Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16: 0:55 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./CsBr.save/ file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 46 46 13 1428 1428 221 Max 47 47 14 1431 1431 226 Sum 1669 1669 489 51435 51435 8025 bravais-lattice index = 14 lattice parameter (alat) = 8.0994 a.u. unit-cell volume = 531.3161 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.099366 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 Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 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 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Br 7.00 79.90400 Br( 1.00) Cs 9.00 132.90550 Cs( 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: 51435 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 358, 24) NL pseudopotentials 0.21 Mb ( 179, 76) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1430) G-vector shells 0.00 Mb ( 330) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.52 Mb ( 358, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.06 Mb ( 76, 2, 24) The potential is recalculated from file : ./CsBr.save/charge-density.dat Starting wfc are 18 randomized atomic wfcs + 6 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.6 secs Computing kpt #: 2 total cpu time spent up to now is 2.9 secs Computing kpt #: 3 total cpu time spent up to now is 3.3 secs Computing kpt #: 4 total cpu time spent up to now is 3.7 secs Computing kpt #: 5 total cpu time spent up to now is 4.1 secs Computing kpt #: 6 total cpu time spent up to now is 4.4 secs Computing kpt #: 7 total cpu time spent up to now is 4.8 secs Computing kpt #: 8 total cpu time spent up to now is 5.2 secs Computing kpt #: 9 total cpu time spent up to now is 5.6 secs Computing kpt #: 10 total cpu time spent up to now is 6.0 secs Computing kpt #: 11 total cpu time spent up to now is 6.4 secs Computing kpt #: 12 total cpu time spent up to now is 6.7 secs Computing kpt #: 13 total cpu time spent up to now is 7.1 secs Computing kpt #: 14 total cpu time spent up to now is 7.5 secs Computing kpt #: 15 total cpu time spent up to now is 7.9 secs Computing kpt #: 16 total cpu time spent up to now is 8.2 secs Computing kpt #: 17 total cpu time spent up to now is 8.6 secs Computing kpt #: 18 total cpu time spent up to now is 9.0 secs Computing kpt #: 19 total cpu time spent up to now is 9.4 secs Computing kpt #: 20 total cpu time spent up to now is 9.8 secs Computing kpt #: 21 total cpu time spent up to now is 10.1 secs Computing kpt #: 22 total cpu time spent up to now is 10.4 secs Computing kpt #: 23 total cpu time spent up to now is 10.8 secs Computing kpt #: 24 total cpu time spent up to now is 11.2 secs Computing kpt #: 25 total cpu time spent up to now is 11.5 secs Computing kpt #: 26 total cpu time spent up to now is 11.8 secs Computing kpt #: 27 total cpu time spent up to now is 12.2 secs Computing kpt #: 28 total cpu time spent up to now is 12.8 secs Computing kpt #: 29 total cpu time spent up to now is 13.2 secs Computing kpt #: 30 total cpu time spent up to now is 13.5 secs Computing kpt #: 31 total cpu time spent up to now is 13.8 secs Computing kpt #: 32 total cpu time spent up to now is 14.1 secs Computing kpt #: 33 total cpu time spent up to now is 14.4 secs Computing kpt #: 34 total cpu time spent up to now is 14.7 secs Computing kpt #: 35 total cpu time spent up to now is 15.0 secs Computing kpt #: 36 total cpu time spent up to now is 15.3 secs Computing kpt #: 37 total cpu time spent up to now is 15.6 secs Computing kpt #: 38 total cpu time spent up to now is 15.9 secs Computing kpt #: 39 total cpu time spent up to now is 16.1 secs Computing kpt #: 40 total cpu time spent up to now is 16.4 secs Computing kpt #: 41 total cpu time spent up to now is 16.7 secs Computing kpt #: 42 total cpu time spent up to now is 17.0 secs Computing kpt #: 43 total cpu time spent up to now is 17.3 secs Computing kpt #: 44 total cpu time spent up to now is 17.6 secs Computing kpt #: 45 total cpu time spent up to now is 17.9 secs Computing kpt #: 46 total cpu time spent up to now is 18.2 secs Computing kpt #: 47 total cpu time spent up to now is 18.6 secs Computing kpt #: 48 total cpu time spent up to now is 18.9 secs Computing kpt #: 49 total cpu time spent up to now is 19.3 secs Computing kpt #: 50 total cpu time spent up to now is 19.6 secs Computing kpt #: 51 total cpu time spent up to now is 19.8 secs Computing kpt #: 52 total cpu time spent up to now is 20.1 secs Computing kpt #: 53 total cpu time spent up to now is 20.4 secs Computing kpt #: 54 total cpu time spent up to now is 20.6 secs Computing kpt #: 55 total cpu time spent up to now is 20.9 secs Computing kpt #: 56 total cpu time spent up to now is 21.2 secs Computing kpt #: 57 total cpu time spent up to now is 21.4 secs Computing kpt #: 58 total cpu time spent up to now is 21.7 secs Computing kpt #: 59 total cpu time spent up to now is 22.0 secs Computing kpt #: 60 total cpu time spent up to now is 22.3 secs Computing kpt #: 61 total cpu time spent up to now is 22.5 secs Computing kpt #: 62 total cpu time spent up to now is 22.8 secs Computing kpt #: 63 total cpu time spent up to now is 23.1 secs Computing kpt #: 64 total cpu time spent up to now is 23.3 secs Computing kpt #: 65 total cpu time spent up to now is 23.6 secs Computing kpt #: 66 total cpu time spent up to now is 23.8 secs Computing kpt #: 67 total cpu time spent up to now is 24.1 secs Computing kpt #: 68 total cpu time spent up to now is 24.3 secs Computing kpt #: 69 total cpu time spent up to now is 24.6 secs Computing kpt #: 70 total cpu time spent up to now is 24.9 secs Computing kpt #: 71 total cpu time spent up to now is 25.1 secs Computing kpt #: 72 total cpu time spent up to now is 25.4 secs Computing kpt #: 73 total cpu time spent up to now is 25.6 secs Computing kpt #: 74 total cpu time spent up to now is 25.9 secs Computing kpt #: 75 total cpu time spent up to now is 26.2 secs Computing kpt #: 76 total cpu time spent up to now is 26.4 secs Computing kpt #: 77 total cpu time spent up to now is 26.7 secs Computing kpt #: 78 total cpu time spent up to now is 26.9 secs Computing kpt #: 79 total cpu time spent up to now is 27.2 secs Computing kpt #: 80 total cpu time spent up to now is 27.4 secs Computing kpt #: 81 total cpu time spent up to now is 27.6 secs Computing kpt #: 82 total cpu time spent up to now is 27.9 secs Computing kpt #: 83 total cpu time spent up to now is 28.1 secs Computing kpt #: 84 total cpu time spent up to now is 28.4 secs Computing kpt #: 85 total cpu time spent up to now is 28.6 secs Computing kpt #: 86 total cpu time spent up to now is 28.9 secs Computing kpt #: 87 total cpu time spent up to now is 29.1 secs Computing kpt #: 88 total cpu time spent up to now is 29.4 secs Computing kpt #: 89 total cpu time spent up to now is 29.7 secs Computing kpt #: 90 total cpu time spent up to now is 29.9 secs Computing kpt #: 91 