Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:12: 9 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: ./Sb.save/ file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 18 8 2 596 170 28 Max 19 9 3 603 189 37 Sum 661 301 91 21505 6453 1177 bravais-lattice index = 14 lattice parameter (alat) = 6.2928 a.u. unit-cell volume = 338.9357 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 27.0000 Ry charge density cutoff = 242.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.292788 celldm(2)= 1.000000 celldm(3)= 1.570571 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 1.570571 ) 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 0.636711 ) PseudoPot. # 1 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 Sb 5.00 121.76000 Sb( 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 ) ( -0.7852853 ) 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 ) ( 0.7852853 ) 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 ) ( -0.7852853 ) 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 ) ( -0.7852853 ) 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 ) ( 0.7852853 ) 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 ) ( 0.7852853 ) 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 ) ( 0.7852853 ) 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 ) ( -0.7852853 ) 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 ) ( 0.7852853 ) 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 ) ( 0.7852853 ) 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 ) ( -0.7852853 ) 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 ) ( -0.7852853 ) 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= 402 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024876 k( 2) = ( 0.0090909 0.0052486 -0.0000000), wk = 0.0024876 k( 3) = ( 0.0181818 0.0104973 -0.0000000), wk = 0.0024876 k( 4) = ( 0.0272727 0.0157459 -0.0000000), wk = 0.0024876 k( 5) = ( 0.0363636 0.0209946 -0.0000000), wk = 0.0024876 k( 6) = ( 0.0454546 0.0262432 -0.0000000), wk = 0.0024876 k( 7) = ( 0.0545455 0.0314918 -0.0000000), wk = 0.0024876 k( 8) = ( 0.0636364 0.0367405 -0.0000000), wk = 0.0024876 k( 9) = ( 0.0727273 0.0419891 -0.0000000), wk = 0.0024876 k( 10) = ( 0.0818182 0.0472377 -0.0000000), wk = 0.0024876 k( 11) = ( 0.0909091 0.0524864 -0.0000000), wk = 0.0024876 k( 12) = ( 0.1000000 0.0577350 -0.0000000), wk = 0.0024876 k( 13) = ( 0.1090909 0.0629837 -0.0000000), wk = 0.0024876 k( 14) = ( 0.1181818 0.0682323 -0.0000000), wk = 0.0024876 k( 15) = ( 0.1272727 0.0734809 -0.0000000), wk = 0.0024876 k( 16) = ( 0.1363636 0.0787296 -0.0000000), wk = 0.0024876 k( 17) = ( 0.1454545 0.0839782 -0.0000000), wk = 0.0024876 k( 18) = ( 0.1545455 0.0892269 -0.0000000), wk = 0.0024876 k( 19) = ( 0.1636364 0.0944755 -0.0000000), wk = 0.0024876 k( 20) = ( 0.1727273 0.0997241 -0.0000000), wk = 0.0024876 k( 21) = ( 0.1818182 0.1049728 -0.0000000), wk = 0.0024876 k( 22) = ( 0.1909091 0.1102214 -0.0000000), wk = 0.0024876 k( 23) = ( 0.2000000 0.1154701 -0.0000000), wk = 0.0024876 k( 24) = ( 0.2090909 0.1207187 -0.0000000), wk = 0.0024876 k( 25) = ( 0.2181818 0.1259673 -0.0000000), wk = 0.0024876 k( 26) = ( 0.2272727 0.1312160 -0.0000000), wk = 0.0024876 k( 27) = ( 0.2363636 0.1364646 -0.0000000), wk = 0.0024876 k( 28) = ( 0.2454545 0.1417133 -0.0000000), wk = 0.0024876 k( 29) = ( 0.2545455 0.1469619 -0.0000000), wk = 0.0024876 k( 30) = ( 0.2636364 0.1522105 -0.0000000), wk = 0.0024876 k( 31) = ( 0.2727273 0.1574592 -0.0000000), wk = 0.0024876 k( 32) = ( 0.2818182 0.1627078 -0.0000000), wk = 0.0024876 k( 33) = ( 0.2909091 0.1679564 -0.0000000), wk = 0.0024876 k( 34) = ( 0.3000000 0.1732051 -0.0000000), wk = 0.0024876 k( 35) = ( 0.3090909 0.1784537 -0.0000000), wk = 0.0024876 k( 36) = ( 0.3181818 0.1837024 -0.0000000), wk = 0.0024876 k( 37) = ( 0.3272727 0.1889510 -0.0000000), wk = 0.0024876 k( 38) = ( 0.3363636 0.1941996 -0.0000000), wk = 0.0024876 k( 39) = ( 0.3454546 0.1994483 -0.0000000), wk = 0.0024876 k( 40) = ( 0.3545454 0.2046969 -0.0000000), wk = 0.0024876 k( 41) = ( 0.3636364 0.2099456 -0.0000000), wk = 0.0024876 k( 42) = ( 0.3727273 0.2151942 -0.0000000), wk = 0.0024876 k( 43) = ( 0.3818182 0.2204428 -0.0000000), wk = 0.0024876 k( 44) = ( 0.3909091 0.2256915 -0.0000000), wk = 0.0024876 k( 45) = ( 0.4000000 0.2309401 -0.0000000), wk = 0.0024876 k( 46) = ( 0.4090909 0.2361887 -0.0000000), wk = 0.0024876 k( 47) = ( 0.4181818 0.2414374 -0.0000000), wk = 0.0024876 k( 48) = ( 0.4272727 0.2466860 -0.0000000), wk = 0.0024876 k( 49) = ( 0.4363636 0.2519347 -0.0000000), wk = 0.0024876 k( 50) = ( 0.4454546 0.2571833 -0.0000000), wk = 0.0024876 k( 51) = ( 0.4545455 0.2624319 -0.0000000), wk = 0.0024876 k( 52) = ( 0.4636364 0.2676806 -0.0000000), wk = 0.0024876 k( 53) = ( 0.4727273 0.2729292 -0.0000000), wk = 0.0024876 k( 54) = ( 0.4818182 0.2781779 -0.0000000), wk = 0.0024876 k( 55) = ( 0.4909091 0.2834265 -0.0000000), wk = 0.0024876 k( 56) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0024876 k( 57) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0024876 k( 58) = ( 0.4947917 0.2976962 -0.0000000), wk = 0.0024876 k( 59) = ( 0.4895833 0.3067173 -0.0000000), wk = 0.0024876 k( 60) = ( 0.4843750 0.3157384 -0.0000000), wk = 0.0024876 k( 61) = ( 0.4791667 0.3247595 -0.0000000), wk = 0.0024876 k( 62) = ( 0.4739583 0.3337806 -0.0000000), wk = 0.0024876 k( 63) = ( 0.4687500 0.3428017 -0.0000000), wk = 0.0024876 k( 64) = ( 0.4635417 0.3518228 -0.0000000), wk = 0.0024876 k( 65) = ( 0.4583333 0.3608439 -0.0000000), wk = 0.0024876 k( 66) = ( 0.4531250 0.3698650 -0.0000000), wk = 0.0024876 k( 67) = ( 0.4479167 0.3788861 -0.0000000), wk = 0.0024876 k( 68) = ( 0.4427083 0.3879072 -0.0000000), wk = 0.0024876 k( 69) = ( 0.4375000 0.3969283 -0.0000000), wk = 0.0024876 k( 70) = ( 0.4322917 0.4059494 -0.0000000), wk = 0.0024876 k( 71) = ( 0.4270833 0.4149705 -0.0000000), wk = 0.0024876 k( 72) = ( 0.4218750 0.4239916 -0.0000000), wk = 0.0024876 k( 73) = ( 0.4166667 0.4330127 -0.0000000), wk = 0.0024876 k( 74) = ( 0.4114583 0.4420338 -0.0000000), wk = 0.0024876 k( 75) = ( 0.4062500 0.4510549 -0.0000000), wk = 0.0024876 k( 76) = ( 0.4010417 0.4600760 -0.0000000), wk = 0.0024876 k( 77) = ( 0.3958333 0.4690971 -0.0000000), wk = 0.0024876 k( 78) = ( 0.3906250 0.4781182 -0.0000000), wk = 0.0024876 k( 79) = ( 0.3854167 0.4871393 -0.0000000), wk = 0.0024876 k( 80) = ( 0.3802083 0.4961604 -0.0000000), wk = 0.0024876 k( 81) = ( 0.3750000 0.5051815 -0.0000000), wk = 0.0024876 k( 82) = ( 0.3697917 0.5142026 -0.0000000), wk = 0.0024876 k( 83) = ( 0.3645833 0.5232237 -0.0000000), wk = 0.0024876 k( 84) = ( 0.3593750 0.5322448 -0.0000000), wk = 0.0024876 k( 85) = ( 0.3541667 0.5412659 -0.0000000), wk = 0.0024876 k( 86) = ( 0.3489583 0.5502870 -0.0000000), wk = 0.0024876 k( 87) = ( 0.3437500 0.5593081 -0.0000000), wk = 0.0024876 k( 88) = ( 0.3385417 0.5683292 -0.0000000), wk = 0.0024876 k( 89) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0024876 k( 90) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0024876 k( 91) = ( 0.3280423 0.5681860 -0.0000000), wk = 0.0024876 k( 92) = ( 0.3227513 0.5590217 -0.0000000), wk = 0.0024876 k( 93) = ( 0.3174603 0.5498574 -0.0000000), wk = 0.0024876 k( 94) = ( 0.3121693 0.5406931 -0.0000000), wk = 0.0024876 k( 95) = ( 0.3068783 0.5315288 -0.0000000), wk = 0.0024876 k( 96) = ( 0.3015873 0.5223645 -0.0000000), wk = 0.0024876 k( 97) = ( 0.2962963 0.5132002 -0.0000000), wk = 0.0024876 k( 98) = ( 0.2910053 0.5040359 -0.0000000), wk = 0.0024876 k( 99) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0024876 k( 100) = ( 0.2804233 0.4857074 -0.0000000), wk = 0.0024876 k( 101) = ( 0.2751323 0.4765431 -0.0000000), wk = 0.0024876 k( 102) = ( 0.2698413 0.4673788 -0.0000000), wk = 0.0024876 k( 103) = ( 0.2645503 0.4582145 -0.0000000), wk = 0.0024876 k( 104) = ( 0.2592593 0.4490502 -0.0000000), wk = 0.0024876 k( 105) = ( 0.2539683 0.4398859 -0.0000000), wk = 0.0024876 k( 106) = ( 0.2486772 0.4307216 -0.0000000), wk = 0.0024876 k( 107) = ( 0.2433862 0.4215573 -0.0000000), wk = 0.0024876 k( 108) = ( 0.2380952 0.4123931 -0.0000000), wk = 0.0024876 k( 109) = ( 0.2328042 0.4032288 -0.0000000), wk = 0.0024876 k( 110) = ( 0.2275132 0.3940645 -0.0000000), wk = 0.0024876 k( 111) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0024876 k( 112) = ( 0.2169312 0.3757359 -0.0000000), wk = 0.0024876 k( 113) = ( 0.2116402 0.3665716 -0.0000000), wk = 0.0024876 k( 114) = ( 0.2063492 0.3574073 -0.0000000), wk = 0.0024876 k( 115) = ( 0.2010582 0.3482430 -0.0000000), wk = 0.0024876 k( 116) = ( 0.1957672 0.3390787 -0.0000000), wk = 0.0024876 k( 117) = ( 0.1904762 0.3299144 -0.0000000), wk = 0.0024876 k( 118) = ( 0.1851852 0.3207502 -0.0000000), wk = 0.0024876 k( 119) = ( 0.1798942 0.3115859 -0.0000000), wk = 0.0024876 k( 120) = ( 0.1746032 0.3024216 -0.0000000), wk = 0.0024876 k( 121) = ( 0.1693122 0.2932573 -0.0000000), wk = 0.0024876 k( 122) = ( 0.1640212 0.2840930 -0.0000000), wk = 0.0024876 k( 123) = ( 0.1587302 0.2749287 -0.0000000), wk = 0.0024876 k( 124) = ( 0.1534391 0.2657644 -0.0000000), wk = 0.0024876 k( 125) = ( 0.1481482 0.2566001 -0.0000000), wk = 0.0024876 k( 126) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0024876 k( 127) = ( 0.1375661 0.2382715 -0.0000000), wk = 0.0024876 k( 128) = ( 0.1322751 0.2291072 -0.0000000), wk = 0.0024876 k( 129) = ( 0.1269841 0.2199430 -0.0000000), wk = 0.0024876 k( 130) = ( 0.1216931 0.2107787 -0.0000000), wk = 0.0024876 k( 131) = ( 0.1164021 0.2016144 -0.0000000), wk = 0.0024876 k( 132) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0024876 k( 133) = ( 0.1058201 0.1832858 -0.0000000), wk = 0.0024876 k( 134) = ( 0.1005291 0.1741215 -0.0000000), wk = 0.0024876 k( 135) = ( 0.0952381 0.1649572 -0.0000000), wk = 0.0024876 k( 136) = ( 0.0899471 0.1557929 -0.0000000), wk = 0.0024876 k( 137) = ( 0.0846561 0.1466286 -0.0000000), wk = 0.0024876 k( 138) = ( 0.0793651 0.1374644 -0.0000000), wk = 0.0024876 k( 139) = ( 0.0740741 0.1283001 -0.0000000), wk = 0.0024876 k( 140) = ( 0.0687831 0.1191358 -0.0000000), wk = 0.0024876 k( 141) = ( 0.0634921 0.1099715 -0.0000000), wk = 0.0024876 k( 142) = ( 0.0582011 0.1008072 -0.0000000), wk = 0.0024876 k( 143) = ( 0.0529101 0.0916429 -0.0000000), wk = 0.0024876 k( 144) = ( 0.0476191 0.0824786 -0.0000000), wk = 0.0024876 k( 145) = ( 0.0423280 0.0733143 -0.0000000), wk = 0.0024876 k( 146) = ( 0.0370370 0.0641500 -0.0000000), wk = 0.0024876 k( 147) = ( 0.0317460 0.0549857 -0.0000000), wk = 0.0024876 k( 148) = ( 0.0264550 0.0458215 -0.0000000), wk = 0.0024876 k( 149) = ( 0.0211640 0.0366572 -0.0000000), wk = 0.0024876 k( 150) = ( 0.0158730 0.0274929 -0.0000000), wk = 0.0024876 k( 151) = ( 0.0105820 0.0183286 -0.0000000), wk = 0.0024876 k( 152) = ( 0.0052910 0.0091643 -0.0000000), wk = 0.0024876 k( 153) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024876 k( 154) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024876 k( 155) = ( 0.0000000 0.0000000 0.0102695), wk = 0.0024876 k( 156) = ( 0.0000000 0.0000000 0.0205391), wk = 0.0024876 k( 157) = ( 0.0000000 0.0000000 0.0308086), wk = 0.0024876 k( 158) = ( 0.0000000 0.0000000 0.0410781), wk = 0.0024876 k( 159) = ( 0.0000000 0.0000000 0.0513477), wk = 0.0024876 k( 160) = ( 0.0000000 0.0000000 0.0616172), wk = 0.0024876 k( 161) = ( 0.0000000 0.0000000 0.0718868), wk = 0.0024876 k( 162) = ( 0.0000000 0.0000000 0.0821563), wk = 0.0024876 k( 163) = ( 0.0000000 0.0000000 0.0924258), wk = 0.0024876 k( 164) = ( 0.0000000 0.0000000 0.1026954), wk = 0.0024876 k( 165) = ( 0.0000000 0.0000000 0.1129649), wk = 0.0024876 k( 166) = ( 0.0000000 0.0000000 0.1232344), wk = 0.0024876 k( 167) = ( 0.0000000 0.0000000 0.1335040), wk = 0.0024876 k( 168) = ( 0.0000000 0.0000000 0.1437735), wk = 0.0024876 k( 169) = ( 0.0000000 0.0000000 0.1540430), wk = 0.0024876 k( 170) = ( 0.0000000 0.0000000 0.1643126), wk = 0.0024876 k( 171) = ( 0.0000000 0.0000000 0.1745821), wk = 0.0024876 k( 172) = ( 0.0000000 0.0000000 0.1848517), wk = 0.0024876 k( 173) = ( 0.0000000 0.0000000 0.1951212), wk = 0.0024876 k( 174) = ( 0.0000000 0.0000000 0.2053907), wk = 0.0024876 k( 175) = ( 0.0000000 0.0000000 0.2156603), wk = 0.0024876 k( 176) = ( 0.0000000 0.0000000 0.2259298), wk = 0.0024876 k( 177) = ( 0.0000000 0.0000000 0.2361993), wk = 0.0024876 k( 178) = ( 0.0000000 0.0000000 0.2464689), wk = 0.0024876 k( 179) = ( 0.0000000 0.0000000 0.2567384), wk = 0.0024876 k( 180) = ( 0.0000000 0.0000000 0.2670080), wk = 0.0024876 k( 181) = ( 0.0000000 0.0000000 0.2772775), wk = 0.0024876 k( 182) = ( 0.0000000 0.0000000 0.2875470), wk = 0.0024876 k( 183) = ( 0.0000000 0.0000000 0.2978166), wk = 0.0024876 k( 184) = ( 0.0000000 0.0000000 0.3080861), wk = 0.0024876 k( 185) = ( 0.0000000 0.0000000 0.3183556), wk = 0.0024876 k( 186) = ( 0.0000000 0.0000000 0.3183556), wk = 0.0024876 k( 187) = ( 0.0090909 0.0052486 0.3183556), wk = 0.0024876 k( 188) = ( 0.0181818 0.0104973 0.3183556), wk = 0.0024876 k( 189) = ( 0.0272727 0.0157459 0.3183556), wk = 0.0024876 k( 190) = ( 0.0363636 0.0209946 0.3183556), wk = 0.0024876 k( 191) = ( 0.0454546 0.0262432 0.3183556), wk = 0.0024876 k( 192) = ( 0.0545455 0.0314918 0.3183556), wk = 0.0024876 k( 193) = ( 0.0636364 0.0367405 0.3183556), wk = 0.0024876 k( 194) = ( 0.0727273 0.0419891 0.3183556), wk = 0.0024876 k( 195) = ( 0.0818182 0.0472377 0.3183556), wk = 0.0024876 k( 196) = ( 0.0909091 0.0524864 0.3183556), wk = 0.0024876 k( 197) = ( 0.1000000 0.0577350 0.3183556), wk = 0.0024876 k( 198) = ( 0.1090909 0.0629837 0.3183556), wk = 0.0024876 k( 199) = ( 0.1181818 0.0682323 0.3183556), wk = 0.0024876 k( 200) = ( 0.1272727 0.0734809 0.3183556), wk = 0.0024876 k( 201) = ( 0.1363636 0.0787296 0.3183556), wk = 0.0024876 k( 202) = ( 0.1454545 0.0839782 0.3183556), wk = 0.0024876 k( 203) = ( 0.1545455 0.0892269 0.3183556), wk = 0.0024876 k( 204) = ( 0.1636364 0.0944755 0.3183556), wk = 0.0024876 k( 205) = ( 0.1727273 0.0997241 0.3183556), wk = 0.0024876 k( 206) = ( 0.1818182 0.1049728 0.3183556), wk = 0.0024876 k( 207) = ( 0.1909091 0.1102214 0.3183556), wk = 0.0024876 k( 208) = ( 0.2000000 0.1154701 0.3183556), wk = 0.0024876 k( 209) = ( 0.2090909 0.1207187 0.3183556), wk = 0.0024876 k( 210) = ( 0.2181818 0.1259673 0.3183556), wk = 0.0024876 k( 211) = ( 0.2272727 0.1312160 0.3183556), wk = 0.0024876 k( 212) = ( 0.2363636 0.1364646 0.3183556), wk = 0.0024876 k( 213) = ( 0.2454545 0.1417133 0.3183556), wk = 0.0024876 k( 214) = ( 0.2545455 0.1469619 0.3183556), wk = 0.0024876 k( 215) = ( 0.2636364 0.1522105 0.3183556), wk = 0.0024876 k( 216) = ( 0.2727273 0.1574592 0.3183556), wk = 0.0024876 k( 217) = ( 0.2818182 0.1627078 0.3183556), wk = 0.0024876 k( 218) = ( 0.2909091 0.1679564 0.3183556), wk = 0.0024876 k( 219) = ( 0.3000000 0.1732051 0.3183556), wk = 0.0024876 k( 220) = ( 0.3090909 0.1784537 0.3183556), wk = 0.0024876 k( 221) = ( 0.3181818 0.1837024 0.3183556), wk = 0.0024876 k( 222) = ( 0.3272727 0.1889510 0.3183556), wk = 0.0024876 k( 223) = ( 0.3363636 0.1941996 0.3183556), wk = 0.0024876 k( 224) = ( 0.3454546 0.1994483 0.3183556), wk = 0.0024876 k( 225) = ( 0.3545454 0.2046969 0.3183556), wk = 0.0024876 k( 226) = ( 0.3636364 0.2099456 0.3183556), wk = 0.0024876 k( 227) = ( 0.3727273 0.2151942 0.3183556), wk = 0.0024876 k( 228) = ( 0.3818182 0.2204428 0.3183556), wk = 0.0024876 k( 229) = ( 0.3909091 0.2256915 0.3183556), wk = 0.0024876 k( 230) = ( 0.4000000 0.2309401 0.3183556), wk = 0.0024876 k( 231) = ( 0.4090909 0.2361887 0.3183556), wk = 0.0024876 k( 232) = ( 0.4181818 0.2414374 0.3183556), wk = 0.0024876 k( 233) = ( 0.4272727 0.2466860 0.3183556), wk = 0.0024876 k( 234) = ( 0.4363636 0.2519347 0.3183556), wk = 0.0024876 k( 235) = ( 0.4454546 0.2571833 0.3183556), wk = 0.0024876 k( 236) = ( 0.4545455 0.2624319 0.3183556), wk = 0.0024876 k( 237) = ( 0.4636364 0.2676806 0.3183556), wk = 0.0024876 k( 238) = ( 0.4727273 0.2729292 0.3183556), wk = 0.0024876 k( 239) = ( 0.4818182 0.2781779 0.3183556), wk = 0.0024876 k( 240) = ( 0.4909091 0.2834265 0.3183556), wk = 0.0024876 k( 241) = ( 0.5000000 0.2886751 0.3183556), wk = 0.0024876 k( 242) = ( 0.5000000 0.2886751 0.3183556), wk = 0.0024876 k( 243) = ( 0.4947917 0.2976962 0.3183556), wk = 0.0024876 k( 244) = ( 0.4895833 0.3067173 0.3183556), wk = 0.0024876 k( 245) = ( 0.4843750 0.3157384 0.3183556), wk = 0.0024876 k( 246) = ( 0.4791667 0.3247595 0.3183556), wk = 0.0024876 k( 247) = ( 0.4739583 0.3337806 0.3183556), wk = 0.0024876 k( 248) = ( 0.4687500 0.3428017 0.3183556), wk = 0.0024876 k( 249) = ( 0.4635417 0.3518228 0.3183556), wk = 0.0024876 k( 250) = ( 0.4583333 0.3608439 0.3183556), wk = 0.0024876 k( 251) = ( 0.4531250 0.3698650 0.3183556), wk = 0.0024876 k( 252) = ( 0.4479167 0.3788861 0.3183556), wk = 0.0024876 k( 253) = ( 0.4427083 0.3879072 0.3183556), wk = 0.0024876 k( 254) = ( 0.4375000 0.3969283 0.3183556), wk = 0.0024876 k( 255) = ( 0.4322917 0.4059494 0.3183556), wk = 0.0024876 k( 256) = ( 0.4270833 0.4149705 0.3183556), wk = 0.0024876 k( 257) = ( 0.4218750 0.4239916 0.3183556), wk = 0.0024876 k( 258) = ( 0.4166667 0.4330127 0.3183556), wk = 0.0024876 k( 259) = ( 0.4114583 0.4420338 0.3183556), wk = 0.0024876 k( 260) = ( 0.4062500 0.4510549 0.3183556), wk = 0.0024876 k( 261) = ( 0.4010417 0.4600760 0.3183556), wk = 0.0024876 k( 262) = ( 0.3958333 0.4690971 0.3183556), wk = 0.0024876 k( 263) = ( 0.3906250 0.4781182 0.3183556), wk = 0.0024876 k( 264) = ( 0.3854167 0.4871393 0.3183556), wk = 0.0024876 k( 265) = ( 0.3802083 0.4961604 0.3183556), wk = 0.0024876 k( 266) = ( 0.3750000 0.5051815 0.3183556), wk = 0.0024876 k( 267) = ( 0.3697917 0.5142026 0.3183556), wk = 0.0024876 k( 268) = ( 0.3645833 0.5232237 0.3183556), wk = 0.0024876 k( 269) = ( 0.3593750 0.5322448 0.3183556), wk = 0.0024876 k( 270) = ( 0.3541667 0.5412659 0.3183556), wk = 0.0024876 k( 271) = ( 0.3489583 0.5502870 0.3183556), wk = 0.0024876 k( 272) = ( 0.3437500 0.5593081 0.3183556), wk = 0.0024876 k( 273) = ( 0.3385417 0.5683292 0.3183556), wk = 0.0024876 k( 274) = ( 0.3333333 0.5773503 0.3183556), wk = 0.0024876 k( 275) = ( 0.3333333 0.5773503 0.3183556), wk = 0.0024876 k( 276) = ( 0.3280423 0.5681860 0.3183556), wk = 0.0024876 k( 277) = ( 0.3227513 0.5590217 0.3183556), wk = 0.0024876 k( 278) = ( 0.3174603 0.5498574 0.3183556), wk = 0.0024876 k( 279) = ( 0.3121693 0.5406931 0.3183556), wk = 0.0024876 k( 280) = ( 0.3068783 0.5315288 0.3183556), wk = 0.0024876 k( 281) = ( 0.3015873 0.5223645 0.3183556), wk = 0.0024876 k( 282) = ( 0.2962963 0.5132002 0.3183556), wk = 0.0024876 k( 283) = ( 0.2910053 0.5040359 0.3183556), wk = 0.0024876 k( 284) = ( 0.2857143 0.4948717 0.3183556), wk = 0.0024876 k( 285) = ( 0.2804233 0.4857074 0.3183556), wk = 0.0024876 k( 286) = ( 0.2751323 0.4765431 0.3183556), wk = 0.0024876 k( 287) = ( 0.2698413 0.4673788 0.3183556), wk = 0.0024876 k( 288) = ( 0.2645503 0.4582145 0.3183556), wk = 0.0024876 k( 289) = ( 0.2592593 0.4490502 0.3183556), wk = 0.0024876 k( 290) = ( 0.2539683 0.4398859 0.3183556), wk = 0.0024876 k( 