Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:14:20 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: ./Ca.save/ file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 29 20 5 1287 704 109 Max 30 21 6 1296 723 118 Sum 1069 733 211 46529 25697 4115 bravais-lattice index = 14 lattice parameter (alat) = 7.5589 a.u. unit-cell volume = 607.7997 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 274.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.558904 celldm(2)= 1.000000 celldm(3)= 1.625000 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 1.625000 ) 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 0.615385 ) PseudoPot. # 1 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ca 10.00 40.07800 Ca( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8125000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8125000 ) 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 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8125000 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8125000 ) 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 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8125000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8125000 ) 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 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8125000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8125000 ) 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 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8125000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8125000 ) 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 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8125000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8125000 ) 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= 336 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029762 k( 2) = ( 0.0108696 0.0062755 -0.0000000), wk = 0.0029762 k( 3) = ( 0.0217391 0.0125511 -0.0000000), wk = 0.0029762 k( 4) = ( 0.0326087 0.0188266 -0.0000000), wk = 0.0029762 k( 5) = ( 0.0434783 0.0251022 -0.0000000), wk = 0.0029762 k( 6) = ( 0.0543478 0.0313777 -0.0000000), wk = 0.0029762 k( 7) = ( 0.0652174 0.0376533 -0.0000000), wk = 0.0029762 k( 8) = ( 0.0760870 0.0439288 -0.0000000), wk = 0.0029762 k( 9) = ( 0.0869565 0.0502044 -0.0000000), wk = 0.0029762 k( 10) = ( 0.0978261 0.0564799 -0.0000000), wk = 0.0029762 k( 11) = ( 0.1086957 0.0627555 -0.0000000), wk = 0.0029762 k( 12) = ( 0.1195652 0.0690310 -0.0000000), wk = 0.0029762 k( 13) = ( 0.1304348 0.0753066 -0.0000000), wk = 0.0029762 k( 14) = ( 0.1413043 0.0815821 -0.0000000), wk = 0.0029762 k( 15) = ( 0.1521739 0.0878576 -0.0000000), wk = 0.0029762 k( 16) = ( 0.1630435 0.0941332 -0.0000000), wk = 0.0029762 k( 17) = ( 0.1739130 0.1004087 -0.0000000), wk = 0.0029762 k( 18) = ( 0.1847826 0.1066843 -0.0000000), wk = 0.0029762 k( 19) = ( 0.1956522 0.1129598 -0.0000000), wk = 0.0029762 k( 20) = ( 0.2065217 0.1192354 -0.0000000), wk = 0.0029762 k( 21) = ( 0.2173913 0.1255109 -0.0000000), wk = 0.0029762 k( 22) = ( 0.2282609 0.1317865 -0.0000000), wk = 0.0029762 k( 23) = ( 0.2391304 0.1380620 -0.0000000), wk = 0.0029762 k( 24) = ( 0.2500000 0.1443376 -0.0000000), wk = 0.0029762 k( 25) = ( 0.2608696 0.1506131 -0.0000000), wk = 0.0029762 k( 26) = ( 0.2717391 0.1568887 -0.0000000), wk = 0.0029762 k( 27) = ( 0.2826087 0.1631642 -0.0000000), wk = 0.0029762 k( 28) = ( 0.2934783 0.1694398 -0.0000000), wk = 0.0029762 k( 29) = ( 0.3043478 0.1757153 -0.0000000), wk = 0.0029762 k( 30) = ( 0.3152174 0.1819908 -0.0000000), wk = 0.0029762 k( 31) = ( 0.3260870 0.1882664 -0.0000000), wk = 0.0029762 k( 32) = ( 0.3369565 0.1945419 -0.0000000), wk = 0.0029762 k( 33) = ( 0.3478261 0.2008175 -0.0000000), wk = 0.0029762 k( 34) = ( 0.3586956 0.2070930 -0.0000000), wk = 0.0029762 k( 35) = ( 0.3695652 0.2133686 -0.0000000), wk = 0.0029762 k( 36) = ( 0.3804348 0.2196441 -0.0000000), wk = 0.0029762 k( 37) = ( 0.3913044 0.2259197 -0.0000000), wk = 0.0029762 k( 38) = ( 0.4021739 0.2321952 -0.0000000), wk = 0.0029762 k( 39) = ( 0.4130435 0.2384708 -0.0000000), wk = 0.0029762 k( 40) = ( 0.4239130 0.2447463 -0.0000000), wk = 0.0029762 k( 41) = ( 0.4347826 0.2510219 -0.0000000), wk = 0.0029762 k( 42) = ( 0.4456522 0.2572974 -0.0000000), wk = 0.0029762 k( 43) = ( 0.4565217 0.2635729 -0.0000000), wk = 0.0029762 k( 44) = ( 0.4673913 0.2698485 -0.0000000), wk = 0.0029762 k( 45) = ( 0.4782609 0.2761240 -0.0000000), wk = 0.0029762 k( 46) = ( 0.4891304 0.2823996 -0.0000000), wk = 0.0029762 k( 47) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0029762 k( 48) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0029762 k( 49) = ( 0.4938272 0.2993668 -0.0000000), wk = 0.0029762 k( 50) = ( 0.4876543 0.3100585 -0.0000000), wk = 0.0029762 k( 51) = ( 0.4814815 0.3207502 -0.0000000), wk = 0.0029762 k( 52) = ( 0.4753086 0.3314418 -0.0000000), wk = 0.0029762 k( 53) = ( 0.4691358 0.3421335 -0.0000000), wk = 0.0029762 k( 54) = ( 0.4629630 0.3528252 -0.0000000), wk = 0.0029762 k( 55) = ( 0.4567901 0.3635168 -0.0000000), wk = 0.0029762 k( 56) = ( 0.4506173 0.3742085 -0.0000000), wk = 0.0029762 k( 57) = ( 0.4444444 0.3849002 -0.0000000), wk = 0.0029762 k( 58) = ( 0.4382716 0.3955918 -0.0000000), wk = 0.0029762 k( 59) = ( 0.4320988 0.4062835 -0.0000000), wk = 0.0029762 k( 60) = ( 0.4259259 0.4169752 -0.0000000), wk = 0.0029762 k( 61) = ( 0.4197531 0.4276669 -0.0000000), wk = 0.0029762 k( 62) = ( 0.4135802 0.4383585 -0.0000000), wk = 0.0029762 k( 63) = ( 0.4074074 0.4490502 -0.0000000), wk = 0.0029762 k( 64) = ( 0.4012346 0.4597419 -0.0000000), wk = 0.0029762 k( 65) = ( 0.3950617 0.4704335 -0.0000000), wk = 0.0029762 k( 66) = ( 0.3888889 0.4811252 -0.0000000), wk = 0.0029762 k( 67) = ( 0.3827160 0.4918169 -0.0000000), wk = 0.0029762 k( 68) = ( 0.3765432 0.5025086 -0.0000000), wk = 0.0029762 k( 69) = ( 0.3703704 0.5132002 -0.0000000), wk = 0.0029762 k( 70) = ( 0.3641975 0.5238919 -0.0000000), wk = 0.0029762 k( 71) = ( 0.3580247 0.5345836 -0.0000000), wk = 0.0029762 k( 72) = ( 0.3518519 0.5452753 -0.0000000), wk = 0.0029762 k( 73) = ( 0.3456790 0.5559669 -0.0000000), wk = 0.0029762 k( 74) = ( 0.3395062 0.5666586 -0.0000000), wk = 0.0029762 k( 75) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0029762 k( 76) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0029762 k( 77) = ( 0.3270440 0.5664569 -0.0000000), wk = 0.0029762 k( 78) = ( 0.3207547 0.5555635 -0.0000000), wk = 0.0029762 k( 79) = ( 0.3144654 0.5446701 -0.0000000), wk = 0.0029762 k( 80) = ( 0.3081761 0.5337767 -0.0000000), wk = 0.0029762 k( 81) = ( 0.3018868 0.5228833 -0.0000000), wk = 0.0029762 k( 82) = ( 0.2955975 0.5119899 -0.0000000), wk = 0.0029762 k( 83) = ( 0.2893082 0.5010965 -0.0000000), wk = 0.0029762 k( 84) = ( 0.2830189 0.4902031 -0.0000000), wk = 0.0029762 k( 85) = ( 0.2767296 0.4793097 -0.0000000), wk = 0.0029762 k( 86) = ( 0.2704402 0.4684163 -0.0000000), wk = 0.0029762 k( 87) = ( 0.2641509 0.4575228 -0.0000000), wk = 0.0029762 k( 88) = ( 0.2578616 0.4466295 -0.0000000), wk = 0.0029762 k( 89) = ( 0.2515723 0.4357361 -0.0000000), wk = 0.0029762 k( 90) = ( 0.2452830 0.4248427 -0.0000000), wk = 0.0029762 k( 91) = ( 0.2389937 0.4139492 -0.0000000), wk = 0.0029762 k( 92) = ( 0.2327044 0.4030558 -0.0000000), wk = 0.0029762 k( 93) = ( 0.2264151 0.3921624 -0.0000000), wk = 0.0029762 k( 94) = ( 0.2201258 0.3812691 -0.0000000), wk = 0.0029762 k( 95) = ( 0.2138365 0.3703756 -0.0000000), wk = 0.0029762 k( 96) = ( 0.2075472 0.3594822 -0.0000000), wk = 0.0029762 k( 97) = ( 0.2012579 0.3485888 -0.0000000), wk = 0.0029762 k( 98) = ( 0.1949685 0.3376954 -0.0000000), wk = 0.0029762 k( 99) = ( 0.1886792 0.3268020 -0.0000000), wk = 0.0029762 k( 100) = ( 0.1823899 0.3159086 -0.0000000), wk = 0.0029762 k( 101) = ( 0.1761006 0.3050152 -0.0000000), wk = 0.0029762 k( 102) = ( 0.1698113 0.2941218 -0.0000000), wk = 0.0029762 k( 103) = ( 0.1635220 0.2832284 -0.0000000), wk = 0.0029762 k( 104) = ( 0.1572327 0.2723350 -0.0000000), wk = 0.0029762 k( 105) = ( 0.1509434 0.2614416 -0.0000000), wk = 0.0029762 k( 106) = ( 0.1446541 0.2505482 -0.0000000), wk = 0.0029762 k( 107) = ( 0.1383648 0.2396548 -0.0000000), wk = 0.0029762 k( 108) = ( 0.1320755 0.2287614 -0.0000000), wk = 0.0029762 k( 109) = ( 0.1257862 0.2178680 -0.0000000), wk = 0.0029762 k( 110) = ( 0.1194969 0.2069746 -0.0000000), wk = 0.0029762 k( 111) = ( 0.1132076 0.1960812 -0.0000000), wk = 0.0029762 k( 112) = ( 0.1069182 0.1851878 -0.0000000), wk = 0.0029762 k( 113) = ( 0.1006289 0.1742944 -0.0000000), wk = 0.0029762 k( 114) = ( 0.0943396 0.1634010 -0.0000000), wk = 0.0029762 k( 115) = ( 0.0880503 0.1525076 -0.0000000), wk = 0.0029762 k( 116) = ( 0.0817610 0.1416142 -0.0000000), wk = 0.0029762 k( 117) = ( 0.0754717 0.1307208 -0.0000000), wk = 0.0029762 k( 118) = ( 0.0691824 0.1198274 -0.0000000), wk = 0.0029762 k( 119) = ( 0.0628931 0.1089340 -0.0000000), wk = 0.0029762 k( 120) = ( 0.0566038 0.0980406 -0.0000000), wk = 0.0029762 k( 121) = ( 0.0503145 0.0871472 -0.0000000), wk = 0.0029762 k( 122) = ( 0.0440252 0.0762538 -0.0000000), wk = 0.0029762 k( 123) = ( 0.0377359 0.0653604 -0.0000000), wk = 0.0029762 k( 124) = ( 0.0314465 0.0544670 -0.0000000), wk = 0.0029762 k( 125) = ( 0.0251572 0.0435736 -0.0000000), wk = 0.0029762 k( 126) = ( 0.0188679 0.0326802 -0.0000000), wk = 0.0029762 k( 127) = ( 0.0125786 0.0217868 -0.0000000), wk = 0.0029762 k( 128) = ( 0.0062893 0.0108934 -0.0000000), wk = 0.0029762 k( 129) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029762 k( 130) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029762 k( 131) = ( 0.0000000 0.0000000 0.0123077), wk = 0.0029762 k( 132) = ( 0.0000000 0.0000000 0.0246154), wk = 0.0029762 k( 133) = ( 0.0000000 0.0000000 0.0369231), wk = 0.0029762 k( 134) = ( 0.0000000 0.0000000 0.0492308), wk = 0.0029762 k( 135) = ( 0.0000000 0.0000000 0.0615385), wk = 0.0029762 k( 136) = ( 0.0000000 0.0000000 0.0738462), wk = 0.0029762 k( 137) = ( 0.0000000 0.0000000 0.0861538), wk = 0.0029762 k( 138) = ( 0.0000000 0.0000000 0.0984615), wk = 0.0029762 k( 139) = ( 0.0000000 0.0000000 0.1107692), wk = 0.0029762 k( 140) = ( 0.0000000 0.0000000 0.1230769), wk = 0.0029762 k( 141) = ( 0.0000000 0.0000000 0.1353846), wk = 0.0029762 k( 142) = ( 0.0000000 0.0000000 0.1476923), wk = 0.0029762 k( 143) = ( 0.0000000 0.0000000 0.1600000), wk = 0.0029762 k( 144) = ( 0.0000000 0.0000000 0.1723077), wk = 0.0029762 k( 145) = ( 0.0000000 0.0000000 0.1846154), wk = 0.0029762 k( 146) = ( 0.0000000 0.0000000 0.1969231), wk = 0.0029762 k( 147) = ( 0.0000000 0.0000000 0.2092308), wk = 0.0029762 k( 148) = ( 0.0000000 0.0000000 0.2215385), wk = 0.0029762 k( 149) = ( 0.0000000 0.0000000 0.2338462), wk = 0.0029762 k( 150) = ( 0.0000000 0.0000000 0.2461538), wk = 0.0029762 k( 151) = ( 0.0000000 0.0000000 0.2584615), wk = 0.0029762 k( 152) = ( 0.0000000 0.0000000 0.2707692), wk = 0.0029762 k( 153) = ( 0.0000000 0.0000000 0.2830769), wk = 0.0029762 k( 154) = ( 0.0000000 0.0000000 0.2953846), wk = 0.0029762 k( 155) = ( 0.0000000 0.0000000 0.3076923), wk = 0.0029762 k( 156) = ( 0.0000000 0.0000000 0.3076923), wk = 0.0029762 k( 157) = ( 0.0108696 0.0062755 0.3076923), wk = 0.0029762 k( 158) = ( 0.0217391 0.0125511 0.3076923), wk = 0.0029762 k( 159) = ( 0.0326087 0.0188266 0.3076923), wk = 0.0029762 k( 160) = ( 0.0434783 0.0251022 0.3076923), wk = 0.0029762 k( 161) = ( 0.0543478 0.0313777 0.3076923), wk = 0.0029762 k( 162) = ( 0.0652174 0.0376533 0.3076923), wk = 0.0029762 k( 163) = ( 0.0760870 0.0439288 0.3076923), wk = 0.0029762 k( 164) = ( 0.0869565 0.0502044 0.3076923), wk = 0.0029762 k( 165) = ( 0.0978261 0.0564799 0.3076923), wk = 0.0029762 k( 166) = ( 0.1086957 0.0627555 0.3076923), wk = 0.0029762 k( 167) = ( 0.1195652 0.0690310 0.3076923), wk = 0.0029762 k( 168) = ( 0.1304348 0.0753066 0.3076923), wk = 0.0029762 k( 169) = ( 0.1413043 0.0815821 0.3076923), wk = 0.0029762 k( 170) = ( 0.1521739 0.0878576 0.3076923), wk = 0.0029762 k( 171) = ( 0.1630435 0.0941332 0.3076923), wk = 0.0029762 k( 172) = ( 0.1739130 0.1004087 0.3076923), wk = 0.0029762 k( 173) = ( 0.1847826 0.1066843 0.3076923), wk = 0.0029762 k( 174) = ( 0.1956522 0.1129598 0.3076923), wk = 0.0029762 k( 175) = ( 0.2065217 0.1192354 0.3076923), wk = 0.0029762 k( 176) = ( 0.2173913 0.1255109 0.3076923), wk = 0.0029762 k( 177) = ( 0.2282609 0.1317865 0.3076923), wk = 0.0029762 k( 178) = ( 0.2391304 0.1380620 0.3076923), wk = 0.0029762 k( 179) = ( 0.2500000 0.1443376 0.3076923), wk = 0.0029762 k( 180) = ( 0.2608696 0.1506131 0.3076923), wk = 0.0029762 k( 181) = ( 0.2717391 0.1568887 0.3076923), wk = 0.0029762 k( 182) = ( 0.2826087 0.1631642 0.3076923), wk = 0.0029762 k( 183) = ( 0.2934783 0.1694398 0.3076923), wk = 0.0029762 k( 184) = ( 0.3043478 0.1757153 0.3076923), wk = 0.0029762 k( 185) = ( 0.3152174 0.1819908 0.3076923), wk = 0.0029762 k( 186) = ( 0.3260870 0.1882664 0.3076923), wk = 0.0029762 k( 187) = ( 0.3369565 0.1945419 0.3076923), wk = 0.0029762 k( 188) = ( 0.3478261 0.2008175 0.3076923), wk = 0.0029762 k( 189) = ( 0.3586956 0.2070930 0.3076923), wk = 0.0029762 k( 190) = ( 0.3695652 0.2133686 0.3076923), wk = 0.0029762 k( 191) = ( 0.3804348 0.2196441 0.3076923), wk = 0.0029762 k( 192) = ( 0.3913044 0.2259197 0.3076923), wk = 0.0029762 k( 193) = ( 0.4021739 0.2321952 0.3076923), wk = 0.0029762 k( 194) = ( 0.4130435 0.2384708 0.3076923), wk = 0.0029762 k( 195) = ( 0.4239130 0.2447463 0.3076923), wk = 0.0029762 k( 196) = ( 0.4347826 0.2510219 0.3076923), wk = 0.0029762 k( 197) = ( 0.4456522 0.2572974 0.3076923), wk = 0.0029762 k( 198) = ( 0.4565217 0.2635729 0.3076923), wk = 0.0029762 k( 199) = ( 0.4673913 0.2698485 0.3076923), wk = 0.0029762 k( 200) = ( 0.4782609 0.2761240 0.3076923), wk = 0.0029762 k( 201) = ( 0.4891304 0.2823996 0.3076923), wk = 0.0029762 k( 202) = ( 0.5000000 0.2886751 0.3076923), wk = 0.0029762 k( 203) = ( 0.5000000 0.2886751 0.3076923), wk = 0.0029762 k( 204) = ( 0.4938272 0.2993668 0.3076923), wk = 0.0029762 k( 205) = ( 0.4876543 0.3100585 0.3076923), wk = 0.0029762 k( 206) = ( 0.4814815 0.3207502 0.3076923), wk = 0.0029762 k( 207) = ( 0.4753086 0.3314418 0.3076923), wk = 0.0029762 k( 208) = ( 0.4691358 0.3421335 0.3076923), wk = 0.0029762 k( 209) = ( 0.4629630 0.3528252 0.3076923), wk = 0.0029762 k( 210) = ( 0.4567901 0.3635168 0.3076923), wk = 0.0029762 k( 211) = ( 0.4506173 0.3742085 0.3076923), wk = 0.0029762 k( 212) = ( 0.4444444 0.3849002 0.3076923), wk = 0.0029762 k( 213) = ( 0.4382716 0.3955918 0.3076923), wk = 0.0029762 k( 214) = ( 0.4320988 0.4062835 0.3076923), wk = 0.0029762 k( 215) = ( 0.4259259 0.4169752 0.3076923), wk = 0.0029762 k( 216) = ( 0.4197531 0.4276669 0.3076923), wk = 0.0029762 k( 217) = ( 0.4135802 0.4383585 0.3076923), wk = 0.0029762 k( 218) = ( 0.4074074 0.4490502 0.3076923), wk = 0.0029762 k( 219) = ( 0.4012346 0.4597419 0.3076923), wk = 0.0029762 k( 220) = ( 0.3950617 0.4704335 0.3076923), wk = 0.0029762 k( 221) = ( 0.3888889 0.4811252 0.3076923), wk = 0.0029762 k( 222) = ( 0.3827160 0.4918169 0.3076923), wk = 0.0029762 k( 223) = ( 0.3765432 0.5025086 0.3076923), wk = 0.0029762 k( 224) = ( 0.3703704 0.5132002 0.3076923), wk = 0.0029762 k( 225) = ( 0.3641975 0.5238919 0.3076923), wk = 0.0029762 k( 226) = ( 0.3580247 0.5345836 0.3076923), wk = 0.0029762 k( 227) = ( 0.3518519 0.5452753 0.3076923), wk = 0.0029762 k( 228) = ( 0.3456790 0.5559669 0.3076923), wk = 0.0029762 k( 229) = ( 0.3395062 0.5666586 0.3076923), wk = 0.0029762 k( 230) = ( 0.3333333 0.5773503 0.3076923), wk = 0.0029762 k( 231) = ( 0.3333333 0.5773503 0.3076923), wk = 0.0029762 k( 232) = ( 0.3270440 0.5664569 0.3076923), wk = 0.0029762 k( 233) = ( 0.3207547 0.5555635 0.3076923), wk = 0.0029762 k( 234) = ( 0.3144654 0.5446701 0.3076923), wk = 0.0029762 k( 235) = ( 0.3081761 0.5337767 0.3076923), wk = 0.0029762 k( 236) = ( 0.3018868 0.5228833 0.3076923), wk = 0.0029762 k( 237) = ( 0.2955975 0.5119899 0.3076923), wk = 0.0029762 k( 238) = ( 0.2893082 0.5010965 0.3076923), wk = 0.0029762 k( 239) = ( 0.2830189 0.4902031 0.3076923), wk = 0.0029762 k( 240) = ( 0.2767296 0.4793097 0.3076923), wk = 0.0029762 k( 241) = ( 0.2704402 0.4684163 0.3076923), wk = 0.0029762 k( 242) = ( 0.2641509 0.4575228 0.3076923), wk = 0.0029762 k( 243) = ( 0.2578616 0.4466295 0.3076923), wk = 0.0029762 k( 244) = ( 0.2515723 0.4357361 0.3076923), wk = 0.0029762 k( 245) = ( 0.2452830 0.4248427 0.3076923), wk = 0.0029762 k( 246) = ( 0.2389937 0.4139492 0.3076923), wk = 0.0029762 k( 247) = ( 0.2327044 0.4030558 0.3076923), wk = 0.0029762 k( 248) = ( 0.2264151 0.3921624 0.3076923), wk = 0.0029762 k( 249) = ( 0.2201258 0.3812691 0.3076923), wk = 0.0029762 k( 250) = ( 0.2138365 0.3703756 0.3076923), wk = 0.0029762 k( 251) = ( 0.2075472 0.3594822 0.3076923), wk = 0.0029762 k( 252) = ( 0.2012579 0.3485888 0.3076923), wk = 0.0029762 k( 253) = ( 0.1949685 0.3376954 0.3076923), wk = 0.0029762 k( 254) = ( 0.1886792 0.3268020 0.3076923), wk = 0.0029762 k( 255) = ( 0.1823899 0.3159086 0.3076923), wk = 0.0029762 k( 256) = ( 0.1761006 0.3050152 0.3076923), wk = 0.0029762 k( 257) = ( 0.1698113 0.2941218 0.3076923), wk = 0.0029762 k( 258) = ( 0.1635220 0.2832284 0.3076923), wk = 0.0029762 k( 259) = ( 0.1572327 0.2723350 0.3076923), wk = 0.0029762 k( 260) = ( 0.1509434 0.2614416 0.3076923), wk = 0.0029762 k( 261) = ( 0.1446541 0.2505482 0.3076923), wk = 0.0029762 k( 262) = ( 0.1383648 0.2396548 0.3076923), wk = 0.0029762 k( 263) = ( 0.1320755 0.2287614 0.3076923), wk = 0.0029762 k( 264) = ( 0.1257862 0.2178680 0.3076923), wk = 0.0029762 k( 265) = ( 0.1194969 0.2069746 0.3076923), wk = 0.0029762 k( 266) = ( 0.1132076 0.1960812 0.3076923), wk = 0.0029762 k( 267) = ( 0.1069182 0.1851878 0.3076923), wk = 0.0029762 k( 268) = ( 0.1006289 0.1742944 0.3076923), wk = 0.0029762 k( 269) = ( 0.0943396 0.1634010 0.3076923), wk = 0.0029762 k( 270) = ( 0.0880503 0.1525076 0.3076923), wk = 0.0029762 k( 271) = ( 0.0817610 0.1416142 0.3076923), wk = 0.0029762 k( 272) = ( 0.0754717 0.1307208 0.3076923), wk = 0.0029762 k( 273) = ( 0.0691824 0.1198274 0.3076923), wk = 0.0029762 k( 274) = ( 0.0628931 0.1089340 0.3076923), wk = 0.0029762 k( 275) = ( 0.0566038 0.0980406 0.3076923), wk = 0.0029762 k( 276) = ( 0.0503145 0.0871472 0.3076923), wk = 0.0029762 k( 277) = ( 0.0440252 0.0762538 0.3076923), wk = 0.0029762 k( 278) = ( 0.0377359 0.0653604 0.3076923), wk = 0.0029762 k( 279) = ( 0.0314465 0.0544670 0.3076923), wk = 0.0029762 k( 280) = ( 0.0251572 0.0435736 0.3076923), wk = 0.0029762 k( 281) = ( 0.0188679 0.0326802 0.3076923), wk = 0.0029762 k( 282) = ( 0.0125786 0.0217868 0.3076923), wk = 0.0029762 k( 283) = ( 0.0062893 0.0108934 0.3076923), wk = 0.0029762 k( 284) = ( 0.0000000 0.0000000 0.3076923), wk = 0.0029762 k( 285) = ( 0.5000000 0.2886751 0.3076923), wk = 0.0029762 k( 286) = ( 0.5000000 0.2886751 0.2953846), wk = 0.0029762 k( 287) = ( 0.5000000 0.2886751 0.2830769), wk = 0.0029762 k( 288) = ( 0.5000000 0.2886751 0.2707692), wk = 0.0029762 k( 289) = ( 0.5000000 0.2886751 0.2584615), wk = 0.0029762 k( 290) = ( 0.5000000 0.2886751 0.2461538), wk = 0.0029762 k( 291) = ( 0.5000000 0.2886751 0.2338462), wk = 0.0029762 k( 292) = ( 0.5000000 0.2886751 0.2215385), wk = 0.0029762 k( 293) = ( 0.5000000 0.2886751 0.2092308), wk = 0.0029762 k( 294) = ( 0.5000000 0.2886751 0.1969231), wk = 0.0029762 k( 295) = ( 0.5000000 0.2886751 0.1846154), wk = 0.0029762 k( 296) = ( 0.5000000 0.2886751 0.1723077), wk = 0.0029762 k( 297) = ( 0.5000000 0.2886751 0.1600000), wk = 0.0029762 k( 298) = ( 0.5000000 0.2886751 0.1476923), wk = 0.0029762 k( 299) = ( 0.5000000 0.2886751 0.1353846), wk = 0.0029762 k( 300) = ( 0.5000000 0.2886751 0.1230769), wk = 0.0029762 k( 301) = ( 0.5000000 0.2886751 0.1107692), wk = 0.0029762 k( 302) = ( 0.5000000 