total cpu time spent up to now is 30.2 secs Computing kpt #: 92 total cpu time spent up to now is 30.4 secs Computing kpt #: 93 total cpu time spent up to now is 30.7 secs Computing kpt #: 94 total cpu time spent up to now is 31.0 secs Computing kpt #: 95 total cpu time spent up to now is 31.2 secs Computing kpt #: 96 total cpu time spent up to now is 31.5 secs Computing kpt #: 97 total cpu time spent up to now is 31.8 secs Computing kpt #: 98 total cpu time spent up to now is 32.1 secs Computing kpt #: 99 total cpu time spent up to now is 32.3 secs Computing kpt #: 100 total cpu time spent up to now is 32.6 secs Computing kpt #: 101 total cpu time spent up to now is 32.9 secs Computing kpt #: 102 total cpu time spent up to now is 33.2 secs Computing kpt #: 103 total cpu time spent up to now is 33.5 secs Computing kpt #: 104 total cpu time spent up to now is 33.7 secs Computing kpt #: 105 total cpu time spent up to now is 34.0 secs Computing kpt #: 106 total cpu time spent up to now is 34.3 secs Computing kpt #: 107 total cpu time spent up to now is 34.6 secs Computing kpt #: 108 total cpu time spent up to now is 34.8 secs Computing kpt #: 109 total cpu time spent up to now is 35.1 secs Computing kpt #: 110 total cpu time spent up to now is 35.4 secs Computing kpt #: 111 total cpu time spent up to now is 35.7 secs Computing kpt #: 112 total cpu time spent up to now is 35.9 secs Computing kpt #: 113 total cpu time spent up to now is 36.2 secs Computing kpt #: 114 total cpu time spent up to now is 36.5 secs Computing kpt #: 115 total cpu time spent up to now is 36.8 secs Computing kpt #: 116 total cpu time spent up to now is 37.1 secs Computing kpt #: 117 total cpu time spent up to now is 37.4 secs Computing kpt #: 118 total cpu time spent up to now is 37.7 secs Computing kpt #: 119 total cpu time spent up to now is 38.1 secs Computing kpt #: 120 total cpu time spent up to now is 38.4 secs Computing kpt #: 121 total cpu time spent up to now is 38.8 secs Computing kpt #: 122 total cpu time spent up to now is 39.2 secs Computing kpt #: 123 total cpu time spent up to now is 39.6 secs Computing kpt #: 124 total cpu time spent up to now is 39.9 secs Computing kpt #: 125 total cpu time spent up to now is 40.3 secs Computing kpt #: 126 total cpu time spent up to now is 40.7 secs Computing kpt #: 127 total cpu time spent up to now is 41.1 secs Computing kpt #: 128 total cpu time spent up to now is 41.5 secs Computing kpt #: 129 total cpu time spent up to now is 41.8 secs Computing kpt #: 130 total cpu time spent up to now is 42.1 secs Computing kpt #: 131 total cpu time spent up to now is 43.7 secs Computing kpt #: 132 total cpu time spent up to now is 44.1 secs Computing kpt #: 133 total cpu time spent up to now is 44.5 secs Computing kpt #: 134 total cpu time spent up to now is 44.9 secs Computing kpt #: 135 total cpu time spent up to now is 45.3 secs Computing kpt #: 136 total cpu time spent up to now is 45.6 secs Computing kpt #: 137 total cpu time spent up to now is 46.0 secs Computing kpt #: 138 total cpu time spent up to now is 46.4 secs Computing kpt #: 139 total cpu time spent up to now is 46.8 secs Computing kpt #: 140 total cpu time spent up to now is 47.1 secs Computing kpt #: 141 total cpu time spent up to now is 47.5 secs Computing kpt #: 142 total cpu time spent up to now is 47.8 secs Computing kpt #: 143 total cpu time spent up to now is 48.2 secs Computing kpt #: 144 total cpu time spent up to now is 48.5 secs Computing kpt #: 145 total cpu time spent up to now is 48.9 secs Computing kpt #: 146 total cpu time spent up to now is 49.3 secs Computing kpt #: 147 total cpu time spent up to now is 49.6 secs Computing kpt #: 148 total cpu time spent up to now is 50.0 secs Computing kpt #: 149 total cpu time spent up to now is 50.3 secs Computing kpt #: 150 total cpu time spent up to now is 50.7 secs Computing kpt #: 151 total cpu time spent up to now is 51.0 secs Computing kpt #: 152 total cpu time spent up to now is 51.3 secs Computing kpt #: 153 total cpu time spent up to now is 51.7 secs Computing kpt #: 154 total cpu time spent up to now is 52.1 secs Computing kpt #: 155 total cpu time spent up to now is 52.4 secs Computing kpt #: 156 total cpu time spent up to now is 52.8 secs Computing kpt #: 157 total cpu time spent up to now is 53.2 secs Computing kpt #: 158 total cpu time spent up to now is 53.6 secs Computing kpt #: 159 total cpu time spent up to now is 53.9 secs Computing kpt #: 160 total cpu time spent up to now is 54.3 secs Computing kpt #: 161 total cpu time spent up to now is 54.6 secs Computing kpt #: 162 total cpu time spent up to now is 54.9 secs Computing kpt #: 163 total cpu time spent up to now is 55.2 secs Computing kpt #: 164 total cpu time spent up to now is 55.6 secs Computing kpt #: 165 total cpu time spent up to now is 55.9 secs Computing kpt #: 166 total cpu time spent up to now is 56.3 secs Computing kpt #: 167 total cpu time spent up to now is 56.7 secs Computing kpt #: 168 total cpu time spent up to now is 57.3 secs Computing kpt #: 169 total cpu time spent up to now is 57.7 secs Computing kpt #: 170 total cpu time spent up to now is 58.2 secs Computing kpt #: 171 total cpu time spent up to now is 58.6 secs Computing kpt #: 172 total cpu time spent up to now is 58.9 secs Computing kpt #: 173 total cpu time spent up to now is 59.3 secs Computing kpt #: 174 total cpu time spent up to now is 59.7 secs Computing kpt #: 175 total cpu time spent up to now is 60.1 secs Computing kpt #: 176 total cpu time spent up to now is 60.4 secs Computing kpt #: 177 total cpu time spent up to now is 60.8 secs Computing kpt #: 178 total cpu time spent up to now is 61.1 secs Computing kpt #: 179 total cpu time spent up to now is 61.4 secs Computing kpt #: 180 total cpu time spent up to now is 61.7 secs Computing kpt #: 181 total cpu time spent up to now is 62.1 secs Computing kpt #: 182 total cpu time spent up to now is 62.4 secs Computing kpt #: 183 total cpu time spent up to now is 62.7 secs Computing kpt #: 184 total cpu time spent up to now is 63.0 secs Computing kpt #: 185 total cpu time spent up to now is 63.3 secs Computing kpt #: 186 total cpu time spent up to now is 63.6 secs Computing kpt #: 187 total cpu time spent up to now is 63.8 secs Computing kpt #: 188 total cpu time spent up to now is 64.1 secs Computing kpt #: 189 total cpu time spent up to now is 64.4 secs Computing kpt #: 190 total cpu time spent up to now is 64.7 secs Computing kpt #: 191 total cpu time spent up to now is 65.0 secs Computing kpt #: 192 total cpu time spent up to now is 65.2 secs Computing kpt #: 193 total cpu time spent up to now is 65.5 secs Computing kpt #: 194 total cpu time spent up to now is 65.8 secs Computing kpt #: 195 total cpu time spent up to now is 66.0 secs Computing kpt #: 196 total cpu time spent up to now is 66.3 secs Computing kpt #: 197 total cpu time spent up to now is 66.6 secs Computing kpt #: 198 total