291) = ( 0.2486772 0.4307216 0.3183556), wk = 0.0024876 k( 292) = ( 0.2433862 0.4215573 0.3183556), wk = 0.0024876 k( 293) = ( 0.2380952 0.4123931 0.3183556), wk = 0.0024876 k( 294) = ( 0.2328042 0.4032288 0.3183556), wk = 0.0024876 k( 295) = ( 0.2275132 0.3940645 0.3183556), wk = 0.0024876 k( 296) = ( 0.2222222 0.3849002 0.3183556), wk = 0.0024876 k( 297) = ( 0.2169312 0.3757359 0.3183556), wk = 0.0024876 k( 298) = ( 0.2116402 0.3665716 0.3183556), wk = 0.0024876 k( 299) = ( 0.2063492 0.3574073 0.3183556), wk = 0.0024876 k( 300) = ( 0.2010582 0.3482430 0.3183556), wk = 0.0024876 k( 301) = ( 0.1957672 0.3390787 0.3183556), wk = 0.0024876 k( 302) = ( 0.1904762 0.3299144 0.3183556), wk = 0.0024876 k( 303) = ( 0.1851852 0.3207502 0.3183556), wk = 0.0024876 k( 304) = ( 0.1798942 0.3115859 0.3183556), wk = 0.0024876 k( 305) = ( 0.1746032 0.3024216 0.3183556), wk = 0.0024876 k( 306) = ( 0.1693122 0.2932573 0.3183556), wk = 0.0024876 k( 307) = ( 0.1640212 0.2840930 0.3183556), wk = 0.0024876 k( 308) = ( 0.1587302 0.2749287 0.3183556), wk = 0.0024876 k( 309) = ( 0.1534391 0.2657644 0.3183556), wk = 0.0024876 k( 310) = ( 0.1481482 0.2566001 0.3183556), wk = 0.0024876 k( 311) = ( 0.1428571 0.2474358 0.3183556), wk = 0.0024876 k( 312) = ( 0.1375661 0.2382715 0.3183556), wk = 0.0024876 k( 313) = ( 0.1322751 0.2291072 0.3183556), wk = 0.0024876 k( 314) = ( 0.1269841 0.2199430 0.3183556), wk = 0.0024876 k( 315) = ( 0.1216931 0.2107787 0.3183556), wk = 0.0024876 k( 316) = ( 0.1164021 0.2016144 0.3183556), wk = 0.0024876 k( 317) = ( 0.1111111 0.1924501 0.3183556), wk = 0.0024876 k( 318) = ( 0.1058201 0.1832858 0.3183556), wk = 0.0024876 k( 319) = ( 0.1005291 0.1741215 0.3183556), wk = 0.0024876 k( 320) = ( 0.0952381 0.1649572 0.3183556), wk = 0.0024876 k( 321) = ( 0.0899471 0.1557929 0.3183556), wk = 0.0024876 k( 322) = ( 0.0846561 0.1466286 0.3183556), wk = 0.0024876 k( 323) = ( 0.0793651 0.1374644 0.3183556), wk = 0.0024876 k( 324) = ( 0.0740741 0.1283001 0.3183556), wk = 0.0024876 k( 325) = ( 0.0687831 0.1191358 0.3183556), wk = 0.0024876 k( 326) = ( 0.0634921 0.1099715 0.3183556), wk = 0.0024876 k( 327) = ( 0.0582011 0.1008072 0.3183556), wk = 0.0024876 k( 328) = ( 0.0529101 0.0916429 0.3183556), wk = 0.0024876 k( 329) = ( 0.0476191 0.0824786 0.3183556), wk = 0.0024876 k( 330) = ( 0.0423280 0.0733143 0.3183556), wk = 0.0024876 k( 331) = ( 0.0370370 0.0641500 0.3183556), wk = 0.0024876 k( 332) = ( 0.0317460 0.0549857 0.3183556), wk = 0.0024876 k( 333) = ( 0.0264550 0.0458215 0.3183556), wk = 0.0024876 k( 334) = ( 0.0211640 0.0366572 0.3183556), wk = 0.0024876 k( 335) = ( 0.0158730 0.0274929 0.3183556), wk = 0.0024876 k( 336) = ( 0.0105820 0.0183286 0.3183556), wk = 0.0024876 k( 337) = ( 0.0052910 0.0091643 0.3183556), wk = 0.0024876 k( 338) = ( 0.0000000 0.0000000 0.3183556), wk = 0.0024876 k( 339) = ( 0.5000000 0.2886751 0.3183556), wk = 0.0024876 k( 340) = ( 0.5000000 0.2886751 0.3080861), wk = 0.0024876 k( 341) = ( 0.5000000 0.2886751 0.2978166), wk = 0.0024876 k( 342) = ( 0.5000000 0.2886751 0.2875470), wk = 0.0024876 k( 343) = ( 0.5000000 0.2886751 0.2772775), wk = 0.0024876 k( 344) = ( 0.5000000 0.2886751 0.2670080), wk = 0.0024876 k( 345) = ( 0.5000000 0.2886751 0.2567384), wk = 0.0024876 k( 346) = ( 0.5000000 0.2886751 0.2464689), wk = 0.0024876 k( 347) = ( 0.5000000 0.2886751 0.2361993), wk = 0.0024876 k( 348) = ( 0.5000000 0.2886751 0.2259298), wk = 0.0024876 k( 349) = ( 0.5000000 0.2886751 0.2156603), wk = 0.0024876 k( 350) = ( 0.5000000 0.2886751 0.2053907), wk = 0.0024876 k( 351) = ( 0.5000000 0.2886751 0.1951212), wk = 0.0024876 k( 352) = ( 0.5000000 0.2886751 0.1848517), wk = 0.0024876 k( 353) = ( 0.5000000 0.2886751 0.1745821), wk = 0.0024876 k( 354) = ( 0.5000000 0.2886751 0.1643126), wk = 0.0024876 k( 355) = ( 0.5000000 0.2886751 0.1540430), wk = 0.0024876 k( 356) = ( 0.5000000 0.2886751 0.1437735), wk = 0.0024876 k( 357) = ( 0.5000000 0.2886751 0.1335040), wk = 0.0024876 k( 358) = ( 0.5000000 0.2886751 0.1232344), wk = 0.0024876 k( 359) = ( 0.5000000 0.2886751 0.1129649), wk = 0.0024876 k( 360) = ( 0.5000000 0.2886751 0.1026954), wk = 0.0024876 k( 361) = ( 0.5000000 0.2886751 0.0924258), wk = 0.0024876 k( 362) = ( 0.5000000 0.2886751 0.0821563), wk = 0.0024876 k( 363) = ( 0.5000000 0.2886751 0.0718868), wk = 0.0024876 k( 364) = ( 0.5000000 0.2886751 0.0616172), wk = 0.0024876 k( 365) = ( 0.5000000 0.2886751 0.0513477), wk = 0.0024876 k( 366) = ( 0.5000000 0.2886751 0.0410781), wk = 0.0024876 k( 367) = ( 0.5000000 0.2886751 0.0308086), wk = 0.0024876 k( 368) = ( 0.5000000 0.2886751 0.0205391), wk = 0.0024876 k( 369) = ( 0.5000000 0.2886751 0.0102695), wk = 0.0024876 k( 370) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0024876 k( 371) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0024876 k( 372) = ( 0.3333333 0.5773503 0.0102695), wk = 0.0024876 k( 373) = ( 0.3333333 0.5773503 0.0205391), wk = 0.0024876 k( 374) = ( 0.3333333 0.5773503 0.0308086), wk = 0.0024876 k( 375) = ( 0.3333333 0.5773503 0.0410781), wk = 0.0024876 k( 376) = ( 0.3333333 0.5773503 0.0513477), wk = 0.0024876 k( 377) = ( 0.3333333 0.5773503 0.0616172), wk = 0.0024876 k( 378) = ( 0.3333333 0.5773503 0.0718868), wk = 0.0024876 k( 379) = ( 0.3333333 0.5773503 0.0821563), wk = 0.0024876 k( 380) = ( 0.3333333 0.5773503 0.0924258), wk = 0.0024876 k( 381) = ( 0.3333333 0.5773503 0.1026954), wk = 0.0024876 k( 382) = ( 0.3333333 0.5773503 0.1129649), wk = 0.0024876 k( 383) = ( 0.3333333 0.5773503 0.1232344), wk = 0.0024876 k( 384) = ( 0.3333333 0.5773503 0.1335040), wk = 0.0024876 k( 385) = ( 0.3333333 0.5773503 0.1437735), wk = 0.0024876 k( 386) = ( 0.3333333 0.5773503 0.1540430), wk = 0.0024876 k( 387) = ( 0.3333333 0.5773503 0.1643126), wk = 0.0024876 k( 388) = ( 0.3333333 0.5773503 0.1745821), wk = 0.0024876 k( 389) = ( 0.3333333 0.5773503 0.1848517), wk = 0.0024876 k( 390) = ( 0.3333333 0.5773503 0.1951212), wk = 0.0024876 k( 391) = ( 0.3333333 0.5773503 0.2053907), wk = 0.0024876 k( 392) = ( 0.3333333 0.5773503 0.2156603), wk = 0.0024876 k( 393) = ( 0.3333333 0.5773503 0.2259298), wk = 0.0024876 k( 394) = ( 0.3333333 0.5773503 0.2361993), wk = 0.0024876 k( 395) = ( 0.3333333 0.5773503 0.2464689), wk = 0.0024876 k( 396) = ( 0.3333333 0.5773503 0.2567384), wk = 0.0024876 k( 397) = ( 0.3333333 0.5773503 0.2670080), wk = 0.0024876 k( 398) = ( 0.3333333 0.5773503 0.2772775), wk = 0.0024876 k( 399) = ( 0.3333333 0.5773503 0.2875470), wk = 0.0024876 k( 400) = ( 0.3333333 0.5773503 0.2978166), wk = 0.0024876 k( 401) = ( 0.3333333 0.5773503 0.3080861), wk = 0.0024876 k( 402) = ( 0.3333333 0.5773503 0.3183556), wk = 0.0024876 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024876 k( 2) = ( 0.0090909 0.0000000 0.0000000), wk = 0.0024876 k( 3) = ( 0.0181818 0.0000000 0.0000000), wk = 0.0024876 k( 4) = ( 0.0272727 -0.0000000 -0.0000000), wk = 0.0024876 k( 5) = ( 0.0363636 0.0000000 0.0000000), wk = 0.0024876 k( 6) = ( 0.0454546 -0.0000000 0.0000000), wk = 0.0024876 k( 7) = ( 0.0545455 0.0000000 0.0000000), wk = 0.0024876 k( 8) = ( 0.0636364 0.0000000 0.0000000), wk = 0.0024876 k( 9) = ( 0.0727273 0.0000000 0.0000000), wk = 0.0024876 k( 10) = ( 0.0818182 -0.0000000 0.0000000), wk = 0.0024876 k( 11) = ( 0.0909091 -0.0000000 0.0000000), wk = 0.0024876 k( 12) = ( 0.1000000 -0.0000000 0.0000000), wk = 0.0024876 k( 13) = ( 0.1090909 -0.0000000 0.0000000), wk = 0.0024876 k( 14) = ( 0.1181818 -0.0000000 0.0000000), wk = 0.0024876 k( 15) = ( 0.1272727 0.0000000 0.0000000), wk = 0.0024876 k( 16) = ( 0.1363636 0.0000000 0.0000000), wk = 0.0024876 k( 17) = ( 0.1454545 0.0000000 0.0000000), wk = 0.0024876 k( 18) = ( 0.1545455 0.0000000 0.0000000), wk = 0.0024876 k( 19) = ( 0.1636364 -0.0000000 0.0000000), wk = 0.0024876 k( 20) = ( 0.1727273 -0.0000000 0.0000000), wk = 0.0024876 k( 21) = ( 0.1818182 -0.0000000 0.0000000), wk = 0.0024876 k( 22) = ( 0.1909091 0.0000000 0.0000000), wk = 0.0024876 k( 23) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0024876 k( 24) = ( 0.2090909 0.0000000 0.0000000), wk = 0.0024876 k( 25) = ( 0.2181818 -0.0000000 0.0000000), wk = 0.0024876 k( 26) = ( 0.2272727 0.0000000 0.0000000), wk = 0.0024876 k( 27) = ( 0.2363636 -0.0000000 0.0000000), wk = 0.0024876 k( 28) = ( 0.2454545 -0.0000000 0.0000000), wk = 0.0024876 k( 29) = ( 0.2545455 0.0000000 0.0000000), wk = 0.0024876 k( 30) = ( 0.2636364 0.0000000 0.0000000), wk = 0.0024876 k( 31) = ( 0.2727273 0.0000000 0.0000000), wk = 0.0024876 k( 32) = ( 0.2818182 0.0000000 0.0000000), wk = 0.0024876 k( 33) = ( 0.2909091 -0.0000000 0.0000000), wk = 0.0024876 k( 34) = ( 0.3000000 0.0000000 0.0000000), wk = 0.0024876 k( 35) = ( 0.3090909 -0.0000000 0.0000000), wk = 0.0024876 k( 36) = ( 0.3181818 0.0000000 0.0000000), wk = 0.0024876 k( 37) = ( 0.3272727 -0.0000000 0.0000000), wk = 0.0024876 k( 38) = ( 0.3363636 -0.0000000 0.0000000), wk = 0.0024876 k( 39) = ( 0.3454546 0.0000000 0.0000000), wk = 0.0024876 k( 40) = ( 0.3545454 0.0000000 0.0000000), wk = 0.0024876 k( 41) = ( 0.3636364 -0.0000000 0.0000000), wk = 0.0024876 k( 42) = ( 0.3727273 -0.0000000 0.0000000), wk = 0.0024876 k( 43) = ( 0.3818182 0.0000000 0.0000000), wk = 0.0024876 k( 44) = ( 0.3909091 0.0000000 0.0000000), wk = 0.0024876 k( 45) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0024876 k( 46) = ( 0.4090909 0.0000000 0.0000000), wk = 0.0024876 k( 47) = ( 0.4181818 0.0000000 0.0000000), wk = 0.0024876 k( 48) = ( 0.4272727 -0.0000000 0.0000000), wk = 0.0024876 k( 49) = ( 0.4363636 -0.0000000 0.0000000), wk = 0.0024876 k( 50) = ( 0.4454546 0.0000000 0.0000000), wk = 0.0024876 k( 51) = ( 0.4545455 0.0000000 0.0000000), wk = 0.0024876 k( 52) = ( 0.4636364 0.0000000 0.0000000), wk = 0.0024876 k( 53) = ( 0.4727273 -0.0000000 0.0000000), wk = 0.0024876 k( 54) = ( 0.4818182 0.0000000 0.0000000), wk = 0.0024876 k( 55) = ( 0.4909091 -0.0000000 0.0000000), wk = 0.0024876 k( 56) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0024876 k( 57) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0024876 k( 58) = ( 0.4947917 0.0104167 0.0000000), wk = 0.0024876 k( 59) = ( 0.4895833 0.0208333 0.0000000), wk = 0.0024876 k( 60) = ( 0.4843750 0.0312500 0.0000000), wk = 0.0024876 k( 61) = ( 0.4791667 0.0416667 0.0000000), wk = 0.0024876 k( 62) = ( 0.4739583 0.0520833 0.0000000), wk = 0.0024876 k( 63) = ( 0.4687500 0.0625000 0.0000000), wk = 0.0024876 k( 64) = ( 0.4635417 0.0729167 0.0000000), wk = 0.0024876 k( 65) = ( 0.4583333 0.0833333 0.0000000), wk = 0.0024876 k( 66) = ( 0.4531250 0.0937500 0.0000000), wk = 0.0024876 k( 67) = ( 0.4479167 0.1041667 0.0000000), wk = 0.0024876 k( 68) = ( 0.4427083 0.1145833 0.0000000), wk = 0.0024876 k( 69) = ( 0.4375000 0.1250000 0.0000000), wk = 0.0024876 k( 70) = ( 0.4322917 0.1354167 -0.0000000), wk = 0.0024876 k( 71) = ( 0.4270833 0.1458333 0.0000000), wk = 0.0024876 k( 72) = ( 0.4218750 0.1562500 0.0000000), wk = 0.0024876 k( 73) = ( 0.4166667 0.1666667 0.0000000), wk = 0.0024876 k( 74) = ( 0.4114583 0.1770833 0.0000000), wk = 0.0024876 k( 75) = ( 0.4062500 0.1875000 0.0000000), wk = 0.0024876 k( 76) = ( 0.4010417 0.1979167 0.0000000), wk = 0.0024876 k( 77) = ( 0.3958333 0.2083333 -0.0000000), wk = 0.0024876 k( 78) = ( 0.3906250 0.2187500 0.0000000), wk = 0.0024876 k( 79) = ( 0.3854167 0.2291667 0.0000000), wk = 0.0024876 k( 80) = ( 0.3802083 0.2395833 0.0000000), wk = 0.0024876 k( 81) = ( 0.3750000 0.2500000 0.0000000), wk = 0.0024876 k( 82) = ( 0.3697917 0.2604167 0.0000000), wk = 0.0024876 k( 83) = ( 0.3645833 0.2708333 -0.0000000), wk = 0.0024876 k( 84) = ( 0.3593750 0.2812500 0.0000000), wk = 0.0024876 k( 85) = ( 0.3541667 0.2916667 0.0000000), wk = 0.0024876 k( 86) = ( 0.3489583 0.3020833 0.0000000), wk = 0.0024876 k( 87) = ( 0.3437500 0.3125000 -0.0000000), wk = 0.0024876 k( 88) = ( 0.3385417 0.3229167 -0.0000000), wk = 0.0024876 k( 89) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0024876 k( 90) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0024876 k( 91) = ( 0.3280423 0.3280423 0.0000000), wk = 0.0024876 k( 92) = ( 0.3227513 0.3227513 -0.0000000), wk = 0.0024876 k( 93) = ( 0.3174603 0.3174603 0.0000000), wk = 0.0024876 k( 94) = ( 0.3121693 0.3121693 0.0000000), wk = 0.0024876 k( 95) = ( 0.3068783 0.3068783 -0.0000000), wk = 0.0024876 k( 96) = ( 0.3015873 0.3015873 0.0000000), wk = 0.0024876 k( 97) = ( 0.2962963 0.2962963 -0.0000000), wk = 0.0024876 k( 98) = ( 0.2910053 0.2910053 0.0000000), wk = 0.0024876 k( 99) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0024876 k( 100) = ( 0.2804233 0.2804233 -0.0000000), wk = 0.0024876 k( 101) = ( 0.2751323 0.2751323 -0.0000000), wk = 0.0024876 k( 102) = ( 0.2698413 0.2698413 0.0000000), wk = 0.0024876 k( 103) = ( 0.2645503 0.2645503 -0.0000000), wk = 0.0024876 k( 104) = ( 0.2592593 0.2592593 0.0000000), wk = 0.0024876 k( 105) = ( 0.2539683 0.2539683 0.0000000), wk = 0.0024876 k( 106) = ( 0.2486772 0.2486772 0.0000000), wk = 0.0024876 k( 107) = ( 0.2433862 0.2433862 -0.0000000), wk = 0.0024876 k( 108) = ( 0.2380952 0.2380952 0.0000000), wk = 0.0024876 k( 109) = ( 0.2328042 0.2328042 0.0000000), wk = 0.0024876 k( 110) = ( 0.2275132 0.2275132 0.0000000), wk = 0.0024876 k( 111) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0024876 k( 112) = ( 0.2169312 0.2169312 0.0000000), wk = 0.0024876 k( 113) = ( 0.2116402 0.2116402 0.0000000), wk = 0.0024876 k( 114) = ( 0.2063492 0.2063492 -0.0000000), wk = 0.0024876 k( 115) = ( 0.2010582 0.2010582 -0.0000000), wk = 0.0024876 k( 116) = ( 0.1957672 0.1957672 0.0000000), wk = 0.0024876 k( 117) = ( 0.1904762 0.1904762 0.0000000), wk = 0.0024876 k( 118) = ( 0.1851852 0.1851852 -0.0000000), wk = 0.0024876 k( 119) = ( 0.1798942 0.1798942 0.0000000), wk = 0.0024876 k( 120) = ( 0.1746032 0.1746032 0.0000000), wk = 0.0024876 k( 121) = ( 0.1693122 0.1693122 0.0000000), wk = 0.0024876 k( 122) = ( 0.1640212 0.1640212 0.0000000), wk = 0.0024876 k( 123) = ( 0.1587302 0.1587302 0.0000000), wk = 0.0024876 k( 124) = ( 0.1534391 0.1534391 0.0000000), wk = 0.0024876 k( 125) = ( 0.1481482 0.1481482 -0.0000000), wk = 0.0024876 k( 126) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0024876 k( 127) = ( 0.1375661 0.1375661 -0.0000000), wk = 0.0024876 k( 128) = ( 0.1322751 0.1322751 -0.0000000), wk = 0.0024876 k( 129) = ( 0.1269841 0.1269841 -0.0000000), wk = 0.0024876 k( 130) = ( 0.1216931 0.1216931 -0.0000000), wk = 0.0024876 k( 131) = ( 0.1164021 0.1164021 0.0000000), wk = 0.0024876 k( 132) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0024876 k( 133) = ( 0.1058201 0.1058201 0.0000000), wk = 0.0024876 k( 134) = ( 0.1005291 0.1005291 -0.0000000), wk = 0.0024876 k( 135) = ( 0.0952381 0.0952381 -0.0000000), wk = 0.0024876 k( 136) = ( 0.0899471 0.0899471 0.0000000), wk = 0.0024876 k( 137) = ( 0.0846561 0.0846561 0.0000000), wk = 0.0024876 k( 138) = ( 0.0793651 0.0793651 0.0000000), wk = 0.0024876 k( 139) = ( 0.0740741 0.0740741 0.0000000), wk = 0.0024876 k( 140) = ( 0.0687831 0.0687831 -0.0000000), wk = 0.0024876 k( 141) = ( 0.0634921 0.0634921 0.0000000), wk = 0.0024876 k( 142) = ( 0.0582011 0.0582011 0.0000000), wk = 0.0024876 k( 143) = ( 0.0529101 0.0529100 -0.0000000), wk = 0.0024876 k( 144) = ( 0.0476191 0.0476190 -0.0000000), wk = 0.0024876 k( 145) = ( 0.0423280 0.0423280 0.0000000), wk = 0.0024876 k( 146) = ( 0.0370370 0.0370370 0.0000000), wk = 0.0024876 k( 147) = ( 0.0317460 0.0317460 0.0000000), wk = 0.0024876 k( 148) = ( 0.0264550 0.0264550 0.0000000), wk = 0.0024876 k( 149) = ( 0.0211640 0.0211640 0.0000000), wk = 0.0024876 k( 150) = ( 0.0158730 0.0158730 0.0000000), wk = 0.0024876 k( 151) = ( 0.0105820 0.0105820 0.0000000), wk = 0.0024876 k( 152) = ( 0.0052910 0.0052910 0.0000000), wk = 0.0024876 k( 153) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024876 k( 154) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024876 k( 155) = ( 0.0000000 0.0000000 0.0161290), wk = 0.0024876 k( 156) = ( 0.0000000 0.0000000 0.0322581), wk = 0.0024876 k( 157) = ( 0.0000000 0.0000000 0.0483871), wk = 0.0024876 k( 158) = ( 0.0000000 0.0000000 0.0645161), wk = 0.0024876 k( 159) = ( 0.0000000 0.0000000 0.0806452), wk = 0.0024876 k( 160) = ( 0.0000000 0.0000000 0.0967742), wk = 0.0024876 k( 161) = ( 0.0000000 0.0000000 0.1129032), wk = 0.0024876 k( 162) = ( 0.0000000 0.0000000 0.1290323), wk = 0.0024876 k( 163) = ( 0.0000000 0.0000000 0.1451613), wk = 0.0024876 k( 164) = ( 0.0000000 0.0000000 0.1612903), wk = 0.0024876 k( 165) = ( 0.0000000 0.0000000 0.1774194), wk = 0.0024876 k( 166) = ( 0.0000000 0.0000000 0.1935484), wk = 0.0024876 k( 167) = ( 0.0000000 0.0000000 0.2096774), wk = 0.0024876 k( 168) = ( 0.0000000 0.0000000 0.2258064), wk = 0.0024876 k( 169) = ( 0.0000000 0.0000000 0.2419355), wk = 0.0024876 k( 170) = ( 0.0000000 0.0000000 0.2580645), wk = 0.0024876 k( 171) = ( 0.0000000 0.0000000 0.2741936), wk = 0.0024876 k( 172) = ( 0.0000000 0.0000000 0.2903226), wk = 0.0024876 k( 173) = ( 0.0000000 0.0000000 0.3064516), wk = 0.0024876 k( 174) = ( 0.0000000 0.0000000 0.3225807), wk = 0.0024876 k( 175) = ( 0.0000000 0.0000000 0.3387097), wk = 0.0024876 k( 176) = ( 0.0000000 0.0000000 0.3548387), wk = 0.0024876 k( 177) = ( 0.0000000 0.0000000 0.3709677), wk = 0.0024876 k( 178) = ( 0.0000000 0.0000000 0.3870968), wk = 0.0024876 k( 179) = ( 0.0000000 0.0000000 0.4032258), wk = 0.0024876 k( 180) = ( 0.0000000 0.0000000 0.4193548), wk = 0.0024876 k( 181) = ( 0.0000000 0.0000000 0.4354839), wk = 0.0024876 k( 182) = ( 0.0000000 0.0000000 0.4516129), wk = 0.0024876 k( 183) = ( 0.0000000 0.0000000 0.4677419), wk = 0.0024876 k( 184) = ( 0.0000000 0.0000000 0.4838710), wk = 0.0024876 k( 185) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0024876 k( 186) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0024876 k( 187) = ( 0.0090909 0.0000000 0.5000000), wk = 0.0024876 k( 188) = ( 0.0181818 0.0000000 0.5000000), wk = 0.0024876 k( 189) = ( 0.0272727 -0.0000000 0.5000000), wk = 0.0024876 k( 190) = ( 0.0363636 0.0000000 0.5000000), wk = 0.0024876 k( 191) = ( 0.0454546 -0.0000000 0.5000000), wk = 0.0024876 k( 192) = ( 0.0545455 0.0000000 0.5000000), wk = 0.0024876 k( 193) = ( 0.0636364 0.0000000 0.5000000), wk = 0.0024876 k( 194) = ( 0.0727273 0.0000000 0.5000000), wk = 0.0024876 k( 195) = ( 0.0818182 -0.0000000 0.5000000), wk = 0.0024876 k( 196) = ( 0.0909091 -0.0000000 0.5000000), wk = 0.0024876 k( 197) = ( 0.1000000 -0.0000000 0.5000000), wk = 0.0024876 k( 198) = ( 0.1090909 -0.0000000 0.5000000), wk = 0.0024876 k( 199) = ( 0.1181818 -0.0000000 0.5000000), wk = 0.0024876 k( 200) = ( 0.1272727 0.0000000 0.5000000), wk = 0.0024876 k( 201) = ( 0.1363636 0.0000000 0.5000000), wk = 0.0024876 k( 202) = ( 0.1454545 0.0000000 0.5000000), wk = 0.0024876 k( 203) = ( 0.1545455 0.0000000 0.5000000), wk = 0.0024876 k( 204) = ( 0.1636364 -0.0000000 0.5000000), wk = 0.0024876 k( 205) = ( 0.1727273 -0.0000000 0.5000000), wk = 0.0024876 k( 206) = ( 0.1818182 -0.0000000 0.5000000), wk = 0.0024876 k( 207) = ( 0.1909091 0.0000000 0.5000000), wk = 0.0024876 