11.0142 11.0142 11.1163 11.1163 11.8889 11.8889 11.8927 11.8927 12.2111 12.2111 19.1627 19.1627 21.1616 21.1616 k = 0.0000 0.0000 0.5016 ( 876 PWs) bands (ev): 0.3964 0.3964 3.9471 3.9471 10.5132 10.5132 10.5570 10.5570 11.0147 11.0147 11.1167 11.1167 11.8831 11.8831 11.8865 11.8865 12.2108 12.2108 19.1635 19.1635 21.1625 21.1625 k = 0.5000 0.2887 0.5016 ( 856 PWs) bands (ev): 2.9474 2.9474 4.4622 4.4622 7.4876 7.4876 8.1447 8.1447 8.1634 8.1634 12.2724 12.2724 12.3727 12.3727 13.9125 13.9125 14.4211 14.4211 14.8422 14.8422 17.7710 17.7710 k = 0.5000 0.2887 0.4920 ( 864 PWs) bands (ev): 2.9468 2.9468 4.4593 4.4593 7.4883 7.4883 8.1459 8.1459 8.1665 8.1665 12.2721 12.2721 12.3721 12.3721 13.9138 13.9138 14.4179 14.4179 14.8418 14.8418 17.7730 17.7730 k = 0.5000 0.2887 0.4824 ( 870 PWs) bands (ev): 2.9448 2.9448 4.4506 4.4506 7.4904 7.4904 8.1496 8.1496 8.1763 8.1763 12.2718 12.2718 12.3704 12.3704 13.9180 13.9180 14.4087 14.4087 14.8410 14.8410 17.7789 17.7789 k = 0.5000 0.2887 0.4727 ( 870 PWs) bands (ev): 2.9416 2.9416 4.4362 4.4362 7.4942 7.4942 8.1557 8.1557 8.1925 8.1925 12.2712 12.2712 12.3678 12.3678 13.9251 13.9251 14.3937 14.3937 14.8397 14.8397 17.7886 17.7886 k = 0.5000 0.2887 0.4631 ( 870 PWs) bands (ev): 2.9372 2.9372 4.4163 4.4163 7.4994 7.4994 8.1642 8.1642 8.2149 8.2149 12.2704 12.2704 12.3642 12.3642 13.9352 13.9352 14.3727 14.3727 14.8380 14.8380 17.8021 17.8021 k = 0.5000 0.2887 0.4534 ( 870 PWs) bands (ev): 2.9315 2.9315 4.3913 4.3913 7.5061 7.5061 8.1751 8.1751 8.2431 8.2431 12.2694 12.2694 12.3597 12.3597 13.9480 13.9480 14.3461 14.3461 14.8361 14.8361 17.8192 17.8192 k = 0.5000 0.2887 0.4438 ( 870 PWs) bands (ev): 2.9247 2.9247 4.3615 4.3615 7.5143 7.5143 8.1883 8.1883 8.2766 8.2766 12.2681 12.2681 12.3544 12.3544 13.9638 13.9638 14.3140 14.3140 14.8341 14.8341 17.8396 17.8396 k = 0.5000 0.2887 0.4341 ( 870 PWs) bands (ev): 2.9167 2.9167 4.3271 4.3271 7.5240 7.5240 8.2037 8.2037 8.3151 8.3151 12.2667 12.2667 12.3485 12.3485 13.9824 13.9824 14.2768 14.2768 14.8322 14.8322 17.8631 17.8631 k = 0.5000 0.2887 0.4245 ( 870 PWs) bands (ev): 2.9077 2.9077 4.2887 4.2887 7.5351 7.5351 8.2212 8.2212 8.3580 8.3580 12.2650 12.2650 12.3420 12.3420 14.0037 14.0037 14.2348 14.2348 14.8306 14.8306 17.8894 17.8894 k = 0.5000 0.2887 0.4148 ( 872 PWs) bands (ev): 2.8975 2.8975 4.2466 4.2466 7.5477 7.5477 8.2407 8.2407 8.4047 8.4047 12.2630 12.2630 12.3351 12.3351 14.0275 14.0275 14.1886 14.1886 14.8294 14.8294 17.9183 17.9183 k = 0.5000 0.2887 0.4052 ( 876 PWs) bands (ev): 2.8864 2.8864 4.2013 4.2013 7.5616 7.5616 8.2622 8.2622 8.4547 8.4547 12.2608 12.2608 12.3280 12.3280 14.0519 14.0519 14.1403 14.1403 14.8290 14.8290 17.9494 17.9494 k = 0.5000 0.2887 0.3955 ( 872 PWs) bands (ev): 2.8744 2.8744 4.1532 4.1532 7.5770 7.5770 8.2855 8.2855 8.5074 8.5074 12.2584 12.2584 12.3211 12.3211 14.0587 14.0587 14.1089 14.1089 14.8295 14.8295 17.9824 17.9824 k = 0.5000 0.2887 0.3859 ( 874 PWs) bands (ev): 2.8616 2.8616 4.1026 4.1026 7.5938 7.5938 8.3105 8.3105 8.5623 8.5623 12.2557 12.2557 12.3143 12.3143 14.0125 14.0125 14.1296 