cpu time spent up to now is 66.8 secs Computing kpt #: 199 total cpu time spent up to now is 67.1 secs Computing kpt #: 200 total cpu time spent up to now is 67.4 secs Computing kpt #: 201 total cpu time spent up to now is 67.7 secs Computing kpt #: 202 total cpu time spent up to now is 68.0 secs Computing kpt #: 203 total cpu time spent up to now is 68.3 secs Computing kpt #: 204 total cpu time spent up to now is 68.5 secs Computing kpt #: 205 total cpu time spent up to now is 68.8 secs Computing kpt #: 206 total cpu time spent up to now is 69.1 secs Computing kpt #: 207 total cpu time spent up to now is 69.4 secs Computing kpt #: 208 total cpu time spent up to now is 69.6 secs Computing kpt #: 209 total cpu time spent up to now is 69.9 secs Computing kpt #: 210 total cpu time spent up to now is 70.2 secs Computing kpt #: 211 total cpu time spent up to now is 70.5 secs Computing kpt #: 212 total cpu time spent up to now is 70.7 secs Computing kpt #: 213 total cpu time spent up to now is 71.0 secs Computing kpt #: 214 total cpu time spent up to now is 71.3 secs Computing kpt #: 215 total cpu time spent up to now is 71.6 secs Computing kpt #: 216 total cpu time spent up to now is 71.9 secs Computing kpt #: 217 total cpu time spent up to now is 72.1 secs Computing kpt #: 218 total cpu time spent up to now is 72.4 secs Computing kpt #: 219 total cpu time spent up to now is 72.7 secs Computing kpt #: 220 total cpu time spent up to now is 73.0 secs Computing kpt #: 221 total cpu time spent up to now is 73.2 secs Computing kpt #: 222 total cpu time spent up to now is 73.5 secs Computing kpt #: 223 total cpu time spent up to now is 73.8 secs Computing kpt #: 224 total cpu time spent up to now is 74.0 secs Computing kpt #: 225 total cpu time spent up to now is 74.3 secs Computing kpt #: 226 total cpu time spent up to now is 74.5 secs Computing kpt #: 227 total cpu time spent up to now is 74.8 secs Computing kpt #: 228 total cpu time spent up to now is 75.1 secs Computing kpt #: 229 total cpu time spent up to now is 75.3 secs Computing kpt #: 230 total cpu time spent up to now is 75.6 secs Computing kpt #: 231 total cpu time spent up to now is 75.9 secs Computing kpt #: 232 total cpu time spent up to now is 76.1 secs Computing kpt #: 233 total cpu time spent up to now is 76.4 secs Computing kpt #: 234 total cpu time spent up to now is 76.6 secs Computing kpt #: 235 total cpu time spent up to now is 76.8 secs Computing kpt #: 236 total cpu time spent up to now is 77.0 secs Computing kpt #: 237 total cpu time spent up to now is 77.3 secs Computing kpt #: 238 total cpu time spent up to now is 77.5 secs Computing kpt #: 239 total cpu time spent up to now is 77.8 secs Computing kpt #: 240 total cpu time spent up to now is 78.0 secs Computing kpt #: 241 total cpu time spent up to now is 78.2 secs Computing kpt #: 242 total cpu time spent up to now is 78.5 secs Computing kpt #: 243 total cpu time spent up to now is 78.8 secs Computing kpt #: 244 total cpu time spent up to now is 79.1 secs Computing kpt #: 245 total cpu time spent up to now is 79.4 secs Computing kpt #: 246 total cpu time spent up to now is 79.6 secs Computing kpt #: 247 total cpu time spent up to now is 79.9 secs Computing kpt #: 248 total cpu time spent up to now is 80.2 secs Computing kpt #: 249 total cpu time spent up to now is 80.4 secs Computing kpt #: 250 total cpu time spent up to now is 80.6 secs Computing kpt #: 251 total cpu time spent up to now is 80.8 secs Computing kpt #: 252 total cpu time spent up to now is 81.0 secs Computing kpt #: 253 total cpu time spent up to now is 81.2 secs Computing kpt #: 254 total cpu time spent up to now is 81.4 secs Computing kpt #: 255 total cpu time spent up to now is 81.6 secs Computing kpt #: 256 total cpu time spent up to now is 81.9 secs Computing kpt #: 257 total cpu time spent up to now is 82.1 secs Computing kpt #: 258 total cpu time spent up to now is 82.3 secs Computing kpt #: 259 total cpu time spent up to now is 82.5 secs Computing kpt #: 260 total cpu time spent up to now is 82.7 secs Computing kpt #: 261 total cpu time spent up to now is 82.9 secs Computing kpt #: 262 total cpu time spent up to now is 83.1 secs Computing kpt #: 263 total cpu time spent up to now is 83.3 secs Computing kpt #: 264 total cpu time spent up to now is 83.5 secs Computing kpt #: 265 total cpu time spent up to now is 83.7 secs Computing kpt #: 266 total cpu time spent up to now is 83.9 secs Computing kpt #: 267 total cpu time spent up to now is 84.1 secs Computing kpt #: 268 total cpu time spent up to now is 84.3 secs Computing kpt #: 269 total cpu time spent up to now is 84.5 secs Computing kpt #: 270 total cpu time spent up to now is 84.8 secs Computing kpt #: 271 total cpu time spent up to now is 85.0 secs Computing kpt #: 272 total cpu time spent up to now is 85.2 secs Computing kpt #: 273 total cpu time spent up to now is 85.4 secs Computing kpt #: 274 total cpu time spent up to now is 85.6 secs Computing kpt #: 275 total cpu time spent up to now is 85.8 secs Computing kpt #: 276 total cpu time spent up to now is 86.0 secs Computing kpt #: 277 total cpu time spent up to now is 86.2 secs Computing kpt #: 278 total cpu time spent up to now is 86.5 secs Computing kpt #: 279 total cpu time spent up to now is 86.7 secs Computing kpt #: 280 total cpu time spent up to now is 86.9 secs Computing kpt #: 281 total cpu time spent up to now is 87.2 secs Computing kpt #: 282 total cpu time spent up to now is 87.5 secs Computing kpt #: 283 total cpu time spent up to now is 87.8 secs Computing kpt #: 284 total cpu time spent up to now is 88.0 secs Computing kpt #: 285 total cpu time spent up to now is 88.3 secs ethr = 6.25E-08, avg # of iterations = 29.2 total cpu time spent up to now is 88.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 6403 PWs) bands (ev): -15.2196 -15.2196 -9.0402 -9.0402 -3.7274 -3.7274 -2.2472 -2.2472 -2.2472 -2.2472 2.9517 2.9517 3.5116 3.5116 3.5116 3.5116 8.0036 8.0036 8.0598 8.0598 8.0598 8.0598 12.2572 12.2572 k = 0.0000 0.0135-0.0000 ( 6427 PWs) bands (ev): -15.2195 -15.2195 -9.0402 -9.0402 -3.7276 -3.7276 -2.2478 -2.2478 -2.2470 -2.2470 2.9505 2.9505 3.5091 3.5091 3.5111 3.5111 8.0084 8.0084 8.0610 8.0610 8.0641 8.0641 12.2558 12.2565 k = 0.0000 0.0270-0.0000 ( 6427 PWs) bands (ev): -15.2191 -15.2191 -9.0404 -9.0404 -3.7280 -3.7280 -2.2495 -2.2495 -2.2462 -2.2462 2.9470 2.9470 3.5017 3.5017 3.5097 3.5097 8.0231 8.0231 8.0644 8.0644 8.0772 8.0772 12.2514 12.2515 k = 0.0000 0.0405-0.0000 ( 6427 PWs) bands (ev): -15.2184 -15.2184 -9.0407 -9.0407 -3.7286 -3.7286 -2.2524 -2.2524 -2.2450 -2.2450 2.9412 2.9412 3.4896 3.4896 3.5073 3.5073 8.0472 8.0472 8.0702 8.0702 8.0988 8.0988 12.2442 12.2442 k = 0.0000 0.0541-0.0000 ( 6439 PWs) bands (ev): -15.2175 -15.2175 -9.0410 -9.0410 -3.7295 -3.7295 -2.2563 -2.2563 -2.2433 -2.2433 2.9329 2.9329 3.4732 3.4732 3.5040 3.5040 8.0784 8.0784 8.0806 8.0806 8.1290 8.1290 12.2345 