k( 208) = ( 0.2000000 -0.0000000 0.5000000), wk = 0.0024876 k( 209) = ( 0.2090909 0.0000000 0.5000000), wk = 0.0024876 k( 210) = ( 0.2181818 -0.0000000 0.5000000), wk = 0.0024876 k( 211) = ( 0.2272727 0.0000000 0.5000000), wk = 0.0024876 k( 212) = ( 0.2363636 -0.0000000 0.5000000), wk = 0.0024876 k( 213) = ( 0.2454545 -0.0000000 0.5000000), wk = 0.0024876 k( 214) = ( 0.2545455 0.0000000 0.5000000), wk = 0.0024876 k( 215) = ( 0.2636364 0.0000000 0.5000000), wk = 0.0024876 k( 216) = ( 0.2727273 0.0000000 0.5000000), wk = 0.0024876 k( 217) = ( 0.2818182 0.0000000 0.5000000), wk = 0.0024876 k( 218) = ( 0.2909091 -0.0000000 0.5000000), wk = 0.0024876 k( 219) = ( 0.3000000 0.0000000 0.5000000), wk = 0.0024876 k( 220) = ( 0.3090909 -0.0000000 0.5000000), wk = 0.0024876 k( 221) = ( 0.3181818 0.0000000 0.5000000), wk = 0.0024876 k( 222) = ( 0.3272727 -0.0000000 0.5000000), wk = 0.0024876 k( 223) = ( 0.3363636 -0.0000000 0.5000000), wk = 0.0024876 k( 224) = ( 0.3454546 0.0000000 0.5000000), wk = 0.0024876 k( 225) = ( 0.3545454 0.0000000 0.5000000), wk = 0.0024876 k( 226) = ( 0.3636364 -0.0000000 0.5000000), wk = 0.0024876 k( 227) = ( 0.3727273 -0.0000000 0.5000000), wk = 0.0024876 k( 228) = ( 0.3818182 0.0000000 0.5000000), wk = 0.0024876 k( 229) = ( 0.3909091 0.0000000 0.5000000), wk = 0.0024876 k( 230) = ( 0.4000000 -0.0000000 0.5000000), wk = 0.0024876 k( 231) = ( 0.4090909 0.0000000 0.5000000), wk = 0.0024876 k( 232) = ( 0.4181818 0.0000000 0.5000000), wk = 0.0024876 k( 233) = ( 0.4272727 -0.0000000 0.5000000), wk = 0.0024876 k( 234) = ( 0.4363636 -0.0000000 0.5000000), wk = 0.0024876 k( 235) = ( 0.4454546 0.0000000 0.5000000), wk = 0.0024876 k( 236) = ( 0.4545455 0.0000000 0.5000000), wk = 0.0024876 k( 237) = ( 0.4636364 0.0000000 0.5000000), wk = 0.0024876 k( 238) = ( 0.4727273 -0.0000000 0.5000000), wk = 0.0024876 k( 239) = ( 0.4818182 0.0000000 0.5000000), wk = 0.0024876 k( 240) = ( 0.4909091 -0.0000000 0.5000000), wk = 0.0024876 k( 241) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0024876 k( 242) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0024876 k( 243) = ( 0.4947917 0.0104167 0.5000000), wk = 0.0024876 k( 244) = ( 0.4895833 0.0208333 0.5000000), wk = 0.0024876 k( 245) = ( 0.4843750 0.0312500 0.5000000), wk = 0.0024876 k( 246) = ( 0.4791667 0.0416667 0.5000000), wk = 0.0024876 k( 247) = ( 0.4739583 0.0520833 0.5000000), wk = 0.0024876 k( 248) = ( 0.4687500 0.0625000 0.5000000), wk = 0.0024876 k( 249) = ( 0.4635417 0.0729167 0.5000000), wk = 0.0024876 k( 250) = ( 0.4583333 0.0833333 0.5000000), wk = 0.0024876 k( 251) = ( 0.4531250 0.0937500 0.5000000), wk = 0.0024876 k( 252) = ( 0.4479167 0.1041667 0.5000000), wk = 0.0024876 k( 253) = ( 0.4427083 0.1145833 0.5000000), wk = 0.0024876 k( 254) = ( 0.4375000 0.1250000 0.5000000), wk = 0.0024876 k( 255) = ( 0.4322917 0.1354167 0.5000000), wk = 0.0024876 k( 256) = ( 0.4270833 0.1458333 0.5000000), wk = 0.0024876 k( 257) = ( 0.4218750 0.1562500 0.5000000), wk = 0.0024876 k( 258) = ( 0.4166667 0.1666667 0.5000000), wk = 0.0024876 k( 259) = ( 0.4114583 0.1770833 0.5000000), wk = 0.0024876 k( 260) = ( 0.4062500 0.1875000 0.5000000), wk = 0.0024876 k( 261) = ( 0.4010417 0.1979167 0.5000000), wk = 0.0024876 k( 262) = ( 0.3958333 0.2083333 0.5000000), wk = 0.0024876 k( 263) = ( 0.3906250 0.2187500 0.5000000), wk = 0.0024876 k( 264) = ( 0.3854167 0.2291667 0.5000000), wk = 0.0024876 k( 265) = ( 0.3802083 0.2395833 0.5000000), wk = 0.0024876 k( 266) = ( 0.3750000 0.2500000 0.5000000), wk = 0.0024876 k( 267) = ( 0.3697917 0.2604167 0.5000000), wk = 0.0024876 k( 268) = ( 0.3645833 0.2708333 0.5000000), wk = 0.0024876 k( 269) = ( 0.3593750 0.2812500 0.5000000), wk = 0.0024876 k( 270) = ( 0.3541667 0.2916667 0.5000000), wk = 0.0024876 k( 271) = ( 0.3489583 0.3020833 0.5000000), wk = 0.0024876 k( 272) = ( 0.3437500 0.3125000 0.5000000), wk = 0.0024876 k( 273) = ( 0.3385417 0.3229167 0.5000000), wk = 0.0024876 k( 274) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0024876 k( 275) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0024876 k( 276) = ( 0.3280423 0.3280423 0.5000000), wk = 0.0024876 k( 277) = ( 0.3227513 0.3227513 0.5000000), wk = 0.0024876 k( 278) = ( 0.3174603 0.3174603 0.5000000), wk = 0.0024876 k( 279) = ( 0.3121693 0.3121693 0.5000000), wk = 0.0024876 k( 280) = ( 0.3068783 0.3068783 0.5000000), wk = 0.0024876 k( 281) = ( 0.3015873 0.3015873 0.5000000), wk = 0.0024876 k( 282) = ( 0.2962963 0.2962963 0.5000000), wk = 0.0024876 k( 283) = ( 0.2910053 0.2910053 0.5000000), wk = 0.0024876 k( 284) = ( 0.2857143 0.2857143 0.5000000), wk = 0.0024876 k( 285) = ( 0.2804233 0.2804233 0.5000000), wk = 0.0024876 k( 286) = ( 0.2751323 0.2751323 0.5000000), wk = 0.0024876 k( 287) = ( 0.2698413 0.2698413 0.5000000), wk = 0.0024876 k( 288) = ( 0.2645503 0.2645503 0.5000000), wk = 0.0024876 k( 289) = ( 0.2592593 0.2592593 0.5000000), wk = 0.0024876 k( 290) = ( 0.2539683 0.2539683 0.5000000), wk = 0.0024876 k( 291) = ( 0.2486772 0.2486772 0.5000000), wk = 0.0024876 k( 292) = ( 0.2433862 0.2433862 0.5000000), wk = 0.0024876 k( 293) = ( 0.2380952 0.2380952 0.5000000), wk = 0.0024876 k( 294) = ( 0.2328042 0.2328042 0.5000000), wk = 0.0024876 k( 295) = ( 0.2275132 0.2275132 0.5000000), wk = 0.0024876 k( 296) = ( 0.2222222 0.2222222 0.5000000), wk = 0.0024876 k( 297) = ( 0.2169312 0.2169312 0.5000000), wk = 0.0024876 k( 298) = ( 0.2116402 0.2116402 0.5000000), wk = 0.0024876 k( 299) = ( 0.2063492 0.2063492 0.5000000), wk = 0.0024876 k( 300) = ( 0.2010582 0.2010582 0.5000000), wk = 0.0024876 k( 301) = ( 0.1957672 0.1957672 0.5000000), wk = 0.0024876 k( 302) = ( 0.1904762 0.1904762 0.5000000), wk = 0.0024876 k( 303) = ( 0.1851852 0.1851852 0.5000000), wk = 0.0024876 k( 304) = ( 0.1798942 0.1798942 0.5000000), wk = 0.0024876 k( 305) = ( 0.1746032 0.1746032 0.5000000), wk = 0.0024876 k( 306) = ( 0.1693122 0.1693122 0.5000000), wk = 0.0024876 k( 307) = ( 0.1640212 0.1640212 0.5000000), wk = 0.0024876 k( 308) = ( 0.1587302 0.1587302 0.5000000), wk = 0.0024876 k( 309) = ( 0.1534391 0.1534391 0.5000000), wk = 0.0024876 k( 310) = ( 0.1481482 0.1481482 0.5000000), wk = 0.0024876 k( 311) = ( 0.1428571 0.1428571 0.5000000), wk = 0.0024876 k( 312) = ( 0.1375661 0.1375661 0.5000000), wk = 0.0024876 k( 313) = ( 0.1322751 0.1322751 0.5000000), wk = 0.0024876 k( 314) = ( 0.1269841 0.1269841 0.5000000), wk = 0.0024876 k( 315) = ( 0.1216931 0.1216931 0.5000000), wk = 0.0024876 k( 316) = ( 0.1164021 0.1164021 0.5000000), wk = 0.0024876 k( 317) = ( 0.1111111 0.1111111 0.5000000), wk = 0.0024876 k( 318) = ( 0.1058201 0.1058201 0.5000000), wk = 0.0024876 k( 319) = ( 0.1005291 0.1005291 0.5000000), wk = 0.0024876 k( 320) = ( 0.0952381 0.0952381 0.5000000), wk = 0.0024876 k( 321) = ( 0.0899471 0.0899471 0.5000000), wk = 0.0024876 k( 322) = ( 0.0846561 0.0846561 0.5000000), wk = 0.0024876 k( 323) = ( 0.0793651 0.0793651 0.5000000), wk = 0.0024876 k( 324) = ( 0.0740741 0.0740741 0.5000000), wk = 0.0024876 k( 325) = ( 0.0687831 0.0687831 0.5000000), wk = 0.0024876 k( 326) = ( 0.0634921 0.0634921 0.5000000), wk = 0.0024876 k( 327) = ( 0.0582011 0.0582011 0.5000000), wk = 0.0024876 k( 328) = ( 0.0529101 0.0529100 0.5000000), wk = 0.0024876 k( 329) = ( 0.0476191 0.0476190 0.5000000), wk = 0.0024876 k( 330) = ( 0.0423280 0.0423280 0.5000000), wk = 0.0024876 k( 331) = ( 0.0370370 0.0370370 0.5000000), wk = 0.0024876 k( 332) = ( 0.0317460 0.0317460 0.5000000), wk = 0.0024876 k( 333) = ( 0.0264550 0.0264550 0.5000000), wk = 0.0024876 k( 334) = ( 0.0211640 0.0211640 0.5000000), wk = 0.0024876 k( 335) = ( 0.0158730 0.0158730 0.5000000), wk = 0.0024876 k( 336) = ( 0.0105820 0.0105820 0.5000000), wk = 0.0024876 k( 337) = ( 0.0052910 0.0052910 0.5000000), wk = 0.0024876 k( 338) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0024876 k( 339) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0024876 k( 340) = ( 0.5000000 0.0000000 0.4838710), wk = 0.0024876 k( 341) = ( 0.5000000 0.0000000 0.4677419), wk = 0.0024876 k( 342) = ( 0.5000000 0.0000000 0.4516129), wk = 0.0024876 k( 343) = ( 0.5000000 0.0000000 0.4354839), wk = 0.0024876 k( 344) = ( 0.5000000 0.0000000 0.4193548), wk = 0.0024876 k( 345) = ( 0.5000000 0.0000000 0.4032258), wk = 0.0024876 k( 346) = ( 0.5000000 0.0000000 0.3870968), wk = 0.0024876 k( 347) = ( 0.5000000 0.0000000 0.3709677), wk = 0.0024876 k( 348) = ( 0.5000000 0.0000000 0.3548387), wk = 0.0024876 k( 349) = ( 0.5000000 0.0000000 0.3387097), wk = 0.0024876 k( 350) = ( 0.5000000 0.0000000 0.3225807), wk = 0.0024876 k( 351) = ( 0.5000000 0.0000000 0.3064516), wk = 0.0024876 k( 352) = ( 0.5000000 0.0000000 0.2903226), wk = 0.0024876 k( 353) = ( 0.5000000 0.0000000 0.2741936), wk = 0.0024876 k( 354) = ( 0.5000000 0.0000000 0.2580645), wk = 0.0024876 k( 355) = ( 0.5000000 0.0000000 0.2419355), wk = 0.0024876 k( 356) = ( 0.5000000 0.0000000 0.2258064), wk = 0.0024876 k( 357) = ( 0.5000000 0.0000000 0.2096774), wk = 0.0024876 k( 358) = ( 0.5000000 0.0000000 0.1935484), wk = 0.0024876 k( 359) = ( 0.5000000 0.0000000 0.1774194), wk = 0.0024876 k( 360) = ( 0.5000000 0.0000000 0.1612903), wk = 0.0024876 k( 361) = ( 0.5000000 0.0000000 0.1451613), wk = 0.0024876 k( 362) = ( 0.5000000 0.0000000 0.1290323), wk = 0.0024876 k( 363) = ( 0.5000000 0.0000000 0.1129032), wk = 0.0024876 k( 364) = ( 0.5000000 0.0000000 0.0967742), wk = 0.0024876 k( 365) = ( 0.5000000 0.0000000 0.0806452), wk = 0.0024876 k( 366) = ( 0.5000000 0.0000000 0.0645161), wk = 0.0024876 k( 367) = ( 0.5000000 0.0000000 0.0483871), wk = 0.0024876 k( 368) = ( 0.5000000 0.0000000 0.0322581), wk = 0.0024876 k( 369) = ( 0.5000000 0.0000000 0.0161290), wk = 0.0024876 k( 370) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0024876 k( 371) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0024876 k( 372) = ( 0.3333333 0.3333333 0.0161290), wk = 0.0024876 k( 373) = ( 0.3333333 0.3333333 0.0322581), wk = 0.0024876 k( 374) = ( 0.3333333 0.3333333 0.0483871), wk = 0.0024876 k( 375) = ( 0.3333333 0.3333333 0.0645161), wk = 0.0024876 k( 376) = ( 0.3333333 0.3333333 0.0806452), wk = 0.0024876 k( 377) = ( 0.3333333 0.3333333 0.0967742), wk = 0.0024876 k( 378) = ( 0.3333333 0.3333333 0.1129032), wk = 0.0024876 k( 379) = ( 0.3333333 0.3333333 0.1290323), wk = 0.0024876 k( 380) = ( 0.3333333 0.3333333 0.1451613), wk = 0.0024876 k( 381) = ( 0.3333333 0.3333333 0.1612903), wk = 0.0024876 k( 382) = ( 0.3333333 0.3333333 0.1774194), wk = 0.0024876 k( 383) = ( 0.3333333 0.3333333 0.1935484), wk = 0.0024876 k( 384) = ( 0.3333333 0.3333333 0.2096774), wk = 0.0024876 k( 385) = ( 0.3333333 0.3333333 0.2258064), wk = 0.0024876 k( 386) = ( 0.3333333 0.3333333 0.2419355), wk = 0.0024876 k( 387) = ( 0.3333333 0.3333333 0.2580645), wk = 0.0024876 k( 388) = ( 0.3333333 0.3333333 0.2741936), wk = 0.0024876 k( 389) = ( 0.3333333 0.3333333 0.2903226), wk = 0.0024876 k( 390) = ( 0.3333333 0.3333333 0.3064516), wk = 0.0024876 k( 391) = ( 0.3333333 0.3333333 0.3225807), wk = 0.0024876 k( 392) = ( 0.3333333 0.3333333 0.3387097), wk = 0.0024876 k( 393) = ( 0.3333333 0.3333333 0.3548387), wk = 0.0024876 k( 394) = ( 0.3333333 0.3333333 0.3709677), wk = 0.0024876 k( 395) = ( 0.3333333 0.3333333 0.3870968), wk = 0.0024876 k( 396) = ( 0.3333333 0.3333333 0.4032258), wk = 0.0024876 k( 397) = ( 0.3333333 0.3333333 0.4193548), wk = 0.0024876 k( 398) = ( 0.3333333 0.3333333 0.4354839), wk = 0.0024876 k( 399) = ( 0.3333333 0.3333333 0.4516129), wk = 0.0024876 k( 400) = ( 0.3333333 0.3333333 0.4677419), wk = 0.0024876 k( 401) = ( 0.3333333 0.3333333 0.4838710), wk = 0.0024876 k( 402) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0024876 Dense grid: 21505 G-vectors FFT dimensions: ( 32, 32, 50) Smooth grid: 6453 G-vectors FFT dimensions: ( 24, 24, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 44, 18) NL pseudopotentials 0.02 Mb ( 22, 68) Each V/rho on FFT grid 0.03 Mb ( 2048) Each G-vector array 0.00 Mb ( 599) G-vector shells 0.00 Mb ( 292) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.05 Mb ( 44, 72) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.04 Mb ( 68, 2, 18) The potential is recalculated from file : ./Sb.save/charge-density.dat Starting wfc are 16 randomized atomic wfcs + 2 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.0 secs Computing kpt #: 2 total cpu time spent up to now is 2.0 secs Computing kpt #: 3 total cpu time spent up to now is 2.1 secs Computing kpt #: 4 total cpu time spent up to now is 2.1 secs Computing kpt #: 5 total cpu time spent up to now is 2.2 secs Computing kpt #: 6 total cpu time spent up to now is 2.3 secs Computing kpt #: 7 total cpu time spent up to now is 2.3 secs Computing kpt #: 8 total cpu time spent up to now is 2.4 secs Computing kpt #: 9 total cpu time spent up to now is 2.5 secs Computing kpt #: 10 total cpu time spent up to now is 2.5 secs Computing kpt #: 11 total cpu time spent up to now is 2.6 secs Computing kpt #: 12 total cpu time spent up to now is 2.7 secs Computing kpt #: 13 total cpu time spent up to now is 2.7 secs Computing kpt #: 14 total cpu time spent up to now is 2.8 secs Computing kpt #: 15 total cpu time spent up to now is 2.9 secs Computing kpt #: 16 total cpu time spent up to now is 2.9 secs Computing kpt #: 17 total cpu time spent up to now is 3.0 secs Computing kpt #: 18 total cpu time spent up to now is 3.0 secs Computing kpt #: 19 total cpu time spent up to now is 3.1 secs Computing kpt #: 20 total cpu time spent up to now is 3.2 secs Computing kpt #: 21 total cpu time spent up to now is 3.2 secs Computing kpt #: 22 total cpu time spent up to now is 3.3 secs Computing kpt #: 23 total cpu time spent up to now is 3.3 secs Computing kpt #: 24 total cpu time spent up to now is 3.4 secs Computing kpt #: 25 total cpu time spent up to now is 3.4 secs Computing kpt #: 26 total cpu time spent up to now is 3.5 secs Computing kpt #: 27 total cpu time spent up to now is 3.6 secs Computing kpt #: 28 total cpu time spent up to now is 3.6 secs Computing kpt #: 29 total cpu time spent up to now is 3.7 secs Computing kpt #: 30 total cpu time spent up to now is 3.7 secs Computing kpt #: 31 total cpu time spent up to now is 3.8 secs Computing kpt #: 32 total cpu time spent up to now is 3.9 secs Computing kpt #: 33 total cpu time spent up to now is 3.9 secs Computing kpt #: 34 total cpu time spent up to now is 4.0 secs Computing kpt #: 35 total cpu time spent up to now is 4.0 secs Computing kpt #: 36 total cpu time spent up to now is 4.1 secs Computing kpt #: 37 total cpu time spent up to now is 4.2 secs Computing kpt #: 38 total cpu time spent up to now is 4.2 secs Computing kpt #: 39 total cpu time spent up to now is 4.3 secs Computing kpt #: 40 total cpu time spent up to now is 4.3 secs Computing kpt #: 41 total cpu time spent up to now is 4.4 secs Computing kpt #: 42 total cpu time spent up to now is 4.5 secs Computing kpt #: 43 total cpu time spent up to now is 4.5 secs Computing kpt #: 44 total cpu time spent up to now is 4.6 secs Computing kpt #: 45 total cpu time spent up to now is 4.6 secs Computing kpt #: 46 total cpu time spent up to now is 4.7 secs Computing kpt #: 47 total cpu time spent up to now is 5.1 secs Computing kpt #: 48 total cpu time spent up to now is 5.1 secs Computing kpt #: 49 total cpu time spent up to now is 5.2 secs Computing kpt #: 50 total cpu time spent up to now is 5.2 secs Computing kpt #: 51 total cpu time spent up to now is 5.3 secs Computing kpt #: 52 total cpu time spent up to now is 5.3 secs Computing kpt #: 53 total cpu time spent up to now is 5.4 secs Computing kpt #: 54 total cpu time spent up to now is 5.5 secs Computing kpt #: 55 total cpu time spent up to now is 5.5 secs Computing kpt #: 56 total cpu time spent up to now is 5.6 secs Computing kpt #: 57 total cpu time spent up to now is 5.6 secs Computing kpt #: 58 total cpu time spent up to now is 5.7 secs Computing kpt #: 59 total cpu time spent up to now is 5.7 secs Computing kpt #: 60 total cpu time spent up to now is 5.8 secs Computing kpt #: 61 total cpu time spent up to now is 5.8 secs Computing kpt #: 62 total cpu time spent up to now is 5.9 secs Computing kpt #: 63 total cpu time spent up to now is 5.9 secs Computing kpt #: 64 total cpu time spent up to now is 6.0 secs Computing kpt #: 65 total cpu time spent up to now is 6.1 secs Computing kpt #: 66 total cpu time spent up to now is 6.1 secs Computing kpt #: 67 total cpu time spent up to now is 6.2 secs Computing kpt #: 68 total cpu time spent up to now is 6.2 secs Computing kpt #: 69 total cpu time spent up to now is 6.3 secs Computing kpt #: 70 total cpu time spent up to now is 6.4 secs Computing kpt #: 71 total cpu time spent up to now is 6.4 secs Computing kpt #: 72 total cpu time spent up to now is 6.5 secs Computing kpt #: 73 total cpu time spent up to now is 6.5 secs Computing kpt #: 74 total cpu time spent up to now is 6.6 secs Computing kpt #: 75 total cpu time spent up to now is 6.6 secs Computing kpt #: 76 total cpu time spent up to now is 6.7 secs Computing kpt #: 77 total cpu time spent up to now is 6.7 secs Computing kpt #: 78 total cpu time spent up to now is 6.8 secs Computing kpt #: 79 total cpu time spent up to now is 6.8 secs Computing kpt #: 80 total cpu time spent up to now is 6.9 secs Computing kpt #: 81 total cpu time spent up to now is 7.0 secs Computing kpt #: 82 total cpu time spent up to now is 7.0 secs Computing kpt #: 83 total cpu time spent up to now is 7.1 secs Computing kpt #: 84 total cpu time spent up to now is 7.1 secs Computing kpt #: 85 total cpu time spent up to now is 7.2 secs Computing kpt #: 86 total cpu time spent up to now is 7.2 secs Computing kpt #: 87 total cpu time spent up to now is 7.3 secs Computing kpt #: 88 total cpu time spent up to now is 7.3 secs Computing kpt #: 89 total cpu time spent up to now is 7.4 secs Computing kpt #: 90 total cpu time spent up to now is 7.4 secs Computing kpt #: 91 total cpu time spent up to now is 7.5 secs Computing kpt #: 92 total cpu time spent up to now is 7.5 secs Computing kpt #: 93 total cpu time spent up to now is 7.6 secs Computing kpt #: 94 total cpu time spent up to now is 7.7 secs Computing kpt #: 95 total cpu time spent up to now is 7.7 secs Computing kpt #: 96 total cpu time spent up to now is 7.8 secs Computing kpt #: 97 total cpu time spent up to now is 7.8 secs Computing kpt #: 98 total cpu time spent up to now is 7.9 secs Computing kpt #: 99 total cpu time spent up to now is 7.9 secs Computing kpt #: 100 total cpu time spent up to now is 8.0 secs Computing kpt #: 101 total cpu time spent up to now is 8.0 secs Computing kpt #: 102 total cpu time spent up to now is 8.1 secs Computing kpt #: 103 total cpu time spent up to now is 8.1 secs Computing kpt #: 104 total cpu time spent up to now is 8.2 secs Computing kpt #: 105 total cpu time spent up to now is 8.2 secs Computing kpt #: 106 total cpu time spent up to now is 8.3 secs Computing kpt #: 107 total cpu time spent up to now is 8.4 