0.2886751 0.0984615), wk = 0.0029762 k( 303) = ( 0.5000000 0.2886751 0.0861538), wk = 0.0029762 k( 304) = ( 0.5000000 0.2886751 0.0738462), wk = 0.0029762 k( 305) = ( 0.5000000 0.2886751 0.0615385), wk = 0.0029762 k( 306) = ( 0.5000000 0.2886751 0.0492308), wk = 0.0029762 k( 307) = ( 0.5000000 0.2886751 0.0369231), wk = 0.0029762 k( 308) = ( 0.5000000 0.2886751 0.0246154), wk = 0.0029762 k( 309) = ( 0.5000000 0.2886751 0.0123077), wk = 0.0029762 k( 310) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0029762 k( 311) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0029762 k( 312) = ( 0.3333333 0.5773503 0.0123077), wk = 0.0029762 k( 313) = ( 0.3333333 0.5773503 0.0246154), wk = 0.0029762 k( 314) = ( 0.3333333 0.5773503 0.0369231), wk = 0.0029762 k( 315) = ( 0.3333333 0.5773503 0.0492308), wk = 0.0029762 k( 316) = ( 0.3333333 0.5773503 0.0615385), wk = 0.0029762 k( 317) = ( 0.3333333 0.5773503 0.0738462), wk = 0.0029762 k( 318) = ( 0.3333333 0.5773503 0.0861538), wk = 0.0029762 k( 319) = ( 0.3333333 0.5773503 0.0984615), wk = 0.0029762 k( 320) = ( 0.3333333 0.5773503 0.1107692), wk = 0.0029762 k( 321) = ( 0.3333333 0.5773503 0.1230769), wk = 0.0029762 k( 322) = ( 0.3333333 0.5773503 0.1353846), wk = 0.0029762 k( 323) = ( 0.3333333 0.5773503 0.1476923), wk = 0.0029762 k( 324) = ( 0.3333333 0.5773503 0.1600000), wk = 0.0029762 k( 325) = ( 0.3333333 0.5773503 0.1723077), wk = 0.0029762 k( 326) = ( 0.3333333 0.5773503 0.1846154), wk = 0.0029762 k( 327) = ( 0.3333333 0.5773503 0.1969231), wk = 0.0029762 k( 328) = ( 0.3333333 0.5773503 0.2092308), wk = 0.0029762 k( 329) = ( 0.3333333 0.5773503 0.2215385), wk = 0.0029762 k( 330) = ( 0.3333333 0.5773503 0.2338462), wk = 0.0029762 k( 331) = ( 0.3333333 0.5773503 0.2461538), wk = 0.0029762 k( 332) = ( 0.3333333 0.5773503 0.2584615), wk = 0.0029762 k( 333) = ( 0.3333333 0.5773503 0.2707692), wk = 0.0029762 k( 334) = ( 0.3333333 0.5773503 0.2830769), wk = 0.0029762 k( 335) = ( 0.3333333 0.5773503 0.2953846), wk = 0.0029762 k( 336) = ( 0.3333333 0.5773503 0.3076923), wk = 0.0029762 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029762 k( 2) = ( 0.0108696 0.0000000 -0.0000000), wk = 0.0029762 k( 3) = ( 0.0217391 0.0000000 -0.0000000), wk = 0.0029762 k( 4) = ( 0.0326087 -0.0000000 0.0000000), wk = 0.0029762 k( 5) = ( 0.0434783 0.0000000 -0.0000000), wk = 0.0029762 k( 6) = ( 0.0543478 0.0000000 0.0000000), wk = 0.0029762 k( 7) = ( 0.0652174 -0.0000000 0.0000000), wk = 0.0029762 k( 8) = ( 0.0760870 0.0000000 0.0000000), wk = 0.0029762 k( 9) = ( 0.0869565 0.0000000 -0.0000000), wk = 0.0029762 k( 10) = ( 0.0978261 0.0000000 0.0000000), wk = 0.0029762 k( 11) = ( 0.1086957 0.0000000 0.0000000), wk = 0.0029762 k( 12) = ( 0.1195652 0.0000000 0.0000000), wk = 0.0029762 k( 13) = ( 0.1304348 -0.0000000 0.0000000), wk = 0.0029762 k( 14) = ( 0.1413043 0.0000000 -0.0000000), wk = 0.0029762 k( 15) = ( 0.1521739 0.0000000 -0.0000000), wk = 0.0029762 k( 16) = ( 0.1630435 0.0000000 0.0000000), wk = 0.0029762 k( 17) = ( 0.1739130 0.0000000 -0.0000000), wk = 0.0029762 k( 18) = ( 0.1847826 0.0000000 0.0000000), wk = 0.0029762 k( 19) = ( 0.1956522 0.0000000 0.0000000), wk = 0.0029762 k( 20) = ( 0.2065217 0.0000000 0.0000000), wk = 0.0029762 k( 21) = ( 0.2173913 0.0000000 0.0000000), wk = 0.0029762 k( 22) = ( 0.2282609 0.0000000 0.0000000), wk = 0.0029762 k( 23) = ( 0.2391304 0.0000000 0.0000000), wk = 0.0029762 k( 24) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0029762 k( 25) = ( 0.2608696 0.0000000 0.0000000), wk = 0.0029762 k( 26) = ( 0.2717391 -0.0000000 -0.0000000), wk = 0.0029762 k( 27) = ( 0.2826087 0.0000000 -0.0000000), wk = 0.0029762 k( 28) = ( 0.2934783 0.0000000 0.0000000), wk = 0.0029762 k( 29) = ( 0.3043478 0.0000000 0.0000000), wk = 0.0029762 k( 30) = ( 0.3152174 0.0000000 0.0000000), wk = 0.0029762 k( 31) = ( 0.3260870 0.0000000 0.0000000), wk = 0.0029762 k( 32) = ( 0.3369565 0.0000000 0.0000000), wk = 0.0029762 k( 33) = ( 0.3478261 0.0000000 0.0000000), wk = 0.0029762 k( 34) = ( 0.3586956 0.0000000 0.0000000), wk = 0.0029762 k( 35) = ( 0.3695652 0.0000000 0.0000000), wk = 0.0029762 k( 36) = ( 0.3804348 0.0000000 0.0000000), wk = 0.0029762 k( 37) = ( 0.3913044 0.0000000 0.0000000), wk = 0.0029762 k( 38) = ( 0.4021739 0.0000000 0.0000000), wk = 0.0029762 k( 39) = ( 0.4130435 0.0000000 0.0000000), wk = 0.0029762 k( 40) = ( 0.4239130 0.0000000 0.0000000), wk = 0.0029762 k( 41) = ( 0.4347826 0.0000000 0.0000000), wk = 0.0029762 k( 42) = ( 0.4456522 0.0000000 0.0000000), wk = 0.0029762 k( 43) = ( 0.4565217 0.0000000 0.0000000), wk = 0.0029762 k( 44) = ( 0.4673913 0.0000000 0.0000000), wk = 0.0029762 k( 45) = ( 0.4782609 0.0000000 0.0000000), wk = 0.0029762 k( 46) = ( 0.4891304 0.0000000 0.0000000), wk = 0.0029762 k( 47) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0029762 k( 48) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0029762 k( 49) = ( 0.4938272 0.0123457 0.0000000), wk = 0.0029762 k( 50) = ( 0.4876543 0.0246914 0.0000000), wk = 0.0029762 k( 51) = ( 0.4814815 0.0370370 0.0000000), wk = 0.0029762 k( 52) = ( 0.4753086 0.0493827 0.0000000), wk = 0.0029762 k( 53) = ( 0.4691358 0.0617284 -0.0000000), wk = 0.0029762 k( 54) = ( 0.4629630 0.0740741 0.0000000), wk = 0.0029762 k( 55) = ( 0.4567901 0.0864198 0.0000000), wk = 0.0029762 k( 56) = ( 0.4506173 0.0987654 0.0000000), wk = 0.0029762 k( 57) = ( 0.4444444 0.1111111 -0.0000000), wk = 0.0029762 k( 58) = ( 0.4382716 0.1234568 0.0000000), wk = 0.0029762 k( 59) = ( 0.4320988 0.1358025 -0.0000000), wk = 0.0029762 k( 60) = ( 0.4259259 0.1481482 0.0000000), wk = 0.0029762 k( 61) = ( 0.4197531 0.1604938 -0.0000000), wk = 0.0029762 k( 62) = ( 0.4135802 0.1728395 -0.0000000), wk = 0.0029762 k( 63) = ( 0.4074074 0.1851852 0.0000000), wk = 0.0029762 k( 64) = ( 0.4012346 0.1975309 0.0000000), wk = 0.0029762 k( 65) = ( 0.3950617 0.2098765 -0.0000000), wk = 0.0029762 k( 66) = ( 0.3888889 0.2222222 0.0000000), wk = 0.0029762 k( 67) = ( 0.3827160 0.2345679 -0.0000000), wk = 0.0029762 k( 68) = ( 0.3765432 0.2469136 0.0000000), wk = 0.0029762 k( 69) = ( 0.3703704 0.2592593 -0.0000000), wk = 0.0029762 k( 70) = ( 0.3641975 0.2716049 0.0000000), wk = 0.0029762 k( 71) = ( 0.3580247 0.2839506 0.0000000), wk = 0.0029762 k( 72) = ( 0.3518519 0.2962963 0.0000000), wk = 0.0029762 k( 73) = ( 0.3456790 0.3086420 0.0000000), wk = 0.0029762 k( 74) = ( 0.3395062 0.3209877 0.0000000), wk = 0.0029762 k( 75) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0029762 k( 76) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0029762 k( 77) = ( 0.3270440 0.3270440 -0.0000000), wk = 0.0029762 k( 78) = ( 0.3207547 0.3207547 -0.0000000), wk = 0.0029762 k( 79) = ( 0.3144654 0.3144654 -0.0000000), wk = 0.0029762 k( 80) = ( 0.3081761 0.3081761 -0.0000000), wk = 0.0029762 k( 81) = ( 0.3018868 0.3018868 0.0000000), wk = 0.0029762 k( 82) = ( 0.2955975 0.2955975 0.0000000), wk = 0.0029762 k( 83) = ( 0.2893082 0.2893082 -0.0000000), wk = 0.0029762 k( 84) = ( 0.2830189 0.2830189 0.0000000), wk = 0.0029762 k( 85) = ( 0.2767296 0.2767296 -0.0000000), wk = 0.0029762 k( 86) = ( 0.2704402 0.2704402 0.0000000), wk = 0.0029762 k( 87) = ( 0.2641509 0.2641509 0.0000000), wk = 0.0029762 k( 88) = ( 0.2578616 0.2578616 -0.0000000), wk = 0.0029762 k( 89) = ( 0.2515723 0.2515723 -0.0000000), wk = 0.0029762 k( 90) = ( 0.2452830 0.2452830 -0.0000000), wk = 0.0029762 k( 91) = ( 0.2389937 0.2389937 -0.0000000), wk = 0.0029762 k( 92) = ( 0.2327044 0.2327044 -0.0000000), wk = 0.0029762 k( 93) = ( 0.2264151 0.2264151 -0.0000000), wk = 0.0029762 k( 94) = ( 0.2201258 0.2201258 0.0000000), wk = 0.0029762 k( 95) = ( 0.2138365 0.2138365 -0.0000000), wk = 0.0029762 k( 96) = ( 0.2075472 0.2075472 -0.0000000), wk = 0.0029762 k( 97) = ( 0.2012579 0.2012579 -0.0000000), wk = 0.0029762 k( 98) = ( 0.1949685 0.1949685 -0.0000000), wk = 0.0029762 k( 99) = ( 0.1886792 0.1886792 -0.0000000), wk = 0.0029762 k( 100) = ( 0.1823899 0.1823899 0.0000000), wk = 0.0029762 k( 101) = ( 0.1761006 0.1761006 -0.0000000), wk = 0.0029762 k( 102) = ( 0.1698113 0.1698113 -0.0000000), wk = 0.0029762 k( 103) = ( 0.1635220 0.1635220 0.0000000), wk = 0.0029762 k( 104) = ( 0.1572327 0.1572327 -0.0000000), wk = 0.0029762 k( 105) = ( 0.1509434 0.1509434 0.0000000), wk = 0.0029762 k( 106) = ( 0.1446541 0.1446541 -0.0000000), wk = 0.0029762 k( 107) = ( 0.1383648 0.1383648 -0.0000000), wk = 0.0029762 k( 108) = ( 0.1320755 0.1320755 0.0000000), wk = 0.0029762 k( 109) = ( 0.1257862 0.1257862 0.0000000), wk = 0.0029762 k( 110) = ( 0.1194969 0.1194969 0.0000000), wk = 0.0029762 k( 111) = ( 0.1132076 0.1132076 0.0000000), wk = 0.0029762 k( 112) = ( 0.1069182 0.1069182 -0.0000000), wk = 0.0029762 k( 113) = ( 0.1006289 0.1006289 -0.0000000), wk = 0.0029762 k( 114) = ( 0.0943396 0.0943396 -0.0000000), wk = 0.0029762 k( 115) = ( 0.0880503 0.0880503 -0.0000000), wk = 0.0029762 k( 116) = ( 0.0817610 0.0817610 0.0000000), wk = 0.0029762 k( 117) = ( 0.0754717 0.0754717 0.0000000), wk = 0.0029762 k( 118) = ( 0.0691824 0.0691824 -0.0000000), wk = 0.0029762 k( 119) = ( 0.0628931 0.0628931 0.0000000), wk = 0.0029762 k( 120) = ( 0.0566038 0.0566038 0.0000000), wk = 0.0029762 k( 121) = ( 0.0503145 0.0503145 -0.0000000), wk = 0.0029762 k( 122) = ( 0.0440252 0.0440252 0.0000000), wk = 0.0029762 k( 123) = ( 0.0377359 0.0377359 0.0000000), wk = 0.0029762 k( 124) = ( 0.0314465 0.0314465 0.0000000), wk = 0.0029762 k( 125) = ( 0.0251572 0.0251572 0.0000000), wk = 0.0029762 k( 126) = ( 0.0188679 0.0188679 -0.0000000), wk = 0.0029762 k( 127) = ( 0.0125786 0.0125786 -0.0000000), wk = 0.0029762 k( 128) = ( 0.0062893 0.0062893 -0.0000000), wk = 0.0029762 k( 129) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029762 k( 130) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029762 k( 131) = ( 0.0000000 0.0000000 0.0200000), wk = 0.0029762 k( 132) = ( 0.0000000 0.0000000 0.0400000), wk = 0.0029762 k( 133) = ( 0.0000000 0.0000000 0.0600000), wk = 0.0029762 k( 134) = ( 0.0000000 0.0000000 0.0800000), wk = 0.0029762 k( 135) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0029762 k( 136) = ( 0.0000000 0.0000000 0.1200000), wk = 0.0029762 k( 137) = ( 0.0000000 0.0000000 0.1400000), wk = 0.0029762 k( 138) = ( 0.0000000 0.0000000 0.1600000), wk = 0.0029762 k( 139) = ( 0.0000000 0.0000000 0.1800000), wk = 0.0029762 k( 140) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0029762 k( 141) = ( 0.0000000 0.0000000 0.2200000), wk = 0.0029762 k( 142) = ( 0.0000000 0.0000000 0.2400000), wk = 0.0029762 k( 143) = ( 0.0000000 0.0000000 0.2600000), wk = 0.0029762 k( 144) = ( 0.0000000 0.0000000 0.2800000), wk = 0.0029762 k( 145) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0029762 k( 146) = ( 0.0000000 0.0000000 0.3200000), wk = 0.0029762 k( 147) = ( 0.0000000 0.0000000 0.3400000), wk = 0.0029762 k( 148) = ( 0.0000000 0.0000000 0.3600000), wk = 0.0029762 k( 149) = ( 0.0000000 0.0000000 0.3800000), wk = 0.0029762 k( 150) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0029762 k( 151) = ( 0.0000000 0.0000000 0.4200000), wk = 0.0029762 k( 152) = ( 0.0000000 0.0000000 0.4400000), wk = 0.0029762 k( 153) = ( 0.0000000 0.0000000 0.4600000), wk = 0.0029762 k( 154) = ( 0.0000000 0.0000000 0.4800000), wk = 0.0029762 k( 155) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029762 k( 156) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029762 k( 157) = ( 0.0108696 0.0000000 0.5000000), wk = 0.0029762 k( 158) = ( 0.0217391 0.0000000 0.5000000), wk = 0.0029762 k( 159) = ( 0.0326087 -0.0000000 0.5000000), wk = 0.0029762 k( 160) = ( 0.0434783 0.0000000 0.5000000), wk = 0.0029762 k( 161) = ( 0.0543478 0.0000000 0.5000000), wk = 0.0029762 k( 162) = ( 0.0652174 -0.0000000 0.5000000), wk = 0.0029762 k( 163) = ( 0.0760870 0.0000000 0.5000000), wk = 0.0029762 k( 164) = ( 0.0869565 0.0000000 0.5000000), wk = 0.0029762 k( 165) = ( 0.0978261 0.0000000 0.5000000), wk = 0.0029762 k( 166) = ( 0.1086957 0.0000000 0.5000000), wk = 0.0029762 k( 167) = ( 0.1195652 0.0000000 0.5000000), wk = 0.0029762 k( 168) = ( 0.1304348 -0.0000000 0.5000000), wk = 0.0029762 k( 169) = ( 0.1413043 0.0000000 0.5000000), wk = 0.0029762 k( 170) = ( 0.1521739 0.0000000 0.5000000), wk = 0.0029762 k( 171) = ( 0.1630435 0.0000000 0.5000000), wk = 0.0029762 k( 172) = ( 0.1739130 0.0000000 0.5000000), wk = 0.0029762 k( 173) = ( 0.1847826 0.0000000 0.5000000), wk = 0.0029762 k( 174) = ( 0.1956522 0.0000000 0.5000000), wk = 0.0029762 k( 175) = ( 0.2065217 0.0000000 0.5000000), wk = 0.0029762 k( 176) = ( 0.2173913 0.0000000 0.5000000), wk = 0.0029762 k( 177) = ( 0.2282609 0.0000000 0.5000000), wk = 0.0029762 k( 178) = ( 0.2391304 0.0000000 0.5000000), wk = 0.0029762 k( 179) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0029762 k( 180) = ( 0.2608696 0.0000000 0.5000000), wk = 0.0029762 k( 181) = ( 0.2717391 -0.0000000 0.5000000), wk = 0.0029762 k( 182) = ( 0.2826087 0.0000000 0.5000000), wk = 0.0029762 k( 183) = ( 0.2934783 0.0000000 0.5000000), wk = 0.0029762 k( 184) = ( 0.3043478 0.0000000 0.5000000), wk = 0.0029762 k( 185) = ( 0.3152174 0.0000000 0.5000000), wk = 0.0029762 k( 186) = ( 0.3260870 0.0000000 0.5000000), wk = 0.0029762 k( 187) = ( 0.3369565 0.0000000 0.5000000), wk = 0.0029762 k( 188) = ( 0.3478261 0.0000000 0.5000000), wk = 0.0029762 k( 189) = ( 0.3586956 0.0000000 0.5000000), wk = 0.0029762 k( 190) = ( 0.3695652 0.0000000 0.5000000), wk = 0.0029762 k( 191) = ( 0.3804348 0.0000000 0.5000000), wk = 0.0029762 k( 192) = ( 0.3913044 0.0000000 0.5000000), wk = 0.0029762 k( 193) = ( 0.4021739 0.0000000 0.5000000), wk = 0.0029762 k( 194) = ( 0.4130435 0.0000000 0.5000000), wk = 0.0029762 k( 195) = ( 0.4239130 0.0000000 0.5000000), wk = 0.0029762 k( 196) = ( 0.4347826 0.0000000 0.5000000), wk = 0.0029762 k( 197) = ( 0.4456522 0.0000000 0.5000000), wk = 0.0029762 k( 198) = ( 0.4565217 0.0000000 0.5000000), wk = 0.0029762 k( 199) = ( 0.4673913 0.0000000 0.5000000), wk = 0.0029762 k( 200) = ( 0.4782609 0.0000000 0.5000000), wk = 0.0029762 k( 201) = ( 0.4891304 0.0000000 0.5000000), wk = 0.0029762 k( 202) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029762 k( 203) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029762 k( 204) = ( 0.4938272 0.0123457 0.5000000), wk = 0.0029762 k( 205) = ( 0.4876543 0.0246914 0.5000000), wk = 0.0029762 k( 206) = ( 0.4814815 0.0370370 0.5000000), wk = 0.0029762 k( 207) = ( 0.4753086 0.0493827 0.5000000), wk = 0.0029762 k( 208) = ( 0.4691358 0.0617284 0.5000000), wk = 0.0029762 k( 209) = ( 0.4629630 0.0740741 0.5000000), wk = 0.0029762 k( 210) = ( 0.4567901 0.0864198 0.5000000), wk = 0.0029762 k( 211) = ( 0.4506173 0.0987654 0.5000000), wk = 0.0029762 k( 212) = ( 0.4444444 0.1111111 0.5000000), wk = 0.0029762 k( 213) = ( 0.4382716 0.1234568 0.5000000), wk = 0.0029762 k( 214) = ( 0.4320988 0.1358025 0.5000000), wk = 0.0029762 k( 215) = ( 0.4259259 0.1481482 0.5000000), wk = 0.0029762 k( 216) = ( 0.4197531 0.1604938 0.5000000), wk = 0.0029762 k( 217) = ( 0.4135802 0.1728395 0.5000000), wk = 0.0029762 k( 218) = ( 0.4074074 0.1851852 0.5000000), wk = 0.0029762 k( 219) = ( 0.4012346 0.1975309 0.5000000), wk = 0.0029762 k( 220) = ( 0.3950617 0.2098765 0.5000000), wk = 0.0029762 k( 221) = ( 0.3888889 0.2222222 0.5000000), wk = 0.0029762 k( 222) = ( 0.3827160 0.2345679 0.5000000), wk = 0.0029762 k( 223) = ( 0.3765432 0.2469136 0.5000000), wk = 0.0029762 k( 224) = ( 0.3703704 0.2592593 0.5000000), wk = 0.0029762 k( 225) = ( 0.3641975 0.2716049 0.5000000), wk = 0.0029762 k( 226) = ( 0.3580247 0.2839506 0.5000000), wk = 0.0029762 k( 227) = ( 0.3518519 0.2962963 0.5000000), wk = 0.0029762 k( 228) = ( 0.3456790 0.3086420 0.5000000), wk = 0.0029762 k( 229) = ( 0.3395062 0.3209877 0.5000000), wk = 0.0029762 k( 230) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0029762 k( 231) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0029762 k( 232) = ( 0.3270440 0.3270440 0.5000000), wk = 0.0029762 k( 233) = ( 0.3207547 0.3207547 0.5000000), wk = 0.0029762 k( 234) = ( 0.3144654 0.3144654 0.5000000), wk = 0.0029762 k( 235) = ( 0.3081761 0.3081761 0.5000000), wk = 0.0029762 k( 236) = ( 0.3018868 0.3018868 0.5000000), wk = 0.0029762 k( 237) = ( 0.2955975 0.2955975 0.5000000), wk = 0.0029762 k( 238) = ( 0.2893082 0.2893082 0.5000000), wk = 0.0029762 k( 239) = ( 0.2830189 0.2830189 0.5000000), wk = 0.0029762 k( 240) = ( 0.2767296 0.2767296 0.5000000), wk = 0.0029762 k( 241) = ( 0.2704402 0.2704402 0.5000000), wk = 0.0029762 k( 242) = ( 0.2641509 0.2641509 0.5000000), wk = 0.0029762 k( 243) = ( 0.2578616 0.2578616 0.5000000), wk = 0.0029762 k( 244) = ( 0.2515723 0.2515723 0.5000000), wk = 0.0029762 k( 245) = ( 0.2452830 0.2452830 0.5000000), wk = 0.0029762 k( 246) = ( 0.2389937 0.2389937 0.5000000), wk = 0.0029762 k( 247) = ( 0.2327044 0.2327044 0.5000000), wk = 0.0029762 k( 248) = ( 0.2264151 0.2264151 0.5000000), wk = 0.0029762 k( 249) = ( 0.2201258 0.2201258 0.5000000), wk = 0.0029762 k( 250) = ( 0.2138365 0.2138365 0.5000000), wk = 0.0029762 k( 251) = ( 0.2075472 0.2075472 0.5000000), wk = 0.0029762 k( 252) = ( 0.2012579 0.2012579 0.5000000), wk = 0.0029762 k( 253) = ( 0.1949685 0.1949685 0.5000000), wk = 0.0029762 k( 254) = ( 0.1886792 0.1886792 0.5000000), wk = 0.0029762 k( 255) = ( 0.1823899 0.1823899 0.5000000), wk = 0.0029762 k( 256) = ( 0.1761006 0.1761006 0.5000000), wk = 0.0029762 k( 257) = ( 0.1698113 0.1698113 0.5000000), wk = 0.0029762 k( 258) = ( 0.1635220 0.1635220 0.5000000), wk = 0.0029762 k( 259) = ( 0.1572327 0.1572327 0.5000000), wk = 0.0029762 k( 260) = ( 0.1509434 0.1509434 0.5000000), wk = 0.0029762 k( 261) = ( 0.1446541 0.1446541 0.5000000), wk = 0.0029762 k( 262) = ( 0.1383648 0.1383648 0.5000000), wk = 0.0029762 k( 263) = ( 0.1320755 0.1320755 0.5000000), wk = 0.0029762 k( 264) = ( 0.1257862 0.1257862 0.5000000), wk = 0.0029762 k( 265) = ( 0.1194969 0.1194969 0.5000000), wk = 0.0029762 k( 266) = ( 0.1132076 0.1132076 0.5000000), wk = 0.0029762 k( 267) = ( 0.1069182 0.1069182 0.5000000), wk = 0.0029762 k( 268) = ( 0.1006289 0.1006289 0.5000000), wk = 0.0029762 k( 269) = ( 0.0943396 0.0943396 0.5000000), wk = 0.0029762 k( 270) = ( 0.0880503 0.0880503 0.5000000), wk = 0.0029762 k( 271) = ( 0.0817610 0.0817610 0.5000000), wk = 0.0029762 k( 272) = ( 0.0754717 0.0754717 0.5000000), wk = 0.0029762 k( 273) = ( 0.0691824 0.0691824 0.5000000), wk = 0.0029762 k( 274) = ( 0.0628931 0.0628931 0.5000000), wk = 0.0029762 k( 275) = ( 0.0566038 0.0566038 0.5000000), wk = 0.0029762 k( 276) = ( 0.0503145 0.0503145 0.5000000), wk = 0.0029762 k( 277) = ( 0.0440252 0.0440252 0.5000000), wk = 0.0029762 k( 278) = ( 0.0377359 0.0377359 0.5000000), wk = 0.0029762 k( 279) = ( 0.0314465 0.0314465 0.5000000), wk = 0.0029762 k( 280) = ( 0.0251572 0.0251572 0.5000000), wk = 0.0029762 k( 281) = ( 0.0188679 0.0188679 0.5000000), wk = 0.0029762 k( 282) = ( 0.0125786 0.0125786 0.5000000), wk = 0.0029762 k( 283) = ( 0.0062893 0.0062893 0.5000000), wk = 0.0029762 k( 284) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029762 k( 285) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029762 k( 286) = ( 0.5000000 0.0000000 0.4800000), wk = 0.0029762 k( 287) = ( 0.5000000 0.0000000 0.4600000), wk = 0.0029762 k( 288) = ( 0.5000000 0.0000000 0.4400000), wk = 0.0029762 k( 289) = ( 0.5000000 0.0000000 0.4200000), wk = 0.0029762 k( 290) = ( 0.5000000 0.0000000 0.4000000), wk = 0.0029762 k( 291) = ( 0.5000000 0.0000000 0.3800000), wk = 0.0029762 k( 292) = ( 0.5000000 0.0000000 0.3600000), wk = 0.0029762 k( 293) = ( 0.5000000 0.0000000 0.3400000), wk = 0.0029762 k( 294) = ( 0.5000000 0.0000000 0.3200000), wk = 0.0029762 k( 295) = ( 0.5000000 0.0000000 0.3000000), wk = 0.0029762 k( 296) = ( 0.5000000 0.0000000 0.2800000), wk = 0.0029762 