Program PWSCF v.5.4.0 starts on 15Mar2017 at 13: 1:52 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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: ./AgI.save/ file I.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 band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 13 13 4 315 315 50 Max 14 14 5 322 322 56 Sum 973 973 293 22887 22887 3791 Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found bravais-lattice index = 14 lattice parameter (alat) = 8.1447 a.u. unit-cell volume = 540.2917 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 184.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.144719 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 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 I 7.00 126.90450 I( 1.00) Ag 11.00 107.86820 Ag( 1.00) 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -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 = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( -0.0000000 0.0000000 -1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( -0.0000000 -0.0000000 1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( -0.0000000 -1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( -0.0000000 1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) double point group O_h (m-3m) there are 16 classes and 6 irreducible representations the character table: E -E 8C3 -8C3 3C2 6C4 -6C4 6C2' i -i 8S6 -8S6 -3C2 -6C2' G_6+ 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 2.00 -2.00 1.00 -1.00 G_7+ 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 2.00 -2.00 1.00 -1.00 G_8+ 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 4.00 -4.00 -1.00 1.00 G_6- 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 -2.00 2.00 -1.00 1.00 G_7- 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 -2.00 2.00 -1.00 1.00 G_8- 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 -4.00 4.00 1.00 -1.00 3s_h 6S4 -6S4 6s_d -3s_h -6s_d G_6+ 0.00 1.41 -1.41 0.00 G_7+ 0.00 -1.41 1.41 0.00 G_8+ 0.00 0.00 0.00 0.00 G_6- 0.00 -1.41 1.41 0.00 G_7- 0.00 1.41 -1.41 0.00 G_8- 0.00 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 8C3 17 19 20 18 24 21 22 23 120 deg rotation - cart. axis [-1,-1,-1] -8C3 -17 -19 -20 -18 -24 -21 -22 -23 120 deg rotation - cart. axis [-1,-1,-1] E 3C2 -3C2 2 -2 4 -4 3 -3 180 deg rotation - cart. axis [0,0,1] 6C4 7 8 15 16 12 11 90 deg rotation - cart. axis [0,0,-1] -6C4 -7 -8 -15 -16 -12 -11 90 deg rotation - cart. axis [0,0,-1] E 6C2'-6C2' 5 -5 6 -6 14 -13 -14 13 -10 -9 10 9 180 deg rotation - cart. axis [1,1,0] i 25 inversion -i -25 inversion E 8S6 41 43 44 42 48 45 46 47 inv. 120 deg rotation - cart. axis [-1,-1,-1] -8S6 -41 -43 -44 -42 -48 -45 -46 -47 inv. 120 deg rotation - cart. axis [-1,-1,-1] E 3s_h-3s_h 26 -26 28 -28 27 -27 inv. 180 deg rotation - cart. axis [0,0,1] 6S4 31 32 39 40 36 35 inv. 90 deg rotation - cart. axis [0,0,-1] -6S4 -31 -32 -39 -40 -36 -35 inv. 90 deg rotation - cart. axis [0,0,-1] E 6s_d-6s_d 29 -29 30 -30 38 -37 -38 37 -34 -33 34 33 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 285 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035088 k( 2) = ( 0.0000000 0.0135135 -0.0000000), wk = 0.0035088 k( 3) = ( 0.0000000 0.0270270 -0.0000000), wk = 0.0035088 k( 4) = ( 0.0000000 0.0405405 -0.0000000), wk = 0.0035088 k( 5) = ( 0.0000000 0.0540540 -0.0000000), wk = 0.0035088 k( 6) = ( 0.0000000 0.0675676 -0.0000000), wk = 0.0035088 k( 7) = ( 0.0000000 0.0810811 -0.0000000), wk = 0.0035088 k( 8) = ( 0.0000000 0.0945946 -0.0000000), wk = 0.0035088 k( 9) = ( 0.0000000 0.1081081 -0.0000000), wk = 0.0035088 k( 10) = ( 0.0000000 0.1216216 -0.0000000), wk = 0.0035088 k( 11) = ( 0.0000000 0.1351351 -0.0000000), wk = 0.0035088 k( 12) = ( 0.0000000 0.1486486 -0.0000000), wk = 0.0035088 k( 13) = ( 0.0000000 0.1621622 -0.0000000), wk = 0.0035088 k( 14) = ( 0.0000000 0.1756757 -0.0000000), wk = 0.0035088 k( 15) = ( 0.0000000 0.1891892 -0.0000000), wk = 0.0035088 k( 16) = ( 0.0000000 0.2027027 -0.0000000), wk = 0.0035088 k( 17) = ( 0.0000000 0.2162162 -0.0000000), wk = 0.0035088 k( 18) = ( 0.0000000 0.2297297 -0.0000000), wk = 0.0035088 k( 19) = ( 0.0000000 0.2432432 -0.0000000), wk = 0.0035088 k( 20) = ( 0.0000000 0.2567568 -0.0000000), wk = 0.0035088 k( 21) = ( 0.0000000 0.2702703 -0.0000000), wk = 0.0035088 k( 22) = ( 0.0000000 0.2837838 -0.0000000), wk = 0.0035088 k( 23) = ( 0.0000000 0.2972973 -0.0000000), wk = 0.0035088 k( 24) = ( 0.0000000 0.3108108 -0.0000000), wk = 0.0035088 k( 25) = ( 0.0000000 0.3243243 -0.0000000), wk = 0.0035088 k( 26) = ( 0.0000000 0.3378378 -0.0000000), wk = 0.0035088 k( 27) = ( 0.0000000 0.3513514 -0.0000000), wk = 0.0035088 k( 28) = ( 0.0000000 0.3648649 -0.0000000), wk = 0.0035088 k( 29) = ( 0.0000000 0.3783784 -0.0000000), wk = 0.0035088 k( 30) = ( 0.0000000 0.3918919 -0.0000000), wk = 0.0035088 k( 31) = ( 0.0000000 0.4054054 -0.0000000), wk = 0.0035088 k( 32) = ( 0.0000000 0.4189189 -0.0000000), wk = 0.0035088 k( 33) = ( 0.0000000 0.4324324 -0.0000000), wk = 0.0035088 k( 34) = ( 0.0000000 0.4459459 -0.0000000), wk = 0.0035088 k( 35) = ( 0.0000000 0.4594595 -0.0000000), wk = 0.0035088 k( 36) = ( 0.0000000 0.4729730 -0.0000000), wk = 0.0035088 k( 37) = ( 0.0000000 0.4864865 -0.0000000), wk = 0.0035088 k( 38) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0035088 k( 39) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0035088 k( 40) = ( 0.0135135 0.5000000 -0.0000000), wk = 0.0035088 k( 41) = ( 0.0270270 0.5000000 -0.0000000), wk = 0.0035088 k( 42) = ( 0.0405405 0.5000000 -0.0000000), wk = 0.0035088 k( 43) = ( 0.0540540 0.5000000 -0.0000000), wk = 0.0035088 k( 44) = ( 0.0675676 0.5000000 -0.0000000), wk = 0.0035088 k( 45) = ( 0.0810811 0.5000000 -0.0000000), wk = 0.0035088 k( 46) = ( 0.0945946 0.5000000 -0.0000000), wk = 0.0035088 k( 47) = ( 0.1081081 0.5000000 -0.0000000), wk = 0.0035088 k( 48) = ( 0.1216216 0.5000000 -0.0000000), wk = 0.0035088 k( 49) = ( 0.1351351 0.5000000 -0.0000000), wk = 0.0035088 k( 50) = ( 0.1486486 0.5000000 -0.0000000), wk = 0.0035088 k( 51) = ( 0.1621622 0.5000000 -0.0000000), wk = 0.0035088 k( 52) = ( 0.1756757 0.5000000 -0.0000000), wk = 0.0035088 k( 53) = ( 0.1891892 0.5000000 -0.0000000), wk = 0.0035088 k( 54) = ( 0.2027027 0.5000000 -0.0000000), wk = 0.0035088 k( 55) = ( 0.2162162 0.5000000 -0.0000000), wk = 0.0035088 k( 56) = ( 0.2297297 0.5000000 -0.0000000), wk = 0.0035088 k( 57) = ( 0.2432432 0.5000000 -0.0000000), wk = 0.0035088 k( 58) = ( 0.2567568 0.5000000 -0.0000000), wk = 0.0035088 k( 59) = ( 0.2702703 0.5000000 -0.0000000), wk = 0.0035088 k( 60) = ( 0.2837838 0.5000000 -0.0000000), wk = 0.0035088 k( 61) = ( 0.2972973 0.5000000 -0.0000000), wk = 0.0035088 k( 62) = ( 0.3108108 0.5000000 -0.0000000), wk = 0.0035088 k( 63) = ( 0.3243243 0.5000000 -0.0000000), wk = 0.0035088 k( 64) = ( 0.3378378 0.5000000 -0.0000000), wk = 0.0035088 k( 65) = ( 0.3513514 0.5000000 -0.0000000), wk = 0.0035088 k( 66) = ( 0.3648649 0.5000000 -0.0000000), wk = 0.0035088 k( 67) = ( 0.3783784 0.5000000 -0.0000000), wk = 0.0035088 k( 68) = ( 0.3918919 0.5000000 -0.0000000), wk = 0.0035088 k( 69) = ( 0.4054054 0.5000000 -0.0000000), wk = 0.0035088 k( 70) = ( 0.4189189 0.5000000 -0.0000000), wk = 0.0035088 k( 71) = ( 0.4324324 0.5000000 -0.0000000), wk = 0.0035088 k( 72) = ( 0.4459459 0.5000000 -0.0000000), wk = 0.0035088 k( 73) = ( 0.4594595 0.5000000 -0.0000000), wk = 0.0035088 k( 74) = ( 0.4729730 0.5000000 -0.0000000), wk = 0.0035088 k( 75) = ( 0.4864865 0.5000000 -0.0000000), wk = 0.0035088 k( 76) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0035088 k( 77) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0035088 k( 78) = ( 0.4903846 0.4903846 -0.0000000), wk = 0.0035088 k( 79) = ( 0.4807692 0.4807692 -0.0000000), wk = 0.0035088 k( 80) = ( 0.4711538 0.4711538 -0.0000000), wk = 0.0035088 k( 81) = ( 0.4615385 0.4615385 -0.0000000), wk = 0.0035088 k( 82) = ( 0.4519231 0.4519231 -0.0000000), wk = 0.0035088 k( 83) = ( 0.4423077 0.4423077 -0.0000000), wk = 0.0035088 k( 84) = ( 0.4326923 0.4326923 -0.0000000), wk = 0.0035088 k( 85) = ( 0.4230769 0.4230769 -0.0000000), wk = 0.0035088 k( 86) = ( 0.4134615 0.4134615 -0.0000000), wk = 0.0035088 k( 87) = ( 0.4038462 0.4038461 -0.0000000), wk = 0.0035088 k( 88) = ( 0.3942308 0.3942308 -0.0000000), wk = 0.0035088 k( 89) = ( 0.3846154 0.3846154 -0.0000000), wk = 0.0035088 k( 90) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0035088 k( 91) = ( 0.3653846 0.3653846 -0.0000000), wk = 0.0035088 k( 92) = ( 0.3557692 0.3557692 -0.0000000), wk = 0.0035088 k( 93) = ( 0.3461538 0.3461538 -0.0000000), wk = 0.0035088 k( 94) = ( 0.3365385 0.3365385 -0.0000000), wk = 0.0035088 k( 95) = ( 0.3269231 0.3269231 -0.0000000), wk = 0.0035088 k( 96) = ( 0.3173077 0.3173077 -0.0000000), wk = 0.0035088 k( 97) = ( 0.3076923 0.3076923 -0.0000000), wk = 0.0035088 k( 98) = ( 0.2980769 0.2980769 -0.0000000), wk = 0.0035088 k( 99) = ( 0.2884615 0.2884615 -0.0000000), wk = 0.0035088 k( 100) = ( 0.2788462 0.2788461 -0.0000000), wk = 0.0035088 k( 101) = ( 0.2692308 0.2692308 -0.0000000), wk = 0.0035088 k( 102) = ( 0.2596154 0.2596154 -0.0000000), wk = 0.0035088 k( 103) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0035088 k( 104) = ( 0.2403846 0.2403846 -0.0000000), wk = 0.0035088 k( 105) = ( 0.2307692 0.2307692 -0.0000000), wk = 0.0035088 k( 106) = ( 0.2211539 0.2211538 -0.0000000), wk = 0.0035088 k( 107) = ( 0.2115385 0.2115385 -0.0000000), wk = 0.0035088 k( 108) = ( 0.2019231 0.2019231 -0.0000000), wk = 0.0035088 k( 109) = ( 0.1923077 0.1923077 -0.0000000), wk = 0.0035088 k( 110) = ( 0.1826923 0.1826923 -0.0000000), wk = 0.0035088 k( 111) = ( 0.1730769 0.1730769 -0.0000000), wk = 0.0035088 k( 112) = ( 0.1634615 0.1634615 -0.0000000), wk = 0.0035088 k( 113) = ( 0.1538461 0.1538461 -0.0000000), wk = 0.0035088 k( 114) = ( 0.1442308 0.1442308 -0.0000000), wk = 0.0035088 k( 115) = ( 0.1346154 0.1346154 -0.0000000), wk = 0.0035088 k( 116) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0035088 k( 117) = ( 0.1153846 0.1153846 -0.0000000), wk = 0.0035088 k( 118) = ( 0.1057692 0.1057692 -0.0000000), wk = 0.0035088 k( 119) = ( 0.0961538 0.0961538 -0.0000000), wk = 0.0035088 k( 120) = ( 0.0865385 0.0865385 -0.0000000), wk = 0.0035088 k( 121) = ( 0.0769231 0.0769231 -0.0000000), wk = 0.0035088 k( 122) = ( 0.0673077 0.0673077 -0.0000000), wk = 0.0035088 k( 123) = ( 0.0576923 0.0576923 -0.0000000), wk = 0.0035088 k( 124) = ( 0.0480769 0.0480769 -0.0000000), wk = 0.0035088 k( 125) = ( 0.0384615 0.0384615 -0.0000000), wk = 0.0035088 k( 126) = ( 0.0288462 0.0288461 -0.0000000), wk = 0.0035088 k( 127) = ( 0.0192308 0.0192308 -0.0000000), wk = 0.0035088 k( 128) = ( 0.0096154 0.0096154 -0.0000000), wk = 0.0035088 k( 129) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035088 k( 130) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035088 k( 131) = ( 0.0078125 0.0078125 0.0078125), wk = 0.0035088 k( 132) = ( 0.0156250 0.0156250 0.0156250), wk = 0.0035088 k( 133) = ( 0.0234375 0.0234375 0.0234375), wk = 0.0035088 k( 134) = ( 0.0312500 0.0312500 0.0312500), wk = 0.0035088 k( 135) = ( 0.0390625 0.0390625 0.0390625), wk = 0.0035088 k( 136) = ( 0.0468750 0.0468750 0.0468750), wk = 0.0035088 k( 137) = ( 0.0546875 0.0546875 0.0546875), wk = 0.0035088 k( 138) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0035088 k( 139) = ( 0.0703125 0.0703125 0.0703125), wk = 0.0035088 k( 140) = ( 0.0781250 0.0781250 0.0781250), wk = 0.0035088 k( 141) = ( 0.0859375 0.0859375 0.0859375), wk = 0.0035088 k( 142) = ( 0.0937500 0.0937500 0.0937500), wk = 0.0035088 k( 143) = ( 0.1015625 0.1015625 0.1015625), wk = 0.0035088 k( 144) = ( 0.1093750 0.1093750 0.1093750), wk = 0.0035088 k( 145) = ( 0.1171875 0.1171875 0.1171875), wk = 0.0035088 k( 146) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0035088 k( 147) = ( 0.1328125 0.1328125 0.1328125), wk = 0.0035088 k( 148) = ( 0.1406250 0.1406250 0.1406250), wk = 0.0035088 k( 149) = ( 0.1484375 0.1484375 0.1484375), wk = 0.0035088 k( 150) = ( 0.1562500 0.1562500 0.1562500), wk = 0.0035088 k( 151) = ( 0.1640625 0.1640625 0.1640625), wk = 0.0035088 k( 152) = ( 0.1718750 0.1718750 0.1718750), wk = 0.0035088 k( 153) = ( 0.1796875 0.1796875 0.1796875), wk = 0.0035088 k( 154) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0035088 k( 155) = ( 0.1953125 0.1953125 0.1953125), wk = 0.0035088 k( 156) = ( 0.2031250 0.2031250 0.2031250), wk = 0.0035088 k( 157) = ( 0.2109375 0.2109375 0.2109375), wk = 0.0035088 k( 158) = ( 0.2187500 0.2187500 0.2187500), wk = 0.0035088 k( 159) = ( 0.2265625 0.2265625 0.2265625), wk = 0.0035088 k( 160) = ( 0.2343750 0.2343750 0.2343750), wk = 0.0035088 k( 161) = ( 0.2421875 0.2421875 0.2421875), wk = 0.0035088 k( 162) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0035088 k( 163) = ( 0.2578125 0.2578125 0.2578125), wk = 0.0035088 k( 164) = ( 0.2656250 0.2656250 0.2656250), wk = 0.0035088 k( 165) = ( 0.2734375 0.2734375 0.2734375), wk = 0.0035088 k( 166) = ( 0.2812500 0.2812500 0.2812500), wk = 0.0035088 k( 167) = ( 0.2890625 0.2890625 0.2890625), wk = 0.0035088 k( 168) = ( 0.2968750 0.2968750 0.2968750), wk = 0.0035088 k( 169) = ( 0.3046875 0.3046875 0.3046875), wk = 0.0035088 k( 170) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0035088 k( 171) = ( 0.3203125 0.3203125 0.3203125), wk = 0.0035088 k( 172) = ( 0.3281250 0.3281250 0.3281250), wk = 0.0035088 k( 173) = ( 0.3359375 0.3359375 0.3359375), wk = 0.0035088 k( 174) = ( 0.3437500 0.3437500 0.3437500), wk = 0.0035088 k( 175) = ( 0.3515625 0.3515625 0.3515625), wk = 0.0035088 k( 176) = ( 0.3593750 0.3593750 0.3593750), wk = 0.0035088 k( 177) = ( 0.3671875 0.3671875 0.3671875), wk = 0.0035088 k( 178) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0035088 k( 179) = ( 0.3828125 0.3828125 0.3828125), wk = 0.0035088 k( 180) = ( 0.3906250 0.3906250 0.3906250), wk = 0.0035088 k( 181) = ( 0.3984375 0.3984375 0.3984375), wk = 0.0035088 k( 182) = ( 0.4062500 0.4062500 0.4062500), wk = 0.0035088 k( 183) = ( 0.4140625 0.4140625 0.4140625), wk = 0.0035088 k( 184) = ( 0.4218750 0.4218750 0.4218750), wk = 0.0035088 k( 185) = ( 0.4296875 0.4296875 0.4296875), wk = 0.0035088 k( 186) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0035088 k( 187) = ( 0.4453125 0.4453125 0.4453125), wk = 0.0035088 k( 188) = ( 0.4531250 0.4531250 0.4531250), wk = 0.0035088 k( 189) = ( 0.4609375 0.4609375 0.4609375), wk = 0.0035088 k( 190) = ( 0.4687500 0.4687500 0.4687500), wk = 0.0035088 k( 191) = ( 0.4765625 0.4765625 0.4765625), wk = 0.0035088 k( 192) = ( 0.4843750 0.4843750 0.4843750), wk = 0.0035088 k( 193) = ( 0.4921875 0.4921875 0.4921875), wk = 0.0035088 k( 194) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0035088 k( 195) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0035088 k( 196) = ( 0.4903846 0.5000000 0.4903846), wk = 0.0035088 k( 197) = ( 0.4807692 0.5000000 0.4807692), wk = 0.0035088 k( 198) = ( 0.4711538 0.5000000 0.4711538), wk = 0.0035088 k( 199) = ( 0.4615385 0.5000000 0.4615385), wk = 0.0035088 k( 200) = ( 0.4519231 0.5000000 0.4519231), wk = 0.0035088 k( 201) = ( 0.4423077 0.5000000 0.4423077), wk = 0.0035088 k( 202) = ( 0.4326923 0.5000000 0.4326923), wk = 0.0035088 k( 203) = ( 0.4230769 0.5000000 0.4230769), wk = 0.0035088 k( 204) = ( 0.4134615 0.5000000 0.4134615), wk = 0.0035088 k( 205) = ( 0.4038462 0.5000000 0.4038461), wk = 0.0035088 k( 206) = ( 0.3942308 0.5000000 0.3942308), wk = 0.0035088 k( 207) = ( 0.3846154 0.5000000 0.3846154), wk = 0.0035088 k( 208) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0035088 k( 209) = ( 0.3653846 0.5000000 0.3653846), wk = 0.0035088 k( 210) = ( 0.3557692 0.5000000 0.3557692), wk = 0.0035088 k( 211) = ( 0.3461538 0.5000000 0.3461538), wk = 0.0035088 k( 212) = ( 