12.2345 k = 0.0000 0.0676-0.0000 ( 6439 PWs) bands (ev): -15.2164 -15.2164 -9.0415 -9.0415 -3.7306 -3.7306 -2.2612 -2.2612 -2.2411 -2.2411 2.9220 2.9220 3.4531 3.4531 3.4998 3.4998 8.0888 8.0888 8.1229 8.1229 8.1676 8.1676 12.2224 12.2224 k = 0.0000 0.0811-0.0000 ( 6455 PWs) bands (ev): -15.2150 -15.2150 -9.0421 -9.0421 -3.7320 -3.7320 -2.2671 -2.2671 -2.2385 -2.2385 2.9083 2.9083 3.4297 3.4297 3.4947 3.4947 8.1015 8.1015 8.1737 8.1737 8.2143 8.2143 12.2083 12.2083 k = 0.0000 0.0946-0.0000 ( 6451 PWs) bands (ev): -15.2134 -15.2134 -9.0428 -9.0428 -3.7337 -3.7337 -2.2739 -2.2739 -2.2355 -2.2355 2.8917 2.8917 3.4040 3.4040 3.4888 3.4888 8.1164 8.1164 8.2326 8.2326 8.2689 8.2689 12.1925 12.1925 k = 0.0000 0.1081-0.0000 ( 6447 PWs) bands (ev): -15.2116 -15.2116 -9.0436 -9.0436 -3.7356 -3.7356 -2.2814 -2.2814 -2.2320 -2.2320 2.8720 2.8720 3.3765 3.3765 3.4820 3.4820 8.1336 8.1336 8.2990 8.2990 8.3311 8.3311 12.1754 12.1754 k = 0.0000 0.1216-0.0000 ( 6439 PWs) bands (ev): -15.2096 -15.2096 -9.0445 -9.0445 -3.7378 -3.7378 -2.2896 -2.2896 -2.2281 -2.2281 2.8490 2.8490 3.3480 3.3480 3.4745 3.4745 8.1530 8.1530 8.3724 8.3724 8.4006 8.4006 12.1573 12.1573 k = 0.0000 0.1351-0.0000 ( 6435 PWs) bands (ev): -15.2074 -15.2074 -9.0454 -9.0454 -3.7402 -3.7402 -2.2984 -2.2984 -2.2239 -2.2239 2.8226 2.8226 3.3193 3.3193 3.4663 3.4663 8.1746 8.1746 8.4525 8.4525 8.4768 8.4768 12.1386 12.1386 k = 0.0000 0.1486-0.0000 ( 6427 PWs) bands (ev): -15.2050 -15.2050 -9.0465 -9.0465 -3.7429 -3.7429 -2.3077 -2.3077 -2.2193 -2.2193 2.7928 2.7928 3.2910 3.2910 3.4574 3.4574 8.1983 8.1983 8.5385 8.5385 8.5596 8.5596 12.1197 12.1197 k = 0.0000 0.1622-0.0000 ( 6427 PWs) bands (ev): -15.2024 -15.2024 -9.0476 -9.0476 -3.7458 -3.7458 -2.3173 -2.3173 -2.2144 -2.2144 2.7597 2.7597 3.2636 3.2636 3.4478 3.4478 8.2241 8.2241 8.6292 8.6292 8.6491 8.6491 12.1009 12.1009 k = 0.0000 0.1757-0.0000 ( 6427 PWs) bands (ev): -15.1997 -15.1997 -9.0489 -9.0489 -3.7489 -3.7489 -2.3272 -2.3272 -2.2092 -2.2092 2.7234 2.7234 3.2374 3.2374 3.4378 3.4378 8.2519 8.2519 8.7233 8.7233 8.7458 8.7458 12.0825 12.0825 k = 0.0000 0.1892-0.0000 ( 6443 PWs) bands (ev): -15.1969 -15.1969 -9.0502 -9.0502 -3.7523 -3.7523 -2.3372 -2.3372 -2.2038 -2.2038 2.6844 2.6844 3.2126 3.2126 3.4272 3.4272 8.2816 8.2816 8.8199 8.8199 8.8496 8.8496 12.0648 12.0648 k = 0.0000 0.2027-0.0000 ( 6431 PWs) bands (ev): -15.1940 -15.1940 -9.0515 -9.0515 -3.7559 -3.7559 -2.3473 -2.3473 -2.1981 -2.1981 2.6430 2.6430 3.1894 3.1894 3.4163 3.4163 8.3133 8.3133 8.9187 8.9187 8.9597 8.9597 12.0481 12.0481 k = 0.0000 0.2162-0.0000 ( 6435 PWs) bands (ev): -15.1910 -15.1910 -9.0529 -9.0529 -3.7596 -3.7596 -2.3573 -2.3573 -2.1923 -2.1923 2.5997 2.5997 3.1677 3.1677 3.4050 3.4050 8.3467 8.3467 9.0194 9.0194 9.0755 9.0755 12.0326 12.0326 k = 0.0000 0.2297-0.0000 ( 6431 PWs) bands (ev): -15.1879 -15.1879 -9.0544 -9.0544 -3.7635 -3.7635 -2.3671 -2.3671 -2.1864 -2.1864 2.5551 2.5551 3.1475 3.1475 3.3934 3.3934 8.3818 8.3818 9.1217 9.1217 9.1961 9.1961 12.0185 12.0185 k = 0.0000 0.2432-0.0000 ( 6423 PWs) bands (ev): -15.1848 -15.1848 -9.0559 -9.0559 -3.7676 -3.7676 -2.3767 -2.3767 -2.1804 -2.1804 2.5096 2.5096 3.1286 3.1286 3.3817 3.3817 8.4185 8.4185 9.2252 9.2252 9.3209 9.3209 12.0058 12.0058 k = 0.0000 0.2568-0.0000 ( 6423 PWs) bands (ev): -15.1817 -15.1817 -9.0574 -9.0574 -3.7718 -3.7718 -2.3860 -2.3860 -2.1743 -2.1743 2.4639 2.4639 3.1110 3.1110 3.3699 3.3699 8.4567 8.4567 9.3293 9.3293 9.4494 9.4494 11.9948 11.9948 k = 0.0000 0.2703-0.0000 ( 6443 PWs) bands (ev): -15.1786 -15.1786 -9.0590 -9.0590 -3.7760 -3.7760 -2.3950 -2.3950 -2.1682 -2.1682 2.4184 2.4184 3.0945 3.0945 3.3581 3.3581 8.4961 8.4961 9.4335 9.4335 9.5809 9.5809 11.9856 11.9856 k = 0.0000 0.2838-0.0000 ( 6439 PWs) bands (ev): -15.1755 -15.1755 -9.0605 -9.0605 -3.7803 -3.7803 -2.4036 -2.4036 -2.1622 -2.1622 2.3735 2.3735 3.0791 3.0791 3.3463 3.3463 8.5366 8.5366 9.5373 9.5373 9.7146 9.7146 11.9780 11.9780 k = 0.0000 0.2973-0.0000 ( 6455 PWs) bands (ev): -15.1725 -15.1725 -9.0621 -9.0621 -3.7846 -3.7846 -2.4117 -2.4117 -2.1562 -2.1562 2.3296 2.3296 3.0647 3.0647 3.3348 3.3348 8.5780 8.5780 9.6400 9.6400 9.8498 9.8498 11.9722 11.9722 k = 0.0000 0.3108-0.0000 ( 6435 PWs) bands (ev): -15.1695 -15.1695 -9.0636 -9.0636 -3.7889 -3.7889 -2.4193 -2.4193 -2.1504 -2.1504 2.2872 2.2872 3.0512 3.0512 3.3235 3.3235 8.6202 8.6202 9.7413 9.7413 9.9856 9.9856 11.9681 11.9681 k = 0.0000 0.3243-0.0000 ( 6443 PWs) bands (ev): -15.1667 -15.1667 -9.0651 -9.0651 -3.7931 -3.7931 -2.4263 -2.4263 -2.1448 -2.1448 2.2464 2.2464 3.0386 3.0386 3.3125 3.3125 8.6626 8.6626 9.8404 9.8404 10.1210 10.1210 11.9656 11.9656 k = 0.0000 0.3378-0.0000 ( 6443 PWs) bands (ev): -15.1639 -15.1639 -9.0666 -9.0666 -3.7971 -3.7971 -2.4329 -2.4329 -2.1393 -2.1393 2.2077 2.2077 3.0269 3.0269 3.3019 3.3019 8.7052 8.7052 9.9368 9.9368 10.2548 10.2548 11.9646 11.9646 k = 0.0000 0.3514-0.0000 ( 6451 PWs) bands (ev): -15.1613 -15.1613 -9.0680 -9.0680 -3.8011 -3.8011 -2.4389 -2.4389 -2.1342 -2.1342 2.1712 2.1712 3.0161 3.0161 3.2919 3.2919 8.7475 8.7475 10.0299 10.0299 10.3859 10.3859 11.9650 11.9650 k = 0.0000 0.3649-0.0000 ( 6455 PWs) bands (ev): -15.1589 -15.1589 -9.0693 -9.0693 -3.8048 -3.8048 -2.4443 -2.4443 -2.1293 -2.1293 2.1372 2.1372 3.0062 3.0062 3.2824 3.2824 8.7890 8.7890 10.1189 10.1189 10.5129 10.5129 11.9306 11.9306 k = 0.0000 0.3784-0.0000 ( 6463 PWs) bands (ev): -15.1566 -15.1566 -9.0705 -9.0705 -3.8083 -3.8083 -2.4492 -2.4492 -2.1248 -2.1248 2.1059 2.1059 2.9971 2.9971 3.2736 3.2736 8.8294 8.8294 10.2032 10.2032 10.6344 10.6344 11.8415 11.8415 k = 0.0000 0.3919-0.0000 ( 6443 PWs) bands (ev): -15.1545 -15.1545 -9.0717 -9.0717 -3.8116 -3.8116 -2.4536 -2.4536 -2.1206 -2.1206 2.0774 2.0774 2.9889 2.9889 3.2655 3.2655 8.8681 8.8681 10.2819 10.2819 10.7488 10.7488 11.7589 11.7589 k = 0.0000 0.4054-0.0000 ( 6443 PWs) bands (ev): -15.1526 -15.1526 -9.0727 -9.0727 -3.8145 -3.8145 -2.4574 -2.4574 -2.1169 -2.1169 2.0520 2.0520 2.9817 2.9817 3.2582 3.2582 8.9044 8.9044 10.3543 10.3543 10.8546 10.8546 11.6837 11.6837 k = 0.0000 0.4189-0.0000 ( 6451 PWs) bands (ev): -15.1509 -15.1509 -9.0736 -9.0736 -3.8171 -3.8171 -2.4607 -2.4607 -2.1135 -2.1135 2.0297 2.0297 2.9753 2.9753 3.2518 3.2518 8.9379 8.9379 10.4195 10.4195 10.9500 10.9500 11.6165 11.6165 k = 0.0000 0.4324-0.0000 ( 6451 PWs) bands (ev): -15.1495 -15.1495 -9.0744 -9.0744 -3.8194 -3.8194 -2.4634 -2.4634 -2.1107 -2.1107 2.0106 2.0106 2.9699 2.9699 3.2462 3.2462 8.9677 8.9677 10.4767 10.4767 11.0337 11.0337 11.5580 11.5580 k = 0.0000 0.4459-0.0000 ( 6447 PWs) bands (ev): -15.1483 -15.1483 -9.0751 -9.0751 -3.8213 -3.8213 -2.4657 -2.4657 -2.1083 -2.1083 1.9949 1.9949 2.9655 2.9655 3.2417 3.2417 8.9933 8.9933 10.5249 10.5249 11.1042 11.1042 11.5090 11.5090 k = 0.0000 0.4595-0.0000 ( 6451 PWs) bands (ev): -15.1474 -15.1474 -9.0756 -9.0756 -3.8228 -3.8228 -2.4674 -2.4674 -2.1065 -2.1065 1.9826 1.9826 2.9620 2.9620 3.2380 3.2380 9.0140 9.0140 10.5634 10.5634 11.1603 