14.1296 14.8312 14.8312 18.0170 18.0170 k = 0.5000 0.2887 0.3762 ( 874 PWs) bands (ev): 2.8479 2.8479 4.0500 4.0500 7.6120 7.6120 8.3370 8.3370 8.6187 8.6187 12.2528 12.2528 12.3079 12.3079 13.9520 13.9520 14.1645 14.1645 14.8342 14.8342 18.0528 18.0528 k = 0.5000 0.2887 0.3666 ( 874 PWs) bands (ev): 2.8336 2.8336 3.9958 3.9958 7.6315 7.6315 8.3650 8.3650 8.6762 8.6762 12.2497 12.2497 12.3020 12.3020 13.8868 13.8868 14.2042 14.2042 14.8389 14.8389 18.0896 18.0896 k = 0.5000 0.2887 0.3569 ( 874 PWs) bands (ev): 2.8186 2.8186 3.9402 3.9402 7.6523 7.6523 8.3942 8.3942 8.7341 8.7341 12.2464 12.2464 12.2969 12.2969 13.8184 13.8184 14.2475 14.2475 14.8453 14.8453 18.1271 18.1271 k = 0.5000 0.2887 0.3473 ( 874 PWs) bands (ev): 2.8030 2.8030 3.8836 3.8836 7.6745 7.6745 8.4246 8.4246 8.7920 8.7920 12.2430 12.2430 12.2928 12.2928 13.7473 13.7473 14.2943 14.2943 14.8538 14.8538 18.1649 18.1649 k = 0.5000 0.2887 0.3376 ( 870 PWs) bands (ev): 2.7871 2.7871 3.8263 3.8263 7.6979 7.6979 8.4560 8.4560 8.8494 8.8494 12.2396 12.2396 12.2898 12.2898 13.6739 13.6739 14.3446 14.3446 14.8645 14.8645 18.2029 18.2029 k = 0.5000 0.2887 0.3280 ( 870 PWs) bands (ev): 2.7706 2.7706 3.7686 3.7686 7.7225 7.7225 8.4882 8.4882 8.9057 8.9057 12.2362 12.2362 12.2878 12.2878 13.5986 13.5986 14.3983 14.3983 14.8777 14.8777 18.2406 18.2406 k = 0.5000 0.2887 0.3184 ( 868 PWs) bands (ev): 2.7538 2.7538 3.7107 3.7107 7.7484 7.7484 8.5211 8.5211 8.9605 8.9605 12.2329 12.2329 12.2871 12.2871 13.5217 13.5217 14.4554 14.4554 14.8934 14.8934 18.2780 18.2780 k = 0.5000 0.2887 0.3087 ( 868 PWs) bands (ev): 2.7368 2.7368 3.6528 3.6528 7.7754 7.7754 8.5545 8.5545 9.0135 9.0135 12.2296 12.2296 12.2878 12.2878 13.4434 13.4434 14.5160 14.5160 14.9120 14.9120 18.3147 18.3147 k = 0.5000 0.2887 0.2991 ( 862 PWs) bands (ev): 2.7195 2.7195 3.5953 3.5953 7.8036 7.8036 8.5884 8.5884 9.0643 9.0643 12.2265 12.2265 12.2901 12.2901 13.3641 13.3641 14.5802 14.5802 14.9335 14.9335 18.3506 18.3506 k = 0.5000 0.2887 0.2894 ( 866 PWs) bands (ev): 2.7022 2.7022 3.5381 3.5381 7.8326 7.8326 8.6225 8.6225 9.1126 9.1126 12.2233 12.2233 12.2938 12.2938 13.2838 13.2838 14.6478 14.6478 14.9581 14.9581 18.3855 18.3855 k = 0.5000 0.2887 0.2798 ( 866 PWs) bands (ev): 2.6847 2.6847 3.4816 3.4816 7.8628 7.8628 8.6567 8.6567 9.1580 9.1580 12.2202 12.2202 12.2992 12.2992 13.2030 13.2030 14.7189 14.7189 14.9859 14.9859 18.4192 18.4192 k = 0.5000 0.2887 0.2701 ( 866 PWs) bands (ev): 2.6673 2.6673 3.4259 3.4259 7.8939 7.8939 8.6908 8.6908 9.2005 9.2005 12.2171 12.2171 12.3063 12.3063 13.1218 13.1218 14.7936 14.7936 15.0171 15.0171 18.4516 18.4516 k = 0.5000 0.2887 0.2605 ( 866 PWs) bands (ev): 2.6500 2.6500 3.3712 3.3712 7.9258 7.9258 8.7248 8.7248 9.2398 9.2398 12.2140 12.2140 12.3151 12.3151 13.0405 13.0405 14.8717 14.8717 15.0518 15.0518 18.4825 18.4825 k = 0.5000 0.2887 0.2508 ( 870 PWs) bands (ev): 2.6328 2.6328 3.3175 3.3175 7.9586 7.9586 8.7585 8.7585 9.2759 9.2759 12.2107 12.2107 12.3254 12.3254 12.9592 12.9592 14.9533 14.9533 15.0900 15.0900 18.5119 18.5119 k = 0.5000 0.2887 0.2412 ( 870 