0.3365385 0.5000000 0.3365385), wk = 0.0035088 k( 213) = ( 0.3269231 0.5000000 0.3269231), wk = 0.0035088 k( 214) = ( 0.3173077 0.5000000 0.3173077), wk = 0.0035088 k( 215) = ( 0.3076923 0.5000000 0.3076923), wk = 0.0035088 k( 216) = ( 0.2980769 0.5000000 0.2980769), wk = 0.0035088 k( 217) = ( 0.2884615 0.5000000 0.2884615), wk = 0.0035088 k( 218) = ( 0.2788462 0.5000000 0.2788461), wk = 0.0035088 k( 219) = ( 0.2692308 0.5000000 0.2692308), wk = 0.0035088 k( 220) = ( 0.2596154 0.5000000 0.2596154), wk = 0.0035088 k( 221) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0035088 k( 222) = ( 0.2403846 0.5000000 0.2403846), wk = 0.0035088 k( 223) = ( 0.2307692 0.5000000 0.2307692), wk = 0.0035088 k( 224) = ( 0.2211539 0.5000000 0.2211538), wk = 0.0035088 k( 225) = ( 0.2115385 0.5000000 0.2115385), wk = 0.0035088 k( 226) = ( 0.2019231 0.5000000 0.2019231), wk = 0.0035088 k( 227) = ( 0.1923077 0.5000000 0.1923077), wk = 0.0035088 k( 228) = ( 0.1826923 0.5000000 0.1826923), wk = 0.0035088 k( 229) = ( 0.1730769 0.5000000 0.1730769), wk = 0.0035088 k( 230) = ( 0.1634615 0.5000000 0.1634615), wk = 0.0035088 k( 231) = ( 0.1538461 0.5000000 0.1538461), wk = 0.0035088 k( 232) = ( 0.1442308 0.5000000 0.1442308), wk = 0.0035088 k( 233) = ( 0.1346154 0.5000000 0.1346154), wk = 0.0035088 k( 234) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0035088 k( 235) = ( 0.1153846 0.5000000 0.1153846), wk = 0.0035088 k( 236) = ( 0.1057692 0.5000000 0.1057692), wk = 0.0035088 k( 237) = ( 0.0961538 0.5000000 0.0961538), wk = 0.0035088 k( 238) = ( 0.0865385 0.5000000 0.0865385), wk = 0.0035088 k( 239) = ( 0.0769231 0.5000000 0.0769231), wk = 0.0035088 k( 240) = ( 0.0673077 0.5000000 0.0673077), wk = 0.0035088 k( 241) = ( 0.0576923 0.5000000 0.0576923), wk = 0.0035088 k( 242) = ( 0.0480769 0.5000000 0.0480769), wk = 0.0035088 k( 243) = ( 0.0384615 0.5000000 0.0384615), wk = 0.0035088 k( 244) = ( 0.0288462 0.5000000 0.0288461), wk = 0.0035088 k( 245) = ( 0.0192308 0.5000000 0.0192308), wk = 0.0035088 k( 246) = ( 0.0096154 0.5000000 0.0096154), wk = 0.0035088 k( 247) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0035088 k( 248) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0035088 k( 249) = ( 0.5000000 0.5000000 0.0135135), wk = 0.0035088 k( 250) = ( 0.5000000 0.5000000 0.0270270), wk = 0.0035088 k( 251) = ( 0.5000000 0.5000000 0.0405405), wk = 0.0035088 k( 252) = ( 0.5000000 0.5000000 0.0540540), wk = 0.0035088 k( 253) = ( 0.5000000 0.5000000 0.0675676), wk = 0.0035088 k( 254) = ( 0.5000000 0.5000000 0.0810811), wk = 0.0035088 k( 255) = ( 0.5000000 0.5000000 0.0945946), wk = 0.0035088 k( 256) = ( 0.5000000 0.5000000 0.1081081), wk = 0.0035088 k( 257) = ( 0.5000000 0.5000000 0.1216216), wk = 0.0035088 k( 258) = ( 0.5000000 0.5000000 0.1351351), wk = 0.0035088 k( 259) = ( 0.5000000 0.5000000 0.1486486), wk = 0.0035088 k( 260) = ( 0.5000000 0.5000000 0.1621622), wk = 0.0035088 k( 261) = ( 0.5000000 0.5000000 0.1756757), wk = 0.0035088 k( 262) = ( 0.5000000 0.5000000 0.1891892), wk = 0.0035088 k( 263) = ( 0.5000000 0.5000000 0.2027027), wk = 0.0035088 k( 264) = ( 0.5000000 0.5000000 0.2162162), wk = 0.0035088 k( 265) = ( 0.5000000 0.5000000 0.2297297), wk = 0.0035088 k( 266) = ( 0.5000000 0.5000000 0.2432432), wk = 0.0035088 k( 267) = ( 0.5000000 0.5000000 0.2567568), wk = 0.0035088 k( 268) = ( 0.5000000 0.5000000 0.2702703), wk = 0.0035088 k( 269) = ( 0.5000000 0.5000000 0.2837838), wk = 0.0035088 k( 270) = ( 0.5000000 0.5000000 0.2972973), wk = 0.0035088 k( 271) = ( 0.5000000 0.5000000 0.3108108), wk = 0.0035088 k( 272) = ( 0.5000000 0.5000000 0.3243243), wk = 0.0035088 k( 273) = ( 0.5000000 0.5000000 0.3378378), wk = 0.0035088 k( 274) = ( 0.5000000 0.5000000 0.3513513), wk = 0.0035088 k( 275) = ( 0.5000000 0.5000000 0.3648649), wk = 0.0035088 k( 276) = ( 0.5000000 0.5000000 0.3783784), wk = 0.0035088 k( 277) = ( 0.5000000 0.5000000 0.3918919), wk = 0.0035088 k( 278) = ( 0.5000000 0.5000000 0.4054054), wk = 0.0035088 k( 279) = ( 0.5000000 0.5000000 0.4189189), wk = 0.0035088 k( 280) = ( 0.5000000 0.5000000 0.4324324), wk = 0.0035088 k( 281) = ( 0.5000000 0.5000000 0.4459459), wk = 0.0035088 k( 282) = ( 0.5000000 0.5000000 0.4594595), wk = 0.0035088 k( 283) = ( 0.5000000 0.5000000 0.4729730), wk = 0.0035088 k( 284) = ( 0.5000000 0.5000000 0.4864865), wk = 0.0035088 k( 285) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0035088 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035088 k( 2) = ( 0.0000000 0.0135135 0.0000000), wk = 0.0035088 k( 3) = ( 0.0000000 0.0270270 0.0000000), wk = 0.0035088 k( 4) = ( 0.0000000 0.0405405 0.0000000), wk = 0.0035088 k( 5) = ( 0.0000000 0.0540540 0.0000000), wk = 0.0035088 k( 6) = ( 0.0000000 0.0675676 0.0000000), wk = 0.0035088 k( 7) = ( 0.0000000 0.0810811 0.0000000), wk = 0.0035088 k( 8) = ( 0.0000000 0.0945946 0.0000000), wk = 0.0035088 k( 9) = ( 0.0000000 0.1081081 0.0000000), wk = 0.0035088 k( 10) = ( 0.0000000 0.1216216 0.0000000), wk = 0.0035088 k( 11) = ( 0.0000000 0.1351351 0.0000000), wk = 0.0035088 k( 12) = ( 0.0000000 0.1486486 0.0000000), wk = 0.0035088 k( 13) = ( 0.0000000 0.1621622 0.0000000), wk = 0.0035088 k( 14) = ( 0.0000000 0.1756757 0.0000000), wk = 0.0035088 k( 15) = ( 0.0000000 0.1891892 0.0000000), wk = 0.0035088 k( 16) = ( 0.0000000 0.2027027 0.0000000), wk = 0.0035088 k( 17) = ( 0.0000000 0.2162162 0.0000000), wk = 0.0035088 k( 18) = ( 0.0000000 0.2297297 0.0000000), wk = 0.0035088 k( 19) = ( 0.0000000 0.2432432 0.0000000), wk = 0.0035088 k( 20) = ( 0.0000000 0.2567568 0.0000000), wk = 0.0035088 k( 21) = ( 0.0000000 0.2702703 0.0000000), wk = 0.0035088 k( 22) = ( 0.0000000 0.2837838 0.0000000), wk = 0.0035088 k( 23) = ( 0.0000000 0.2972973 0.0000000), wk = 0.0035088 k( 24) = ( 0.0000000 0.3108108 0.0000000), wk = 0.0035088 k( 25) = ( 0.0000000 0.3243243 0.0000000), wk = 0.0035088 k( 26) = ( 0.0000000 0.3378378 0.0000000), wk = 0.0035088 k( 27) = ( 0.0000000 0.3513514 0.0000000), wk = 0.0035088 k( 28) = ( 0.0000000 0.3648649 0.0000000), wk = 0.0035088 k( 29) = ( 0.0000000 0.3783784 0.0000000), wk = 0.0035088 k( 30) = ( 0.0000000 0.3918919 0.0000000), wk = 0.0035088 k( 31) = ( 0.0000000 0.4054054 0.0000000), wk = 0.0035088 k( 32) = ( 0.0000000 0.4189189 0.0000000), wk = 0.0035088 k( 33) = ( 0.0000000 0.4324324 0.0000000), wk = 0.0035088 k( 34) = ( 0.0000000 0.4459459 0.0000000), wk = 0.0035088 k( 35) = ( 0.0000000 0.4594595 0.0000000), wk = 0.0035088 k( 36) = ( 0.0000000 0.4729730 0.0000000), wk = 0.0035088 k( 37) = ( 0.0000000 0.4864865 0.0000000), wk = 0.0035088 k( 38) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0035088 k( 39) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0035088 k( 40) = ( 0.0135135 0.5000000 0.0000000), wk = 0.0035088 k( 41) = ( 0.0270270 0.5000000 0.0000000), wk = 0.0035088 k( 42) = ( 0.0405405 0.5000000 0.0000000), wk = 0.0035088 k( 43) = ( 0.0540540 0.5000000 0.0000000), wk = 0.0035088 k( 44) = ( 0.0675676 0.5000000 0.0000000), wk = 0.0035088 k( 45) = ( 0.0810811 0.5000000 0.0000000), wk = 0.0035088 k( 46) = ( 0.0945946 0.5000000 0.0000000), wk = 0.0035088 k( 47) = ( 0.1081081 0.5000000 0.0000000), wk = 0.0035088 k( 48) = ( 0.1216216 0.5000000 0.0000000), wk = 0.0035088 k( 49) = ( 0.1351351 0.5000000 0.0000000), wk = 0.0035088 k( 50) = ( 0.1486486 0.5000000 0.0000000), wk = 0.0035088 k( 51) = ( 0.1621622 0.5000000 0.0000000), wk = 0.0035088 k( 52) = ( 0.1756757 0.5000000 0.0000000), wk = 0.0035088 k( 53) = ( 0.1891892 0.5000000 0.0000000), wk = 0.0035088 k( 54) = ( 0.2027027 0.5000000 0.0000000), wk = 0.0035088 k( 55) = ( 0.2162162 0.5000000 0.0000000), wk = 0.0035088 k( 56) = ( 0.2297297 0.5000000 0.0000000), wk = 0.0035088 k( 57) = ( 0.2432432 0.5000000 0.0000000), wk = 0.0035088 k( 58) = ( 0.2567568 0.5000000 0.0000000), wk = 0.0035088 k( 59) = ( 0.2702703 0.5000000 0.0000000), wk = 0.0035088 k( 60) = ( 0.2837838 0.5000000 0.0000000), wk = 0.0035088 k( 61) = ( 0.2972973 0.5000000 0.0000000), wk = 0.0035088 k( 62) = ( 0.3108108 0.5000000 0.0000000), wk = 0.0035088 k( 63) = ( 0.3243243 0.5000000 0.0000000), wk = 0.0035088 k( 64) = ( 0.3378378 0.5000000 0.0000000), wk = 0.0035088 k( 65) = ( 0.3513514 0.5000000 0.0000000), wk = 0.0035088 k( 66) = ( 0.3648649 0.5000000 0.0000000), wk = 0.0035088 k( 67) = ( 0.3783784 0.5000000 0.0000000), wk = 0.0035088 k( 68) = ( 0.3918919 0.5000000 0.0000000), wk = 0.0035088 k( 69) = ( 0.4054054 0.5000000 0.0000000), wk = 0.0035088 k( 70) = ( 0.4189189 0.5000000 0.0000000), wk = 0.0035088 k( 71) = ( 0.4324324 0.5000000 0.0000000), wk = 0.0035088 k( 72) = ( 0.4459459 0.5000000 0.0000000), wk = 0.0035088 k( 73) = ( 0.4594595 0.5000000 0.0000000), wk = 0.0035088 k( 74) = ( 0.4729730 0.5000000 0.0000000), wk = 0.0035088 k( 75) = ( 0.4864865 0.5000000 0.0000000), wk = 0.0035088 k( 76) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0035088 k( 77) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0035088 k( 78) = ( 0.4903846 0.4903846 0.0000000), wk = 0.0035088 k( 79) = ( 0.4807692 0.4807692 0.0000000), wk = 0.0035088 k( 80) = ( 0.4711538 0.4711538 0.0000000), wk = 0.0035088 k( 81) = ( 0.4615385 0.4615385 0.0000000), wk = 0.0035088 k( 82) = ( 0.4519231 0.4519231 0.0000000), wk = 0.0035088 k( 83) = ( 0.4423077 0.4423077 0.0000000), wk = 0.0035088 k( 84) = ( 0.4326923 0.4326923 0.0000000), wk = 0.0035088 k( 85) = ( 0.4230769 0.4230769 0.0000000), wk = 0.0035088 k( 86) = ( 0.4134615 0.4134615 0.0000000), wk = 0.0035088 k( 87) = ( 0.4038462 0.4038462 0.0000000), wk = 0.0035088 k( 88) = ( 0.3942308 0.3942308 0.0000000), wk = 0.0035088 k( 89) = ( 0.3846154 0.3846154 0.0000000), wk = 0.0035088 k( 90) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0035088 k( 91) = ( 0.3653846 0.3653846 0.0000000), wk = 0.0035088 k( 92) = ( 0.3557692 0.3557692 0.0000000), wk = 0.0035088 k( 93) = ( 0.3461538 0.3461538 0.0000000), wk = 0.0035088 k( 94) = ( 0.3365385 0.3365385 0.0000000), wk = 0.0035088 k( 95) = ( 0.3269231 0.3269231 0.0000000), wk = 0.0035088 k( 96) = ( 0.3173077 0.3173077 0.0000000), wk = 0.0035088 k( 97) = ( 0.3076923 0.3076923 0.0000000), wk = 0.0035088 k( 98) = ( 0.2980769 0.2980769 0.0000000), wk = 0.0035088 k( 99) = ( 0.2884615 0.2884615 0.0000000), wk = 0.0035088 k( 100) = ( 0.2788462 0.2788462 0.0000000), wk = 0.0035088 k( 101) = ( 0.2692308 0.2692308 0.0000000), wk = 0.0035088 k( 102) = ( 0.2596154 0.2596154 0.0000000), wk = 0.0035088 k( 103) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0035088 k( 104) = ( 0.2403846 0.2403846 0.0000000), wk = 0.0035088 k( 105) = ( 0.2307692 0.2307692 0.0000000), wk = 0.0035088 k( 106) = ( 0.2211539 0.2211539 0.0000000), wk = 0.0035088 k( 107) = ( 0.2115385 0.2115385 0.0000000), wk = 0.0035088 k( 108) = ( 0.2019231 0.2019231 0.0000000), wk = 0.0035088 k( 109) = ( 0.1923077 0.1923077 0.0000000), wk = 0.0035088 k( 110) = ( 0.1826923 0.1826923 0.0000000), wk = 0.0035088 k( 111) = ( 0.1730769 0.1730769 0.0000000), wk = 0.0035088 k( 112) = ( 0.1634615 0.1634615 0.0000000), wk = 0.0035088 k( 113) = ( 0.1538461 0.1538461 0.0000000), wk = 0.0035088 k( 114) = ( 0.1442308 0.1442308 0.0000000), wk = 0.0035088 k( 115) = ( 0.1346154 0.1346154 0.0000000), wk = 0.0035088 k( 116) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0035088 k( 117) = ( 0.1153846 0.1153846 0.0000000), wk = 0.0035088 k( 118) = ( 0.1057692 0.1057692 0.0000000), wk = 0.0035088 k( 119) = ( 0.0961538 0.0961538 0.0000000), wk = 0.0035088 k( 120) = ( 0.0865385 0.0865385 0.0000000), wk = 0.0035088 k( 121) = ( 0.0769231 0.0769231 0.0000000), wk = 0.0035088 k( 122) = ( 0.0673077 0.0673077 0.0000000), wk = 0.0035088 k( 123) = ( 0.0576923 0.0576923 0.0000000), wk = 0.0035088 k( 124) = ( 0.0480769 0.0480769 0.0000000), wk = 0.0035088 k( 125) = ( 0.0384615 0.0384615 0.0000000), wk = 0.0035088 k( 126) = ( 0.0288462 0.0288462 0.0000000), wk = 0.0035088 k( 127) = ( 0.0192308 0.0192308 0.0000000), wk = 0.0035088 k( 128) = ( 0.0096154 0.0096154 0.0000000), wk = 0.0035088 k( 129) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035088 k( 130) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035088 k( 131) = ( 0.0078125 0.0078125 0.0078125), wk = 0.0035088 k( 132) = ( 0.0156250 0.0156250 0.0156250), wk = 0.0035088 k( 133) = ( 0.0234375 0.0234375 0.0234375), wk = 0.0035088 k( 134) = ( 0.0312500 0.0312500 0.0312500), wk = 0.0035088 k( 135) = ( 0.0390625 0.0390625 0.0390625), wk = 0.0035088 k( 136) = ( 0.0468750 0.0468750 0.0468750), wk = 0.0035088 k( 137) = ( 0.0546875 0.0546875 0.0546875), wk = 0.0035088 k( 138) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0035088 k( 139) = ( 0.0703125 0.0703125 0.0703125), wk = 0.0035088 k( 140) = ( 0.0781250 0.0781250 0.0781250), wk = 0.0035088 k( 141) = ( 0.0859375 0.0859375 0.0859375), wk = 0.0035088 k( 142) = ( 0.0937500 0.0937500 0.0937500), wk = 0.0035088 k( 143) = ( 0.1015625 0.1015625 0.1015625), wk = 0.0035088 k( 144) = ( 0.1093750 0.1093750 0.1093750), wk = 0.0035088 k( 145) = ( 0.1171875 0.1171875 0.1171875), wk = 0.0035088 k( 146) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0035088 k( 147) = ( 0.1328125 0.1328125 0.1328125), wk = 0.0035088 k( 148) = ( 0.1406250 0.1406250 0.1406250), wk = 0.0035088 k( 149) = ( 0.1484375 0.1484375 0.1484375), wk = 0.0035088 k( 150) = ( 0.1562500 0.1562500 0.1562500), wk = 0.0035088 k( 151) = ( 0.1640625 0.1640625 0.1640625), wk = 0.0035088 k( 152) = ( 0.1718750 0.1718750 0.1718750), wk = 0.0035088 k( 153) = ( 0.1796875 0.1796875 0.1796875), wk = 0.0035088 k( 154) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0035088 k( 155) = ( 0.1953125 0.1953125 0.1953125), wk = 0.0035088 k( 156) = ( 0.2031250 0.2031250 0.2031250), wk = 0.0035088 k( 157) = ( 0.2109375 0.2109375 0.2109375), wk = 0.0035088 k( 158) = ( 0.2187500 0.2187500 0.2187500), wk = 0.0035088 k( 159) = ( 0.2265625 0.2265625 0.2265625), wk = 0.0035088 k( 160) = ( 0.2343750 0.2343750 0.2343750), wk = 0.0035088 k( 161) = ( 0.2421875 0.2421875 0.2421875), wk = 0.0035088 k( 162) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0035088 k( 163) = ( 0.2578125 0.2578125 0.2578125), wk = 0.0035088 k( 164) = ( 0.2656250 0.2656250 0.2656250), wk = 0.0035088 k( 165) = ( 0.2734375 0.2734375 0.2734375), wk = 0.0035088 k( 166) = ( 0.2812500 0.2812500 0.2812500), wk = 0.0035088 k( 167) = ( 0.2890625 0.2890625 0.2890625), wk = 0.0035088 k( 168) = ( 0.2968750 0.2968750 0.2968750), wk = 0.0035088 k( 169) = ( 0.3046875 0.3046875 0.3046875), wk = 0.0035088 k( 170) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0035088 k( 171) = ( 0.3203125 0.3203125 0.3203125), wk = 0.0035088 k( 172) = ( 0.3281250 0.3281250 0.3281250), wk = 0.0035088 k( 173) = ( 0.3359375 0.3359375 0.3359375), wk = 0.0035088 k( 174) = ( 0.3437500 0.3437500 0.3437500), wk = 0.0035088 k( 175) = ( 0.3515625 0.3515625 0.3515625), wk = 0.0035088 k( 176) = ( 0.3593750 0.3593750 0.3593750), wk = 0.0035088 k( 177) = ( 0.3671875 0.3671875 0.3671875), wk = 0.0035088 k( 178) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0035088 k( 179) = ( 0.3828125 0.3828125 0.3828125), wk = 0.0035088 k( 180) = ( 0.3906250 0.3906250 0.3906250), wk = 0.0035088 k( 181) = ( 0.3984375 0.3984375 0.3984375), wk = 0.0035088 k( 182) = ( 0.4062500 0.4062500 0.4062500), wk = 0.0035088 k( 183) = ( 0.4140625 0.4140625 0.4140625), wk = 0.0035088 k( 184) = ( 0.4218750 0.4218750 0.4218750), wk = 0.0035088 k( 185) = ( 0.4296875 0.4296875 0.4296875), wk = 0.0035088 k( 186) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0035088 k( 187) = ( 0.4453125 0.4453125 0.4453125), wk = 0.0035088 k( 188) = ( 0.4531250 0.4531250 0.4531250), wk = 0.0035088 k( 189) = ( 0.4609375 0.4609375 0.4609375), wk = 0.0035088 k( 190) = ( 0.4687500 0.4687500 0.4687500), wk = 0.0035088 k( 191) = ( 0.4765625 0.4765625 0.4765625), wk = 0.0035088 k( 