k( 297) = ( 0.5000000 0.0000000 0.2600000), wk = 0.0029762 k( 298) = ( 0.5000000 0.0000000 0.2400000), wk = 0.0029762 k( 299) = ( 0.5000000 0.0000000 0.2200000), wk = 0.0029762 k( 300) = ( 0.5000000 0.0000000 0.2000000), wk = 0.0029762 k( 301) = ( 0.5000000 0.0000000 0.1800000), wk = 0.0029762 k( 302) = ( 0.5000000 0.0000000 0.1600000), wk = 0.0029762 k( 303) = ( 0.5000000 0.0000000 0.1400000), wk = 0.0029762 k( 304) = ( 0.5000000 0.0000000 0.1200000), wk = 0.0029762 k( 305) = ( 0.5000000 0.0000000 0.1000000), wk = 0.0029762 k( 306) = ( 0.5000000 0.0000000 0.0800000), wk = 0.0029762 k( 307) = ( 0.5000000 0.0000000 0.0600000), wk = 0.0029762 k( 308) = ( 0.5000000 0.0000000 0.0400000), wk = 0.0029762 k( 309) = ( 0.5000000 0.0000000 0.0200000), wk = 0.0029762 k( 310) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0029762 k( 311) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0029762 k( 312) = ( 0.3333333 0.3333333 0.0200000), wk = 0.0029762 k( 313) = ( 0.3333333 0.3333333 0.0400000), wk = 0.0029762 k( 314) = ( 0.3333333 0.3333333 0.0600000), wk = 0.0029762 k( 315) = ( 0.3333333 0.3333333 0.0800000), wk = 0.0029762 k( 316) = ( 0.3333333 0.3333333 0.1000000), wk = 0.0029762 k( 317) = ( 0.3333333 0.3333333 0.1200000), wk = 0.0029762 k( 318) = ( 0.3333333 0.3333333 0.1400000), wk = 0.0029762 k( 319) = ( 0.3333333 0.3333333 0.1600000), wk = 0.0029762 k( 320) = ( 0.3333333 0.3333333 0.1800000), wk = 0.0029762 k( 321) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0029762 k( 322) = ( 0.3333333 0.3333333 0.2200000), wk = 0.0029762 k( 323) = ( 0.3333333 0.3333333 0.2400000), wk = 0.0029762 k( 324) = ( 0.3333333 0.3333333 0.2600000), wk = 0.0029762 k( 325) = ( 0.3333333 0.3333333 0.2800000), wk = 0.0029762 k( 326) = ( 0.3333333 0.3333333 0.3000000), wk = 0.0029762 k( 327) = ( 0.3333333 0.3333333 0.3200000), wk = 0.0029762 k( 328) = ( 0.3333333 0.3333333 0.3400000), wk = 0.0029762 k( 329) = ( 0.3333333 0.3333333 0.3600000), wk = 0.0029762 k( 330) = ( 0.3333333 0.3333333 0.3800000), wk = 0.0029762 k( 331) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0029762 k( 332) = ( 0.3333333 0.3333333 0.4200000), wk = 0.0029762 k( 333) = ( 0.3333333 0.3333333 0.4400000), wk = 0.0029762 k( 334) = ( 0.3333333 0.3333333 0.4600000), wk = 0.0029762 k( 335) = ( 0.3333333 0.3333333 0.4800000), wk = 0.0029762 k( 336) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0029762 Dense grid: 46529 G-vectors FFT dimensions: ( 40, 40, 72) Smooth grid: 25697 G-vectors FFT dimensions: ( 36, 36, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 192, 28) NL pseudopotentials 0.10 Mb ( 96, 68) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1296) G-vector shells 0.00 Mb ( 653) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.33 Mb ( 192, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.06 Mb ( 68, 2, 28) Check: negative/imaginary core charge= -0.000003 0.000000 The potential is recalculated from file : ./Ca.save/charge-density.dat Starting wfc are 32 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.9 secs Computing kpt #: 2 total cpu time spent up to now is 2.4 secs Computing kpt #: 3 total cpu time spent up to now is 3.0 secs Computing kpt #: 4 total cpu time spent up to now is 3.5 secs Computing kpt #: 5 total cpu time spent up to now is 4.1 secs Computing kpt #: 6 total cpu time spent up to now is 4.7 secs Computing kpt #: 7 total cpu time spent up to now is 5.3 secs Computing kpt #: 8 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 6.0 secs Computing kpt #: 9 total cpu time spent up to now is 6.8 secs Computing kpt #: 10 total cpu time spent up to now is 7.4 secs Computing kpt #: 11 total cpu time spent up to now is 8.0 secs Computing kpt #: 12 total cpu time spent up to now is 8.7 secs Computing kpt #: 13 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 9.4 secs Computing kpt #: 14 total cpu time spent up to now is 10.0 secs Computing kpt #: 15 total cpu time spent up to now is 10.7 secs Computing kpt #: 16 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 11.4 secs Computing kpt #: 17 total cpu time spent up to now is 11.9 secs Computing kpt #: 18 total cpu time spent up to now is 12.4 secs Computing kpt #: 19 total cpu time spent up to now is 12.8 secs Computing kpt #: 20 total cpu time spent up to now is 13.2 secs Computing kpt #: 21 total cpu time spent up to now is 13.6 secs Computing kpt #: 22 total cpu time spent up to now is 13.9 secs Computing kpt #: 23 total cpu time spent up to now is 14.4 secs Computing kpt #: 24 total cpu time spent up to now is 14.7 secs Computing kpt #: 25 total cpu time spent up to now is 15.1 secs Computing kpt #: 26 total cpu time spent up to now is 15.4 secs Computing kpt #: 27 total cpu time spent up to now is 15.7 secs Computing kpt #: 28 total cpu time spent up to now is 16.0 secs Computing kpt #: 29 total cpu time spent up to now is 16.4 secs Computing kpt #: 30 total cpu time spent up to now is 16.7 secs Computing kpt #: 31 total cpu time spent up to now is 17.0 secs Computing kpt #: 32 total cpu time spent up to now is 17.3 secs Computing kpt #: 33 total cpu time spent up to now is 17.6 secs Computing kpt #: 34 total cpu time spent up to now is 18.0 secs Computing kpt #: 35 total cpu time spent up to now is 18.3 secs Computing kpt #: 36 total cpu time spent up to now is 18.6 secs Computing kpt #: 37 total cpu time spent up to now is 18.9 secs Computing kpt #: 38 total cpu time spent up to now is 19.2 secs Computing kpt #: 39 total cpu time spent up to now is 19.5 secs Computing kpt #: 40 total cpu time spent up to now is 19.8 secs Computing kpt #: 41 total cpu time spent up to now is 20.1 secs Computing kpt #: 42 total cpu time spent up to now is 20.4 secs Computing kpt #: 43 total cpu time spent up to now is 20.7 secs Computing kpt #: 44 total cpu time spent up to now is 21.0 secs Computing kpt #: 45 total cpu time spent up to now is 21.3 secs Computing kpt #: 46 total cpu time spent up to now is 21.5 secs Computing kpt #: 47 total cpu time spent up to now is 21.8 secs Computing kpt #: 48 total cpu time spent up to now is 22.1 secs Computing kpt #: 49 total cpu time spent up to now is 22.4 secs Computing kpt #: 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total cpu time spent up to now is 28.9 secs Computing kpt #: 66 total cpu time spent up to now is 29.3 secs Computing kpt #: 67 total cpu time spent up to now is 29.7 secs Computing kpt #: 68 total cpu time spent up to now is 30.0 secs Computing kpt #: 69 total cpu time spent up to now is 30.4 secs Computing kpt #: 70 total cpu time spent up to now is 30.7 secs Computing kpt #: 71 total cpu time spent up to now is 31.1 secs Computing kpt #: 72 total cpu time spent up to now is 31.4 secs Computing kpt #: 73 total cpu time spent up to now is 31.8 secs Computing kpt #: 74 total cpu time spent up to now is 32.1 secs Computing kpt #: 75 total cpu time spent up to now is 32.5 secs Computing kpt #: 76 total cpu time spent up to now is 32.8 secs Computing kpt #: 77 total cpu time spent up to now is 33.2 secs Computing kpt #: 78 total cpu time spent up to now is 33.6 secs Computing kpt #: 79 total cpu time spent up to now is 33.9 secs Computing kpt #: 80 total cpu time spent up to now is 34.3 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spent up to now is 41.1 secs Computing kpt #: 97 total cpu time spent up to now is 41.5 secs Computing kpt #: 98 total cpu time spent up to now is 42.0 secs Computing kpt #: 99 total cpu time spent up to now is 42.4 secs Computing kpt #: 100 total cpu time spent up to now is 42.8 secs Computing kpt #: 101 total cpu time spent up to now is 43.3 secs Computing kpt #: 102 total cpu time spent up to now is 43.8 secs Computing kpt #: 103 total cpu time spent up to now is 44.3 secs Computing kpt #: 104 total cpu time spent up to now is 44.7 secs Computing kpt #: 105 total cpu time spent up to now is 45.2 secs Computing kpt #: 106 total cpu time spent up to now is 45.7 secs Computing kpt #: 107 total cpu time spent up to now is 46.2 secs Computing kpt #: 108 total cpu time spent up to now is 46.7 secs Computing kpt #: 109 total cpu time spent up to now is 47.2 secs Computing kpt #: 110 total cpu time spent up to now is 47.7 secs Computing kpt #: 111 total cpu time spent up to now is 50.5 secs Computing kpt #: 112 total cpu time spent up to now is 51.0 secs Computing kpt #: 113 total cpu time spent up to now is 51.7 secs Computing kpt #: 114 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 52.4 secs Computing kpt #: 115 total cpu time spent up to now is 53.2 secs Computing kpt #: 116 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 53.9 secs Computing kpt #: 117 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 54.6 secs Computing kpt #: 118 total cpu time spent up to now is 55.1 secs Computing kpt #: 119 total cpu time spent up to now is 55.7 secs Computing kpt #: 120 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 56.4 secs Computing kpt #: 121 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 57.1 secs Computing kpt #: 122 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 57.9 secs Computing kpt #: 123 total cpu time spent up to now is 58.6 secs Computing kpt #: 124 total cpu time spent up to now is 59.2 secs Computing kpt #: 125 total cpu time spent up to now is 59.8 secs Computing kpt #: 126 total cpu time spent up to now is 60.3 secs Computing kpt #: 127 total cpu time spent up to now is 60.9 secs Computing kpt #: 128 total cpu time spent up to now is 61.4 secs Computing kpt #: 129 total cpu time spent up to now is 62.0 secs Computing kpt #: 130 total cpu time spent up to now is 62.5 secs Computing kpt #: 131 total cpu time spent up to now is 63.1 secs Computing kpt #: 132 total cpu time spent up to now is 63.6 secs Computing kpt #: 133 total cpu time spent up to now is 64.1 secs Computing kpt #: 134 total cpu time spent up to now is 64.7 secs Computing kpt #: 135 total cpu time spent up to now is 65.2 secs Computing kpt #: 136 total cpu time spent up to now is 65.7 secs Computing kpt #: 137 total cpu time spent up to now is 66.2 secs Computing kpt #: 138 total cpu time spent up to now is 66.7 secs Computing kpt #: 139 total cpu time spent up to now is 67.2 secs Computing kpt #: 140 total cpu time spent up to now is 67.8 secs Computing kpt #: 141 total cpu time spent up to now is 68.3 secs Computing kpt #: 142 total cpu time spent up to now is 68.8 secs Computing kpt #: 143 total cpu time spent up to now is 69.3 secs Computing kpt #: 144 total cpu time spent up to now is 69.9 secs Computing kpt #: 145 total cpu time spent up to now is 70.4 secs Computing kpt #: 146 total cpu time spent up to now is 70.8 secs Computing kpt #: 147 total cpu time spent up to now is 71.3 secs Computing kpt #: 148 total cpu time spent up to now is 71.8 secs Computing kpt #: 149 total cpu time spent up to now is 72.4 secs Computing kpt #: 150 total cpu time spent up to now is 72.9 secs Computing kpt #: 151 total cpu time spent up to now is 73.4 secs Computing kpt #: 152 total cpu time spent up to now is 73.9 secs Computing kpt #: 153 total cpu time spent up to now is 74.4 secs Computing kpt #: 154 total cpu time spent up to now is 75.0 secs Computing kpt #: 155 total cpu time spent up to now is 75.5 secs Computing kpt #: 156 total cpu time spent up to now is 76.1 secs Computing kpt #: 157 total cpu time spent up to now is 76.6 secs Computing kpt #: 158 total cpu time spent up to now is 77.1 secs Computing kpt #: 159 total cpu time spent up to now is 77.6 secs Computing kpt #: 160 total cpu time spent up to now is 78.1 secs Computing kpt #: 161 total cpu time spent up to now is 78.7 secs Computing kpt #: 162 total cpu time spent up to now is 79.1 secs Computing kpt #: 163 total cpu time spent up to now is 79.6 secs Computing kpt #: 164 total cpu time spent up to now is 80.0 secs Computing kpt #: 165 total cpu time spent up to now is 80.5 secs Computing kpt #: 166 total cpu time spent up to now is 80.9 secs Computing kpt #: 167 total cpu time spent up to now is 81.4 secs Computing kpt #: 168 total cpu time spent up to now is 81.7 secs Computing kpt #: 169 total cpu time spent up to now is 82.1 secs Computing kpt #: 170 total cpu time spent up to now is 82.4 secs Computing kpt #: 171 total cpu time spent up to now is 82.7 secs Computing kpt #: 172 total cpu time spent up to now is 83.1 secs Computing kpt #: 173 total cpu time spent up to now is 83.3 secs Computing kpt #: 174 total cpu time spent up to now is 83.6 secs Computing kpt #: 175 total cpu time spent up to now is 83.9 secs Computing kpt #: 176 total cpu time spent up to now is 84.2 secs Computing kpt #: 177 total cpu time spent up to now is 84.5 secs Computing kpt #: 178 total cpu time spent up to now is 84.8 secs Computing kpt #: 179 total cpu time spent up to now is 85.1 secs Computing kpt #: 180 total cpu time spent up to now is 85.4 secs Computing kpt #: 181 total cpu time spent up to now is 85.7 secs Computing kpt #: 182 total cpu time spent up to now is 86.0 secs Computing kpt #: 183 total cpu time spent up to now is 86.3 secs Computing kpt #: 184 total cpu time spent up to now is 86.6 secs Computing kpt #: 185 total cpu time spent up to now is 86.9 secs Computing kpt #: 186 total cpu time spent up to now is 87.1 secs Computing kpt #: 187 total cpu time spent up to now is 87.4 secs Computing kpt #: 188 total cpu time spent up to now is 87.7 secs Computing kpt #: 189 total cpu time spent up to now is 88.0 secs Computing kpt #: 190 total cpu time spent up to now is 88.3 secs Computing kpt #: 191 total cpu time spent up to now is 88.6 secs Computing kpt #: 192 total cpu time spent up to now is 88.9 secs Computing kpt #: 193 total cpu time spent up to now is 89.2 secs Computing kpt #: 194 total cpu time spent up to now is 89.5 secs Computing kpt #: 195 total cpu time spent up to now is 89.8 secs Computing kpt #: 196 total cpu time spent up to now is 90.1 secs Computing kpt #: 197 total cpu time spent up to now is 90.4 secs Computing kpt #: 198 total cpu time spent up to now is 90.7 secs Computing kpt #: 199 total cpu time spent up to now is 91.0 secs Computing kpt #: 200 total cpu time spent up to now is 91.2 secs Computing kpt #: 201 total cpu time spent up to now is 91.5 secs Computing kpt #: 202 total cpu time spent up to now is 91.8 secs Computing kpt #: 203 total cpu time spent up to now is 92.1 secs Computing kpt #: 204 total cpu time spent up to now is 92.4 secs Computing kpt #: 205 total cpu time spent up to now is 92.7 secs Computing kpt #: 206 total cpu time spent up to now is 93.0 secs Computing kpt #: 207 total cpu time spent up to now is 93.3 secs Computing kpt #: 208 total cpu time spent up to now is 93.5 secs Computing kpt #: 209 total cpu time spent up to now is 93.8 secs Computing kpt #: 210 total cpu time spent up to now is 94.1 secs Computing kpt #: 211 total cpu time spent up to now is 94.4 secs Computing kpt #: 212 total cpu time spent up to now is 94.7 secs Computing kpt #: 213 total cpu time spent up to now is 95.0 secs Computing kpt #: 214 total cpu time spent up to now is 95.2 secs Computing kpt #: 215 total cpu time spent up to now is 95.5 secs Computing kpt #: 216 total cpu time spent up to now is 95.8 secs Computing kpt #: 217 total cpu time spent up to now is 96.1 secs Computing kpt #: 218 total cpu time spent up to now is 96.3 secs Computing kpt #: 219 total cpu time spent up to now is 96.6 secs Computing kpt #: 220 total cpu time spent up to now is 96.9 secs Computing kpt #: 221 total cpu time spent up to now is 97.1 secs Computing kpt #: 222 total cpu time spent up to now is 97.3 secs Computing kpt #: 223 total cpu time spent up to now is 97.6 secs Computing kpt #: 224 total cpu time spent up to now is 97.8 secs Computing kpt #: 225 total cpu time spent up to now is 98.0 secs Computing kpt #: 226 total cpu time spent up to now is 98.3 secs Computing kpt #: 227 total cpu time spent up to now is 98.5 secs Computing kpt #: 228 total cpu time spent up to now is 98.7 secs Computing kpt #: 229 total cpu time spent up to now is 99.0 secs Computing kpt #: 230 total cpu time spent up to now is 99.2 secs Computing kpt #: 231 total cpu time spent up to now is 99.4 secs Computing kpt #: 232 total cpu time spent up to now is 99.7 secs Computing kpt #: 233 total cpu time spent up to now is 99.9 secs Computing kpt #: 234 total cpu time spent up to now is 100.1 secs Computing kpt #: 235 total cpu time spent up to now is 100.4 secs Computing kpt #: 236 total cpu time spent up to now is 100.6 secs Computing kpt #: 237 total cpu time spent up to now is 100.9 secs Computing kpt #: 238 total cpu time spent up to now is 101.1 secs Computing kpt #: 239 total cpu time spent up to now is 101.3 secs Computing kpt #: 240 total cpu time spent up to now is 101.6 secs Computing kpt #: 241 total cpu time spent up to now is 101.8 secs Computing kpt #: 242 total cpu time spent up to now is 102.0 secs Computing kpt #: 243 total cpu time spent up to now is 102.3 secs Computing kpt #: 244 total cpu time spent up to now is 102.6 secs Computing kpt #: 245 total cpu time spent up to now is 102.8 secs Computing kpt #: 246 total cpu time spent up to now is 103.1 secs Computing kpt #: 247 total cpu time spent up to now is 103.3 secs Computing kpt #: 248 total cpu time spent up to now is 103.6 secs Computing kpt #: 249 total cpu time spent up to now is 103.9 secs Computing kpt #: 250 total cpu time spent up to now is 104.2 secs Computing kpt #: 251 total cpu time spent up to now is 104.5 secs Computing kpt #: 252 total cpu time spent up to now is 104.8 secs Computing kpt #: 253 total cpu time spent up to now is 105.1 secs Computing kpt #: 254 total cpu time spent up to now is 105.3 secs Computing kpt #: 255 total cpu time spent up to now is 105.6 secs Computing kpt #: 256 total cpu time spent up to now is 105.9 secs Computing kpt #: 257 total cpu time spent up to now is 106.2 secs Computing kpt #: 258 total cpu time spent up to now is 106.5 secs Computing kpt #: 259 total cpu time spent up to now is 106.8 secs Computing kpt #: 260 total cpu time spent up to now is 107.1 secs Computing kpt #: 261 total cpu time spent up to now is 107.4 secs Computing kpt #: 262 total cpu time spent up to now is 107.7 secs Computing kpt #: 263 total cpu time spent up to now is 108.0 secs Computing kpt #: 264 total cpu time spent up to now is 108.4 secs Computing kpt #: 265 total cpu time spent up to now is 108.7 secs Computing kpt #: 266 total cpu time spent up to now is 109.1 secs Computing kpt #: 267 total cpu time spent up to now is 109.4 secs Computing kpt #: 268 total cpu time spent up to now is 109.8 secs Computing kpt #: 269 total cpu time spent up to now is 110.2 secs Computing kpt #: 270 total cpu time spent up to now is 110.6 secs Computing kpt #: 271 total cpu time spent up to now is 111.1 secs Computing kpt #: 272 total cpu time spent up to now is 111.5 secs Computing kpt #: 273 total cpu time spent up to now is 111.9 secs Computing kpt #: 274 total cpu time spent up to now is 112.4 secs Computing kpt #: 275 total cpu time spent up to now is 112.8 secs Computing kpt #: 276 total cpu time spent up to now is 113.3 secs Computing kpt #: 277 total cpu time spent up to now is 113.8 secs Computing kpt #: 278 total cpu time spent up to now is 114.3 secs Computing kpt #: 279 total cpu time spent up to now is 114.8 secs Computing kpt #: 280 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 115.5 secs Computing kpt #: 281 total cpu time spent up to now is 116.0 secs Computing kpt #: 282 total cpu time spent up to now is 116.5 secs Computing kpt #: 283 total cpu time spent up to now is 