PWs) bands (ev): 2.6157 2.6157 3.2650 3.2650 7.9922 7.9922 8.7918 8.7918 9.3087 9.3087 12.2075 12.2075 12.3371 12.3371 12.8784 12.8784 15.0383 15.0383 15.1319 15.1319 18.5396 18.5396 k = 0.5000 0.2887 0.2315 ( 866 PWs) bands (ev): 2.5990 2.5990 3.2139 3.2139 8.0265 8.0265 8.8246 8.8246 9.3383 9.3383 12.2044 12.2044 12.3500 12.3500 12.7982 12.7982 15.1264 15.1264 15.1778 15.1778 18.5656 18.5656 k = 0.5000 0.2887 0.2219 ( 866 PWs) bands (ev): 2.5825 2.5825 3.1642 3.1642 8.0612 8.0612 8.8567 8.8567 9.3646 9.3646 12.2011 12.2011 12.3639 12.3639 12.7188 12.7188 15.2135 15.2135 15.2315 15.2315 18.5897 18.5897 k = 0.5000 0.2887 0.2122 ( 866 PWs) bands (ev): 2.5664 2.5664 3.1160 3.1160 8.0965 8.0965 8.8880 8.8880 9.3879 9.3879 12.1978 12.1978 12.3783 12.3783 12.6406 12.6406 15.2751 15.2751 15.3175 15.3175 18.6120 18.6120 k = 0.5000 0.2887 0.2026 ( 866 PWs) bands (ev): 2.5507 2.5507 3.0695 3.0695 8.1321 8.1321 8.9186 8.9186 9.4081 9.4081 12.1944 12.1944 12.3926 12.3926 12.5644 12.5644 15.3313 15.3313 15.4153 15.4153 18.6324 18.6324 k = 0.5000 0.2887 0.1929 ( 866 PWs) bands (ev): 2.5354 2.5354 3.0246 3.0246 8.1680 8.1680 8.9482 8.9482 9.4256 9.4256 12.1909 12.1909 12.4040 12.4040 12.4929 12.4929 15.3900 15.3900 15.5170 15.5170 18.6508 18.6508 k = 0.5000 0.2887 0.1833 ( 866 PWs) bands (ev): 2.5207 2.5207 2.9816 2.9816 8.2041 8.2041 8.9767 8.9767 9.4405 9.4405 12.1872 12.1872 12.3903 12.3903 12.4484 12.4484 15.4513 15.4513 15.6218 15.6218 18.6673 18.6673 k = 0.5000 0.2887 0.1736 ( 870 PWs) bands (ev): 2.5064 2.5064 2.9403 2.9403 8.2401 8.2401 9.0041 9.0041 9.4530 9.4530 12.1827 12.1827 12.3303 12.3303 12.4526 12.4526 15.5151 15.5151 15.7294 15.7294 18.6818 18.6818 k = 0.5000 0.2887 0.1640 ( 868 PWs) bands (ev): 2.4928 2.4928 2.9010 2.9010 8.2760 8.2760 9.0304 9.0304 9.4633 9.4633 12.1764 12.1764 12.2648 12.2648 12.4663 12.4663 15.5810 15.5810 15.8398 15.8398 18.6943 18.6943 k = 0.5000 0.2887 0.1544 ( 868 PWs) bands (ev): 2.4797 2.4797 2.8636 2.8636 8.3116 8.3116 9.0555 9.0555 9.4717 9.4717 12.1593 12.1593 12.2105 12.2105 12.4812 12.4812 15.6486 15.6486 15.9525 15.9525 18.7048 18.7048 k = 0.5000 0.2887 0.1447 ( 868 PWs) bands (ev): 2.4673 2.4673 2.8283 2.8283 8.3467 8.3467 9.0792 9.0792 9.4783 9.4783 12.1117 12.1117 12.1886 12.1886 12.4961 12.4961 15.7174 15.7174 16.0673 16.0673 18.7135 18.7135 k = 0.5000 0.2887 0.1351 ( 860 PWs) bands (ev): 2.4556 2.4556 2.7950 2.7950 8.3812 8.3812 9.1018 9.1018 9.4835 9.4835 12.0519 12.0519 12.1819 12.1819 12.5105 12.5105 15.7870 15.7870 16.1839 16.1839 18.7202 18.7202 k = 0.5000 0.2887 0.1254 ( 860 PWs) bands (ev): 2.4445 2.4445 2.7639 2.7639 8.4147 8.4147 9.1228 9.1228 9.4873 9.4873 11.9918 11.9918 12.1779 12.1779 12.5243 12.5243 15.8566 15.8566 16.3016 16.3016 18.7251 18.7251 k = 0.5000 0.2887 0.1158 ( 860 PWs) bands (ev): 2.4341 2.4341 2.7348 2.7348 8.4472 8.4472 9.1425 9.1425 9.4900 9.4900 11.9338 11.9338 12.1748 12.1748 12.5373 12.5373 15.9258 15.9258 16.4200 16.4200 18.7283 18.7283 k = 0.5000 0.2887 0.1061 ( 866 PWs) bands (ev): 2.4245 2.4245 2.7080 2.7080 8.4784 8.4784 9.1605 9.1605 9.4916 