192) = ( 0.4843750 0.4843750 0.4843750), wk = 0.0035088 k( 193) = ( 0.4921875 0.4921875 0.4921875), wk = 0.0035088 k( 194) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0035088 k( 195) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0035088 k( 196) = ( 0.4903846 0.5000000 0.4903846), wk = 0.0035088 k( 197) = ( 0.4807692 0.5000000 0.4807692), wk = 0.0035088 k( 198) = ( 0.4711538 0.5000000 0.4711538), wk = 0.0035088 k( 199) = ( 0.4615385 0.5000000 0.4615385), wk = 0.0035088 k( 200) = ( 0.4519231 0.5000000 0.4519231), wk = 0.0035088 k( 201) = ( 0.4423077 0.5000000 0.4423077), wk = 0.0035088 k( 202) = ( 0.4326923 0.5000000 0.4326923), wk = 0.0035088 k( 203) = ( 0.4230769 0.5000000 0.4230769), wk = 0.0035088 k( 204) = ( 0.4134615 0.5000000 0.4134615), wk = 0.0035088 k( 205) = ( 0.4038462 0.5000000 0.4038462), wk = 0.0035088 k( 206) = ( 0.3942308 0.5000000 0.3942308), wk = 0.0035088 k( 207) = ( 0.3846154 0.5000000 0.3846154), wk = 0.0035088 k( 208) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0035088 k( 209) = ( 0.3653846 0.5000000 0.3653846), wk = 0.0035088 k( 210) = ( 0.3557692 0.5000000 0.3557692), wk = 0.0035088 k( 211) = ( 0.3461538 0.5000000 0.3461538), wk = 0.0035088 k( 212) = ( 0.3365385 0.5000000 0.3365385), wk = 0.0035088 k( 213) = ( 0.3269231 0.5000000 0.3269231), wk = 0.0035088 k( 214) = ( 0.3173077 0.5000000 0.3173077), wk = 0.0035088 k( 215) = ( 0.3076923 0.5000000 0.3076923), wk = 0.0035088 k( 216) = ( 0.2980769 0.5000000 0.2980769), wk = 0.0035088 k( 217) = ( 0.2884615 0.5000000 0.2884615), wk = 0.0035088 k( 218) = ( 0.2788462 0.5000000 0.2788462), wk = 0.0035088 k( 219) = ( 0.2692308 0.5000000 0.2692308), wk = 0.0035088 k( 220) = ( 0.2596154 0.5000000 0.2596154), wk = 0.0035088 k( 221) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0035088 k( 222) = ( 0.2403846 0.5000000 0.2403846), wk = 0.0035088 k( 223) = ( 0.2307692 0.5000000 0.2307692), wk = 0.0035088 k( 224) = ( 0.2211539 0.5000000 0.2211539), wk = 0.0035088 k( 225) = ( 0.2115385 0.5000000 0.2115385), wk = 0.0035088 k( 226) = ( 0.2019231 0.5000000 0.2019231), wk = 0.0035088 k( 227) = ( 0.1923077 0.5000000 0.1923077), wk = 0.0035088 k( 228) = ( 0.1826923 0.5000000 0.1826923), wk = 0.0035088 k( 229) = ( 0.1730769 0.5000000 0.1730769), wk = 0.0035088 k( 230) = ( 0.1634615 0.5000000 0.1634615), wk = 0.0035088 k( 231) = ( 0.1538461 0.5000000 0.1538461), wk = 0.0035088 k( 232) = ( 0.1442308 0.5000000 0.1442308), wk = 0.0035088 k( 233) = ( 0.1346154 0.5000000 0.1346154), wk = 0.0035088 k( 234) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0035088 k( 235) = ( 0.1153846 0.5000000 0.1153846), wk = 0.0035088 k( 236) = ( 0.1057692 0.5000000 0.1057692), wk = 0.0035088 k( 237) = ( 0.0961538 0.5000000 0.0961538), wk = 0.0035088 k( 238) = ( 0.0865385 0.5000000 0.0865385), wk = 0.0035088 k( 239) = ( 0.0769231 0.5000000 0.0769231), wk = 0.0035088 k( 240) = ( 0.0673077 0.5000000 0.0673077), wk = 0.0035088 k( 241) = ( 0.0576923 0.5000000 0.0576923), wk = 0.0035088 k( 242) = ( 0.0480769 0.5000000 0.0480769), wk = 0.0035088 k( 243) = ( 0.0384615 0.5000000 0.0384615), wk = 0.0035088 k( 244) = ( 0.0288462 0.5000000 0.0288462), wk = 0.0035088 k( 245) = ( 0.0192308 0.5000000 0.0192308), wk = 0.0035088 k( 246) = ( 0.0096154 0.5000000 0.0096154), wk = 0.0035088 k( 247) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0035088 k( 248) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0035088 k( 249) = ( 0.5000000 0.5000000 0.0135135), wk = 0.0035088 k( 250) = ( 0.5000000 0.5000000 0.0270270), wk = 0.0035088 k( 251) = ( 0.5000000 0.5000000 0.0405405), wk = 0.0035088 k( 252) = ( 0.5000000 0.5000000 0.0540540), wk = 0.0035088 k( 253) = ( 0.5000000 0.5000000 0.0675676), wk = 0.0035088 k( 254) = ( 0.5000000 0.5000000 0.0810811), wk = 0.0035088 k( 255) = ( 0.5000000 0.5000000 0.0945946), wk = 0.0035088 k( 256) = ( 0.5000000 0.5000000 0.1081081), wk = 0.0035088 k( 257) = ( 0.5000000 0.5000000 0.1216216), wk = 0.0035088 k( 258) = ( 0.5000000 0.5000000 0.1351351), wk = 0.0035088 k( 259) = ( 0.5000000 0.5000000 0.1486486), wk = 0.0035088 k( 260) = ( 0.5000000 0.5000000 0.1621622), wk = 0.0035088 k( 261) = ( 0.5000000 0.5000000 0.1756757), wk = 0.0035088 k( 262) = ( 0.5000000 0.5000000 0.1891892), wk = 0.0035088 k( 263) = ( 0.5000000 0.5000000 0.2027027), wk = 0.0035088 k( 264) = ( 0.5000000 0.5000000 0.2162162), wk = 0.0035088 k( 265) = ( 0.5000000 0.5000000 0.2297297), wk = 0.0035088 k( 266) = ( 0.5000000 0.5000000 0.2432432), wk = 0.0035088 k( 267) = ( 0.5000000 0.5000000 0.2567568), wk = 0.0035088 k( 268) = ( 0.5000000 0.5000000 0.2702703), wk = 0.0035088 k( 269) = ( 0.5000000 0.5000000 0.2837838), wk = 0.0035088 k( 270) = ( 0.5000000 0.5000000 0.2972973), wk = 0.0035088 k( 271) = ( 0.5000000 0.5000000 0.3108108), wk = 0.0035088 k( 272) = ( 0.5000000 0.5000000 0.3243243), wk = 0.0035088 k( 273) = ( 0.5000000 0.5000000 0.3378378), wk = 0.0035088 k( 274) = ( 0.5000000 0.5000000 0.3513514), wk = 0.0035088 k( 275) = ( 0.5000000 0.5000000 0.3648649), wk = 0.0035088 k( 276) = ( 0.5000000 0.5000000 0.3783784), wk = 0.0035088 k( 277) = ( 0.5000000 0.5000000 0.3918919), wk = 0.0035088 k( 278) = ( 0.5000000 0.5000000 0.4054054), wk = 0.0035088 k( 279) = ( 0.5000000 0.5000000 0.4189189), wk = 0.0035088 k( 280) = ( 0.5000000 0.5000000 0.4324324), wk = 0.0035088 k( 281) = ( 0.5000000 0.5000000 0.4459459), wk = 0.0035088 k( 282) = ( 0.5000000 0.5000000 0.4594595), wk = 0.0035088 k( 283) = ( 0.5000000 0.5000000 0.4729730), wk = 0.0035088 k( 284) = ( 0.5000000 0.5000000 0.4864865), wk = 0.0035088 k( 285) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0035088 Dense grid: 22887 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 84, 26) NL pseudopotentials 0.04 Mb ( 42, 68) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 317) G-vector shells 0.00 Mb ( 121) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.13 Mb ( 84, 104) Each subspace H/S matrix 0.00 Mb ( 17, 17) Each matrix 0.05 Mb ( 68, 2, 26) The potential is recalculated from file : ./AgI.save/charge-density.dat Starting wfc are 26 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.0 secs Computing kpt #: 2 total cpu time spent up to now is 3.5 secs Computing kpt #: 3 total cpu time spent up to now is 3.9 secs Computing kpt #: 4 total cpu time spent up to now is 4.3 secs Computing kpt #: 5 total cpu time spent up to now is 4.7 secs Computing kpt #: 6 total cpu time spent up to now is 5.2 secs Computing kpt #: 7 total cpu time spent up to now is 5.5 secs Computing kpt #: 8 total cpu time spent up to now is 5.9 secs Computing kpt #: 9 total cpu time spent up to now is 6.3 secs Computing kpt #: 10 total cpu time spent up to now is 6.8 secs Computing kpt #: 11 total cpu time spent up to now is 7.2 secs Computing kpt #: 12 total cpu time spent up to now is 7.6 secs Computing kpt #: 13 total cpu time spent up to now is 8.0 secs Computing kpt #: 14 total cpu time spent up to now is 8.4 secs Computing kpt #: 15 total cpu time spent up to now is 8.8 secs Computing kpt #: 16 total cpu time spent up to now is 9.2 secs Computing kpt #: 17 total cpu time spent up to now is 9.6 secs Computing kpt #: 18 total cpu time spent up to now is 10.0 secs Computing kpt #: 19 total cpu time spent up to now is 10.4 secs Computing kpt #: 20 total cpu time spent up to now is 10.9 secs Computing kpt #: 21 total cpu time spent up to now is 11.4 secs Computing kpt #: 22 total cpu time spent up to now is 11.8 secs Computing kpt #: 23 total cpu time spent up to now is 12.3 secs Computing kpt #: 24 total cpu time spent up to now is 12.8 secs Computing kpt #: 25 total cpu time spent up to now is 13.3 secs Computing kpt #: 26 total cpu time spent up to now is 13.8 secs Computing kpt #: 27 total cpu time spent up to now is 14.4 secs Computing kpt #: 28 total cpu time spent up to now is 15.0 secs Computing kpt #: 29 total cpu time spent up to now is 15.4 secs Computing kpt #: 30 total cpu time spent up to now is 15.8 secs Computing kpt #: 31 total cpu time spent up to now is 16.2 secs Computing kpt #: 32 total cpu time spent up to now is 16.6 secs Computing kpt #: 33 total cpu time spent up to now is 17.0 secs Computing kpt #: 34 total cpu time spent up to now is 17.3 secs Computing kpt #: 35 total cpu time spent up to now is 17.7 secs Computing kpt #: 36 total cpu time spent up to now is 18.0 secs Computing kpt #: 37 total cpu time spent up to now is 18.3 secs Computing kpt #: 38 total cpu time spent up to now is 18.6 secs Computing kpt #: 39 total cpu time spent up to now is 18.9 secs Computing kpt #: 40 total cpu time spent up to now is 19.2 secs Computing kpt #: 41 total cpu time spent up to now is 19.6 secs Computing kpt #: 42 total cpu time spent up to now is 19.9 secs Computing kpt #: 43 total cpu time spent up to now is 20.3 secs Computing kpt #: 44 total cpu time spent up to now is 20.6 secs Computing kpt #: 45 total cpu time spent up to now is 21.1 secs Computing kpt #: 46 total cpu time spent up to now is 21.4 secs Computing kpt #: 47 total cpu time spent up to now is 21.8 secs Computing kpt #: 48 total cpu time spent up to now is 22.1 secs Computing kpt #: 49 total cpu time spent up to now is 22.5 secs Computing kpt #: 50 total cpu time spent up to now is 22.9 secs Computing kpt #: 51 total cpu time spent up to now is 23.3 secs Computing kpt #: 52 total cpu time spent up to now is 23.8 secs Computing kpt #: 53 total cpu time spent up to now is 24.2 secs Computing kpt #: 54 total cpu time spent up to now is 24.6 secs Computing kpt #: 55 total cpu time spent up to now is 25.0 secs Computing kpt #: 56 total cpu time spent up to now is 25.3 secs Computing kpt #: 57 total cpu time spent up to now is 25.7 secs Computing kpt #: 58 total cpu time spent up to now is 26.1 secs Computing kpt #: 59 total cpu time spent up to now is 26.5 secs Computing kpt #: 60 total cpu time spent up to now is 26.9 secs Computing kpt #: 61 total cpu time spent up to now is 27.2 secs Computing kpt #: 62 total cpu time spent up to now is 27.6 secs Computing kpt #: 63 total cpu time spent up to now is 28.0 secs Computing kpt #: 64 total cpu time spent up to now is 28.5 secs Computing kpt #: 65 total cpu time spent up to now is 29.0 secs Computing kpt #: 66 total cpu time spent up to now is 29.6 secs Computing kpt #: 67 total cpu time spent up to now is 30.1 secs Computing kpt #: 68 total cpu time spent up to now is 30.6 secs Computing kpt #: 69 total cpu time spent up to now is 31.0 secs Computing kpt #: 70 total cpu time spent up to now is 31.4 secs Computing kpt #: 71 total cpu time spent up to now is 31.8 secs Computing kpt #: 72 total cpu time spent up to now is 32.2 secs Computing kpt #: 73 total cpu time spent up to now is 32.6 secs Computing kpt #: 74 total cpu time spent up to now is 33.1 secs Computing kpt #: 75 total cpu time spent up to now is 33.4 secs Computing kpt #: 76 total cpu time spent up to now is 33.8 secs Computing kpt #: 77 total cpu time spent up to now is 34.2 secs Computing kpt #: 78 total cpu time spent up to now is 34.6 secs Computing kpt #: 79 total cpu time spent up to now is 35.0 secs Computing kpt #: 80 total cpu time spent up to now is 35.4 secs Computing kpt #: 81 total cpu time spent up to now is 35.7 secs Computing kpt #: 82 total cpu time spent up to now is 36.1 secs Computing kpt #: 83 total cpu time spent up to now is 36.7 secs Computing kpt #: 84 total cpu time spent up to now is 37.0 secs Computing kpt #: 85 total cpu time spent up to now is 37.4 secs Computing kpt #: 86 total cpu time spent up to now is 37.9 secs Computing kpt #: 87 total cpu time spent up to now is 38.4 secs Computing kpt #: 88 total cpu time spent up to now is 38.9 secs Computing kpt #: 89 total cpu time spent up to now is 39.3 secs Computing kpt #: 90 total cpu time spent up to now is 39.8 secs Computing kpt #: 91 total cpu time spent up to now is 40.3 secs Computing kpt #: 92 total cpu time spent up to now is 40.6 secs Computing kpt #: 93 total cpu time spent up to now is 41.0 secs Computing kpt #: 94 total cpu time spent up to now is 41.4 secs Computing kpt #: 95 total cpu time spent up to now is 41.8 secs Computing kpt #: 96 total cpu time spent up to now is 42.1 secs Computing kpt #: 97 total cpu time spent up to now is 42.5 secs Computing kpt #: 98 total cpu time spent up to now is 42.9 secs Computing kpt #: 99 total cpu time spent up to now is 43.3 secs Computing kpt #: 100 total cpu time spent up to now is 43.7 secs Computing kpt #: 101 total cpu time spent up to now is 44.1 secs Computing kpt #: 102 total cpu time spent up to now is 44.5 secs Computing kpt #: 103 total cpu time spent up to now is 45.0 secs Computing kpt #: 104 total cpu time spent up to now is 45.5 secs Computing kpt #: 105 total cpu time spent up to now is 45.9 secs Computing kpt #: 106 total cpu time spent up to now is 46.3 secs Computing kpt #: 107 total cpu time spent up to now is 46.8 secs Computing kpt #: 108 total cpu time spent up to now is 47.2 secs Computing kpt #: 109 total cpu time spent up to now is 47.7 secs Computing kpt #: 110 total cpu time spent up to now is 48.2 secs Computing kpt #: 111 total cpu time spent up to now is 48.8 secs Computing kpt #: 112 total cpu time spent up to now is 49.2 secs Computing kpt #: 113 total cpu time spent up to now is 49.6 secs Computing kpt #: 114 total cpu time spent up to now is 50.0 secs Computing kpt #: 115 total cpu time spent up to now is 50.4 secs Computing kpt #: 116 total cpu time spent up to now is 50.9 secs Computing kpt #: 117 total cpu time spent up to now is 51.3 secs Computing kpt #: 118 total cpu time spent up to now is 51.8 secs Computing kpt #: 119 total cpu time spent up to now is 52.2 secs Computing kpt #: 120 total cpu time spent up to now is 52.6 secs Computing kpt #: 121 total cpu time spent up to now is 52.9 secs Computing kpt #: 122 total cpu time spent up to now is 53.3 secs Computing kpt #: 123 total cpu time spent up to now is 53.7 secs Computing kpt #: 124 total cpu time spent up to now is 54.1 secs Computing kpt #: 125 total cpu time spent up to now is 54.5 secs Computing kpt #: 126 total cpu time spent up to now is 54.9 secs Computing kpt #: 127 total cpu time spent up to now is 55.3 secs Computing kpt #: 128 total cpu time spent up to now is 55.7 secs Computing kpt #: 129 total cpu time spent up to now is 56.1 secs Computing kpt #: 130 total cpu time spent up to now is 56.5 secs Computing kpt #: 131 total cpu time spent up to now is 56.9 secs Computing kpt #: 132 total cpu time spent up to now is 57.3 secs Computing kpt #: 133 total cpu time spent up to now is 57.7 secs Computing kpt #: 134 total cpu time spent up to now is 58.1 secs Computing kpt #: 135 total cpu time spent up to now is 58.5 secs Computing kpt #: 136 total cpu time spent up to now is 58.9 secs Computing kpt #: 137 total cpu time spent up to now is 59.2 secs Computing kpt #: 138 total cpu time spent up to now is 59.6 secs Computing kpt #: 139 total cpu time spent up to now is 60.0 secs Computing kpt #: 140 total cpu time spent up to now is 60.4 secs Computing kpt #: 141 total cpu time spent up to now is 60.7 secs Computing kpt #: 142 total cpu time spent up to now is 61.1 secs Computing kpt #: 143 total cpu time spent up to now is 61.5 secs Computing kpt #: 144 total cpu time spent up to now is 61.9 secs Computing kpt #: 145 total cpu time spent up to now is 62.3 secs Computing kpt #: 146 total cpu time spent up to now is 62.7 secs Computing kpt #: 147 total cpu time spent up to now is 63.1 secs Computing kpt #: 148 total cpu time spent up to now is 63.4 secs Computing kpt #: 149 total cpu time spent up to now is 63.8 secs Computing kpt #: 150 total cpu time spent up to now is 64.1 secs Computing kpt #: 151 total