secs Computing kpt #: 108 total cpu time spent up to now is 8.4 secs Computing kpt #: 109 total cpu time spent up to now is 8.5 secs Computing kpt #: 110 total cpu time spent up to now is 8.5 secs Computing kpt #: 111 total cpu time spent up to now is 8.6 secs Computing kpt #: 112 total cpu time spent up to now is 8.6 secs Computing kpt #: 113 total cpu time spent up to now is 8.7 secs Computing kpt #: 114 total cpu time spent up to now is 8.7 secs Computing kpt #: 115 total cpu time spent up to now is 8.8 secs Computing kpt #: 116 total cpu time spent up to now is 8.9 secs Computing kpt #: 117 total cpu time spent up to now is 8.9 secs Computing kpt #: 118 total cpu time spent up to now is 9.0 secs Computing kpt #: 119 total cpu time spent up to now is 9.0 secs Computing kpt #: 120 total cpu time spent up to now is 9.1 secs Computing kpt #: 121 total cpu time spent up to now is 9.2 secs Computing kpt #: 122 total cpu time spent up to now is 9.2 secs Computing kpt #: 123 total cpu time spent up to now is 9.3 secs Computing kpt #: 124 total cpu time spent up to now is 9.4 secs Computing kpt #: 125 total cpu time spent up to now is 9.5 secs Computing kpt #: 126 total cpu time spent up to now is 9.5 secs Computing kpt #: 127 total cpu time spent up to now is 9.6 secs Computing kpt #: 128 total cpu time spent up to now is 9.7 secs Computing kpt #: 129 total cpu time spent up to now is 9.8 secs Computing kpt #: 130 total cpu time spent up to now is 9.8 secs Computing kpt #: 131 total cpu time spent up to now is 9.9 secs Computing kpt #: 132 total cpu time spent up to now is 10.0 secs Computing kpt #: 133 total cpu time spent up to now is 10.1 secs Computing kpt #: 134 total cpu time spent up to now is 10.1 secs Computing kpt #: 135 total cpu time spent up to now is 10.2 secs Computing kpt #: 136 total cpu time spent up to now is 10.3 secs Computing kpt #: 137 total cpu time spent up to now is 10.4 secs Computing kpt #: 138 total cpu time spent up to now is 10.4 secs Computing kpt #: 139 total cpu time spent up to now is 10.5 secs Computing kpt #: 140 total cpu time spent up to now is 10.6 secs Computing kpt #: 141 total cpu time spent up to now is 10.7 secs Computing kpt #: 142 total cpu time spent up to now is 10.8 secs Computing kpt #: 143 total cpu time spent up to now is 10.8 secs Computing kpt #: 144 total cpu time spent up to now is 10.9 secs Computing kpt #: 145 total cpu time spent up to now is 10.9 secs Computing kpt #: 146 total cpu time spent up to now is 11.0 secs Computing kpt #: 147 total cpu time spent up to now is 11.1 secs Computing kpt #: 148 total cpu time spent up to now is 11.1 secs Computing kpt #: 149 total cpu time spent up to now is 11.2 secs Computing kpt #: 150 total cpu time spent up to now is 11.2 secs Computing kpt #: 151 total cpu time spent up to now is 11.3 secs Computing kpt #: 152 total cpu time spent up to now is 11.4 secs Computing kpt #: 153 total cpu time spent up to now is 11.4 secs Computing kpt #: 154 total cpu time spent up to now is 11.5 secs Computing kpt #: 155 total cpu time spent up to now is 11.5 secs Computing kpt #: 156 total cpu time spent up to now is 11.6 secs Computing kpt #: 157 total cpu time spent up to now is 11.6 secs Computing kpt #: 158 total cpu time spent up to now is 11.7 secs Computing kpt #: 159 total cpu time spent up to now is 11.8 secs Computing kpt #: 160 total cpu time spent up to now is 11.8 secs Computing kpt #: 161 total cpu time spent up to now is 11.9 secs Computing kpt #: 162 total cpu time spent up to now is 11.9 secs Computing kpt #: 163 total cpu time spent up to now is 12.0 secs Computing kpt #: 164 total cpu time spent up to now is 12.0 secs Computing kpt #: 165 total cpu time spent up to now is 12.1 secs Computing kpt #: 166 total cpu time spent up to now is 12.2 secs Computing kpt #: 167 total cpu time spent up to now is 12.2 secs Computing kpt #: 168 total cpu time spent up to now is 12.3 secs Computing kpt #: 169 total cpu time spent up to now is 12.3 secs Computing kpt #: 170 total cpu time spent up to now is 12.4 secs Computing kpt #: 171 total cpu time spent up to now is 12.5 secs Computing kpt #: 172 total cpu time spent up to now is 12.5 secs Computing kpt #: 173 total cpu time spent up to now is 12.6 secs Computing kpt #: 174 total cpu time spent up to now is 12.7 secs Computing kpt #: 175 total cpu time spent up to now is 12.7 secs Computing kpt #: 176 total cpu time spent up to now is 12.8 secs Computing kpt #: 177 total cpu time spent up to now is 12.8 secs Computing kpt #: 178 total cpu time spent up to now is 12.9 secs Computing kpt #: 179 total cpu time spent up to now is 13.0 secs Computing kpt #: 180 total cpu time spent up to now is 13.0 secs Computing kpt #: 181 total cpu time spent up to now is 13.1 secs Computing kpt #: 182 total cpu time spent up to now is 13.2 secs Computing kpt #: 183 total cpu time spent up to now is 13.3 secs Computing kpt #: 184 total cpu time spent up to now is 13.4 secs Computing kpt #: 185 total cpu time spent up to now is 13.4 secs Computing kpt #: 186 total cpu time spent up to now is 13.5 secs Computing kpt #: 187 total cpu time spent up to now is 13.6 secs Computing kpt #: 188 total cpu time spent up to now is 13.6 secs Computing kpt #: 189 total cpu time spent up to now is 13.7 secs Computing kpt #: 190 total cpu time spent up to now is 13.8 secs Computing kpt #: 191 total cpu time spent up to now is 13.9 secs Computing kpt #: 192 total cpu time spent up to now is 13.9 secs Computing kpt #: 193 total cpu time spent up to now is 14.0 secs Computing kpt #: 194 total cpu time spent up to now is 14.1 secs Computing kpt #: 195 total cpu time spent up to now is 14.2 secs Computing kpt #: 196 total cpu time spent up to now is 14.2 secs Computing kpt #: 197 total cpu time spent up to now is 14.3 secs Computing kpt #: 198 total cpu time spent up to now is 14.4 secs Computing kpt #: 199 total cpu time spent up to now is 14.4 secs Computing kpt #: 200 total cpu time spent up to now is 14.5 secs Computing kpt #: 201 total cpu time spent up to now is 14.5 secs Computing kpt #: 202 total cpu time spent up to now is 14.6 secs Computing kpt #: 203 total cpu time spent up to now is 14.6 secs Computing kpt #: 204 total cpu time spent up to now is 14.7 secs Computing kpt #: 205 total cpu time spent up to now is 15.2 secs Computing kpt #: 206 total cpu time spent up to now is 15.3 secs Computing kpt #: 207 total cpu time spent up to now is 15.3 secs Computing kpt #: 208 total cpu time spent up to now is 15.4 secs Computing kpt #: 209 total cpu time spent up to now is 15.5 secs Computing kpt #: 210 total cpu time spent up to now is 15.5 secs Computing kpt #: 211 total cpu time spent up to now is 15.6 secs Computing kpt #: 212 total cpu time spent up to now is 15.6 secs Computing kpt #: 213 total cpu time spent up to now is 15.7 secs Computing kpt #: 214 total cpu time spent up to now is 15.7 secs Computing kpt #: 215 total cpu time spent up to now is 15.8 secs Computing kpt #: 216 total cpu time spent up to now is 15.9 secs Computing kpt #: 217 total cpu time spent up to now is 15.9 secs Computing kpt #: 218 total cpu time spent up to now is 16.0 secs Computing kpt #: 219 total cpu time spent up to now is 16.0 secs Computing kpt #: 220 total cpu time spent up to now is 16.1 secs Computing kpt #: 221 total cpu time spent up to now is 16.1 secs Computing kpt #: 222 total cpu time spent up to now is 16.2 secs Computing kpt #: 223 total cpu time spent up to now is 16.2 secs Computing kpt #: 224 total cpu time spent up to now is 16.3 secs Computing kpt #: 225 total cpu time spent up to now is 16.4 secs Computing kpt #: 226 total cpu time spent up to now is 16.4 secs Computing kpt #: 227 total cpu time spent up to now is 16.5 secs Computing kpt #: 228 total cpu time spent up to now is 16.5 secs Computing kpt #: 229 total cpu time spent up to now is 16.6 secs Computing kpt #: 230 total cpu time spent up to now is 16.7 secs Computing kpt #: 231 total cpu time spent up to now is 16.7 secs Computing kpt #: 232 total cpu time spent up to now is 16.8 secs Computing kpt #: 233 total cpu time spent up to now is 16.9 secs Computing kpt #: 234 total cpu time spent up to now is 16.9 secs Computing kpt #: 235 total cpu time spent up to now is 17.0 secs Computing kpt #: 236 total cpu time spent up to now is 17.1 secs Computing kpt #: 237 total cpu time spent up to now is 17.1 secs Computing kpt #: 238 total cpu time spent up to now is 17.2 secs Computing kpt #: 239 total cpu time spent up to now is 17.3 secs Computing kpt #: 240 total cpu time spent up to now is 17.3 secs Computing kpt #: 241 total cpu time spent up to now is 17.4 secs Computing kpt #: 242 total cpu time spent up to now is 17.5 secs Computing kpt #: 243 total cpu time spent up to now is 17.5 secs Computing kpt #: 244 total cpu time spent up to now is 17.6 secs Computing kpt #: 245 total cpu time spent up to now is 17.7 secs Computing kpt #: 246 total cpu time spent up to now is 17.8 secs Computing kpt #: 247 total cpu time spent up to now is 17.9 secs Computing kpt #: 248 total cpu time spent up to now is 18.0 secs Computing kpt #: 249 total cpu time spent up to now is 18.1 secs Computing kpt #: 250 total cpu time spent up to now is 18.2 secs Computing kpt #: 251 total cpu time spent up to now is 18.3 secs Computing kpt #: 252 total cpu time spent up to now is 18.3 secs Computing kpt #: 253 total cpu time spent up to now is 18.5 secs Computing kpt #: 254 total cpu time spent up to now is 18.6 secs Computing kpt #: 255 total cpu time spent up to now is 18.7 secs Computing kpt #: 256 total cpu time spent up to now is 18.8 secs Computing kpt #: 257 total cpu time spent up to now is 19.0 secs Computing kpt #: 258 total cpu time spent up to now is 19.1 secs Computing kpt #: 259 total cpu time spent up to now is 19.2 secs Computing kpt #: 260 total cpu time spent up to now is 19.3 secs Computing kpt #: 261 total cpu time spent up to now is 19.4 secs Computing kpt #: 262 total cpu time spent up to now is 19.5 secs Computing kpt #: 263 total cpu time spent up to now is 19.6 secs Computing kpt #: 264 total cpu time spent up to now is 19.7 secs Computing kpt #: 265 total cpu time spent up to now is 19.8 secs Computing kpt #: 266 total cpu time spent up to now is 19.9 secs Computing kpt #: 267 total cpu time spent up to now is 20.0 secs Computing kpt #: 268 total cpu time spent up to now is 20.1 secs Computing kpt #: 269 total cpu time spent up to now is 20.2 secs Computing kpt #: 270 total cpu time spent up to now is 20.3 secs Computing kpt #: 271 total cpu time spent up to now is 20.4 secs Computing kpt #: 272 total cpu time spent up to now is 20.6 secs Computing kpt #: 273 total cpu time spent up to now is 20.7 secs Computing kpt #: 274 total cpu time spent up to now is 20.8 secs Computing kpt #: 275 total cpu time spent up to now is 21.0 secs Computing kpt #: 276 total cpu time spent up to now is 21.1 secs Computing kpt #: 277 total cpu time spent up to now is 21.2 secs Computing kpt #: 278 total cpu time spent up to now is 21.4 secs Computing kpt #: 279 total cpu time spent up to now is 21.5 secs Computing kpt #: 280 total cpu time spent up to now is 21.6 secs Computing kpt #: 281 total cpu time spent up to now is 21.7 secs Computing kpt #: 282 total cpu time spent up to now is 21.8 secs Computing kpt #: 283 total cpu time spent up to now is 21.9 secs Computing kpt #: 284 total cpu time spent up to now is 22.0 secs Computing kpt #: 285 total cpu time spent up to now is 22.1 secs Computing kpt #: 286 total cpu time spent up to now is 22.2 secs Computing kpt #: 287 total cpu time spent up to now is 22.3 secs Computing kpt #: 288 total cpu time spent up to now is 22.4 secs Computing kpt #: 289 total cpu time spent up to now is 22.4 secs Computing kpt #: 290 total cpu time spent up to now is 22.5 secs Computing kpt #: 291 total cpu time spent up to now is 22.6 secs Computing kpt #: 292 total cpu time spent up to now is 22.7 secs Computing kpt #: 293 total cpu time spent up to now is 22.8 secs Computing kpt #: 294 total cpu time spent up to now is 22.9 secs Computing kpt #: 295 total cpu time spent up to now is 22.9 secs Computing kpt #: 296 total cpu time spent up to now is 23.0 secs Computing kpt #: 297 total cpu time spent up to now is 23.1 secs Computing kpt #: 298 total cpu time spent up to now is 23.2 secs Computing kpt #: 299 total cpu time spent up to now is 23.3 secs Computing kpt #: 300 total cpu time spent up to now is 23.3 secs Computing kpt #: 301 total cpu time spent up to now is 23.4 secs Computing kpt #: 302 total cpu time spent up to now is 23.5 secs Computing kpt #: 303 total cpu time spent up to now is 23.5 secs Computing kpt #: 304 total cpu time spent up to now is 23.6 secs Computing kpt #: 305 total cpu time spent up to now is 23.7 secs Computing kpt #: 306 total cpu time spent up to now is 23.8 secs Computing kpt #: 307 total cpu time spent up to now is 23.8 secs Computing kpt #: 308 total cpu time spent up to now is 23.9 secs Computing kpt #: 309 total cpu time spent up to now is 24.0 secs Computing kpt #: 310 total cpu time spent up to now is 24.0 secs Computing kpt #: 311 total cpu time spent up to now is 24.1 secs Computing kpt #: 312 total cpu time spent up to now is 24.2 secs Computing kpt #: 313 total cpu time spent up to now is 24.3 secs Computing kpt #: 314 total cpu time spent up to now is 24.3 secs Computing kpt #: 315 total cpu time spent up to now is 24.4 secs Computing kpt #: 316 total cpu time spent up to now is 24.5 secs Computing kpt #: 317 total cpu time spent up to now is 24.6 secs Computing kpt #: 318 total cpu time spent up to now is 24.6 secs Computing kpt #: 319 total cpu time spent up to now is 24.7 secs Computing kpt #: 320 total cpu time spent up to now is 24.8 secs Computing kpt #: 321 total cpu time spent up to now is 24.9 secs Computing kpt #: 322 total cpu time spent up to now is 24.9 secs Computing kpt #: 323 total cpu time spent up to now is 25.0 secs Computing kpt #: 324 total cpu time spent up to now is 25.1 secs Computing kpt #: 325 total cpu time spent up to now is 25.2 secs Computing kpt #: 326 total cpu time spent up to now is 25.3 secs Computing kpt #: 327 total cpu time spent up to now is 25.4 secs Computing kpt #: 328 total cpu time spent up to now is 25.4 secs Computing kpt #: 329 total cpu time spent up to now is 25.5 secs Computing kpt #: 330 total cpu time spent up to now is 25.6 secs Computing kpt #: 331 total cpu time spent up to now is 25.8 secs Computing kpt #: 332 total cpu time spent up to now is 25.9 secs Computing kpt #: 333 total cpu time spent up to now is 26.1 secs Computing kpt #: 334 total cpu time spent up to now is 26.2 secs Computing kpt #: 335 total cpu time spent up to now is 26.3 secs Computing kpt #: 336 total cpu time spent up to now is 26.4 secs Computing kpt #: 337 total cpu time spent up to now is 26.5 secs Computing kpt #: 338 total cpu time spent up to now is 26.6 secs Computing kpt #: 339 total cpu time spent up to now is 26.6 secs Computing kpt #: 340 total cpu time spent up to now is 26.7 secs Computing kpt #: 341 total cpu time spent up to now is 26.8 secs Computing kpt #: 342 total cpu time spent up to now is 26.9 secs Computing kpt #: 343 total cpu time spent up to now is 26.9 secs Computing kpt #: 344 total cpu time spent up to now is 27.0 secs Computing kpt #: 345 total cpu time spent up to now is 27.1 secs Computing kpt #: 346 total cpu time spent up to now is 27.2 secs Computing kpt #: 347 total cpu time spent up to now is 27.2 secs Computing kpt #: 348 total cpu time spent up to now is 27.3 secs Computing kpt #: 349 total cpu time spent up to now is 27.4 secs Computing kpt #: 350 total cpu time spent up to now is 27.4 secs Computing kpt #: 351 total cpu time spent up to now is 27.5 secs Computing kpt #: 352 total cpu time spent up to now is 27.6 secs Computing kpt #: 353 total cpu time spent up to now is 27.7 secs Computing kpt #: 354 total cpu time spent up to now is 27.7 secs Computing kpt #: 355 total cpu time spent up to now is 27.8 secs Computing kpt #: 356 total cpu time spent up to now is 27.8 secs Computing kpt #: 357 total cpu time spent up to now is 27.9 secs Computing kpt #: 358 total cpu time spent up to now is 28.0 secs Computing kpt #: 359 total cpu time spent up to now is 28.0 secs Computing kpt #: 360 total cpu time spent up to now is 28.1 secs Computing kpt #: 361 total cpu time spent up to now is 28.1 secs Computing kpt #: 362 total cpu time spent up to now is 28.2 secs Computing kpt #: 363 total cpu time spent up to now is 28.2 secs Computing kpt #: 364 total cpu time spent up to now is 28.3 secs Computing kpt #: 365 total cpu time spent up to now is 28.4 secs Computing kpt #: 366 total cpu time spent up to now is 28.4 secs Computing kpt #: 367 total cpu time spent up to now is 28.5 secs Computing kpt #: 368 total cpu time spent up to now is 28.5 secs Computing kpt #: 369 total cpu time spent up to now is 28.6 secs Computing kpt #: 370 total cpu time spent up to now is 28.6 secs Computing kpt #: 371 total cpu time spent up to now is 28.7 secs Computing kpt #: 372 total cpu time spent up to now is 28.8 secs Computing kpt #: 373 total cpu time spent up to now is 28.8 secs Computing kpt #: 374 total cpu time spent up to now is 28.9 secs Computing kpt #: 375 total cpu time spent up to now is 28.9 secs Computing kpt #: 376 total cpu time spent up to now is 29.0 secs Computing kpt #: 377 total cpu time spent up to now is 29.0 secs Computing kpt #: 378 total cpu time spent up to now is 29.1 secs Computing kpt #: 379 total cpu time spent up to now is 29.1 secs Computing kpt #: 380 total cpu time spent up to now is 29.2 secs Computing kpt #: 381 total cpu time spent up to now is 29.2 secs Computing kpt #: 382 total cpu time spent up to now is 29.3 secs Computing kpt #: 383 total cpu time spent up to now is 29.3 secs Computing kpt #: 384 total cpu time spent up to now is 29.4 secs Computing kpt #: 385 total cpu time spent up to now is 29.4 secs Computing kpt #: 386 total cpu time spent up to now is 29.5 secs Computing kpt #: 387 total cpu time spent up to now is 29.5 secs Computing kpt #: 388 total cpu time spent up to now is 29.6 secs Computing kpt #: 389 total cpu time spent up to now is 29.6 secs Computing kpt #: 390 total cpu time spent up to now is 29.7 secs Computing kpt #: 391 total cpu time spent up to now is 29.7 secs Computing kpt #: 392 total cpu time spent up to now is 30.2 secs Computing kpt #: 393 total cpu time spent up to now is 30.2 secs Computing kpt #: 394 total cpu time spent up to now is 30.3 secs Computing kpt #: 395 total cpu time spent up to now is 30.3 secs Computing kpt #: 396 total cpu time spent up to now is 30.4 secs Computing kpt #: 397 total cpu time spent up to now is 30.5 secs Computing kpt #: 398 total cpu time spent up to now is 30.5 secs Computing kpt #: 399 total cpu time spent up to now is 30.6 secs Computing kpt #: 400 total cpu time spent up to now is 30.7 secs Computing kpt #: 401 total cpu time spent up to now is 30.8 secs Computing kpt #: 402 total cpu time spent up to now is 31.0 secs ethr = 1.00E-07, avg # of iterations = 17.8 total cpu time spent up to now is 31.