9.4916 11.8787 11.8787 12.1722 12.1722 12.5493 12.5493 15.9937 15.9937 16.5384 16.5384 18.7299 18.7299 k = 0.5000 0.2887 0.0965 ( 866 PWs) bands (ev): 2.4157 2.4157 2.6834 2.6834 8.5080 8.5080 9.1772 9.1772 9.4927 9.4927 11.8270 11.8270 12.1699 12.1699 12.5604 12.5604 16.0597 16.0597 16.6559 16.6559 18.7300 18.7300 k = 0.5000 0.2887 0.0868 ( 862 PWs) bands (ev): 2.4076 2.4076 2.6611 2.6611 8.5359 8.5359 9.1925 9.1925 9.4932 9.4932 11.7793 11.7793 12.1679 12.1679 12.5707 12.5707 16.1229 16.1229 16.7715 16.7715 18.7289 18.7289 k = 0.5000 0.2887 0.0772 ( 862 PWs) bands (ev): 2.4004 2.4004 2.6410 2.6410 8.5617 8.5617 9.2061 9.2061 9.4932 9.4932 11.7354 11.7354 12.1661 12.1661 12.5798 12.5798 16.1825 16.1825 16.8840 16.8840 18.7268 18.7268 k = 0.5000 0.2887 0.0675 ( 862 PWs) bands (ev): 2.3939 2.3939 2.6233 2.6233 8.5853 8.5853 9.2181 9.2181 9.4930 9.4930 11.6959 11.6959 12.1646 12.1646 12.5879 12.5879 16.2378 16.2378 16.9917 16.9917 18.7238 18.7238 k = 0.5000 0.2887 0.0579 ( 862 PWs) bands (ev): 2.3883 2.3883 2.6079 2.6079 8.6063 8.6063 9.2286 9.2286 9.4925 9.4925 11.6610 11.6610 12.1632 12.1632 12.5949 12.5949 16.2878 16.2878 17.0929 17.0929 18.7204 18.7204 k = 0.5000 0.2887 0.0482 ( 864 PWs) bands (ev): 2.3835 2.3835 2.5948 2.5948 8.6245 8.6245 9.2374 9.2374 9.4920 9.4920 11.6309 11.6309 12.1621 12.1621 12.6007 12.6007 16.3318 16.3318 17.1853 17.1853 18.7168 18.7168 k = 0.5000 0.2887 0.0386 ( 868 PWs) bands (ev): 2.3796 2.3796 2.5840 2.5840 8.6398 8.6398 9.2445 9.2445 9.4914 9.4914 11.6060 11.6060 12.1611 12.1611 12.6055 12.6055 16.3690 16.3690 17.2664 17.2664 18.7133 18.7133 k = 0.5000 0.2887 0.0289 ( 868 PWs) bands (ev): 2.3766 2.3766 2.5757 2.5757 8.6518 8.6518 9.2502 9.2502 9.4908 9.4908 11.5863 11.5863 12.1604 12.1604 12.6093 12.6093 16.3987 16.3987 17.3336 17.3336 18.7102 18.7102 k = 0.5000 0.2887 0.0193 ( 868 PWs) bands (ev): 2.3744 2.3744 2.5697 2.5697 8.6606 8.6606 9.2542 9.2542 9.4904 9.4904 11.5722 11.5722 12.1599 12.1599 12.6120 12.6120 16.4204 16.4204 17.3841 17.3841 18.7078 18.7078 k = 0.5000 0.2887 0.0096 ( 872 PWs) bands (ev): 2.3730 2.3730 2.5661 2.5661 8.6659 8.6659 9.2565 9.2565 9.4901 9.4901 11.5636 11.5636 12.1595 12.1595 12.6136 12.6136 16.4336 16.4336 17.4154 17.4154 18.7062 18.7062 k = 0.5000 0.2887-0.0000 ( 876 PWs) bands (ev): 2.3726 2.3726 2.5649 2.5649 8.6677 8.6677 9.2572 9.2572 9.4899 9.4899 11.5608 11.5608 12.1594 12.1594 12.6140 12.6140 16.4380 16.4380 17.4261 17.4261 18.7057 18.7057 k = 0.3333 0.5774-0.0000 ( 864 PWs) bands (ev): 3.4459 3.4459 3.4653 3.4653 4.5270 4.5270 10.1268 10.1268 10.1671 10.1671 11.8074 11.8074 11.9156 11.9156 11.9412 11.9412 17.6529 17.6529 17.6792 17.6792 21.6203 21.6222 k = 0.3333 0.5774 0.0096 ( 864 PWs) bands (ev): 3.4464 3.4464 3.4658 3.4658 4.5281 4.5281 10.1248 10.1248 10.1649 10.1649 11.8093 11.8093 11.9171 11.9171 11.9418 11.9418 17.6469 17.6469 17.6732 17.6732 21.6269 21.6291 k = 0.3333 0.5774 0.0193 ( 864 PWs) bands (ev): 3.4477 3.4477 3.4671 3.4671 4.5316 4.5316 10.1188 10.1188 10.1583 10.1583 11.8150 11.8150 11.9213 11.9213 11.9438 11.9438 17.6290 