cpu time spent up to now is 64.6 secs Computing kpt #: 152 total cpu time spent up to now is 65.1 secs Computing kpt #: 153 total cpu time spent up to now is 65.6 secs Computing kpt #: 154 total cpu time spent up to now is 66.0 secs Computing kpt #: 155 total cpu time spent up to now is 66.4 secs Computing kpt #: 156 total cpu time spent up to now is 66.7 secs Computing kpt #: 157 total cpu time spent up to now is 67.0 secs Computing kpt #: 158 total cpu time spent up to now is 67.3 secs Computing kpt #: 159 total cpu time spent up to now is 67.6 secs Computing kpt #: 160 total cpu time spent up to now is 67.9 secs Computing kpt #: 161 total cpu time spent up to now is 68.2 secs Computing kpt #: 162 total cpu time spent up to now is 68.5 secs Computing kpt #: 163 total cpu time spent up to now is 68.8 secs Computing kpt #: 164 total cpu time spent up to now is 69.1 secs Computing kpt #: 165 total cpu time spent up to now is 69.4 secs Computing kpt #: 166 total cpu time spent up to now is 69.7 secs Computing kpt #: 167 total cpu time spent up to now is 70.0 secs Computing kpt #: 168 total cpu time spent up to now is 70.3 secs Computing kpt #: 169 total cpu time spent up to now is 70.5 secs Computing kpt #: 170 total cpu time spent up to now is 70.8 secs Computing kpt #: 171 total cpu time spent up to now is 71.1 secs Computing kpt #: 172 total cpu time spent up to now is 71.5 secs Computing kpt #: 173 total cpu time spent up to now is 71.8 secs Computing kpt #: 174 total cpu time spent up to now is 72.1 secs Computing kpt #: 175 total cpu time spent up to now is 72.5 secs Computing kpt #: 176 total cpu time spent up to now is 72.9 secs Computing kpt #: 177 total cpu time spent up to now is 73.2 secs Computing kpt #: 178 total cpu time spent up to now is 73.5 secs Computing kpt #: 179 total cpu time spent up to now is 73.8 secs Computing kpt #: 180 total cpu time spent up to now is 74.1 secs Computing kpt #: 181 total cpu time spent up to now is 74.4 secs Computing kpt #: 182 total cpu time spent up to now is 74.7 secs Computing kpt #: 183 total cpu time spent up to now is 75.0 secs Computing kpt #: 184 total cpu time spent up to now is 75.3 secs Computing kpt #: 185 total cpu time spent up to now is 75.6 secs Computing kpt #: 186 total cpu time spent up to now is 75.9 secs Computing kpt #: 187 total cpu time spent up to now is 76.2 secs Computing kpt #: 188 total cpu time spent up to now is 76.5 secs Computing kpt #: 189 total cpu time spent up to now is 76.7 secs Computing kpt #: 190 total cpu time spent up to now is 77.0 secs Computing kpt #: 191 total cpu time spent up to now is 77.2 secs Computing kpt #: 192 total cpu time spent up to now is 77.5 secs Computing kpt #: 193 total cpu time spent up to now is 77.8 secs Computing kpt #: 194 total cpu time spent up to now is 78.1 secs Computing kpt #: 195 total cpu time spent up to now is 78.3 secs Computing kpt #: 196 total cpu time spent up to now is 78.6 secs Computing kpt #: 197 total cpu time spent up to now is 79.3 secs Computing kpt #: 198 total cpu time spent up to now is 79.6 secs Computing kpt #: 199 total cpu time spent up to now is 79.8 secs Computing kpt #: 200 total cpu time spent up to now is 80.1 secs Computing kpt #: 201 total cpu time spent up to now is 80.4 secs Computing kpt #: 202 total cpu time spent up to now is 80.7 secs Computing kpt #: 203 total cpu time spent up to now is 81.0 secs Computing kpt #: 204 total cpu time spent up to now is 81.3 secs Computing kpt #: 205 total cpu time spent up to now is 81.5 secs Computing kpt #: 206 total cpu time spent up to now is 81.9 secs Computing kpt #: 207 total cpu time spent up to now is 82.2 secs Computing kpt #: 208 total cpu time spent up to now is 82.5 secs Computing kpt #: 209 total cpu time spent up to now is 82.8 secs Computing kpt #: 210 total cpu time spent up to now is 83.2 secs Computing kpt #: 211 total cpu time spent up to now is 83.5 secs Computing kpt #: 212 total cpu time spent up to now is 83.8 secs Computing kpt #: 213 total cpu time spent up to now is 84.1 secs Computing kpt #: 214 total cpu time spent up to now is 84.4 secs Computing kpt #: 215 total cpu time spent up to now is 84.8 secs Computing kpt #: 216 total cpu time spent up to now is 85.1 secs Computing kpt #: 217 total cpu time spent up to now is 85.4 secs Computing kpt #: 218 total cpu time spent up to now is 85.7 secs Computing kpt #: 219 total cpu time spent up to now is 86.0 secs Computing kpt #: 220 total cpu time spent up to now is 86.3 secs Computing kpt #: 221 total cpu time spent up to now is 86.6 secs Computing kpt #: 222 total cpu time spent up to now is 87.0 secs Computing kpt #: 223 total cpu time spent up to now is 87.3 secs Computing kpt #: 224 total cpu time spent up to now is 87.6 secs Computing kpt #: 225 total cpu time spent up to now is 87.9 secs Computing kpt #: 226 total cpu time spent up to now is 88.3 secs Computing kpt #: 227 total cpu time spent up to now is 88.7 secs Computing kpt #: 228 total cpu time spent up to now is 89.1 secs Computing kpt #: 229 total cpu time spent up to now is 89.6 secs Computing kpt #: 230 total cpu time spent up to now is 90.1 secs Computing kpt #: 231 total cpu time spent up to now is 90.5 secs Computing kpt #: 232 total cpu time spent up to now is 90.9 secs Computing kpt #: 233 total cpu time spent up to now is 91.3 secs Computing kpt #: 234 total cpu time spent up to now is 91.8 secs Computing kpt #: 235 total cpu time spent up to now is 92.2 secs Computing kpt #: 236 total cpu time spent up to now is 92.5 secs Computing kpt #: 237 total cpu time spent up to now is 92.9 secs Computing kpt #: 238 total cpu time spent up to now is 93.4 secs Computing kpt #: 239 total cpu time spent up to now is 93.8 secs Computing kpt #: 240 total cpu time spent up to now is 94.1 secs Computing kpt #: 241 total cpu time spent up to now is 94.5 secs Computing kpt #: 242 total cpu time spent up to now is 94.9 secs Computing kpt #: 243 total cpu time spent up to now is 95.3 secs Computing kpt #: 244 total cpu time spent up to now is 95.6 secs Computing kpt #: 245 total cpu time spent up to now is 96.0 secs Computing kpt #: 246 total cpu time spent up to now is 96.3 secs Computing kpt #: 247 total cpu time spent up to now is 96.7 secs Computing kpt #: 248 total cpu time spent up to now is 97.0 secs Computing kpt #: 249 total cpu time spent up to now is 97.4 secs Computing kpt #: 250 total cpu time spent up to now is 97.8 secs Computing kpt #: 251 total cpu time spent up to now is 98.2 secs Computing kpt #: 252 total cpu time spent up to now is 98.6 secs Computing kpt #: 253 total cpu time spent up to now is 99.1 secs Computing kpt #: 254 total cpu time spent up to now is 99.5 secs Computing kpt #: 255 total cpu time spent up to now is 100.1 secs Computing kpt #: 256 total cpu time spent up to now is 100.5 secs Computing kpt #: 257 total cpu time spent up to now is 100.8 secs Computing kpt #: 258 total cpu time spent up to now is 101.1 secs Computing kpt #: 259 total cpu time spent up to now is 101.6 secs Computing kpt #: 260 total cpu time spent up to now is 101.9 secs Computing kpt #: 261 total cpu time spent up to now is 102.2 secs Computing kpt #: 262 total cpu time spent up to now is 102.6 secs Computing kpt #: 263 total cpu time spent up to now is 102.9 secs Computing kpt #: 264 total cpu time spent up to now is 103.2 secs Computing kpt #: 265 total cpu time spent up to now is 103.5 secs Computing kpt #: 266 total cpu time spent up to now is 103.8 secs Computing kpt #: 267 total cpu time spent up to now is 104.1 secs Computing kpt #: 268 total cpu time spent up to now is 104.4 secs Computing kpt #: 269 total cpu time spent up to now is 104.7 secs Computing kpt #: 270 total cpu time spent up to now is 105.0 secs Computing kpt #: 271 total cpu time spent up to now is 105.3 secs Computing kpt #: 272 total cpu time spent up to now is 105.6 secs Computing kpt #: 273 total cpu time spent up to now is 105.9 secs Computing kpt #: 274 total cpu time spent up to now is 106.4 secs Computing kpt #: 275 total cpu time spent up to now is 106.6 secs Computing kpt #: 276 total cpu time spent up to now is 106.9 secs Computing kpt #: 277 total cpu time spent up to now is 107.2 secs Computing kpt #: 278 total cpu time spent up to now is 107.5 secs Computing kpt #: 279 total cpu time spent up to now is 107.8 secs Computing kpt #: 280 total cpu time spent up to now is 108.0 secs Computing kpt #: 281 total cpu time spent up to now is 108.3 secs Computing kpt #: 282 total cpu time spent up to now is 108.5 secs Computing kpt #: 283 total cpu time spent up to now is 108.8 secs Computing kpt #: 284 total cpu time spent up to now is 109.1 secs Computing kpt #: 285 total cpu time spent up to now is 109.3 secs ethr = 5.56E-08, avg # of iterations = 15.3 total cpu time spent up to now is 109.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2897 PWs) bands (ev): -8.6766 -8.6766 -0.3174 -0.3174 -0.3174 -0.3174 0.2286 0.2286 0.2286 0.2286 0.3370 0.3370 1.3915 1.3915 2.4126 2.4126 2.4126 2.4126 2.6686 2.6686 9.3446 9.3446 9.3446 9.3446 10.9612 10.9612 k = 0.0000 0.0135-0.0000 ( 2897 PWs) bands (ev): -8.6763 -8.6763 -0.3174 -0.3174 -0.3174 -0.3174 0.2282 0.2282 0.2285 0.2285 0.3368 0.3368 1.3896 1.3896 2.3894 2.3894 2.4135 2.4135 2.6943 2.6943 9.3455 9.3455 9.3459 9.3459 10.9577 10.9577 k = 0.0000 0.0270-0.0000 ( 2881 PWs) bands (ev): -8.6753 -8.6753 -0.3174 -0.3174 -0.3174 -0.3174 0.2273 0.2273 0.2285 0.2285 0.3361 0.3361 1.3839 1.3839 2.3371 2.3371 2.4162 2.4162 2.7545 2.7545 9.3480 9.3480 9.3496 9.3496 10.9474 10.9474 k = 0.0000 0.0405-0.0000 ( 2865 PWs) bands (ev): -8.6736 -8.6736 -0.3175 -0.3175 -0.3174 -0.3174 0.2257 0.2257 0.2283 0.2283 0.3351 0.3351 1.3740 1.3740 2.2758 2.2758 2.4208 2.4208 2.8292 2.8292 9.3521 9.3521 9.3550 9.3550 10.9310 10.9310 k = 0.0000 0.0541-0.0000 ( 2865 PWs) bands (ev): -8.6714 -8.6714 -0.3177 -0.3177 -0.3174 -0.3174 0.2232 0.2232 0.2281 0.2281 0.3334 0.3334 1.3593 1.3593 2.2146 2.2146 2.4272 2.4272 2.9102 2.9102 9.3580 9.3580 9.3608 9.3608 10.9094 10.9094 k = 0.0000 0.0676-0.0000 ( 2865 PWs) bands (ev): -8.6684 -8.6684 -0.3180 -0.3180 -0.3175 -0.3175 0.2201 0.2201 0.2277 0.2277 0.3314 0.3314 1.3391 1.3391 2.1574 2.1574 2.4353 2.4353 2.9943 2.9943 9.3654 9.3654 9.3655 9.3655 10.8840 10.8840 k = 0.0000 0.0811-0.0000 ( 2865 PWs) bands (ev): -8.6649 -8.6649 -0.3184 -0.3184 -0.3176 -0.3176 0.2162 0.2162 0.2272 0.2272 0.3291 0.3291 1.3129 1.3129 2.1065 2.1065 2.4451 2.4451 3.0800 3.0800 9.3664 9.3664 9.3746 9.3746 10.8564 10.8564 k = 0.0000 0.0946-0.0000 ( 2865 PWs) bands (ev): -8.6608 -8.6608 -0.3189 -0.3189 -0.3177 -0.3177 0.2115 0.2115 0.2266 0.2266 0.3264 0.3264 1.2801 1.2801 2.0633 2.0633 2.4566 2.4566 3.1666 3.1666 9.3613 9.3613 9.3853 9.3853 10.8283 10.8283 k = 0.0000 0.1081-0.0000 ( 2857 PWs) bands (ev): -8.6561 -8.6561 -0.3195 -0.3195 -0.3178 -0.3178 0.2060 0.2060 0.2258 0.2258 0.3235 0.3235 1.2408 1.2408 2.0285 2.0285 2.4695 2.4695 3.2535 3.2535 9.3472 9.3472 9.3976 9.3976 10.8003 10.8003 k = 0.0000 0.1216-0.0000 ( 2857 PWs) bands (ev): -8.6509 -8.6509 -0.3204 -0.3204 -0.3180 -0.3180 0.1995 0.1995 0.2249 0.2249 0.3204 0.3204 1.1957 1.1957 2.0020 2.0020 2.4840 2.4840 3.3404 3.3404 9.3214 9.3214 9.4115 9.4115 10.7719 10.7719 k = 0.0000 0.1351-0.0000 ( 2857 PWs) bands (ev): -8.6451 -8.6451 -0.3214 -0.3214 -0.3182 -0.3182 0.1919 0.1919 0.2238 0.2238 0.3171 0.3171 1.1455 1.1455 1.9835 1.9835 2.4998 2.4998 3.4273 3.4273 9.2819 9.2819 9.4269 9.4269 10.7406 10.7406 k = 0.0000 0.1486-0.0000 ( 2857 PWs) bands (ev): -8.6390 -8.6390 -0.3228 -0.3228 -0.3184 -0.3184 0.1830 0.1830 0.2225 0.2225 0.3138 0.3138 1.0918 1.0918 1.9719 1.9719 2.5168 2.5168 3.5140 3.5140 9.2276 9.2276 9.4438 9.4438 10.7028 10.7028 k = 0.0000 0.1622-0.0000 ( 2849 PWs) bands (ev): -8.6323 -8.6323 -0.3244 -0.3244 -0.3186 -0.3186 0.1728 0.1728 0.2209 0.2209 0.3105 0.3105 1.0360 1.0360 1.9664 1.9664 2.5350 2.5350 3.6005 3.6005 9.1587 9.1587 9.4621 9.4621 10.6558 10.6558 k = 0.0000 0.1757-0.0000 ( 2853 PWs) bands (ev): -8.6253 -8.6253 -0.3263 -0.3263 -0.3189 -0.3189 0.1608 0.1608 0.2191 0.2191 0.3072 0.3072 0.9794 0.9794 1.9658 1.9658 2.5542 2.5542 3.6868 3.6868 9.0762 9.0762 9.4819 9.4819 10.5997 10.5997 k = 0.0000 0.1892-0.0000 ( 2861 PWs) bands (ev): -8.6180 -8.6180 -0.3287 -0.3287 -0.3192 -0.3192 0.1469 0.1469 0.2170 0.2170 0.3041 0.3041 0.9235 0.9235 1.9694 1.9694 2.5743 2.5743 3.7729 3.7729 8.9816 8.9816 9.5029 9.5029 10.5363 10.5363 k = 0.0000 0.2027-0.0000 ( 2861 PWs) bands (ev): -8.6103 -8.6103 -0.3314 -0.3314 -0.3195 -0.3195 0.1307 0.1307 0.2147 0.2147 0.3011 0.3011 0.8696 0.8696 1.9763 1.9763 2.5951 2.5951 3.8590 3.8590 8.8768 8.8768 9.5253 9.5253 10.4677 10.4677 k = 0.0000 0.2162-0.0000 ( 2854 PWs) bands (ev): -8.6025 -8.6025 -0.3345 -0.3345 -0.3199 -0.3199 0.1122 0.1122 0.2121 0.2121 0.2984 0.2984 0.8187 0.8187 1.9858 1.9858 2.6166 2.6166 3.9450 3.9450 8.7638 8.7638 9.5488 9.5488 10.3961 10.3961 k = 0.0000 0.2297-0.0000 ( 2842 PWs) bands (ev): -8.5944 -8.5944 -0.3381 -0.3381 -0.3202 -0.3202 0.0910 0.0910 0.2094 0.2094 0.2960 0.2960 0.7716 0.7716 1.9975 1.9975 2.6385 2.6385 4.0311 4.0311 8.6442 8.6442 9.5735 9.5735 10.3228 10.3228 k = 0.0000 0.2432-0.0000 ( 2838 PWs) bands (ev): -8.5862 -8.5862 -0.3424 -0.3424 -0.3206 -0.3206 0.0672 0.0672 0.2063 0.2063 0.2938 0.2938 0.7291 0.7291 2.0107 2.0107 2.6608 2.6608 4.1173 4.1173 8.5194 8.5194 9.5991 9.5991 10.2492 10.2492 k = 0.0000 0.2568-0.0000 ( 2838 PWs) bands (ev): -8.5779 -8.5779 -0.3473 -0.3473 -0.3210 -0.3210 0.0408 0.0408 0.2031 0.2031 0.2919 0.2919 0.6915 0.6915 2.0252 2.0252 2.6832 2.6832 4.2039 4.2039 8.3909 8.3909 9.6256 9.6256 10.1760 10.1760 k = 0.0000 0.2703-0.0000 ( 2842 PWs) bands (ev): -8.5697 -8.5697 -0.3529 -0.3529 -0.3214 -0.3214 0.0123 0.0123 0.1997 0.1997 0.2902 0.2902 0.6589 0.6589 2.0405 2.0405 2.7056 2.7056 4.2909 4.2909 8.2596 8.2596 9.6529 9.6529 10.1040 10.1040 k = 0.0000 0.2838-0.0000 ( 2842 PWs) bands (ev): -8.5614 -8.5614 -0.3594 -0.3594 -0.3219 -0.3219 -0.0178 -0.0178 0.1962 0.1962 0.2887 0.2887 0.6312 0.6312 2.0563 2.0563 2.7279 2.7279 4.3785 4.3785 8.1264 8.1264 9.6807 9.6807 10.0337 10.0337 k = 0.0000 0.2973-0.0000 ( 2842 PWs) bands (ev): -8.5533 -8.5533 -0.3670 -0.3670 -0.3223 -0.3223 -0.0486 -0.0486 0.1926 0.1926 0.2875 0.2875 0.6080 0.6080 2.0725 2.0725 2.7500 2.7500 4.4666 4.4666 7.9922 7.9922 9.7089 9.7089 9.9657 9.9657 k = 0.0000 0.3108-0.0000 ( 2842 PWs) bands (ev): -8.5454 -8.5454 -0.3757 -0.3757 -0.3228 -0.3228 -0.0793 -0.0793 0.1891 0.1891 0.2866 0.2866 0.5889 0.5889 2.0887 2.0887 2.7715 2.7715 4.5555 4.5555 7.8575 7.8575 9.7374 9.7374 9.9003 9.9003 k = 0.0000 0.3243-0.0000 ( 2850 PWs) bands (ev): -8.5377 -8.5377 -0.3858 -0.3858 -0.3232 -0.3232 -0.1091 -0.1091 0.1856 0.1856 0.2857 0.2857 0.5734 0.5734 2.1048 2.1048 2.7924 2.7924 4.6453 4.6453 7.7230 7.7230 9.7659 9.7659 9.8380 9.8380 k = 0.0000 0.3378-0.0000 ( 2846 PWs) bands (ev): -8.5302 -8.5302 -0.3972 -0.3972 -0.3237 -0.3237 -0.1370 -0.1370 0.1822 0.1822 0.2851 0.2851 0.5610 0.5610 2.1205 2.1205 2.8126 2.8126 4.7358 4.7358 7.5891 7.5891 9.7790 9.7790 9.7940 9.7940 k = 0.0000 0.3514-0.0000 ( 2838 PWs) bands (ev): -8.5231 -8.5231 -0.4102 -0.4102 -0.3241 -0.3241 -0.1623 -0.1623 0.1790 0.1790 0.2846 0.2846 0.5511 0.5511 2.1356 2.1356 2.8318 2.8318 4.8273 4.8273 7.4563 7.4563 9.7237 9.7237 9.8215 9.8215 k = 0.0000 0.3649-0.0000 ( 2842 PWs) bands (ev): -8.5165 -8.5165 -0.4245 -0.4245 -0.3246 -0.3246 -0.1846 -0.1846 0.1759 0.1759 0.2841 0.2841 0.5433 0.5433 2.1500 2.1500 2.8500 2.8500 4.9197 4.9197 7.3249 7.3249 9.6724 9.6724 9.8464 9.8464 k = 0.0000 0.3784-0.0000 ( 2842 PWs) bands (ev): -8.5102 -8.5102 -0.4400 -0.4400 -0.3250 -0.3250 -0.2037 -0.2037 0.1730 0.1730 