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 797 PWs) bands (ev): -4.6095 -4.6095 -0.0414 -0.0414 2.6608 2.6608 11.9725 11.9725 12.6727 12.6727 13.6377 13.6377 14.5911 14.5911 15.5842 15.5842 16.6127 16.6127 k = 0.0091 0.0052-0.0000 ( 797 PWs) bands (ev): -4.6080 -4.6080 -0.0401 -0.0401 2.6623 2.6623 11.9610 11.9610 12.6546 12.6546 13.6404 13.6404 14.5873 14.5873 15.5810 15.5810 16.6256 16.6256 k = 0.0182 0.0105-0.0000 ( 789 PWs) bands (ev): -4.6035 -4.6035 -0.0362 -0.0362 2.6671 2.6671 11.9262 11.9262 12.6029 12.6029 13.6466 13.6466 14.5762 14.5762 15.5713 15.5713 16.6636 16.6636 k = 0.0273 0.0157-0.0000 ( 789 PWs) bands (ev): -4.5959 -4.5959 -0.0296 -0.0296 2.6749 2.6749 11.8676 11.8676 12.5241 12.5241 13.6521 13.6521 14.5587 14.5587 15.5554 15.5554 16.7243 16.7243 k = 0.0364 0.0210-0.0000 ( 789 PWs) bands (ev): -4.5854 -4.5854 -0.0205 -0.0205 2.6859 2.6859 11.7841 11.7841 12.4267 12.4267 13.6516 13.6516 14.5361 14.5361 15.5333 15.5333 16.8036 16.8036 k = 0.0455 0.0262-0.0000 ( 793 PWs) bands (ev): -4.5719 -4.5719 -0.0087 -0.0087 2.7000 2.7000 11.6751 11.6751 12.3189 12.3189 13.6402 13.6402 14.5106 14.5106 15.5055 15.5055 16.8954 16.8954 k = 0.0545 0.0315-0.0000 ( 793 PWs) bands (ev): -4.5554 -4.5554 0.0057 0.0057 2.7172 2.7172 11.5406 11.5406 12.2071 12.2071 13.6139 13.6139 14.4842 14.4842 15.4720 15.4720 16.9903 16.9903 k = 0.0636 0.0367-0.0000 ( 795 PWs) bands (ev): -4.5359 -4.5359 0.0226 0.0226 2.7375 2.7375 11.3822 11.3822 12.0955 12.0955 13.5701 13.5701 14.4588 14.4588 15.4328 15.4328 17.0727 17.0727 k = 0.0727 0.0420-0.0000 ( 797 PWs) bands (ev): -4.5134 -4.5134 0.0421 0.0421 2.7610 2.7610 11.2030 11.2030 11.9855 11.9855 13.5080 13.5080 14.4352 14.4352 15.3881 15.3881 17.1176 17.1176 k = 0.0818 0.0472-0.0000 ( 801 PWs) bands (ev): -4.4879 -4.4879 0.0642 0.0642 2.7875 2.7875 11.0067 11.0067 11.8774 11.8774 13.4278 13.4278 14.4128 14.4128 15.3376 15.3376 17.1000 17.1000 k = 0.0909 0.0525-0.0000 ( 797 PWs) bands (ev): -4.4594 -4.4594 0.0888 0.0888 2.8172 2.8172 10.7970 10.7970 11.7707 11.7707 13.3312 13.3312 14.3903 14.3903 15.2811 15.2811 17.0201 17.0201 k = 0.1000 0.0577-0.0000 ( 797 PWs) bands (ev): -4.4279 -4.4279 0.1159 0.1159 2.8499 2.8499 10.5771 10.5771 11.6650 11.6650 13.2201 13.2201 14.3660 14.3660 15.2187 15.2187 16.8986 16.8986 k = 0.1091 0.0630-0.0000 ( 797 PWs) bands (ev): -4.3934 -4.3934 0.1456 0.1456 2.8858 2.8858 10.3493 10.3493 11.5599 11.5599 13.0966 13.0966 14.3380 14.3380 15.1503 15.1503 16.7538 16.7538 k = 0.1182 0.0682-0.0000 ( 795 PWs) bands (ev): -4.3560 -4.3560 0.1776 0.1776 2.9246 2.9246 10.1159 10.1159 11.4553 11.4553 12.9625 12.9625 14.3045 14.3045 15.0761 15.0761 16.5968 16.5968 k = 0.1273 0.0735-0.0000 ( 791 PWs) bands (ev): -4.3155 -4.3155 0.2121 0.2121 2.9666 2.9666 9.8783 9.8783 11.3511 11.3511 12.8193 12.8193 14.2641 14.2641 14.9967 14.9967 16.4337 16.4337 k = 0.1364 0.0787-0.0000 ( 791 PWs) bands (ev): -4.2721 -4.2721 0.2489 0.2489 3.0115 3.0115 9.6378 9.6378 11.2474 11.2474 12.6683 12.6683 14.2154 14.2154 14.9129 14.9129 16.2682 16.2682 k = 0.1455 0.0840-0.0000 ( 791 PWs) bands (ev): -4.2258 -4.2258 0.2881 0.2881 3.0595 3.0595 9.3954 9.3954 11.1442 11.1442 12.5106 12.5106 14.1569 14.1569 14.8259 14.8259 16.1028 16.1028 k = 0.1545 0.0892-0.0000 ( 791 PWs) bands (ev): -4.1764 -4.1764 0.3295 0.3295 3.1105 3.1105 9.1521 9.1521 11.0417 11.0417 12.3471 12.3471 14.0874 14.0874 14.7371 14.7371 15.9392 15.9392 k = 0.1636 0.0945-0.0000 ( 793 PWs) bands (ev): -4.1242 -4.1242 0.3731 0.3731 3.1645 3.1645 8.9085 8.9085 10.9399 10.9399 12.1785 12.1785 14.0058 14.0058 14.6481 14.6481 15.7787 15.7787 k = 0.1727 0.0997-0.0000 ( 797 PWs) bands (ev): -4.0690 -4.0690 0.4189 0.4189 3.2214 3.2214 8.6652 8.6652 10.8388 10.8388 12.0057 12.0057 13.9113 13.9113 14.5604 14.5604 15.6219 15.6219 k = 0.1818 0.1050-0.0000 ( 801 PWs) bands (ev): -4.0108 -4.0108 0.4667 0.4667 3.2812 3.2812 8.4228 8.4228 10.7385 10.7385 11.8292 11.8292 13.8036 13.8036 14.4752 14.4752 15.4696 15.4696 k = 0.1909 0.1102-0.0000 ( 803 PWs) bands (ev): -3.9498 -3.9498 0.5164 0.5164 3.3440 3.3440 8.1817 8.1817 10.6390 10.6390 11.6497 11.6497 13.6832 13.6832 14.3930 14.3930 15.3222 15.3222 k = 0.2000 0.1155-0.0000 ( 801 PWs) bands (ev): -3.8858 -3.8858 0.5680 0.5680 3.4096 3.4096 7.9425 7.9425 10.5400 10.5400 11.4681 11.4681 13.5509 13.5509 14.3139 14.3139 15.1799 15.1799 k = 0.2091 0.1207-0.0000 ( 801 PWs) bands (ev): -3.8189 -3.8189 0.6212 0.6212 3.4781 3.4781 7.7054 7.7054 10.4413 10.4413 11.2851 11.2851 13.4082 13.4082 14.2378 14.2378 15.0430 15.0430 k = 0.2182 0.1260-0.0000 ( 809 PWs) bands (ev): -3.7492 -3.7492 0.6760 0.6760 3.5493 3.5493 7.4710 7.4710 10.3424 10.3424 11.1017 11.1017 13.2564 13.2564 14.1641 14.1641 14.9115 14.9115 k = 0.2273 0.1312-0.0000 ( 809 PWs) bands (ev): -3.6766 -3.6766 0.7320 0.7320 3.6233 3.6233 7.2397 7.2397 10.2425 10.2425 10.9194 10.9194 13.0970 13.0970 14.0927 14.0927 14.7855 14.7855 k = 0.2364 0.1365-0.0000 ( 809 PWs) bands (ev): -3.6012 -3.6012 0.7892 0.7892 3.6999 3.6999 7.0118 7.0118 10.1402 10.1402 10.7400 10.7400 12.9314 12.9314 14.0231 14.0231 14.6650 14.6650 k = 0.2455 0.1417-0.0000 ( 809 PWs) bands (ev): -3.5230 -3.5230 0.8473 0.8473 3.7792 3.7792 6.7879 6.7879 10.0334 10.0334 10.5661 10.5661 12.7606 12.7606 13.9553 13.9553 14.5498 14.5498 k = 0.2545 0.1470-0.0000 ( 811 PWs) bands (ev): -3.4419 -3.4419 0.9058 0.9058 3.8610 3.8610 6.5683 6.5683 9.9187 9.9187 10.4013 10.4013 12.5857 12.5857 13.8890 13.8890 14.4399 14.4399 k = 0.2636 0.1522-0.0000 ( 811 PWs) bands (ev): -3.3581 -3.3581 0.9645 0.9645 3.9452 3.9452 6.3538 6.3538 9.7925 9.7925 10.2501 10.2501 12.4076 12.4076 13.8242 13.8242 14.3351 14.3351 k = 0.2727 0.1575-0.0000 ( 811 PWs) bands (ev): -3.2716 -3.2716 1.0230 1.0230 4.0317 4.0317 6.1449 6.1449 9.6516 9.6516 10.1157 10.1157 12.2271 12.2271 13.7610 13.7610 14.2355 14.2355 k = 0.2818 0.1627-0.0000 ( 811 PWs) bands (ev): -3.1824 -3.1824 1.0806 1.0806 4.1202 4.1202 5.9424 5.9424 9.4960 9.4960 9.9987 9.9987 12.0448 12.0448 13.6994 13.6994 14.1407 14.1407 k = 0.2909 0.1680-0.0000 ( 811 PWs) bands (ev): -3.0906 -3.0906 1.1367 1.1367 4.2105 4.2105 5.7472 5.7472 9.3283 9.3283 9.8967 9.8967 11.8613 11.8613 13.6395 13.6395 14.0508 14.0508 k = 0.3000 0.1732-0.0000 ( 811 PWs) bands (ev): -2.9962 -2.9962 1.1907 1.1907 4.3020 4.3020 5.5607 5.5607 9.1524 9.1524 9.8064 9.8064 11.6772 11.6772 13.5814 13.5814 13.9655 13.9655 k = 0.3091 0.1785-0.0000 ( 811 PWs) bands (ev): -2.8992 -2.8992 1.2415 1.2415 4.3939 4.3939 5.3846 5.3846 8.9713 8.9713 9.7250 9.7250 11.4930 11.4930 13.5251 13.5251 13.8848 13.8848 k = 0.3182 0.1837-0.0000 ( 811 PWs) bands (ev): -2.7998 -2.7998 1.2882 1.2882 4.4840 4.4840 5.2220 5.2220 8.7874 8.7874 9.6504 9.6504 11.3091 11.3091 13.4707 13.4707 13.8086 13.8086 k = 0.3273 0.1890-0.0000 ( 809 PWs) bands (ev): -2.6980 -2.6980 1.3296 1.3296 4.5670 4.5670 5.0794 5.0794 8.6022 8.6022 9.5815 9.5815 11.1259 11.1259 13.4184 13.4184 13.7367 13.7367 k = 0.3364 0.1942-0.0000 ( 809 PWs) bands (ev): -2.5940 -2.5940 1.3642 1.3642 4.6259 4.6259 4.9750 4.9750 8.4170 8.4170 9.5174 9.5174 10.9439 10.9439 13.3682 13.3682 13.6690 13.6690 k = 0.3455 0.1994-0.0000 ( 813 PWs) bands (ev): -2.4878 -2.4878 1.3906 1.3906 4.6226 4.6226 4.9484 4.9484 8.2326 8.2326 9.4574 9.4574 10.7634 10.7634 13.3202 13.3202 13.6055 13.6055 k = 0.3545 0.2047-0.0000 ( 813 PWs) bands (ev): -2.3796 -2.3796 1.4071 1.4071 4.5572 4.5572 5.0008 5.0008 8.0497 8.0497 9.4014 9.4014 10.5849 10.5849 13.2745 13.2745 13.5460 13.5460 k = 0.3636 0.2099-0.0000 ( 809 PWs) bands (ev): -2.2694 -2.2694 1.4124 1.4124 4.4764 4.4764 5.0869 5.0869 7.8689 7.8689 9.3490 9.3490 10.4088 10.4088 13.2313 13.2313 13.4905 13.4905 k = 0.3727 0.2152-0.0000 ( 807 PWs) bands (ev): -2.1577 -2.1577 1.4050 1.4050 4.4029 4.4029 5.1848 5.1848 7.6907 7.6907 9.3000 9.3000 10.2356 10.2356 13.1905 13.1905 13.4390 13.4390 k = 0.3818 0.2204-0.0000 ( 811 PWs) bands (ev): -2.0445 -2.0445 1.3842 1.3842 4.3441 4.3441 5.2877 5.2877 7.5157 7.5157 9.2543 9.2543 10.0658 10.0658 13.1522 13.1522 13.3912 13.3912 k = 0.3909 0.2257-0.0000 ( 811 PWs) bands (ev): -1.9302 -1.9302 1.3495 1.3495 4.3029 4.3029 5.3927 5.3927 7.3445 7.3445 9.2117 9.2117 9.9001 9.9001 13.1165 13.1165 13.3472 13.3472 k = 0.4000 0.2309-0.0000 ( 815 PWs) bands (ev): -1.8152 -1.8152 1.3013 1.3013 4.2799 4.2799 5.4980 5.4980 7.1779 7.1779 9.1718 9.1718 9.7394 9.7394 13.0835 13.0835 13.3069 13.3069 k = 0.4091 0.2362-0.0000 ( 815 PWs) bands (ev): -1.7000 -1.7000 1.2407 1.2407 4.2745 4.2745 5.6022 5.6022 7.0168 7.0168 9.1343 9.1343 9.5848 9.5848 13.0531 13.0531 13.2703 13.2703 k = 0.4182 0.2414-0.0000 ( 815 PWs) bands (ev): -1.5852 -1.5852 1.1694 1.1694 4.2854 4.2854 5.7035 5.7035 6.8625 6.8625 9.0981 9.0981 9.4381 9.4381 13.0256 13.0256 13.2373 13.2373 k = 0.4273 0.2467-0.0000 ( 815 PWs) bands (ev): -1.4716 -1.4716 1.0896 1.0896 4.3106 4.3106 5.7996 5.7996 6.7172 6.7172 9.0608 9.0608 9.3030 9.3030 13.0008 13.0008 13.2079 13.2079 k = 0.4364 0.2519-0.0000 ( 813 PWs) bands (ev): -1.3605 -1.3605 1.0040 1.0040 4.3477 4.3477 5.8865 5.8865 6.5845 6.5845 9.0155 9.0155 9.1877 9.1877 12.9788 12.9788 13.1821 13.1821 k = 0.4455 0.2572-0.0000 ( 813 PWs) bands (ev): -1.2533 -1.2533 0.9156 0.9156 4.3937 4.3937 5.9568 5.9568 6.4718 6.4718 8.9487 8.9487 9.1071 9.1071 12.9597 12.9597 13.1597 13.1597 k = 0.4545 0.2624-0.0000 ( 813 PWs) bands (ev): -1.1521 -1.1521 0.8279 0.8279 4.4454 4.4454 5.9964 5.9964 6.3929 6.3929 8.8619 8.8619 9.0622 9.0622 12.9435 12.9435 13.1408 13.1408 k = 0.4636 0.2677-0.0000 ( 813 PWs) bands (ev): -1.0598 -1.0598 0.7450 0.7450 4.4988 4.4988 5.9902 5.9902 6.3634 6.3634 8.7742 8.7742 9.0360 9.0360 12.9302 12.9302 13.1254 13.1254 k = 0.4727 0.2729-0.0000 ( 817 PWs) bands (ev): -0.9800 -0.9800 0.6716 0.6716 4.5494 4.5494 5.9480 5.9480 6.3742 6.3742 8.6980 8.6980 9.0191 9.0191 12.9199 12.9199 13.1134 13.1134 k = 0.4818 0.2782-0.0000 ( 819 PWs) bands (ev): -0.9175 -0.9175 0.6130 0.6130 4.5918 4.5918 5.8985 5.8985 6.3984 6.3984 8.6396 8.6396 9.0080 9.0080 12.9125 12.9125 13.1049 13.1049 k = 0.4909 0.2834-0.0000 ( 819 PWs) bands (ev): -0.8772 -0.8772 0.5749 0.5749 4.6204 4.6204 5.8620 5.8620 6.4181 6.4181 8.6030 8.6030 9.0017 9.0017 12.9080 12.9080 13.0997 13.0997 k = 0.5000 0.2887-0.0000 ( 820 PWs) bands (ev): -0.8633 -0.8633 0.5616 0.5616 4.6306 4.6306 5.8488 5.8488 6.4255 6.4255 8.5905 8.5905 8.9996 8.9996 12.9065 12.9065 13.0980 13.0980 k = 0.5000 0.2887-0.0000 ( 820 PWs) bands (ev): -0.8633 -0.8633 0.5616 0.5616 4.6306 4.6306 5.8488 5.8488 6.4255 6.4255 8.5905 8.5905 8.9996 8.9996 12.9065 12.9065 13.0980 13.0980 k = 0.4948 0.2977-0.0000 ( 820 PWs) bands (ev): -0.8619 -0.8619 0.5625 0.5625 4.6312 4.6312 5.8502 5.8502 6.4270 6.4270 8.5908 8.5908 8.9833 8.9833 12.8915 12.8915 13.1186 13.1186 k = 0.4896 0.3067-0.0000 ( 820 PWs) bands (ev): -0.8577 -0.8577 0.5651 0.5651 4.6330 4.6330 5.8544 5.8544 6.4316 6.4316 8.5920 8.5920 8.9354 8.9354 12.8469 12.8469 13.1792 13.1792 k = 0.4844 0.3157-0.0000 ( 820 PWs) bands (ev): -0.8508 -0.8508 0.5695 0.5695 4.6359 4.6359 5.8614 5.8614 6.4393 6.4393 8.5938 8.5938 8.8588 8.8588 12.7746 12.7746 13.2772 13.2772 k = 0.4792 0.3248-0.0000 ( 812 PWs) bands (ev): -0.8411 -0.8411 0.5755 0.5755 4.6399 4.6399 5.8712 5.8712 6.4501 6.4501 8.5961 8.5961 8.7575 8.7575 12.6770 12.6770 13.4086 13.4086 k = 0.4740 0.3338-0.0000 ( 810 PWs) bands (ev): -0.8287 -0.8287 0.5832 0.5832 4.6448 4.6448 5.8838 5.8838 6.4639 6.4639 8.5976 8.5976 8.6377 8.6377 12.5572 12.5572 13.5691 13.5691 k = 0.4688 0.3428-0.0000 ( 806 PWs) bands (ev): -0.8135 -0.8135 0.5925 0.5925 4.6504 4.6504 5.8991 5.8991 6.4808 6.4808 8.4976 8.4976 8.6043 8.6043 12.4186 12.4186 13.7543 13.7543 k = 0.4635 0.3518-0.0000 ( 804 PWs) bands (ev): -0.7956 -0.7956 0.6033 0.6033 4.6564 4.6564 5.9171 5.9171 6.5007 6.5007 8.3496 8.3496 8.6079 8.6079 12.2641 12.2641 13.9605 13.9605 k = 0.4583 0.3608-0.0000 ( 798 PWs) bands (ev): -0.7749 -0.7749 0.6155 0.6155 4.6626 4.6626 5.9376 5.9376 6.5235 6.5235 8.1938 8.1938 8.6120 8.6120 12.0966 12.0966 14.1842 14.1842 k = 0.4531 0.3699-0.0000 ( 802 PWs) bands (ev): -0.7516 -0.7516 0.6290 0.6290 4.6686 4.6686 5.9607 5.9607 6.5493 6.5493 8.0338 8.0338 8.6162 8.6162 11.9188 11.9188 14.4229 14.4229 k = 0.4479 0.3789-0.0000 ( 802 PWs) bands (ev): -0.7255 -0.7255 0.6436 0.6436 4.6739 4.6739 5.9861 5.9861 6.5779 6.5779 7.8725 7.8725 8.6203 8.6203 11.7327 11.7327 14.6742 14.6742 k = 0.4427 0.3879-0.0000 ( 806 PWs) bands (ev): -0.6967 -0.6967 0.6592 0.6592 4.6778 4.6778 6.0138 6.0138 6.6092 6.6092 7.7128 7.7128 8.6240 8.6240 11.5403 11.5403 14.8515 14.8515 k = 0.4375 0.3969-0.0000 ( 806 PWs) bands (ev): -0.6652 -0.6652 0.6757 0.6757 4.6797 4.6797 6.0435 6.0435 6.6430 6.6430 7.5575 7.5575 8.6270 8.6270 11.3433 11.3433 14.6532 14.6532 k = 0.4323 0.4059-0.0000 ( 806 PWs) bands (ev): -0.6310 -0.6310 0.6927 0.6927 4.6787 4.6787 6.0749 6.0749 6.6788 6.6788 7.4094 7.4094 8.6288 8.6288 11.1429 11.1429 14.4592 14.4592 k = 0.4271 0.4150-0.0000 ( 802 PWs) bands (ev): -0.5942 -0.5942 0.7100 0.7100 4.6740 4.6740 6.1075 6.1075 6.7159 6.7159 7.2719 7.2719 8.6293 8.6293 10.9404 10.9404 14.2701 14.2701 k = 0.4219 0.4240-0.0000 ( 802 PWs) bands (ev): -0.5547 -0.5547 0.7273 0.7273 4.6643 4.6643 6.1409 6.1409 6.7523 6.7523 7.1496 7.1496 8.6278 8.6278 10.7369 10.7369 14.0866 14.0866 k = 0.4167 0.4330-0.0000 ( 802 PWs) bands (ev): -0.5127 -0.5127 0.7443 0.7443 4.6486 4.6486 6.1740 6.1740 6.7825 6.7825 7.0508 7.0508 8.6239 8.6239 10.5332 10.5332 13.9094 13.9094 k = 0.4115 0.4420-0.0000 ( 802 PWs) bands (ev): -0.4680 -0.4680 0.7605 0.7605 4.6259 4.6259 6.2058 6.2058 6.7918 6.7918 6.9931 6.9931 8.6171 8.6171 10.3303 10.3303 13.7391 13.7391 k = 0.4062 0.4511-0.0000 ( 802 PWs) bands (ev): -0.4208 -0.4208 0.7755 0.7755 4.5954 4.5954 6.2346 6.2346 6.7685 6.7685 6.9915 6.9915 8.6066 8.6066 10.1289 10.1289 13.5764 13.5764 k = 0.4010 0.4601-0.0000 ( 798 PWs) bands (ev): -0.3711 -0.3711 0.7887 0.7887 4.5567 4.5567 6.2588 6.2588 6.7353 6.7353 7.0259 7.0259 8.5917 8.5917 9.9301 9.9301 13.4218 13.4218 k = 0.3958 0.4691-0.0000 ( 797 PWs) bands (ev): -0.3190 -0.3190 0.7996 0.7996 4.5099 4.5099 6.2776 6.2776 6.7146 6.7146 7.0753 7.0753 8.5715 8.5715 9.7347 9.7347 13.2761 13.2761 k = 0.3906 0.4781-0.0000 ( 797 PWs) bands (ev): -0.2644 -0.2644 0.8075 0.8075 4.4559 4.4559 6.2918 6.2918 6.7127 6.7127 7.1321 7.1321 8.5451 8.5451 9.5439 9.5439 13.1400 13.1400 k = 0.3854 0.4871-0.0000 ( 797 PWs) bands (ev): -0.2074 -0.2074 0.8115 0.8115 4.3962 4.3962 6.3044 6.3044 6.7284 6.7284 7.1937 7.1937 8.5113 8.5113 9.3591 9.3591 13.0142 13.0142 k = 0.3802 0.4962-0.0000 ( 797 PWs) bands (ev): -0.1481 -0.1481 0.8110 0.8110 4.3327 4.3327 6.3189 6.3189 6.7575 6.7575 7.2590 7.2590 8.4688 8.4688 9.1821 9.1821 12.8991 12.8991 k = 0.3750 0.5052-0.0000 ( 797 PWs) bands (ev): -0.0865 -0.0865 0.8051 0.8051 4.2678 4.2678 6.3380 6.3380 6.7957 6.7957 7.3271 7.3271 8.4158 8.4158 9.0151 9.0151 12.7955 12.7955 k = 0.3698 0.5142-0.0000 ( 797 PWs) bands (ev): -0.0228 -0.0228 0.7929 0.7929 4.2039 4.2039 6.3632 6.3632 6.8392 6.8392 7.3977 7.3977 8.3512 8.3512 8.8609 8.8609 12.7038 12.7038 k = 0.3646 0.5232-0.0000 ( 801 PWs) bands (ev): 0.0430 0.0430 0.7736 0.7736 4.1435 4.1435 6.3946 6.3946 6.8846 6.8846 7.4699 7.4699 8.2748 8.2748 8.7218 8.7218 12.6244 12.6244 k = 0.3594 0.5322-0.0000 ( 801 PWs) bands (ev): 0.1108 0.1108 0.7465 0.7465 4.0886 4.0886 6.4318 6.4318 6.9287 6.9287 7.5427 7.5427 8.1893 8.1893 8.5986 8.5986 12.5574 12.5574 k = 0.3542 0.5413-0.0000 ( 795 PWs) bands (ev): 0.1804 0.1804 0.7109 0.7109 4.0413 4.0413 6.4736 6.4736 6.9676 6.9676 7.6138 7.6138 8.1027 8.1027 8.4896 8.4896 12.5031 12.5031 k = 0.3490 0.5503-0.0000 ( 803 PWs) bands (ev): 0.2518 0.2518 0.6663 0.6663 4.0030 4.0030 6.5179 6.5179 6.9966 6.9966 7.6788 7.6788 8.0281 8.0281 8.3923 8.3923 12.4613 12.4613 k = 0.3438 0.5593-0.0000 ( 803 PWs) bands (ev): 0.3246 0.3246 0.6128 0.6128 3.9749 3.9749 6.5612 6.5612 7.0116 7.0116 7.7284 7.7284 7.9827 7.9827 8.3060 8.3060 12.4320 12.4320 k = 0.3385 0.5683-0.0000 ( 805 PWs) bands (ev): 0.3981 0.3981 0.5507 0.5507 3.9577 3.9577 6.5966 6.5966 7.0122 7.0122 7.7537 7.7537 7.9755 7.9755 8.2373 8.2373 12.4147 12.4147 k = 0.3333 0.5774-0.0000 ( 807 PWs) bands (ev): 0.4579 0.4579 0.4947 0.4947 3.9520 3.9520 6.6120 6.6120 7.0083 7.0083 7.7605 7.7605 7.9818 7.9818 8.2079 8.2079 12.4090 12.4090 k = 0.3333 0.5774-0.0000 ( 807 PWs) bands (ev): 0.4579 0.4579 0.4947 0.4947 3.9520 3.9520 6.6120 6.6120 7.0083 7.0083 7.7605 7.7605 7.9818 7.9818 8.2079 8.2079 12.4090 12.4090 k = 0.3280 0.5682-0.0000 ( 805 PWs) bands (ev): 0.3922 0.3922 0.5566 0.5566 3.9579 3.9579 6.5916 6.5916 7.0188 7.0188 7.7492 7.7492 7.9778 7.9778 8.2381 8.2381 12.4147 12.4147 k = 0.3228 0.5590-0.0000 ( 805 PWs) bands (ev): 0.3031 0.3031 0.6347 0.6347 3.9754 3.9754 6.5310 6.5310 7.0549 7.0549 7.7032 7.7032 7.9933 7.9933 8.3089 8.3089 12.4312 12.4312 k = 0.3175 0.5499-0.0000 ( 805 PWs) bands (ev): 0.2058 0.2058 0.7140 0.7140 4.0042 4.0042 6.4411 6.4411 7.1114 7.1114 7.6256 7.6256 8.0419 8.0419 8.3983 8.3983 12.4581 12.4581 k = 0.3122 0.5407-0.0000 ( 801 PWs) bands (ev): 0.1019 0.1019 0.7937 0.7937 4.0436 4.0436 6.3350 6.3350 7.1769 7.1769 7.5353 7.5353 8.1127 8.1127 8.4973 8.4973 12.4947 12.4947 k = 0.3069 0.5315-0.0000 ( 801 PWs) bands (ev): -0.0077 -0.0077 0.8733 0.8733 4.0930 4.0930 6.2214 6.2214 7.2303 7.2303 7.4573 7.4573 8.1972 8.1972 8.6025 8.6025 12.5404 12.5404 k = 0.3016 0.5224-0.0000 ( 801 PWs) bands (ev): -0.1222 -0.1222 0.9524 0.9524 4.1518 4.1518 6.1056 6.1056 7.2136 7.2136 7.4509 7.4509 8.2912 8.2912 8.7125 8.7125 12.5945 12.5945 k = 0.2963 0.5132-0.0000 ( 801 PWs) bands (ev): -0.2405 -0.2405 1.0304 1.0304 4.2193 4.2193 5.9911 5.9911 7.1233 7.1233 7.5201 7.5201 8.3923 8.3923 8.8265 8.8265 12.6567 12.6567 k = 0.2910 0.5040-0.0000 ( 797 PWs) bands (ev): -0.3621 -0.3621 1.1067 1.1067 4.2948 4.2948 5.8801 5.8801 7.0101 7.0101 7.6146 7.6146 8.4991 8.4991 8.9439 8.9439 12.7263 12.7263 k = 0.2857 0.4949-0.0000 ( 797 PWs) bands (ev): -0.4861 -0.4861 1.1808 1.1808 4.3776 4.3776 5.7747 5.7747 6.8895 6.8895 7.7193 7.7193 8.6108 8.6108 9.0647 9.0647 12.8028 12.8028 k = 0.2804 0.4857-0.0000 ( 797 PWs) bands (ev): -0.6119 -0.6119 1.2518 1.2518 4.4672 4.4672 5.6762 5.6762 6.7657 6.7657 7.8302 7.8302 8.7267 8.7267 9.1884 9.1884 12.8860 12.8860 k = 0.2751 0.4765-0.0000 ( 793 PWs) bands (ev): -0.7389 -0.7389 1.3191 1.3191 4.5629 4.5629 5.5862 5.5862 6.6404 6.6404 7.9459 7.9459 8.8464 8.8464 9.3151 9.3151 12.9754 12.9754 k = 0.2698 0.4674-0.0000 ( 793 PWs) bands (ev): -0.8666 -0.8666 1.3817 1.3817 4.6640 4.6640 5.5061 5.5061 6.5147 6.5147 8.0657 8.0657 8.9696 8.9696 9.4445 9.4445 13.0706 13.0706 k = 0.2646 0.4582-0.0000 ( 795 