117.0 secs Computing kpt #: 284 total cpu time spent up to now is 117.5 secs Computing kpt #: 285 total cpu time spent up to now is 117.8 secs Computing kpt #: 286 total cpu time spent up to now is 118.1 secs Computing kpt #: 287 total cpu time spent up to now is 118.4 secs Computing kpt #: 288 total cpu time spent up to now is 118.7 secs Computing kpt #: 289 total cpu time spent up to now is 118.9 secs Computing kpt #: 290 total cpu time spent up to now is 119.2 secs Computing kpt #: 291 total cpu time spent up to now is 119.6 secs Computing kpt #: 292 total cpu time spent up to now is 119.9 secs Computing kpt #: 293 total cpu time spent up to now is 120.2 secs Computing kpt #: 294 total cpu time spent up to now is 120.5 secs Computing kpt #: 295 total cpu time spent up to now is 120.8 secs Computing kpt #: 296 total cpu time spent up to now is 121.1 secs Computing kpt #: 297 total cpu time spent up to now is 121.4 secs Computing kpt #: 298 total cpu time spent up to now is 121.7 secs Computing kpt #: 299 total cpu time spent up to now is 122.0 secs Computing kpt #: 300 total cpu time spent up to now is 122.4 secs Computing kpt #: 301 total cpu time spent up to now is 122.7 secs Computing kpt #: 302 total cpu time spent up to now is 123.0 secs Computing kpt #: 303 total cpu time spent up to now is 123.3 secs Computing kpt #: 304 total cpu time spent up to now is 123.5 secs Computing kpt #: 305 total cpu time spent up to now is 123.9 secs Computing kpt #: 306 total cpu time spent up to now is 124.1 secs Computing kpt #: 307 total cpu time spent up to now is 124.4 secs Computing kpt #: 308 total cpu time spent up to now is 124.7 secs Computing kpt #: 309 total cpu time spent up to now is 125.0 secs Computing kpt #: 310 total cpu time spent up to now is 125.3 secs Computing kpt #: 311 total cpu time spent up to now is 125.6 secs Computing kpt #: 312 total cpu time spent up to now is 126.0 secs Computing kpt #: 313 total cpu time spent up to now is 126.3 secs Computing kpt #: 314 total cpu time spent up to now is 126.5 secs Computing kpt #: 315 total cpu time spent up to now is 126.8 secs Computing kpt #: 316 total cpu time spent up to now is 127.1 secs Computing kpt #: 317 total cpu time spent up to now is 127.4 secs Computing kpt #: 318 total cpu time spent up to now is 127.7 secs Computing kpt #: 319 total cpu time spent up to now is 128.0 secs Computing kpt #: 320 total cpu time spent up to now is 128.2 secs Computing kpt #: 321 total cpu time spent up to now is 128.5 secs Computing kpt #: 322 total cpu time spent up to now is 128.7 secs Computing kpt #: 323 total cpu time spent up to now is 129.0 secs Computing kpt #: 324 total cpu time spent up to now is 129.2 secs Computing kpt #: 325 total cpu time spent up to now is 129.5 secs Computing kpt #: 326 total cpu time spent up to now is 129.7 secs Computing kpt #: 327 total cpu time spent up to now is 129.9 secs Computing kpt #: 328 total cpu time spent up to now is 130.2 secs Computing kpt #: 329 total cpu time spent up to now is 130.4 secs Computing kpt #: 330 total cpu time spent up to now is 130.7 secs Computing kpt #: 331 total cpu time spent up to now is 130.9 secs Computing kpt #: 332 total cpu time spent up to now is 131.1 secs Computing kpt #: 333 total cpu time spent up to now is 131.4 secs Computing kpt #: 334 total cpu time spent up to now is 131.6 secs Computing kpt #: 335 total cpu time spent up to now is 131.8 secs Computing kpt #: 336 total cpu time spent up to now is 132.1 secs ethr = 5.00E-08, avg # of iterations = 50.3 total cpu time spent up to now is 132.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3201 PWs) bands (ev): -37.6059 -37.6059 -37.5958 -37.5958 -18.8309 -18.8309 -18.7817 -18.7817 -18.4712 -18.4712 -18.4186 -18.4186 -18.4027 -18.4027 -18.3958 -18.3958 0.6615 0.6615 3.6187 3.6187 4.3847 4.3847 6.7935 6.7935 6.8058 6.8058 6.8225 6.8225 k = 0.0109 0.0063-0.0000 ( 3193 PWs) bands (ev): -37.6059 -37.6059 -37.5958 -37.5958 -18.8309 -18.8309 -18.7817 -18.7817 -18.4712 -18.4712 -18.4187 -18.4187 -18.4028 -18.4028 -18.3958 -18.3958 0.6632 0.6632 3.6204 3.6204 4.3849 4.3849 6.7817 6.7817 6.8021 6.8021 6.8380 6.8380 k = 0.0217 0.0126-0.0000 ( 3211 PWs) bands (ev): -37.6059 -37.6059 -37.5958 -37.5958 -18.8310 -18.8310 -18.7819 -18.7819 -18.4713 -18.4713 -18.4189 -18.4189 -18.4030 -18.4030 -18.3959 -18.3959 0.6683 0.6683 3.6254 3.6254 4.3857 4.3857 6.7566 6.7566 6.8047 6.8047 6.8594 6.8595 k = 0.0326 0.0188-0.0000 ( 3215 PWs) bands (ev): -37.6059 -37.6059 -37.5958 -37.5958 -18.8310 -18.8310 -18.7821 -18.7821 -18.4713 -18.4713 -18.4192 -18.4192 -18.4034 -18.4034 -18.3960 -18.3960 0.6767 0.6767 3.6338 3.6338 4.3869 4.3869 6.7282 6.7282 6.8105 6.8105 6.8807 6.8807 k = 0.0435 0.0251-0.0000 ( 3219 PWs) bands (ev): -37.6058 -37.6058 -37.5958 -37.5958 -18.8311 -18.8311 -18.7824 -18.7824 -18.4713 -18.4713 -18.4196 -18.4196 -18.4039 -18.4039 -18.3963 -18.3963 0.6886 0.6886 3.6455 3.6455 4.3886 4.3886 6.6975 6.6975 6.8189 6.8189 6.9012 6.9012 k = 0.0543 0.0314-0.0000 ( 3217 PWs) bands (ev): -37.6057 -37.6057 -37.5957 -37.5957 -18.8312 -18.8312 -18.7828 -18.7828 -18.4713 -18.4713 -18.4201 -18.4201 -18.4044 -18.4044 -18.3965 -18.3965 0.7039 0.7039 3.6605 3.6605 4.3907 4.3907 6.6645 6.6645 6.8296 6.8296 6.9208 6.9208 k = 0.0652 0.0377-0.0000 ( 3207 PWs) bands (ev): -37.6056 -37.6056 -37.5957 -37.5957 -18.8314 -18.8314 -18.7833 -18.7833 -18.4713 -18.4713 -18.4207 -18.4207 -18.4051 -18.4051 -18.3967 -18.3967 0.7225 0.7225 3.6788 3.6788 4.3934 4.3934 6.6292 6.6292 6.8429 6.8429 6.9387 6.9387 k = 0.0761 0.0439-0.0000 ( 3196 PWs) bands (ev): -37.6054 -37.6054 -37.5956 -37.5956 -18.8315 -18.8315 -18.7838 -18.7838 -18.4713 -18.4713 -18.4214 -18.4214 -18.4059 -18.4059 -18.3971 -18.3971 0.7445 0.7445 3.7003 3.7003 4.3967 4.3967 6.5916 6.5916 6.8585 6.8585 6.9518 6.9518 k = 0.0870 0.0502-0.0000 ( 3190 PWs) bands (ev): -37.6053 -37.6053 -37.5955 -37.5955 -18.8317 -18.8317 -18.7845 -18.7845 -18.4713 -18.4713 -18.4222 -18.4222 -18.4068 -18.4068 -18.3974 -18.3974 0.7698 0.7698 3.7249 3.7249 4.4004 4.4004 6.5516 6.5516 6.8765 6.8765 6.9510 6.9510 k = 0.0978 0.0565-0.0000 ( 3186 PWs) bands (ev): -37.6051 -37.6051 -37.5955 -37.5955 -18.8319 -18.8319 -18.7852 -18.7852 -18.4713 -18.4713 -18.4230 -18.4230 -18.4079 -18.4079 -18.3978 -18.3978 0.7984 0.7984 3.7526 3.7526 4.4047 4.4047 6.5094 6.5094 6.8969 6.8969 6.9327 6.9327 k = 0.1087 0.0628-0.0000 ( 3194 PWs) bands (ev): -37.6049 -37.6049 -37.5954 -37.5954 -18.8321 -18.8321 -18.7861 -18.7861 -18.4714 -18.4714 -18.4240 -18.4240 -18.4092 -18.4092 -18.3982 -18.3982 0.8302 0.8302 3.7834 3.7834 4.4096 4.4096 6.4649 6.4649 6.9057 6.9057 6.9195 6.9196 k = 0.1196 0.0690-0.0000 ( 3200 PWs) bands (ev): -37.6047 -37.6047 -37.5953 -37.5953 -18.8323 -18.8323 -18.7871 -18.7871 -18.4714 -18.4714 -18.4251 -18.4251 -18.4107 -18.4107 -18.3987 -18.3987 0.8654 0.8654 3.8170 3.8170 4.4151 4.4151 6.4181 6.4181 6.8746 6.8746 6.9445 6.9445 k = 0.1304 0.0753-0.0000 ( 3204 PWs) bands (ev): -37.6045 -37.6045 -37.5952 -37.5952 -18.8326 -18.8326 -18.7881 -18.7881 -18.4714 -18.4714 -18.4262 -18.4262 -18.4122 -18.4122 -18.3992 -18.3992 0.9037 0.9037 3.8535 3.8535 4.4211 4.4211 6.3693 6.3693 6.8408 6.8408 6.9717 6.9717 k = 0.1413 0.0816-0.0000 ( 3202 PWs) bands (ev): -37.6043 -37.6043 -37.5951 -37.5951 -18.8329 -18.8329 -18.7892 -18.7892 -18.4714 -18.4714 -18.4273 -18.4273 -18.4138 -18.4138 -18.3997 -18.3997 0.9453 0.9453 3.8927 3.8927 4.4278 4.4278 6.3186 6.3186 6.8051 6.8052 7.0013 7.0013 k = 0.1522 0.0879-0.0000 ( 3208 PWs) bands (ev): -37.6041 -37.6041 -37.5950 -37.5950 -18.8332 -18.8332 -18.7904 -18.7904 -18.4714 -18.4714 -18.4285 -18.4285 -18.4155 -18.4155 -18.4003 -18.4003 0.9899 0.9899 3.9345 3.9345 4.4351 4.4351 6.2658 6.2658 6.7681 6.7681 7.0329 7.0330 k = 0.1630 0.0941-0.0000 ( 3206 PWs) bands (ev): -37.6038 -37.6038 -37.5949 -37.5949 -18.8335 -18.8335 -18.7916 -18.7916 -18.4715 -18.4715 -18.4298 -18.4298 -18.4173 -18.4173 -18.4008 -18.4008 1.0377 1.0377 3.9787 3.9787 4.4431 4.4431 6.2113 6.2113 6.7301 6.7301 7.0635 7.0657 k = 0.1739 0.1004-0.0000 ( 3206 PWs) bands (ev): -37.6036 -37.6036 -37.5948 -37.5948 -18.8338 -18.8338 -18.7929 -18.7929 -18.4715 -18.4715 -18.4310 -18.4310 -18.4192 -18.4192 -18.4013 -18.4013 1.0886 1.0886 4.0251 4.0251 4.4518 4.4518 6.1550 6.1550 6.6914 6.6914 7.0231 7.0231 k = 0.1848 0.1067-0.0000 ( 3198 PWs) bands (ev): -37.6033 -37.6033 -37.5946 -37.5946 -18.8341 -18.8341 -18.7942 -18.7942 -18.4715 -18.4715 -18.4323 -18.4323 -18.4211 -18.4211 -18.4019 -18.4019 1.1424 1.1424 4.0735 4.0735 4.4611 4.4611 6.0971 6.0971 6.6526 6.6526 6.9803 6.9803 k = 0.1957 0.1130-0.0000 ( 3196 PWs) bands (ev): -37.6030 -37.6030 -37.5945 -37.5945 -18.8345 -18.8345 -18.7955 -18.7955 -18.4715 -18.4715 -18.4336 -18.4336 -18.4231 -18.4231 -18.4025 -18.4025 1.1993 1.1993 4.1238 4.1238 4.4712 4.4712 6.0376 6.0376 6.6139 6.6139 6.9366 6.9366 k = 0.2065 0.1192-0.0000 ( 3196 PWs) bands (ev): -37.6027 -37.6027 -37.5944 -37.5944 -18.8349 -18.8349 -18.7970 -18.7970 -18.4715 -18.4715 -18.4349 -18.4349 -18.4252 -18.4252 -18.4032 -18.4032 1.2590 1.2590 4.1757 4.1757 4.4819 4.4819 5.9765 5.9765 6.5757 6.5757 6.8919 6.8919 k = 0.2174 0.1255-0.0000 ( 3198 PWs) bands (ev): -37.6024 -37.6024 -37.5943 -37.5943 -18.8353 -18.8353 -18.7985 -18.7985 -18.4716 -18.4716 -18.4362 -18.4362 -18.4273 -18.4273 -18.4038 -18.4038 1.3216 1.3216 4.2288 4.2288 4.4934 4.4934 5.9139 5.9139 6.5385 6.5385 6.8465 6.8465 k = 0.2283 0.1318-0.0000 ( 3198 PWs) bands (ev): -37.6021 -37.6021 -37.5942 -37.5942 -18.8356 -18.8356 -18.8000 -18.8000 -18.4716 -18.4716 -18.4375 -18.4375 -18.4295 -18.4295 -18.4045 -18.4045 1.3869 1.3869 4.2830 4.2830 4.5057 4.5057 5.8497 5.8497 6.5026 6.5026 6.8005 6.8005 k = 0.2391 0.1381-0.0000 ( 3202 PWs) bands (ev): -37.6018 -37.6018 -37.5940 -37.5940 -18.8361 -18.8361 -18.8015 -18.8015 -18.4717 -18.4717 -18.4388 -18.4388 -18.4316 -18.4316 -18.4052 -18.4052 1.4550 1.4550 4.3378 4.3378 4.5186 4.5186 5.7840 5.7840 6.4684 6.4684 6.7541 6.7541 k = 0.2500 0.1443-0.0000 ( 3206 PWs) bands (ev): -37.6014 -37.6014 -37.5939 -37.5939 -18.8364 -18.8364 -18.8031 -18.8031 -18.4717 -18.4717 -18.4400 -18.4400 -18.4338 -18.4338 -18.4059 -18.4059 1.5257 1.5257 4.3928 4.3928 4.5323 4.5323 5.7168 5.7168 6.4362 6.4362 6.7073 6.7073 k = 0.2609 0.1506-0.0000 ( 3214 PWs) bands (ev): -37.6011 -37.6011 -37.5938 -37.5938 -18.8369 -18.8369 -18.8047 -18.8047 -18.4719 -18.4719 -18.4411 -18.4411 -18.4360 -18.4360 -18.4067 -18.4067 1.5990 1.5990 4.4477 4.4477 4.5467 4.5467 5.6480 5.6480 6.4066 6.4066 6.6603 6.6603 k = 0.2717 0.1569-0.0000 ( 3212 PWs) bands (ev): -37.6008 -37.6008 -37.5937 -37.5937 -18.8373 -18.8373 -18.8063 -18.8063 -18.4720 -18.4720 -18.4422 -18.4422 -18.4382 -18.4382 -18.4074 -18.4074 1.6748 1.6748 4.5019 4.5019 4.5619 4.5619 5.5776 5.5776 6.3798 6.3798 6.6132 6.6132 k = 0.2826 0.1632-0.0000 ( 3212 PWs) bands (ev): -37.6005 -37.6005 -37.5936 -37.5936 -18.8377 -18.8377 -18.8079 -18.8079 -18.4721 -18.4721 -18.4433 -18.4433 -18.4403 -18.4403 -18.4081 -18.4081 1.7530 1.7530 4.5545 4.5545 4.5783 4.5783 5.5057 5.5057 6.3563 6.3563 6.5661 6.5661 k = 0.2935 0.1694-0.0000 ( 3208 PWs) bands (ev): -37.6001 -37.6001 -37.5935 -37.5935 -18.8380 -18.8380 -18.8095 -18.8095 -18.4722 -18.4722 -18.4442 -18.4442 -18.4424 -18.4424 -18.4088 -18.4088 1.8335 1.8335 4.5921 4.5921 4.6086 4.6086 5.4321 5.4321 6.3365 6.3365 6.5193 6.5193 k = 0.3043 0.1757-0.0000 ( 3206 PWs) bands (ev): -37.5998 -37.5998 -37.5934 -37.5934 -18.8384 -18.8384 -18.8111 -18.8111 -18.4723 -18.4723 -18.4453 -18.4453 -18.4442 -18.4442 -18.4096 -18.4096 1.9163 1.9163 4.6101 4.6101 4.6571 4.6571 5.3568 5.3568 6.3205 6.3205 6.4728 6.4728 k = 0.3152 0.1820-0.0000 ( 3198 PWs) bands (ev): -37.5995 -37.5995 -37.5933 -37.5933 -18.8387 -18.8387 -18.8126 -18.8126 -18.4725 -18.4725 -18.4469 -18.4469 -18.4454 -18.4454 -18.4103 -18.4103 2.0011 2.0011 4.6278 4.6278 4.7038 4.7038 5.2798 5.2798 6.3087 6.3087 6.4268 6.4268 k = 0.3261 0.1883-0.0000 ( 3198 PWs) bands (ev): -37.5992 -37.5992 -37.5932 -37.5932 -18.8390 -18.8390 -18.8142 -18.8142 -18.4726 -18.4726 -18.4489 -18.4489 -18.4462 -18.4462 -18.4110 -18.4110 2.0880 2.0880 4.6458 4.6458 4.7475 4.7475 5.2011 5.2011 6.3012 6.3012 6.3815 6.3815 k = 0.3370 0.1945-0.0000 ( 3198 PWs) bands (ev): -37.5989 -37.5989 -37.5931 -37.5931 -18.8394 -18.8394 -18.8157 -18.8157 -18.4728 -18.4728 -18.4508 -18.4508 -18.4468 -18.4468 -18.4118 -18.4118 2.1767 2.1767 4.6642 4.6642 4.7877 4.7877 5.1207 5.1207 6.2981 6.2981 6.3371 6.3371 k = 0.3478 0.2008-0.0000 ( 3206 PWs) bands (ev): -37.5986 -37.5986 -37.5931 -37.5931 -18.8397 -18.8397 -18.8172 -18.8172 -18.4730 -18.4730 -18.4527 -18.4527 -18.4474 -18.4474 -18.4125 -18.4125 2.2673 2.2673 4.6829 4.6829 4.8239 4.8239 5.0387 5.0387 6.2918 6.2918 6.3010 6.3010 k = 0.3587 0.2071-0.0000 ( 3202 PWs) bands (ev): -37.5983 -37.5983 -37.5930 -37.5930 -18.8399 -18.8399 -18.8187 -18.8187 -18.4732 -18.4732 -18.4546 -18.4546 -18.4478 -18.4478 -18.4132 -18.4132 2.3594 2.3594 4.7017 4.7017 4.8554 4.8554 4.9559 4.9559 6.2507 6.2507 6.3050 6.3050 k = 0.3696 0.2134-0.0000 ( 3198 PWs) bands (ev): -37.5980 -37.5980 -37.5930 -37.5930 -18.8401 -18.8401 -18.8201 -18.8201 -18.4733 -18.4733 -18.4563 -18.4563 -18.4481 -18.4481 -18.4138 -18.4138 2.4530 2.4530 4.7205 4.7205 4.8598 4.8598 4.8943 4.8943 6.2097 6.2097 6.3138 6.3138 k = 0.3804 0.2196-0.0000 ( 3194 PWs) bands (ev): -37.5977 -37.5977 -37.5929 -37.5929 -18.8403 -18.8403 -18.8214 -18.8214 -18.4735 -18.4735 -18.4580 -18.4580 -18.4484 -18.4484 -18.4144 -18.4144 2.5479 2.5479 4.7390 4.7390 4.7792 4.7792 4.9124 4.9124 6.1704 6.1704 6.3257 6.3257 k = 0.3913 0.2259-0.0000 ( 3194 PWs) bands (ev): -37.5975 -37.5975 -37.5929 -37.5929 -18.8404 -18.8404 -18.8227 -18.8227 -18.4736 -18.4736 -18.4597 -18.4597 -18.4486 -18.4486 -18.4150 -18.4150 2.6439 2.6439 4.6904 4.6904 4.7581 4.7581 4.9325 4.9325 6.1329 6.1329 6.3401 6.3401 k = 0.4022 0.2322-0.0000 ( 3194 PWs) bands (ev): -37.5972 -37.5972 -37.5929 -37.5929 -18.8406 -18.8406 -18.8239 -18.8239 -18.4737 -18.4737 -18.4612 -18.4612 -18.4487 -18.4487 -18.4156 -18.4156 2.7408 2.7408 4.6005 4.6005 4.7759 4.7759 4.9495 4.9495 6.0976 6.0976 6.3560 6.3560 k = 0.4130 0.2385-0.0000 ( 3194 PWs) bands (ev): -37.5970 -37.5970 -37.5928 -37.5928 -18.8406 -18.8406 -18.8250 -18.8250 -18.4737 -18.4737 -18.4626 -18.4626 -18.4488 -18.4488 -18.4162 -18.4162 2.8382 2.8382 4.5093 4.5093 4.7930 4.7930 4.9634 4.9634 6.0647 6.0647 6.3728 6.3728 k = 0.4239 0.2447-0.0000 ( 3194 PWs) bands (ev): -37.5968 -37.5968 -37.5928 -37.5928 -18.8407 -18.8407 -18.8260 -18.8260 -18.4737 -18.4737 -18.4640 -18.4640 -18.4489 -18.4489 -18.4167 -18.4167 2.9359 2.9359 4.4171 4.4171 4.8092 4.8092 4.9747 4.9747 6.0346 6.0346 6.3896 6.3896 k = 0.4348 0.2510-0.0000 ( 3190 PWs) bands (ev): -37.5966 -37.5966 -37.5928 -37.5928 -18.8407 -18.8407 -18.8269 -18.8269 -18.4736 -18.4736 -18.4652 -18.4652 -18.4489 -18.4489 -18.4171 -18.4171 3.0333 3.0333 4.3245 4.3245 4.8241 4.8241 4.9835 4.9835 6.0075 6.0075 6.4056 6.4056 k = 0.4457 0.2573-0.0000 ( 3182 PWs) bands (ev): -37.5965 -37.5965 -37.5928 -37.5928 -18.8407 -18.8407 -18.8277 -18.8277 -18.4735 -18.4735 -18.4663 -18.4663 -18.4489 -18.4489 -18.4175 -18.4175 3.1298 3.1298 4.2322 4.2322 4.8374 4.8374 4.9904 4.9904 5.9838 5.9838 6.4203 6.4203 k = 0.4565 0.2636-0.0000 ( 3188 PWs) bands (ev): -37.5964 -37.5964 -37.5928 -37.5928 -18.8407 -18.8407 -18.8284 -18.8284 -18.4733 -18.4733 -18.4674 -18.4674 -18.4489 -18.4489 -18.4178 -18.4178 3.2240 3.2240 4.1414 4.1414 4.8487 4.8487 4.9955 4.9955 5.9639 5.9639 6.4330 6.4330 k = 0.4674 0.2698-0.0000 ( 3188 PWs) bands (ev): -37.5962 -37.5962 -37.5928 -37.5928 -18.8407 -18.8407 -18.8290 -18.8290 -18.4731 -18.4731 -18.4682 -18.4682 -18.4489 -18.4489 -18.4180 -18.4180 3.3138 3.3138 4.0542 4.0542 4.8579 4.8579 4.9991 4.9991 5.9480 5.9480 6.4434 6.4434 k = 0.4783 0.2761-0.0000 ( 3184 PWs) bands (ev): -37.5962 -37.5962 -37.5928 -37.5928 -18.8407 -18.8407 -18.8293 -18.8293 -18.4729 -18.4729 -18.4689 -18.4689 -18.4489 -18.4489 -18.4182 -18.4182 3.3946 3.3946 3.9753 3.9753 4.8647 4.8647 5.0016 5.0016 5.9365 5.9365 6.4510 6.4510 k = 0.4891 0.2824-0.0000 ( 3190 PWs) bands (ev): -37.5961 -37.5961 -37.5928 -37.5928 -18.8407 -18.8407 -18.8296 -18.8296 -18.4727 -18.4727 -18.4695 -18.4695 -18.4488 -18.4488 -18.4183 -18.4183 3.4564 3.4564 3.9147 3.9147 4.8689 4.8689 5.0030 5.0030 5.9294 5.9294 6.4556 6.4556 k = 0.5000 0.2887-0.0000 ( 3198 PWs) bands (ev): -37.5961 -37.5961 -37.5928 -37.5928 -18.8406 -18.8406 -18.8298 -18.8298 -18.4726 -18.4726 -18.4697 -18.4697 -18.4488 -18.4488 -18.4184 -18.4184 3.4811 3.4811 3.8904 3.8904 4.8702 4.8702 5.0035 5.0035 5.9270 5.9270 6.4572 6.4572 k = 0.5000 0.2887-0.0000 ( 3198 PWs) bands (ev): -37.5961 -37.5961 -37.5928 -37.5928 -18.8406 -18.8406 -18.8298 -18.8298 -18.4726 -18.4726 -18.4697 -18.4697 -18.4488 -18.4488 -18.4184 -18.4184 3.4811 3.4811 3.8904 3.8904 4.8702 4.8702 5.0035 5.0035 5.9270 5.9270 6.4572 6.4572 k = 0.4938 0.2994-0.0000 ( 3194 PWs) bands (ev): -37.5961 -37.5961 -37.5928 -37.5928 -18.8406 -18.8406 -18.8298 -18.8298 -18.4725 -18.4725 -18.4697 -18.4697 -18.4489 -18.4489 -18.4184 -18.4184 3.4825 3.4825 3.8912 3.8912 4.8710 4.8710 5.0035 5.0035 5.9271 5.9271 6.4577 6.4577 k = 0.4877 0.3101-0.0000 ( 3186 PWs) bands (ev): -37.5961 -37.5961 -37.5928 -37.5928 -18.8406 -18.8406 -18.8297 -18.8297 -18.4725 -18.4725 -18.4696 -18.4696 -18.4490 -18.4490 -18.4186 -18.4186 3.4868 3.4868 3.8936 3.8936 4.8733 4.8733 5.0036 5.0036 5.9272 5.9272 6.4590 6.4590 k = 0.4815 0.3208-0.0000 ( 3196 PWs) bands (ev): -37.5961 -37.5961 -37.5928 -37.5928 -18.8407 -18.8407 -18.8298 -18.8298 -18.4724 -18.4724 -18.4696 -18.4696 -18.4492 -18.4492 -18.4188 -18.4188 3.4940 3.4940 3.8977 3.8977 4.8771 4.8771 5.0036 5.0036 5.9275 5.9275 6.4613 6.4613 k = 0.4753 0.3314-0.0000 ( 3192 PWs) bands (ev): -37.5960 -37.5960 -37.5928 -37.5928 -18.8406 -18.8406 -18.8299 -18.8299 -18.4722 -18.4722 -18.4696 -18.4696 -18.4493 -18.4493 -18.4192 -18.4192 3.5039 3.5039 3.9035 3.9035 4.8824 4.8824 5.0037 5.0037 5.9277 5.9277 6.4644 6.4644 k = 0.4691 0.3421-0.0000 ( 3192 PWs) bands (ev): -37.5960 -37.5960 -37.5928 -37.5928 -18.8406 -18.8406 -18.8300 -18.8300 -18.4720 -18.4720 -18.4696 -18.4696 -18.4496 -18.4496 -18.4197 -18.4197 3.5167 3.5167 3.9108 3.9108 4.8892 4.8892 5.0035 5.0035 5.9282 5.9282 6.4683 6.4683 k = 0.4630 0.3528-0.0000 ( 3206 PWs) bands (ev): -37.5959 -37.5959 -37.5928 -37.5928 -18.8406 -18.8406 -18.8302 -18.8302 -18.4718 -18.4718 -18.4697 -18.4697 -18.4499 -18.4499 -18.4203 -18.4203 3.5322 3.5322 3.9196 3.9196 4.8974 4.8974 5.0030 5.0030 5.9287 5.9287 6.4731 6.4731 k = 0.4568 0.3635-0.0000 ( 3210 PWs) bands (ev): -37.5959 -37.5959 -37.5928 -37.5928 -18.8406 -18.8406 -18.8303 -18.8303 -18.4716 -18.4716 -18.4697 -18.4697 -18.4502 -18.4502 -18.4209 -18.4209 3.5504 3.5504 3.9300 3.9300 4.9070 4.9070 5.0020 5.0020 5.9293 5.9293 6.4788 6.4788 k = 0.4506 0.3742-0.0000 ( 3206 PWs) bands (ev): -37.5958 -37.5958 -37.5928 -37.5928 -18.8405 -18.8405 -18.8305 -18.8305 -18.4713 -18.4713 -18.4697 -18.4697 -18.4505 -18.4505 -18.4217 -18.4217 3.5713 3.5713 3.9418 3.9418 4.9181 4.9181 5.0002 5.0002 5.9300 5.9300 6.4852 6.4852 k = 0.4444 0.3849-0.0000 ( 3206 PWs) bands (ev): -37.5957 -37.5957 -37.5928 -37.5928 -18.8405 -18.8405 -18.8307 -18.8307 -18.4710 -18.4710 -18.4697 -18.4697 -18.4508 -18.4508 -18.4225 -18.4225 3.5948 3.5948 3.9551 3.9551 4.9305 4.9305 4.9975 4.9975 5.9309 5.9309 6.4923 6.4923 k = 0.4383 0.3956-0.0000 ( 3204 PWs) bands (ev): -37.5957 -37.5957 -37.5928 -37.5928 -18.8404 -18.8404 -18.8310 -18.8310 -18.4707 -18.4707 -18.4696 -18.4696 -18.4511 -18.4511 -18.4235 -18.4235 3.6207 3.6207 3.9697 3.9697 4.9441 4.9441 4.9934 4.9934 