0.2838 0.2838 0.5372 0.5372 2.1635 2.1635 2.8669 2.8669 5.0129 5.0129 7.1955 7.1955 9.6252 9.6252 9.8245 9.8245 k = 0.0000 0.3919-0.0000 ( 2842 PWs) bands (ev): -8.5045 -8.5045 -0.4560 -0.4560 -0.3254 -0.3254 -0.2197 -0.2197 0.1704 0.1704 0.2836 0.2836 0.5325 0.5325 2.1760 2.1760 2.8825 2.8825 5.1068 5.1068 7.0685 7.0685 9.5823 9.5823 9.7786 9.7786 k = 0.0000 0.4054-0.0000 ( 2834 PWs) bands (ev): -8.4993 -8.4993 -0.4719 -0.4719 -0.3257 -0.3257 -0.2327 -0.2327 0.1680 0.1680 0.2834 0.2834 0.5289 0.5289 2.1873 2.1873 2.8965 2.8965 5.2010 5.2010 6.9445 6.9445 9.5441 9.5441 9.7370 9.7370 k = 0.0000 0.4189-0.0000 ( 2834 PWs) bands (ev): -8.4948 -8.4948 -0.4871 -0.4871 -0.3260 -0.3260 -0.2432 -0.2432 0.1659 0.1659 0.2833 0.2833 0.5262 0.5262 2.1974 2.1974 2.9090 2.9090 5.2950 5.2950 6.8241 6.8241 9.5106 9.5106 9.7004 9.7004 k = 0.0000 0.4324-0.0000 ( 2846 PWs) bands (ev): -8.4908 -8.4908 -0.5010 -0.5010 -0.3263 -0.3263 -0.2514 -0.2514 0.1641 0.1641 0.2831 0.2831 0.5241 0.5241 2.2061 2.2061 2.9197 2.9197 5.3880 5.3880 6.7086 6.7086 9.4820 9.4820 9.6691 9.6691 k = 0.0000 0.4459-0.0000 ( 2850 PWs) bands (ev): -8.4876 -8.4876 -0.5131 -0.5131 -0.3266 -0.3266 -0.2578 -0.2578 0.1626 0.1626 0.2831 0.2831 0.5226 0.5226 2.2133 2.2133 2.9286 2.9286 5.4782 5.4782 6.5997 6.5997 9.4584 9.4584 9.6433 9.6433 k = 0.0000 0.4595-0.0000 ( 2850 PWs) bands (ev): -8.4850 -8.4850 -0.5229 -0.5229 -0.3268 -0.3268 -0.2624 -0.2624 0.1614 0.1614 0.2830 0.2830 0.5216 0.5216 2.2190 2.2190 2.9356 2.9356 5.5627 5.5627 6.5006 6.5006 9.4400 9.4400 9.6231 9.6231 k = 0.0000 0.4730-0.0000 ( 2850 PWs) bands (ev): -8.4832 -8.4832 -0.5301 -0.5301 -0.3269 -0.3269 -0.2657 -0.2657 0.1606 0.1606 0.2830 0.2830 0.5209 0.5209 2.2231 2.2231 2.9407 2.9407 5.6361 5.6361 6.4167 6.4167 9.4267 9.4267 9.6086 9.6086 k = 0.0000 0.4865-0.0000 ( 2850 PWs) bands (ev): -8.4820 -8.4820 -0.5345 -0.5345 -0.3270 -0.3270 -0.2675 -0.2675 0.1601 0.1601 0.2830 0.2830 0.5205 0.5205 2.2256 2.2256 2.9437 2.9437 5.6889 5.6889 6.3575 6.3575 9.4188 9.4188 9.5999 9.5999 k = 0.0000 0.5000-0.0000 ( 2874 PWs) bands (ev): -8.4817 -8.4817 -0.5360 -0.5360 -0.3271 -0.3271 -0.2682 -0.2682 0.1598 0.1598 0.2829 0.2829 0.5203 0.5203 2.2264 2.2264 2.9448 2.9448 5.7087 5.7087 6.3356 6.3356 9.4161 9.4161 9.5969 9.5969 k = 0.0000 0.5000-0.0000 ( 2874 PWs) bands (ev): -8.4817 -8.4817 -0.5360 -0.5360 -0.3271 -0.3271 -0.2682 -0.2682 0.1598 0.1598 0.2829 0.2829 0.5203 0.5203 2.2264 2.2264 2.9448 2.9448 5.7087 5.7087 6.3356 6.3356 9.4161 9.4161 9.5969 9.5969 k = 0.0135 0.5000-0.0000 ( 2858 PWs) bands (ev): -8.4814 -8.4814 -0.5351 -0.5351 -0.3270 -0.3270 -0.2679 -0.2679 0.1600 0.1600 0.2829 0.2829 0.5204 0.5204 2.2243 2.2243 2.9419 2.9419 5.7047 5.7047 6.3415 6.3415 9.4159 9.4159 9.5966 9.5966 k = 0.0270 0.5000-0.0000 ( 2850 PWs) bands (ev): -8.4806 -8.4806 -0.5325 -0.5325 -0.3267 -0.3267 -0.2672 -0.2672 0.1604 0.1604 0.2828 0.2828 0.5207 0.5207 2.2177 2.2177 2.9334 2.9334 5.6929 5.6929 6.3591 6.3591 9.4149 9.4149 9.5958 9.5958 k = 0.0405 0.5000-0.0000 ( 2850 PWs) bands (ev): -8.4793 -8.4793 -0.5283 -0.5283 -0.3263 -0.3263 -0.2660 -0.2660 0.1611 0.1611 0.2825 0.2825 0.5210 0.5210 2.2065 2.2065 2.9198 2.9198 5.6734 5.6734 6.3878 6.3878 9.4125 9.4125 9.5957 9.5957 k = 0.0541 0.5000-0.0000 ( 2850 PWs) bands (ev): -8.4774 -8.4774 -0.5224 -0.5224 -0.3257 -0.3257 -0.2643 -0.2643 0.1620 0.1620 0.2821 0.2821 0.5215 0.5215 2.1905 2.1905 2.9019 2.9019 5.6465 5.6465 6.4269 6.4269 9.4077 9.4077 9.5977 9.5977 k = 0.0676 0.5000-0.0000 ( 2848 PWs) bands (ev): -8.4751 -8.4751 -0.5150 -0.5150 -0.3250 -0.3250 -0.2620 -0.2620 0.1631 0.1631 0.2817 0.2817 0.5221 0.5221 2.1695 2.1695 2.8807 2.8807 5.6126 5.6126 6.4755 6.4755 9.3997 9.3997 9.6035 9.6035 k = 0.0811 0.5000-0.0000 ( 2854 PWs) bands (ev): -8.4722 -8.4722 -0.5060 -0.5060 -0.3242 -0.3242 -0.2591 -0.2591 0.1645 0.1645 0.2811 0.2811 0.5228 0.5228 2.1432 2.1432 2.8575 2.8575 5.5721 5.5721 6.5326 6.5326 9.3880 9.3880 9.6142 9.6142 k = 0.0946 0.5000-0.0000 ( 2854 PWs) bands (ev): -8.4689 -8.4689 -0.4957 -0.4957 -0.3232 -0.3232 -0.2554 -0.2554 0.1662 0.1662 0.2805 0.2805 0.5237 0.5237 2.1113 2.1113 2.8332 2.8332 5.5253 5.5253 6.5973 6.5973 9.3730 9.3730 9.6302 9.6302 k = 0.1081 0.5000-0.0000 ( 2846 PWs) bands (ev): -8.4652 -8.4652 -0.4842 -0.4842 -0.3221 -0.3221 -0.2510 -0.2510 0.1681 0.1681 0.2798 0.2798 0.5247 0.5247 2.0738 2.0738 2.8090 2.8090 5.4727 5.4727 6.6685 6.6685 9.3553 9.3553 9.6515 9.6515 k = 0.1216 0.5000-0.0000 ( 2846 PWs) bands (ev): -8.4610 -8.4610 -0.4717 -0.4717 -0.3208 -0.3208 -0.2456 -0.2456 0.1703 0.1703 0.2791 0.2791 0.5258 0.5258 2.0308 2.0308 2.7857 2.7857 5.4146 5.4146 6.7454 6.7454 9.3361 9.3361 9.6778 9.6778 k = 0.1351 0.5000-0.0000 ( 2842 PWs) bands (ev): -8.4564 -8.4564 -0.4584 -0.4584 -0.3195 -0.3195 -0.2392 -0.2392 0.1726 0.1726 0.2783 0.2783 0.5271 0.5271 1.9826 1.9826 2.7640 2.7640 5.3515 5.3515 6.8270 6.8270 9.3161 9.3161 9.7088 9.7088 k = 0.1486 0.5000-0.0000 ( 2844 PWs) bands (ev): -8.4514 -8.4514 -0.4446 -0.4446 -0.3180 -0.3180 -0.2315 -0.2315 0.1752 0.1752 0.2775 0.2775 0.5284 0.5284 1.9296 1.9296 2.7441 2.7441 5.2839 5.2839 6.9126 6.9126 9.2960 9.2960 9.7441 9.7441 k = 0.1622 0.5000-0.0000 ( 2844 PWs) bands (ev): -8.4461 -8.4461 -0.4305 -0.4305 -0.3164 -0.3164 -0.2224 -0.2224 0.1780 0.1780 0.2767 0.2767 0.5298 0.5298 1.8726 1.8726 2.7262 2.7262 5.2122 5.2122 7.0014 7.0014 9.2765 9.2765 9.7835 9.7835 k = 0.1757 0.5000-0.0000 ( 2844 PWs) bands (ev): -8.4405 -8.4405 -0.4165 -0.4165 -0.3147 -0.3147 -0.2116 -0.2116 0.1810 0.1810 0.2759 0.2759 0.5312 0.5312 1.8122 1.8122 2.7103 2.7103 5.1371 5.1371 7.0928 7.0928 9.2579 9.2579 9.8269 9.8269 k = 0.1892 0.5000-0.0000 ( 2848 PWs) bands (ev): -8.4346 -8.4346 -0.4030 -0.4030 -0.3128 -0.3128 -0.1989 -0.1989 0.1841 0.1841 0.2752 0.2752 0.5327 0.5327 1.7492 1.7492 2.6964 2.6964 5.0589 5.0589 7.1863 7.1863 9.2405 9.2405 9.8740 9.8740 k = 0.2027 0.5000-0.0000 ( 2848 PWs) bands (ev): -8.4285 -8.4285 -0.3902 -0.3902 -0.3108 -0.3108 -0.1842 -0.1842 0.1875 0.1875 0.2745 0.2745 0.5342 0.5342 1.6845 1.6845 2.6843 2.6843 4.9782 4.9782 7.2815 7.2815 9.2247 9.2247 9.9247 9.9247 k = 0.2162 0.5000-0.0000 ( 2852 PWs) bands (ev): -8.4222 -8.4222 -0.3784 -0.3784 -0.3087 -0.3087 -0.1674 -0.1674 0.1909 0.1909 0.2739 0.2739 0.5357 0.5357 1.6187 1.6187 2.6738 2.6738 4.8957 4.8957 7.3779 7.3779 9.2104 9.2104 9.9790 9.9790 k = 0.2297 0.5000-0.0000 ( 2854 PWs) bands (ev): -8.4158 -8.4158 -0.3676 -0.3676 -0.3063 -0.3063 -0.1485 -0.1485 0.1945 0.1945 0.2734 0.2734 0.5371 0.5371 1.5526 1.5526 2.6647 2.6647 4.8117 4.8117 7.4752 7.4752 9.1977 9.1977 10.0367 10.0367 k = 0.2432 0.5000-0.0000 ( 2854 PWs) bands (ev): -8.4093 -8.4093 -0.3581 -0.3581 -0.3038 -0.3038 -0.1277 -0.1277 0.1982 0.1982 0.2730 0.2730 0.5384 0.5384 1.4869 1.4869 2.6568 2.6568 4.7268 4.7268 7.5731 7.5731 9.1866 9.1866 10.0977 10.0977 k = 0.2568 0.5000-0.0000 ( 2840 PWs) bands (ev): -8.4027 -8.4027 -0.3497 -0.3497 -0.3009 -0.3009 -0.1051 -0.1051 0.2020 0.2020 0.2728 0.2728 0.5395 0.5395 1.4222 1.4222 2.6500 2.6500 4.6416 4.6416 7.6716 7.6716 9.1771 9.1771 10.1619 10.1619 k = 0.2703 0.5000-0.0000 ( 2840 PWs) bands (ev): -8.3962 -8.3962 -0.3426 -0.3426 -0.2978 -0.2978 -0.0812 -0.0812 0.2059 0.2059 0.2728 0.2728 0.5402 0.5402 1.3590 1.3590 2.6442 2.6442 4.5565 4.5565 7.7703 7.7703 9.1691 9.1691 10.2292 10.2292 k = 0.2838 0.5000-0.0000 ( 2840 PWs) bands (ev): -8.3896 -8.3896 -0.3364 -0.3364 -0.2944 -0.2944 -0.0562 -0.0562 0.2098 0.2098 0.2729 0.2729 0.5404 0.5404 1.2980 1.2980 2.6393 2.6393 4.4722 4.4722 7.8692 7.8692 9.1625 9.1625 10.2995 10.2995 k = 0.2973 0.5000-0.0000 ( 2836 PWs) bands (ev): -8.3832 -8.3832 -0.3312 -0.3312 -0.2906 -0.2906 -0.0305 -0.0305 0.2138 0.2138 0.2732 0.2732 0.5399 0.5399 1.2398 1.2398 2.6352 2.6352 4.3890 4.3890 7.9681 7.9681 9.1572 9.1572 10.3726 10.3726 k = 0.3108 0.5000-0.0000 ( 2844 PWs) bands (ev): -8.3769 -8.3769 -0.3269 -0.3269 -0.2866 -0.2866 -0.0045 -0.0045 0.2177 0.2177 0.2737 0.2737 0.5385 0.5385 1.1848 1.1848 2.6317 2.6317 4.3075 4.3075 8.0669 8.0669 9.1531 9.1531 10.4482 10.4482 k = 0.3243 0.5000-0.0000 ( 2840 PWs) bands (ev): -8.3708 -8.3708 -0.3232 -0.3232 -0.2824 -0.2824 0.0216 0.0216 0.2217 0.2217 0.2745 0.2745 0.5359 0.5359 1.1336 1.1336 2.6290 2.6290 4.2282 4.2282 8.1655 8.1655 9.1500 9.1500 10.5260 10.5260 k = 0.3378 0.5000-0.0000 ( 2838 PWs) bands (ev): -8.3649 -8.3649 -0.3202 -0.3202 -0.2780 -0.2780 0.0475 0.0475 0.2257 0.2257 0.2756 0.2756 0.5318 0.5318 1.0868 1.0868 2.6268 2.6268 4.1516 4.1516 8.2636 8.2636 9.1480 9.1480 10.6050 10.6050 k = 0.3514 0.5000-0.0000 ( 2846 PWs) bands (ev): -8.3594 -8.3594 -0.3176 -0.3176 -0.2735 -0.2735 0.0727 0.0727 0.2296 0.2296 0.2769 0.2769 0.5258 0.5258 1.0448 1.0448 2.6252 2.6252 4.0783 4.0783 8.3611 8.3611 9.1467 9.1467 10.6809 10.6809 k = 0.3649 0.5000-0.0000 ( 2842 PWs) bands (ev): -8.3541 -8.3541 -0.3155 -0.3155 -0.2689 -0.2689 0.0970 0.0970 0.2335 0.2335 0.2786 0.2786 0.5176 0.5176 1.0081 1.0081 2.6240 2.6240 4.0088 4.0088 8.4577 8.4577 9.1462 9.1462 10.7225 10.7225 k = 0.3784 0.5000-0.0000 ( 2838 PWs) bands (ev): -8.3492 -8.3492 -0.3136 -0.3136 -0.2644 -0.2644 0.1203 0.1203 0.2374 0.2374 0.2806 0.2806 0.5070 0.5070 0.9770 0.9770 2.6234 2.6234 3.9436 3.9436 8.5529 8.5529 9.1463 9.1463 10.6813 10.6813 k = 0.3919 0.5000-0.0000 ( 2838 PWs) bands (ev): -8.3447 -8.3447 -0.3121 -0.3121 -0.2601 -0.2601 0.1422 0.1422 0.2411 0.2411 0.2829 0.2829 0.4940 0.4940 0.9514 0.9514 2.6231 2.6231 3.8833 3.8833 8.6463 8.6463 9.1470 9.1470 10.6143 10.6143 k = 0.4054 0.5000-0.0000 ( 2842 PWs) bands (ev): -8.3406 -8.3406 -0.3107 -0.3107 -0.2560 -0.2560 0.1626 0.1626 0.2449 0.2449 0.2856 0.2856 0.4787 0.4787 0.9311 0.9311 2.6231 2.6231 3.8283 3.8283 8.7369 8.7369 9.1481 9.1481 10.5408 10.5408 k = 0.4189 0.5000-0.0000 ( 2840 PWs) bands (ev): -8.3371 -8.3371 -0.3096 -0.3096 -0.2522 -0.2522 0.1812 0.1812 0.2487 0.2487 0.2888 0.2888 0.4616 0.4616 0.9157 0.9157 2.6234 2.6234 3.7793 3.7793 8.8236 8.8236 9.1499 9.1499 10.4655 10.4655 k = 0.4324 0.5000-0.0000 ( 2838 PWs) bands (ev): -8.3340 -8.3340 -0.3087 -0.3087 -0.2487 -0.2487 0.1975 0.1975 0.2528 0.2528 0.2927 0.2927 0.4432 0.4432 0.9044 0.9044 2.6239 2.6239 3.7368 3.7368 8.9045 8.9045 9.1525 9.1525 10.3915 10.3915 k = 0.4459 0.5000-0.0000 ( 2842 PWs) bands (ev): -8.3314 -8.3314 -0.3080 -0.3080 -0.2458 -0.2458 0.2110 0.2110 0.2571 0.2571 0.2975 0.2975 0.4241 0.4241 0.8965 0.8965 2.6245 2.6245 3.7011 3.7011 8.9770 8.9770 9.1566 9.1566 10.3219 10.3219 k = 0.4595 0.5000-0.0000 ( 2848 PWs) bands (ev): -8.3294 -8.3294 -0.3074 -0.3074 -0.2434 -0.2434 0.2212 0.2212 0.2617 0.2617 0.3037 0.3037 0.4053 0.4053 0.8913 0.8913 2.6251 2.6251 3.6729 3.6729 9.0365 9.0365 9.1634 9.1634 10.2603 10.2603 k = 0.4730 0.5000-0.0000 ( 2844 PWs) bands (ev): -8.3279 -8.3279 -0.3070 -0.3070 -0.2416 -0.2416 0.2279 0.2279 0.2660 0.2660 0.3116 0.3116 0.3876 0.3876 0.8880 0.8880 2.6256 2.6256 3.6525 3.6525 9.0778 9.0778 9.1745 9.1745 10.2110 10.2110 k = 0.4865 0.5000-0.0000 ( 2832 PWs) bands (ev): -8.3271 -8.3271 -0.3068 -0.3068 -0.2405 -0.2405 0.2316 0.2316 0.2690 0.2690 0.3201 0.3201 0.3732 0.3732 0.8863 0.8863 2.6259 2.6259 3.6401 3.6401 9.0988 9.0988 9.1874 9.1874 10.1787 10.1787 k = 0.5000 0.5000-0.0000 ( 2832 PWs) bands (ev): -8.3268 -8.3268 -0.3067 -0.3067 -0.2401 -0.2401 0.2328 0.2328 0.2700 0.2700 0.3245 0.3245 0.3667 0.3667 0.8857 0.8857 2.6260 2.6260 3.6359 3.6359 9.1048 9.1048 9.1933 9.1933 10.1674 10.1674 k = 0.5000 0.5000-0.0000 ( 2832 PWs) bands (ev): -8.3268 -8.3268 -0.3067 -0.3067 -0.2401 -0.2401 0.2328 0.2328 0.2700 0.2700 0.3245 0.3245 0.3667 0.3667 0.8857 0.8857 2.6260 2.6260 3.6359 3.6359 9.1048 9.1048 9.1933 9.1933 10.1674 10.1674 k = 0.4904 0.4904-0.0000 ( 2840 PWs) bands (ev): -8.3271 -8.3271 -0.3068 -0.3068 -0.2405 -0.2405 0.2316 0.2316 0.2689 0.2689 0.3200 0.3200 0.3732 0.3732 0.8863 0.8863 2.6259 2.6259 3.6401 3.6401 9.0987 9.0987 9.1875 9.1875 10.1788 10.1788 k = 0.4808 0.4808-0.0000 ( 2840 PWs) bands (ev): -8.3280 -8.3280 -0.3070 -0.3070 -0.2416 -0.2416 0.2278 0.2278 0.2661 0.2661 0.3116 0.3116 0.3877 0.3877 0.8879 0.8879 2.6255 2.6255 3.6527 3.6527 9.0759 9.0759 9.1761 9.1761 10.2113 10.2113 k = 0.4712 0.4712-0.0000 ( 2844 PWs) bands (ev): -8.3294 -8.3294 -0.3074 -0.3074 -0.2435 -0.2435 0.2210 0.2210 0.2623 0.2623 0.3041 0.3041 0.4053 0.4053 0.8907 0.8907 2.6250 2.6250 3.6734 3.6734 9.0306 9.0306 9.1692 9.1692 10.2605 10.2605 k = 0.4615 0.4615-0.0000 ( 2840 PWs) bands (ev): -8.3315 -8.3315 -0.3080 -0.3080 -0.2460 -0.2460 0.2108 0.2108 0.2587 0.2587 0.2982 0.2982 0.4242 0.4242 0.8947 0.8947 2.6243 2.6243 3.7021 3.7021 8.9660 8.9660 9.1686 9.1686 10.3215 10.3215 k = 0.4519 0.4519-0.0000 ( 2834 PWs) bands (ev): -8.3341 -8.3341 -0.3087 -0.3087 -0.2491 -0.2491 0.1980 0.1980 0.2557 0.2557 0.2935 0.2935 0.4436 0.4436 0.8998 0.8998 2.6234 2.6234 3.7384 3.7384 8.8885 8.8885 9.1721 9.1721 10.3898 10.3898 k = 0.4423 0.4423-0.0000 ( 2836 PWs) bands (ev): -8.3374 -8.3374 -0.3097 -0.3097 -0.2529 -0.2529 0.1837 0.1837 0.2533 0.2533 0.2896 0.2896 0.4632 0.4632 0.9063 0.9063 2.6224 2.6224 3.7818 3.7818 8.8029 8.8029 9.1783 9.1783 10.4620 10.4620 k = 0.4327 0.4327-0.0000 ( 2844 PWs) bands (ev): -8.3411 -8.3411 -0.3108 -0.3108 -0.2571 -0.2571 0.1688 0.1688 0.2513 0.2513 0.2860 0.2860 0.4827 0.4827 0.9142 0.9142 2.6213 2.6213 3.8318 3.8318 8.7123 8.7123 9.1864 9.1864 10.5353 10.5353 k = 0.4231 0.4231-0.0000 ( 2848 PWs) bands (ev): -8.3455 -8.3455 -0.3121 -0.3121 -0.2618 -0.2618 0.1539 0.1539 0.2495 0.2495 0.2827 0.2827 0.5019 0.5019 0.9235 0.9235 2.6200 2.6200 3.8879 3.8879 8.6189 8.6189 9.1962 9.1962 10.6075 10.6075 k = 0.4135 0.4135-0.0000 ( 2846 PWs) bands (ev): -8.3504 -8.3504 -0.3137 -0.3137 -0.2667 -0.2667 0.1394 0.1394 0.2479 0.2479 0.2795 0.2795 0.5208 0.5208 0.9344 0.9344 2.6186 2.6186 3.9494 3.9494 8.5243 8.5243 9.2073 9.2073 10.6762 10.6762 k = 0.4038 0.4038-0.0000 ( 2846 PWs) bands (ev): -8.3558 -8.3558 -0.3156 -0.3156 -0.2717 -0.2717 0.1256 0.1256 0.2464 0.2464 0.2764 0.2764 0.5391 0.5391 0.9470 0.9470 2.6170 2.6170 4.0157 4.0157 8.4298 8.4298 9.2197 9.2197 10.7358 10.7358 k = 0.3942 0.3942-0.0000 ( 2852 PWs) bands (ev): -8.3617 -8.3617 -0.3178 -0.3178 -0.2768 -0.2768 0.1126 0.1126 0.2449 0.2449 0.2734 0.2734 0.5567 0.5567 0.9614 0.9614 2.6152 2.6152 4.0859 4.0859 8.3364 8.3364 9.2332 9.2332 10.7493 10.7493 k = 0.3846 0.3846-0.0000 ( 2856 PWs) bands (ev): -8.3681 -8.3681 -0.3203 -0.3203 -0.2816 -0.2816 0.1005 0.1005 0.2434 0.2434 0.2706 0.2706 0.5737 0.5737 0.9776 0.9776 2.6131 2.6131 4.1592 4.1592 8.2452 8.2452 9.2478 9.2478 10.7000 10.7000 k = 0.3750 0.3750-0.0000 ( 2864 PWs) bands (ev): -8.3750 -8.3750 -0.3231 -0.3231 -0.2862 -0.2862 0.0896 0.0896 0.2419 0.2419 0.2679 0.2679 0.5898 0.5898 0.9956 0.9956 2.6106 2.6106 4.2347 4.2347 8.1572 8.1572 9.2632 9.2632 10.6438 10.6438 k = 0.3654 0.3654-0.0000 ( 2850 PWs) bands (ev): -8.3824 -8.3824 -0.3262 -0.3262 -0.2902 -0.2902 0.0798 0.0798 0.2406 0.2406 0.2655 0.2655 0.6053 0.6053 1.0156 1.0156 2.6078 2.6078 4.3113 4.3113 8.0732 8.0732 9.2793 9.2793 10.5904 10.5904 k = 0.3558 0.3558-0.0000 ( 2852 PWs) bands (ev): -8.3902 -8.3902 -0.3295 -0.3295 -0.2939 -0.2939 0.0712 0.0712 0.2392 0.2392 0.2633 0.2633 0.6200 0.6200 1.0374 1.0374 2.6045 2.6045 4.3879 4.3879 7.9944 7.9944 9.2961 9.2961 10.5415 10.5415 k = 0.3462 0.3462-0.0000 ( 2848 PWs) bands (ev): -8.3984 -8.3984 -0.3329 -0.3329 -0.2970 -0.2970 0.0638 0.0638 0.2379 0.2379 0.2613 0.2613 0.6341 0.6341 1.0611 1.0611 2.6006 2.6006 4.4632 4.4632 7.9219 7.9219 9.3134 9.3134 10.4976 10.4976 k = 0.3365 0.3365-0.0000 ( 2844 PWs) bands (ev): -8.4070 -8.4070 -0.3363 -0.3363 -0.2997 -0.2997 0.0575 0.0575 0.2367 0.2367 0.2595 0.2595 0.6476 0.6476 1.0864 1.0864 2.5961 2.5961 4.5358 4.5358 7.8569 7.8569 9.3310 9.3310 10.4590 10.4590 k = 0.3269 0.3269-0.0000 ( 2844 PWs) bands (ev): -8.4159 -8.4159 -0.3394 -0.3394 -0.3020 -0.3020 0.0525 0.0525 0.2356 0.2356 0.2580 0.2580 0.6607 0.6607 1.1134 1.1134 2.5910 2.5910 4.6040 4.6040 7.8009 7.8009 9.3489 9.3489 10.4259 10.4259 k = 0.3173 0.3173-0.0000 ( 2848 PWs) bands (ev): -8.4252 -8.4252 -0.3421 -0.3421 -0.3041 -0.3041 0.0487 0.0487 0.2345 0.2345 0.2568 0.2568 0.6734 0.6734 1.1420 1.1420 2.5852 2.5852 4.6661 4.6661 7.7552 7.7552 9.3669 9.3669 10.3982 10.3982 k = 0.3077 0.3077-0.0000 ( 2856 PWs) bands (ev): -8.4348 -8.4348 -0.3444 -0.3444 -0.3059 -0.3059 0.0461 0.0461 0.2335 0.2335 0.2559 0.2559 0.6861 0.6861 1.1719 1.1719 2.5787 2.5787 4.7206 4.7206 7.7215 7.7215 9.3848 9.3848 10.3760 10.3760 k = 0.2981 0.2981-0.0000 ( 2852 PWs) bands (ev): -8.4446 -8.4446 -0.3461 -0.3461 -0.3074 -0.3074 0.0447 0.0447 0.2326 0.2326 0.2552 0.2552 0.6987 0.6987 1.2030 1.2030 2.5714 2.5714 4.7655 4.7655 7.7011 7.7011 9.4025 9.4025 10.3593 10.3593 k = 0.2885 0.2885-0.0000 ( 2848 PWs) bands (ev): -8.4546 -8.4546 -0.3473 -0.3473 -0.3088 -0.3088 0.0445 0.0445 0.2319 0.2319 0.2550 0.2550 0.7116 0.7116 1.2353 1.2353 2.5635 2.5635 4.7995 4.7995 7.6954 7.6954 9.4198 9.4198 10.3482 10.3482 k = 0.2788 0.2788-0.0000 ( 2844 PWs) bands (ev): -8.4649 -8.4649 -0.3479 -0.3479 -0.3100 -0.3100 0.0455 0.0455 0.2313 0.2313 0.2550 0.2550 0.7248 0.7248 1.2684 1.2684 2.5548 2.5548 4.8211 4.8211 7.7053 7.7053 9.4366 9.4366 10.3424 10.3424 k = 0.2692 0.2692-0.0000 ( 2836 PWs) bands (ev): -8.4753 -8.4753 -0.3479 -0.3479 -0.3111 -0.3111 0.0477 0.0477 0.2307 0.2307 0.2554 0.2554 0.7385 0.7385 1.3024 1.3024 2.5455 2.5455 4.8297 4.8297 7.7315 7.7315 9.4528 9.4528 10.3419 10.3419 k = 0.2596 0.2596-0.0000 ( 2844 PWs) bands (ev): -8.4858 -8.4858 -0.3474 -0.3474 -0.3120 -0.3120 0.0510 0.0510 0.2302 0.2302 0.2561 0.2561 0.7529 0.7529 1.3371 1.3371 2.5356 2.5356 4.8248 4.8248 7.7738 7.7738 9.4681 9.4681 10.3465 10.3465 k = 0.2500 0.2500-0.0000 ( 2848 PWs) bands (ev): -8.4964 -8.4964 -0.3465 -0.3465 -0.3129 -0.3129 0.0554 0.0554 0.2298 0.2298 0.2572 0.2572 0.7682 0.7682 1.3722 1.3722 2.5252 2.5252 4.8066 4.8066 7.8319 7.8319 9.4824 9.4824 10.3562 10.3562 k = 0.2404 0.2404-0.0000 ( 2842 PWs) bands (ev): -8.5071 -8.5071 -0.3452 -0.3452 -0.3136 -0.3136 0.0610 0.0610 0.2295 0.2295 0.2587 0.2587 0.7846 0.7846 1.4077 1.4077 2.5143 2.5143 4.7757 4.7757 7.9048 7.9048 9.4956 9.4956 10.3706 10.3706 k = 0.2308 0.2308-0.0000 ( 2840 PWs) bands (ev): -8.5177 -8.5177 -0.3436 -0.3436 -0.3142 -0.3142 0.0674 0.0674 0.2292 0.2292 0.2606 0.2606 0.8022 0.8022 1.4435 1.4435 2.5031 2.5031 4.7332 4.7332 7.9910 7.9910 9.5074 9.5074 10.3894 10.3894 k = 0.2212 0.2212-0.0000 ( 2852 PWs) bands (ev): -8.5283 -8.5283 -0.3418 -0.3418 -0.3148 -0.3148 0.0748 0.0748 0.2290 0.2290 0.2628 0.2628 0.8212 0.8212 1.4793 1.4793 2.4917 2.4917 4.6801 4.6801 8.0890 8.0890 9.5176 9.5176 10.4120 10.4120 k = 0.2115 0.2115-0.0000 ( 2849 PWs) bands (ev): -8.5388 -8.5388 -0.3399 -0.3399 -0.3153 -0.3153 0.0829 0.0829 0.2288 0.2288 0.2654 0.2654 0.8417 0.8417 1.5151 1.5151 2.4803 2.4803 4.6177 4.6177 8.1969 8.1969 9.5262 9.5262 10.4364 10.4364 k = 0.2019 0.2019-0.0000 ( 2839 PWs) bands (ev): -8.5492 -8.5492 -0.3378 -0.3378 -0.3156 -0.3156 0.0918 0.0918 0.2287 0.2287 0.2685 0.2685 0.8638 0.8638 1.5507 1.5507 2.4690 2.4690 4.5473 4.5473 8.3128 8.3128 9.5328 9.5328 10.4509 10.4509 k = 0.1923 0.1923-0.0000 ( 2835 PWs) bands (ev): -8.5594 -8.5594 -0.3357 -0.3357 -0.3160 -0.3160 0.1011 0.1011 0.2285 0.2285 0.2719 0.2719 0.8878 0.8878 1.5861 1.5861 2.4579 2.4579 4.4700 4.4700 8.4345 8.4345 9.5374 9.5374 10.4218 10.4218 k = 0.1827 0.1827-0.0000 ( 2845 PWs) bands (ev): -8.5694 -8.5694 -0.3337 -0.3337 -0.3163 -0.3163 0.1108 0.1108 0.2284 0.2284 0.2755 0.2755 0.9135 0.9135 1.6211 1.6211 2.4473 2.4473 4.3869 4.3869 8.5599 8.5599 9.5398 9.5398 10.3748 10.3748 k = 0.1731 0.1731-0.0000 ( 2851 PWs) bands (ev): -8.5792 -8.5792 -0.3318 -0.3318 -0.3165 -0.3165 0.1207 0.1207 0.2283 0.2283 0.2795 0.2795 0.9411 0.9411 1.6557 1.6557 2.4373 2.4373 4.2989 4.2989 8.6864 8.6864 9.5399 9.5399 10.3306 10.3306 k = 0.1635 0.1635-0.0000 ( 2843 PWs) bands (ev): -8.5887 -8.5887 -0.3299 -0.3299 -0.3167 -0.3167 0.1306 0.1306 0.2283 0.2283 0.2837 0.2837 0.9705 0.9705 1.6899 1.6899 2.4282 2.4282 4.2070 4.2070 8.8111 8.8111 9.5377 9.5377 10.2943 10.2943 k = 0.1538 0.1538-0.0000 ( 2845 PWs) bands (ev): -8.5978 -8.5978 -0.3282 -0.3282 -0.3168 -0.3168 0.1405 0.1405 0.2283 0.2283 0.2881 0.2881 1.0017 1.0017 1.7237 1.7237 2.4200 2.4200 4.1119 4.1119 8.9307 8.9307 9.5331 9.5331 10.2690 10.2690 k = 0.1442 0.1442-0.0000 ( 2853 PWs) bands (ev): -8.6066 -8.6066 -0.3267 -0.3267 -0.3170 -0.3170 0.1501 0.1501 0.2282 0.2282 0.2926 0.2926 1.0343 1.0343 1.7573 1.7573 2.4130 2.4130 4.0142 4.0142 9.0411 9.0411 9.5261 9.5261 10.2580 10.2580 k = 0.1346 0.1346-0.0000 ( 2859 PWs) bands (ev): -8.6151 -8.6151 -0.3253 -0.3253 -0.3171 -0.3171 0.1595 0.1595 0.2282 0.2282 0.2972 0.2972 1.0682 1.0682 1.7907 1.7907 2.4072 2.4072 3.9147 3.9147 9.1380 9.1380 9.5169 9.5169 10.2646 10.2646 k = 0.1250 0.1250-0.0000 ( 2871 PWs) bands (ev): -8.6231 -8.6231 -0.3240 -0.3240 -0.3172 -0.3172 0.1684 0.1684 0.2282 0.2282 0.3017 0.3017 1.1030 1.1030 1.8244 1.8244 2.4026 2.4026 3.8137 3.8137 9.2176 9.2176 9.5055 9.5055 10.2916 10.2916 k = 0.1154 0.1154-0.0000 ( 2867 PWs) bands (ev): -8.6306 -8.6306 -0.3228 -0.3228 -0.3172 -0.3172 0.1769 0.1769 0.2282 0.2282 0.3062 0.3062 1.1381 1.1381 1.8588 1.8588 2.3995 2.3995 3.7119 3.7119 9.2780 9.2780 9.4921 9.4921 10.3393 10.3393 k = 0.1058 0.1058-0.0000 ( 2867 PWs) bands (ev): -8.6377 -8.6377 -0.3218 -0.3218 -0.3172 -0.3172 0.1848 0.1848 0.2283 0.2283 0.3106 0.3106 1.1731 1.1731 1.8942 1.8942 2.3976 2.3976 3.6097 3.6097 9.3197 9.3197 9.4770 9.4770 10.4055 10.4055 k = 0.0962 0.0962-0.0000 ( 2867 PWs) bands (ev): -8.6442 -8.6442 -0.3209 -0.3209 -0.3172 -0.3172 0.1922 0.1922 0.2283 0.2283 0.3148 0.3148 1.2073 1.2073 1.9314 1.9314 2.3969 2.3969 3.5075 3.5075 9.3456 9.3456 9.4606 9.4606 10.4848 10.4848 k = 0.0865 0.0865-0.0000 ( 2871 PWs) bands (ev): -8.6502 -8.6502 -0.3202 -0.3202 -0.3173 -0.3173 0.1990 0.1990 0.2284 0.2284 0.3187 0.3187 1.2401 1.2401 1.9710 1.9710 2.3973 2.3973 3.4058 3.4058 9.3595 9.3595 9.4434 9.4434 10.5705 10.5705 k = 0.0769 0.0769-0.0000 ( 2875 PWs) bands (ev): -8.6556 -8.6556 -0.3195 -0.3195 -0.3173 -0.3173 0.2051 0.2051 0.2284 0.2284 0.3224 0.3224 1.2707 1.2707 2.0135 2.0135 2.3985 2.3985 3.3050 3.3050 9.3653 9.3653 9.4262 9.4262 10.6557 10.6557 k = 0.0673 0.0673-0.0000 ( 2875 PWs) bands (ev): -8.6605 -8.6605 -0.3190 -0.3190 -0.3173 -0.3173 0.2105 0.2105 0.2284 0.2284 0.3257 0.3257 1.2985 1.2985 2.0596 2.0596 2.4004 2.4004 3.2056 3.2056 9.3658 9.3658 9.4094 9.4094 10.7342 10.7342 k = 0.0577 0.0577-0.0000 ( 2875 PWs) bands (ev): -8.6647 -8.6647 -0.3185 -0.3185 -0.3173 -0.3173 0.2153 0.2153 0.2285 0.2285 0.3286 0.3286 1.3231 1.3231 2.1096 2.1096 2.4027 2.4027 3.1080 3.1080 9.3633 9.3633 9.3936 9.3936 10.8016 10.8016 k = 0.0481 0.0481-0.0000 ( 2873 PWs) bands (ev): -8.6683 -8.6683 -0.3181 -0.3181 -0.3173 -0.3173 0.2194 0.2194 0.2285 0.2285 0.3312 0.3312 1.3440 1.3440 2.1636 2.1636 2.4052 2.4052 3.0130 3.0130 9.3593 9.3593 9.3795 9.3795 10.8560 10.8560 k = 0.0385 0.0385-0.0000 ( 2869 PWs) bands (ev): -8.6713 -8.6713 -0.3178 -0.3178 -0.3173 -0.3173 0.2227 0.2227 0.2286 0.2286 0.3333 0.3333 1.3612 1.3612 2.2210 2.2210 2.4075 2.4075 2.9215 2.9215 9.3548 9.3548 9.3674 9.3674 10.8974 10.8974 k = 0.0288 0.0288-0.0000 ( 2873 PWs) bands (ev): -8.6736 -8.6736 -0.3176 -0.3176 -0.3173 -0.3173 0.2253 0.2253 0.2286 0.2286 0.3350 0.3350 1.3745 1.3745 2.2808 2.2808 2.4096 2.4096 2.8350 2.8350 9.3507 9.3507 9.3576 9.3576 10.9269 10.9269 k = 0.0192 0.0192-0.0000 ( 2877 PWs) bands (ev): -8.6753 -8.6753 -0.3175 -0.3175 -0.3173 -0.3173 0.2272 0.2272 0.2286 0.2286 0.3361 0.3361 1.3840 1.3840 2.3399 2.3399 2.4112 2.4112 2.7567 2.7567 9.3474 9.3474 9.3505 9.3505 10.9465 10.9465 k = 0.0096 0.0096-0.0000 ( 2897 PWs) bands (ev): -8.6763 -8.6763 -0.3174 -0.3174 -0.3174 -0.3174 0.2282 0.2282 0.2286 0.2286 0.3368 0.3368 1.3896 1.3896 2.3903 2.3903 2.4122 2.4122 2.6948 2.6948 9.3453 9.3453 9.3461 9.3461 10.9576 10.9576 k = 0.0000 0.0000 0.0000 ( 2897 PWs) bands (ev): -8.6766 -8.6766 -0.3174 -0.3174 -0.3174 -0.3174 0.2286 0.2286 0.2286 0.2286 0.3370 0.3370 1.3915 1.3915 2.4126 2.4126 2.4126 2.4126 2.6686 2.6686 9.3446 9.3446 9.3446 9.3446 10.9612 10.9612 k = 0.0000 0.0000 0.0000 ( 2897 PWs) bands (ev): -8.6766 -8.6766 -0.3174 -0.3174 -0.3174 -0.3174 0.2286 0.2286 0.2286 0.2286 0.3370 0.3370 1.3915 1.3915 2.4126 2.4126 2.4126 2.4126 2.6686 2.6686 9.3446 9.3446 9.3446 9.3446 10.9612 10.9612 k = 0.0078 0.0078 0.0078 ( 2897 PWs) bands (ev): -8.6763 -8.6763 -0.3174 -0.3174 -0.3174 -0.3174 0.2282 0.2282 0.2286 0.2286 0.3368 0.3368 1.3896 1.3896 2.3909 2.3909 2.4118 2.4118 2.6946 2.6946 9.3453 9.3453 9.3461 9.3461 10.9576 10.9576 k = 0.0156 0.0156 0.0156 ( 2885 PWs) bands (ev): -8.6753 -8.6753 -0.3175 -0.3175 -0.3173 -0.3173 0.2271 0.2271 0.2286 0.2286 0.3361 0.3361 1.3841 1.3841 2.3418 2.3418 2.4094 2.4094 2.7564 2.7564 9.3473 9.3473 9.3505 9.3505 10.9464 10.9464 k = 0.0234 0.0234 0.0234 ( 2867 PWs) bands (ev): -8.6736 -8.6736 -0.3176 -0.3176 -0.3172 -0.3172 0.2253 0.2253 0.2288 0.2288 0.3350 0.3350 1.3749 1.3749 2.2842 2.2842 2.4054 2.4054 2.8352 2.8352 9.3506 9.3506 9.3579 9.3579 10.9260 10.9260 k = 0.0312 0.0312 0.0312 ( 2867 PWs) bands (ev): -8.6713 -8.6713 -0.3178 -0.3178 -0.3172 -0.3172 0.2226 0.2226 0.2288 0.2288 0.3333 0.3333 1.3622 1.3622 2.2260 2.2260 2.3998 2.3998 2.9228 2.9228 9.3550 9.3550 9.3680 9.3680 10.8936 10.8936 k = 0.0391 0.0391 0.0391 ( 2873 PWs) bands (ev): -8.6684 -8.6684 -0.3181 -0.3181 -0.3172 -0.3172 0.2193 0.2193 0.2288 0.2288 0.3312 0.3312 1.3462 1.3462 2.1700 2.1700 2.3928 2.3928 3.0161 3.0161 9.3604 9.3604 9.3807 9.3807 10.8461 10.8461 k = 0.0469 0.0469 0.0469 ( 2870 PWs) bands (ev): -8.6648 -8.6648 -0.3185 -0.3185 -0.3172 -0.3172 0.2153 0.2153 0.2289 0.2289 0.3286 0.3286 1.3269 1.3269 2.1175 2.1175 2.3843 2.3843 3.1136 3.1136 9.3664 9.3664 9.3958 9.3958 10.7806 10.7806 k = 0.0547 0.0547 0.0547 ( 2858 PWs) bands (ev): -8.6606 -8.6606 -0.3189 -0.3189 -0.3171 -0.3171 0.2107 0.2107 0.2290 0.2290 0.3257 0.3257 1.3048 1.3048 2.0688 2.0688 2.3744 2.3744 3.2142 3.2142 9.3728 9.3728 9.4130 9.4130 10.6964 10.6964 k = 0.0625 0.0625 0.0625 ( 2858 PWs) bands (ev): -8.6557 -8.6557 -0.3194 -0.3194 -0.3170 -0.3170 0.2054 0.2054 0.2291 0.2291 0.3223 0.3223 1.2803 1.2803 2.0242 2.0242 2.3632 2.3632 3.3172 3.3172 9.3792 9.3792 9.4320 9.4320 10.5959 10.5959 k = 0.0703 0.0703 0.0703 ( 2855 PWs) bands (ev): -8.6503 -8.6503 -0.3200 -0.3200 -0.3169 -0.3169 0.1996 0.1996 0.2292 0.2292 0.3184 0.3184 1.2536 1.2536 1.9834 1.9834 2.3507 2.3507 3.4221 3.4221 9.3851 9.3851 9.4524 9.4524 10.4830 10.4830 k = 0.0781 0.0781 0.0781 ( 2854 PWs) bands (ev): -8.6443 -8.6443 -0.3207 -0.3207 -0.3168 -0.3168 0.1934 0.1934 0.2294 0.2294 0.3142 0.3142 1.2253 1.2253 1.9462 1.9462 2.3371 2.3371 3.5282 3.5282 9.3897 9.3897 9.4735 9.4735 10.3621 10.3621 k = 0.0859 0.0859 0.0859 ( 2854 PWs) bands (ev): -8.6377 -8.6377 -0.3215 -0.3215 -0.3166 -0.3166 0.1869 0.1869 0.2295 0.2295 0.3097 0.3097 1.1958 1.1958 1.9122 1.9122 2.3223 2.3223 3.6351 3.6351 9.3923 9.3923 9.4948 9.4948 10.2372 10.2372 k = 0.0938 0.0937 0.0937 ( 2854 PWs) bands (ev): -8.6306 -8.6306 -0.3223 -0.3223 -0.3164 -0.3164 0.1800 0.1800 0.2297 0.2297 0.3048 0.3048 1.1656 1.1656 1.8812 1.8812 2.3067 2.3067 3.7420 3.7420 9.3920 9.3920 9.5154 9.5154 10.1116 10.1116 k = 0.1016 0.1016 0.1016 ( 2854 PWs) bands (ev): -8.6230 -8.6230 -0.3233 -0.3233 -0.3161 -0.3161 0.1729 0.1729 0.2299 0.2299 0.2996 0.2996 1.1350 1.1350 1.8528 1.8528 2.2901 2.2901 3.8485 3.8485 9.3876 9.3876 9.5344 9.5344 9.9882 9.9882 k = 0.1094 0.1094 0.1094 ( 2848 PWs) bands (ev): -8.6149 -8.6149 -0.3244 -0.3244 -0.3156 -0.3156 0.1657 0.1657 0.2301 0.2301 0.2943 0.2943 1.1044 1.1044 1.8267 1.8267 2.2728 2.2728 3.9538 3.9538 9.3776 9.3776 9.5506 9.5506 9.8695 9.8695 k = 0.1172 0.1172 0.1172 ( 2848 PWs) bands (ev): -8.6063 -8.6063 -0.3256 -0.3256 -0.3151 -0.3151 0.1585 0.1585 0.2304 0.2304 0.2887 0.2887 1.0741 1.0741 1.8025 1.8025 2.2549 2.2549 4.0572 4.0572 9.3603 9.3603 9.5627 9.5627 9.7581 9.7581 k = 0.1250 0.1250 0.1250 ( 2848 PWs) bands (ev): -8.5972 -8.5972 -0.3269 -0.3269 -0.3145 -0.3145 0.1513 0.1513 0.2307 0.2307 0.2831 0.2831 1.0442 1.0442 1.7801 1.7801 2.2364 2.2364 4.1580 4.1580 9.3336 9.3336 9.5694 9.5694 9.6566 9.6566 k = 0.1328 0.1328 0.1328 ( 2854 PWs) bands (ev): -8.5878 -8.5878 -0.3283 -0.3283 -0.3137 -0.3137 0.1442 0.1442 0.2310 0.2310 0.2774 0.2774 1.0150 1.0150 1.7592 1.7592 2.2175 2.2175 4.2552 4.2552 9.2959 9.2959 9.5671 9.5671 9.5690 9.5690 k = 0.1406 0.1406 0.1406 ( 2842 PWs) bands (ev): -8.5779 -8.5779 -0.3299 -0.3299 -0.3127 -0.3127 0.1372 0.1372 0.2314 0.2314 0.2720 0.2720 0.9865 0.9865 1.7398 1.7398 2.1983 2.1983 4.3482 4.3482 9.2477 9.2477 9.4899 9.4899 9.5601 9.5601 k = 0.1484 0.1484 0.1484 ( 2848 PWs) bands (ev): -8.5677 -8.5677 -0.3316 -0.3316 -0.3116 -0.3116 0.1303 0.1303 0.2317 0.2317 0.2667 0.2667 0.9588 0.9588 1.7216 1.7216 2.1790 2.1790 4.4358 4.4358 9.1922 9.1922 9.4223 9.4223 9.5415 9.5415 k = 0.1562 0.1562 0.1562 ( 2848 PWs) bands (ev): -8.5572 -8.5572 -0.3335 -0.3335 -0.3102 -0.3102 0.1234 0.1234 0.2322 0.2322 0.2619 0.2619 0.9319 0.9319 1.7046 1.7046 2.1596 2.1596 4.5173 4.5173 9.1348 9.1348 9.3596 9.3596 9.5123 9.5123 k = 0.1641 0.1641 0.1641 ( 2839 PWs) bands (ev): -8.5463 -8.5463 -0.3355 -0.3355 -0.3086 -0.3086 0.1166 0.1166 0.2327 0.2327 0.2577 0.2577 0.9060 0.9060 1.6887 1.6887 2.1402 2.1402 4.5918 4.5918 9.0804 9.0804 9.2982 9.2982 9.4721 9.4721 k = 0.1719 0.1719 0.1719 ( 2842 PWs) bands (ev): -8.5352 -8.5352 -0.3378 -0.3378 -0.3068 -0.3068 0.1097 0.1097 0.2332 0.2332 0.2543 0.2543 0.8809 0.8809 1.6739 1.6739 2.1210 2.1210 4.6583 4.6583 9.0316 9.0316 9.2364 9.2364 9.4211 9.4211 k = 0.1797 0.1797 0.1797 ( 2848 PWs) bands (ev): -8.5238 -8.5238 -0.3402 -0.3402 -0.3048 -0.3048 0.1026 0.1026 0.2337 0.2337 0.2518 0.2518 0.8568 0.8568 1.6601 1.6601 2.1021 2.1021 4.7163 4.7163 8.9885 8.9885 9.1752 9.1752 9.3600 9.3600 k = 0.1875 0.1875 0.1875 ( 2848 PWs) bands (ev): -8.5122 -8.5122 -0.3429 -0.3429 -0.3026 -0.3026 0.0951 0.0951 0.2343 0.2343 0.2505 0.2505 0.8337 0.8337 1.6474 1.6474 2.0836 2.0836 4.7652 4.7652 8.9475 8.9475 9.1193 9.1193 9.2896 9.2896 k = 0.1953 0.1953 0.1953 ( 2845 PWs) bands (ev): -8.5004 -8.5004 -0.3457 -0.3457 -0.3003 -0.3003 0.0873 0.0873 0.2350 0.2350 0.2505 0.2505 0.8115 0.8115 1.6358 1.6358 2.0655 2.0655 4.8046 4.8046 8.9000 8.9000 9.0782 9.0782 9.2112 9.2112 k = 0.2031 0.2031 0.2031 ( 2839 PWs) bands (ev): -8.4884 -8.4884 -0.3488 -0.3488 -0.2978 -0.2978 0.0790 0.0790 0.2357 0.2357 0.2519 0.2519 0.7905 0.7905 1.6252 1.6252 2.0481 2.0481 4.8345 4.8345 8.8380 8.8380 9.0602 9.0602 9.1261 9.1261 k = 0.2109 0.2109 0.2109 ( 2839 PWs) bands (ev): -8.4764 -8.4764 -0.3521 -0.3521 -0.2954 -0.2954 0.0701 0.0701 0.2365 0.2365 0.2546 0.2546 0.7708 0.7708 1.6156 1.6156 2.0313 2.0313 4.8552 4.8552 8.7625 8.7625 9.0353 9.0353 9.0647 9.0647 k = 0.2188 0.2187 0.2187 ( 2836 PWs) bands (ev): -8.4642 -8.4642 -0.3556 -0.3556 -0.2931 -0.2931 0.0608 0.0608 0.2373 0.2373 0.2586 0.2586 0.7525 0.7525 1.6071 1.6071 2.0153 2.0153 4.8669 4.8669 8.6779 8.6779 8.9401 8.9401 9.0866 9.0866 k = 0.2266 0.2266 0.2266 ( 2836 PWs) bands (ev): -8.4519 -8.4519 -0.3594 -0.3594 -0.2910 -0.2910 0.0510 0.0510 0.2381 0.2381 0.2635 0.2635 0.7361 0.7361 1.5996 1.5996 2.0001 2.0001 4.8704 4.8704 8.5876 8.5876 8.8413 8.8413 9.1221 9.1221 k = 0.2344 0.2344 0.2344 ( 2836 PWs) bands (ev): -8.4396 -8.4396 -0.3634 -0.3634 -0.2893 -0.2893 0.0407 0.0407 0.2390 0.2390 0.2692 0.2692 0.7218 0.7218 1.5933 1.5933 1.9858 1.9858 4.8666 4.8666 8.4936 8.4936 8.7400 8.7400 9.1677 9.1677 k = 0.2422 0.2422 