PWs) bands (ev): -0.9947 -0.9947 1.4388 1.4388 4.7694 4.7694 5.4374 5.4374 6.3894 6.3894 8.1892 8.1892 9.0960 9.0960 9.5767 9.5767 13.1713 13.1713 k = 0.2593 0.4491-0.0000 ( 795 PWs) bands (ev): -1.1226 -1.1226 1.4896 1.4896 4.8776 4.8776 5.3822 5.3822 6.2651 6.2651 8.3161 8.3161 9.2254 9.2254 9.7114 9.7114 13.2774 13.2774 k = 0.2540 0.4399-0.0000 ( 795 PWs) bands (ev): -1.2501 -1.2501 1.5330 1.5330 4.9852 4.9852 5.3442 5.3442 6.1427 6.1427 8.4462 8.4462 9.3577 9.3577 9.8487 9.8487 13.3884 13.3884 k = 0.2487 0.4307-0.0000 ( 795 PWs) bands (ev): -1.3769 -1.3769 1.5685 1.5685 5.0827 5.0827 5.3328 5.3328 6.0234 6.0234 8.5794 8.5794 9.4926 9.4926 9.9884 9.9884 13.5043 13.5043 k = 0.2434 0.4216-0.0000 ( 795 PWs) bands (ev): -1.5026 -1.5026 1.5953 1.5953 5.1486 5.1486 5.3683 5.3683 5.9089 5.9089 8.7154 8.7154 9.6300 9.6300 10.1305 10.1305 13.6248 13.6248 k = 0.2381 0.4124-0.0000 ( 799 PWs) bands (ev): -1.6271 -1.6271 1.6129 1.6129 5.1750 5.1750 5.4550 5.4550 5.8033 5.8033 8.8542 8.8542 9.7698 9.7698 10.2749 10.2749 13.7497 13.7497 k = 0.2328 0.4032-0.0000 ( 797 PWs) bands (ev): -1.7501 -1.7501 1.6212 1.6212 5.1826 5.1826 5.5566 5.5566 5.7226 5.7226 8.9955 8.9955 9.9119 9.9119 10.4216 10.4216 13.8789 13.8789 k = 0.2275 0.3941-0.0000 ( 797 PWs) bands (ev): -1.8715 -1.8715 1.6202 1.6202 5.1789 5.1789 5.5802 5.5802 5.7521 5.7521 9.1394 9.1394 10.0561 10.0561 10.5703 10.5703 14.0123 14.0123 k = 0.2222 0.3849-0.0000 ( 797 PWs) bands (ev): -1.9911 -1.9911 1.6101 1.6101 5.1553 5.1553 5.5491 5.5491 5.8770 5.8770 9.2856 9.2856 10.2023 10.2023 10.7212 10.7212 14.1496 14.1496 k = 0.2169 0.3757-0.0000 ( 797 PWs) bands (ev): -2.1088 -2.1088 1.5916 1.5916 5.1027 5.1027 5.5494 5.5494 6.0197 6.0197 9.4339 9.4339 10.3504 10.3504 10.8739 10.8739 14.2909 14.2909 k = 0.2116 0.3666-0.0000 ( 801 PWs) bands (ev): -2.2245 -2.2245 1.5651 1.5651 5.0254 5.0254 5.5867 5.5867 6.1695 6.1695 9.5844 9.5844 10.5002 10.5002 11.0286 11.0286 14.4360 14.4360 k = 0.2063 0.3574-0.0000 ( 801 PWs) bands (ev): -2.3380 -2.3380 1.5316 1.5316 4.9340 4.9340 5.6517 5.6517 6.3244 6.3244 9.7367 9.7367 10.6515 10.6515 11.1849 11.1849 14.5847 14.5847 k = 0.2011 0.3482-0.0000 ( 801 PWs) bands (ev): -2.4492 -2.4492 1.4918 1.4918 4.8361 4.8361 5.7368 5.7368 6.4834 6.4834 9.8908 9.8908 10.8043 10.8043 11.3429 11.3429 14.7371 14.7371 k = 0.1958 0.3391-0.0000 ( 803 PWs) bands (ev): -2.5581 -2.5581 1.4468 1.4468 4.7356 4.7356 5.8377 5.8377 6.6462 6.6462 10.0464 10.0464 10.9582 10.9582 11.5024 11.5024 14.8930 14.8930 k = 0.1905 0.3299-0.0000 ( 807 PWs) bands (ev): -2.6646 -2.6646 1.3973 1.3973 4.6345 4.6345 5.9515 5.9515 6.8125 6.8125 10.2034 10.2034 11.1132 11.1132 11.6633 11.6633 15.0524 15.0524 k = 0.1852 0.3208-0.0000 ( 803 PWs) bands (ev): -2.7686 -2.7686 1.3441 1.3441 4.5340 4.5340 6.0766 6.0766 6.9820 6.9820 10.3615 10.3615 11.2690 11.2690 11.8253 11.8253 15.2152 15.2152 k = 0.1799 0.3116-0.0000 ( 803 PWs) bands (ev): -2.8701 -2.8701 1.2881 1.2881 4.4347 4.4347 6.2116 6.2116 7.1546 7.1546 10.5205 10.5205 11.4254 11.4254 11.9884 11.9884 15.3813 15.3813 k = 0.1746 0.3024-0.0000 ( 803 PWs) bands (ev): -2.9690 -2.9690 1.2299 1.2299 4.3371 4.3371 6.3554 6.3554 7.3300 7.3300 10.6801 10.6801 11.5821 11.5821 12.1522 12.1522 15.5506 15.5506 k = 0.1693 0.2933-0.0000 ( 803 PWs) bands (ev): -3.0652 -3.0652 1.1701 1.1701 4.2415 4.2415 6.5072 6.5072 7.5081 7.5081 10.8400 10.8400 11.7389 11.7389 12.3167 12.3167 15.7231 15.7231 k = 0.1640 0.2841-0.0000 ( 795 PWs) bands (ev): -3.1587 -3.1587 1.1093 1.1093 4.1480 4.1480 6.6662 6.6662 7.6888 7.6888 10.9999 10.9999 11.8954 11.8954 12.4815 12.4815 15.8987 15.8987 k = 0.1587 0.2749-0.0000 ( 795 PWs) bands (ev): -3.2495 -3.2495 1.0479 1.0479 4.0569 4.0569 6.8317 6.8317 7.8719 7.8719 11.1594 11.1594 12.0513 12.0513 12.6464 12.6464 16.0773 16.0773 k = 0.1534 0.2658-0.0000 ( 799 PWs) bands (ev): -3.3375 -3.3375 0.9864 0.9864 3.9682 3.9682 7.0034 7.0034 8.0571 8.0571 11.3180 11.3180 12.2063 12.2063 12.8111 12.8111 16.2586 16.2586 k = 0.1481 0.2566-0.0000 ( 799 PWs) bands (ev): -3.4228 -3.4228 0.9252 0.9252 3.8820 3.8820 7.1805 7.1805 8.2445 8.2445 11.4755 11.4755 12.3598 12.3598 12.9753 12.9753 16.4418 16.4418 k = 0.1429 0.2474-0.0000 ( 799 PWs) bands (ev): -3.5052 -3.5052 0.8645 0.8645 3.7985 3.7985 7.3628 7.3628 8.4337 8.4337 11.6311 11.6311 12.5115 12.5115 13.1385 13.1385 16.6233 16.6233 k = 0.1376 0.2383-0.0000 ( 801 PWs) bands (ev): -3.5848 -3.5848 0.8047 0.8047 3.7176 3.7176 7.5498 7.5498 8.6245 8.6245 11.7845 11.7845 12.6608 12.6608 13.3003 13.3003 16.7349 16.7349 k = 0.1323 0.2291-0.0000 ( 801 PWs) bands (ev): -3.6614 -3.6614 0.7460 0.7460 3.6395 3.6395 7.7411 7.7411 8.8167 8.8167 11.9350 11.9350 12.8072 12.8072 13.4603 13.4603 16.7185 16.7185 k = 0.1270 0.2199-0.0000 ( 801 PWs) bands (ev): -3.7352 -3.7352 0.6885 0.6885 3.5641 3.5641 7.9363 7.9363 9.0101 9.0101 12.0820 12.0820 12.9501 12.9501 13.6180 13.6180 16.6982 16.6982 k = 0.1217 0.2108-0.0000 ( 801 PWs) bands (ev): -3.8061 -3.8061 0.6326 0.6326 3.4916 3.4916 8.1352 8.1352 9.2044 9.2044 12.2249 12.2249 13.0889 13.0889 13.7729 13.7729 16.6859 16.6859 k = 0.1164 0.2016-0.0000 ( 801 PWs) bands (ev): -3.8741 -3.8741 0.5783 0.5783 3.4219 3.4219 8.3373 8.3373 9.3993 9.3993 12.3631 12.3631 13.2229 13.2229 13.9242 13.9242 16.6833 16.6833 k = 0.1111 0.1925-0.0000 ( 805 PWs) bands (ev): -3.9391 -3.9391 0.5257 0.5257 3.3552 3.3552 8.5424 8.5424 9.5944 9.5944 12.4957 12.4957 13.3515 13.3515 14.0715 14.0715 16.6914 16.6914 k = 0.1058 0.1833-0.0000 ( 805 PWs) bands (ev): -4.0012 -4.0012 0.4751 0.4751 3.2914 3.2914 8.7501 8.7501 9.7894 9.7894 12.6224 12.6224 13.4742 13.4742 14.2140 14.2140 16.7107 16.7107 k = 0.1005 0.1741-0.0000 ( 805 PWs) bands (ev): -4.0602 -4.0602 0.4264 0.4264 3.2305 3.2305 8.9599 8.9599 9.9837 9.9837 12.7425 12.7425 13.5902 13.5902 14.3511 14.3511 16.7417 16.7417 k = 0.0952 0.1650-0.0000 ( 801 PWs) bands (ev): -4.1163 -4.1163 0.3799 0.3799 3.1727 3.1727 9.1716 9.1716 10.1770 10.1770 12.8555 12.8555 13.6991 13.6991 14.4822 14.4822 16.7847 16.7847 k = 0.0899 0.1558-0.0000 ( 801 PWs) bands (ev): -4.1695 -4.1695 0.3355 0.3355 3.1178 3.1178 9.3845 9.3845 10.3686 10.3686 12.9611 12.9611 13.8006 13.8006 14.6066 14.6066 16.8396 16.8396 k = 0.0847 0.1466-0.0000 ( 803 PWs) bands (ev): -4.2196 -4.2196 0.2934 0.2934 3.0660 3.0660 9.5982 9.5982 10.5580 10.5580 13.0592 13.0592 13.8944 13.8944 14.7239 14.7239 16.9062 16.9062 k = 0.0794 0.1375-0.0000 ( 799 PWs) bands (ev): -4.2667 -4.2667 0.2536 0.2536 3.0172 3.0172 9.8121 9.8121 10.7445 10.7445 13.1497 13.1497 13.9805 13.9805 14.8336 14.8336 16.9841 16.9841 k = 0.0741 0.1283-0.0000 ( 799 PWs) bands (ev): -4.3108 -4.3108 0.2162 0.2162 2.9715 2.9715 10.0254 10.0254 10.9273 10.9273 13.2325 13.2325 14.0589 14.0589 14.9353 14.9353 17.0721 17.0721 k = 0.0688 0.1191-0.0000 ( 799 PWs) bands (ev): -4.3519 -4.3519 0.1811 0.1811 2.9289 2.9289 10.2372 10.2372 11.1057 11.1057 13.3080 13.3080 14.1301 14.1301 15.0291 15.0291 17.1690 17.1690 k = 0.0635 0.1100-0.0000 ( 799 PWs) bands (ev): -4.3900 -4.3900 0.1486 0.1486 2.8894 2.8894 10.4464 10.4464 11.2790 11.2790 13.3763 13.3763 14.1944 14.1944 15.1147 15.1147 17.2723 17.2723 k = 0.0582 0.1008-0.0000 ( 801 PWs) bands (ev): -4.4250 -4.4250 0.1185 0.1185 2.8530 2.8530 10.6518 10.6518 11.4464 11.4464 13.4375 13.4375 14.2525 14.2525 15.1922 15.1922 17.3692 17.3692 k = 0.0529 0.0916-0.0000 ( 799 PWs) bands (ev): -4.4570 -4.4570 0.0909 0.0909 2.8197 2.8197 10.8515 10.8515 11.6073 11.6073 13.4918 13.4918 14.3051 14.3051 15.2620 15.2620 17.3503 17.3503 k = 0.0476 0.0825-0.0000 ( 795 PWs) bands (ev): -4.4859 -4.4859 0.0659 0.0659 2.7896 2.7896 11.0434 11.0434 11.7612 11.7612 13.5390 13.5390 14.3528 14.3528 15.3242 15.3242 17.2870 17.2870 k = 0.0423 0.0733-0.0000 ( 789 PWs) bands (ev): -4.5118 -4.5118 0.0435 0.0435 2.7626 2.7626 11.2248 11.2248 11.9081 11.9081 13.5788 13.5788 14.3963 14.3963 15.3791 15.3791 17.2042 17.2042 k = 0.0370 0.0642-0.0000 ( 793 PWs) bands (ev): -4.5347 -4.5347 0.0237 0.0237 2.7388 2.7388 11.3927 11.3927 12.0479 12.0479 13.6107 13.6107 14.4361 14.4361 15.4271 15.4271 17.1078 17.1078 k = 0.0317 0.0550-0.0000 ( 789 PWs) bands (ev): -4.5545 -4.5545 0.0064 0.0064 2.7181 2.7181 11.5437 11.5437 12.1806 12.1806 13.6341 13.6341 14.4725 14.4725 15.4685 15.4685 17.0046 17.0046 k = 0.0265 0.0458-0.0000 ( 789 PWs) bands (ev): -4.5713 -4.5713 -0.0081 -0.0081 2.7006 2.7006 11.6744 11.6744 12.3055 12.3055 13.6485 13.6485 14.5053 14.5053 15.5035 15.5035 16.9020 16.9020 k = 0.0212 0.0367-0.0000 ( 785 PWs) bands (ev): -4.5850 -4.5850 -0.0201 -0.0201 2.6863 2.6863 11.7823 11.7823 12.4205 12.4205 13.6543 13.6543 14.5340 14.5340 15.5323 15.5323 16.8070 16.8070 k = 0.0159 0.0275-0.0000 ( 785 PWs) bands (ev): -4.5957 -4.5957 -0.0294 -0.0294 2.6751 2.6751 11.8661 11.8661 12.5213 12.5213 13.6528 13.6528 14.5579 14.5579 15.5548 15.5548 16.7261 16.7261 k = 0.0106 0.0183-0.0000 ( 793 PWs) bands (ev): -4.6034 -4.6034 -0.0361 -0.0361 2.6672 2.6672 11.9255 11.9255 12.6017 12.6017 13.6468 13.6468 14.5760 14.5760 15.5711 15.5711 16.6644 16.6644 k = 0.0053 0.0092-0.0000 ( 797 PWs) bands (ev): -4.6079 -4.6079 -0.0401 -0.0401 2.6624 2.6624 11.9608 11.9608 12.6543 12.6543 13.6404 13.6404 14.5872 14.5872 15.5809 15.5809 16.6258 16.6258 k = 0.0000 0.0000 0.0000 ( 797 PWs) bands (ev): -4.6095 -4.6095 -0.0414 -0.0414 2.6608 2.6608 11.9725 11.9725 12.6727 12.6727 13.6377 13.6377 14.5911 14.5911 15.5842 15.5842 16.6127 16.6127 k = 0.0000 0.0000 0.0000 ( 797 PWs) bands (ev): -4.6095 -4.6095 -0.0414 -0.0414 2.6608 2.6608 11.9725 11.9725 12.6727 12.6727 13.6377 13.6377 14.5911 14.5911 15.5842 15.5842 16.6127 16.6127 k = 0.0000 0.0000 0.0103 ( 797 PWs) bands (ev): -4.6080 -4.6080 -0.0529 -0.0529 2.6751 2.6751 11.9736 11.9736 12.6739 12.6739 13.6355 13.6355 14.5902 14.5902 15.5694 15.5694 16.6138 16.6138 k = 0.0000 0.0000 0.0205 ( 803 PWs) bands (ev): -4.6036 -4.6036 -0.0865 -0.0865 2.7175 2.7175 11.9771 11.9771 12.6776 12.6776 13.6290 13.6290 14.5877 14.5877 15.5254 15.5254 16.6171 16.6171 k = 0.0000 0.0000 0.0308 ( 803 PWs) bands (ev): -4.5963 -4.5963 -0.1403 -0.1403 2.7858 2.7858 11.9827 11.9827 12.6836 12.6836 13.6179 13.6179 14.5835 14.5835 15.4539 15.4539 16.6227 16.6227 k = 0.0000 0.0000 0.0411 ( 803 PWs) bands (ev): -4.5861 -4.5861 -0.2116 -0.2116 2.8774 2.8774 11.9907 11.9907 12.6920 12.6920 13.6019 13.6019 14.5775 14.5775 15.3573 15.3573 16.6306 16.6306 k = 0.0000 0.0000 0.0513 ( 791 PWs) bands (ev): -4.5729 -4.5729 -0.2972 -0.2972 2.9893 2.9893 12.0009 12.0009 12.7028 12.7028 13.5803 13.5803 14.5698 14.5698 15.2387 15.2387 16.6407 16.6407 k = 0.0000 0.0000 0.0616 ( 803 PWs) bands (ev): -4.5569 -4.5569 -0.3944 -0.3944 3.1184 3.1184 12.0133 12.0133 12.7159 12.7159 13.5522 13.5522 14.5602 14.5602 15.1017 15.1017 16.6530 16.6530 k = 0.0000 0.0000 0.0719 ( 797 PWs) bands (ev): -4.5379 -4.5379 -0.5004 -0.5004 3.2621 3.2621 12.0279 12.0279 12.7314 12.7314 13.5162 13.5162 14.5487 14.5487 14.9504 14.9504 16.6676 16.6676 k = 0.0000 0.0000 0.0822 ( 797 PWs) bands (ev): -4.5160 -4.5160 -0.6131 -0.6131 3.4183 3.4183 12.0448 12.0448 12.7492 12.7492 13.4706 13.4706 14.5353 14.5353 14.7894 14.7894 16.6845 16.6845 k = 0.0000 0.0000 0.0924 ( 797 PWs) bands (ev): -4.4912 -4.4912 -0.7306 -0.7306 3.5851 3.5851 12.0638 12.0638 12.7693 12.7693 13.4124 13.4124 14.5199 14.5199 14.6238 14.6238 16.7036 16.7036 k = 0.0000 0.0000 0.1027 ( 797 PWs) bands (ev): -4.4634 -4.4634 -0.8515 -0.8515 3.7610 3.7610 12.0849 12.0849 12.7917 12.7917 13.3380 13.3380 14.4596 14.4596 14.5023 14.5023 16.7250 16.7250 k = 0.0000 0.0000 0.1130 ( 796 PWs) bands (ev): -4.4328 -4.4328 -0.9746 -0.9746 3.9449 3.9449 12.1082 12.1082 12.8163 12.8163 13.2429 13.2429 14.3032 14.3032 14.4827 14.4827 16.7487 16.7487 k = 0.0000 0.0000 0.1232 ( 796 PWs) bands (ev): -4.3992 -4.3992 -1.0990 -1.0990 4.1358 4.1358 12.1335 12.1335 12.8431 12.8431 13.1230 13.1230 14.1605 14.1605 14.4608 14.4608 16.7746 16.7746 k = 0.0000 0.0000 0.1335 ( 796 PWs) bands (ev): -4.3627 -4.3627 -1.2240 -1.2240 4.3329 4.3329 12.1608 12.1608 12.8720 12.8720 12.9758 12.9758 14.0355 14.0355 14.4366 14.4366 16.8028 16.8028 k = 0.0000 0.0000 0.1438 ( 796 PWs) bands (ev): -4.3233 -4.3233 -1.3489 -1.3489 4.5356 4.5356 12.1901 12.1901 12.8020 12.8020 12.9030 12.9030 13.9288 13.9288 14.4102 14.4102 16.8333 16.8333 k = 0.0000 0.0000 0.1540 ( 796 PWs) bands (ev): -4.2810 -4.2810 -1.4733 -1.4733 4.7435 4.7435 12.2214 12.2214 12.6051 12.6051 12.9360 12.9360 13.8382 13.8382 14.3815 14.3815 16.8661 16.8661 k = 0.0000 0.0000 0.1643 ( 796 PWs) bands (ev): -4.2358 -4.2358 -1.5969 -1.5969 4.9560 4.9560 12.2545 12.2545 12.3897 12.3897 12.9710 12.9710 13.7600 13.7600 14.3504 14.3504 16.9012 16.9012 k = 0.0000 0.0000 0.1746 ( 796 PWs) bands (ev): -4.1877 -4.1877 -1.7192 -1.7192 5.1730 5.1730 12.1603 12.1603 12.2895 12.2895 13.0079 13.0079 13.6906 13.6906 14.3171 14.3171 16.9386 16.9386 k = 0.0000 0.0000 0.1849 ( 796 PWs) bands (ev): -4.1367 -4.1367 -1.8400 -1.8400 5.3939 5.3939 11.9205 11.9205 12.3262 12.3262 13.0466 13.0466 13.6273 13.6273 14.2815 14.2815 16.9783 16.9783 k = 0.0000 0.0000 0.1951 ( 796 PWs) bands (ev): -4.0828 -4.0828 -1.9592 -1.9592 5.6187 5.6187 11.6731 11.6731 12.3646 12.3646 13.0871 13.0871 13.5681 13.5681 14.2437 14.2437 17.0203 17.0203 k = 0.0000 0.0000 0.2054 ( 796 PWs) bands (ev): -4.0261 -4.0261 -2.0765 -2.0765 5.8471 5.8471 11.4201 11.4201 12.4046 12.4046 13.1292 13.1292 13.5114 13.5114 14.2038 14.2038 17.0647 17.0647 k = 0.0000 0.0000 0.2157 ( 790 PWs) bands (ev): -3.9664 -3.9664 -2.1917 -2.1917 6.0788 6.0788 11.1632 11.1632 12.4461 12.4461 13.1729 13.1729 13.4563 13.4563 14.1620 14.1620 17.1113 17.1114 k = 0.0000 0.0000 0.2259 ( 790 PWs) bands (ev): -3.9039 -3.9039 -2.3049 -2.3049 6.3138 6.3138 10.9036 10.9036 12.4891 12.4891 13.2181 13.2181 13.4021 13.4021 14.1182 14.1182 17.1604 17.1604 k = 0.0000 0.0000 0.2362 ( 790 PWs) bands (ev): -3.8385 -3.8385 -2.4158 -2.4158 6.5518 6.5518 10.6420 10.6420 12.5335 12.5335 13.2646 13.2646 13.3486 13.3486 14.0728 14.0728 17.2117 17.2117 k = 0.0000 0.0000 0.2465 ( 802 PWs) bands (ev): -3.7703 -3.7703 -2.5244 -2.5244 6.7927 6.7927 10.3793 10.3793 12.5792 12.5792 13.2953 13.2953 13.3124 13.3124 14.0259 14.0259 17.2654 17.2654 k = 0.0000 0.0000 0.2567 ( 802 PWs) bands (ev): -3.6992 -3.6992 -2.6305 -2.6305 7.0364 7.0364 10.1161 10.1161 12.6260 12.6260 13.2421 13.2421 13.3612 13.3612 13.9775 13.9775 17.3215 17.3215 k = 0.0000 0.0000 0.2670 ( 802 PWs) bands (ev): -3.6253 -3.6253 -2.7342 -2.7342 7.2826 7.2826 9.8528 9.8528 12.6739 12.6739 13.1891 13.1891 13.4111 13.4111 13.9281 13.9281 17.3800 17.3800 k = 0.0000 0.0000 0.2773 ( 802 PWs) bands (ev): -3.5485 -3.5485 -2.8354 -2.8354 7.5313 7.5313 9.5899 9.5899 12.7228 12.7228 13.1361 13.1361 13.4618 13.4618 13.8776 13.8776 17.4408 17.4408 k = 0.0000 0.0000 0.2875 ( 802 PWs) bands (ev): -3.4690 -3.4690 -2.9339 -2.9339 7.7823 7.7823 9.3276 9.3276 12.7725 12.7725 13.0833 13.0833 13.5132 13.5132 13.8263 13.8263 17.5040 17.5040 k = 0.0000 0.0000 0.2978 ( 808 PWs) bands (ev): -3.3867 -3.3867 -3.0299 -3.0299 8.0355 8.0355 9.0663 9.0663 12.8231 12.8231 13.0305 13.0305 13.5651 13.5651 13.7745 13.7745 17.5696 17.5696 k = 0.0000 0.0000 0.3081 ( 808 PWs) bands (ev): -3.3016 -3.3016 -3.1231 -3.1231 8.2906 8.2906 8.8063 8.8063 12.8742 12.8742 12.9781 12.9781 13.6173 13.6173 13.7222 13.7222 17.6376 17.6376 k = 0.0000 0.0000 0.3184 ( 808 PWs) bands (ev): -3.2137 -3.2137 -3.2137 -3.2137 8.5476 8.5476 8.5476 8.5476 12.9259 12.9259 12.9259 12.9259 13.6698 13.6698 13.6698 13.6698 17.7079 17.7079 k = 0.0000 0.0000 0.3184 ( 808 PWs) bands (ev): -3.2137 -3.2137 -3.2137 -3.2137 8.5476 8.5476 8.5476 8.5476 12.9259 12.9259 12.9259 12.9259 13.6698 13.6698 13.6698 13.6698 17.7079 17.7079 k = 0.0091 0.0052 0.3184 ( 808 PWs) bands (ev): -3.2122 -3.2122 -3.2122 -3.2122 8.5484 8.5484 8.5484 8.5484 12.9169 12.9169 12.9169 12.9169 13.6589 13.6589 13.6589 13.6589 17.7067 17.7067 k = 0.0182 0.0105 0.3184 ( 808 PWs) bands (ev): -3.2078 -3.2078 -3.2078 -3.2078 8.5509 8.5509 8.5509 8.5509 12.8894 12.8894 12.8894 12.8894 13.6272 13.6272 13.6272 13.6272 17.6997 17.6997 k = 0.0273 0.0157 0.3184 ( 808 PWs) bands (ev): -3.2003 -3.2003 -3.2003 -3.2003 8.5550 8.5550 8.5550 8.5550 12.8430 12.8430 12.8430 12.8430 13.5771 13.5771 13.5771 13.5771 17.6788 17.6788 k = 0.0364 0.0210 0.3184 ( 808 PWs) bands (ev): -3.1899 -3.1899 -3.1899 -3.1899 8.5606 8.5606 8.5606 8.5606 12.7769 12.7769 12.7769 12.7769 13.5124 13.5124 13.5124 13.5124 17.6348 17.6348 k = 0.0455 0.0262 0.3184 ( 808 PWs) bands (ev): -3.1765 -3.1765 -3.1765 -3.1765 8.5677 8.5677 8.5677 8.5677 12.6904 12.6904 12.6904 12.6904 13.4374 13.4374 13.4374 13.4374 17.5639 17.5639 k = 0.0545 0.0315 0.3184 ( 808 PWs) bands (ev): -3.1602 -3.1602 -3.1602 -3.1602 8.5761 8.5761 8.5761 8.5761 12.5832 12.5832 12.5832 12.5832 13.3560 13.3560 13.3560 13.3560 17.4695 17.4695 k = 0.0636 0.0367 0.3184 ( 808 PWs) bands (ev): -3.1409 -3.1409 -3.1409 -3.1409 8.5857 8.5857 8.5857 8.5857 12.4562 12.4562 12.4562 12.4562 13.2713 13.2713 13.2713 13.2713 17.3589 17.3589 k = 0.0727 0.0420 0.3184 ( 804 PWs) bands (ev): -3.1186 -3.1186 -3.1186 -3.1186 8.5962 8.5962 8.5962 8.5962 12.3111 12.3111 12.3111 12.3111 13.1853 13.1853 13.1853 13.1853 17.2387 17.2387 k = 0.0818 0.0472 0.3184 ( 802 PWs) bands (ev): -3.0934 -3.0934 -3.0934 -3.0934 8.6074 8.6074 8.6074 8.6074 12.1504 12.1504 12.1504 12.1504 13.0988 13.0988 13.0988 13.0988 17.1136 17.1136 k = 0.0909 0.0525 0.3184 ( 806 PWs) bands (ev): -3.0652 -3.0652 -3.0652 -3.0652 8.6189 8.6189 8.6189 8.6189 11.9771 11.9771 11.9771 11.9771 13.0123 13.0123 13.0123 13.0123 16.9868 16.9868 k = 0.1000 0.0577 0.3184 ( 802 PWs) bands (ev): -3.0341 -3.0341 -3.0341 -3.0341 8.6302 8.6302 8.6302 8.6302 11.7940 11.7940 11.7940 11.7940 12.9256 12.9256 12.9256 12.9256 16.8601 16.8601 k = 0.1091 0.0630 0.3184 ( 802 PWs) bands (ev): -3.0000 -3.0000 -3.0000 -3.0000 8.6407 8.6407 8.6407 8.6407 11.6040 11.6040 11.6040 11.6040 12.8387 12.8387 12.8387 12.8387 16.7349 16.7349 k = 0.1182 0.0682 0.3184 ( 798 PWs) bands (ev): -2.9630 -2.9630 -2.9630 -2.9630 8.6495 8.6495 8.6495 8.6495 11.4100 11.4100 11.4100 11.4100 12.7515 12.7515 12.7515 12.7515 16.6118 16.6118 k = 0.1273 0.0735 0.3184 ( 798 PWs) bands (ev): -2.9231 -2.9231 -2.9231 -2.9231 8.6556 8.6556 8.6556 8.6556 11.2147 11.2147 11.2147 11.2147 12.6641 12.6641 12.6641 12.6641 16.4915 16.4915 k = 0.1364 0.0787 0.3184 ( 802 PWs) bands (ev): -2.8803 -2.8803 -2.8803 -2.8803 8.6575 8.6575 8.6575 8.6575 11.0209 11.0209 11.0209 11.0209 12.5766 12.5766 12.5766 12.5766 16.3743 16.3743 k = 0.1455 0.0840 0.3184 ( 798 PWs) bands (ev): -2.8345 -2.8345 -2.8345 -2.8345 8.6532 8.6532 8.6532 8.6532 10.8316 10.8316 10.8316 10.8316 12.4890 12.4890 12.4890 12.4890 16.2603 16.2603 k = 0.1545 0.0892 0.3184 ( 798 PWs) bands (ev): -2.7859 -2.7859 -2.7859 -2.7859 8.6401 8.6401 8.6401 8.6401 10.6504 10.6504 10.6504 10.6504 12.4017 12.4017 12.4017 12.4017 16.1497 16.1497 k = 0.1636 0.0945 0.3184 ( 798 PWs) bands (ev): -2.7344 -2.7344 -2.7344 -2.7344 8.6150 8.6150 8.6150 8.6150 10.4812 10.4812 10.4812 10.4812 12.3146 12.3146 12.3146 12.3146 16.0426 16.0426 k = 0.1727 0.0997 0.3184 ( 794 PWs) bands (ev): -2.6800 -2.6800 -2.6800 -2.6800 8.5742 8.5742 8.5742 8.5742 10.3284 10.3284 10.3284 10.3284 12.2282 12.2282 12.2282 12.2282 15.9391 15.9391 k = 0.1818 0.1050 0.3184 ( 794 PWs) bands (ev): -2.6228 -2.6228 -2.6228 -2.6228 8.5136 8.5136 8.5136 8.5136 10.1965 10.1965 10.1965 10.1965 12.1425 12.1425 12.1425 12.1425 15.8393 15.8393 k = 0.1909 0.1102 0.3184 ( 794 PWs) bands (ev): -2.5627 -2.5627 -2.5627 -2.5627 8.4303 8.4303 8.4303 8.4303 10.0890 10.0890 10.0890 10.0890 12.0578 12.0578 12.0578 12.0578 15.7431 15.7431 k = 0.2000 0.1155 0.3184 ( 794 PWs) bands (ev): -2.4999 -2.4999 -2.4999 -2.4999 8.3227 8.3227 8.3227 8.3227 10.0076 10.0076 10.0076 10.0076 11.9743 11.9743 11.9743 11.9743 15.6506 15.6506 k = 0.2091 0.1207 0.3184 ( 796 PWs) bands (ev): -2.4343 -2.4343 -2.4343 -2.4343 8.1919 8.1919 8.1919 8.1919 9.9516 9.9516 9.9516 9.9516 11.8921 11.8921 11.8921 11.8921 15.5619 15.5619 k = 0.2182 0.1260 0.3184 ( 796 PWs) bands (ev): -2.3659 -2.3659 -2.3659 -2.3659 8.0406 8.0406 8.0406 8.0406 9.9184 9.9184 9.9184 9.9184 11.8115 11.8115 11.8115 11.8115 15.4769 15.4769 k = 0.2273 0.1312 0.3184 ( 792 PWs) bands (ev): -2.2948 -2.2948 -2.2948 -2.2948 7.8727 7.8727 7.8727 7.8727 9.9045 9.9045 9.9045 9.9045 11.7327 11.7327 11.7327 11.7327 15.3957 15.3957 k = 0.2364 0.1365 0.3184 ( 792 PWs) bands (ev): -2.2210 -2.2210 -2.2210 -2.2210 7.6921 7.6921 7.6921 7.6921 9.9059 9.9059 9.9059 9.9059 11.6558 11.6558 11.6558 11.6558 15.3184 15.3184 k = 0.2455 0.1417 0.3184 ( 798 PWs) bands (ev): -2.1445 -2.1445 -2.1445 -2.1445 7.5021 7.5021 7.5021 7.5021 9.9195 9.9195 9.9195 9.9195 11.5810 11.5810 11.5810 11.5810 15.2450 15.2450 k = 0.2545 0.1470 0.3184 ( 798 PWs) bands (ev): -2.0655 -2.0655 -2.0655 -2.0655 7.3055 7.3055 7.3055 7.3055 9.9425 9.9425 9.9425 9.9425 11.5085 11.5085 11.5085 11.5085 15.1754 15.1754 k = 0.2636 0.1522 0.3184 ( 798 PWs) bands (ev): -1.9839 -1.9839 -1.9839 -1.9839 7.1045 7.1045 7.1045 7.1045 9.9726 9.9726 9.9726 9.9726 11.4386 11.4386 11.4386 11.4386 15.1099 15.1099 k = 0.2727 0.1575 0.3184 ( 800 PWs) bands (ev): -1.8998 -1.8998 -1.8998 -1.8998 6.9007 6.9007 6.9007 6.9007 10.0083 10.0083 10.0083 10.0083 11.3714 11.3714 11.3714 11.3714 15.0484 15.0484 k = 0.2818 0.1627 0.3184 ( 808 PWs) bands (ev): -1.8133 -1.8133 -1.8133 -1.8133 6.6953 6.6953 6.6953 6.6953 10.0480 10.0480 10.0480 10.0480 11.3072 11.3072 11.3072 11.3072 14.9909 14.9909 k = 0.2909 0.1680 0.3184 ( 806 PWs) bands (ev): -1.7245 -1.7245 -1.7245 -1.7245 6.4895 6.4895 6.4895 6.4895 10.0905 10.0905 10.0905 10.0905 11.2463 11.2463 11.2463 11.2463 14.9377 14.9377 k = 0.3000 0.1732 0.3184 ( 810 PWs) bands (ev): -1.6334 -1.6334 -1.6334 -1.6334 6.2841 6.2841 6.2841 6.2841 10.1348 10.1348 10.1348 10.1348 11.1890 11.1890 11.1890 11.1890 14.8887 14.8887 k = 0.3091 0.1785 0.3184 ( 810 PWs) bands (ev): -1.5402 -1.5402 -1.5402 -1.5402 6.0796 6.0796 6.0796 6.0796 10.1797 10.1797 10.1797 10.1797 11.1359 11.1359 11.1359 11.1359 14.8441 14.8441 k = 0.3182 0.1837 0.3184 ( 814 PWs) bands (ev): -1.4450 -1.4450 -1.4450 -1.4450 5.8768 5.8768 5.8768 5.8768 10.2242 10.2242 10.2242 10.2242 11.0875 11.0875 11.0875 11.0875 14.8038 14.8038 k = 0.3273 0.1890 0.3184 ( 814 PWs) bands (ev): -1.3479 -1.3479 -1.3479 -1.3479 5.6761 5.6761 5.6761 5.6761 10.2671 10.2671 10.2671 10.2671 11.0445 11.0445 11.0445 11.0445 14.7682 14.7682 k = 0.3364 0.1942 0.3184 ( 812 PWs) bands (ev): -1.2491 -1.2491 -1.2491 -1.2491 5.4779 5.4779 5.4779 5.4779 10.3069 10.3069 10.3069 10.3069 11.0078 11.0078 11.0078 11.0078 14.7371 14.7371 k = 0.3455 0.1994 0.3184 ( 808 PWs) bands (ev): -1.1488 -1.1488 -1.1488 -1.1488 5.2828 5.2828 5.2828 5.2828 10.3422 10.3422 10.3422 10.3422 10.9787 10.9787 10.9787 10.9787 14.7108 14.7108 k = 0.3545 0.2047 0.3184 ( 804 PWs) bands (ev): -1.0472 -1.0472 -1.0472 -1.0472 5.0911 5.0911 5.0911 5.0911 10.3713 10.3713 10.3713 10.3713 10.9582 10.9582 10.9582 10.9582 14.6893 14.6893 k = 0.3636 0.2099 0.3184 ( 808 PWs) bands (ev): -0.9447 -0.9447 -0.9447 -0.9447 4.9032 4.9032 4.9032 4.9032 10.3928 10.3928 10.3928 10.3928 10.9475 10.9475 10.9475 10.9475 14.6727 14.6727 k = 0.3727 0.2152 0.3184 ( 808 PWs) bands (ev): -0.8415 -0.8415 -0.8415 -0.8415 4.7198 4.7198 4.7198 4.7198 10.4060 10.4060 10.4060 10.4060 10.9468 10.9468 10.9468 10.9468 14.6610 14.6610 k = 0.3818 0.2204 0.3184 ( 808 PWs) bands (ev): -0.7381 -0.7381 -0.7381 -0.7381 4.5413 4.5413 4.5413 4.5413 10.4111 10.4111 10.4111 10.4111 10.9557 10.9557 10.9557 10.9557 14.6543 14.6543 k = 0.3909 0.2257 0.3184 ( 808 PWs) bands (ev): -0.6350 -0.6350 -0.6350 -0.6350 4.3683 4.3683 4.3683 4.3683 10.4091 10.4091 10.4091 10.4091 10.9725 10.9725 10.9725 10.9725 14.6526 14.6526 k = 0.4000 0.2309 0.3184 ( 808 PWs) bands (ev): -0.5328 -0.5328 -0.5328 -0.5328 4.2015 4.2015 4.2015 4.2015 10.4019 10.4019 10.4019 10.4019 10.9952 10.9952 10.9952 10.9952 14.6558 14.6558 k = 0.4091 0.2362 0.3184 ( 808 PWs) bands (ev): -0.4321 -0.4321 -0.4321 -0.4321 4.0417 4.0417 4.0417 4.0417 10.3912 10.3912 10.3912 10.3912 11.0215 11.0215 11.0215 11.0215 14.6637 14.6637 k = 0.4182 0.2414 0.3184 ( 812 PWs) bands (ev): -0.3340 -0.3340 -0.3340 -0.3340 3.8899 3.8899 3.8899 3.8899 10.3784 10.3784 10.3784 10.3784 11.0497 11.0497 11.0497 11.0497 14.6760 14.6760 k = 0.4273 0.2467 0.3184 ( 812 PWs) bands (ev): -0.2393 -0.2393 -0.2393 -0.2393 3.7470 3.7470 3.7470 3.7470 10.3650 10.3650 10.3650 10.3650 11.0780 11.0780 11.0780 11.0780 14.6924 14.6924 k = 0.4364 0.2519 0.3184 ( 810 PWs) bands (ev): -0.1494 -0.1494 -0.1494 -0.1494 3.6145 3.6145 3.6145 3.6145 10.3517 10.3517 10.3517 10.3517 11.1053 11.1053 11.1053 11.1053 14.7121 14.7121 k = 0.4455 0.2572 0.3184 ( 806 PWs) bands (ev): -0.0657 -0.0657 -0.0657 -0.0657 3.4939 3.4939 3.4939 3.4939 10.3393 10.3393 10.3393 10.3393 11.1306 11.1306 11.1306 11.1306 14.7344 14.7344 k = 0.4545 0.2624 0.3184 ( 806 PWs) bands (ev): 0.0099 0.0099 0.0099 0.0099 3.3869 3.3869 3.3869 3.3869 10.3281 10.3281 10.3281 10.3281 11.1531 11.1531 11.1531 11.1531 14.7579 14.7579 k = 0.4636 0.2677 0.3184 ( 802 PWs) bands (ev): 0.0758 0.0758 0.0758 0.0758 3.2953 3.2953 3.2953 3.2953 10.3186 10.3186 10.3186 10.3186 11.1722 11.1722 11.1722 11.1722 14.7812 14.7812 k = 0.4727 0.2729 0.3184 ( 802 PWs) bands (ev): 0.1298 0.1298 0.1298 0.1298 3.2213 3.2213 3.2213 3.2213 10.3110 10.3110 10.3110 10.3110 11.1875 11.1875 11.1875 11.1875 14.8026 14.8026 k = 0.4818 0.2782 0.3184 ( 798 PWs) bands (ev): 0.1701 0.1701 0.1701 0.1701 3.1667 3.1667 3.1667 3.1667 10.3055 10.3055 10.3055 10.3055 11.1987 11.1987 11.1987 11.1987 14.8199 14.8199 k = 0.4909 0.2834 0.3184 ( 798 PWs) bands (ev): 0.1950 0.1950 0.1950 0.1950 3.1332 3.1332 3.1332 3.1332 10.3022 10.3022 10.3022 10.3022 11.2055 11.2055 11.2055 11.2055 14.8312 14.8312 k = 0.5000 0.2887 0.3184 ( 796 PWs) bands (ev): 0.2034 0.2034 0.2034 0.2034 3.1219 3.1219 3.1219 3.1219 10.3010 10.3010 10.3010 10.3010 11.2077 11.2077 11.2077 11.2077 14.8351 14.8351 k = 0.5000 0.2887 0.3184 ( 796 PWs) bands (ev): 0.2034 0.2034 0.2034 0.2034 3.1219 3.1219 3.1219 3.1219 10.3010 10.3010 10.3010 10.3010 11.2077 11.2077 11.2077 11.2077 14.8351 14.8351 k = 0.4948 0.2977 0.3184 ( 796 PWs) bands (ev): 0.2045 0.2045 0.2047 0.2047 3.1227 3.1227 3.1241 3.1241 10.2396 10.2396 10.3013 10.3013 11.1904 11.1904 11.2636 11.2636 14.8442 14.8442 k = 0.4896 0.3067 0.3184 ( 808 PWs) bands (ev): 0.2078 0.2078 0.2082 0.2082 3.1263 3.1263 3.1292 3.1292 10.1320 10.1320 10.2379 10.2379 11.2145 11.2145 11.3428 11.3428 14.8834 14.8834 k = 0.4844 0.3157 0.3184 ( 804 PWs) bands (ev): 0.2134 0.2134 0.2139 0.2139 3.1329 3.1329 3.1371 3.1371 9.9934 9.9934 10.1243 10.1243 11.2680 11.2680 11.4311 11.4311 14.9518 14.9518 k = 0.4792 0.3248 0.3184 ( 804 PWs) bands (ev): 0.2213 0.2213 0.2220 0.2220 3.1422 3.1422 3.1480 3.1480 9.8337 9.8337 9.9770 9.9770 11.3360 11.3360 11.5197 11.5197 15.0480 15.0480 k = 0.4740 0.3338 0.3184 ( 806 PWs) bands (ev): 0.2315 0.2315 0.2323 0.2323 3.1545 3.1545 3.1618 3.1618 9.6594 9.6594 9.8079 9.8079 11.4085 11.4085 11.6040 11.6040 15.1700 15.1700 k = 0.4688 0.3428 0.3184 ( 806 PWs) bands (ev): 0.2438 0.2438 0.2448 0.2448 3.1695 3.1695 3.1786 3.1786 9.4745 9.4745 9.6244 9.6244 11.4803 11.4803 11.6824 11.6824 15.3150 15.3150 k = 0.4635 0.3518 0.3184 ( 806 PWs) bands (ev): 0.2584 0.2584 0.2595 0.2595 3.1873 3.1873 3.1982 3.1982 9.2817 9.2817 9.4314 9.4314 11.5490 11.5490 11.7543 11.7543 15.4797 15.4797 k = 0.4583 0.3608 0.3184 ( 802 PWs) bands (ev): 0.2751 0.2751 0.2763 0.2763 3.2079 3.2079 3.2207 3.2207 9.0832 9.0832 9.2318 9.2318 11.6137 11.6137 11.8200 11.8200 15.6600 15.6600 k = 0.4531 0.3699 0.3184 ( 802 PWs) bands (ev): 0.2939 0.2939 0.2952 0.2952 3.2311 3.2311 3.2460 3.2460 8.8807 8.8807 9.0279 9.0279 11.6744 11.6744 11.8803 11.8803 15.8484 15.8484 k = 0.4479 0.3789 0.3184 ( 802 PWs) bands (ev): 0.3147 0.3147 0.3162 0.3162 3.2570 3.2570 3.2742 3.2742 8.6753 8.6753 8.8213 8.8213 11.7313 11.7313 11.9360 11.9360 16.0265 16.0265 k = 0.4427 0.3879 0.3184 ( 802 PWs) bands (ev): 0.3376 0.3376 0.3391 0.3391 3.2855 3.2855 3.3053 3.3053 8.4683 8.4683 8.6133 8.6133 11.7848 11.7848 11.9878 11.9878 16.1528 16.1528 k = 0.4375 0.3969 0.3184 ( 804 PWs) bands (ev): 0.3624 0.3624 0.3639 0.3639 3.3165 3.3165 3.3391 3.3391 8.2605 8.2605 8.4050 8.4050 11.8355 11.8355 12.0367 12.0367 16.2214 16.2214 k = 0.4323 0.4059 0.3184 ( 804 PWs) bands (ev): 0.3889 0.3889 0.3905 0.3905 3.3499 3.3499 3.3757 3.3757 8.0528 8.0528 8.1972 8.1972 11.8837 11.8837 12.0830 12.0830 16.2680 16.2680 k = 0.4271 0.4150 0.3184 ( 804 PWs) bands (ev): 0.4173 0.4173 0.4189 0.4189 3.3856 3.3856 3.4149 3.4149 7.8458 7.8458 7.9908 7.9908 11.9299 11.9299 12.1274 12.1274 16.3089 16.3089 k = 0.4219 0.4240 0.3184 ( 802 PWs) bands (ev): 0.4472 0.4472 0.4488 0.4488 3.4235 3.4235 3.4568 3.4568 7.6403 7.6403 7.7866 7.7866 11.9744 11.9744 12.1703 12.1703 16.3488 16.3488 k = 0.4167 0.4330 0.3184 ( 802 PWs) bands (ev): 0.4786 0.4786 0.4801 0.4801 3.4634 3.4634 3.5013 3.5013 7.4369 7.4369 7.5851 7.5851 12.0173 12.0173 12.2119 12.2119 16.3894 16.3894 k = 0.4115 0.4420 0.3184 ( 802 PWs) bands (ev): 0.5113 0.5113 0.5128 0.5128 3.5052 3.5052 3.5482 3.5482 7.2362 7.2362 7.3871 7.3871 12.0589 12.0589 12.2524 12.2524 16.4315 16.4315 k = 0.4062 0.4511 0.3184 ( 802 PWs) bands (ev): 0.5451 0.5451 0.5465 0.5465 3.5487 3.5487 3.5975 3.5975 7.0387 7.0387 7.1933 7.1933 12.0992 12.0992 12.2919 12.2919 16.4754 16.4755 k = 0.4010 0.4601 0.3184 ( 804 PWs) bands (ev): 0.5799 0.5799 0.5811 0.5811 3.5935 3.5935 3.6489 3.6489 6.8452 6.8452 7.0044 7.0044 12.1383 12.1383 12.3305 12.3305 16.5213 16.5214 k = 0.3958 0.4691 0.3184 ( 804 PWs) bands (ev): 0.6153 0.6153 0.6163 0.6163 3.6393 3.6393 3.7024 3.7024 6.6562 6.6562 6.8212 6.8212 12.1761 12.1761 12.3681 12.3681 16.5693 16.5693 k = 0.3906 0.4781 0.3184 ( 804 PWs) bands (ev): 0.6511 0.6511 0.6519 0.6519 3.6857 3.6857 3.7577 3.7577 6.4724 6.4724 6.6447 6.6447 12.2125 12.2125 12.4045 12.4045 16.6193 16.6193 k = 0.3854 0.4871 0.3184 ( 800 PWs) bands (ev): 0.6869 0.6869 0.6875 0.6875 3.7323 3.7323 3.8144 3.8144 6.2948 6.2948 6.4757 6.4757 12.2475 12.2475 12.4397 12.4397 16.6714 16.6714 k = 0.3802 0.4962 0.3184 ( 800 PWs) bands (ev): 0.7224 0.7224 0.7227 0.7227 3.7783 3.7783 3.8721 3.8721 6.1243 6.1243 6.3154 6.3154 12.2807 12.2807 12.4734 12.4734 16.7255 16.7255 k = 0.3750 0.5052 0.3184 ( 800 PWs) bands (ev): 0.7570 0.7570 0.7571 0.7571 3.8230 3.8230 3.9302 3.9302 5.9620 5.9620 6.1653 6.1653 12.3119 12.3119 12.5052 12.5052 16.7814 16.7814 k = 0.3698 0.5142 0.3184 ( 800 PWs) bands (ev): 0.7902 0.7902 0.7904 0.7904 3.8654 3.8654 3.9881 3.9881 5.8092 5.8092 6.0267 6.0267 12.3409 12.3409 12.5349 12.5349 16.8390 16.8391 k = 0.3646 0.5232 0.3184 ( 800 PWs) bands (ev): 0.8213 0.8213 0.8218 0.8218 3.9046 3.9046 4.0444 4.0444 5.6679 5.6679 5.9016 5.9016 12.3673 12.3673 12.5622 12.5622 16.8978 16.8978 k = 0.3594 0.5322 0.3184 ( 800 PWs) bands (ev): 0.8499 0.8499 0.8507 0.8507 3.9392 3.9392 4.0978 4.0978 5.5402 5.5402 5.7918 5.7918 12.3908 12.3908 12.5865 12.5865 16.9574 16.9574 k = 0.3542 0.5413 0.3184 ( 804 PWs) bands (ev): 0.8752 0.8752 0.8763 0.8763 3.9681 3.9681 4.1463 4.1463 5.4289 5.4289 5.6993 5.6993 12.4110 12.4110 12.6074 12.6074 17.0167 17.0167 k = 0.3490 0.5503 0.3184 ( 806 PWs) bands (ev): 0.8964 0.8964 0.8978 0.8978 3.9902 3.9902 4.1874 4.1874 5.3374 5.3374 5.6261 5.6261 12.4273 12.4273 12.6246 12.6246 17.0736 17.0736 k = 0.3438 0.5593 0.3184 ( 802 PWs) bands (ev): 0.9127 0.9127 0.9143 0.9143 4.0052 4.0052 4.2182 4.2182 5.2694 5.2694 5.5735 5.5735 12.4396 12.4396 12.6374 12.6374 17.1244 17.1244 k = 0.3385 0.5683 0.3184 ( 798 PWs) bands (ev): 0.9232 0.9232 0.9248 0.9248 4.0131 4.0131 4.2367 4.2367 5.2279 5.2279 5.5422 5.5422 12.4472 12.4472 12.6454 12.6454 17.1617 17.1617 k = 0.3333 0.5774 0.3184 ( 798 PWs) bands (ev): 0.9268 0.9268 0.9285 0.9285 4.0153 4.0153 4.2425 4.2425 5.2142 5.2142 5.5320 5.5320 12.4498 12.4498 12.6482 12.6482 17.1757 17.1757 k = 0.3333 0.5774 0.3184 ( 798 PWs) bands (ev): 0.9268 0.9268 0.9285 0.9285 4.0153 4.0153 4.2425 4.2425 5.2142 5.2142 5.5320 5.5320 12.4498 12.4498 12.6482 12.6482 17.1757 17.1757 k = 0.3280 0.5682 0.3184 ( 798 PWs) bands (ev): 0.9228 0.9228 0.9244 0.9244 4.0139 4.0139 4.2377 4.2377 5.2274 5.2274 5.5420 5.5420 12.4470 12.4470 12.6452 12.6452 17.1628 17.1628 k = 0.3228 0.5590 0.3184 ( 802 PWs) bands (ev): 0.9100 0.9100 0.9115 0.9115 4.0116 4.0116 4.2267 4.2267 5.2642 5.2642 5.5705 5.5705 12.4383 12.4383 12.6360 12.6360 17.1332 17.1332 k = 0.3175 0.5499 0.3184 ( 802 PWs) bands (ev): 0.8880 0.8880 0.8892 0.8892 4.0113 4.0113 4.2146 4.2146 5.3201 5.3201 5.6151 5.6151 12.4234 12.4234 12.6202 12.6202 17.0993 17.0993 k = 0.3122 0.5407 0.3184 ( 798 PWs) bands (ev): 0.8562 0.8562 0.8571 0.8571 4.0158 4.0158 4.2062 4.2062 5.3908 5.3908 5.6735 5.6735 12.4023 12.4023 12.5977 12.5977 17.0685 17.0685 k = 0.3069 0.5315 0.3184 ( 802 PWs) bands (ev): 0.8146 0.8146 0.8151 0.8151 4.0273 4.0273 4.2049 4.2049 5.4729 5.4729 5.7438 5.7438 12.3747 12.3747 12.5684 12.5684 17.0445 17.0445 k = 0.3016 0.5224 0.3184 ( 802 PWs) bands (ev): 0.7632 0.7632 0.7632 0.7632 4.0474 4.0474 4.2129 4.2129 5.5641 5.5641 5.8240 5.8240 12.3408 12.3408 12.5324 12.5324 17.0291 17.0292 k = 0.2963 0.5132 0.3184 ( 802 PWs) bands (ev): 0.7021 0.7021 0.7025 0.7025 4.0771 4.0771 4.2318 4.2318 5.6626 5.6626 5.9127 5.9127 12.3006 12.3006 12.4898 12.4898 17.0229 17.0229 k = 0.2910 0.5040 0.3184 ( 802 PWs) bands (ev): 0.6322 0.6322 0.6330 0.6330 4.1171 4.1171 4.2619 4.2619 5.7672 5.7672 6.0088 6.0088 12.2544 12.2544 12.4409 12.4409 17.0262 17.0262 k = 0.2857 0.4949 0.3184 ( 802 PWs) bands (ev): 0.5544 0.5544 0.5557 0.5557 4.1672 4.1672 4.3035 4.3035 5.8769 5.8769 6.1113 6.1113 12.2025 12.2025 12.3862 12.3862 17.0385 17.0385 k = 0.2804 0.4857 0.3184 ( 806 PWs) bands (ev): 0.4697 0.4697 0.4713 0.4713 4.2273 4.2273 4.3561 4.3561 5.9911 5.9911 6.2195 6.2195 12.1454 12.1454 12.3260 12.3260 17.0595 17.0596 k = 0.2751 0.4765 0.3184 ( 810 PWs) bands (ev): 0.3789 0.3789 0.3808 0.3808 4.2971 4.2971 4.4194 4.4194 6.1094 6.1094 6.3327 6.3327 12.0834 12.0834 12.2609 12.2609 17.0814 17.0815 k = 0.2698 0.4674 0.3184 ( 810 PWs) bands (ev): 0.2831 0.2831 0.2852 0.2852 4.3760 4.3760 4.4926 4.4926 6.2314 6.2314 6.4506 6.4506 12.0170 12.0170 12.1915 12.1915 17.1101 17.1101 k = 0.2646 0.4582 0.3184 ( 810 PWs) bands (ev): 0.1831 0.1831 0.1854 0.1854 4.4634 4.4634 4.5752 4.5752 6.3567 6.3567 6.5727 6.5727 11.9469 11.9469 12.1185 12.1185 17.1446 17.1446 k = 0.2593 0.4491 0.3184 ( 810 PWs) bands (ev): 0.0798 0.0798 0.0822 0.0822 4.5588 4.5588 4.6663 4.6663 6.4851 6.4851 6.6987 6.6987 11.8735 11.8735 12.0423 12.0423 17.1839 17.1839 k = 0.2540 0.4399 0.3184 ( 810 PWs) bands (ev): -0.0262 -0.0262 -0.0237 -0.0237 4.6616 4.6616 4.7655 4.7655 6.6164 6.6164 6.8283 6.8283 11.7974 11.7974 11.9636 11.9636 17.2269 17.2269 k = 0.2487 0.4307 0.3184 ( 810 PWs) bands (ev): -0.1340 -0.1340 -0.1315 -0.1315 4.7713 4.7713 4.8720 4.8720 6.7504 6.7504 6.9613 6.9613 11.7192 11.7192 11.8831 11.8831 17.2721 17.2722 k = 0.2434 0.4216 0.3184 ( 810 PWs) bands (ev): -0.2431 -0.2431 -0.2406 -0.2406 4.8874 4.8874 4.9854 4.9854 6.8868 6.8868 7.0974 7.0974 11.6393 11.6393 11.8013 11.8013 17.3182 17.3182 k = 0.2381 0.4124 0.3184 ( 810 PWs) bands (ev): -0.3529 -0.3529 -0.3505 -0.3505 5.0094 5.0094 5.1052 5.1052 7.0255 7.0255 7.2364 7.2364 11.5583 11.5583 11.7187 11.7187 17.3635 17.3635 k = 0.2328 0.4032 0.3184 ( 810 PWs) bands (ev): -0.4630 -0.4630 -0.4607 -0.4607 5.1369 5.1369 5.2307 5.2307 7.1664 7.1664 7.3781 7.3781 11.4768 11.4768 11.6360 11.6360 17.4063 17.4063 k = 0.2275 0.3941 0.3184 ( 806 PWs) bands (ev): -0.5730 -0.5730 -0.5708 -0.5708 5.2696 5.2696 5.3617 5.3617 7.3091 7.3091 7.5223 7.5223 11.3951 11.3951 11.5536 11.5536 17.4447 17.4447 k = 0.2222 0.3849 0.3184 ( 802 PWs) bands (ev): -0.6825 -0.6825 -0.6804 -0.6804 5.4070 5.4070 5.4978 5.4978 7.4536 7.4536 7.6689 7.6689 11.3138 11.3138 11.4720 11.4720 17.4770 17.4770 k = 0.2169 0.3757 0.3184 ( 806 PWs) bands (ev): -0.7913 -0.7913 -0.7893 -0.7893 5.5489 5.5489 5.6386 5.6386 7.5995 7.5995 7.8176 7.8176 11.2333 11.2333 11.3919 11.3919 17.5014 17.5014 k = 0.2116 0.3666 0.3184 ( 806 PWs) bands (ev): -0.8990 -0.8990 -0.8971 -0.8971 5.6949 5.6949 5.7836 5.7836 7.7466 7.7466 7.9681 7.9681 11.1543 11.1543 11.3138 11.3138 17.5166 17.5166 k = 0.2063 0.3574 0.3184 ( 806 PWs) bands (ev): -1.0054 -1.0054 -1.0036 -1.0036 5.8447 5.8447 5.9327 5.9327 7.8946 7.8946 8.1202 8.1202 11.0771 11.0771 11.2382 11.2382 17.5217 17.5217 k = 0.2011 0.3482 0.3184 ( 806 PWs) bands (ev): -1.1103 -1.1103 -1.1087 -1.1087 5.9979 5.9979 6.0854 6.0854 8.0431 8.0431 8.2736 8.2736 11.0024 11.0024 11.1658 11.1658 17.5163 17.5163 k = 0.1958 0.3391 0.3184 ( 806 PWs) bands (ev): -1.2135 -1.2135 -1.2120 -1.2120 6.1544 6.1544 6.2414 6.2414 8.1916 8.1916 8.4279 8.4279 10.9307 10.9307 11.0973 11.0973 17.5008 17.5008 k = 0.1905 0.3299 0.3184 ( 810 PWs) bands (ev): -1.3150 -1.3150 -1.3135 -1.3135 6.3136 6.3136 6.4003 6.4003 8.3397 8.3397 8.5825 8.5825 10.8630 10.8630 11.0334 11.0334 17.4760 17.4760 k = 0.1852 0.3208 0.3184 ( 814 PWs) bands (ev): -1.4144 -1.4144 -1.4131 -1.4131 6.4753 6.4753 6.5617 6.5617 8.4866 8.4866 8.7370 8.7370 10.7999 10.7999 10.9752 10.9752 17.4431 17.4431 k = 0.1799 0.3116 0.3184 ( 810 PWs) bands (ev): -1.5118 -1.5118 -1.5106 -1.5106 6.6390 6.6390 6.7252 6.7252 8.6317 8.6317 8.8903 8.8903 10.7427 10.7427 10.9238 10.9238 17.4037 17.4037 k = 0.1746 0.3024 0.3184 ( 806 PWs) bands (ev): -1.6069 -1.6069 -1.6058 -1.6058 6.8042 6.8042 6.8903 6.8903 8.7739 8.7739 9.0415 9.0415 10.6929 10.6929 10.8805 10.8805 17.3592 17.3592 k = 0.1693 0.2933 0.3184 ( 808 PWs) bands (ev): -1.6998 -1.6998 -1.6988 -1.6988 6.9703 6.9703 7.0562 7.0562 8.9121 8.9121 9.1889 9.1889 10.6524 10.6524 10.8468 10.8468 17.3110 17.3110 k = 0.1640 0.2841 0.3184 ( 804 PWs) bands (ev): -1.7903 -1.7903 -1.7894 -1.7894 7.1366 7.1366 7.2223 7.2223 