5.9319 5.9319 6.5001 6.5001 k = 0.4321 0.4063-0.0000 ( 3208 PWs) bands (ev): -37.5956 -37.5956 -37.5929 -37.5929 -18.8404 -18.8404 -18.8312 -18.8312 -18.4704 -18.4704 -18.4696 -18.4696 -18.4515 -18.4515 -18.4245 -18.4245 3.6491 3.6491 3.9856 3.9856 4.9589 4.9589 4.9877 4.9877 5.9331 5.9331 6.5041 6.5044 k = 0.4259 0.4170-0.0000 ( 3206 PWs) bands (ev): -37.5955 -37.5955 -37.5929 -37.5929 -18.8403 -18.8403 -18.8315 -18.8315 -18.4702 -18.4702 -18.4695 -18.4695 -18.4518 -18.4518 -18.4255 -18.4255 3.6799 3.6799 4.0028 4.0028 4.9747 4.9747 4.9801 4.9801 5.9344 5.9344 6.4720 6.4720 k = 0.4198 0.4277-0.0000 ( 3202 PWs) bands (ev): -37.5954 -37.5954 -37.5929 -37.5929 -18.8402 -18.8402 -18.8317 -18.8317 -18.4701 -18.4701 -18.4693 -18.4693 -18.4520 -18.4520 -18.4266 -18.4266 3.7128 3.7128 4.0212 4.0212 4.9696 4.9696 4.9920 4.9920 5.9360 5.9360 6.4361 6.4361 k = 0.4136 0.4384-0.0000 ( 3206 PWs) bands (ev): -37.5953 -37.5953 -37.5929 -37.5929 -18.8401 -18.8401 -18.8321 -18.8321 -18.4701 -18.4701 -18.4690 -18.4690 -18.4522 -18.4522 -18.4278 -18.4278 3.7479 3.7479 4.0407 4.0407 4.9565 4.9565 5.0099 5.0099 5.9377 5.9377 6.3988 6.3988 k = 0.4074 0.4491-0.0000 ( 3202 PWs) bands (ev): -37.5951 -37.5951 -37.5929 -37.5929 -18.8400 -18.8400 -18.8324 -18.8324 -18.4701 -18.4701 -18.4688 -18.4688 -18.4522 -18.4522 -18.4290 -18.4290 3.7849 3.7849 4.0613 4.0613 4.9399 4.9399 5.0285 5.0285 5.9398 5.9398 6.3607 6.3607 k = 0.4012 0.4597-0.0000 ( 3198 PWs) bands (ev): -37.5950 -37.5950 -37.5929 -37.5929 -18.8399 -18.8399 -18.8328 -18.8328 -18.4701 -18.4701 -18.4686 -18.4686 -18.4522 -18.4522 -18.4302 -18.4302 3.8239 3.8239 4.0829 4.0829 4.9195 4.9195 5.0478 5.0478 5.9421 5.9421 6.3220 6.3220 k = 0.3951 0.4704-0.0000 ( 3198 PWs) bands (ev): -37.5949 -37.5949 -37.5930 -37.5930 -18.8398 -18.8398 -18.8331 -18.8331 -18.4701 -18.4701 -18.4684 -18.4684 -18.4521 -18.4521 -18.4315 -18.4315 3.8645 3.8645 4.1056 4.1056 4.8947 4.8947 5.0675 5.0675 5.9447 5.9447 6.2832 6.2832 k = 0.3889 0.4811-0.0000 ( 3194 PWs) bands (ev): -37.5948 -37.5948 -37.5930 -37.5930 -18.8396 -18.8396 -18.8335 -18.8335 -18.4701 -18.4701 -18.4684 -18.4684 -18.4518 -18.4518 -18.4327 -18.4327 3.9068 3.9068 4.1291 4.1291 4.8652 4.8652 5.0874 5.0874 5.9477 5.9477 6.2446 6.2446 k = 0.3827 0.4918-0.0000 ( 3190 PWs) bands (ev): -37.5946 -37.5946 -37.5931 -37.5931 -18.8395 -18.8395 -18.8338 -18.8338 -18.4701 -18.4701 -18.4683 -18.4683 -18.4515 -18.4515 -18.4340 -18.4340 3.9505 3.9505 4.1536 4.1536 4.8306 4.8306 5.1072 5.1072 5.9510 5.9510 6.2068 6.2068 k = 0.3765 0.5025-0.0000 ( 3198 PWs) bands (ev): -37.5945 -37.5945 -37.5931 -37.5931 -18.8393 -18.8393 -18.8343 -18.8343 -18.4702 -18.4702 -18.4684 -18.4684 -18.4510 -18.4510 -18.4353 -18.4353 3.9954 3.9954 4.1789 4.1789 4.7906 4.7906 5.1265 5.1265 5.9548 5.9548 6.1701 6.1701 k = 0.3704 0.5132-0.0000 ( 3198 PWs) bands (ev): -37.5944 -37.5944 -37.5932 -37.5932 -18.8391 -18.8391 -18.8347 -18.8347 -18.4703 -18.4703 -18.4684 -18.4684 -18.4504 -18.4504 -18.4366 -18.4366 4.0415 4.0415 4.2050 4.2050 4.7450 4.7450 5.1450 5.1450 5.9590 5.9590 6.1351 6.1351 k = 0.3642 0.5239-0.0000 ( 3198 PWs) bands (ev): -37.5943 -37.5943 -37.5932 -37.5932 -18.8389 -18.8389 -18.8351 -18.8351 -18.4703 -18.4703 -18.4684 -18.4684 -18.4497 -18.4497 -18.4379 -18.4379 4.0885 4.0885 4.2318 4.2318 4.6937 4.6937 5.1622 5.1622 5.9638 5.9638 6.1024 6.1024 k = 0.3580 0.5346-0.0000 ( 3194 PWs) bands (ev): -37.5941 -37.5941 -37.5933 -37.5933 -18.8386 -18.8386 -18.8355 -18.8355 -18.4704 -18.4704 -18.4685 -18.4685 -18.4489 -18.4489 -18.4392 -18.4392 4.1362 4.1362 4.2593 4.2593 4.6369 4.6369 5.1776 5.1776 5.9691 5.9691 6.0726 6.0726 k = 0.3519 0.5453-0.0000 ( 3192 PWs) bands (ev): -37.5940 -37.5940 -37.5934 -37.5934 -18.8383 -18.8383 -18.8360 -18.8360 -18.4705 -18.4705 -18.4685 -18.4685 -18.4480 -18.4480 -18.4404 -18.4404 4.1845 4.1845 4.2873 4.2873 4.5748 4.5748 5.1905 5.1905 5.9749 5.9749 6.0465 6.0465 k = 0.3457 0.5560-0.0000 ( 3192 PWs) bands (ev): -37.5939 -37.5939 -37.5935 -37.5935 -18.8379 -18.8379 -18.8364 -18.8364 -18.4705 -18.4705 -18.4686 -18.4686 -18.4472 -18.4472 -18.4414 -18.4414 4.2331 4.2331 4.3151 4.3151 4.5083 4.5083 5.2004 5.2004 5.9814 5.9814 6.0248 6.0248 k = 0.3395 0.5667-0.0000 ( 3192 PWs) bands (ev): -37.5938 -37.5938 -37.5936 -37.5936 -18.8376 -18.8376 -18.8368 -18.8368 -18.4706 -18.4706 -18.4686 -18.4686 -18.4465 -18.4465 -18.4423 -18.4423 4.2818 4.2818 4.3398 4.3398 4.4408 4.4408 5.2067 5.2067 5.9885 5.9885 6.0081 6.0081 k = 0.3333 0.5774-0.0000 ( 3192 PWs) bands (ev): -37.5937 -37.5937 -37.5937 -37.5937 -18.8372 -18.8372 -18.8372 -18.8372 -18.4706 -18.4706 -18.4686 -18.4686 -18.4461 -18.4461 -18.4427 -18.4427 4.3255 4.3255 4.3367 4.3367 4.4021 4.4021 5.2089 5.2089 5.9948 5.9948 5.9985 5.9985 k = 0.3333 0.5774-0.0000 ( 3192 PWs) bands (ev): -37.5937 -37.5937 -37.5937 -37.5937 -18.8372 -18.8372 -18.8372 -18.8372 -18.4706 -18.4706 -18.4686 -18.4686 -18.4461 -18.4461 -18.4427 -18.4427 4.3255 4.3255 4.3367 4.3367 4.4021 4.4021 5.2089 5.2089 5.9948 5.9948 5.9985 5.9985 k = 0.3270 0.5665-0.0000 ( 3192 PWs) bands (ev): -37.5938 -37.5938 -37.5936 -37.5936 -18.8376 -18.8376 -18.8368 -18.8368 -18.4706 -18.4706 -18.4686 -18.4686 -18.4465 -18.4465 -18.4423 -18.4423 4.2602 4.2602 4.3808 4.3808 4.4214 4.4214 5.2066 5.2066 5.9911 5.9911 6.0058 6.0058 k = 0.3208 0.5556-0.0000 ( 3190 PWs) bands (ev): -37.5939 -37.5939 -37.5934 -37.5934 -18.8380 -18.8380 -18.8363 -18.8363 -18.4705 -18.4705 -18.4686 -18.4686 -18.4472 -18.4472 -18.4414 -18.4414 4.1751 4.1751 4.4296 4.4296 4.4523 4.4523 5.1995 5.1995 5.9921 5.9921 6.0155 6.0155 k = 0.3145 0.5447-0.0000 ( 3192 PWs) bands (ev): -37.5941 -37.5941 -37.5933 -37.5933 -18.8384 -18.8384 -18.8358 -18.8358 -18.4704 -18.4704 -18.4685 -18.4685 -18.4481 -18.4481 -18.4403 -18.4403 4.0846 4.0846 4.4773 4.4773 4.4862 4.4862 5.1878 5.1878 5.9992 5.9992 6.0261 6.0261 k = 0.3082 0.5338-0.0000 ( 3192 PWs) bands (ev): -37.5942 -37.5942 -37.5932 -37.5932 -18.8387 -18.8387 -18.8353 -18.8353 -18.4702 -18.4702 -18.4685 -18.4685 -18.4489 -18.4489 -18.4391 -18.4391 3.9906 3.9906 4.5188 4.5188 4.5270 4.5270 5.1719 5.1719 6.0121 6.0121 6.0378 6.0378 k = 0.3019 0.5229-0.0000 ( 3194 PWs) bands (ev): -37.5944 -37.5944 -37.5932 -37.5932 -18.8391 -18.8391 -18.8346 -18.8346 -18.4699 -18.4699 -18.4685 -18.4685 -18.4497 -18.4497 -18.4378 -18.4378 3.8939 3.8939 4.5553 4.5553 4.5727 4.5727 5.1524 5.1524 6.0302 6.0302 6.0504 6.0504 k = 0.2956 0.5120-0.0000 ( 3194 PWs) bands (ev): -37.5945 -37.5945 -37.5931 -37.5931 -18.8393 -18.8393 -18.8340 -18.8340 -18.4696 -18.4696 -18.4684 -18.4684 -18.4505 -18.4505 -18.4365 -18.4365 3.7948 3.7948 4.5923 4.5923 4.6176 4.6176 5.1297 5.1297 6.0529 6.0529 6.0642 6.0642 k = 0.2893 0.5011-0.0000 ( 3206 PWs) bands (ev): -37.5947 -37.5947 -37.5930 -37.5930 -18.8396 -18.8396 -18.8333 -18.8333 -18.4692 -18.4692 -18.4684 -18.4684 -18.4512 -18.4512 -18.4352 -18.4352 3.6941 3.6941 4.6303 4.6303 4.6609 4.6609 5.1046 5.1046 6.0774 6.0774 6.0813 6.0813 k = 0.2830 0.4902-0.0000 ( 3198 PWs) bands (ev): -37.5949 -37.5949 -37.5930 -37.5930 -18.8399 -18.8399 -18.8325 -18.8325 -18.4687 -18.4687 -18.4683 -18.4683 -18.4517 -18.4517 -18.4338 -18.4338 3.5920 3.5920 4.6693 4.6693 4.7022 4.7022 5.0777 5.0777 6.0943 6.0943 6.1104 6.1104 k = 0.2767 0.4793-0.0000 ( 3200 PWs) bands (ev): -37.5951 -37.5951 -37.5929 -37.5929 -18.8401 -18.8401 -18.8316 -18.8316 -18.4684 -18.4684 -18.4681 -18.4681 -18.4521 -18.4521 -18.4324 -18.4324 3.4891 3.4891 4.7092 4.7092 4.7412 4.7412 5.0495 5.0495 6.1115 6.1115 6.1433 6.1433 k = 0.2704 0.4684-0.0000 ( 3204 PWs) bands (ev): -37.5954 -37.5954 -37.5929 -37.5929 -18.8403 -18.8403 -18.8308 -18.8308 -18.4684 -18.4684 -18.4674 -18.4674 -18.4525 -18.4525 -18.4311 -18.4311 3.3855 3.3855 4.7501 4.7501 4.7775 4.7775 5.0203 5.0203 6.1297 6.1297 6.1785 6.1785 k = 0.2642 0.4575-0.0000 ( 3206 PWs) bands (ev): -37.5956 -37.5956 -37.5928 -37.5928 -18.8404 -18.8404 -18.8298 -18.8298 -18.4685 -18.4685 -18.4666 -18.4666 -18.4527 -18.4527 -18.4297 -18.4297 3.2817 3.2817 4.7920 4.7920 4.8108 4.8108 4.9907 4.9907 6.1491 6.1491 6.2157 6.2157 k = 0.2579 0.4466-0.0000 ( 3210 PWs) bands (ev): -37.5958 -37.5958 -37.5928 -37.5928 -18.8405 -18.8405 -18.8288 -18.8288 -18.4685 -18.4685 -18.4658 -18.4658 -18.4527 -18.4527 -18.4283 -18.4283 3.1779 3.1779 4.8338 4.8338 4.8414 4.8414 4.9609 4.9609 6.1696 6.1696 6.2543 6.2543 k = 0.2516 0.4357-0.0000 ( 3208 PWs) bands (ev): -37.5961 -37.5961 -37.5928 -37.5928 -18.8405 -18.8405 -18.8277 -18.8277 -18.4686 -18.4686 -18.4648 -18.4648 -18.4526 -18.4526 -18.4270 -18.4270 3.0744 3.0744 4.8641 4.8641 4.8802 4.8802 4.9312 4.9312 6.1914 6.1914 6.2939 6.2939 k = 0.2453 0.4248-0.0000 ( 3208 PWs) bands (ev): -37.5963 -37.5963 -37.5928 -37.5928 -18.8405 -18.8405 -18.8266 -18.8266 -18.4687 -18.4687 -18.4638 -18.4638 -18.4524 -18.4524 -18.4256 -18.4256 2.9715 2.9715 4.8841 4.8841 4.9019 4.9019 4.9255 4.9255 6.2145 6.2145 6.3026 6.3026 k = 0.2390 0.4139-0.0000 ( 3204 PWs) bands (ev): -37.5966 -37.5966 -37.5928 -37.5928 -18.8405 -18.8405 -18.8254 -18.8254 -18.4689 -18.4689 -18.4626 -18.4626 -18.4521 -18.4521 -18.4243 -18.4243 2.8693 2.8693 4.8716 4.8716 4.9004 4.9004 4.9713 4.9713 6.2386 6.2386 6.2687 6.2687 k = 0.2327 0.4031-0.0000 ( 3204 PWs) bands (ev): -37.5969 -37.5969 -37.5928 -37.5928 -18.8404 -18.8404 -18.8241 -18.8241 -18.4691 -18.4691 -18.4614 -18.4614 -18.4516 -18.4516 -18.4229 -18.4229 2.7681 2.7681 4.8434 4.8434 4.9086 4.9086 5.0184 5.0184 6.2370 6.2370 6.2654 6.2654 k = 0.2264 0.3922-0.0000 ( 3200 PWs) bands (ev): -37.5972 -37.5972 -37.5929 -37.5929 -18.8403 -18.8403 -18.8228 -18.8228 -18.4692 -18.4692 -18.4601 -18.4601 -18.4510 -18.4510 -18.4216 -18.4216 2.6679 2.6679 4.8156 4.8156 4.9103 4.9103 5.0666 5.0666 6.2117 6.2117 6.2919 6.2919 k = 0.2201 0.3813-0.0000 ( 3198 PWs) bands (ev): -37.5975 -37.5975 -37.5929 -37.5929 -18.8402 -18.8402 -18.8215 -18.8215 -18.4694 -18.4694 -18.4588 -18.4588 -18.4503 -18.4503 -18.4203 -18.4203 2.5691 2.5691 4.7885 4.7885 4.9047 4.9047 5.1157 5.1157 6.1920 6.1920 6.3199 6.3199 k = 0.2138 0.3704-0.0000 ( 3202 PWs) bands (ev): -37.5978 -37.5978 -37.5929 -37.5929 -18.8400 -18.8400 -18.8201 -18.8201 -18.4696 -18.4696 -18.4574 -18.4574 -18.4495 -18.4495 -18.4190 -18.4190 2.4717 2.4717 4.7623 4.7623 4.8918 4.8918 5.1659 5.1659 6.1786 6.1786 6.3492 6.3492 k = 0.2075 0.3595-0.0000 ( 3206 PWs) bands (ev): -37.5981 -37.5981 -37.5930 -37.5930 -18.8398 -18.8398 -18.8187 -18.8187 -18.4698 -18.4698 -18.4560 -18.4560 -18.4485 -18.4485 -18.4178 -18.4178 2.3760 2.3760 4.7369 4.7369 4.8714 4.8714 5.2170 5.2170 6.1719 6.1719 6.3797 6.3797 k = 0.2013 0.3486-0.0000 ( 3218 PWs) bands (ev): -37.5984 -37.5984 -37.5931 -37.5931 -18.8396 -18.8396 -18.8172 -18.8172 -18.4701 -18.4701 -18.4546 -18.4546 -18.4474 -18.4474 -18.4166 -18.4166 2.2819 2.2819 4.7125 4.7125 4.8440 4.8440 5.2690 5.2690 6.1720 6.1720 6.4113 6.4113 k = 0.1950 0.3377-0.0000 ( 3212 PWs) bands (ev): -37.5987 -37.5987 -37.5931 -37.5931 -18.8393 -18.8393 -18.8157 -18.8157 -18.4702 -18.4702 -18.4531 -18.4531 -18.4462 -18.4462 -18.4154 -18.4154 2.1897 2.1897 4.6890 4.6890 4.8101 4.8101 5.3219 5.3219 6.1787 6.1787 6.4442 6.4442 k = 0.1887 0.3268-0.0000 ( 3204 PWs) bands (ev): -37.5991 -37.5991 -37.5932 -37.5932 -18.8390 -18.8390 -18.8142 -18.8142 -18.4704 -18.4704 -18.4516 -18.4516 -18.4448 -18.4448 -18.4142 -18.4142 2.0995 2.0995 4.6665 4.6665 4.7705 4.7705 5.3757 5.3757 6.1914 6.1914 6.4781 6.4781 k = 0.1824 0.3159-0.0000 ( 3200 PWs) bands (ev): -37.5994 -37.5994 -37.5933 -37.5933 -18.8387 -18.8387 -18.8126 -18.8126 -18.4705 -18.4705 -18.4501 -18.4501 -18.4434 -18.4434 -18.4131 -18.4131 2.0113 2.0113 4.6449 4.6449 4.7261 4.7261 5.4301 5.4301 6.2095 6.2095 6.5131 6.5131 k = 0.1761 0.3050-0.0000 ( 3200 PWs) bands (ev): -37.5997 -37.5997 -37.5934 -37.5934 -18.8383 -18.8383 -18.8110 -18.8110 -18.4707 -18.4707 -18.4486 -18.4486 -18.4418 -18.4418 -18.4120 -18.4120 1.9252 1.9252 4.6242 4.6242 4.6779 4.6779 5.4853 5.4853 6.2323 6.2323 6.5491 6.5491 k = 0.1698 0.2941-0.0000 ( 3200 PWs) bands (ev): -37.6001 -37.6001 -37.5935 -37.5935 -18.8380 -18.8380 -18.8094 -18.8094 -18.4708 -18.4708 -18.4471 -18.4471 -18.4401 -18.4401 -18.4109 -18.4109 1.8415 1.8415 4.6040 4.6040 4.6270 4.6270 5.5411 5.5411 6.2593 6.2593 6.5860 6.5860 k = 0.1635 0.2832-0.0000 ( 3200 PWs) bands (ev): -37.6004 -37.6004 -37.5936 -37.5936 -18.8376 -18.8376 -18.8078 -18.8078 -18.4709 -18.4709 -18.4456 -18.4456 -18.4384 -18.4384 -18.4099 -18.4099 1.7600 1.7600 4.5703 4.5703 4.5883 4.5883 5.5973 5.5973 6.2897 6.2897 6.6238 6.6238 k = 0.1572 0.2723-0.0000 ( 3200 PWs) bands (ev): -37.6007 -37.6007 -37.5937 -37.5937 -18.8372 -18.8372 -18.8062 -18.8062 -18.4710 -18.4710 -18.4441 -18.4441 -18.4365 -18.4365 -18.4089 -18.4089 1.6810 1.6810 4.5159 4.5159 4.5697 4.5697 5.6540 5.6540 6.3231 6.3231 6.6623 6.6624 k = 0.1509 0.2614-0.0000 ( 3202 PWs) bands (ev): -37.6011 -37.6011 -37.5938 -37.5938 -18.8368 -18.8368 -18.8047 -18.8047 -18.4711 -18.4711 -18.4426 -18.4426 -18.4346 -18.4346 -18.4080 -18.4080 1.6045 1.6045 4.4597 4.4597 4.5529 4.5529 5.7111 5.7111 6.3588 6.3588 6.7016 6.7016 k = 0.1447 0.2505-0.0000 ( 3198 PWs) bands (ev): -37.6014 -37.6014 -37.5939 -37.5939 -18.8364 -18.8364 -18.8031 -18.8031 -18.4711 -18.4711 -18.4412 -18.4412 -18.4327 -18.4327 -18.4071 -18.4071 1.5306 1.5306 4.4029 4.4029 4.5373 4.5373 5.7683 5.7683 6.3964 6.3964 6.7414 6.7414 k = 0.1384 0.2397-0.0000 ( 3198 PWs) bands (ev): -37.6017 -37.6017 -37.5940 -37.5940 -18.8360 -18.8360 -18.8015 -18.8015 -18.4712 -18.4712 -18.4397 -18.4397 -18.4307 -18.4307 -18.4062 -18.4062 1.4593 1.4593 4.3462 4.3462 4.5225 4.5225 5.8257 5.8257 6.4356 6.4356 6.7817 6.7817 k = 0.1321 0.2288-0.0000 ( 3194 PWs) bands (ev): -37.6020 -37.6020 -37.5941 -37.5941 -18.8356 -18.8356 -18.8000 -18.8000 -18.4712 -18.4712 -18.4383 -18.4383 -18.4287 -18.4287 -18.4053 -18.4053 1.3907 1.3907 4.2899 4.2899 4.5088 4.5088 5.8830 5.8830 6.4759 6.4759 6.8224 6.8224 k = 0.1258 0.2179-0.0000 ( 3202 PWs) bands (ev): -37.6024 -37.6024 -37.5943 -37.5943 -18.8353 -18.8353 -18.7985 -18.7985 -18.4713 -18.4713 -18.4368 -18.4368 -18.4267 -18.4267 -18.4045 -18.4045 1.3249 1.3249 4.2345 4.2345 4.4958 4.4958 5.9401 5.9401 6.5169 6.5169 6.8633 6.8633 k = 0.1195 0.2070-0.0000 ( 3206 PWs) bands (ev): -37.6027 -37.6027 -37.5944 -37.5944 -18.8349 -18.8349 -18.7970 -18.7970 -18.4714 -18.4714 -18.4354 -18.4354 -18.4248 -18.4248 -18.4037 -18.4037 1.2619 1.2619 4.1803 4.1803 4.4838 4.4838 5.9968 5.9968 6.5584 6.5584 6.9043 6.9043 k = 0.1132 0.1961-0.0000 ( 3200 PWs) bands (ev): -37.6030 -37.6030 -37.5945 -37.5945 -18.8345 -18.8345 -18.7956 -18.7956 -18.4714 -18.4714 -18.4340 -18.4340 -18.4228 -18.4228 -18.4030 -18.4030 1.2018 1.2018 4.1276 4.1276 4.4726 4.4726 6.0532 6.0532 6.6000 6.6000 6.9453 6.9453 k = 0.1069 0.1852-0.0000 ( 3202 PWs) bands (ev): -37.6033 -37.6033 -37.5946 -37.5946 -18.8342 -18.8342 -18.7942 -18.7942 -18.4714 -18.4714 -18.4326 -18.4326 -18.4209 -18.4209 -18.4023 -18.4023 1.1447 1.1447 4.0767 4.0767 4.4622 4.4622 6.1088 6.1088 6.6414 6.6414 6.9861 6.9861 k = 0.1006 0.1743-0.0000 ( 3206 PWs) bands (ev): -37.6035 -37.6035 -37.5948 -37.5948 -18.8338 -18.8338 -18.7929 -18.7929 -18.4714 -18.4714 -18.4312 -18.4312 -18.4190 -18.4190 -18.4016 -18.4016 1.0906 1.0906 4.0276 4.0276 4.4526 4.4526 6.1637 6.1637 6.6822 6.6822 7.0265 7.0265 k = 0.0943 0.1634-0.0000 ( 3204 PWs) bands (ev): -37.6038 -37.6038 -37.5949 -37.5949 -18.8335 -18.8335 -18.7916 -18.7916 -18.4714 -18.4714 -18.4299 -18.4299 -18.4171 -18.4171 -18.4010 -18.4010 1.0395 1.0395 3.9808 3.9808 4.4437 4.4437 6.2175 6.2175 6.7222 6.7222 7.0671 7.0682 k = 0.0881 0.1525-0.0000 ( 3200 PWs) bands (ev): -37.6041 -37.6041 -37.5950 -37.5950 -18.8332 -18.8332 -18.7904 -18.7904 -18.4714 -18.4714 -18.4286 -18.4286 -18.4154 -18.4154 -18.4004 -18.4004 0.9914 0.9914 3.9362 3.9362 4.4356 4.4356 6.2701 6.2701 6.7609 6.7609 7.0561 7.0562 k = 0.0818 0.1416-0.0000 ( 3194 PWs) bands (ev): -37.6043 -37.6043 -37.5951 -37.5951 -18.8329 -18.8329 -18.7892 -18.7892 -18.4714 -18.4714 -18.4274 -18.4274 -18.4137 -18.4137 -18.3998 -18.3998 0.9465 0.9465 3.8941 3.8941 4.4282 4.4282 6.3214 6.3214 6.7977 6.7977 7.0247 7.0248 k = 0.0755 0.1307-0.0000 ( 3191 PWs) bands (ev): -37.6045 -37.6045 -37.5952 -37.5952 -18.8326 -18.8326 -18.7881 -18.7881 -18.4714 -18.4714 -18.4262 -18.4262 -18.4121 -18.4121 -18.3992 -18.3992 0.9048 0.9048 3.8547 3.8547 4.4214 4.4214 6.3711 6.3711 6.8318 6.8318 6.9967 6.9971 k = 0.0692 0.1198-0.0000 ( 3199 PWs) bands (ev): -37.6047 -37.6047 -37.5953 -37.5953 -18.8323 -18.8323 -18.7871 -18.7871 -18.4714 -18.4714 -18.4251 -18.4251 -18.4106 -18.4106 -18.3987 -18.3987 0.8663 0.8663 3.8180 3.8180 4.4152 4.4152 6.4191 6.4191 6.8610 6.8610 6.9741 6.9742 k = 0.0629 0.1089-0.0000 ( 3201 PWs) bands (ev): -37.6049 -37.6049 -37.5954 -37.5954 -18.8321 -18.8321 -18.7862 -18.7862 -18.4714 -18.4714 -18.4241 -18.4241 -18.4093 -18.4093 -18.3983 -18.3983 0.8310 0.8310 3.7841 3.7841 4.4097 4.4097 6.4653 6.4653 6.8799 6.8800 6.9622 6.9622 k = 0.0566 0.0980-0.0000 ( 3195 PWs) bands (ev): -37.6051 -37.6051 -37.5955 -37.5955 -18.8319 -18.8319 -18.7853 -18.7853 -18.4714 -18.4714 -18.4231 -18.4231 -18.4080 -18.4080 -18.3978 -18.3978 0.7990 0.7990 3.7532 3.7532 4.4048 4.4048 6.5094 6.5094 6.8814 6.8814 6.9679 6.9684 k = 0.0503 0.0871-0.0000 ( 3191 PWs) bands (ev): -37.6053 -37.6053 -37.5955 -37.5955 -18.8317 -18.8317 -18.7845 -18.7845 -18.4713 -18.4713 -18.4222 -18.4222 -18.4068 -18.4068 -18.3974 -18.3974 0.7702 0.7702 3.7254 3.7254 4.4005 4.4005 6.5515 6.5515 6.8704 6.8704 6.9820 6.9853 k = 0.0440 0.0763-0.0000 ( 3197 PWs) bands (ev): -37.6054 -37.6054 -37.5956 -37.5956 -18.8315 -18.8315 -18.7838 -18.7838 -18.4713 -18.4713 -18.4214 -18.4214 -18.4059 -18.4059 -18.3971 -18.3971 0.7448 0.7448 3.7006 3.7006 4.3967 4.3967 6.5913 6.5913 6.8560 6.8560 6.9610 6.9613 k = 0.0377 0.0654-0.0000 ( 3211 PWs) bands (ev): -37.6056 -37.6056 -37.5957 -37.5957 -18.8314 -18.8314 -18.7833 -18.7833 -18.4714 -18.4714 -18.4207 -18.4207 -18.4051 -18.4051 -18.3968 -18.3968 0.7228 0.7228 3.6790 3.6790 4.3935 4.3935 6.6289 6.6289 6.8419 6.8419 6.9415 6.9415 k = 0.0314 0.0545-0.0000 ( 3217 PWs) bands (ev): -37.6057 -37.6057 -37.5957 -37.5957 -18.8313 -18.8313 -18.7828 -18.7828 -18.4713 -18.4713 -18.4201 -18.4201 -18.4044 -18.4044 -18.3965 -18.3965 0.7041 0.7041 3.6607 3.6607 4.3908 4.3908 6.6642 6.6642 6.8293 6.8293 6.9217 6.9218 k = 0.0252 0.0436-0.0000 ( 3223 PWs) bands (ev): -37.6058 -37.6058 -37.5958 -37.5958 -18.8312 -18.8312 -18.7824 -18.7824 -18.4713 -18.4713 -18.4196 -18.4196 -18.4038 -18.4038 -18.3963 -18.3963 0.6887 0.6887 3.6456 3.6456 4.3886 4.3886 6.6972 6.6972 6.8188 6.8188 6.9015 6.9015 k = 0.0189 0.0327-0.0000 ( 3219 PWs) bands (ev): -37.6059 -37.6059 -37.5958 -37.5958 -18.8311 -18.8311 -18.7821 -18.7821 -18.4713 -18.4713 -18.4192 -18.4192 -18.4034 -18.4034 -18.3961 -18.3961 0.6768 0.6768 3.6339 3.6339 4.3869 4.3869 6.7280 6.7280 6.8105 6.8105 6.8808 6.8808 k = 0.0126 0.0218-0.0000 ( 3215 PWs) bands (ev): -37.6059 -37.6059 -37.5958 -37.5958 -18.8310 -18.8310 -18.7819 -18.7819 -18.4713 -18.4713 -18.4189 -18.4189 -18.4030 -18.4030 -18.3959 -18.3959 0.6683 0.6683 3.6254 3.6254 4.3857 4.3857 6.7565 6.7565 6.8047 6.8047 6.8595 6.8595 k = 0.0063 0.0109-0.0000 ( 3195 PWs) bands (ev): -37.6059 -37.6059 -37.5958 -37.5958 -18.8309 -18.8309 -18.7817 -18.7817 -18.4712 -18.4712 -18.4187 -18.4187 -18.4028 -18.4028 -18.3958 -18.3958 0.6632 0.6632 3.6204 3.6204 4.3849 4.3849 6.7816 6.7816 6.8021 6.8021 6.8380 6.8380 k = 0.0000 0.0000 0.0000 ( 3201 PWs) bands (ev): -37.6059 -37.6059 -37.5958 -37.5958 -18.8309 -18.8309 -18.7817 -18.7817 -18.4712 -18.4712 -18.4186 -18.4186 -18.4027 -18.4027 -18.3958 -18.3958 0.6615 0.6615 3.6187 3.6187 4.3847 4.3847 