0.2422 ( 2836 PWs) bands (ev): -8.4273 -8.4273 -0.3677 -0.3677 -0.2881 -0.2881 0.0301 0.0301 0.2399 0.2399 0.2753 0.2753 0.7102 0.7102 1.5880 1.5880 1.9725 1.9725 4.8564 4.8564 8.3972 8.3972 8.6368 8.6368 9.2205 9.2205 k = 0.2500 0.2500 0.2500 ( 2848 PWs) bands (ev): -8.4150 -8.4150 -0.3722 -0.3722 -0.2875 -0.2875 0.0192 0.0192 0.2408 0.2408 0.2810 0.2810 0.7018 0.7018 1.5839 1.5839 1.9602 1.9602 4.8409 4.8409 8.2992 8.2992 8.5324 8.5324 9.2776 9.2776 k = 0.2578 0.2578 0.2578 ( 2842 PWs) bands (ev): -8.4028 -8.4028 -0.3770 -0.3770 -0.2877 -0.2877 0.0080 0.0080 0.2418 0.2418 0.2862 0.2862 0.6971 0.6971 1.5809 1.5809 1.9490 1.9490 4.8211 4.8211 8.2004 8.2004 8.4274 8.4274 9.3355 9.3355 k = 0.2656 0.2656 0.2656 ( 2830 PWs) bands (ev): -8.3906 -8.3906 -0.3819 -0.3819 -0.2887 -0.2887 -0.0034 -0.0034 0.2429 0.2429 0.2901 0.2901 0.6969 0.6969 1.5791 1.5791 1.9389 1.9389 4.7981 4.7981 8.1011 8.1011 8.3223 8.3223 9.3905 9.3905 k = 0.2734 0.2734 0.2734 ( 2827 PWs) bands (ev): -8.3785 -8.3785 -0.3871 -0.3871 -0.2908 -0.2908 -0.0150 -0.0150 0.2439 0.2439 0.2923 0.2923 0.7016 0.7016 1.5785 1.5785 1.9299 1.9299 4.7729 4.7729 8.0020 8.0020 8.2175 8.2175 9.4386 9.4386 k = 0.2812 0.2812 0.2812 ( 2830 PWs) bands (ev): -8.3665 -8.3665 -0.3925 -0.3925 -0.2939 -0.2939 -0.0271 -0.0271 0.2450 0.2450 0.2926 0.2926 0.7114 0.7114 1.5790 1.5790 1.9221 1.9221 4.7464 4.7464 7.9034 7.9034 8.1134 8.1134 9.4754 9.4754 k = 0.2891 0.2891 0.2891 ( 2836 PWs) bands (ev): -8.3546 -8.3546 -0.3982 -0.3982 -0.2981 -0.2981 -0.0396 -0.0396 0.2461 0.2461 0.2910 0.2910 0.7264 0.7264 1.5808 1.5808 1.9154 1.9154 4.7194 4.7194 7.8057 7.8057 8.0104 8.0104 9.4962 9.4962 k = 0.2969 0.2969 0.2969 ( 2836 PWs) bands (ev): -8.3429 -8.3429 -0.4040 -0.4040 -0.3035 -0.3035 -0.0527 -0.0527 0.2472 0.2472 0.2879 0.2879 0.7464 0.7464 1.5839 1.5839 1.9099 1.9099 4.6928 4.6928 7.7091 7.7091 7.9087 7.9087 9.4972 9.4972 k = 0.3047 0.3047 0.3047 ( 2836 PWs) bands (ev): -8.3314 -8.3314 -0.4100 -0.4100 -0.3099 -0.3099 -0.0664 -0.0664 0.2484 0.2484 0.2836 0.2836 0.7709 0.7709 1.5883 1.5883 1.9056 1.9056 4.6672 4.6672 7.6140 7.6140 7.8086 7.8086 9.4752 9.4752 k = 0.3125 0.3125 0.3125 ( 2848 PWs) bands (ev): -8.3202 -8.3202 -0.4162 -0.4162 -0.3173 -0.3173 -0.0809 -0.0809 0.2494 0.2494 0.2785 0.2785 0.7993 0.7993 1.5940 1.5940 1.9024 1.9024 4.6432 4.6432 7.5206 7.5206 7.7105 7.7105 9.4285 9.4285 k = 0.3203 0.3203 0.3203 ( 2842 PWs) bands (ev): -8.3091 -8.3091 -0.4224 -0.4224 -0.3255 -0.3255 -0.0964 -0.0964 0.2506 0.2506 0.2733 0.2733 0.8310 0.8310 1.6011 1.6011 1.9003 1.9003 4.6215 4.6215 7.4292 7.4292 7.6144 7.6144 9.3573 9.3573 k = 0.3281 0.3281 0.3281 ( 2845 PWs) bands (ev): -8.2983 -8.2983 -0.4287 -0.4287 -0.3346 -0.3346 -0.1128 -0.1128 0.2517 0.2517 0.2683 0.2683 0.8654 0.8654 1.6097 1.6097 1.8992 1.8992 4.6025 4.6025 7.3399 7.3399 7.5207 7.5207 9.2635 9.2635 k = 0.3359 0.3359 0.3359 ( 2851 PWs) bands (ev): -8.2878 -8.2878 -0.4350 -0.4350 -0.3443 -0.3443 -0.1302 -0.1302 0.2528 0.2528 0.2636 0.2636 0.9019 0.9019 1.6197 1.6197 1.8991 1.8991 4.5867 4.5867 7.2530 7.2530 7.4295 7.4295 9.1499 9.1499 k = 0.3438 0.3437 0.3437 ( 2851 PWs) bands (ev): -8.2776 -8.2776 -0.4414 -0.4414 -0.3545 -0.3545 -0.1485 -0.1485 0.2539 0.2539 0.2597 0.2597 0.9397 0.9397 1.6313 1.6313 1.9000 1.9000 4.5745 4.5745 7.1687 7.1687 7.3410 7.3410 9.0199 9.0199 k = 0.3516 0.3516 0.3516 ( 2854 PWs) bands (ev): -8.2678 -8.2678 -0.4477 -0.4477 -0.3652 -0.3652 -0.1676 -0.1676 0.2550 0.2550 0.2565 0.2565 0.9783 0.9783 1.6445 1.6445 1.9018 1.9018 4.5662 4.5662 7.0872 7.0872 7.2555 7.2555 8.8769 8.8769 k = 0.3594 0.3594 0.3594 ( 2860 PWs) bands (ev): -8.2582 -8.2582 -0.4541 -0.4541 -0.3761 -0.3761 -0.1873 -0.1873 0.2542 0.2542 0.2560 0.2560 1.0171 1.0171 1.6593 1.6593 1.9044 1.9044 4.5622 4.5622 7.0085 7.0085 7.1731 7.1731 8.7242 8.7242 k = 0.3672 0.3672 0.3672 ( 2848 PWs) bands (ev): -8.2491 -8.2491 -0.4603 -0.4603 -0.3872 -0.3872 -0.2073 -0.2073 0.2527 0.2527 0.2572 0.2572 1.0556 1.0556 1.6758 1.6758 1.9077 1.9077 4.5629 4.5629 6.9330 6.9330 7.0939 7.0939 8.5642 8.5642 k = 0.3750 0.3750 0.3750 ( 2854 PWs) bands (ev): -8.2403 -8.2403 -0.4664 -0.4664 -0.3985 -0.3985 -0.2275 -0.2275 0.2518 0.2518 0.2581 0.2581 1.0930 1.0930 1.6940 1.6940 1.9116 1.9116 4.5685 4.5685 6.8607 6.8607 7.0181 7.0181 8.3995 8.3995 k = 0.3828 0.3828 0.3828 ( 2863 PWs) bands (ev): -8.2320 -8.2320 -0.4723 -0.4723 -0.4097 -0.4097 -0.2476 -0.2476 0.2516 0.2516 0.2590 0.2590 1.1290 1.1290 1.7137 1.7137 1.9160 1.9160 4.5792 4.5792 6.7919 6.7919 6.9460 6.9460 8.2318 8.2318 k = 0.3906 0.3906 0.3906 ( 2854 PWs) bands (ev): -8.2240 -8.2240 -0.4781 -0.4781 -0.4208 -0.4208 -0.2673 -0.2673 0.2519 0.2519 0.2600 0.2600 1.1632 1.1632 1.7350 1.7350 1.9208 1.9208 4.5953 4.5953 6.7266 6.7266 6.8776 6.8776 8.0629 8.0629 k = 0.3984 0.3984 0.3984 ( 2860 PWs) bands (ev): -8.2166 -8.2166 -0.4836 -0.4836 -0.4319 -0.4319 -0.2865 -0.2865 0.2526 0.2526 0.2608 0.2608 1.1952 1.1952 1.7574 1.7574 1.9260 1.9260 4.6169 4.6169 6.6649 6.6649 6.8131 6.8131 7.8941 7.8941 k = 0.4062 0.4062 0.4062 ( 2860 PWs) bands (ev): -8.2096 -8.2096 -0.4889 -0.4889 -0.4427 -0.4427 -0.3048 -0.3048 0.2537 0.2537 0.2616 0.2616 1.2246 1.2246 1.7808 1.7808 1.9314 1.9314 4.6441 4.6441 6.6071 6.6071 6.7527 6.7527 7.7266 7.7266 k = 0.4141 0.4141 0.4141 ( 2878 PWs) bands (ev): -8.2031 -8.2031 -0.4938 -0.4938 -0.4533 -0.4533 -0.3221 -0.3221 0.2549 0.2549 0.2623 0.2623 1.2515 1.2515 1.8048 1.8048 1.9369 1.9369 4.6769 4.6769 6.5531 6.5531 6.6965 6.6965 7.5616 7.5616 k = 0.4219 0.4219 0.4219 ( 2878 PWs) bands (ev): -8.1970 -8.1970 -0.4985 -0.4985 -0.4635 -0.4635 -0.3381 -0.3381 0.2564 0.2564 0.2630 0.2630 1.2756 1.2756 1.8288 1.8288 1.9423 1.9423 4.7153 4.7153 6.5031 6.5031 6.6446 6.6446 7.4001 7.4001 k = 0.4297 0.4297 0.4297 ( 2878 PWs) bands (ev): -8.1915 -8.1915 -0.5028 -0.5028 -0.4732 -0.4732 -0.3528 -0.3528 0.2579 0.2579 0.2637 0.2637 1.2971 1.2971 1.8525 1.8525 1.9477 1.9477 4.7589 4.7589 6.4572 6.4572 6.5972 6.5972 7.2434 7.2434 k = 0.4375 0.4375 0.4375 ( 2860 PWs) bands (ev): -8.1866 -8.1866 -0.5066 -0.5066 -0.4823 -0.4823 -0.3659 -0.3659 0.2595 0.2595 0.2644 0.2644 1.3160 1.3160 1.8753 1.8753 1.9528 1.9528 4.8073 4.8073 6.4153 6.4153 6.5544 6.5544 7.0926 7.0926 k = 0.4453 0.4453 0.4453 ( 2860 PWs) bands (ev): -8.1822 -8.1822 -0.5102 -0.5102 -0.4908 -0.4908 -0.3775 -0.3775 0.2610 0.2610 0.2649 0.2649 1.3323 1.3323 1.8967 1.8967 1.9576 1.9576 4.8598 4.8598 6.3773 6.3773 6.5164 6.5164 6.9493 6.9493 k = 0.4531 0.4531 0.4531 ( 2851 PWs) bands (ev): -8.1783 -8.1783 -0.5132 -0.5132 -0.4985 -0.4985 -0.3875 -0.3875 0.2624 0.2624 0.2654 0.2654 1.3462 1.3462 1.9162 1.9162 1.9619 1.9619 4.9153 4.9153 6.3431 6.3431 6.4832 6.4832 6.8154 6.8154 k = 0.4609 0.4609 0.4609 ( 2851 PWs) bands (ev): -8.1750 -8.1750 -0.5159 -0.5159 -0.5054 -0.5054 -0.3960 -0.3960 0.2636 0.2636 0.2657 0.2657 1.3577 1.3577 1.9335 1.9335 1.9658 1.9658 4.9721 4.9721 6.3121 6.3121 6.4549 6.4549 6.6934 6.6934 k = 0.4688 0.4687 0.4687 ( 2857 PWs) bands (ev): -8.1723 -8.1723 -0.5181 -0.5181 -0.5112 -0.5112 -0.4029 -0.4029 0.2646 0.2646 0.2660 0.2660 1.3671 1.3671 1.9480 1.9480 1.9690 1.9690 5.0277 5.0277 6.2839 6.2839 6.4317 6.4317 6.5869 6.5869 k = 0.4766 0.4766 0.4766 ( 2866 PWs) bands (ev): -8.1702 -8.1702 -0.5198 -0.5198 -0.5159 -0.5159 -0.4082 -0.4082 0.2654 0.2654 0.2662 0.2662 1.3742 1.3742 1.9597 1.9597 1.9716 1.9716 5.0788 5.0788 6.2575 6.2575 6.4135 6.4135 6.5003 6.5003 k = 0.4844 0.4844 0.4844 ( 2872 PWs) bands (ev): -8.1687 -8.1687 -0.5211 -0.5211 -0.5193 -0.5193 -0.4120 -0.4120 0.2660 0.2660 0.2664 0.2664 1.3792 1.3792 1.9682 1.9682 1.9735 1.9735 5.1211 5.1211 6.2332 6.2332 6.4005 6.4005 6.4379 6.4379 k = 0.4922 0.4922 0.4922 ( 2872 PWs) bands (ev): -8.1678 -8.1678 -0.5218 -0.5218 -0.5214 -0.5214 -0.4142 -0.4142 0.2664 0.2664 0.2665 0.2665 1.3823 1.3823 1.9733 1.9733 1.9746 1.9746 5.1494 5.1494 6.2145 6.2145 6.3926 6.3926 6.4017 6.4017 k = 0.5000 0.5000 0.5000 ( 2872 PWs) bands (ev): -8.1675 -8.1675 -0.5221 -0.5221 -0.5221 -0.5221 -0.4150 -0.4150 0.2665 0.2665 0.2665 0.2665 1.3833 1.3833 1.9750 1.9750 1.9750 1.9750 5.1594 5.1594 6.2072 6.2072 6.3900 6.3900 6.3900 6.3900 k = 0.5000 0.5000 0.5000 ( 2872 PWs) bands (ev): -8.1675 -8.1675 -0.5221 -0.5221 -0.5221 -0.5221 -0.4150 -0.4150 0.2665 0.2665 0.2665 0.2665 1.3833 1.3833 1.9750 1.9750 1.9750 1.9750 5.1594 5.1594 6.2072 6.2072 6.3900 6.3900 6.3900 6.3900 k = 0.4904 0.5000 0.4904 ( 2872 PWs) bands (ev): -8.1678 -8.1678 -0.5218 -0.5218 -0.5214 -0.5214 -0.4142 -0.4142 0.2663 0.2663 0.2665 0.2665 1.3823 1.3823 1.9731 1.9731 1.9748 1.9748 5.1493 5.1493 6.2146 6.2146 6.3929 6.3929 6.4015 6.4015 k = 0.4808 0.5000 0.4808 ( 2872 PWs) bands (ev): -8.1688 -8.1688 -0.5210 -0.5210 -0.5193 -0.5193 -0.4119 -0.4119 0.2657 0.2657 0.2666 0.2666 1.3792 1.3792 1.9675 1.9675 1.9741 1.9741 5.1206 5.1206 6.2339 6.2339 6.4018 6.4018 6.4369 6.4369 k = 0.4712 0.5000 0.4712 ( 2864 PWs) bands (ev): -8.1703 -8.1703 -0.5196 -0.5196 -0.5160 -0.5160 -0.4081 -0.4081 0.2649 0.2649 0.2668 0.2668 1.3741 1.3741 1.9582 1.9582 1.9729 1.9729 5.0775 5.0775 6.2595 6.2595 6.4168 6.4168 6.4973 6.4973 k = 0.4615 0.5000 0.4615 ( 2860 PWs) bands (ev): -8.1724 -8.1724 -0.5177 -0.5177 -0.5114 -0.5114 -0.4028 -0.4028 0.2636 0.2636 0.2670 0.2670 1.3668 1.3668 1.9453 1.9453 1.9716 1.9716 5.0249 5.0249 6.2875 6.2875 6.4384 6.4384 6.5810 6.5810 k = 0.4519 0.5000 0.4519 ( 2852 PWs) bands (ev): -8.1751 -8.1751 -0.5153 -0.5153 -0.5057 -0.5057 -0.3958 -0.3958 0.2621 0.2621 0.2672 0.2672 1.3574 1.3574 1.9289 1.9289 1.9701 1.9701 4.9671 4.9671 6.3167 6.3167 6.4672 6.4672 6.6841 6.6841 k = 0.4423 0.5000 0.4423 ( 2848 PWs) bands (ev): -8.1784 -8.1784 -0.5125 -0.5125 -0.4989 -0.4989 -0.3873 -0.3873 0.2601 0.2601 0.2676 0.2676 1.3457 1.3457 1.9093 1.9093 1.9688 1.9688 4.9075 4.9075 6.3472 6.3472 6.5033 6.5033 6.8025 6.8025 k = 0.4327 0.5000 0.4327 ( 2856 PWs) bands (ev): -8.1822 -8.1822 -0.5091 -0.5091 -0.4913 -0.4913 -0.3772 -0.3772 0.2578 0.2578 0.2680 0.2680 1.3317 1.3317 1.8866 1.8866 1.9678 1.9678 4.8484 4.8484 6.3792 6.3792 6.5470 6.5470 6.9329 6.9329 k = 0.4231 0.5000 0.4231 ( 2856 PWs) bands (ev): -8.1866 -8.1866 -0.5054 -0.5054 -0.4828 -0.4828 -0.3656 -0.3656 0.2554 0.2554 0.2684 0.2684 1.3153 1.3153 1.8611 1.8611 1.9674 1.9674 4.7916 4.7916 6.4130 6.4130 6.5980 6.5980 7.0729 7.0729 k = 0.4135 0.5000 0.4135 ( 2868 PWs) bands (ev): -8.1915 -8.1915 -0.5013 -0.5013 -0.4738 -0.4738 -0.3524 -0.3524 0.2526 0.2526 0.2690 0.2690 1.2965 1.2965 1.8332 1.8332 1.9678 1.9678 4.7383 4.7383 6.4488 6.4488 6.6558 6.6558 7.2210 7.2210 k = 0.4038 0.5000 0.4038 ( 2870 PWs) bands (ev): -8.1970 -8.1970 -0.4968 -0.4968 -0.4641 -0.4641 -0.3377 -0.3377 0.2496 0.2496 0.2697 0.2697 1.2753 1.2753 1.8031 1.8031 1.9692 1.9692 4.6893 4.6893 6.4869 6.4869 6.7197 6.7197 7.3758 7.3758 k = 0.3942 0.5000 0.3942 ( 2866 PWs) bands (ev): -8.2029 -8.2029 -0.4919 -0.4919 -0.4539 -0.4539 -0.3217 -0.3217 0.2466 0.2466 0.2706 0.2706 1.2517 1.2517 1.7713 1.7713 1.9718 1.9718 4.6451 4.6451 6.5276 6.5276 6.7892 6.7892 7.5364 7.5364 k = 0.3846 0.5000 0.3846 ( 2858 PWs) bands (ev): -8.2092 -8.2092 -0.4868 -0.4868 -0.4434 -0.4434 -0.3045 -0.3045 0.2435 0.2435 0.2716 0.2716 1.2259 1.2259 1.7383 1.7383 1.9757 1.9757 4.6061 4.6061 6.5710 6.5710 6.8633 6.8633 7.7021 7.7021 k = 0.3750 0.5000 0.3750 ( 2870 PWs) bands (ev): -8.2161 -8.2161 -0.4815 -0.4815 -0.4327 -0.4327 -0.2864 -0.2864 0.2403 0.2403 0.2728 0.2728 1.1978 1.1978 1.7045 1.7045 1.9810 1.9810 4.5725 4.5725 6.6172 6.6172 6.9413 6.9413 7.8722 7.8722 k = 0.3654 0.5000 0.3654 ( 2858 PWs) bands (ev): -8.2233 -8.2233 -0.4759 -0.4759 -0.4218 -0.4218 -0.2676 -0.2676 0.2373 0.2373 0.2742 0.2742 1.1676 1.1676 1.6706 1.6706 1.9878 1.9878 4.5444 4.5444 6.6663 6.6663 7.0225 7.0225 8.0462 8.0462 k = 0.3558 0.5000 0.3558 ( 2854 PWs) bands (ev): -8.2308 -8.2308 -0.4702 -0.4702 -0.4107 -0.4107 -0.2483 -0.2483 0.2343 0.2343 0.2758 0.2758 1.1356 1.1356 1.6370 1.6370 1.9961 1.9961 4.5218 4.5218 6.7183 6.7183 7.1059 7.1059 8.2235 8.2235 k = 0.3462 0.5000 0.3462 ( 2854 PWs) bands (ev): -8.2387 -8.2387 -0.4644 -0.4644 -0.3996 -0.3996 -0.2290 -0.2290 0.2315 0.2315 0.2777 0.2777 1.1018 1.1018 1.6044 1.6044 2.0060 2.0060 4.5046 4.5046 6.7732 6.7732 7.1907 7.1907 8.4037 8.4037 k = 0.3365 0.5000 0.3365 ( 2852 PWs) bands (ev): -8.2470 -8.2470 -0.4585 -0.4585 -0.3886 -0.3886 -0.2100 -0.2100 0.2288 0.2288 0.2799 0.2799 1.0665 1.0665 1.5733 1.5733 2.0174 2.0174 4.4927 4.4927 6.8311 6.8311 7.2758 7.2758 8.5862 8.5862 k = 0.3269 0.5000 0.3269 ( 2852 PWs) bands (ev): -8.2555 -8.2555 -0.4526 -0.4526 -0.3777 -0.3777 -0.1917 -0.1917 0.2264 0.2264 0.2823 0.2823 1.0300 1.0300 1.5444 1.5444 2.0305 2.0305 4.4861 4.4861 6.8917 6.8917 7.3600 7.3600 8.7703 8.7703 k = 0.3173 0.5000 0.3173 ( 2852 PWs) bands (ev): -8.2642 -8.2642 -0.4468 -0.4468 -0.3669 -0.3669 -0.1745 -0.1745 0.2243 0.2243 0.2851 0.2851 0.9925 0.9925 1.5182 1.5182 2.0450 2.0450 4.4845 4.4845 6.9552 6.9552 7.4423 7.4423 8.9556 8.9556 k = 0.3077 0.5000 0.3077 ( 2852 PWs) bands (ev): -8.2732 -8.2732 -0.4410 -0.4410 -0.3565 -0.3565 -0.1589 -0.1589 0.2224 0.2224 0.2881 0.2881 0.9546 0.9546 1.4953 1.4953 2.0611 2.0611 4.4878 4.4878 7.0215 7.0215 7.5213 7.5213 9.1413 9.1413 k = 0.2981 0.5000 0.2981 ( 2852 PWs) bands (ev): -8.2823 -8.2823 -0.4354 -0.4354 -0.3464 -0.3464 -0.1451 -0.1451 0.2209 0.2209 0.2912 0.2912 0.9165 0.9165 1.4761 1.4761 2.0787 2.0787 4.4957 4.4957 7.0904 7.0904 7.5956 7.5956 9.3264 9.3264 k = 0.2885 0.5000 0.2885 ( 2846 PWs) bands (ev): -8.2916 -8.2916 -0.4299 -0.4299 -0.3367 -0.3367 -0.1334 -0.1334 0.2196 0.2196 0.2944 0.2944 0.8787 0.8787 1.4612 1.4612 2.0977 2.0977 4.5082 4.5082 7.1619 7.1619 7.6635 7.6635 9.5098 9.5098 k = 0.2788 0.5000 0.2788 ( 2846 PWs) bands (ev): -8.3010 -8.3010 -0.4246 -0.4246 -0.3276 -0.3276 -0.1243 -0.1243 0.2186 0.2186 0.2974 0.2974 0.8417 0.8417 1.4509 1.4509 2.1182 2.1182 4.5250 4.5250 7.2358 7.2358 7.7236 7.7236 9.6903 9.6903 k = 0.2692 0.5000 0.2692 ( 2846 PWs) bands (ev): -8.3104 -8.3104 -0.4197 -0.4197 -0.3191 -0.3191 -0.1178 -0.1178 0.2177 0.2177 0.3000 0.3000 0.8058 0.8058 1.4456 1.4456 2.1401 2.1401 4.5459 4.5459 7.3121 7.3121 7.7743 7.7743 9.8660 9.8660 k = 0.2596 0.5000 0.2596 ( 2850 PWs) bands (ev): -8.3199 -8.3199 -0.4150 -0.4150 -0.3114 -0.3114 -0.1139 -0.1139 0.2170 0.2170 0.3020 0.3020 0.7717 0.7717 1.4454 1.4454 2.1633 2.1633 4.5708 4.5708 7.3904 7.3904 7.8141 7.8141 10.0346 10.0346 k = 0.2500 0.5000 0.2500 ( 2834 PWs) bands (ev): -8.3294 -8.3294 -0.4106 -0.4106 -0.3044 -0.3044 -0.1128 -0.1128 0.2163 0.2163 0.3032 0.3032 0.7397 0.7397 1.4507 1.4507 2.1878 2.1878 4.5995 4.5995 7.4705 7.4705 7.8419 7.8419 10.1935 10.1935 k = 0.2404 0.5000 0.2404 ( 2844 PWs) bands (ev): -8.3389 -8.3389 -0.4068 -0.4068 -0.2984 -0.2984 -0.1142 -0.1142 0.2154 0.2154 0.3033 0.3033 0.7102 0.7102 1.4614 1.4614 2.2135 2.2135 4.6317 4.6317 7.5517 7.5517 7.8572 7.8572 10.3391 10.3391 k = 0.2308 0.5000 0.2308 ( 2860 PWs) bands (ev): -8.3483 -8.3483 -0.4034 -0.4034 -0.2934 -0.2934 -0.1182 -0.1182 0.2143 0.2143 0.3023 0.3023 0.6833 0.6833 1.4774 1.4774 2.2405 2.2405 4.6673 4.6673 7.6324 7.6324 7.8610 7.8610 10.4673 10.4673 k = 0.2212 0.5000 0.2212 ( 2856 PWs) bands (ev): -8.3575 -8.3575 -0.4005 -0.4005 -0.2894 -0.2894 -0.1244 -0.1244 0.2130 0.2130 0.3004 0.3004 0.6592 0.6592 1.4986 1.4986 2.2687 2.2687 4.7061 4.7061 7.7064 7.7064 7.8591 7.8591 10.5736 10.5736 k = 0.2115 0.5000 0.2115 ( 2860 PWs) bands (ev): -8.3667 -8.3667 -0.3983 -0.3983 -0.2866 -0.2866 -0.1326 -0.1326 0.2113 0.2113 0.2977 0.2977 0.6381 0.6381 1.5246 1.5246 2.2979 2.2979 4.7479 4.7479 7.7486 7.7486 7.8769 7.8769 10.6538 10.6538 k = 0.2019 0.5000 0.2019 ( 2850 PWs) bands (ev): -8.3756 -8.3756 -0.3967 -0.3967 -0.2848 -0.2848 -0.1424 -0.1424 0.2093 0.2093 0.2945 0.2945 0.6196 0.6196 1.5550 1.5550 2.3283 2.3283 4.7924 