17.6290 17.6553 17.6553 21.6465 21.6475 k = 0.3333 0.5774 0.0289 ( 864 PWs) bands (ev): 3.4500 3.4500 3.4693 3.4693 4.5374 4.5374 10.1089 10.1089 10.1475 10.1475 11.8243 11.8243 11.9277 11.9277 11.9477 11.9477 17.5996 17.5996 17.6260 17.6260 21.6739 21.6739 k = 0.3333 0.5774 0.0386 ( 870 PWs) bands (ev): 3.4531 3.4531 3.4724 3.4724 4.5456 4.5456 10.0950 10.0950 10.1324 10.1324 11.8371 11.8371 11.9350 11.9350 11.9546 11.9546 17.5594 17.5594 17.5858 17.5858 21.7145 21.7179 k = 0.3333 0.5774 0.0482 ( 873 PWs) bands (ev): 3.4572 3.4572 3.4763 3.4763 4.5560 4.5560 10.0776 10.0776 10.1136 10.1136 11.8531 11.8531 11.9418 11.9418 11.9659 11.9659 17.5092 17.5092 17.5357 17.5357 21.7647 21.7649 k = 0.3333 0.5774 0.0579 ( 873 PWs) bands (ev): 3.4621 3.4621 3.4812 3.4812 4.5687 4.5687 10.0568 10.0568 10.0911 10.0911 11.8723 11.8723 11.9478 11.9478 11.9815 11.9815 17.4500 17.4500 17.4766 17.4766 21.8237 21.8237 k = 0.3333 0.5774 0.0675 ( 879 PWs) bands (ev): 3.4679 3.4679 3.4868 3.4868 4.5836 4.5836 10.0327 10.0327 10.0652 10.0652 11.8945 11.8945 11.9534 11.9534 12.0005 12.0005 17.3828 17.3828 17.4094 17.4094 21.8902 21.8902 k = 0.3333 0.5774 0.0772 ( 879 PWs) bands (ev): 3.4745 3.4745 3.4933 3.4933 4.6008 4.6008 10.0056 10.0056 10.0362 10.0362 11.9192 11.9192 11.9597 11.9597 12.0225 12.0225 17.3086 17.3086 17.3353 17.3353 21.9631 21.9631 k = 0.3333 0.5774 0.0868 ( 876 PWs) bands (ev): 3.4820 3.4820 3.5007 3.5007 4.6202 4.6202 9.9759 9.9759 10.0045 10.0045 11.9463 11.9463 11.9664 11.9664 12.0470 12.0470 17.2284 17.2284 17.2552 17.2552 22.0410 22.0411 k = 0.3333 0.5774 0.0965 ( 870 PWs) bands (ev): 3.4904 3.4904 3.5088 3.5088 4.6418 4.6418 9.9437 9.9437 9.9702 9.9702 11.9738 11.9738 11.9755 11.9755 12.0735 12.0735 17.1432 17.1432 17.1701 17.1701 22.1243 22.1255 k = 0.3333 0.5774 0.1061 ( 870 PWs) bands (ev): 3.4995 3.4995 3.5178 3.5178 4.6654 4.6654 9.9090 9.9090 9.9335 9.9335 11.9816 11.9816 12.0065 12.0065 12.1019 12.1019 17.0538 17.0538 17.0807 17.0807 22.0025 22.0025 k = 0.3333 0.5774 0.1158 ( 870 PWs) bands (ev): 3.5094 3.5094 3.5275 3.5275 4.6911 4.6911 9.8723 9.8723 9.8948 9.8948 11.9900 11.9900 12.0391 12.0391 12.1320 12.1320 16.9611 16.9611 16.9880 16.9880 21.8334 21.8334 k = 0.3333 0.5774 0.1254 ( 870 PWs) bands (ev): 3.5201 3.5201 3.5380 3.5380 4.7189 4.7189 9.8336 9.8336 9.8542 9.8542 11.9990 11.9990 12.0732 12.0732 12.1636 12.1636 16.8657 16.8657 16.8926 16.8926 21.6587 21.6587 k = 0.3333 0.5774 0.1351 ( 870 PWs) bands (ev): 3.5316 3.5316 3.5492 3.5492 4.7485 4.7485 9.7934 9.7934 9.8121 9.8121 12.0085 12.0085 12.1085 12.1085 12.1964 12.1964 16.7683 16.7683 16.7951 16.7951 21.4798 21.4798 k = 0.3333 0.5774 0.1447 ( 876 PWs) bands (ev): 3.5438 3.5438 3.5611 3.5611 4.7801 4.7801 9.7515 9.7515 9.7684 9.7684 12.0184 12.0184 12.1448 12.1448 12.2303 12.2303 16.6694 16.6694 16.6962 16.6962 21.2977 21.2977 k = 0.3333 0.5774 0.1544 ( 876 PWs) bands (ev): 3.5567 3.5567 3.5737 3.5737 4.8135 4.8135 9.7085 9.7085 9.7237 9.7237 12.0288 12.0288 12.1822 12.1822 12.2652 12.2652 16.5696 16.5696 16.5963 16.5963 21.1135 21.1135 k = 0.3333 