6.7935 6.7935 6.8058 6.8058 6.8225 6.8225 k = 0.0000 0.0000 0.0000 ( 3201 PWs) bands (ev): -37.6059 -37.6059 -37.5958 -37.5958 -18.8309 -18.8309 -18.7817 -18.7817 -18.4712 -18.4712 -18.4186 -18.4186 -18.4027 -18.4027 -18.3958 -18.3958 0.6615 0.6615 3.6187 3.6187 4.3847 4.3847 6.7935 6.7935 6.8058 6.8058 6.8225 6.8225 k = 0.0000 0.0000 0.0123 ( 3195 PWs) bands (ev): -37.6059 -37.6059 -37.5958 -37.5958 -18.8308 -18.8308 -18.7817 -18.7817 -18.4712 -18.4712 -18.4186 -18.4186 -18.4027 -18.4027 -18.3958 -18.3958 0.6631 0.6631 3.6062 3.6062 4.3962 4.3962 6.7929 6.7929 6.8052 6.8052 6.8210 6.8210 k = 0.0000 0.0000 0.0246 ( 3195 PWs) bands (ev): -37.6059 -37.6059 -37.5959 -37.5959 -18.8307 -18.8307 -18.7818 -18.7818 -18.4710 -18.4710 -18.4185 -18.4185 -18.4028 -18.4028 -18.3961 -18.3961 0.6680 0.6680 3.5707 3.5707 4.4285 4.4285 6.7911 6.7911 6.8033 6.8033 6.8164 6.8164 k = 0.0000 0.0000 0.0369 ( 3207 PWs) bands (ev): -37.6059 -37.6059 -37.5959 -37.5959 -18.8304 -18.8304 -18.7821 -18.7821 -18.4706 -18.4706 -18.4185 -18.4185 -18.4029 -18.4029 -18.3965 -18.3965 0.6762 0.6762 3.5171 3.5171 4.4770 4.4770 6.7881 6.7881 6.8001 6.8001 6.8087 6.8087 k = 0.0000 0.0000 0.0492 ( 3213 PWs) bands (ev): -37.6058 -37.6058 -37.5960 -37.5960 -18.8301 -18.8301 -18.7824 -18.7824 -18.4702 -18.4702 -18.4184 -18.4184 -18.4031 -18.4031 -18.3971 -18.3971 0.6876 0.6876 3.4504 3.4504 4.5365 4.5365 6.7842 6.7842 6.7955 6.7956 6.7984 6.7984 k = 0.0000 0.0000 0.0615 ( 3201 PWs) bands (ev): -37.6057 -37.6057 -37.5961 -37.5961 -18.8296 -18.8296 -18.7827 -18.7827 -18.4696 -18.4696 -18.4182 -18.4182 -18.4031 -18.4031 -18.3977 -18.3977 0.7023 0.7023 3.3746 3.3746 4.6032 4.6032 6.7796 6.7796 6.7838 6.7838 6.7915 6.7915 k = 0.0000 0.0000 0.0738 ( 3201 PWs) bands (ev): -37.6056 -37.6056 -37.5962 -37.5962 -18.8290 -18.8290 -18.7832 -18.7832 -18.4688 -18.4688 -18.4181 -18.4181 -18.4033 -18.4033 -18.3986 -18.3986 0.7203 0.7203 3.2927 3.2927 4.6742 4.6742 6.7670 6.7670 6.7744 6.7744 6.7860 6.7860 k = 0.0000 0.0000 0.0862 ( 3195 PWs) bands (ev): -37.6054 -37.6054 -37.5963 -37.5963 -18.8283 -18.8283 -18.7837 -18.7837 -18.4680 -18.4680 -18.4179 -18.4179 -18.4035 -18.4035 -18.3996 -18.3996 0.7414 0.7414 3.2067 3.2067 4.7477 4.7477 6.7475 6.7475 6.7689 6.7689 6.7803 6.7803 k = 0.0000 0.0000 0.0985 ( 3201 PWs) bands (ev): -37.6053 -37.6053 -37.5965 -37.5965 -18.8276 -18.8276 -18.7844 -18.7844 -18.4670 -18.4670 -18.4176 -18.4176 -18.4037 -18.4037 -18.4007 -18.4007 0.7658 0.7658 3.1177 3.1177 4.8224 4.8224 6.7248 6.7248 6.7633 6.7634 6.7744 6.7744 k = 0.0000 0.0000 0.1108 ( 3189 PWs) bands (ev): -37.6051 -37.6051 -37.5966 -37.5966 -18.8267 -18.8267 -18.7851 -18.7851 -18.4659 -18.4659 -18.4173 -18.4173 -18.4040 -18.4040 -18.4020 -18.4020 0.7933 0.7933 3.0269 3.0269 4.8976 4.8976 6.6994 6.6994 6.7579 6.7579 6.7688 6.7688 k = 0.0000 0.0000 0.1231 ( 3207 PWs) bands (ev): -37.6050 -37.6050 -37.5968 -37.5968 -18.8258 -18.8258 -18.7859 -18.7859 -18.4647 -18.4647 -18.4172 -18.4172 -18.4043 -18.4043 -18.4034 -18.4034 0.8240 0.8240 2.9349 2.9349 4.9727 4.9727 6.6712 6.6712 6.7526 6.7526 6.7632 6.7632 k = 0.0000 0.0000 0.1354 ( 3207 PWs) bands (ev): -37.6048 -37.6048 -37.5970 -37.5970 -18.8248 -18.8248 -18.7868 -18.7868 -18.4633 -18.4633 -18.4169 -18.4169 -18.4050 -18.4050 -18.4046 -18.4046 0.8579 0.8579 2.8423 2.8423 5.0474 5.0474 6.6403 6.6403 6.7479 6.7479 6.7583 6.7583 k = 0.0000 0.0000 0.1477 ( 3207 PWs) bands (ev): -37.6046 -37.6046 -37.5972 -37.5972 -18.8237 -18.8237 -18.7877 -18.7877 -18.4619 -18.4619 -18.4166 -18.4166 -18.4067 -18.4067 -18.4049 -18.4049 0.8948 0.8948 2.7495 2.7495 5.1213 5.1213 6.6069 6.6069 6.7438 6.7438 6.7540 6.7540 k = 0.0000 0.0000 0.1600 ( 3218 PWs) bands (ev): -37.6043 -37.6043 -37.5975 -37.5975 -18.8226 -18.8226 -18.7888 -18.7888 -18.4603 -18.4603 -18.4162 -18.4162 -18.4085 -18.4085 -18.4053 -18.4053 0.9348 0.9348 2.6569 2.6569 5.1943 5.1943 6.5710 6.5710 6.7404 6.7404 6.7505 6.7505 k = 0.0000 0.0000 0.1723 ( 3218 PWs) bands (ev): -37.6041 -37.6041 -37.5977 -37.5977 -18.8213 -18.8213 -18.7899 -18.7899 -18.4586 -18.4586 -18.4158 -18.4158 -18.4104 -18.4104 -18.4057 -18.4057 0.9778 0.9778 2.5647 2.5647 5.2664 5.2664 6.5327 6.5327 6.7379 6.7379 6.7478 6.7478 k = 0.0000 0.0000 0.1846 ( 3212 PWs) bands (ev): -37.6039 -37.6039 -37.5979 -37.5979 -18.8200 -18.8200 -18.7910 -18.7910 -18.4568 -18.4568 -18.4154 -18.4154 -18.4124 -18.4124 -18.4061 -18.4061 1.0238 1.0238 2.4733 2.4733 5.3374 5.3374 6.4921 6.4921 6.7363 6.7363 6.7461 6.7461 k = 0.0000 0.0000 0.1969 ( 3212 PWs) bands (ev): -37.6036 -37.6036 -37.5982 -37.5982 -18.8186 -18.8186 -18.7922 -18.7922 -18.4549 -18.4549 -18.4150 -18.4150 -18.4144 -18.4144 -18.4065 -18.4065 1.0728 1.0728 2.3827 2.3827 5.4072 5.4072 6.4494 6.4494 6.7357 6.7357 6.7454 6.7454 k = 0.0000 0.0000 0.2092 ( 3212 PWs) bands (ev): -37.6033 -37.6033 -37.5985 -37.5985 -18.8172 -18.8172 -18.7935 -18.7935 -18.4530 -18.4530 -18.4166 -18.4166 -18.4146 -18.4146 -18.4069 -18.4069 1.1246 1.1246 2.2933 2.2933 5.4760 5.4760 6.4046 6.4046 6.7361 6.7361 6.7457 6.7458 k = 0.0000 0.0000 0.2215 ( 3212 PWs) bands (ev): -37.6030 -37.6030 -37.5987 -37.5987 -18.8158 -18.8158 -18.7948 -18.7948 -18.4509 -18.4509 -18.4188 -18.4188 -18.4141 -18.4141 -18.4074 -18.4074 1.1793 1.1793 2.2052 2.2052 5.5435 5.5435 6.3579 6.3579 6.7377 6.7377 6.7472 6.7472 k = 0.0000 0.0000 0.2338 ( 3206 PWs) bands (ev): -37.6027 -37.6027 -37.5990 -37.5990 -18.8143 -18.8143 -18.7962 -18.7962 -18.4488 -18.4488 -18.4210 -18.4210 -18.4137 -18.4137 -18.4078 -18.4078 1.2368 1.2368 2.1185 2.1185 5.6099 5.6099 6.3093 6.3093 6.7403 6.7403 6.7498 6.7498 k = 0.0000 0.0000 0.2462 ( 3212 PWs) bands (ev): -37.6024 -37.6024 -37.5993 -37.5993 -18.8128 -18.8128 -18.7976 -18.7976 -18.4467 -18.4467 -18.4233 -18.4233 -18.4133 -18.4133 -18.4083 -18.4083 1.2971 1.2971 2.0335 2.0335 5.6752 5.6752 6.2589 6.2589 6.7440 6.7441 6.7535 6.7535 k = 0.0000 0.0000 0.2585 ( 3200 PWs) bands (ev): -37.6021 -37.6021 -37.5996 -37.5996 -18.8113 -18.8113 -18.7990 -18.7990 -18.4444 -18.4444 -18.4255 -18.4255 -18.4128 -18.4128 -18.4088 -18.4088 1.3600 1.3600 1.9502 1.9502 5.7393 5.7393 6.2069 6.2069 6.7490 6.7490 6.7585 6.7585 k = 0.0000 0.0000 0.2708 ( 3188 PWs) bands (ev): -37.6018 -37.6018 -37.5999 -37.5999 -18.8097 -18.8097 -18.8004 -18.8004 -18.4421 -18.4421 -18.4279 -18.4279 -18.4123 -18.4123 -18.4092 -18.4092 1.4255 1.4255 1.8688 1.8688 5.8022 5.8022 6.1533 6.1533 6.7551 6.7551 6.7646 6.7646 k = 0.0000 0.0000 0.2831 ( 3194 PWs) bands (ev): -37.6015 -37.6015 -37.6002 -37.6002 -18.8081 -18.8081 -18.8020 -18.8020 -18.4398 -18.4398 -18.4303 -18.4303 -18.4118 -18.4118 -18.4098 -18.4098 1.4935 1.4935 1.7894 1.7894 5.8640 5.8640 6.0981 6.0981 6.7623 6.7623 6.7718 6.7718 k = 0.0000 0.0000 0.2954 ( 3194 PWs) bands (ev): -37.6012 -37.6012 -37.6006 -37.6006 -18.8066 -18.8066 -18.8035 -18.8035 -18.4374 -18.4374 -18.4327 -18.4327 -18.4113 -18.4113 -18.4103 -18.4103 1.5640 1.5640 1.7120 1.7120 5.9244 5.9244 6.0416 6.0416 6.7705 6.7706 6.7801 6.7801 k = 0.0000 0.0000 0.3077 ( 3194 PWs) bands (ev): -37.6009 -37.6009 -37.6009 -37.6009 -18.8050 -18.8050 -18.8050 -18.8050 -18.4351 -18.4351 -18.4351 -18.4351 -18.4108 -18.4108 -18.4108 -18.4108 1.6369 1.6369 1.6369 1.6369 5.9837 5.9837 5.9837 5.9837 6.7799 6.7799 6.7799 6.7892 k = 0.0000 0.0000 0.3077 ( 3194 PWs) bands (ev): -37.6009 -37.6009 -37.6009 -37.6009 -18.8050 -18.8050 -18.8050 -18.8050 -18.4351 -18.4351 -18.4351 -18.4351 -18.4108 -18.4108 -18.4108 -18.4108 1.6369 1.6369 1.6369 1.6369 5.9837 5.9837 5.9837 5.9837 6.7799 6.7799 6.7799 6.7799 k = 0.0109 0.0063 0.3077 ( 3194 PWs) bands (ev): -37.6009 -37.6009 -37.6009 -37.6009 -18.8051 -18.8051 -18.8051 -18.8051 -18.4351 -18.4351 -18.4351 -18.4351 -18.4108 -18.4108 -18.4108 -18.4108 1.6384 1.6384 1.6384 1.6384 5.9836 5.9836 5.9836 5.9836 6.7793 6.7793 6.7793 6.7797 k = 0.0217 0.0126 0.3077 ( 3188 PWs) bands (ev): -37.6008 -37.6008 -37.6008 -37.6008 -18.8051 -18.8051 -18.8051 -18.8051 -18.4352 -18.4352 -18.4352 -18.4352 -18.4109 -18.4109 -18.4109 -18.4109 1.6432 1.6432 1.6432 1.6432 5.9834 5.9834 5.9834 5.9834 6.7761 6.7761 6.7761 6.7903 k = 0.0326 0.0188 0.3077 ( 3180 PWs) bands (ev): -37.6008 -37.6008 -37.6008 -37.6008 -18.8053 -18.8053 -18.8053 -18.8053 -18.4353 -18.4353 -18.4353 -18.4353 -18.4111 -18.4111 -18.4111 -18.4111 1.6511 1.6511 1.6511 1.6511 5.9831 5.9831 5.9831 5.9831 6.7686 6.7686 6.7686 6.7687 k = 0.0435 0.0251 0.3077 ( 3176 PWs) bands (ev): -37.6007 -37.6007 -37.6007 -37.6007 -18.8055 -18.8055 -18.8055 -18.8055 -18.4355 -18.4355 -18.4355 -18.4355 -18.4114 -18.4114 -18.4114 -18.4114 1.6622 1.6622 1.6622 1.6622 5.9825 5.9825 5.9825 5.9825 6.7573 6.7573 6.7573 6.7575 k = 0.0543 0.0314 0.3077 ( 3180 PWs) bands (ev): -37.6007 -37.6007 -37.6007 -37.6007 -18.8058 -18.8058 -18.8058 -18.8058 -18.4358 -18.4358 -18.4358 -18.4358 -18.4118 -18.4118 -18.4118 -18.4118 1.6763 1.6763 1.6763 1.6763 5.9818 5.9818 5.9818 5.9818 6.7427 6.7427 6.7427 6.7427 k = 0.0652 0.0377 0.3077 ( 3184 PWs) bands (ev): -37.6006 -37.6006 -37.6006 -37.6006 -18.8061 -18.8061 -18.8061 -18.8061 -18.4361 -18.4361 -18.4361 -18.4361 -18.4122 -18.4122 -18.4122 -18.4122 1.6937 1.6937 1.6937 1.6937 5.9807 5.9807 5.9807 5.9807 6.7249 6.7249 6.7249 6.7249 k = 0.0761 0.0439 0.3077 ( 3182 PWs) bands (ev): -37.6005 -37.6005 -37.6005 -37.6005 -18.8066 -18.8066 -18.8066 -18.8066 -18.4365 -18.4365 -18.4365 -18.4365 -18.4127 -18.4127 -18.4127 -18.4127 1.7141 1.7141 1.7141 1.7141 5.9794 5.9794 5.9794 5.9794 6.7043 6.7043 6.7043 6.7044 k = 0.0870 0.0502 0.3077 ( 3178 PWs) bands (ev): -37.6004 -37.6004 -37.6004 -37.6004 -18.8070 -18.8070 -18.8070 -18.8070 -18.4369 -18.4369 -18.4369 -18.4369 -18.4133 -18.4133 -18.4133 -18.4133 1.7375 1.7375 1.7375 1.7375 5.9776 5.9776 5.9776 5.9776 6.6811 6.6811 6.6811 6.6811 k = 0.0978 0.0565 0.3077 ( 3178 PWs) bands (ev): -37.6003 -37.6003 -37.6003 -37.6003 -18.8076 -18.8076 -18.8076 -18.8076 -18.4374 -18.4374 -18.4374 -18.4374 -18.4139 -18.4139 -18.4139 -18.4139 1.7641 1.7641 1.7641 1.7641 5.9753 5.9753 5.9753 5.9753 6.6554 6.6554 6.6554 6.6554 k = 0.1087 0.0628 0.3077 ( 3174 PWs) bands (ev): -37.6001 -37.6001 -37.6001 -37.6001 -18.8081 -18.8081 -18.8081 -18.8081 -18.4380 -18.4380 -18.4380 -18.4380 -18.4146 -18.4146 -18.4146 -18.4146 1.7936 1.7936 1.7936 1.7936 5.9724 5.9724 5.9724 5.9724 6.6277 6.6277 6.6277 6.6277 k = 0.1196 0.0690 0.3077 ( 3174 PWs) bands (ev): -37.6000 -37.6000 -37.6000 -37.6000 -18.8088 -18.8088 -18.8088 -18.8088 -18.4387 -18.4387 -18.4387 -18.4387 -18.4153 -18.4153 -18.4153 -18.4153 1.8261 1.8261 1.8261 1.8261 5.9687 5.9687 5.9687 5.9687 6.5980 6.5980 6.5980 6.5980 k = 0.1304 0.0753 0.3077 ( 3190 PWs) bands (ev): -37.5999 -37.5999 -37.5999 -37.5999 -18.8095 -18.8095 -18.8095 -18.8095 -18.4395 -18.4395 -18.4395 -18.4395 -18.4160 -18.4160 -18.4160 -18.4160 1.8615 1.8615 1.8615 1.8615 5.9639 5.9639 5.9639 5.9639 6.5669 6.5669 6.5669 6.5669 k = 0.1413 0.0816 0.3077 ( 3182 PWs) bands (ev): -37.5997 -37.5997 -37.5997 -37.5997 -18.8102 -18.8102 -18.8102 -18.8102 -18.4403 -18.4403 -18.4403 -18.4403 -18.4167 -18.4167 -18.4167 -18.4167 1.8998 1.8998 1.8998 1.8998 5.9581 5.9581 5.9581 5.9581 6.5347 6.5347 6.5347 6.5347 k = 0.1522 0.0879 0.3077 ( 3186 PWs) bands (ev): -37.5995 -37.5995 -37.5995 -37.5995 -18.8111 -18.8111 -18.8111 -18.8111 -18.4413 -18.4413 -18.4413 -18.4413 -18.4174 -18.4174 -18.4174 -18.4174 1.9409 1.9409 1.9409 1.9409 5.9508 5.9508 5.9508 5.9508 6.5017 6.5017 6.5017 6.5017 k = 0.1630 0.0941 0.3077 ( 3184 PWs) bands (ev): -37.5993 -37.5993 -37.5993 -37.5993 -18.8119 -18.8119 -18.8119 -18.8119 -18.4423 -18.4423 -18.4423 -18.4423 -18.4181 -18.4181 -18.4181 -18.4181 1.9849 1.9849 1.9849 1.9849 5.9417 5.9417 5.9417 5.9417 6.4685 6.4685 6.4685 6.4685 k = 0.1739 0.1004 0.3077 ( 3182 PWs) bands (ev): -37.5991 -37.5991 -37.5991 -37.5991 -18.8128 -18.8128 -18.8128 -18.8128 -18.4434 -18.4434 -18.4434 -18.4434 -18.4188 -18.4188 -18.4188 -18.4188 2.0315 2.0315 2.0315 2.0315 5.9305 5.9305 5.9305 5.9305 6.4355 6.4355 6.4355 6.4355 k = 0.1848 0.1067 0.3077 ( 3184 PWs) bands (ev): -37.5989 -37.5989 -37.5989 -37.5989 -18.8137 -18.8137 -18.8137 -18.8137 -18.4446 -18.4446 -18.4446 -18.4446 -18.4195 -18.4195 -18.4195 -18.4195 2.0808 2.0808 2.0808 2.0808 5.9169 5.9169 5.9169 5.9169 6.4032 6.4032 6.4033 6.4033 k = 0.1957 0.1130 0.3077 ( 3180 PWs) bands (ev): -37.5987 -37.5987 -37.5987 -37.5987 -18.8146 -18.8146 -18.8146 -18.8146 -18.4458 -18.4458 -18.4458 -18.4458 -18.4201 -18.4201 -18.4201 -18.4201 2.1327 2.1327 2.1327 2.1327 5.9004 5.9004 5.9004 5.9004 6.3722 6.3722 6.3722 6.3722 k = 0.2065 0.1192 0.3077 ( 3188 PWs) bands (ev): -37.5985 -37.5985 -37.5985 -37.5985 -18.8156 -18.8156 -18.8156 -18.8156 -18.4471 -18.4471 -18.4471 -18.4471 -18.4207 -18.4207 -18.4207 -18.4207 2.1870 2.1870 2.1870 2.1870 5.8807 5.8807 5.8807 5.8807 6.3428 6.3428 6.3428 6.3428 k = 0.2174 0.1255 0.3077 ( 3192 PWs) bands (ev): -37.5983 -37.5983 -37.5983 -37.5983 -18.8167 -18.8167 -18.8167 -18.8167 -18.4485 -18.4485 -18.4485 -18.4485 -18.4213 -18.4213 -18.4213 -18.4213 2.2438 2.2438 2.2438 2.2438 5.8575 5.8575 5.8575 5.8575 6.3155 6.3155 6.3155 6.3155 k = 0.2283 0.1318 0.3077 ( 3192 PWs) bands (ev): -37.5981 -37.5981 -37.5981 -37.5981 -18.8177 -18.8177 -18.8177 -18.8177 -18.4500 -18.4500 -18.4500 -18.4500 -18.4218 -18.4218 -18.4218 -18.4218 2.3030 2.3030 2.3030 2.3030 5.8306 5.8306 5.8306 5.8306 6.2905 6.2905 6.2905 6.2905 k = 0.2391 0.1381 0.3077 ( 3200 PWs) bands (ev): -37.5979 -37.5979 -37.5979 -37.5979 -18.8188 -18.8188 -18.8188 -18.8188 -18.4515 -18.4515 -18.4515 -18.4515 -18.4224 -18.4224 -18.4224 -18.4224 2.3644 2.3644 2.3644 2.3644 5.8000 5.8000 5.8000 5.8000 6.2679 6.2679 6.2679 6.2679 k = 0.2500 0.1443 0.3077 ( 3200 PWs) bands (ev): -37.5977 -37.5977 -37.5977 -37.5977 -18.8198 -18.8198 -18.8198 -18.8198 -18.4530 -18.4530 -18.4530 -18.4530 -18.4228 -18.4228 -18.4228 -18.4228 2.4279 2.4279 2.4279 2.4279 5.7657 5.7657 5.7657 5.7657 6.2476 6.2476 6.2476 6.2476 k = 0.2609 0.1506 0.3077 ( 3188 PWs) bands (ev): -37.5975 -37.5975 -37.5975 -37.5975 -18.8209 -18.8209 -18.8209 -18.8209 -18.4544 -18.4544 -18.4544 -18.4544 -18.4232 -18.4232 -18.4232 -18.4232 2.4936 2.4936 2.4936 2.4936 5.7282 5.7282 5.7282 5.7282 6.2294 6.2294 6.2294 6.2294 k = 0.2717 0.1569 0.3077 ( 3184 PWs) bands (ev): -37.5972 -37.5972 -37.5972 -37.5972 -18.8220 -18.8220 -18.8220 -18.8220 -18.4560 -18.4560 -18.4560 -18.4560 -18.4236 -18.4236 -18.4236 -18.4236 2.5611 2.5611 2.5611 2.5611 5.6875 5.6875 5.6875 5.6875 6.2131 6.2131 6.2131 6.2131 k = 0.2826 0.1632 0.3077 ( 3196 PWs) bands (ev): -37.5970 -37.5970 -37.5970 -37.5970 -18.8231 -18.8231 -18.8231 -18.8231 -18.4575 -18.4575 -18.4575 -18.4575 -18.4240 -18.4240 -18.4240 -18.4240 2.6304 2.6304 2.6304 2.6304 5.6440 5.6440 5.6440 5.6440 6.1982 6.1982 6.1982 6.1982 k = 0.2935 0.1694 0.3077 ( 3200 PWs) bands (ev): -37.5968 -37.5968 -37.5968 -37.5968 -18.8241 -18.8241 -18.8241 -18.8241 -18.4591 -18.4591 -18.4591 -18.4591 -18.4244 -18.4244 -18.4244 -18.4244 2.7015 2.7015 2.7015 2.7015 5.5980 5.5980 5.5980 5.5980 6.1846 6.1846 6.1846 6.1846 k = 0.3043 0.1757 0.3077 ( 3200 PWs) bands (ev): -37.5966 -37.5966 -37.5966 -37.5966 -18.8252 -18.8252 -18.8252 -18.8252 -18.4606 -18.4606 -18.4606 -18.4606 -18.4247 -18.4247 -18.4247 -18.4247 2.7740 2.7740 2.7740 2.7740 5.5499 5.5499 5.5499 5.5499 6.1720 6.1720 6.1720 6.1720 k = 0.3152 0.1820 0.3077 ( 3206 PWs) bands (ev): -37.5964 -37.5964 -37.5964 -37.5964 -18.8263 -18.8263 -18.8263 -18.8263 -18.4621 -18.4621 -18.4621 -18.4621 -18.4250 -18.4250 -18.4250 -18.4250 2.8480 2.8480 2.8480 2.8480 5.4999 5.4999 5.4999 5.4999 6.1601 6.1601 6.1601 6.1601 k = 0.3261 0.1883 0.3077 ( 3206 PWs) bands (ev): -37.5962 -37.5962 -37.5962 -37.5962 -18.8273 -18.8273 -18.8273 -18.8273 -18.4636 -18.4636 -18.4636 -18.4636 -18.4253 -18.4253 -18.4253 -18.4253 2.9232 2.9232 2.9232 2.9232 5.4482 5.4482 5.4482 5.4482 6.1487 6.1487 6.1487 6.1487 k = 0.3370 0.1945 0.3077 ( 3210 PWs) bands (ev): -37.5960 -37.5960 -37.5960 -37.5960 -18.8283 -18.8283 -18.8283 -18.8283 -18.4650 -18.4650 -18.4650 -18.4650 -18.4255 -18.4255 -18.4255 -18.4255 2.9994 2.9994 2.9994 2.9994 5.3949 5.3949 5.3949 5.3949 6.1377 6.1377 6.1377 6.1377 k = 0.3478 0.2008 0.3077 ( 3210 PWs) bands (ev): -37.5958 -37.5958 -37.5958 -37.5958 -18.8292 -18.8292 -18.8292 -18.8292 -18.4663 -18.4663 -18.4663 -18.4663 -18.4258 -18.4258 -18.4258 -18.4258 3.0765 3.0765 3.0765 3.0765 5.3403 5.3403 5.3403 5.3403 6.1271 6.1271 6.1271 6.1271 k = 0.3587 0.2071 0.3077 ( 3210 PWs) bands (ev): -37.5957 -37.5957 -37.5957 -37.5957 -18.8301 -18.8301 -18.8301 -18.8301 -18.4676 -18.4676 -18.4676 -18.4676 -18.4260 -18.4260 -18.4260 -18.4260 3.1542 3.1542 3.1542 3.1542 5.2843 5.2843 5.2843 5.2843 6.1168 6.1168 6.1168 6.1168 k = 0.3696 0.2134 0.3077 ( 3210 PWs) bands (ev): -37.5955 -37.5955 -37.5955 -37.5955 -18.8310 -18.8310 -18.8310 -18.8310 -18.4688 -18.4688 -18.4688 -18.4688 -18.4262 -18.4262 -18.4262 -18.4262 3.2322 3.2322 3.2322 3.2322 5.2273 5.2273 5.2273 5.2273 6.1067 6.1067 6.1067 6.1067 k = 0.3804 0.2196 0.3077 ( 3210 PWs) bands (ev): -37.5953 -37.5953 -37.5953 -37.5953 -18.8318 -18.8318 -18.8318 -18.8318 -18.4700 -18.4700 -18.4700 -18.4700 -18.4263 -18.4263 -18.4263 -18.4263 3.3104 3.3104 3.3104 3.3104 5.1693 5.1693 5.1693 5.1693 6.0970 6.0970 6.0970 6.0970 k = 0.3913 0.2259 0.3077 ( 3214 PWs) bands (ev): -37.5952 -37.5952 -37.5952 -37.5952 -18.8326 -18.8326 -18.8326 -18.8326 -18.4710 -18.4710 -18.4710 -18.4710 -18.4265 -18.4265 -18.4265 -18.4265 3.3882 3.3882 3.3882 3.3882 5.1106 5.1106 5.1106 5.1106 6.0876 6.0876 6.0876 6.0876 k = 0.4022 0.2322 0.3077 ( 3218 PWs) bands (ev): -37.5951 -37.5951 -37.5951 -37.5951 -18.8333 -18.8333 -18.8333 -18.8333 -18.4720 -18.4720 -18.4720 -18.4720 -18.4267 -18.4267 -18.4267 -18.4267 3.4654 3.4654 3.4654 3.4654 5.0513 5.0513 5.0513 5.0513 6.0787 6.0787 6.0787 6.0787 k = 0.4130 0.2385 0.3077 ( 3226 PWs) bands (ev): -37.5950 -37.5950 -37.5950 -37.5950 -18.8340 -18.8340 -18.8340 -18.8340 -18.4729 -18.4729 -18.4729 -18.4729 -18.4268 -18.4268 -18.4268 -18.4268 3.5413 3.5413 3.5413 3.5413 4.9918 4.9918 4.9918 4.9918 6.0703 6.0703 6.0703 6.0703 k = 0.4239 0.2447 0.3077 ( 3216 PWs) bands (ev): -37.5948 -37.5948 -37.5948 -37.5948 -18.8345 -18.8345 -18.8345 -18.8345 -18.4737 -18.4737 -18.4737 -18.4737 -18.4269 -18.4269 -18.4269 -18.4269 3.6155 3.6155 3.6155 3.6155 4.9328 4.9328 4.9328 4.9328 6.0626 6.0626 6.0626 6.0626 k = 0.4348 0.2510 0.3077 ( 3218 PWs) bands (ev): -37.5948 -37.5948 -37.5948 -37.5948 -18.8351 -18.8351 -18.8351 -18.8351 -18.4744 -18.4744 -18.4744 -18.4744 -18.4270 -18.4270 -18.4270 -18.4270 3.6868 3.6868 3.6868 3.6868 4.8748 4.8748 4.8748 4.8748 6.0556 6.0556 6.0556 6.0556 k = 0.4457 0.2573 0.3077 ( 3222 PWs) bands (ev): -37.5947 -37.5947 -37.5947 -37.5947 -18.8355 -18.8355 -18.8355 -18.8355 -18.4750 -18.4750 -18.4750 -18.4750 -18.4271 -18.4271 -18.4271 -18.4271 3.7542 3.7542 3.7542 3.7542 4.8189 4.8189 4.8189 4.8189 6.0495 6.0495 6.0495 6.0495 k = 0.4565 0.2636 0.3077 ( 3226 PWs) bands (ev): -37.5946 -37.5946 -37.5946 -37.5946 -18.8359 -18.8359 -18.8359 -18.8359 -18.4755 -18.4755 -18.4755 -18.4755 -18.4271 -18.4271 -18.4271 -18.4271 3.8160 3.8160 3.8160 3.8160 4.7668 4.7668 4.7668 4.7668 6.0444 6.0444 6.0444 6.0444 k = 0.4674 0.2698 0.3077 ( 3226 PWs) bands (ev): -37.5946 -37.5946 -37.5946 -37.5946 -18.8362 -18.8362 -18.8362 -18.8362 -18.4759 -18.4759 -18.4759 -18.4759 -18.4272 -18.4272 -18.4272 -18.4272 3.8698 3.8698 3.8698 3.8698 4.7206 4.7206 4.7206 4.7206 6.0403 6.0403 6.0403 6.0403 k = 0.4783 0.2761 0.3077 ( 3226 PWs) bands (ev): -37.5945 -37.5945 -37.5945 -37.5945 -18.8364 -18.8364 -18.8364 -18.8364 -18.4761 -18.4761 -18.4761 -18.4761 -18.4272 -18.4272 -18.4272 -18.4272 3.9124 3.9124 3.9124 