9.0450 9.0450 9.3304 9.3304 10.6239 10.6239 10.8247 10.8247 17.2605 17.2605 k = 0.1587 0.2749 0.3184 ( 792 PWs) bands (ev): -1.8784 -1.8784 -1.8776 -1.8776 7.3023 7.3023 7.3875 7.3875 9.1712 9.1712 9.4633 9.4633 10.6108 10.6108 10.8162 10.8162 17.2089 17.2089 k = 0.1534 0.2658 0.3184 ( 792 PWs) bands (ev): -1.9639 -1.9639 -1.9632 -1.9632 7.4663 7.4663 7.5507 7.5507 9.2896 9.2896 9.5840 9.5840 10.6174 10.6174 10.8235 10.8235 17.1573 17.1573 k = 0.1481 0.2566 0.3184 ( 792 PWs) bands (ev): -2.0469 -2.0469 -2.0463 -2.0463 7.6273 7.6273 7.7104 7.7104 9.3994 9.3994 9.6893 9.6893 10.6479 10.6479 10.8486 10.8486 17.1066 17.1066 k = 0.1429 0.2474 0.3184 ( 792 PWs) bands (ev): -2.1273 -2.1273 -2.1267 -2.1267 7.7836 7.7836 7.8647 7.8647 9.5009 9.5009 9.7779 9.7779 10.7051 10.7051 10.8927 10.8927 17.0577 17.0577 k = 0.1376 0.2383 0.3184 ( 788 PWs) bands (ev): -2.2050 -2.2050 -2.2045 -2.2045 7.9331 7.9331 8.0112 8.0112 9.5960 9.5960 9.8517 9.8517 10.7886 10.7886 10.9560 10.9560 17.0113 17.0113 k = 0.1323 0.2291 0.3184 ( 792 PWs) bands (ev): -2.2800 -2.2800 -2.2796 -2.2796 8.0736 8.0736 8.1473 8.1473 9.6878 9.6878 9.9163 9.9163 10.8949 10.8949 11.0373 11.0373 16.9681 16.9681 k = 0.1270 0.2199 0.3184 ( 796 PWs) bands (ev): -2.3523 -2.3523 -2.3519 -2.3519 8.2023 8.2023 8.2701 8.2701 9.7809 9.7809 9.9791 9.9791 11.0186 11.0186 11.1348 11.1348 16.9288 16.9288 k = 0.1217 0.2108 0.3184 ( 800 PWs) bands (ev): -2.4218 -2.4218 -2.4214 -2.4214 8.3165 8.3165 8.3770 8.3770 9.8801 9.8801 10.0476 10.0476 11.1545 11.1545 11.2455 11.2455 16.8941 16.8941 k = 0.1164 0.2016 0.3184 ( 796 PWs) bands (ev): -2.4885 -2.4885 -2.4882 -2.4882 8.4140 8.4140 8.4660 8.4660 9.9897 9.9897 10.1274 10.1274 11.2986 11.2986 11.3667 11.3667 16.8646 16.8646 k = 0.1111 0.1925 0.3184 ( 796 PWs) bands (ev): -2.5523 -2.5523 -2.5521 -2.5521 8.4936 8.4936 8.5365 8.5365 10.1122 10.1122 10.2224 10.2224 11.4475 11.4475 11.4957 11.4957 16.8408 16.8408 k = 0.1058 0.1833 0.3184 ( 796 PWs) bands (ev): -2.6133 -2.6133 -2.6131 -2.6131 8.5552 8.5552 8.5894 8.5894 10.2485 10.2485 10.3343 10.3343 11.5988 11.5988 11.6300 11.6300 16.8234 16.8234 k = 0.1005 0.1741 0.3184 ( 792 PWs) bands (ev): -2.6715 -2.6715 -2.6713 -2.6713 8.6002 8.6002 8.6266 8.6266 10.3980 10.3980 10.4626 10.4626 11.7508 11.7508 11.7675 11.7675 16.8131 16.8131 k = 0.0952 0.1650 0.3184 ( 796 PWs) bands (ev): -2.7267 -2.7267 -2.7266 -2.7266 8.6307 8.6307 8.6505 8.6505 10.5589 10.5589 10.6057 10.6057 11.9019 11.9019 11.9066 11.9066 16.8105 16.8105 k = 0.0899 0.1558 0.3184 ( 796 PWs) bands (ev): -2.7791 -2.7791 -2.7789 -2.7789 8.6492 8.6492 8.6638 8.6638 10.7290 10.7290 10.7613 10.7613 12.0456 12.0456 12.0508 12.0508 16.8161 16.8161 k = 0.0847 0.1466 0.3184 ( 796 PWs) bands (ev): -2.8285 -2.8285 -2.8283 -2.8283 8.6585 8.6585 8.6691 8.6691 10.9062 10.9062 10.9267 10.9267 12.1834 12.1834 12.1966 12.1966 16.8307 16.8307 k = 0.0794 0.1375 0.3184 ( 800 PWs) bands (ev): -2.8749 -2.8749 -2.8748 -2.8748 8.6606 8.6606 8.6682 8.6682 11.0882 11.0882 11.0992 11.0992 12.3187 12.3187 12.3382 12.3382 16.8547 16.8547 k = 0.0741 0.1283 0.3184 ( 802 PWs) bands (ev): -2.9185 -2.9185 -2.9184 -2.9184 8.6576 8.6576 8.6629 8.6629 11.2729 11.2729 11.2765 11.2765 12.4507 12.4507 12.4749 12.4749 16.8886 16.8886 k = 0.0688 0.1191 0.3184 ( 802 PWs) bands (ev): -2.9590 -2.9590 -2.9590 -2.9590 8.6508 8.6508 8.6546 8.6546 11.4562 11.4562 11.4583 11.4583 12.5787 12.5787 12.6061 12.6061 16.9328 16.9328 k = 0.0635 0.1100 0.3184 ( 802 PWs) bands (ev): -2.9966 -2.9966 -2.9966 -2.9966 8.6417 8.6417 8.6443 8.6443 11.6360 11.6360 11.6424 11.6424 12.7020 12.7020 12.7311 12.7311 16.9874 16.9874 k = 0.0582 0.1008 0.3184 ( 802 PWs) bands (ev): -3.0312 -3.0312 -3.0312 -3.0312 8.6310 8.6310 8.6328 8.6328 11.8137 11.8137 11.8230 11.8230 12.8205 12.8205 12.8499 12.8499 17.0523 17.0523 k = 0.0529 0.0916 0.3184 ( 802 PWs) bands (ev): -3.0628 -3.0628 -3.0628 -3.0628 8.6196 8.6196 8.6208 8.6208 11.9867 11.9867 11.9977 11.9977 12.9338 12.9338 12.9623 12.9623 17.1269 17.1269 k = 0.0476 0.0825 0.3184 ( 806 PWs) bands (ev): -3.0915 -3.0915 -3.0914 -3.0914 8.6081 8.6081 8.6088 8.6088 12.1524 12.1524 12.1640 12.1640 13.0423 13.0423 13.0685 13.0685 17.2100 17.2100 k = 0.0423 0.0733 0.3184 ( 806 PWs) bands (ev): -3.1171 -3.1171 -3.1171 -3.1171 8.5968 8.5968 8.5973 8.5973 12.3080 12.3080 12.3191 12.3191 13.1461 13.1461 13.1689 13.1689 17.2996 17.2996 k = 0.0370 0.0642 0.3184 ( 806 PWs) bands (ev): -3.1397 -3.1397 -3.1397 -3.1397 8.5862 8.5862 8.5865 8.5865 12.4505 12.4505 12.4601 12.4601 13.2453 13.2453 13.2638 13.2638 17.3924 17.3925 k = 0.0317 0.0550 0.3184 ( 808 PWs) bands (ev): -3.1593 -3.1593 -3.1593 -3.1593 8.5765 8.5765 8.5767 8.5767 12.5770 12.5770 12.5845 12.5845 13.3395 13.3395 13.3533 13.3533 17.4837 17.4837 k = 0.0265 0.0458 0.3184 ( 808 PWs) bands (ev): -3.1759 -3.1759 -3.1759 -3.1759 8.5680 8.5680 8.5681 8.5681 12.6851 12.6851 12.6902 12.6902 13.4275 13.4275 13.4367 13.4367 17.5664 17.5664 k = 0.0212 0.0367 0.3184 ( 808 PWs) bands (ev): -3.1895 -3.1895 -3.1895 -3.1895 8.5608 8.5608 8.5609 8.5609 12.7733 12.7733 12.7763 12.7763 13.5069 13.5069 13.5122 13.5122 17.6326 17.6326 k = 0.0159 0.0275 0.3184 ( 808 PWs) bands (ev): -3.2001 -3.2001 -3.2001 -3.2001 8.5551 8.5551 8.5551 8.5551 12.8411 12.8411 12.8424 12.8424 13.5743 13.5743 13.5768 13.5768 17.6765 17.6765 k = 0.0106 0.0183 0.3184 ( 808 PWs) bands (ev): -3.2077 -3.2077 -3.2077 -3.2077 8.5510 8.5510 8.5510 8.5510 12.8886 12.8886 12.8890 12.8890 13.6261 13.6261 13.6269 13.6269 17.6997 17.7005 k = 0.0053 0.0092 0.3184 ( 808 PWs) bands (ev): -3.2122 -3.2122 -3.2122 -3.2122 8.5485 8.5485 8.5485 8.5485 12.9167 12.9167 12.9167 12.9167 13.6587 13.6587 13.6588 13.6588 17.7065 17.7067 k = 0.0000 0.0000 0.3184 ( 808 PWs) bands (ev): -3.2137 -3.2137 -3.2137 -3.2137 8.5476 8.5476 8.5476 8.5476 12.9259 12.9259 12.9259 12.9259 13.6698 13.6698 13.6698 13.6698 17.7079 17.7079 k = 0.5000 0.2887 0.3184 ( 796 PWs) bands (ev): 0.2034 0.2034 0.2034 0.2034 3.1219 3.1219 3.1219 3.1219 10.3010 10.3010 10.3010 10.3010 11.2077 11.2077 11.2077 11.2077 14.8351 14.8351 k = 0.5000 0.2887 0.3081 ( 800 PWs) bands (ev): 0.1499 0.1499 0.2558 0.2558 3.0699 3.0699 3.1805 3.1805 10.2155 10.2155 10.3856 10.3856 11.0944 11.0944 11.3093 11.3093 14.7531 14.7531 k = 0.5000 0.2887 0.2978 ( 800 PWs) bands (ev): 0.0956 0.0956 0.3065 0.3065 3.0250 3.0250 3.2451 3.2451 10.1296 10.1296 10.4668 10.4668 10.9736 10.9736 11.3960 11.3960 14.6568 14.6568 k = 0.5000 0.2887 0.2875 ( 804 PWs) bands (ev): 0.0410 0.0410 0.3550 0.3550 2.9875 2.9875 3.3154 3.3154 10.0437 10.0437 10.5366 10.5366 10.8553 10.8553 11.4657 11.4657 14.5542 14.5542 k = 0.5000 0.2887 0.2773 ( 806 PWs) bands (ev): -0.0136 -0.0136 0.4009 0.4009 2.9581 2.9581 3.3910 3.3910 9.9573 9.9573 10.5573 10.5573 10.7786 10.7786 11.5163 11.5163 14.4500 14.4500 k = 0.5000 0.2887 0.2670 ( 814 PWs) bands (ev): -0.0680 -0.0680 0.4437 0.4437 2.9372 2.9372 3.4714 3.4714 9.8698 9.8698 10.4738 10.4738 10.7999 10.7999 11.5468 11.5468 14.3470 14.3470 k = 0.5000 0.2887 0.2567 ( 814 PWs) bands (ev): -0.1216 -0.1216 0.4828 0.4828 2.9253 2.9253 3.5564 3.5564 9.7800 9.7800 10.3417 10.3417 10.8645 10.8645 11.5578 11.5578 14.2470 14.2470 k = 0.5000 0.2887 0.2465 ( 806 PWs) bands (ev): -0.1744 -0.1744 0.5180 0.5180 2.9227 2.9227 3.6457 3.6457 9.6856 9.6856 10.1997 10.1997 10.9331 10.9331 11.5523 11.5523 14.1507 14.1507 k = 0.5000 0.2887 0.2362 ( 806 PWs) bands (ev): -0.2261 -0.2261 0.5488 0.5488 2.9298 2.9298 3.7389 3.7389 9.5837 9.5837 10.0598 10.0598 10.9913 10.9913 11.5378 11.5378 14.0588 14.0588 k = 0.5000 0.2887 0.2259 ( 810 PWs) bands (ev): -0.2766 -0.2766 0.5750 0.5750 2.9468 2.9468 3.8358 3.8358 9.4705 9.4705 9.9286 9.9286 11.0249 11.0249 11.5279 11.5279 13.9714 13.9714 k = 0.5000 0.2887 0.2157 ( 810 PWs) bands (ev): -0.3256 -0.3256 0.5967 0.5967 2.9735 2.9735 3.9361 3.9361 9.3429 9.3429 9.8108 9.8108 11.0183 11.0183 11.5396 11.5396 13.8887 13.8887 k = 0.5000 0.2887 0.2054 ( 810 PWs) bands (ev): -0.3730 -0.3730 0.6137 0.6137 3.0101 3.0101 4.0395 4.0395 9.2003 9.2003 9.7083 9.7083 10.9661 10.9661 11.5808 11.5808 13.8107 13.8107 k = 0.5000 0.2887 0.1951 ( 808 PWs) bands (ev): -0.4186 -0.4186 0.6265 0.6265 3.0561 3.0561 4.1457 4.1457 9.0448 9.0448 9.6197 9.6197 10.8768 10.8768 11.6453 11.6453 13.7373 13.7373 k = 0.5000 0.2887 0.1849 ( 806 PWs) bands (ev): -0.4624 -0.4624 0.6351 0.6351 3.1111 3.1111 4.2545 4.2545 8.8799 8.8799 9.5423 9.5423 10.7623 10.7623 11.7241 11.7241 13.6685 13.6685 k = 0.5000 0.2887 0.1746 ( 806 PWs) bands (ev): -0.5043 -0.5043 0.6401 0.6401 3.1748 3.1748 4.3655 4.3655 8.7087 8.7087 9.4737 9.4737 10.6310 10.6310 11.8105 11.8105 13.6040 13.6040 k = 0.5000 0.2887 0.1643 ( 808 PWs) bands (ev): -0.5441 -0.5441 0.6419 0.6419 3.2464 3.2464 4.4785 4.4785 8.5338 8.5338 9.4120 9.4120 10.4888 10.4888 11.9010 11.9010 13.5439 13.5439 k = 0.5000 0.2887 0.1540 ( 808 PWs) bands (ev): -0.5818 -0.5818 0.6410 0.6410 3.3254 3.3254 4.5930 4.5930 8.3569 8.3569 9.3558 9.3558 10.3395 10.3395 11.9933 11.9933 13.4880 13.4880 k = 0.5000 0.2887 0.1438 ( 808 PWs) bands (ev): -0.6173 -0.6173 0.6378 0.6378 3.4111 3.4111 4.7086 4.7086 8.1795 8.1795 9.3044 9.3044 10.1858 10.1858 12.0859 12.0859 13.4362 13.4362 k = 0.5000 0.2887 0.1335 ( 808 PWs) bands (ev): -0.6506 -0.6506 0.6329 0.6329 3.5026 3.5026 4.8248 4.8248 8.0027 8.0027 9.2572 9.2572 10.0301 10.0301 12.1777 12.1777 13.3884 13.3884 k = 0.5000 0.2887 0.1232 ( 806 PWs) bands (ev): -0.6816 -0.6816 0.6267 0.6267 3.5994 3.5994 4.9410 4.9410 7.8275 7.8275 9.2136 9.2136 9.8744 9.8744 12.2677 12.2677 13.3445 13.3445 k = 0.5000 0.2887 0.1130 ( 802 PWs) bands (ev): -0.7103 -0.7103 0.6195 0.6195 3.7005 3.7005 5.0566 5.0566 7.6549 7.6549 9.1732 9.1732 9.7205 9.7205 12.3551 12.3551 13.3044 13.3044 k = 0.5000 0.2887 0.1027 ( 802 PWs) bands (ev): -0.7366 -0.7366 0.6119 0.6119 3.8050 3.8050 5.1705 5.1705 7.4858 7.4858 9.1355 9.1355 9.5704 9.5704 12.4391 12.4391 13.2680 13.2680 k = 0.5000 0.2887 0.0924 ( 812 PWs) bands (ev): -0.7605 -0.7605 0.6041 0.6041 3.9119 3.9119 5.2818 5.2818 7.3213 7.3213 9.0992 9.0992 9.4266 9.4266 12.5188 12.5188 13.2353 13.2353 k = 0.5000 0.2887 0.0822 ( 812 PWs) bands (ev): -0.7819 -0.7819 0.5963 0.5963 4.0201 4.0201 5.3889 5.3889 7.1629 7.1629 9.0619 9.0619 9.2934 9.2934 12.5933 12.5933 13.2062 13.2062 k = 0.5000 0.2887 0.0719 ( 810 PWs) bands (ev): -0.8009 -0.8009 0.5890 0.5890 4.1281 4.1281 5.4903 5.4903 7.0123 7.0123 9.0160 9.0160 9.1800 9.1800 12.6618 12.6618 13.1807 13.1807 k = 0.5000 0.2887 0.0616 ( 806 PWs) bands (ev): -0.8174 -0.8174 0.5822 0.5822 4.2339 4.2339 5.5838 5.5838 6.8716 6.8716 8.9474 8.9474 9.1023 9.1023 12.7234 12.7234 13.1586 13.1586 k = 0.5000 0.2887 0.0513 ( 806 PWs) bands (ev): -0.8314 -0.8314 0.5762 0.5762 4.3352 4.3352 5.6666 5.6666 6.7438 6.7438 8.8593 8.8593 9.0598 9.0598 12.7774 12.7774 13.1400 13.1400 k = 0.5000 0.2887 0.0411 ( 810 PWs) bands (ev): -0.8428 -0.8428 0.5711 0.5711 4.4287 4.4287 5.7360 5.7360 6.6326 6.6326 8.7716 8.7716 9.0348 9.0348 12.8227 12.8227 13.1249 13.1249 k = 0.5000 0.2887 0.0308 ( 810 PWs) bands (ev): -0.8517 -0.8517 0.5670 0.5670 4.5101 4.5101 5.7890 5.7890 6.5424 6.5424 8.6961 8.6961 9.0185 9.0185 12.8589 12.8589 13.1131 13.1131 k = 0.5000 0.2887 0.0205 ( 814 PWs) bands (ev): -0.8581 -0.8581 0.5640 0.5640 4.5744 4.5744 5.8243 5.8243 6.4770 6.4770 8.6386 8.6386 9.0078 9.0078 12.8852 12.8852 13.1047 13.1047 k = 0.5000 0.2887 0.0103 ( 820 PWs) bands (ev): -0.8620 -0.8620 0.5622 0.5622 4.6161 4.6161 5.8431 5.8431 6.4382 6.4382 8.6027 8.6027 9.0016 9.0016 12.9012 12.9012 13.0997 13.0997 k = 0.5000 0.2887-0.0000 ( 820 PWs) bands (ev): -0.8633 -0.8633 0.5616 0.5616 4.6306 4.6306 5.8488 5.8488 6.4255 6.4255 8.5905 8.5905 8.9996 8.9996 12.9065 12.9065 13.0980 13.0980 k = 0.3333 0.5774-0.0000 ( 807 PWs) bands (ev): 0.4579 0.4579 0.4947 0.4947 3.9520 3.9520 6.6120 6.6120 7.0083 7.0083 7.7605 7.7605 7.9818 7.9818 8.2079 8.2079 12.4090 12.4090 k = 0.3333 0.5774 0.0103 ( 801 PWs) bands (ev): 0.4589 0.4589 0.4956 0.4956 3.9535 3.9535 6.5920 6.5920 6.9778 6.9778 7.7798 7.7798 8.0046 8.0046 8.2155 8.2155 12.4182 12.4182 k = 0.3333 0.5774 0.0205 ( 798 PWs) bands (ev): 0.4617 0.4617 0.4983 0.4983 3.9579 3.9579 6.5358 6.5358 6.8977 6.8977 7.8207 7.8207 8.0695 8.0695 8.2443 8.2443 12.4455 12.4455 k = 0.3333 0.5774 0.0308 ( 798 PWs) bands (ev): 0.4664 0.4664 0.5027 0.5027 3.9653 3.9653 6.4516 6.4516 6.7876 6.7876 7.8504 7.8504 8.1681 8.1681 8.3077 8.3077 12.4905 12.4905 k = 0.3333 0.5774 0.0411 ( 798 PWs) bands (ev): 0.4730 0.4730 0.5089 0.5089 3.9756 3.9756 6.3484 6.3484 6.6620 6.6620 7.8502 7.8502 8.2914 8.2914 8.4109 8.4109 12.5524 12.5524 k = 0.3333 0.5774 0.0513 ( 798 PWs) bands (ev): 0.4813 0.4813 0.5169 0.5169 3.9888 3.9888 6.2331 6.2331 6.5289 6.5289 7.8220 7.8220 8.4325 8.4325 8.5449 8.5449 12.6302 12.6302 k = 0.3333 0.5774 0.0616 ( 798 PWs) bands (ev): 0.4915 0.4915 0.5264 0.5264 4.0050 4.0050 6.1106 6.1106 6.3927 6.3927 7.7737 7.7737 8.5865 8.5865 8.6985 8.6985 12.7229 12.7229 k = 0.3333 0.5774 0.0719 ( 798 PWs) bands (ev): 0.5034 0.5034 0.5376 0.5376 4.0240 4.0240 5.9843 5.9843 6.2559 6.2559 7.7111 7.7111 8.7499 8.7499 8.8644 8.8644 12.8293 12.8293 k = 0.3333 0.5774 0.0822 ( 792 PWs) bands (ev): 0.5169 0.5169 0.5504 0.5504 4.0460 4.0460 5.8564 5.8564 6.1199 6.1199 7.6379 7.6379 8.9206 8.9206 9.0387 9.0387 12.9483 12.9483 k = 0.3333 0.5774 0.0924 ( 786 PWs) bands (ev): 0.5321 0.5321 0.5647 0.5647 4.0708 4.0708 5.7284 5.7284 5.9858 5.9858 7.5566 7.5566 9.0969 9.0969 9.2189 9.2189 13.0788 13.0788 k = 0.3333 0.5774 0.1027 ( 786 PWs) bands (ev): 0.5488 0.5488 0.5803 0.5803 4.0985 4.0985 5.6014 5.6014 5.8543 5.8543 7.4689 7.4689 9.2776 9.2776 9.4035 9.4035 13.2197 13.2197 k = 0.3333 0.5774 0.1130 ( 786 PWs) bands (ev): 0.5668 0.5668 0.5973 0.5973 4.1289 4.1289 5.4762 5.4762 5.7259 5.7259 7.3762 7.3762 9.4619 9.4619 9.5915 9.5915 13.3702 13.3702 k = 0.3333 0.5774 0.1232 ( 786 PWs) bands (ev): 0.5862 0.5862 0.6155 0.6155 4.1621 4.1621 5.3536 5.3536 5.6011 5.6011 7.2795 7.2795 9.6489 9.6489 9.7821 9.7821 13.5293 13.5293 k = 0.3333 0.5774 0.1335 ( 786 PWs) bands (ev): 0.6067 0.6067 0.6347 0.6347 4.1979 4.1979 5.2340 5.2340 5.4803 5.4803 7.1798 7.1798 9.8380 9.8380 9.9747 9.9747 13.6964 13.6964 k = 0.3333 0.5774 0.1438 ( 792 PWs) bands (ev): 0.6283 0.6283 0.6548 0.6548 4.2364 4.2364 5.1178 5.1178 5.3638 5.3638 7.0780 7.0780 10.0287 10.0287 10.1687 10.1687 13.8707 13.8707 k = 0.3333 0.5774 0.1540 ( 792 PWs) bands (ev): 0.6507 0.6507 0.6757 0.6757 4.2772 4.2772 5.0055 5.0055 5.2521 5.2521 6.9745 6.9745 10.2201 10.2201 10.3635 10.3635 14.0518 14.0518 k = 0.3333 0.5774 0.1643 ( 786 PWs) bands (ev): 0.6739 0.6739 0.6972 0.6972 4.3202 4.3202 4.8974 4.8974 5.1458 5.1458 6.8700 6.8700 10.4118 10.4118 10.5586 10.5586 14.2390 14.2390 k = 0.3333 0.5774 0.1746 ( 792 PWs) bands (ev): 0.6975 0.6975 0.7191 0.7191 4.3649 4.3649 4.7939 4.7939 5.0453 5.0453 6.7651 6.7651 10.6031 10.6031 10.7532 10.7532 14.4321 14.4321 k = 0.3333 0.5774 0.1849 ( 789 PWs) bands (ev): 0.7213 0.7213 0.7412 0.7412 4.4106 4.4106 4.6952 4.6952 4.9519 4.9519 6.6600 6.6600 10.7931 10.7931 10.9466 10.9466 14.6305 14.6305 k = 0.3333 0.5774 0.1951 ( 789 PWs) bands (ev): 0.7452 0.7452 0.7632 0.7632 4.4556 4.4556 4.6018 4.6018 4.8675 4.8675 6.5553 6.5553 10.9809 10.9809 11.1380 11.1380 14.8339 14.8339 k = 0.3333 0.5774 0.2054 ( 795 PWs) bands (ev): 0.7688 0.7688 0.7850 0.7850 4.4954 4.4954 4.5140 4.5140 4.7965 4.7965 6.4512 6.4512 11.1656 11.1656 11.3263 11.3263 15.0421 15.0421 k = 0.3333 0.5774 0.2157 ( 795 PWs) bands (ev): 0.7919 0.7919 0.8062 0.8062 4.4321 4.4321 4.5194 4.5194 4.7501 4.7501 6.3481 6.3481 11.3459 11.3459 11.5104 11.5104 15.2548 15.2548 k = 0.3333 0.5774 0.2259 ( 795 PWs) bands (ev): 0.8142 0.8142 0.8265 0.8265 4.3566 4.3566 4.5114 4.5114 4.7445 4.7445 6.2463 6.2463 11.5203 11.5203 11.6888 11.6888 15.4718 15.4718 k = 0.3333 0.5774 0.2362 ( 795 PWs) bands (ev): 0.8353 0.8353 0.8458 0.8458 4.2876 4.2876 4.4751 4.4751 4.7761 4.7761 6.1461 6.1461 11.6871 11.6871 11.8598 11.8598 15.6928 15.6928 k = 0.3333 0.5774 0.2465 ( 804 PWs) bands (ev): 0.8550 0.8550 0.8637 0.8637 4.2257 4.2257 4.4290 4.4290 4.8268 4.8268 6.0478 6.0478 11.8443 11.8443 12.0212 12.0212 15.9178 15.9178 k = 0.3333 0.5774 0.2567 ( 804 PWs) bands (ev): 0.8729 0.8729 0.8799 0.8799 4.1712 4.1712 4.3834 4.3834 4.8862 4.8862 5.9519 5.9519 11.9895 11.9895 12.1708 12.1708 16.1464 16.1464 k = 0.3333 0.5774 0.2670 ( 804 PWs) bands (ev): 0.8886 0.8886 0.8941 0.8941 4.1243 4.1243 4.3421 4.3421 4.9502 4.9502 5.8589 5.8589 12.1200 12.1200 12.3055 12.3055 16.3786 16.3786 k = 0.3333 0.5774 0.2773 ( 798 PWs) bands (ev): 0.9020 0.9020 0.9062 0.9062 4.0855 4.0855 4.3071 4.3071 5.0163 5.0163 5.7697 5.7697 12.2329 12.2329 12.4224 12.4224 16.6142 16.6142 k = 0.3333 0.5774 0.2875 ( 798 PWs) bands (ev): 0.9127 0.9127 0.9158 0.9158 4.0550 4.0550 4.2791 4.2791 5.0823 5.0823 5.6862 5.6862 12.3250 12.3250 12.5181 12.5181 16.8530 16.8530 k = 0.3333 0.5774 0.2978 ( 798 PWs) bands (ev): 0.9205 0.9205 0.9228 0.9228 4.0330 4.0330 4.2589 4.2589 5.1443 5.1443 5.6118 5.6118 12.3934 12.3934 12.5893 12.5893 17.0945 17.0945 k = 0.3333 0.5774 0.3081 ( 798 PWs) bands (ev): 0.9252 0.9252 0.9271 0.9271 4.0198 4.0198 4.2466 4.2466 5.1938 5.1938 5.5549 5.5549 12.4356 12.4356 12.6333 12.6333 17.1922 17.1922 k = 0.3333 0.5774 0.3184 ( 798 PWs) bands (ev): 0.9268 0.9268 0.9285 0.9285 4.0153 4.0153 4.2425 4.2425 5.2142 5.2142 5.5320 5.5320 12.4498 12.4498 12.6482 12.6482 17.1757 17.1757 Writing output data file Sb.save init_run : 0.30s CPU 0.45s WALL ( 1 calls) electrons : 28.06s CPU 29.07s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.01s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 28.05s CPU 29.06s 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 : 0.02s CPU 0.03s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.01s WALL ( 402 calls) cegterg : 25.30s CPU 25.98s WALL ( 483 calls) Called by sum_band: Called by *egterg: h_psi : 9.66s CPU 9.91s WALL ( 8030 calls) s_psi : 0.70s CPU 0.63s WALL ( 8030 calls) g_psi : 0.01s CPU 0.02s WALL ( 7145 calls) cdiaghg : 13.87s CPU 14.43s WALL ( 7547 calls) cegterg:over : 0.80s CPU 0.78s WALL ( 7145 calls) cegterg:upda : 0.47s CPU 0.58s WALL ( 7145 calls) cegterg:last : 0.29s CPU 0.28s WALL ( 1292 calls) cdiaghg:chol : 0.68s CPU 0.79s WALL ( 7547 calls) cdiaghg:inve : 0.14s CPU 0.18s WALL ( 7547 calls) cdiaghg:para : 1.06s CPU 1.07s WALL ( 15094 calls) Called by h_psi: h_psi:vloc : 8.14s CPU 8.43s WALL ( 8030 calls) h_psi:vnl : 1.49s CPU 1.46s WALL ( 8030 calls) add_vuspsi : 0.82s CPU 0.81s WALL ( 8030 calls) General routines calbec : 0.66s CPU 0.63s WALL ( 8030 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 7.68s CPU 7.86s WALL ( 294512 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.06s CPU 0.12s WALL ( 804 calls) Parallel routines fft_scatter : 4.80s CPU 4.90s WALL ( 294535 calls) PWSCF : 33.31s CPU 48.23s WALL This run was terminated on: 21:12:58 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=