0.5774 0.1640 ( 873 PWs) bands (ev): 3.5702 3.5702 3.5869 3.5869 4.8486 4.8486 9.6644 9.6644 9.6780 9.6780 12.0398 12.0398 12.2203 12.2203 12.3011 12.3011 16.4693 16.4693 16.4958 16.4958 20.9280 20.9280 k = 0.3333 0.5774 0.1736 ( 873 PWs) bands (ev): 3.5844 3.5844 3.6008 3.6008 4.8854 4.8854 9.6194 9.6194 9.6315 9.6315 12.0510 12.0510 12.2592 12.2592 12.3376 12.3376 16.3688 16.3688 16.3951 16.3951 20.7418 20.7418 k = 0.3333 0.5774 0.1833 ( 870 PWs) bands (ev): 3.5992 3.5992 3.6152 3.6152 4.9237 4.9237 9.5737 9.5737 9.5843 9.5843 12.0626 12.0626 12.2986 12.2986 12.3749 12.3749 16.2685 16.2685 16.2946 16.2946 20.5557 20.5557 k = 0.3333 0.5774 0.1929 ( 864 PWs) bands (ev): 3.6145 3.6145 3.6302 3.6302 4.9636 4.9636 9.5274 9.5274 9.5367 9.5367 12.0744 12.0744 12.3386 12.3386 12.4127 12.4127 16.1688 16.1688 16.1945 16.1945 20.3702 20.3702 k = 0.3333 0.5774 0.2026 ( 864 PWs) bands (ev): 3.6304 3.6304 3.6457 3.6457 5.0048 5.0048 9.4805 9.4805 9.4886 9.4886 12.0864 12.0864 12.3790 12.3790 12.4510 12.4510 16.0696 16.0696 16.0950 16.0950 20.1858 20.1858 k = 0.3333 0.5774 0.2122 ( 864 PWs) bands (ev): 3.6467 3.6467 3.6617 3.6617 5.0472 5.0472 9.4333 9.4333 9.4403 9.4403 12.0986 12.0986 12.4197 12.4197 12.4896 12.4896 15.9715 15.9715 15.9964 15.9964 20.0030 20.0030 k = 0.3333 0.5774 0.2219 ( 864 PWs) bands (ev): 3.6634 3.6634 3.6780 3.6780 5.0909 5.0909 9.3859 9.3859 9.3919 9.3919 12.1108 12.1108 12.4607 12.4607 12.5286 12.5286 15.8744 15.8744 15.8989 15.8989 19.8223 19.8223 k = 0.3333 0.5774 0.2315 ( 861 PWs) bands (ev): 3.6806 3.6806 3.6948 3.6948 5.1355 5.1355 9.3385 9.3385 9.3435 9.3435 12.1233 12.1233 12.5021 12.5021 12.5679 12.5679 15.7786 15.7786 15.8026 15.8026 19.6439 19.6439 k = 0.3333 0.5774 0.2412 ( 861 PWs) bands (ev): 3.6981 3.6981 3.7119 3.7119 5.1811 5.1811 9.2912 9.2912 9.2953 9.2953 12.1356 12.1356 12.5436 12.5436 12.6075 12.6075 15.6842 15.6842 15.7076 15.7076 19.4685 19.4685 k = 0.3333 0.5774 0.2508 ( 861 PWs) bands (ev): 3.7158 3.7158 3.7292 3.7292 5.2274 5.2274 9.2440 9.2440 9.2474 9.2474 12.1479 12.1479 12.5853 12.5853 12.6473 12.6473 15.5913 15.5913 15.6141 15.6141 19.2961 19.2961 k = 0.3333 0.5774 0.2605 ( 861 PWs) bands (ev): 3.7338 3.7338 3.7467 3.7467 5.2744 5.2744 9.1971 9.1971 9.1998 9.1998 12.1601 12.1601 12.6272 12.6272 12.6873 12.6873 15.5000 15.5000 15.5221 15.5221 19.1273 19.1273 k = 0.3333 0.5774 0.2701 ( 861 PWs) bands (ev): 3.7519 3.7519 3.7644 3.7644 5.3218 5.3218 9.1508 9.1508 9.1529 9.1529 12.1721 12.1721 12.6692 12.6692 12.7275 12.7275 15.4104 15.4104 15.4318 15.4318 18.9622 18.9622 k = 0.3333 0.5774 0.2798 ( 861 PWs) bands (ev): 3.7701 3.7701 3.7822 3.7822 5.3695 5.3695 9.1050 9.1050 9.1065 9.1065 12.1839 12.1839 12.7114 12.7114 12.7678 12.7678 15.3226 15.3226 15.3431 15.3431 18.8013 18.8013 k = 0.3333 0.5774 0.2894 ( 861 PWs) bands (ev): 3.7884 3.7884 3.8000 3.8000 5.4173 5.4173 9.0599 9.0599 9.0610 9.0610 12.1954 12.1954 12.7537 12.7537 12.8083 12.8083 15.2365 15.2365 15.2562 15.2562 18.6448 18.6448 k = 0.3333 0.5774 0.2991 ( 867 PWs) bands (ev): 3.8065 3.8065 3.8177 3.8177 5.4652 