3.9124 4.6834 4.6834 4.6834 4.6834 6.0373 6.0373 6.0373 6.0373 k = 0.4891 0.2824 0.3077 ( 3228 PWs) bands (ev): -37.5945 -37.5945 -37.5945 -37.5945 -18.8365 -18.8365 -18.8365 -18.8365 -18.4763 -18.4763 -18.4763 -18.4763 -18.4273 -18.4273 -18.4273 -18.4273 3.9402 3.9402 3.9402 3.9402 4.6589 4.6589 4.6589 4.6589 6.0355 6.0355 6.0355 6.0355 k = 0.5000 0.2887 0.3077 ( 3236 PWs) bands (ev): -37.5945 -37.5945 -37.5945 -37.5945 -18.8366 -18.8366 -18.8366 -18.8366 -18.4764 -18.4764 -18.4764 -18.4764 -18.4273 -18.4273 -18.4273 -18.4273 3.9500 3.9500 3.9500 3.9500 4.6502 4.6502 4.6502 4.6502 6.0349 6.0349 6.0349 6.0349 k = 0.5000 0.2887 0.3077 ( 3236 PWs) bands (ev): -37.5945 -37.5945 -37.5945 -37.5945 -18.8366 -18.8366 -18.8366 -18.8366 -18.4764 -18.4764 -18.4764 -18.4764 -18.4273 -18.4273 -18.4273 -18.4273 3.9500 3.9500 3.9500 3.9500 4.6502 4.6502 4.6502 4.6502 6.0349 6.0349 6.0349 6.0349 k = 0.4938 0.2994 0.3077 ( 3236 PWs) bands (ev): -37.5945 -37.5945 -37.5945 -37.5945 -18.8366 -18.8366 -18.8365 -18.8365 -18.4768 -18.4768 -18.4760 -18.4760 -18.4277 -18.4277 -18.4269 -18.4269 3.9514 3.9514 3.9516 3.9516 4.6504 4.6504 4.6508 4.6508 6.0334 6.0334 6.0339 6.0339 k = 0.4877 0.3101 0.3077 ( 3226 PWs) bands (ev): -37.5945 -37.5945 -37.5945 -37.5945 -18.8367 -18.8367 -18.8364 -18.8364 -18.4773 -18.4773 -18.4755 -18.4755 -18.4281 -18.4281 -18.4266 -18.4266 3.9560 3.9560 3.9563 3.9563 4.6512 4.6512 4.6520 4.6520 6.0295 6.0295 6.0304 6.0304 k = 0.4815 0.3208 0.3077 ( 3230 PWs) bands (ev): -37.5945 -37.5945 -37.5945 -37.5945 -18.8368 -18.8368 -18.8364 -18.8364 -18.4777 -18.4777 -18.4750 -18.4750 -18.4287 -18.4287 -18.4264 -18.4264 3.9635 3.9635 3.9641 3.9641 4.6527 4.6527 4.6538 4.6538 6.0231 6.0231 6.0244 6.0244 k = 0.4753 0.3314 0.3077 ( 3230 PWs) bands (ev): -37.5945 -37.5945 -37.5945 -37.5945 -18.8369 -18.8369 -18.8364 -18.8364 -18.4782 -18.4782 -18.4746 -18.4746 -18.4293 -18.4293 -18.4262 -18.4262 3.9742 3.9742 3.9749 3.9749 4.6549 4.6549 4.6564 4.6564 6.0141 6.0141 6.0159 6.0159 k = 0.4691 0.3421 0.3077 ( 3218 PWs) bands (ev): -37.5944 -37.5944 -37.5944 -37.5944 -18.8369 -18.8369 -18.8363 -18.8363 -18.4786 -18.4786 -18.4741 -18.4741 -18.4299 -18.4299 -18.4260 -18.4260 3.9878 3.9878 3.9887 3.9887 4.6578 4.6578 4.6596 4.6596 6.0026 6.0026 6.0047 6.0047 k = 0.4630 0.3528 0.3077 ( 3210 PWs) bands (ev): -37.5944 -37.5944 -37.5944 -37.5944 -18.8370 -18.8370 -18.8363 -18.8363 -18.4790 -18.4790 -18.4737 -18.4737 -18.4305 -18.4305 -18.4259 -18.4259 4.0044 4.0044 4.0055 4.0055 4.6614 4.6614 4.6636 4.6636 5.9883 5.9883 5.9907 5.9907 k = 0.4568 0.3635 0.3077 ( 3210 PWs) bands (ev): -37.5944 -37.5944 -37.5944 -37.5944 -18.8371 -18.8371 -18.8363 -18.8363 -18.4794 -18.4794 -18.4732 -18.4732 -18.4313 -18.4313 -18.4259 -18.4259 4.0240 4.0240 4.0252 4.0252 4.6656 4.6656 4.6681 4.6681 5.9711 5.9711 5.9739 5.9739 k = 0.4506 0.3742 0.3077 ( 3206 PWs) bands (ev): -37.5943 -37.5943 -37.5943 -37.5943 -18.8373 -18.8373 -18.8363 -18.8363 -18.4798 -18.4798 -18.4728 -18.4728 -18.4320 -18.4320 -18.4259 -18.4259 4.0464 4.0464 4.0479 4.0479 4.6705 4.6705 4.6734 4.6734 5.9511 5.9511 5.9540 5.9540 k = 0.4444 0.3849 0.3077 ( 3206 PWs) bands (ev): -37.5943 -37.5943 -37.5943 -37.5943 -18.8374 -18.8374 -18.8364 -18.8364 -18.4803 -18.4803 -18.4723 -18.4723 -18.4328 -18.4328 -18.4259 -18.4259 4.0716 4.0716 4.0733 4.0733 4.6761 4.6761 4.6793 4.6793 5.9279 5.9279 5.9311 5.9311 k = 0.4383 0.3956 0.3077 ( 3204 PWs) bands (ev): -37.5943 -37.5943 -37.5943 -37.5943 -18.8375 -18.8375 -18.8364 -18.8364 -18.4807 -18.4807 -18.4719 -18.4719 -18.4336 -18.4336 -18.4260 -18.4260 4.0996 4.0996 4.1015 4.1015 4.6824 4.6824 4.6859 4.6859 5.9016 5.9016 5.9048 5.9048 k = 0.4321 0.4063 0.3077 ( 3200 PWs) bands (ev): -37.5942 -37.5942 -37.5942 -37.5942 -18.8377 -18.8377 -18.8364 -18.8364 -18.4811 -18.4811 -18.4715 -18.4715 -18.4345 -18.4345 -18.4261 -18.4261 4.1302 4.1302 4.1323 4.1323 4.6893 4.6893 4.6932 4.6932 5.8719 5.8719 5.8752 5.8752 k = 0.4259 0.4170 0.3077 ( 3200 PWs) bands (ev): -37.5942 -37.5942 -37.5942 -37.5942 -18.8378 -18.8378 -18.8365 -18.8365 -18.4815 -18.4815 -18.4711 -18.4711 -18.4354 -18.4354 -18.4262 -18.4262 4.1633 4.1633 4.1657 4.1657 4.6970 4.6970 4.7012 4.7012 5.8388 5.8388 5.8422 5.8422 k = 0.4198 0.4277 0.3077 ( 3220 PWs) bands (ev): -37.5941 -37.5941 -37.5941 -37.5941 -18.8380 -18.8380 -18.8366 -18.8366 -18.4820 -18.4820 -18.4707 -18.4707 -18.4363 -18.4363 -18.4264 -18.4264 4.1989 4.1989 4.2015 4.2015 4.7053 4.7053 4.7099 4.7099 5.8022 5.8022 5.8055 5.8055 k = 0.4136 0.4384 0.3077 ( 3220 PWs) bands (ev): -37.5941 -37.5941 -37.5941 -37.5941 -18.8382 -18.8382 -18.8367 -18.8367 -18.4824 -18.4824 -18.4703 -18.4703 -18.4372 -18.4372 -18.4266 -18.4266 4.2367 4.2367 4.2397 4.2397 4.7144 4.7144 4.7193 4.7193 5.7622 5.7622 5.7654 5.7654 k = 0.4074 0.4491 0.3077 ( 3224 PWs) bands (ev): -37.5941 -37.5941 -37.5941 -37.5941 -18.8384 -18.8384 -18.8368 -18.8368 -18.4828 -18.4828 -18.4700 -18.4700 -18.4380 -18.4380 -18.4268 -18.4268 4.2768 4.2768 4.2801 4.2801 4.7243 4.7243 4.7295 4.7295 5.7187 5.7187 5.7217 5.7217 k = 0.4012 0.4597 0.3077 ( 3224 PWs) bands (ev): -37.5940 -37.5940 -37.5940 -37.5940 -18.8385 -18.8385 -18.8369 -18.8369 -18.4832 -18.4832 -18.4696 -18.4696 -18.4388 -18.4388 -18.4270 -18.4270 4.3188 4.3188 4.3224 4.3224 4.7349 4.7349 4.7405 4.7405 5.6718 5.6718 5.6746 5.6746 k = 0.3951 0.4704 0.3077 ( 3220 PWs) bands (ev): -37.5940 -37.5940 -37.5940 -37.5940 -18.8387 -18.8387 -18.8369 -18.8369 -18.4836 -18.4836 -18.4693 -18.4693 -18.4396 -18.4396 -18.4271 -18.4271 4.3625 4.3625 4.3666 4.3666 4.7465 4.7465 4.7525 4.7525 5.6216 5.6216 5.6242 5.6242 k = 0.3889 0.4811 0.3077 ( 3216 PWs) bands (ev): -37.5939 -37.5939 -37.5939 -37.5939 -18.8388 -18.8388 -18.8370 -18.8370 -18.4839 -18.4839 -18.4690 -18.4690 -18.4403 -18.4403 -18.4272 -18.4272 4.4078 4.4078 4.4123 4.4123 4.7590 4.7590 4.7654 4.7654 5.5683 5.5683 5.5706 5.5706 k = 0.3827 0.4918 0.3077 ( 3200 PWs) bands (ev): -37.5939 -37.5939 -37.5939 -37.5939 -18.8389 -18.8389 -18.8371 -18.8371 -18.4842 -18.4842 -18.4687 -18.4687 -18.4410 -18.4410 -18.4274 -18.4274 4.4542 4.4542 4.4592 4.4592 4.7727 4.7727 4.7795 4.7795 5.5120 5.5120 5.5140 5.5140 k = 0.3765 0.5025 0.3077 ( 3196 PWs) bands (ev): -37.5938 -37.5938 -37.5938 -37.5938 -18.8390 -18.8390 -18.8371 -18.8371 -18.4845 -18.4845 -18.4685 -18.4685 -18.4416 -18.4416 -18.4275 -18.4275 4.5013 4.5013 4.5069 4.5069 4.7877 4.7877 4.7949 4.7949 5.4529 5.4529 5.4547 5.4547 k = 0.3704 0.5132 0.3077 ( 3196 PWs) bands (ev): -37.5938 -37.5938 -37.5938 -37.5938 -18.8392 -18.8392 -18.8372 -18.8372 -18.4848 -18.4848 -18.4683 -18.4683 -18.4422 -18.4422 -18.4276 -18.4276 4.5485 4.5485 4.5548 4.5548 4.8042 4.8042 4.8120 4.8120 5.3916 5.3916 5.3930 5.3930 k = 0.3642 0.5239 0.3077 ( 3198 PWs) bands (ev): -37.5937 -37.5937 -37.5937 -37.5937 -18.8393 -18.8393 -18.8373 -18.8373 -18.4850 -18.4850 -18.4681 -18.4681 -18.4426 -18.4426 -18.4277 -18.4277 4.5949 4.5949 4.6019 4.6019 4.8228 4.8228 4.8312 4.8312 5.3283 5.3283 5.3294 5.3294 k = 0.3580 0.5346 0.3077 ( 3200 PWs) bands (ev): -37.5937 -37.5937 -37.5937 -37.5937 -18.8394 -18.8394 -18.8374 -18.8374 -18.4852 -18.4852 -18.4680 -18.4680 -18.4430 -18.4430 -18.4279 -18.4279 4.6392 4.6392 4.6471 4.6471 4.8440 4.8440 4.8530 4.8530 5.2640 5.2640 5.2648 5.2648 k = 0.3519 0.5453 0.3077 ( 3200 PWs) bands (ev): -37.5937 -37.5937 -37.5937 -37.5937 -18.8395 -18.8395 -18.8375 -18.8375 -18.4854 -18.4854 -18.4679 -18.4679 -18.4433 -18.4433 -18.4279 -18.4279 4.6797 4.6797 4.6884 4.6884 4.8683 4.8683 4.8780 4.8780 5.1999 5.1999 5.2005 5.2005 k = 0.3457 0.5560 0.3077 ( 3196 PWs) bands (ev): -37.5937 -37.5937 -37.5937 -37.5937 -18.8395 -18.8395 -18.8375 -18.8375 -18.4855 -18.4855 -18.4679 -18.4679 -18.4435 -18.4435 -18.4280 -18.4280 4.7141 4.7141 4.7235 4.7235 4.8951 4.8951 4.9056 4.9056 5.1389 5.1389 5.1394 5.1394 k = 0.3395 0.5667 0.3077 ( 3188 PWs) bands (ev): -37.5937 -37.5937 -37.5937 -37.5937 -18.8395 -18.8395 -18.8375 -18.8375 -18.4856 -18.4856 -18.4678 -18.4678 -18.4437 -18.4437 -18.4280 -18.4280 4.7391 4.7391 4.7491 4.7491 4.9203 4.9203 4.9320 4.9320 5.0881 5.0881 5.0892 5.0892 k = 0.3333 0.5774 0.3077 ( 3192 PWs) bands (ev): -37.5937 -37.5937 -37.5937 -37.5937 -18.8396 -18.8396 -18.8375 -18.8375 -18.4856 -18.4856 -18.4678 -18.4678 -18.4437 -18.4437 -18.4280 -18.4280 4.7492 4.7492 4.7596 4.7596 4.9313 4.9313 4.9441 4.9441 5.0660 5.0660 5.0679 5.0679 k = 0.3333 0.5774 0.3077 ( 3192 PWs) bands (ev): -37.5937 -37.5937 -37.5937 -37.5937 -18.8396 -18.8396 -18.8375 -18.8375 -18.4856 -18.4856 -18.4678 -18.4678 -18.4437 -18.4437 -18.4280 -18.4280 4.7492 4.7492 4.7596 4.7596 4.9313 4.9313 4.9441 4.9441 5.0660 5.0660 5.0679 5.0679 k = 0.3270 0.5665 0.3077 ( 3192 PWs) bands (ev): -37.5937 -37.5937 -37.5937 -37.5937 -18.8396 -18.8396 -18.8375 -18.8375 -18.4856 -18.4856 -18.4678 -18.4678 -18.4437 -18.4437 -18.4280 -18.4280 4.7356 4.7356 4.7452 4.7452 4.9261 4.9261 4.9375 4.9375 5.0861 5.0861 5.0873 5.0873 k = 0.3208 0.5556 0.3077 ( 3196 PWs) bands (ev): -37.5937 -37.5937 -37.5937 -37.5937 -18.8395 -18.8395 -18.8375 -18.8375 -18.4855 -18.4855 -18.4679 -18.4679 -18.4435 -18.4435 -18.4280 -18.4280 4.6939 4.6939 4.7013 4.7013 4.9270 4.9270 4.9358 4.9358 5.1289 5.1289 5.1297 5.1297 k = 0.3145 0.5447 0.3077 ( 3192 PWs) bands (ev): -37.5937 -37.5937 -37.5937 -37.5937 -18.8394 -18.8394 -18.8374 -18.8374 -18.4853 -18.4853 -18.4679 -18.4679 -18.4433 -18.4433 -18.4279 -18.4279 4.6320 4.6320 4.6374 4.6374 4.9387 4.9387 4.9455 4.9455 5.1801 5.1801 5.1811 5.1811 k = 0.3082 0.5338 0.3077 ( 3200 PWs) bands (ev): -37.5937 -37.5937 -37.5937 -37.5937 -18.8393 -18.8393 -18.8373 -18.8373 -18.4851 -18.4851 -18.4679 -18.4679 -18.4431 -18.4431 -18.4278 -18.4278 4.5591 4.5591 4.5632 4.5632 4.9565 4.9565 4.9622 4.9622 5.2350 5.2350 5.2363 5.2363 k = 0.3019 0.5229 0.3077 ( 3204 PWs) bands (ev): -37.5938 -37.5938 -37.5938 -37.5938 -18.8392 -18.8392 -18.8372 -18.8372 -18.4849 -18.4849 -18.4678 -18.4678 -18.4428 -18.4428 -18.4277 -18.4277 4.4803 4.4803 4.4834 4.4834 4.9775 4.9775 4.9825 4.9825 5.2917 5.2917 5.2933 5.2933 k = 0.2956 0.5120 0.3077 ( 3196 PWs) bands (ev): -37.5938 -37.5938 -37.5938 -37.5938 -18.8389 -18.8389 -18.8370 -18.8370 -18.4845 -18.4845 -18.4677 -18.4677 -18.4424 -18.4424 -18.4276 -18.4276 4.3979 4.3979 4.4005 4.4005 5.0005 5.0005 5.0052 5.0052 5.3491 5.3491 5.3511 5.3511 k = 0.2893 0.5011 0.3077 ( 3196 PWs) bands (ev): -37.5939 -37.5939 -37.5939 -37.5939 -18.8387 -18.8387 -18.8368 -18.8368 -18.4840 -18.4840 -18.4676 -18.4676 -18.4420 -18.4420 -18.4275 -18.4275 4.3134 4.3134 4.3155 4.3155 5.0251 5.0251 5.0296 5.0296 5.4065 5.4065 5.4089 5.4089 k = 0.2830 0.4902 0.3077 ( 3202 PWs) bands (ev): -37.5939 -37.5939 -37.5939 -37.5939 -18.8384 -18.8384 -18.8365 -18.8365 -18.4835 -18.4835 -18.4675 -18.4675 -18.4415 -18.4415 -18.4273 -18.4273 4.2273 4.2273 4.2290 4.2290 5.0510 5.0510 5.0553 5.0553 5.4635 5.4635 5.4662 5.4662 k = 0.2767 0.4793 0.3077 ( 3202 PWs) bands (ev): -37.5940 -37.5940 -37.5940 -37.5940 -18.8380 -18.8380 -18.8362 -18.8362 -18.4829 -18.4829 -18.4673 -18.4673 -18.4410 -18.4410 -18.4272 -18.4272 4.1402 4.1402 4.1417 4.1417 5.0780 5.0780 5.0822 5.0822 5.5195 5.5195 5.5225 5.5225 k = 0.2704 0.4684 0.3077 ( 3202 PWs) bands (ev): -37.5941 -37.5941 -37.5941 -37.5941 -18.8376 -18.8376 -18.8358 -18.8358 -18.4823 -18.4823 -18.4670 -18.4670 -18.4405 -18.4405 -18.4270 -18.4270 4.0524 4.0524 4.0537 4.0537 5.1062 5.1062 5.1103 5.1103 5.5742 5.5742 5.5775 5.5775 k = 0.2642 0.4575 0.3077 ( 3202 PWs) bands (ev): -37.5942 -37.5942 -37.5942 -37.5942 -18.8371 -18.8371 -18.8354 -18.8354 -18.4815 -18.4815 -18.4666 -18.4666 -18.4399 -18.4399 -18.4268 -18.4268 3.9643 3.9643 3.9653 3.9653 5.1354 5.1354 5.1394 5.1394 5.6273 5.6273 5.6309 5.6309 k = 0.2579 0.4466 0.3077 ( 3206 PWs) bands (ev): -37.5943 -37.5943 -37.5943 -37.5943 -18.8366 -18.8366 -18.8350 -18.8350 -18.4807 -18.4807 -18.4662 -18.4662 -18.4393 -18.4393 -18.4266 -18.4266 3.8759 3.8759 3.8768 3.8768 5.1657 5.1657 5.1697 5.1697 5.6785 5.6785 5.6823 5.6823 k = 0.2516 0.4357 0.3077 ( 3206 PWs) bands (ev): -37.5944 -37.5944 -37.5944 -37.5944 -18.8361 -18.8361 -18.8345 -18.8345 -18.4798 -18.4798 -18.4658 -18.4658 -18.4387 -18.4387 -18.4263 -18.4263 3.7877 3.7877 3.7884 3.7884 5.1971 5.1971 5.2010 5.2010 5.7275 5.7275 5.7315 5.7315 k = 0.2453 0.4248 0.3077 ( 3202 PWs) bands (ev): -37.5946 -37.5946 -37.5946 -37.5946 -18.8354 -18.8354 -18.8339 -18.8339 -18.4788 -18.4788 -18.4652 -18.4652 -18.4381 -18.4381 -18.4261 -18.4261 3.6996 3.6996 3.7003 3.7003 5.2294 5.2294 5.2332 5.2332 5.7741 5.7741 5.7783 5.7783 k = 0.2390 0.4139 0.3077 ( 3202 PWs) bands (ev): -37.5947 -37.5947 -37.5947 -37.5947 -18.8347 -18.8347 -18.8333 -18.8333 -18.4777 -18.4777 -18.4646 -18.4646 -18.4375 -18.4375 -18.4259 -18.4259 3.6119 3.6119 3.6125 3.6125 5.2627 5.2627 5.2664 5.2664 5.8182 5.8182 5.8225 5.8225 k = 0.2327 0.4031 0.3077 ( 3202 PWs) bands (ev): -37.5949 -37.5949 -37.5949 -37.5949 -18.8340 -18.8340 -18.8326 -18.8326 -18.4766 -18.4766 -18.4639 -18.4639 -18.4368 -18.4368 -18.4256 -18.4256 3.5248 3.5248 3.5253 3.5253 5.2969 5.2969 5.3006 5.3006 5.8595 5.8595 5.8639 5.8639 k = 0.2264 0.3922 0.3077 ( 3206 PWs) bands (ev): -37.5950 -37.5950 -37.5950 -37.5950 -18.8332 -18.8332 -18.8319 -18.8319 -18.4754 -18.4754 -18.4632 -18.4632 -18.4362 -18.4362 -18.4254 -18.4254 3.4384 3.4384 3.4388 3.4388 5.3320 5.3320 5.3355 5.3355 5.8981 5.8981 5.9026 5.9026 k = 0.2201 0.3813 0.3077 ( 3202 PWs) bands (ev): -37.5952 -37.5952 -37.5952 -37.5952 -18.8324 -18.8324 -18.8311 -18.8311 -18.4741 -18.4741 -18.4624 -18.4624 -18.4355 -18.4355 -18.4251 -18.4251 3.3528 3.3528 3.3531 3.3531 5.3678 5.3678 5.3713 5.3713 5.9339 5.9339 5.9384 5.9384 k = 0.2138 0.3704 0.3077 ( 3202 PWs) bands (ev): -37.5954 -37.5954 -37.5954 -37.5954 -18.8315 -18.8315 -18.8303 -18.8303 -18.4727 -18.4727 -18.4615 -18.4615 -18.4348 -18.4348 -18.4248 -18.4248 3.2681 3.2681 3.2684 3.2684 5.4043 5.4043 5.4077 5.4077 5.9670 5.9670 5.9715 5.9715 k = 0.2075 0.3595 0.3077 ( 3202 PWs) bands (ev): -37.5955 -37.5955 -37.5955 -37.5955 -18.8306 -18.8306 -18.8295 -18.8295 -18.4713 -18.4713 -18.4606 -18.4606 -18.4341 -18.4341 -18.4245 -18.4245 3.1846 3.1846 3.1848 3.1848 5.4413 5.4413 5.4446 5.4446 5.9975 5.9975 6.0019 6.0019 k = 0.2013 0.3486 0.3077 ( 3202 PWs) bands (ev): -37.5957 -37.5957 -37.5957 -37.5957 -18.8297 -18.8297 -18.8286 -18.8286 -18.4699 -18.4699 -18.4596 -18.4596 -18.4334 -18.4334 -18.4242 -18.4242 3.1023 3.1023 3.1025 3.1025 5.4788 5.4788 5.4820 5.4820 6.0257 6.0257 6.0300 6.0300 k = 0.1950 0.3377 0.3077 ( 3202 PWs) bands (ev): -37.5959 -37.5959 -37.5959 -37.5959 -18.8287 -18.8287 -18.8277 -18.8277 -18.4684 -18.4684 -18.4586 -18.4586 -18.4327 -18.4327 -18.4239 -18.4239 3.0213 3.0213 3.0214 3.0214 5.5165 5.5165 5.5196 5.5196 6.0517 6.0517 6.0558 6.0558 k = 0.1887 0.3268 0.3077 ( 3206 PWs) bands (ev): -37.5961 -37.5961 -37.5961 -37.5961 -18.8277 -18.8277 -18.8268 -18.8268 -18.4668 -18.4668 -18.4575 -18.4575 -18.4320 -18.4320 -18.4236 -18.4236 2.9417 2.9417 2.9419 2.9419 5.5543 5.5543 5.5573 5.5573 6.0759 6.0759 6.0799 6.0799 k = 0.1824 0.3159 0.3077 ( 3210 PWs) bands (ev): -37.5964 -37.5964 -37.5964 -37.5964 -18.8267 -18.8267 -18.8258 -18.8258 -18.4653 -18.4653 -18.4564 -18.4564 -18.4313 -18.4313 -18.4233 -18.4233 2.8637 2.8637 2.8638 2.8638 5.5919 5.5919 5.5947 5.5947 6.0986 6.0986 6.1024 6.1024 k = 0.1761 0.3050 0.3077 ( 3210 PWs) bands (ev): -37.5966 -37.5966 -37.5966 -37.5966 -18.8256 -18.8256 -18.8248 -18.8248 -18.4636 -18.4636 -18.4553 -18.4553 -18.4305 -18.4305 -18.4230 -18.4230 2.7873 2.7873 2.7875 2.7875 5.6291 5.6291 5.6318 5.6318 6.1203 6.1203 6.1239 6.1239 k = 0.1698 0.2941 0.3077 ( 3202 PWs) bands (ev): -37.5968 -37.5968 -37.5968 -37.5968 -18.8245 -18.8245 -18.8238 -18.8238 -18.4620 -18.4620 -18.4541 -18.4541 -18.4297 -18.4297 -18.4226 -18.4226 2.7128 2.7128 2.7129 2.7129 5.6656 5.6656 5.6682 5.6682 6.1414 6.1414 6.1448 6.1448 k = 0.1635 0.2832 0.3077 ( 3198 PWs) bands (ev): -37.5970 -37.5970 -37.5970 -37.5970 -18.8234 -18.8234 -18.8227 -18.8227 -18.4603 -18.4603 -18.4529 -18.4529 -18.4289 -18.4289 -18.4222 -18.4222 2.6400 2.6400 2.6401 2.6401 5.7010 5.7010 5.7035 5.7035 6.1623 6.1623 6.1655 6.1655 k = 0.1572 0.2723 0.3077 ( 3200 PWs) bands (ev): -37.5972 -37.5972 -37.5972 -37.5972 -18.8223 -18.8223 -18.8217 -18.8217 -18.4586 -18.4586 -18.4517 -18.4517 -18.4281 -18.4281 -18.4219 -18.4219 2.5692 2.5692 2.5693 2.5693 5.7350 5.7350 5.7373 5.7373 6.1836 6.1836 6.1864 6.1864 k = 0.1509 0.2614 0.3077 ( 3198 PWs) bands (ev): -37.5974 -37.5974 -37.5974 -37.5974 -18.8212 -18.8212 -18.8206 -18.8206 -18.4569 -18.4569 -18.4505 -18.4505 -18.4273 -18.4273 -18.4215 -18.4215 2.5005 2.5005 2.5005 2.5005 5.7673 5.7673 5.7693 5.7693 6.2055 6.2055 6.2081 6.2081 k = 0.1447 0.2505 0.3077 ( 3198 PWs) bands (ev): -37.5977 -37.5977 -37.5977 -37.5977 -18.8201 -18.8201 -18.8196 -18.8196 -18.4552 -18.4552 -18.4494 -18.4494 -18.4265 -18.4265 -18.4211 -18.4211 2.4339 2.4339 2.4339 2.4339 5.7974 5.7974 5.7992 5.7992 6.2286 6.2286 6.2309 6.2309 k = 0.1384 0.2397 0.3077 ( 3198 PWs) bands (ev): -37.5979 -37.5979 -37.5979 -37.5979 -18.8190 -18.8190 -18.8186 -18.8186 -18.4536 -18.4536 -18.4482 -18.4482 -18.4257 -18.4257 -18.4207 -18.4207 2.3694 2.3694 2.3695 2.3695 5.8250 5.8250 5.8266 5.8266 6.2532 6.2532 6.2552 6.2552 k = 0.1321 0.2288 0.3077 ( 3194 PWs) bands (ev): -37.5981 -37.5981 -37.5981 -37.5981 -18.8179 -18.8179 -18.8175 -18.8175 -18.4520 -18.4520 -18.4471 -18.4471 -18.4248 -18.4248 -18.4203 -18.4203 2.3073 2.3073 2.3073 2.3073 5.8499 5.8499 5.8514 5.8514 6.2794 6.2794 6.2811 6.2811 k = 0.1258 0.2179 0.3077 ( 3196 PWs) bands (ev): -37.5983 -37.5983 -37.5983 -37.5983 -18.8169 -18.8169 -18.8165 -18.8165 -18.4504 -18.4504 -18.4460 -18.4460 -18.4239 -18.4239 -18.4198 -18.4198 2.2475 2.2475 2.2475 2.2475 5.8721 5.8721 5.8733 5.8733 6.3074 6.3074 6.3088 6.3088 k = 0.1195 0.2070 0.3077 ( 3188 PWs) bands (ev): -37.5985 -37.5985 -37.5985 -37.5985 -18.8158 -18.8158 -18.8155 -18.8155 -18.4488 -18.4488 -18.4449 -18.4449 -18.4230 -18.4230 -18.4193 -18.4193 2.1902 2.1902 2.1902 2.1902 5.8915 5.8915 5.8924 5.8924 6.3372 6.3372 6.3383 6.3383 k = 0.1132 0.1961 0.3077 ( 3184 PWs) bands (ev): -37.5987 -37.5987 -37.5987 -37.5987 -18.8148 -18.8148 -18.8145 -18.8145 -18.4473 -18.4473 -18.4438 -18.4438 -18.4221 -18.4221 -18.4189 -18.4189 2.1354 2.1354 2.1354 2.1354 5.9081 5.9081 5.9089 5.9089 6.3683 6.3683 6.3693 6.3693 k = 0.1069 0.1852 0.3077 ( 3180 PWs) bands (ev): -37.5989 -37.5989 -37.5989 -37.5989 -18.8138 -18.8138 -18.8136 -18.8136 -18.4459 -18.4459 -18.4429 -18.4429 -18.4211 -18.4211 -18.4184 -18.4184 2.0831 2.0831 2.0831 2.0831 5.9223 5.9223 5.9229 5.9229 6.4007 6.4007 6.4014 6.4014 k = 0.1006 0.1743 0.3077 ( 3188 PWs) bands (ev): -37.5991 -37.5991 -37.5991 -37.5991 -18.8129 -18.8129 -18.8127 -18.8127 -18.4446 -18.4446 -18.4420 -18.4420 -18.4202 -18.4202 -18.4178 -18.4178 2.0335 2.0335 2.0335 2.0335 5.9342 5.9342 5.9347 5.9347 6.4339 6.4339 6.4344 6.4344 k = 0.0943 0.1634 0.3077 ( 3188 PWs) bands (ev): -37.5993 -37.5993 -37.5993 -37.5993 -18.8120 -18.8120 -18.8118 -18.8118 -18.4433 -18.4433 -18.4411 -18.4411 -18.4193 -18.4193 -18.4173 -18.4173 1.9866 1.9866 1.9866 1.9866 5.9441 5.9441 5.9445 5.9445 6.4674 6.4674 6.4678 6.4678 k = 0.0881 0.1525 0.3077 ( 3180 PWs) bands (ev): -37.5995 -37.5995 -37.5995 -37.5995 -18.8111 -18.8111 -18.8110 -18.8110 -18.4421 -18.4421 -18.4403 -18.4403 -18.4184 -18.4184 -18.4167 -18.4167 1.9424 1.9424 1.9424 1.9424 5.9523 5.9523 5.9526 5.9526 6.5011 6.5011 6.5013 6.5013 k = 0.0818 0.1416 0.3077 ( 3180 PWs) bands (ev): -37.5997 -37.5997 -37.5997 -37.5997 -18.8103 -18.8103 -18.8102 -18.8102 -18.4410 -18.4410 -18.4396 -18.4396 -18.4175 -18.4175 -18.4161 -18.4161 1.9010 