4.7924 7.7337 7.7337 7.9404 7.9404 10.7049 10.7049 k = 0.1923 0.5000 0.1923 ( 2854 PWs) bands (ev): -8.3844 -8.3844 -0.3959 -0.3959 -0.2843 -0.2843 -0.1535 -0.1535 0.2068 0.2068 0.2912 0.2912 0.6036 0.6036 1.5894 1.5894 2.3597 2.3597 4.8395 4.8395 7.6881 7.6881 8.0242 8.0242 10.7260 10.7260 k = 0.1827 0.5000 0.1827 ( 2848 PWs) bands (ev): -8.3930 -8.3930 -0.3961 -0.3961 -0.2850 -0.2850 -0.1652 -0.1652 0.2039 0.2039 0.2880 0.2880 0.5900 0.5900 1.6272 1.6272 2.3921 2.3921 4.8889 4.8889 7.6270 7.6270 8.1144 8.1144 10.7186 10.7186 k = 0.1731 0.5000 0.1731 ( 2856 PWs) bands (ev): -8.4013 -8.4013 -0.3974 -0.3974 -0.2869 -0.2869 -0.1772 -0.1772 0.2006 0.2006 0.2851 0.2851 0.5783 0.5783 1.6678 1.6678 2.4254 2.4254 4.9403 4.9403 7.5554 7.5554 8.2074 8.2074 10.6865 10.6865 k = 0.1635 0.5000 0.1635 ( 2856 PWs) bands (ev): -8.4093 -8.4093 -0.4001 -0.4001 -0.2899 -0.2899 -0.1889 -0.1889 0.1971 0.1971 0.2828 0.2828 0.5683 0.5683 1.7106 1.7106 2.4596 2.4596 4.9935 4.9935 7.4759 7.4759 8.3020 8.3020 10.6343 10.6343 k = 0.1538 0.5000 0.1538 ( 2856 PWs) bands (ev): -8.4170 -8.4170 -0.4043 -0.4043 -0.2938 -0.2938 -0.1999 -0.1999 0.1934 0.1934 0.2810 0.2810 0.5598 0.5598 1.7549 1.7549 2.4946 2.4946 5.0481 5.0481 7.3905 7.3905 8.3974 8.3974 10.5667 10.5667 k = 0.1442 0.5000 0.1442 ( 2854 PWs) bands (ev): -8.4243 -8.4243 -0.4101 -0.4101 -0.2982 -0.2982 -0.2098 -0.2098 0.1897 0.1897 0.2797 0.2797 0.5527 0.5527 1.8001 1.8001 2.5303 2.5303 5.1038 5.1038 7.3010 7.3010 8.4933 8.4933 10.4882 10.4882 k = 0.1346 0.5000 0.1346 ( 2846 PWs) bands (ev): -8.4313 -8.4313 -0.4177 -0.4177 -0.3027 -0.3027 -0.2186 -0.2186 0.1861 0.1861 0.2790 0.2790 0.5466 0.5466 1.8455 1.8455 2.5666 2.5666 5.1602 5.1602 7.2090 7.2090 8.5891 8.5891 10.4024 10.4024 k = 0.1250 0.5000 0.1250 ( 2852 PWs) bands (ev): -8.4380 -8.4380 -0.4269 -0.4269 -0.3071 -0.3071 -0.2263 -0.2263 0.1826 0.1826 0.2785 0.2785 0.5415 0.5415 1.8905 1.8905 2.6033 2.6033 5.2169 5.2169 7.1158 7.1158 8.6842 8.6842 10.3121 10.3121 k = 0.1154 0.5000 0.1154 ( 2840 PWs) bands (ev): -8.4442 -8.4442 -0.4375 -0.4375 -0.3109 -0.3109 -0.2331 -0.2331 0.1793 0.1793 0.2785 0.2785 0.5372 0.5372 1.9346 1.9346 2.6403 2.6403 5.2734 5.2734 7.0229 7.0229 8.7782 8.7782 10.2199 10.2199 k = 0.1058 0.5000 0.1058 ( 2844 PWs) bands (ev): -8.4500 -8.4500 -0.4491 -0.4491 -0.3143 -0.3143 -0.2390 -0.2390 0.1762 0.1762 0.2787 0.2787 0.5336 0.5336 1.9770 1.9770 2.6774 2.6774 5.3292 5.3292 6.9315 6.9315 8.8702 8.8702 10.1278 10.1278 k = 0.0962 0.5000 0.0962 ( 2844 PWs) bands (ev): -8.4553 -8.4553 -0.4612 -0.4612 -0.3171 -0.3171 -0.2442 -0.2442 0.1734 0.1734 0.2791 0.2791 0.5306 0.5306 2.0173 2.0173 2.7141 2.7141 5.3837 5.3837 6.8428 6.8428 8.9595 8.9595 10.0377 10.0377 k = 0.0865 0.5000 0.0865 ( 2844 PWs) bands (ev): -8.4602 -8.4602 -0.4733 -0.4733 -0.3193 -0.3193 -0.2488 -0.2488 0.1708 0.1708 0.2795 0.2795 0.5282 0.5282 2.0549 2.0549 2.7501 2.7501 5.4364 5.4364 6.7579 6.7579 9.0452 9.0452 9.9514 9.9514 k = 0.0769 0.5000 0.0769 ( 2844 PWs) bands (ev): -8.4647 -8.4647 -0.4850 -0.4850 -0.3212 -0.3212 -0.2529 -0.2529 0.1685 0.1685 0.2801 0.2801 0.5262 0.5262 2.0895 2.0895 2.7849 2.7849 5.4865 5.4865 6.6780 6.6780 9.1262 9.1262 9.8703 9.8703 k = 0.0673 0.5000 0.0673 ( 2844 PWs) bands (ev): -8.4686 -8.4686 -0.4960 -0.4960 -0.3227 -0.3227 -0.2565 -0.2565 0.1665 0.1665 0.2806 0.2806 0.5246 0.5246 2.1208 2.1208 2.8179 2.8179 5.5333 5.5333 6.6040 6.6040 9.2011 9.2011 9.7964 9.7964 k = 0.0577 0.5000 0.0577 ( 2852 PWs) bands (ev): -8.4720 -8.4720 -0.5061 -0.5061 -0.3239 -0.3239 -0.2596 -0.2596 0.1647 0.1647 0.2812 0.2812 0.5233 0.5233 2.1483 2.1483 2.8485 2.8485 5.5762 5.5762 6.5371 6.5371 9.2681 9.2681 9.7312 9.7312 k = 0.0481 0.5000 0.0481 ( 2852 PWs) bands (ev): -8.4750 -8.4750 -0.5149 -0.5149 -0.3249 -0.3249 -0.2622 -0.2622 0.1632 0.1632 0.2817 0.2817 0.5223 0.5223 2.1719 2.1719 2.8760 2.8760 5.6143 5.6143 6.4783 6.4783 9.3250 9.3250 9.6768 9.6768 k = 0.0385 0.5000 0.0385 ( 2850 PWs) bands (ev): -8.4774 -8.4774 -0.5223 -0.5223 -0.3257 -0.3257 -0.2643 -0.2643 0.1620 0.1620 0.2821 0.2821 0.5216 0.5216 2.1914 2.1914 2.8997 2.8997 5.6470 5.6470 6.4285 6.4285 9.3692 9.3692 9.6357 9.6357 k = 0.0288 0.5000 0.0288 ( 2850 PWs) bands (ev): -8.4792 -8.4792 -0.5282 -0.5282 -0.3263 -0.3263 -0.2660 -0.2660 0.1611 0.1611 0.2825 0.2825 0.5211 0.5211 2.2067 2.2067 2.9189 2.9189 5.6733 5.6733 6.3886 6.3886 9.3980 9.3980 9.6099 9.6099 k = 0.0192 0.5000 0.0192 ( 2854 PWs) bands (ev): -8.4806 -8.4806 -0.5325 -0.5325 -0.3267 -0.3267 -0.2672 -0.2672 0.1604 0.1604 0.2828 0.2828 0.5206 0.5206 2.2176 2.2176 2.9331 2.9331 5.6928 5.6928 6.3594 6.3594 9.4118 9.4118 9.5989 9.5989 k = 0.0096 0.5000 0.0096 ( 2854 PWs) bands (ev): -8.4814 -8.4814 -0.5351 -0.5351 -0.3269 -0.3269 -0.2679 -0.2679 0.1600 0.1600 0.2829 0.2829 0.5204 0.5204 2.2242 2.2242 2.9418 2.9418 5.7047 5.7047 6.3416 6.3416 9.4157 9.4157 9.5968 9.5968 k = 0.0000 0.5000-0.0000 ( 2874 PWs) bands (ev): -8.4817 -8.4817 -0.5360 -0.5360 -0.3271 -0.3271 -0.2682 -0.2682 0.1598 0.1598 0.2829 0.2829 0.5203 0.5203 2.2264 2.2264 2.9448 2.9448 5.7087 5.7087 6.3356 6.3356 9.4161 9.4161 9.5969 9.5969 k = 0.5000 0.5000-0.0000 ( 2832 PWs) bands (ev): -8.3268 -8.3268 -0.3067 -0.3067 -0.2401 -0.2401 0.2328 0.2328 0.2700 0.2700 0.3245 0.3245 0.3667 0.3667 0.8857 0.8857 2.6260 2.6260 3.6359 3.6359 9.1048 9.1048 9.1933 9.1933 10.1674 10.1674 k = 0.5000 0.5000 0.0135 ( 2832 PWs) bands (ev): -8.3265 -8.3265 -0.3070 -0.3070 -0.2406 -0.2406 0.2322 0.2322 0.2555 0.2555 0.3379 0.3379 0.3684 0.3684 0.8881 0.8881 2.6239 2.6239 3.6372 3.6372 9.0961 9.0961 9.1838 9.1838 10.1740 10.1740 k = 0.5000 0.5000 0.0270 ( 2832 PWs) bands (ev): -8.3257 -8.3257 -0.3081 -0.3081 -0.2422 -0.2422 0.2288 0.2288 0.2304 0.2304 0.3540 0.3540 0.3809 0.3809 0.8949 0.8949 2.6177 2.6177 3.6411 3.6411 9.0705 9.0705 9.1557 9.1557 10.1939 10.1939 k = 0.5000 0.5000 0.0405 ( 2840 PWs) bands (ev): -8.3243 -8.3243 -0.3098 -0.3098 -0.2447 -0.2447 0.2001 0.2001 0.2275 0.2275 0.3572 0.3572 0.4095 0.4095 0.9062 0.9062 2.6076 2.6076 3.6475 3.6475 9.0290 9.0290 9.1102 9.1102 10.2267 10.2267 k = 0.5000 0.5000 0.0541 ( 2828 PWs) bands (ev): -8.3224 -8.3224 -0.3122 -0.3122 -0.2483 -0.2483 0.1714 0.1714 0.2239 0.2239 0.3568 0.3568 0.4431 0.4431 0.9216 0.9216 2.5936 2.5936 3.6565 3.6565 8.9731 8.9731 9.0490 9.0490 10.2723 10.2723 k = 0.5000 0.5000 0.0676 ( 2824 PWs) bands (ev): -8.3200 -8.3200 -0.3153 -0.3153 -0.2528 -0.2528 0.1431 0.1431 0.2197 0.2197 0.3553 0.3553 0.4786 0.4786 0.9410 0.9410 2.5760 2.5760 3.6681 3.6681 8.9045 8.9045 8.9741 8.9741 10.3304 10.3304 k = 0.5000 0.5000 0.0811 ( 2832 PWs) bands (ev): -8.3171 -8.3171 -0.3192 -0.3192 -0.2582 -0.2582 0.1154 0.1154 0.2151 0.2151 0.3532 0.3532 0.5151 0.5151 0.9638 0.9638 2.5552 2.5552 3.6823 3.6823 8.8252 8.8252 8.8879 8.8879 10.4006 10.4006 k = 0.5000 0.5000 0.0946 ( 2832 PWs) bands (ev): -8.3137 -8.3137 -0.3238 -0.3238 -0.2646 -0.2646 0.0884 0.0884 0.2106 0.2106 0.3506 0.3506 0.5525 0.5525 0.9900 0.9900 2.5314 2.5314 3.6992 3.6992 8.7369 8.7369 8.7922 8.7922 10.4826 10.4826 k = 0.5000 0.5000 0.1081 ( 2844 PWs) bands (ev): -8.3098 -8.3098 -0.3291 -0.3291 -0.2719 -0.2719 0.0621 0.0621 0.2063 0.2063 0.3477 0.3477 0.5906 0.5906 1.0189 1.0189 2.5051 2.5051 3.7187 3.7187 8.6415 8.6415 8.6891 8.6891 10.4968 10.4968 k = 0.5000 0.5000 0.1216 ( 2852 PWs) bands (ev): -8.3055 -8.3055 -0.3351 -0.3351 -0.2799 -0.2799 0.0364 0.0364 0.2024 0.2024 0.3444 0.3444 0.6292 0.6292 1.0505 1.0505 2.4766 2.4766 3.7408 3.7408 8.5405 8.5405 8.5803 8.5803 10.3124 10.3124 k = 0.5000 0.5000 0.1351 ( 2844 PWs) bands (ev): -8.3008 -8.3008 -0.3417 -0.3417 -0.2887 -0.2887 0.0115 0.0115 0.1992 0.1992 0.3408 0.3408 0.6684 0.6684 1.0844 1.0844 2.4464 2.4464 3.7656 3.7656 8.4352 8.4352 8.4671 8.4671 10.1263 10.1263 k = 0.5000 0.5000 0.1486 ( 2844 PWs) bands (ev): -8.2957 -8.2957 -0.3490 -0.3490 -0.2982 -0.2982 -0.0129 -0.0129 0.1967 0.1967 0.3371 0.3371 0.7079 0.7079 1.1203 1.1203 2.4149 2.4149 3.7932 3.7932 8.3269 8.3269 8.3509 8.3509 9.9397 9.9397 k = 0.5000 0.5000 0.1622 ( 2868 PWs) bands (ev): -8.2903 -8.2903 -0.3569 -0.3569 -0.3083 -0.3083 -0.0369 -0.0369 0.1950 0.1950 0.3331 0.3331 0.7476 0.7476 1.1579 1.1579 2.3825 2.3825 3.8234 3.8234 8.2166 8.2166 8.2326 8.2326 9.7534 9.7534 k = 0.5000 0.5000 0.1757 ( 2868 PWs) bands (ev): -8.2845 -8.2845 -0.3653 -0.3653 -0.3189 -0.3189 -0.0603 -0.0603 0.1942 0.1942 0.3290 0.3290 0.7875 0.7875 1.1970 1.1970 2.3496 2.3496 3.8565 3.8565 8.1052 8.1052 8.1134 8.1134 9.5679 9.5679 k = 0.5000 0.5000 0.1892 ( 2860 PWs) bands (ev): -8.2785 -8.2785 -0.3740 -0.3740 -0.3298 -0.3298 -0.0833 -0.0833 0.1942 0.1942 0.3248 0.3248 0.8275 0.8275 1.2375 1.2375 2.3166 2.3166 3.8922 3.8922 7.9934 7.9934 7.9938 7.9938 9.3839 9.3839 k = 0.5000 0.5000 0.2027 ( 2844 PWs) bands (ev): -8.2722 -8.2722 -0.3830 -0.3830 -0.3410 -0.3410 -0.1059 -0.1059 0.1950 0.1950 0.3207 0.3207 0.8674 0.8674 1.2790 1.2790 2.2839 2.2839 3.9308 3.9308 7.8746 7.8746 7.8820 7.8820 9.2016 9.2016 k = 0.5000 0.5000 0.2162 ( 2844 PWs) bands (ev): -8.2658 -8.2658 -0.3923 -0.3923 -0.3525 -0.3525 -0.1281 -0.1281 0.1967 0.1967 0.3165 0.3165 0.9069 0.9069 1.3214 1.3214 2.2518 2.2518 3.9722 3.9722 7.7564 7.7564 7.7715 7.7715 9.0214 9.0214 k = 0.5000 0.5000 0.2297 ( 2852 PWs) bands (ev): -8.2592 -8.2592 -0.4018 -0.4018 -0.3641 -0.3641 -0.1501 -0.1501 0.1990 0.1990 0.3123 0.3123 0.9461 0.9461 1.3644 1.3644 2.2206 2.2206 4.0164 4.0164 7.6398 7.6398 7.6626 7.6626 8.8436 8.8436 k = 0.5000 0.5000 0.2432 ( 2856 PWs) bands (ev): -8.2525 -8.2525 -0.4114 -0.4114 -0.3758 -0.3758 -0.1717 -0.1717 0.2018 0.2018 0.3081 0.3081 0.9847 0.9847 1.4078 1.4078 2.1907 2.1907 4.0634 4.0634 7.5252 7.5252 7.5556 7.5556 8.6684 8.6684 k = 0.5000 0.5000 0.2568 ( 2856 PWs) bands (ev): -8.2457 -8.2457 -0.4209 -0.4209 -0.3874 -0.3874 -0.1929 -0.1929 0.2053 0.2053 0.3041 0.3041 1.0225 1.0225 1.4515 1.4515 2.1622 2.1622 4.1131 4.1131 7.4131 7.4131 7.4511 7.4511 8.4960 8.4960 k = 0.5000 0.5000 0.2703 ( 2852 PWs) bands (ev): -8.2390 -8.2390 -0.4303 -0.4303 -0.3989 -0.3989 -0.2138 -0.2138 0.2093 0.2093 0.3002 0.3002 1.0594 1.0594 1.4952 1.4952 2.1355 2.1355 4.1657 4.1657 7.3038 7.3038 7.3494 7.3494 8.3267 8.3267 k = 0.5000 0.5000 0.2838 ( 2860 PWs) bands (ev): -8.2322 -8.2322 -0.4396 -0.4396 -0.4102 -0.4102 -0.2341 -0.2341 0.2135 0.2135 0.2965 0.2965 1.0950 1.0950 1.5386 1.5386 2.1106 2.1106 4.2210 4.2210 7.1978 7.1978 7.2510 7.2510 8.1606 8.1606 k = 0.5000 0.5000 0.2973 ( 2852 PWs) bands (ev): -8.2256 -8.2256 -0.4486 -0.4486 -0.4213 -0.4213 -0.2539 -0.2539 0.2182 0.2182 0.2929 0.2929 1.1293 1.1293 1.5815 1.5815 2.0878 2.0878 4.2790 4.2790 7.0955 7.0955 7.1563 7.1563 7.9979 7.9979 k = 0.5000 0.5000 0.3108 ( 2868 PWs) bands (ev): -8.2192 -8.2192 -0.4573 -0.4573 -0.4321 -0.4321 -0.2730 -0.2730 0.2228 0.2228 0.2895 0.2895 1.1620 1.1620 1.6236 1.6236 2.0671 2.0671 4.3397 4.3397 6.9972 6.9972 7.0655 7.0655 7.8390 7.8390 k = 0.5000 0.5000 0.3243 ( 2868 PWs) bands (ev): -8.2129 -8.2129 -0.4656 -0.4656 -0.4426 -0.4426 -0.2913 -0.2913 0.2276 0.2276 0.2864 0.2864 1.1929 1.1929 1.6648 1.6648 2.0487 2.0487 4.4028 4.4028 6.9033 6.9033 6.9791 6.9791 7.6839 7.6839 k = 0.5000 0.5000 0.3378 ( 2876 PWs) bands (ev): -8.2068 -8.2068 -0.4735 -0.4735 -0.4526 -0.4526 -0.3087 -0.3087 0.2323 0.2323 0.2834 0.2834 1.2218 1.2218 1.7047 1.7047 2.0326 2.0326 4.4682 4.4682 6.8141 6.8141 6.8973 6.8973 7.5331 7.5331 k = 0.5000 0.5000 0.3514 ( 2876 PWs) bands (ev): -8.2011 -8.2011 -0.4809 -0.4809 -0.4623 -0.4623 -0.3251 -0.3251 0.2370 0.2370 0.2807 0.2807 1.2486 1.2486 1.7429 1.7429 2.0189 2.0189 4.5358 4.5358 6.7300 6.7300 6.8206 6.8206 7.3869 7.3869 k = 0.5000 0.5000 0.3649 ( 2884 PWs) bands (ev): -8.1957 -8.1957 -0.4878 -0.4878 -0.4715 -0.4715 -0.3403 -0.3403 0.2415 0.2415 0.2782 0.2782 1.2729 1.2729 1.7793 1.7793 2.0074 2.0074 4.6052 4.6052 6.6512 6.6512 6.7492 6.7492 7.2457 7.2457 k = 0.5000 0.5000 0.3784 ( 2876 PWs) bands (ev): -8.1906 -8.1906 -0.4941 -0.4941 -0.4801 -0.4801 -0.3543 -0.3543 0.2458 0.2458 0.2760 0.2760 1.2949 1.2949 1.8135 1.8135 1.9981 1.9981 4.6759 4.6759 6.5781 6.5781 6.6835 6.6835 7.1102 7.1102 k = 0.5000 0.5000 0.3919 ( 2868 PWs) bands (ev): -8.1860 -8.1860 -0.4998 -0.4998 -0.4881 -0.4881 -0.3669 -0.3669 0.2498 0.2498 0.2740 0.2740 1.3143 1.3143 1.8452 1.8452 1.9908 1.9908 4.7476 4.7476 6.5109 6.5109 6.6238 6.6238 6.9810 6.9810 k = 0.5000 0.5000 0.4054 ( 2860 PWs) bands (ev): -8.1818 -8.1818 -0.5049 -0.5049 -0.4955 -0.4955 -0.3781 -0.3781 0.2536 0.2536 0.2723 0.2723 1.3312 1.3312 1.8741 1.8741 1.9852 1.9852 4.8192 4.8192 6.4498 6.4498 6.5703 6.5703 6.8592 6.8592 k = 0.5000 0.5000 0.4189 ( 2852 PWs) bands (ev): -8.1781 -8.1781 -0.5093 -0.5093 -0.5021 -0.5021 -0.3879 -0.3879 0.2570 0.2570 0.2708 0.2708 1.3455 1.3455 1.8999 1.8999 1.9813 1.9813 4.8898 4.8898 6.3948 6.3948 6.5233 6.5233 6.7463 6.7463 k = 0.5000 0.5000 0.4324 ( 2852 PWs) bands (ev): -8.1749 -8.1749 -0.5132 -0.5132 -0.5080 -0.5080 -0.3962 -0.3962 0.2599 0.2599 0.2695 0.2695 1.3574 1.3574 1.9222 1.9222 1.9786 1.9786 4.9578 4.9578 6.3458 6.3458 6.4831 6.4831 6.6443 6.6443 k = 0.5000 0.5000 0.4459 ( 2860 PWs) bands (ev): -8.1723 -8.1723 -0.5163 -0.5163 -0.5129 -0.5129 -0.4030 -0.4030 0.2622 0.2622 0.2684 0.2684 1.3669 1.3669 1.9409 1.9409 1.9769 1.9769 5.0210 5.0210 6.3026 6.3026 6.4498 6.4498 6.5558 6.5558 k = 0.5000 0.5000 0.4595 ( 2860 PWs) bands (ev): -8.1702 -8.1702 -0.5188 -0.5188 -0.5168 -0.5168 -0.4082 -0.4082 0.2641 0.2641 0.2676 0.2676 1.3742 1.3742 1.9557 1.9557 1.9759 1.9759 5.0765 5.0765 6.2654 6.2654 6.4238 6.4238 6.4840 6.4840 k = 0.5000 0.5000 0.4730 ( 2872 PWs) bands (ev): -8.1687 -8.1687 -0.5206 -0.5206 -0.5197 -0.5197 -0.4120 -0.4120 0.2654 0.2654 0.2670 0.2670 1.3792 1.3792 1.9664 1.9664 1.9753 1.9753 5.1206 5.1206 6.2352 6.2352 6.4051 6.4051 6.4317 6.4317 k = 0.5000 0.5000 0.4865 ( 2872 PWs) bands (ev): -8.1678 -8.1678 -0.5217 -0.5217 -0.5215 -0.5215 -0.4142 -0.4142 0.2662 0.2662 0.2666 0.2666 1.3823 1.3823 1.9729 1.9729 1.9751 1.9751 5.1494 5.1494 6.2146 6.2146 6.3938 6.3938 6.4004 6.4004 k = 0.5000 0.5000 0.5000 ( 2872 PWs) bands (ev): -8.1675 -8.1675 -0.5221 -0.5221 -0.5221 -0.5221 -0.4150 -0.4150 0.2665 0.2665 0.2665 0.2665 1.3833 1.3833 1.9750 1.9750 1.9750 1.9750 5.1594 5.1594 6.2072 6.2072 6.3900 6.3900 6.3900 6.3900 Writing output data file AgI.save init_run : 0.78s CPU 0.48s WALL ( 1 calls) electrons : 179.73s CPU 106.78s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.15s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 179.72s CPU 106.78s WALL ( 1 calls) v_of_rho : 0.01s 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 : 0.17s CPU 0.09s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.13s WALL ( 285 calls) cegterg : 162.34s CPU 96.69s WALL ( 330 calls) Called by sum_band: Called by *egterg: h_psi : 93.04s CPU 54.03s WALL ( 4982 calls) s_psi : 1.68s CPU 0.97s WALL ( 4982 calls) g_psi : 0.04s CPU 0.03s WALL ( 4367 calls) cdiaghg : 70.06s CPU 42.56s WALL ( 4652 calls) cegterg:over : 5.50s CPU 3.17s WALL ( 4367 calls) cegterg:upda : 2.70s CPU 1.54s WALL ( 4367 calls) cegterg:last : 1.42s CPU 0.86s WALL ( 835 calls) cdiaghg:chol : 2.70s CPU 1.67s WALL ( 4652 calls) cdiaghg:inve : 0.64s CPU 0.35s WALL ( 4652 calls) cdiaghg:para : 5.19s CPU 3.33s WALL ( 9304 calls) Called by h_psi: h_psi:vloc : 88.68s CPU 51.52s WALL ( 4982 calls) h_psi:vnl : 4.32s CPU 2.48s WALL ( 4982 calls) add_vuspsi : 2.42s CPU 1.33s WALL ( 4982 calls) General routines calbec : 1.87s CPU 1.14s WALL ( 4982 calls) fft : 0.07s CPU 0.04s WALL ( 15 calls) fftw : 87.14s CPU 50.61s WALL ( 268464 calls) davcio : 0.15s CPU 0.14s WALL ( 570 calls) Parallel routines fft_scatter : 67.46s CPU 39.03s WALL ( 268479 calls) PWSCF : 3m16.81s CPU 2m11.03s WALL This run was terminated on: 13: 4: 3 15Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=