5.4652 9.0156 9.0156 9.0163 9.0163 12.2063 12.2063 12.7961 12.7961 12.8489 12.8489 15.1522 15.1522 15.1710 15.1710 18.4929 18.4929 k = 0.3333 0.5774 0.3087 ( 867 PWs) bands (ev): 3.8246 3.8246 3.8354 3.8354 5.5127 5.5127 8.9724 8.9724 8.9726 8.9726 12.2171 12.2171 12.8387 12.8387 12.8896 12.8896 15.0698 15.0698 15.0876 15.0876 18.3460 18.3460 k = 0.3333 0.5774 0.3184 ( 873 PWs) bands (ev): 3.8425 3.8425 3.8529 3.8529 5.5599 5.5599 8.9301 8.9301 8.9301 8.9301 12.2274 12.2274 12.8813 12.8813 12.9305 12.9305 14.9892 14.9892 15.0059 15.0059 18.2042 18.2042 k = 0.3333 0.5774 0.3280 ( 873 PWs) bands (ev): 3.8602 3.8602 3.8701 3.8701 5.6065 5.6065 8.8888 8.8888 8.8891 8.8891 12.2373 12.2373 12.9242 12.9242 12.9716 12.9716 14.9105 14.9105 14.9262 14.9262 18.0680 18.0680 k = 0.3333 0.5774 0.3376 ( 873 PWs) bands (ev): 3.8775 3.8775 3.8870 3.8870 5.6522 5.6522 8.8490 8.8490 8.8494 8.8494 12.2468 12.2468 12.9673 12.9673 13.0129 13.0129 14.8337 14.8337 14.8482 14.8482 17.9375 17.9375 k = 0.3333 0.5774 0.3473 ( 873 PWs) bands (ev): 3.8944 3.8944 3.9035 3.9035 5.6970 5.6970 8.8106 8.8106 8.8112 8.8112 12.2556 12.2556 13.0105 13.0105 13.0544 13.0544 14.7587 14.7587 14.7721 14.7721 17.8129 17.8129 k = 0.3333 0.5774 0.3569 ( 873 PWs) bands (ev): 3.9108 3.9108 3.9195 3.9195 5.7405 5.7405 8.7738 8.7738 8.7746 8.7746 12.2640 12.2640 13.0539 13.0539 13.0961 13.0961 14.6855 14.6855 14.6977 14.6977 17.6946 17.6946 k = 0.3333 0.5774 0.3666 ( 873 PWs) bands (ev): 3.9266 3.9266 3.9349 3.9349 5.7825 5.7825 8.7388 8.7388 8.7396 8.7396 12.2717 12.2717 13.0976 13.0976 13.1380 13.1380 14.6142 14.6142 14.6251 14.6251 17.5826 17.5826 k = 0.3333 0.5774 0.3762 ( 873 PWs) bands (ev): 3.9418 3.9418 3.9497 3.9497 5.8229 5.8229 8.7056 8.7056 8.7065 8.7065 12.2788 12.2788 13.1416 13.1416 13.1803 13.1803 14.5446 14.5446 14.5543 14.5543 17.4774 17.4774 k = 0.3333 0.5774 0.3859 ( 867 PWs) bands (ev): 3.9563 3.9563 3.9638 3.9638 5.8613 5.8613 8.6744 8.6744 8.6753 8.6753 12.2853 12.2853 13.1859 13.1859 13.2230 13.2230 14.4769 14.4769 14.4852 14.4852 17.3790 17.3790 k = 0.3333 0.5774 0.3955 ( 867 PWs) bands (ev): 3.9700 3.9700 3.9771 3.9771 5.8977 5.8977 8.6452 8.6452 8.6461 8.6461 12.2913 12.2913 13.2305 13.2305 13.2658 13.2658 14.4108 14.4108 14.4178 14.4178 17.2877 17.2877 k = 0.3333 0.5774 0.4052 ( 861 PWs) bands (ev): 3.9827 3.9827 3.9896 3.9896 5.9317 5.9317 8.6182 8.6182 8.6192 8.6192 12.2966 12.2966 13.2754 13.2754 13.3091 13.3091 14.3465 14.3465 14.3522 14.3522 17.2036 17.2036 k = 0.3333 0.5774 0.4148 ( 864 PWs) bands (ev): 3.9945 3.9945 4.0010 4.0010 5.9633 5.9633 8.5934 8.5934 8.5943 8.5943 12.3012 12.3012 13.3207 13.3207 13.3528 13.3528 14.2837 14.2837 14.2880 14.2880 17.1270 17.1270 k = 0.3333 0.5774 0.4245 ( 864 PWs) bands (ev): 4.0052 4.0052 4.0115 4.0115 5.9921 5.9921 8.5709 8.5709 8.5719 8.5719 12.3053 12.3053 13.3664 13.3664 13.3969 13.3969 14.2224 14.2224 14.2255 14.2255 17.0580 17.0580 k = 0.3333 0.5774 0.4341 ( 864 PWs) bands (ev): 4.0149 4.0149 4.0209 4.0209 6.0180 6.0180 8.5509 8.5509 8.5518 8.5518 12.3089 12.3089 13.4124 13.4124 13.4415 