11.1603 11.4701 11.4701 k = 0.0000 0.4730-0.0000 ( 6444 PWs) bands (ev): -15.1467 -15.1467 -9.0760 -9.0760 -3.8239 -3.8239 -2.4686 -2.4686 -2.1051 -2.1051 1.9738 1.9738 2.9595 2.9595 3.2354 3.2354 9.0293 9.0293 10.5915 10.5915 11.2011 11.2011 11.4418 11.4418 k = 0.0000 0.4865-0.0000 ( 6432 PWs) bands (ev): -15.1463 -15.1463 -9.0762 -9.0762 -3.8245 -3.8245 -2.4694 -2.4694 -2.1043 -2.1043 1.9684 1.9684 2.9580 2.9580 3.2339 3.2339 9.0386 9.0386 10.6086 10.6086 11.2258 11.2258 11.4246 11.4246 k = 0.0000 0.5000-0.0000 ( 6432 PWs) bands (ev): -15.1462 -15.1462 -9.0763 -9.0763 -3.8247 -3.8247 -2.4696 -2.4696 -2.1040 -2.1040 1.9667 1.9667 2.9575 2.9575 3.2333 3.2333 9.0417 9.0417 10.6143 10.6143 11.2341 11.2341 11.4189 11.4189 k = 0.0000 0.5000-0.0000 ( 6432 PWs) bands (ev): -15.1462 -15.1462 -9.0763 -9.0763 -3.8247 -3.8247 -2.4696 -2.4696 -2.1040 -2.1040 1.9667 1.9667 2.9575 2.9575 3.2333 3.2333 9.0417 9.0417 10.6143 10.6143 11.2341 11.2341 11.4189 11.4189 k = 0.0135 0.5000-0.0000 ( 6432 PWs) bands (ev): -15.1461 -15.1461 -9.0761 -9.0761 -3.8252 -3.8252 -2.4703 -2.4703 -2.1049 -2.1049 1.9682 1.9682 2.9574 2.9574 3.2331 3.2331 9.0438 9.0438 10.6133 10.6133 11.2202 11.2202 11.4160 11.4160 k = 0.0270 0.5000-0.0000 ( 6446 PWs) bands (ev): -15.1458 -15.1458 -9.0755 -9.0755 -3.8265 -3.8265 -2.4722 -2.4722 -2.1075 -2.1075 1.9729 1.9729 2.9570 2.9570 3.2326 3.2326 9.0500 9.0500 10.6103 10.6103 11.1765 11.1765 11.4156 11.4156 k = 0.0405 0.5000-0.0000 ( 6438 PWs) bands (ev): -15.1452 -15.1452 -9.0744 -9.0744 -3.8288 -3.8288 -2.4755 -2.4755 -2.1118 -2.1118 1.9807 1.9807 2.9564 2.9564 3.2317 3.2317 9.0599 9.0599 10.6058 10.6058 11.1054 11.1054 11.4276 11.4276 k = 0.0541 0.5000-0.0000 ( 6434 PWs) bands (ev): -15.1445 -15.1445 -9.0730 -9.0730 -3.8319 -3.8319 -2.4802 -2.4802 -2.1176 -2.1176 1.9914 1.9914 2.9554 2.9554 3.2305 3.2305 9.0733 9.0733 10.6002 10.6002 11.0155 11.0155 11.4532 11.4532 k = 0.0676 0.5000-0.0000 ( 6442 PWs) bands (ev): -15.1436 -15.1436 -9.0711 -9.0711 -3.8359 -3.8359 -2.4863 -2.4863 -2.1247 -2.1247 2.0050 2.0050 2.9540 2.9540 3.2292 3.2292 9.0895 9.0895 10.5945 10.5945 10.9149 10.9149 11.4904 11.4904 k = 0.0811 0.5000-0.0000 ( 6438 PWs) bands (ev): -15.1425 -15.1425 -9.0689 -9.0689 -3.8407 -3.8407 -2.4940 -2.4940 -2.1329 -2.1329 2.0213 2.0213 2.9522 2.9522 3.2280 3.2280 9.1077 9.1077 10.5896 10.5896 10.8086 10.8086 11.5380 11.5380 k = 0.0946 0.5000-0.0000 ( 6434 PWs) bands (ev): -15.1411 -15.1411 -9.0663 -9.0663 -3.8464 -3.8464 -2.5032 -2.5032 -2.1419 -2.1419 2.0401 2.0401 2.9498 2.9498 3.2268 3.2268 9.1269 9.1269 10.5867 10.5867 10.6994 10.6994 11.5948 11.5948 k = 0.1081 0.5000-0.0000 ( 6430 PWs) bands (ev): -15.1397 -15.1397 -9.0633 -9.0633 -3.8529 -3.8529 -2.5140 -2.5140 -2.1514 -2.1514 2.0611 2.0611 2.9470 2.9470 3.2260 3.2260 9.1460 9.1460 10.5812 10.5812 10.5955 10.5955 11.6599 11.6599 k = 0.1216 0.5000-0.0000 ( 6418 PWs) bands (ev): -15.1380 -15.1380 -9.0600 -9.0600 -3.8602 -3.8602 -2.5265 -2.5265 -2.1612 -2.1612 2.0843 2.0843 2.9435 2.9435 3.2256 3.2256 9.1635 9.1635 10.4774 10.4774 10.5952 10.5952 11.7166 11.7166 k = 0.1351 0.5000-0.0000 ( 6416 PWs) bands (ev): -15.1362 -15.1362 -9.0564 -9.0564 -3.8682 -3.8682 -2.5407 -2.5407 -2.1710 -2.1710 2.1093 2.1093 2.9394 2.9394 3.2257 3.2257 9.1782 9.1782 10.3678 10.3678 10.6087 10.6087 11.6635 11.6635 k = 0.1486 0.5000-0.0000 ( 6412 PWs) bands (ev): -15.1342 -15.1342 -9.0524 -9.0524 -3.8770 -3.8770 -2.5565 -2.5565 -2.1806 -2.1806 2.1359 2.1359 2.9346 2.9346 3.2266 3.2266 9.1886 9.1886 10.2594 10.2594 10.6313 10.6313 11.5980 11.5980 k = 0.1622 0.5000-0.0000 ( 6416 PWs) bands (ev): -15.1322 -15.1322 -9.0483 -9.0483 -3.8864 -3.8864 -2.5740 -2.5740 -2.1898 -2.1898 2.1638 2.1638 2.9293 2.9293 3.2282 3.2282 9.1935 9.1935 10.1527 10.1527 10.6644 10.6644 11.5300 11.5300 k = 0.1757 0.5000-0.0000 ( 6406 PWs) bands (ev): -15.1300 -15.1300 -9.0439 -9.0439 -3.8965 -3.8965 -2.5928 -2.5928 -2.1985 -2.1985 2.1927 2.1927 2.9233 2.9233 3.2305 3.2305 9.1921 9.1921 10.0481 10.0481 10.7093 10.7093 11.4605 11.4605 k = 0.1892 0.5000-0.0000 ( 6398 PWs) bands (ev): -15.1277 -15.1277 -9.0392 -9.0392 -3.9071 -3.9071 -2.6130 -2.6130 -2.2065 -2.2065 2.2225 2.2225 2.9170 2.9170 3.2337 3.2337 9.1840 9.1840 9.9461 9.9461 10.7666 10.7666 11.3901 11.3901 k = 0.2027 0.5000-0.0000 ( 6406 PWs) bands (ev): -15.1253 -15.1253 -9.0344 -9.0344 -3.9182 -3.9182 -2.6343 -2.6343 -2.2139 -2.2139 2.2528 2.2528 2.9102 2.9102 3.2377 3.2377 9.1692 9.1692 9.8467 9.8467 10.8366 10.8366 11.3196 11.3196 k = 0.2162 0.5000-0.0000 ( 6404 PWs) bands (ev): -15.1228 -15.1228 -9.0295 -9.0295 -3.9297 -3.9297 -2.6565 -2.6565 -2.2205 -2.2205 2.2835 2.2835 2.9033 2.9033 3.2424 3.2424 9.1482 9.1482 9.7503 9.7503 10.9193 10.9193 11.2493 11.2493 k = 0.2297 0.5000-0.0000 ( 6396 PWs) bands (ev): -15.1204 -15.1204 -9.0244 -9.0244 -3.9416 -3.9416 -2.6793 -2.6793 -2.2265 -2.2265 2.3141 2.3141 2.8962 2.8962 3.2478 3.2478 9.1215 9.1215 9.6570 9.6570 11.0138 11.0138 11.1800 11.1800 k = 0.2432 0.5000-0.0000 ( 6404 PWs) bands (ev): -15.1178 -15.1178 -9.0193 -9.0193 -3.9538 -3.9538 -2.7025 -2.7025 -2.2317 -2.2317 2.3445 2.3445 2.8893 2.8893 3.2538 3.2538 9.0902 9.0902 9.5671 9.5671 11.1032 11.1032 11.1283 11.1283 k = 0.2568 0.5000-0.0000 ( 6398 PWs) bands (ev): -15.1153 -15.1153 -9.0142 -9.0142 -3.9662 -3.9662 -2.7258 -2.7258 -2.2364 -2.2364 2.3745 2.3745 2.8825 2.8825 3.2604 3.2604 9.0551 9.0551 9.4807 9.4807 11.0429 11.0429 11.1564 11.1564 k = 0.2703 0.5000-0.0000 ( 6398 PWs) bands (ev): -15.1128 -15.1128 -9.0090 -9.0090 -3.9787 -3.9787 -2.7491 -2.7491 -2.2405 -2.2405 2.4037 2.4037 2.8761 2.8761 3.2673 3.2673 9.0172 9.0172 9.3980 9.3980 10.9780 10.9780 11.0766 11.0766 k = 0.2838 0.5000-0.0000 ( 6402 PWs) bands (ev): -15.1103 -15.1103 -9.0039 -9.0039 -3.9911 -3.9911 -2.7721 -2.7721 -2.2441 -2.2441 2.4319 2.4319 2.8701 2.8701 3.2746 3.2746 8.9775 8.9775 9.3192 9.3192 10.9149 10.9149 11.0005 11.0006 k = 0.2973 0.5000-0.0000 ( 6402 PWs) bands (ev): -15.1078 -15.1078 -8.9988 -8.9988 -4.0035 -4.0035 -2.7946 -2.7946 -2.2473 -2.2473 2.4589 2.4589 2.8649 2.8649 3.2821 3.2821 8.9366 8.9366 9.2443 9.2443 10.8542 10.8542 10.9288 10.9288 k = 0.3108 0.5000-0.0000 ( 6398 PWs) bands (ev): -15.1054 -15.1054 -8.9939 -8.9939 -4.0157 -4.0157 -2.8164 -2.8164 -2.2500 -2.2500 2.4844 2.4844 2.8603 2.8603 3.2897 3.2897 8.8953 8.8953 9.1736 9.1736 10.7961 10.7961 10.8614 10.8614 k = 0.3243 0.5000-0.0000 ( 6402 PWs) bands (ev): -15.1031 -15.1031 -8.9891 -8.9891 -4.0277 -4.0277 -2.8374 -2.8374 -2.2523 -2.2523 2.5082 2.5082 2.8567 2.8567 3.2973 3.2973 8.8544 8.8544 9.1072 9.1072 10.7409 10.7409 10.7986 10.7986 k = 0.3378 0.5000-0.0000 ( 6398 PWs) bands (ev): -15.1008 -15.1008 -8.9845 -8.9845 -4.0392 -4.0392 -2.8573 -2.8573 -2.2543 -2.2543 2.5302 2.5302 2.8540 2.8540 3.3049 3.3049 8.8143 8.8143 9.0452 9.0452 10.6887 10.6887 10.7404 10.7404 k = 0.3514 0.5000-0.0000 ( 6402 PWs) bands (ev): -15.0987 -15.0987 -8.9802 -8.9802 -4.0502 -4.0502 -2.8761 -2.8761 -2.2561 -2.2561 