1.9010 1.9010 1.9010 5.9590 5.9590 5.9592 5.9592 6.5342 6.5342 6.5344 6.5344 k = 0.0755 0.1307 0.3077 ( 3186 PWs) bands (ev): -37.5999 -37.5999 -37.5999 -37.5999 -18.8096 -18.8096 -18.8095 -18.8095 -18.4401 -18.4401 -18.4389 -18.4389 -18.4166 -18.4166 -18.4155 -18.4155 1.8625 1.8625 1.8625 1.8625 5.9645 5.9645 5.9646 5.9646 6.5666 6.5666 6.5667 6.5667 k = 0.0692 0.1198 0.3077 ( 3178 PWs) bands (ev): -37.6000 -37.6000 -37.6000 -37.6000 -18.8088 -18.8088 -18.8088 -18.8088 -18.4392 -18.4392 -18.4383 -18.4383 -18.4157 -18.4157 -18.4149 -18.4149 1.8269 1.8269 1.8269 1.8269 5.9689 5.9689 5.9690 5.9690 6.5978 6.5978 6.5978 6.5978 k = 0.0629 0.1089 0.3077 ( 3176 PWs) bands (ev): -37.6001 -37.6001 -37.6001 -37.6001 -18.8082 -18.8082 -18.8081 -18.8081 -18.4384 -18.4384 -18.4377 -18.4377 -18.4149 -18.4149 -18.4143 -18.4143 1.7943 1.7943 1.7943 1.7943 5.9725 5.9725 5.9726 5.9726 6.6274 6.6274 6.6274 6.6274 k = 0.0566 0.0980 0.3077 ( 3180 PWs) bands (ev): -37.6003 -37.6003 -37.6003 -37.6003 -18.8076 -18.8076 -18.8076 -18.8076 -18.4377 -18.4377 -18.4372 -18.4372 -18.4142 -18.4142 -18.4137 -18.4137 1.7646 1.7646 1.7646 1.7646 5.9753 5.9753 5.9754 5.9754 6.6552 6.6552 6.6552 6.6552 k = 0.0503 0.0871 0.3077 ( 3178 PWs) bands (ev): -37.6004 -37.6004 -37.6004 -37.6004 -18.8070 -18.8070 -18.8070 -18.8070 -18.4371 -18.4371 -18.4367 -18.4367 -18.4135 -18.4135 -18.4131 -18.4131 1.7380 1.7380 1.7380 1.7380 5.9776 5.9776 5.9776 5.9776 6.6809 6.6809 6.6809 6.6809 k = 0.0440 0.0763 0.3077 ( 3178 PWs) bands (ev): -37.6005 -37.6005 -37.6005 -37.6005 -18.8066 -18.8066 -18.8065 -18.8065 -18.4366 -18.4366 -18.4363 -18.4363 -18.4128 -18.4128 -18.4126 -18.4126 1.7144 1.7144 1.7144 1.7144 5.9794 5.9794 5.9794 5.9794 6.7042 6.7042 6.7042 6.7042 k = 0.0377 0.0654 0.3077 ( 3174 PWs) bands (ev): -37.6006 -37.6006 -37.6006 -37.6006 -18.8061 -18.8061 -18.8061 -18.8061 -18.4361 -18.4361 -18.4360 -18.4360 -18.4123 -18.4123 -18.4121 -18.4121 1.6939 1.6939 1.6939 1.6939 5.9807 5.9807 5.9807 5.9807 6.7248 6.7248 6.7249 6.7249 k = 0.0314 0.0545 0.3077 ( 3178 PWs) bands (ev): -37.6007 -37.6007 -37.6007 -37.6007 -18.8058 -18.8058 -18.8058 -18.8058 -18.4358 -18.4358 -18.4357 -18.4357 -18.4118 -18.4118 -18.4117 -18.4117 1.6765 1.6765 1.6765 1.6765 5.9818 5.9818 5.9818 5.9818 6.7426 6.7426 6.7426 6.7426 k = 0.0252 0.0436 0.3077 ( 3176 PWs) bands (ev): -37.6007 -37.6007 -37.6007 -37.6007 -18.8055 -18.8055 -18.8055 -18.8055 -18.4355 -18.4355 -18.4355 -18.4355 -18.4114 -18.4114 -18.4114 -18.4114 1.6623 1.6623 1.6623 1.6623 5.9825 5.9825 5.9825 5.9825 6.7573 6.7573 6.7573 6.7574 k = 0.0189 0.0327 0.3077 ( 3180 PWs) bands (ev): -37.6008 -37.6008 -37.6008 -37.6008 -18.8053 -18.8053 -18.8053 -18.8053 -18.4353 -18.4353 -18.4353 -18.4353 -18.4111 -18.4111 -18.4111 -18.4111 1.6512 1.6512 1.6512 1.6512 5.9831 5.9831 5.9831 5.9831 6.7685 6.7685 6.7686 6.7687 k = 0.0126 0.0218 0.3077 ( 3188 PWs) bands (ev): -37.6008 -37.6008 -37.6008 -37.6008 -18.8051 -18.8051 -18.8051 -18.8051 -18.4352 -18.4352 -18.4352 -18.4352 -18.4109 -18.4109 -18.4109 -18.4109 1.6432 1.6432 1.6432 1.6432 5.9834 5.9834 5.9834 5.9834 6.7760 6.7760 6.7761 6.7762 k = 0.0063 0.0109 0.3077 ( 3194 PWs) bands (ev): -37.6009 -37.6009 -37.6009 -37.6009 -18.8051 -18.8051 -18.8051 -18.8051 -18.4351 -18.4351 -18.4351 -18.4351 -18.4108 -18.4108 -18.4108 -18.4108 1.6385 1.6385 1.6385 1.6385 5.9836 5.9836 5.9836 5.9836 6.7793 6.7793 6.7795 6.7889 k = 0.0000 0.0000 0.3077 ( 3194 PWs) bands (ev): -37.6009 -37.6009 -37.6009 -37.6009 -18.8050 -18.8050 -18.8050 -18.8050 -18.4351 -18.4351 -18.4351 -18.4351 -18.4108 -18.4108 -18.4108 -18.4108 1.6369 1.6369 1.6369 1.6369 5.9837 5.9837 5.9837 5.9837 6.7799 6.7800 6.7803 6.7895 k = 0.5000 0.2887 0.3077 ( 3236 PWs) bands (ev): -37.5945 -37.5945 -37.5945 -37.5945 -18.8366 -18.8366 -18.8366 -18.8366 -18.4764 -18.4764 -18.4764 -18.4764 -18.4273 -18.4273 -18.4273 -18.4273 3.9500 3.9500 3.9500 3.9500 4.6502 4.6502 4.6502 4.6502 6.0349 6.0349 6.0349 6.0349 k = 0.5000 0.2887 0.2954 ( 3226 PWs) bands (ev): -37.5946 -37.5946 -37.5944 -37.5944 -18.8369 -18.8369 -18.8362 -18.8362 -18.4764 -18.4764 -18.4763 -18.4763 -18.4281 -18.4281 -18.4264 -18.4264 3.9338 3.9338 3.9630 3.9630 4.6427 4.6427 4.6616 4.6616 6.0073 6.0073 6.0633 6.0633 k = 0.5000 0.2887 0.2831 ( 3224 PWs) bands (ev): -37.5947 -37.5947 -37.5943 -37.5943 -18.8372 -18.8372 -18.8358 -18.8358 -18.4764 -18.4764 -18.4763 -18.4763 -18.4291 -18.4291 -18.4256 -18.4256 3.9147 3.9147 3.9727 3.9727 4.6391 4.6391 4.6768 4.6768 5.9807 5.9807 6.0921 6.0921 k = 0.5000 0.2887 0.2708 ( 3216 PWs) bands (ev): -37.5948 -37.5948 -37.5942 -37.5942 -18.8375 -18.8375 -18.8354 -18.8354 -18.4763 -18.4763 -18.4761 -18.4761 -18.4300 -18.4300 -18.4248 -18.4248 3.8930 3.8930 3.9793 3.9793 4.6391 4.6391 4.6953 4.6953 5.9554 5.9554 6.1211 6.1211 k = 0.5000 0.2887 0.2585 ( 3216 PWs) bands (ev): -37.5949 -37.5949 -37.5941 -37.5941 -18.8378 -18.8378 -18.8350 -18.8350 -18.4762 -18.4762 -18.4760 -18.4760 -18.4310 -18.4310 -18.4241 -18.4241 3.8692 3.8692 3.9829 3.9829 4.6424 4.6424 4.7168 4.7168 5.9317 5.9317 6.1499 6.1499 k = 0.5000 0.2887 0.2462 ( 3218 PWs) bands (ev): -37.5950 -37.5950 -37.5940 -37.5940 -18.8381 -18.8381 -18.8347 -18.8347 -18.4761 -18.4761 -18.4758 -18.4758 -18.4320 -18.4320 -18.4235 -18.4235 3.8437 3.8437 3.9839 3.9839 4.6487 4.6487 4.7406 4.7406 5.9100 5.9100 6.1783 6.1783 k = 0.5000 0.2887 0.2338 ( 3214 PWs) bands (ev): -37.5951 -37.5951 -37.5939 -37.5939 -18.8384 -18.8384 -18.8343 -18.8343 -18.4759 -18.4759 -18.4757 -18.4757 -18.4330 -18.4330 -18.4229 -18.4229 3.8170 3.8170 3.9827 3.9827 4.6574 4.6574 4.7660 4.7660 5.8906 5.8906 6.2061 6.2061 k = 0.5000 0.2887 0.2215 ( 3214 PWs) bands (ev): -37.5952 -37.5952 -37.5938 -37.5938 -18.8386 -18.8386 -18.8339 -18.8339 -18.4757 -18.4757 -18.4755 -18.4755 -18.4341 -18.4341 -18.4223 -18.4223 3.7896 3.7896 3.9797 3.9797 4.6682 4.6682 4.7923 4.7923 5.8737 5.8737 6.2329 6.2329 k = 0.5000 0.2887 0.2092 ( 3214 PWs) bands (ev): -37.5953 -37.5953 -37.5937 -37.5937 -18.8389 -18.8389 -18.8335 -18.8335 -18.4755 -18.4755 -18.4752 -18.4752 -18.4352 -18.4352 -18.4218 -18.4218 3.7619 3.7619 3.9752 3.9752 4.6807 4.6807 4.8187 4.8187 5.8597 5.8597 6.2587 6.2587 k = 0.5000 0.2887 0.1969 ( 3206 PWs) bands (ev): -37.5954 -37.5954 -37.5936 -37.5936 -18.8391 -18.8391 -18.8331 -18.8331 -18.4753 -18.4753 -18.4749 -18.4749 -18.4363 -18.4363 -18.4213 -18.4213 3.7344 3.7344 3.9696 3.9696 4.6945 4.6945 4.8445 4.8445 5.8487 5.8487 6.2832 6.2832 k = 0.5000 0.2887 0.1846 ( 3206 PWs) bands (ev): -37.5954 -37.5954 -37.5935 -37.5935 -18.8393 -18.8393 -18.8328 -18.8328 -18.4750 -18.4750 -18.4747 -18.4747 -18.4374 -18.4374 -18.4209 -18.4209 3.7073 3.7073 3.9632 3.9632 4.7093 4.7093 4.8692 4.8692 5.8408 5.8408 6.3062 6.3062 k = 0.5000 0.2887 0.1723 ( 3206 PWs) bands (ev): -37.5955 -37.5955 -37.5934 -37.5934 -18.8395 -18.8395 -18.8324 -18.8324 -18.4748 -18.4748 -18.4744 -18.4744 -18.4385 -18.4385 -18.4205 -18.4205 3.6809 3.6809 3.9563 3.9563 4.7246 4.7246 4.8921 4.8921 5.8363 5.8363 6.3277 6.3277 k = 0.5000 0.2887 0.1600 ( 3206 PWs) bands (ev): -37.5956 -37.5956 -37.5933 -37.5933 -18.8397 -18.8397 -18.8321 -18.8321 -18.4745 -18.4745 -18.4740 -18.4740 -18.4396 -18.4396 -18.4202 -18.4202 3.6555 3.6555 3.9491 3.9491 4.7402 4.7402 4.9130 4.9130 5.8350 5.8350 6.3474 6.3474 k = 0.5000 0.2887 0.1477 ( 3202 PWs) bands (ev): -37.5957 -37.5957 -37.5933 -37.5933 -18.8398 -18.8398 -18.8318 -18.8318 -18.4743 -18.4743 -18.4736 -18.4736 -18.4406 -18.4406 -18.4198 -18.4198 3.6314 3.6314 3.9419 3.9419 4.7559 4.7559 4.9314 4.9314 5.8368 5.8368 6.3654 6.3654 k = 0.5000 0.2887 0.1354 ( 3210 PWs) bands (ev): -37.5957 -37.5957 -37.5932 -37.5932 -18.8400 -18.8400 -18.8315 -18.8315 -18.4741 -18.4741 -18.4732 -18.4732 -18.4417 -18.4417 -18.4196 -18.4196 3.6086 3.6086 3.9347 3.9347 4.7714 4.7714 4.9473 4.9473 5.8413 5.8413 6.3816 6.3816 k = 0.5000 0.2887 0.1231 ( 3212 PWs) bands (ev): -37.5958 -37.5958 -37.5932 -37.5932 -18.8402 -18.8402 -18.8312 -18.8312 -18.4739 -18.4739 -18.4728 -18.4728 -18.4428 -18.4428 -18.4193 -18.4193 3.5873 3.5873 3.9278 3.9278 4.7864 4.7864 4.9607 4.9607 5.8483 5.8483 6.3960 6.3960 k = 0.5000 0.2887 0.1108 ( 3202 PWs) bands (ev): -37.5959 -37.5959 -37.5931 -37.5931 -18.8402 -18.8402 -18.8309 -18.8309 -18.4736 -18.4736 -18.4723 -18.4723 -18.4437 -18.4437 -18.4191 -18.4191 3.5678 3.5678 3.9212 3.9212 4.8007 4.8007 4.9718 4.9718 5.8572 5.8572 6.4088 6.4088 k = 0.5000 0.2887 0.0985 ( 3190 PWs) bands (ev): -37.5959 -37.5959 -37.5930 -37.5930 -18.8403 -18.8403 -18.8306 -18.8306 -18.4734 -18.4734 -18.4719 -18.4719 -18.4446 -18.4446 -18.4189 -18.4189 3.5501 3.5501 3.9151 3.9151 4.8141 4.8141 4.9806 4.9806 5.8674 5.8674 6.4198 6.4198 k = 0.5000 0.2887 0.0862 ( 3192 PWs) bands (ev): -37.5960 -37.5960 -37.5930 -37.5930 -18.8404 -18.8404 -18.8304 -18.8304 -18.4732 -18.4732 -18.4714 -18.4714 -18.4455 -18.4455 -18.4188 -18.4188 3.5342 3.5342 3.9096 3.9096 4.8265 4.8265 4.9875 4.9875 5.8783 5.8783 6.4291 6.4291 k = 0.5000 0.2887 0.0738 ( 3196 PWs) bands (ev): -37.5960 -37.5960 -37.5929 -37.5929 -18.8405 -18.8405 -18.8303 -18.8303 -18.4731 -18.4731 -18.4710 -18.4710 -18.4464 -18.4464 -18.4187 -18.4187 3.5203 3.5203 3.9046 3.9046 4.8376 4.8376 4.9928 4.9928 5.8892 5.8892 6.4370 6.4370 k = 0.5000 0.2887 0.0615 ( 3188 PWs) bands (ev): -37.5960 -37.5960 -37.5929 -37.5929 -18.8405 -18.8405 -18.8301 -18.8301 -18.4729 -18.4729 -18.4707 -18.4707 -18.4470 -18.4470 -18.4186 -18.4186 3.5084 3.5084 3.9004 3.9004 4.8473 4.8473 4.9967 4.9967 5.8995 5.8995 6.4434 6.4434 k = 0.5000 0.2887 0.0492 ( 3188 PWs) bands (ev): -37.5961 -37.5961 -37.5929 -37.5929 -18.8405 -18.8405 -18.8300 -18.8300 -18.4728 -18.4728 -18.4703 -18.4703 -18.4477 -18.4477 -18.4185 -18.4185 3.4986 3.4986 3.8968 3.8968 4.8554 4.8554 4.9994 4.9994 5.9088 5.9088 6.4485 6.4485 k = 0.5000 0.2887 0.0369 ( 3192 PWs) bands (ev): -37.5961 -37.5961 -37.5928 -37.5928 -18.8406 -18.8406 -18.8299 -18.8299 -18.4727 -18.4727 -18.4701 -18.4701 -18.4481 -18.4481 -18.4185 -18.4185 3.4910 3.4910 3.8940 3.8940 4.8618 4.8618 5.0014 5.0014 5.9165 5.9165 6.4524 6.4524 k = 0.5000 0.2887 0.0246 ( 3194 PWs) bands (ev): -37.5961 -37.5961 -37.5928 -37.5928 -18.8406 -18.8406 -18.8298 -18.8298 -18.4726 -18.4726 -18.4699 -18.4699 -18.4485 -18.4485 -18.4184 -18.4184 3.4855 3.4855 3.8920 3.8920 4.8665 4.8665 5.0026 5.0026 5.9222 5.9222 6.4551 6.4551 k = 0.5000 0.2887 0.0123 ( 3194 PWs) bands (ev): -37.5961 -37.5961 -37.5928 -37.5928 -18.8406 -18.8406 -18.8298 -18.8298 -18.4726 -18.4726 -18.4697 -18.4697 -18.4488 -18.4488 -18.4184 -18.4184 3.4822 3.4822 3.8908 3.8908 4.8693 4.8693 5.0033 5.0033 5.9258 5.9258 6.4567 6.4567 k = 0.5000 0.2887-0.0000 ( 3198 PWs) bands (ev): -37.5961 -37.5961 -37.5928 -37.5928 -18.8406 -18.8406 -18.8298 -18.8298 -18.4726 -18.4726 -18.4697 -18.4697 -18.4488 -18.4488 -18.4184 -18.4184 3.4811 3.4811 3.8904 3.8904 4.8702 4.8702 5.0035 5.0035 5.9270 5.9270 6.4572 6.4572 k = 0.3333 0.5774-0.0000 ( 3192 PWs) bands (ev): -37.5937 -37.5937 -37.5937 -37.5937 -18.8372 -18.8372 -18.8372 -18.8372 -18.4706 -18.4706 -18.4686 -18.4686 -18.4461 -18.4461 -18.4427 -18.4427 4.3255 4.3255 4.3367 4.3367 4.4021 4.4021 5.2089 5.2089 5.9948 5.9948 5.9985 5.9985 k = 0.3333 0.5774 0.0123 ( 3192 PWs) bands (ev): -37.5937 -37.5937 -37.5937 -37.5937 -18.8372 -18.8372 -18.8372 -18.8372 -18.4708 -18.4708 -18.4685 -18.4685 -18.4461 -18.4461 -18.4426 -18.4426 4.3266 4.3266 4.3378 4.3378 4.4027 4.4027 5.2079 5.2079 5.9921 5.9921 5.9957 5.9957 k = 0.3333 0.5774 0.0246 ( 3189 PWs) bands (ev): -37.5937 -37.5937 -37.5937 -37.5937 -18.8373 -18.8373 -18.8372 -18.8372 -18.4712 -18.4712 -18.4683 -18.4683 -18.4461 -18.4461 -18.4423 -18.4423 4.3301 4.3301 4.3413 4.3413 4.4046 4.4046 5.2046 5.2046 5.9839 5.9839 5.9876 5.9876 k = 0.3333 0.5774 0.0369 ( 3201 PWs) bands (ev): -37.5937 -37.5937 -37.5937 -37.5937 -18.8373 -18.8373 -18.8373 -18.8373 -18.4718 -18.4718 -18.4681 -18.4681 -18.4461 -18.4461 -18.4420 -18.4420 4.3359 4.3359 4.3470 4.3470 4.4078 4.4078 5.1993 5.1993 5.9704 5.9704 5.9741 5.9741 k = 0.3333 0.5774 0.0492 ( 3201 PWs) bands (ev): -37.5937 -37.5937 -37.5937 -37.5937 -18.8374 -18.8374 -18.8373 -18.8373 -18.4725 -18.4725 -18.4679 -18.4679 -18.4460 -18.4460 -18.4415 -18.4415 4.3440 4.3440 4.3551 4.3551 4.4122 4.4122 5.1919 5.1919 5.9519 5.9519 5.9555 5.9555 k = 0.3333 0.5774 0.0615 ( 3204 PWs) bands (ev): -37.5937 -37.5937 -37.5937 -37.5937 -18.8375 -18.8375 -18.8373 -18.8373 -18.4733 -18.4733 -18.4678 -18.4678 -18.4460 -18.4460 -18.4408 -18.4408 4.3543 4.3543 4.3654 4.3654 4.4178 4.4178 5.1825 5.1825 5.9285 5.9285 5.9322 5.9322 k = 0.3333 0.5774 0.0738 ( 3195 PWs) bands (ev): -37.5937 -37.5937 -37.5937 -37.5937 -18.8376 -18.8376 -18.8373 -18.8373 -18.4742 -18.4742 -18.4676 -18.4676 -18.4458 -18.4458 -18.4400 -18.4400 4.3670 4.3670 4.3780 4.3780 4.4247 4.4247 5.1712 5.1712 5.9008 5.9008 5.9045 5.9045 k = 0.3333 0.5774 0.0862 ( 3210 PWs) bands (ev): -37.5937 -37.5937 -37.5937 -37.5937 -18.8377 -18.8377 -18.8373 -18.8373 -18.4751 -18.4751 -18.4676 -18.4676 -18.4458 -18.4458 -18.4393 -18.4393 4.3819 4.3819 4.3928 4.3928 4.4329 4.4329 5.1580 5.1580 5.8690 5.8690 5.8727 5.8727 k = 0.3333 0.5774 0.0985 ( 3216 PWs) bands (ev): -37.5937 -37.5937 -37.5937 -37.5937 -18.8378 -18.8378 -18.8374 -18.8374 -18.4760 -18.4760 -18.4675 -18.4675 -18.4457 -18.4457 -18.4384 -18.4384 4.3991 4.3991 4.4099 4.4099 4.4422 4.4422 5.1432 5.1432 5.8335 5.8335 5.8373 5.8373 k = 0.3333 0.5774 0.1108 ( 3210 PWs) bands (ev): -37.5937 -37.5937 -37.5937 -37.5937 -18.8380 -18.8380 -18.8374 -18.8374 -18.4769 -18.4769 -18.4675 -18.4675 -18.4455 -18.4455 -18.4375 -18.4375 4.4184 4.4184 4.4291 4.4291 4.4527 4.4527 5.1269 5.1269 5.7948 5.7948 5.7986 5.7986 k = 0.3333 0.5774 0.1231 ( 3213 PWs) bands (ev): -37.5937 -37.5937 -37.5937 -37.5937 -18.8381 -18.8381 -18.8374 -18.8374 -18.4778 -18.4778 -18.4675 -18.4675 -18.4454 -18.4454 -18.4366 -18.4366 4.4399 4.4399 4.4505 4.4505 4.4644 4.4644 5.1090 5.1090 5.7533 5.7533 5.7572 5.7572 k = 0.3333 0.5774 0.1354 ( 3204 PWs) bands (ev): -37.5937 -37.5937 -37.5937 -37.5937 -18.8382 -18.8382 -18.8374 -18.8374 -18.4787 -18.4787 -18.4675 -18.4675 -18.4452 -18.4452 -18.4356 -18.4356 4.4636 4.4636 4.4735 4.4735 4.4777 4.4777 5.0899 5.0899 5.7094 5.7094 5.7133 5.7134 k = 0.3333 0.5774 0.1477 ( 3204 PWs) bands (ev): -37.5937 -37.5937 -37.5937 -37.5937 -18.8384 -18.8384 -18.8374 -18.8374 -18.4796 -18.4796 -18.4675 -18.4675 -18.4450 -18.4450 -18.4347 -18.4347 4.4893 4.4893 4.4907 4.4907 4.5001 4.5001 5.0696 5.0696 5.6634 5.6634 5.6674 5.6674 k = 0.3333 0.5774 0.1600 ( 3204 PWs) bands (ev): -37.5937 -37.5937 -37.5937 -37.5937 -18.8385 -18.8385 -18.8374 -18.8374 -18.4804 -18.4804 -18.4675 -18.4675 -18.4449 -18.4449 -18.4339 -18.4339 4.5058 4.5058 4.5171 4.5171 4.5276 4.5276 5.0483 5.0483 5.6157 5.6157 5.6198 5.6198 k = 0.3333 0.5774 0.1723 ( 3204 PWs) bands (ev): -37.5937 -37.5937 -37.5937 -37.5937 -18.8387 -18.8387 -18.8374 -18.8374 -18.4812 -18.4812 -18.4676 -18.4676 -18.4447 -18.4447 -18.4330 -18.4330 4.5219 4.5219 4.5468 4.5468 4.5572 4.5572 5.0260 5.0260 5.5667 5.5667 5.5709 5.5709 k = 0.3333 0.5774 0.1846 ( 3210 PWs) bands (ev): -37.5937 -37.5937 -37.5937 -37.5937 -18.8388 -18.8388 -18.8375 -18.8375 -18.4819 -18.4819 -18.4676 -18.4676 -18.4446 -18.4446 -18.4322 -18.4322 4.5390 4.5390 4.5785 4.5785 4.5887 4.5887 5.0029 5.0029 5.5165 5.5165 5.5209 5.5209 k = 0.3333 0.5774 0.1969 ( 3192 PWs) bands (ev): -37.5937 -37.5937 -37.5937 -37.5937 -18.8389 -18.8389 -18.8374 -18.8374 -18.4826 -18.4826 -18.4676 -18.4676 -18.4444 -18.4444 -18.4314 -18.4314 4.5570 4.5570 4.6120 4.6120 4.6221 4.6221 4.9792 4.9792 5.4658 5.4658 5.4702 5.4702 k = 0.3333 0.5774 0.2092 ( 3204 PWs) bands (ev): -37.5937 -37.5937 -37.5937 -37.5937 -18.8391 -18.8391 -18.8375 -18.8375 -18.4832 -18.4832 -18.4677 -18.4677 -18.4443 -18.4443 -18.4308 -18.4308 4.5759 4.5759 4.6473 4.6473 4.6573 4.6573 4.9549 4.9549 5.4145 5.4145 5.4190 5.4190 k = 0.3333 0.5774 0.2215 ( 3207 PWs) bands (ev): -37.5937 -37.5937 -37.5937 -37.5937 -18.8392 -18.8392 -18.8375 -18.8375 -18.4838 -18.4838 -18.4677 -18.4677 -18.4442 -18.4442 -18.4302 -18.4302 4.5957 4.5957 4.6842 4.6842 4.6941 4.6941 4.9302 4.9302 5.3631 5.3631 5.3677 5.3677 k = 0.3333 0.5774 0.2338 ( 3207 PWs) bands (ev): -37.5937 -37.5937 -37.5937 -37.5937 -18.8393 -18.8393 -18.8375 -18.8375 -18.4843 -18.4843 -18.4678 -18.4678 -18.4441 -18.4441 -18.4296 -18.4296 4.6163 4.6163 4.7226 4.7226 4.7324 4.7324 4.9052 4.9052 5.3118 5.3118 5.3165 5.3165 k = 0.3333 0.5774 0.2462 ( 3201 PWs) bands (ev): -37.5937 -37.5937 -37.5937 -37.5937 -18.8394 -18.8394 -18.8375 -18.8375 -18.4847 -18.4847 -18.4678 -18.4678 -18.4439 -18.4439 -18.4291 -18.4291 4.6377 4.6377 4.7622 4.7622 4.7720 4.7720 4.8800 4.8800 5.2611 5.2611 5.2658 5.2658 k = 0.3333 0.5774 0.2585 ( 3195 PWs) bands (ev): -37.5937 -37.5937 -37.5937 -37.5937 -18.8394 -18.8394 -18.8375 -18.8375 -18.4850 -18.4850 -18.4678 -18.4678 -18.4438 -18.4438 -18.4287 -18.4287 4.6599 4.6599 4.8027 4.8027 4.8125 4.8125 4.8548 4.8548 5.2114 5.2114 5.2160 5.2160 k = 0.3333 0.5774 0.2708 ( 3183 PWs) bands (ev): -37.5937 -37.5937 -37.5937 -37.5937 -18.8395 -18.8395 -18.8375 -18.8375 -18.4852 -18.4852 -18.4678 -18.4678 -18.4438 -18.4438 -18.4284 -18.4284 4.6826 4.6826 4.8293 4.8293 4.8434 4.8434 4.8538 4.8538 5.1634 5.1634 5.1678 5.1678 k = 0.3333 0.5774 0.2831 ( 3183 PWs) bands (ev): -37.5937 -37.5937 -37.5937 -37.5937 -18.8395 -18.8395 -18.8375 -18.8375 -18.4854 -18.4854 -18.4678 -18.4678 -18.4437 -18.4437 -18.4282 -18.4282 4.7059 4.7059 4.8044 4.8044 4.8827 4.8827 4.8935 4.8935 5.1189 5.1189 5.1227 5.1227 k = 0.3333 0.5774 0.2954 ( 3186 PWs) bands (ev): -37.5937 -37.5937 -37.5937 -37.5937 -18.8395 -18.8395 -18.8375 -18.8375 -18.4855 -18.4855 -18.4678 -18.4678 -18.4437 -18.4437 -18.4280 -18.4280 4.7295 4.7295 4.7797 4.7797 4.9162 4.9162 4.9280 4.9280 5.0822 5.0822 5.0850 5.0850 k = 0.3333 0.5774 0.3077 ( 3192 PWs) bands (ev): -37.5937 -37.5937 -37.5937 -37.5937 -18.8396 -18.8396 -18.8375 -18.8375 -18.4856 -18.4856 -18.4678 -18.4678 -18.4437 -18.4437 -18.4280 -18.4280 4.7492 4.7492 4.7596 4.7596 4.9313 4.9313 4.9441 4.9441 5.0660 5.0660 5.0679 5.0679 Writing output data file Ca.save init_run : 0.12s CPU 0.30s WALL ( 1 calls) electrons : 126.74s CPU 130.72s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.05s WALL ( 1 calls) potinit : 0.01s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 126.74s CPU 130.71s 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 : 0.03s CPU 0.04s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 336 calls) cegterg : 119.77s CPU 121.97s WALL ( 1009 calls) Called by sum_band: Called by *egterg: h_psi : 57.96s CPU 59.08s WALL ( 18237 calls) s_psi : 2.26s CPU 2.27s WALL ( 18237 calls) g_psi : 0.19s CPU 0.21s WALL ( 16892 calls) cdiaghg : 53.02s CPU 54.05s WALL ( 17228 calls) cegterg:over : 3.46s CPU 3.58s WALL ( 16892 calls) cegterg:upda : 2.74s CPU 2.84s WALL ( 16892 calls) cegterg:last : 1.49s CPU 1.56s WALL ( 2513 calls) cdiaghg:chol : 2.72s CPU 2.75s WALL ( 17228 calls) cdiaghg:inve : 1.08s CPU 1.03s WALL ( 17228 calls) cdiaghg:para : 3.26s CPU 3.40s WALL ( 34456 calls) Called by h_psi: h_psi:vloc : 52.80s CPU 53.84s WALL ( 18237 calls) h_psi:vnl : 5.10s CPU 5.14s WALL ( 18237 calls) add_vuspsi : 2.80s CPU 2.81s WALL ( 18237 calls) General routines calbec : 2.26s CPU 2.28s WALL ( 18237 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 49.64s CPU 50.71s WALL ( 804268 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.11s CPU 0.11s WALL ( 672 calls) Parallel routines fft_scatter : 18.52s CPU 19.26s WALL ( 804291 calls) PWSCF : 2m15.10s CPU 2m36.53s WALL This run was terminated on: 16:16:56 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=