13.4415 14.1628 14.1628 14.1645 14.1645 16.9968 16.9968 k = 0.3333 0.5774 0.4438 ( 864 PWs) bands (ev): 4.0234 4.0234 4.0292 4.0292 6.0408 6.0408 8.5334 8.5334 8.5343 8.5343 12.3119 12.3119 13.4589 13.4589 13.4866 13.4866 14.1046 14.1046 14.1052 14.1052 16.9434 16.9434 k = 0.3333 0.5774 0.4534 ( 864 PWs) bands (ev): 4.0307 4.0307 4.0363 4.0363 6.0604 6.0604 8.5184 8.5184 8.5193 8.5193 12.3144 12.3144 13.5056 13.5056 13.5321 13.5321 14.0475 14.0475 14.0480 14.0480 16.8980 16.8980 k = 0.3333 0.5774 0.4631 ( 864 PWs) bands (ev): 4.0367 4.0367 4.0421 4.0421 6.0766 6.0766 8.5061 8.5061 8.5069 8.5069 12.3165 12.3165 13.5525 13.5525 13.5782 13.5782 13.9917 13.9917 13.9930 13.9930 16.8608 16.8608 k = 0.3333 0.5774 0.4727 ( 858 PWs) bands (ev): 4.0415 4.0415 4.0468 4.0468 6.0893 6.0893 8.4965 8.4965 8.4973 8.4973 12.3180 12.3180 13.5993 13.5993 13.6246 13.6246 13.9382 13.9382 13.9397 13.9397 16.8317 16.8317 k = 0.3333 0.5774 0.4824 ( 852 PWs) bands (ev): 4.0450 4.0450 4.0501 4.0501 6.0985 6.0985 8.4896 8.4896 8.4904 8.4904 12.3194 12.3194 13.6444 13.6444 13.6706 13.6706 13.8883 13.8883 13.8888 13.8888 16.8110 16.8110 k = 0.3333 0.5774 0.4920 ( 852 PWs) bands (ev): 4.0470 4.0470 4.0521 4.0521 6.1040 6.1040 8.4854 8.4854 8.4862 8.4862 12.3200 12.3200 13.6837 13.6837 13.7136 13.7136 13.8428 13.8428 13.8461 13.8461 16.7985 16.7985 k = 0.3333 0.5774 0.5016 ( 852 PWs) bands (ev): 4.0477 4.0477 4.0528 4.0528 6.1059 6.1059 8.4840 8.4840 8.4848 8.4848 12.3202 12.3202 13.7024 13.7024 13.7376 13.7376 13.8178 13.8178 13.8263 13.8263 16.7943 16.7943 Writing output data file FeB2.save init_run : 0.10s CPU 0.22s WALL ( 1 calls) electrons : 37.02s CPU 38.27s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.00s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 37.02s CPU 38.26s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.01s CPU 0.02s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.02s WALL ( 493 calls) cegterg : 33.20s CPU 34.09s WALL ( 586 calls) Called by sum_band: Called by *egterg: h_psi : 15.48s CPU 15.89s WALL ( 8552 calls) s_psi : 0.66s CPU 0.68s WALL ( 8552 calls) g_psi : 0.02s CPU 0.03s WALL ( 7473 calls) cdiaghg : 17.37s CPU 17.82s WALL ( 7966 calls) cegterg:over : 1.02s CPU 1.00s WALL ( 7473 calls) cegterg:upda : 0.60s CPU 0.72s WALL ( 7473 calls) cegterg:last : 0.51s CPU 0.46s WALL ( 1565 calls) cdiaghg:chol : 0.88s CPU 0.95s WALL ( 7966 calls) cdiaghg:inve : 0.21s CPU 0.19s WALL ( 7966 calls) cdiaghg:para : 1.28s CPU 1.27s WALL ( 15932 calls) Called by h_psi: h_psi:vloc : 13.71s CPU 14.13s WALL ( 8552 calls) h_psi:vnl : 1.76s CPU 1.73s WALL ( 8552 calls) add_vuspsi : 0.89s CPU 0.88s WALL ( 8552 calls) General routines calbec : 0.83s CPU 0.84s WALL ( 8552 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 13.04s CPU 13.41s WALL ( 435112 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.07s CPU 0.13s WALL ( 986 calls) Parallel routines fft_scatter : 7.36s CPU 7.64s WALL ( 435135 calls) PWSCF : 43.99s CPU 55.99s WALL This run was terminated on: 13:20:31 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=