2.5501 2.5501 2.8524 2.8524 3.3123 3.3123 8.7757 8.7757 8.9877 8.9877 10.6398 10.6398 10.6868 10.6868 k = 0.3649 0.5000-0.0000 ( 6406 PWs) bands (ev): -15.0967 -15.0967 -8.9760 -8.9760 -4.0607 -4.0607 -2.8936 -2.8936 -2.2575 -2.2575 2.5679 2.5679 2.8518 2.8518 3.3194 3.3194 8.7390 8.7390 8.9348 8.9348 10.5945 10.5945 10.6378 10.6378 k = 0.3784 0.5000-0.0000 ( 6402 PWs) bands (ev): -15.0949 -15.0949 -8.9722 -8.9722 -4.0704 -4.0704 -2.9098 -2.9098 -2.2587 -2.2587 2.5834 2.5834 2.8522 2.8522 3.3261 3.3261 8.7046 8.7046 8.8866 8.8866 10.5528 10.5528 10.5935 10.5936 k = 0.3919 0.5000-0.0000 ( 6396 PWs) bands (ev): -15.0932 -15.0932 -8.9687 -8.9687 -4.0794 -4.0794 -2.9245 -2.9245 -2.2598 -2.2598 2.5966 2.5966 2.8535 2.8535 3.3324 3.3324 8.6729 8.6729 8.8432 8.8432 10.5150 10.5150 10.5539 10.5539 k = 0.4054 0.5000-0.0000 ( 6392 PWs) bands (ev): -15.0917 -15.0917 -8.9655 -8.9655 -4.0876 -4.0876 -2.9376 -2.9376 -2.2606 -2.2606 2.6077 2.6077 2.8555 2.8555 3.3382 3.3382 8.6442 8.6442 8.8048 8.8048 10.4813 10.4813 10.5190 10.5190 k = 0.4189 0.5000-0.0000 ( 6392 PWs) bands (ev): -15.0903 -15.0903 -8.9627 -8.9627 -4.0948 -4.0948 -2.9491 -2.9491 -2.2613 -2.2613 2.6168 2.6168 2.8580 2.8580 3.3434 3.3434 8.6187 8.6187 8.7713 8.7713 10.4518 10.4518 10.4886 10.4886 k = 0.4324 0.5000-0.0000 ( 6394 PWs) bands (ev): -15.0892 -15.0892 -8.9603 -8.9603 -4.1010 -4.1010 -2.9590 -2.9590 -2.2619 -2.2619 2.6240 2.6240 2.8607 2.8607 3.3479 3.3479 8.5968 8.5968 8.7428 8.7428 10.4266 10.4266 10.4630 10.4630 k = 0.4459 0.5000-0.0000 ( 6402 PWs) bands (ev): -15.0882 -15.0882 -8.9583 -8.9583 -4.1062 -4.1062 -2.9671 -2.9671 -2.2623 -2.2623 2.6295 2.6295 2.8634 2.8634 3.3516 3.3516 8.5785 8.5785 8.7195 8.7195 10.4059 10.4059 10.4419 10.4419 k = 0.4595 0.5000-0.0000 ( 6398 PWs) bands (ev): -15.0874 -15.0874 -8.9567 -8.9567 -4.1103 -4.1103 -2.9734 -2.9734 -2.2627 -2.2627 2.6336 2.6336 2.8658 2.8658 3.3546 3.3546 8.5642 8.5642 8.7012 8.7012 10.3897 10.3897 10.4256 10.4256 k = 0.4730 0.5000-0.0000 ( 6404 PWs) bands (ev): -15.0869 -15.0869 -8.9556 -8.9556 -4.1132 -4.1132 -2.9780 -2.9780 -2.2629 -2.2629 2.6364 2.6364 2.8676 2.8676 3.3568 3.3568 8.5539 8.5539 8.6882 8.6882 10.3781 10.3781 10.4139 10.4139 k = 0.4865 0.5000-0.0000 ( 6416 PWs) bands (ev): -15.0866 -15.0866 -8.9549 -8.9549 -4.1150 -4.1150 -2.9807 -2.9807 -2.2630 -2.2630 2.6380 2.6380 2.8688 2.8688 3.3581 3.3581 8.5476 8.5476 8.6804 8.6804 10.3711 10.3711 10.4068 10.4068 k = 0.5000 0.5000-0.0000 ( 6416 PWs) bands (ev): -15.0865 -15.0865 -8.9547 -8.9547 -4.1156 -4.1156 -2.9817 -2.9817 -2.2631 -2.2631 2.6386 2.6386 2.8692 2.8692 3.3586 3.3586 8.5455 8.5455 8.6778 8.6778 10.3688 10.3688 10.4045 10.4045 k = 0.5000 0.5000-0.0000 ( 6416 PWs) bands (ev): -15.0865 -15.0865 -8.9547 -8.9547 -4.1156 -4.1156 -2.9817 -2.9817 -2.2631 -2.2631 2.6386 2.6386 2.8692 2.8692 3.3586 3.3586 8.5455 8.5455 8.6778 8.6778 10.3688 10.3688 10.4045 10.4045 k = 0.4904 0.4904-0.0000 ( 6416 PWs) bands (ev): -15.0866 -15.0866 -8.9549 -8.9549 -4.1150 -4.1150 -2.9807 -2.9807 -2.2630 -2.2630 2.6380 2.6380 2.8688 2.8688 3.3581 3.3581 8.5476 8.5476 8.6804 8.6804 10.3711 10.3711 10.4069 10.4069 k = 0.4808 0.4808-0.0000 ( 6404 PWs) bands (ev): -15.0869 -15.0869 -8.9556 -8.9556 -4.1132 -4.1132 -2.9780 -2.9780 -2.2629 -2.2629 2.6364 2.6364 2.8676 2.8676 3.3568 3.3568 8.5538 8.5538 8.6884 8.6884 10.3775 10.3775 10.4146 10.4146 k = 0.4712 0.4712-0.0000 ( 6404 PWs) bands (ev): -15.0875 -15.0875 -8.9568 -8.9568 -4.1102 -4.1102 -2.9733 -2.9733 -2.2627 -2.2627 2.6336 2.6336 2.8658 2.8658 3.3546 3.3546 8.5638 8.5638 8.7019 8.7019 10.3869 10.3869 10.4289 10.4289 k = 0.4615 0.4615-0.0000 ( 6396 PWs) bands (ev): -15.0882 -15.0882 -8.9583 -8.9583 -4.1061 -4.1061 -2.9669 -2.9669 -2.2624 -2.2624 2.6296 2.6296 2.8634 2.8634 3.3517 3.3517 8.5772 8.5772 8.7211 8.7211 10.3980 10.3980 10.4507 10.4507 k = 0.4519 0.4519-0.0000 ( 6392 PWs) bands (ev): -15.0892 -15.0892 -8.9603 -8.9603 -4.1008 -4.1008 -2.9587 -2.9587 -2.2619 -2.2619 2.6243 2.6243 2.8608 2.8608 3.3480 3.3480 8.5934 8.5934 8.7461 8.7461 10.4104 10.4104 10.4805 10.4805 k = 0.4423 0.4423-0.0000 ( 6394 PWs) bands (ev): -15.0904 -15.0904 -8.9627 -8.9627 -4.0945 -4.0945 -2.9488 -2.9488 -2.2614 -2.2614 2.6176 2.6176 2.8583 2.8583 3.3437 3.3437 8.6120 8.6120 8.7769 8.7769 10.4243 10.4243 10.5178 10.5178 k = 0.4327 0.4327-0.0000 ( 6396 PWs) bands (ev): -15.0918 -15.0918 -8.9655 -8.9655 -4.0872 -4.0872 -2.9372 -2.9372 -2.2609 -2.2609 2.6094 2.6094 2.8560 2.8560 3.3389 3.3389 8.6327 8.6327 8.8133 8.8133 10.4401 10.4401 10.5623 10.5623 k = 0.4231 0.4231-0.0000 ( 6394 PWs) bands (ev): -15.0935 -15.0935 -8.9686 -8.9686 -4.0789 -4.0789 -2.9240 -2.9240 -2.2602 -2.2602 2.5998 2.5998 2.8543 2.8543 3.3337 3.3337 8.6551 8.6551 8.8547 8.8547 10.4578 10.4578 10.6136 10.6136 k = 0.4135 0.4135-0.0000 ( 6390 PWs) bands (ev): -15.0953 -15.0953 -8.9719 -8.9719 -4.0698 -4.0698 -2.9093 -2.9093 -2.2594 -2.2594 2.5888 2.5888 2.8533 2.8533 3.3283 3.3283 8.6791 8.6791 8.9007 8.9007 10.4775 10.4775 10.6714 10.6714 k = 0.4038 0.4038-0.0000 ( 6394 PWs) bands (ev): -15.0973 -15.0973 -8.9756 -8.9756 -4.0598 -4.0598 -2.8932 -2.8932 -2.2585 -2.2585 2.5766 2.5766 2.8533 2.8533 3.3226 3.3226 8.7046 8.7046 8.9504 8.9504 10.4994 10.4994 10.7355 10.7355 k = 0.3942 0.3942-0.0000 ( 6406 PWs) bands (ev): -15.0995 -15.0995 -8.9794 -8.9794 -4.0492 -4.0492 -2.8757 -2.8757 -2.2575 -2.2575 2.5633 2.5633 2.8542 2.8542 3.3170 3.3170 8.7313 8.7313 9.0029 9.0029 10.5234 10.5234 10.8056 10.8056 k = 0.3846 0.3846-0.0000 ( 6402 PWs) bands (ev): -15.1019 -15.1019 -8.9835 -8.9835 -4.0379 -4.0379 -2.8570 -2.8570 -2.2565 -2.2565 2.5493 2.5493 2.8561 2.8561 3.3114 3.3114 8.7591 8.7591 9.0573 9.0573 10.5495 10.5495 10.8814 10.8814 k = 0.3750 0.3750-0.0000 ( 6406 PWs) bands (ev): -15.1045 -15.1045 -8.9876 -8.9876 -4.0260 -4.0260 -2.8371 -2.8371 -2.2553 -2.2553 2.5348 2.5348 2.8591 2.8591 3.3061 3.3061 8.7878 8.7878 9.1124 9.1124 10.5778 10.5778 10.9626 10.9626 k = 0.3654 0.3654-0.0000 ( 6422 PWs) bands (ev): -15.1073 -15.1073 -8.9919 -8.9919 -4.0137 -4.0137 -2.8163 -2.8163 -2.2540 -2.2540 2.5203 2.5203 2.8631 2.8631 3.3011 3.3011 8.8169 8.8169 9.1672 9.1672 10.6081 10.6081 11.0489 11.0489 k = 0.3558 0.3558-0.0000 ( 6424 PWs) bands (ev): -15.1102 -15.1102 -8.9962 -8.9962 -4.0010 -4.0010 -2.7947 -2.7947 -2.2527 -2.2527 2.5060 2.5060 2.8680 2.8680 3.2966 3.2966 8.8460 8.8460 9.2205 9.2205 10.6405 10.6405 11.1399 11.1399 k = 0.3462 0.3462-0.0000 ( 6432 PWs) bands (ev): -15.1133 -15.1133 -9.0005 -9.0005 -3.9880 -3.9880 -2.7723 -2.7723 -2.2512 -2.2512 2.4924 2.4924 2.8739 2.8739 3.2926 3.2926 8.8747 8.8747 9.2711 9.2711 10.6749 10.6749 11.2352 11.2352 k = 0.3365 0.3365-0.0000 ( 6432 PWs) bands (ev): -15.1165 -15.1165 -9.0047 -9.0047 -3.9748 -3.9748 -2.7494 -2.7494 -2.2497 -2.2497 2.4798 2.4798 2.8806 2.8806 3.2893 3.2893 8.9024 8.9024 9.3178 9.3178 10.7112 10.7112 11.3343 11.3343 k = 0.3269 0.3269-0.0000 ( 6432 PWs) bands (ev): -15.1198 -15.1198 -9.0089 -9.0089 -3.9615 -3.9615 -2.7260 -2.7260 -2.2481 -2.2481 2.4686 2.4686 2.8882 2.8882 3.2867 3.2867 8.9284 8.9284 9.3596 9.3596 10.7495 10.7495 11.3708 11.3708 k = 0.3173 0.3173-0.0000 ( 6428 PWs) bands (ev): -15.1233 -15.1233 -9.0130 -9.0130 -3.9481 -3.9481 -2.7024 -2.7024 -2.2464 -2.2464 2.4589 2.4589 2.8965 2.8965 3.2850 3.2850 8.9517 8.9517 9.3956 9.3956 10.7896 10.7896 11.2118 11.2118 k = 0.3077 0.3077-0.0000 ( 6412 PWs) bands (ev): -15.1269 -15.1269 -9.0169 -9.0169 -3.9348 -3.9348 -2.6786 -2.6786 -2.2447 -2.2447 2.4512 2.4512 2.9057 2.9057 3.2841 3.2841 8.9716 8.9716 9.4251 9.4251 10.8311 10.8311 11.0543 11.0543 k = 0.2981 0.2981-0.0000 ( 6416 PWs) bands (ev): -15.1306 -15.1306 -9.0207 -9.0207 -3.9215 -3.9215 -2.6548 -2.6548 -2.2429 -2.2429 2.4457 2.4457 2.9155 2.9155 3.2841 3.2841 8.9870 8.9870 9.4477 9.4477 10.8656 10.8656 10.9076 10.9076 k = 0.2885 0.2885-0.0000 ( 6416 PWs) bands (ev): -15.1344 -15.1344 -9.0242 -9.0242 -3.9084 -3.9084 -2.6312 -2.6312 -2.2412 -2.2412 2.4426 2.4426 2.9261 2.9261 3.2851 3.2851 8.9969 8.9969 9.4633 9.4633 10.7408 10.7408 10.9242 10.9242 k = 0.2788 0.2788-0.0000 ( 6424 PWs) bands (ev): -15.1383 -15.1383 -9.0275 -9.0275 -3.8956 -3.8956 -2.6078 -2.6078 -2.2394 -2.2394 2.4420 2.4420 2.9374 2.9374 3.2871 3.2871 9.0003 9.0003 9.4719 9.4719 10.5903 10.5903 10.9706 10.9706 k = 0.2692 0.2692-0.0000 ( 6432 PWs) bands (ev): -15.1422 -15.1422 -9.0306 -9.0306 -3.8831 -3.8831 -2.5848 -2.5848 -2.2376 -2.2376 2.4442 2.4442 2.9494 2.9494 3.2900 3.2900 8.9965 8.9965 9.4738 9.4738 10.4417 10.4417 11.0193 11.0193 k = 0.2596 0.2596-0.0000 ( 6430 PWs) bands (ev): -15.1462 -15.1462 -9.0334 -9.0334 -3.8709 -3.8709 -2.5623 -2.5623 -2.2359 -2.2359 2.4492 2.4492 2.9621 2.9621 3.2940 3.2940 8.9851 8.9851 9.4689 9.4689 10.2958 10.2958 11.0696 11.0696 k = 0.2500 0.2500-0.0000 ( 6426 PWs) bands (ev): -15.1502 -15.1502 -9.0360 -9.0360 -3.8591 -3.8591 -2.5404 -2.5404 -2.2343 -2.2343 2.4571 2.4571 2.9756 2.9756 3.2989 3.2989 8.9660 8.9660 9.4572 9.4572 10.1527 10.1527 11.1214 11.1214 k = 0.2404 0.2404-0.0000 ( 6426 PWs) bands (ev): -15.1543 -15.1543 -9.0383 -9.0383 -3.8477 -3.8477 -2.5190 -2.5190 -2.2328 -2.2328 2.4679 2.4679 2.9898 2.9898 3.3048 3.3048 8.9396 8.9396 9.4386 9.4386 10.0127 10.0127 11.1745 11.1745 k = 0.2308 0.2308-0.0000 ( 6426 PWs) bands (ev): -15.1583 -15.1583 -9.0403 -9.0403 -3.8368 -3.8368 -2.4984 -2.4984 -2.2315 -2.2315 2.4816 2.4816 3.0049 3.0049 3.3115 3.3115 8.9066 8.9066 9.4125 9.4125 9.8760 9.8760 11.2289 11.2289 k = 0.2212 0.2212-0.0000 ( 6438 PWs) bands (ev): -15.1623 -15.1623 -9.0420 -9.0420 -3.8264 -3.8264 -2.4785 -2.4785 -2.2303 -2.2303 2.4981 2.4981 3.0208 3.0208 3.3191 3.3191 8.8678 8.8678 9.3787 9.3787 9.7428 9.7428 11.2843 11.2843 k = 0.2115 0.2115-0.0000 ( 6434 PWs) bands (ev): -15.1664 -15.1664 -9.0434 -9.0434 -3.8166 -3.8166 -2.4593 -2.4593 -2.2294 -2.2294 2.5171 2.5171 3.0376 3.0376 3.3275 3.3275 8.8244 8.8244 9.3369 9.3369 9.6132 9.6132 11.3406 11.3406 k = 0.2019 0.2019-0.0000 ( 6438 PWs) bands (ev): -15.1703 -15.1703 -9.0446 -9.0446 -3.8073 -3.8073 -2.4410 -2.4410 -2.2287 -2.2287 2.5387 2.5387 3.0554 3.0554 3.3365 3.3365 8.7774 8.7774 9.2871 9.2871 9.4874 9.4874 11.3977 11.3977 k = 0.1923 0.1923-0.0000 ( 6434 PWs) bands (ev): -15.1742 -15.1742 -9.0455 -9.0455 -3.7986 -3.7986 -2.4235 -2.4235 -2.2282 -2.2282 2.5624 2.5624 3.0742 3.0742 3.3462 3.3462 8.7278 8.7278 9.2296 9.2296 9.3656 9.3656 11.4553 11.4553 k = 0.1827 0.1827-0.0000 ( 6418 PWs) bands (ev): -15.1781 -15.1781 -9.0462 -9.0462 -3.7904 -3.7904 -2.4067 -2.4067 -2.2280 -2.2280 2.5879 2.5879 3.0940 3.0940 3.3565 3.3565 8.6767 8.6767 9.1650 9.1650 9.2481 9.2481 11.5134 11.5134 k = 0.1731 0.1731-0.0000 ( 6424 PWs) bands (ev): -15.1818 -15.1818 -9.0466 -9.0466 -3.7828 -3.7828 -2.3908 -2.3908 -2.2281 -2.2281 2.6150 2.6150 3.1150 3.1150 3.3671 3.3671 8.6247 8.6247 9.0943 9.0943 9.1349 9.1349 11.5716 11.5716 k = 0.1635 0.1635-0.0000 ( 6416 PWs) bands (ev): -15.1855 -15.1855 -9.0469 -9.0469 -3.7758 -3.7758 -2.3758 -2.3758 -2.2284 -2.2284 2.6433 2.6433 3.1372 3.1372 3.3782 3.3782 8.5727 8.5727 9.0182 9.0182 9.0264 9.0264 11.6297 11.6297 k = 0.1538 0.1538-0.0000 ( 6428 PWs) bands (ev): -15.1890 -15.1890 -9.0469 -9.0469 -3.7694 -3.7694 -2.3615 -2.3615 -2.2290 -2.2290 2.6722 2.6722 3.1606 3.1606 3.3894 3.3894 8.5214 8.5214 8.9222 8.9222 8.9387 8.9387 11.6875 11.6875 k = 0.1442 0.1442-0.0000 ( 6433 PWs) bands (ev): -15.1924 -15.1924 -9.0468 -9.0468 -3.7635 -3.7635 -2.3480 -2.3480 -2.2298 -2.2298 2.7013 2.7013 3.1853 3.1853 3.4008 3.4008 8.4712 8.4712 8.8233 8.8233 8.8560 8.8560 11.7447 11.7447 k = 0.1346 0.1346-0.0000 ( 6431 PWs) bands (ev): -15.1957 -15.1957 -9.0465 -9.0465 -3.7582 -3.7582 -2.3354 -2.3354 -2.2309 -2.2309 2.7302 2.7302 3.2112 3.2112 3.4122 3.4122 8.4226 8.4226 8.7296 8.7296 8.7718 8.7718 11.8010 11.8010 k = 0.1250 0.1250-0.0000 ( 6435 PWs) bands (ev): -15.1987 -15.1987 -9.0461 -9.0461 -3.7534 -3.7534 -2.3235 -2.3235 -2.2322 -2.2322 2.7584 2.7584 3.2382 3.2382 3.4235 3.4235 8.3760 8.3760 8.6412 8.6412 8.6871 8.6871 11.8559 11.8559 k = 0.1154 0.1154-0.0000 ( 6449 PWs) bands (ev): -15.2017 -15.2017 -9.0456 -9.0456 -3.7491 -3.7491 -2.3125 -2.3125 -2.2336 -2.2336 2.7856 2.7856 3.2662 3.2662 3.4345 3.4345 8.3319 8.3319 8.5583 8.5583 8.6032 8.6032 11.9092 11.9092 k = 0.1058 0.1058-0.0000 ( 6433 PWs) bands (ev): -15.2044 -15.2044 -9.0451 -9.0451 -3.7452 -3.7452 -2.3023 -2.3023 -2.2351 -2.2351 2.8112 2.8112 3.2948 3.2948 3.4453 3.4453 8.2903 8.2903 8.4812 8.4812 8.5212 8.5212 11.9604 11.9604 k = 0.0962 0.0962-0.0000 ( 6433 PWs) bands (ev): -15.2069 -15.2069 -9.0444 -9.0444 -3.7418 -3.7418 -2.2929 -2.2929 -2.2367 -2.2367 2.8352 2.8352 3.3238 3.3238 3.4556 3.4556 8.2518 8.2518 8.4100 8.4100 8.4421 8.4421 12.0091 12.0091 k = 0.0865 0.0865-0.0000 ( 6445 PWs) bands (ev): -15.2093 -15.2093 -9.0438 -9.0438 -3.7389 -3.7389 -2.2844 -2.2844 -2.2383 -2.2383 2.8571 2.8571 3.3527 3.3527 3.4653 3.4653 8.2163 8.2163 8.3449 8.3449 8.3669 8.3669 12.0547 12.0548 k = 0.0769 0.0769-0.0000 ( 6441 PWs) bands (ev): -15.2114 -15.2114 -9.0432 -9.0432 -3.7363 -3.7363 -2.2767 -2.2767 -2.2399 -2.2399 2.8769 2.8769 3.3809 3.3809 3.4743 3.4743 8.1841 8.1841 8.2861 8.2861 8.2965 8.2965 12.0968 12.0968 k = 0.0673 0.0673-0.0000 ( 6457 PWs) bands (ev): -15.2133 -15.2133 -9.0426 -9.0426 -3.7341 -3.7341 -2.2699 -2.2699 -2.2414 -2.2414 2.8944 2.8944 3.4079 3.4079 3.4826 3.4826 8.1554 8.1554 8.2320 8.2320 8.2338 8.2338 12.1348 12.1348 k = 0.0577 0.0577-0.0000 ( 6447 PWs) bands (ev): -15.2149 -15.2149 -9.0420 -9.0420 -3.7323 -3.7323 -2.2639 -2.2639 -2.2428 -2.2428 2.9096 2.9096 3.4329 3.4329 3.4900 3.4900 8.1303 8.1303 8.1741 8.1741 8.1881 8.1881 12.1682 12.1682 k = 0.0481 0.0481-0.0000 ( 6443 PWs) bands (ev): -15.2163 -15.2163 -9.0415 -9.0415 -3.7308 -3.7308 -2.2588 -2.2588 -2.2441 -2.2441 2.9225 2.9225 3.4554 3.4554 3.4964 3.4964 8.1089 8.1089 8.1237 8.1237 8.1492 8.1492 12.1964 12.1964 k = 0.0385 0.0385-0.0000 ( 6435 PWs) bands (ev): -15.2175 -15.2175 -9.0410 -9.0410 -3.7295 -3.7295 -2.2547 -2.2547 -2.2452 -2.2452 2.9330 2.9330 3.4748 3.4748 3.5018 3.5018 8.0812 8.0812 8.0915 8.0915 8.1171 8.1171 12.2191 12.2191 k = 0.0288 0.0288-0.0000 ( 6427 PWs) bands (ev): -15.2184 -15.2184 -9.0407 -9.0407 -3.7286 -3.7286 -2.2514 -2.2514 -2.2461 -2.2461 2.9412 2.9412 3.4905 3.4905 3.5060 3.5060 8.0476 8.0476 8.0776 8.0776 8.0921 8.0921 12.2362 12.2362 k = 0.0192 0.0192-0.0000 ( 6427 PWs) bands (ev): -15.2191 -15.2191 -9.0404 -9.0404 -3.7280 -3.7280 -2.2491 -2.2491 -2.2467 -2.2467 2.9470 2.9470 3.5021 3.5021 3.5091 3.5091 8.0233 8.0233 8.0677 8.0677 8.0742 8.0742 12.2481 12.2481 k = 0.0096 0.0096-0.0000 ( 6419 PWs) bands (ev): -15.2195 -15.2195 -9.0402 -9.0402 -3.7276 -3.7276 -2.2477 -2.2477 -2.2471 -2.2471 2.9505 2.9505 3.5092 3.5092 3.5110 3.5110 8.0085 8.0085 8.0618 8.0618 8.0634 8.0634 12.2550 12.2578 k = 0.0000 0.0000 0.0000 ( 6403 PWs) bands (ev): -15.2196 -15.2196 -9.0402 -9.0402 -3.7274 -3.7274 -2.2472 -2.2472 -2.2472 -2.2472 2.9517 2.9517 3.5116 3.5116 3.5116 3.5116 8.0036 8.0036 8.0598 8.0598 8.0598 8.0598 12.2572 12.2572 k = 0.0000 0.0000 0.0000 ( 6403 PWs) bands (ev): -15.2196 -15.2196 -9.0402 -9.0402 -3.7274 -3.7274 -2.2472 -2.2472 -2.2472 -2.2472 2.9517 2.9517 3.5116 3.5116 3.5116 3.5116 8.0036 8.0036 8.0598 8.0598 8.0598 8.0598 12.2572 12.2572 k = 0.0078 0.0078 0.0078 ( 6421 PWs) bands (ev): -15.2195 -15.2195 -9.0402 -9.0402 -3.7276 -3.7276 -2.2476 -2.2476 -2.2471 -2.2471 2.9505 2.9505 3.5093 3.5093 3.5109 3.5109 8.0085 8.0085 8.0625 8.0625 8.0626 8.0626 12.2548 12.2581 k = 0.0156 0.0156 0.0156 ( 6421 PWs) bands (ev): -15.2191 -15.2191 -9.0404 -9.0404 -3.7280 -3.7280 -2.2489 -2.2489 -2.2469 -2.2469 2.9470 2.9470 3.5024 3.5024 3.5089 3.5089 8.0231 8.0231 8.0706 8.0706 8.0711 8.0711 12.2476 12.2600 k = 0.0234 0.0234 0.0234 ( 6421 PWs) bands (ev): -15.2184 -15.2184 -9.0407 -9.0407 -3.7286 -3.7286 -2.2509 -2.2509 -2.2465 -2.2465 2.9413 2.9413 3.4912 3.4912 3.5056 3.5056 8.0472 8.0472 8.0841 8.0841 8.0851 8.0851 12.2356 12.2356 k = 0.0312 0.0312 0.0312 ( 6430 PWs) bands (ev): -15.2175 -15.2175 -9.0410 -9.0410 -3.7295 -3.7295 -2.2538 -2.2538 -2.2461 -2.2461 2.9333 2.9333 3.4761 3.4761 3.5009 3.5009 8.0804 8.0804 8.1029 8.1029 8.1048 8.1048 12.2188 12.2188 k = 0.0391 0.0391 0.0391 ( 6445 PWs) bands (ev): -15.2164 -15.2164 -9.0414 -9.0414 -3.7308 -3.7308 -2.2574 -2.2574 -2.2456 -2.2456 2.9231 2.9231 3.4574 3.4574 3.4950 3.4950 8.1222 8.1222 8.1270 8.1270 8.1299 8.1299 12.1973 12.1973 k = 0.0469 0.0469 0.0469 ( 6451 PWs) bands (ev): -15.2150 -15.2150 -9.0419 -9.0419 -3.7323 -3.7323 -2.2619 -2.2619 -2.2451 -2.2451 2.9107 2.9107 3.4358 3.4358 3.4877 3.4877 8.1563 8.1563 8.1605 8.1605 8.1720 8.1720 12.1711 12.1711 k = 0.0547 0.0547 0.0547 ( 6454 PWs) bands (ev): -15.2133 -15.2133 -9.0425 -9.0425 -3.7342 -3.7342 -2.2670 -2.2670 -2.2446 -2.2446 2.8962 2.8962 3.4117 3.4117 3.4793 3.4793 8.1907 8.1907 8.1963 8.1963 8.2291 8.2291 12.1403 12.1403 k = 0.0625 0.0625 0.0625 ( 6448 PWs) bands (ev): -15.2114 -15.2114 -9.0430 -9.0430 -3.7364 -3.7364 -2.2729 -2.2729 -2.2444 -2.2444 2.8799 2.8799 3.3859 3.3859 3.4696 3.4696 8.2301 8.2301 8.2374 8.2374 8.2929 8.2929 12.1052 12.1052 k = 0.0703 0.0703 0.0703 ( 6445 PWs) bands (ev): -15.2093 -15.2093 -9.0436 -9.0436 -3.7390 -3.7390 -2.2796 -2.2796 -2.2444 -2.2444 2.8618 2.8618 3.3588 3.3588 3.4586 3.4586 8.2743 8.2743 8.2836 8.2836 8.3625 8.3625 12.0660 12.0660 k = 0.0781 0.0781 0.0781 ( 6442 PWs) bands (ev): -15.2070 -15.2070 -9.0441 -9.0441 -3.7420 -3.7420 -2.2868 -2.2868 -2.2448 -2.2448 2.8422 2.8422 3.3309 3.3309 3.4466 3.4466 8.3234 8.3234 8.3347 8.3347 8.4372 8.4372 12.0230 12.0230 k = 0.0859 0.0859 0.0859 ( 6442 PWs) bands (ev): -15.2044 -15.2044 -9.0445 -9.0445 -3.7455 -3.7455 -2.2948 -2.2948 -2.2456 -2.2456 2.8213 2.8213 3.3027 3.3027 3.4333 3.4333 8.3770 8.3770 8.3906 8.3906 8.5163 8.5163 11.9766 11.9766 k = 0.0938 0.0937 0.0937 ( 6448 PWs) bands (ev): -15.2017 -15.2017 -9.0449 -9.0449 -3.7494 -3.7494 -2.3033 -2.3033 -2.2471 -2.2471 2.7997 2.7997 3.2745 3.2745 3.4190 3.4190 8.4351 8.4351 8.4511 8.4511 8.5991 8.5991 11.9272 11.9272 k = 0.1016 0.1016 0.1016 ( 6454 PWs) bands (ev): -15.1987 -15.1987 -9.0452 -9.0452 -3.7539 -3.7539 -2.3124 -2.3124 -2.2492 -2.2492 2.7776 2.7776 3.2465 3.2465 3.4036 3.4036 8.4974 8.4974 8.5161 8.5161 8.6850 8.6850 11.8753 11.8753 k = 0.1094 0.1094 0.1094 ( 6433 PWs) bands (ev): -15.1955 -15.1955 -9.0453 -9.0453 -3.7588 -3.7588 -2.3220 -2.3220 -2.2522 -2.2522 2.7554 2.7554 3.2190 3.2190 3.3871 3.3871 8.5639 8.5639 8.5853 8.5853 8.7733 8.7733 11.8216 11.8216 k = 0.1172 0.1172 0.1172 ( 6424 PWs) bands (ev): -15.1922 -15.1922 -9.0453 -9.0453 -3.7642 -3.7642 -2.3321 -2.3321 -2.2561 -2.2561 2.7336 2.7336 3.1921 3.1921 3.3696 3.3696 8.6342 8.6342 8.6586 8.6586 8.8636 8.8636 11.7665 11.7665 k = 0.1250 0.1250 0.1250 ( 6430 PWs) bands (ev): -15.1887 -15.1887 -9.0450 -9.0450 -3.7702 -3.7702 -2.3426 -2.3426 -2.2609 -2.2609 2.7125 2.7125 3.1658 3.1658 3.3510 3.3510 8.7083 8.7083 8.7358 8.7358 8.9554 8.9554 11.7107 11.7107 k = 0.1328 0.1328 0.1328 ( 6430 PWs) bands (ev): -15.1850 -15.1850 -9.0445 -9.0445 -3.7766 -3.7766 -2.3535 -2.3535 -2.2669 -2.2669 2.6926 2.6926 3.1402 3.1402 3.3315 3.3315 8.7858 8.7858 8.8166 8.8166 9.0481 9.0481 11.6546 11.6546 k = 0.1406 0.1406 0.1406 ( 6436 PWs) bands (ev): -15.1812 -15.1812 -9.0438 -9.0438 -3.7836 -3.7836 -2.3648 -2.3648 -2.2741 -2.2741 2.6741 2.6741 3.1153 3.1153 3.3110 3.3110 8.8667 8.8667 8.9009 8.9009 9.1415 9.1415 11.5989 11.6091 k = 0.1484 0.1484 0.1484 ( 6442 PWs) bands (ev): -15.1773 -15.1773 -9.0428 -9.0428 -3.7912 -3.7912 -2.3764 -2.3764 -2.2825 -2.2825 2.6571 2.6571 3.0911 3.0911 3.2896 3.2896 8.9505 8.9505 8.9884 8.9884 9.2351 9.2351 11.5442 11.5442 k = 0.1562 0.1562 0.1562 ( 6433 PWs) bands (ev): -15.1732 -15.1732 -9.0416 -9.0416 -3.7992 -3.7992 -2.3883 -2.3883 -2.2922 -2.2922 2.6419 2.6419 3.0677 3.0677 3.2673 3.2673 9.0372 9.0372 9.0788 9.0788 9.3288 9.3288 11.4908 11.4908 k = 0.1641 0.1641 0.1641 ( 6448 PWs) bands (ev): -15.1691 -15.1691 -9.0400 -9.0400 -3.8077 -3.8077 -2.4003 -2.4003 -2.3031 -2.3031 2.6285 2.6285 3.0451 3.0451 3.2440 3.2440 9.1264 9.1264 9.1720 9.1720 9.4221 9.4221 11.4394 11.4400 k = 0.1719 0.1719 0.1719 ( 6448 PWs) bands (ev): -15.1648 -15.1648 -9.0381 -9.0381 -3.8167 -3.8167 -2.4126 -2.4126 -2.3153 -2.3153 2.6167 2.6167 3.0235 3.0235 3.2199 3.2199 9.2178 9.2178 9.2677 9.2677 9.5147 9.5147 11.3878 11.3879 k = 0.1797 0.1797 0.1797 ( 6430 PWs) bands (ev): -15.1604 -15.1604 -9.0359 -9.0359 -3.8261 -3.8261 -2.4250 -2.4250 -2.3287 -2.3287 2.6064 2.6064 3.0029 3.0029 3.1949 3.1949 9.3112 9.3112 9.3655 9.3655 9.6065 9.6065 11.3380 11.3380 k = 0.1875 0.1875 0.1875 ( 6439 PWs) bands (ev): -15.1560 -15.1560 -9.0333 -9.0333 -3.8360 -3.8360 -2.4374 -2.4374 -2.3432 -2.3432 2.5972 2.5972 2.9836 2.9836 3.1691 3.1691 9.4063 9.4063 9.4652 9.4652 9.6968 9.6968 11.2912 11.2912 k = 0.1953 0.1953 0.1953 ( 6433 PWs) bands (ev): -15.1515 -15.1515 -9.0304 -9.0304 -3.8462 -3.8462 -2.4499 -2.4499 -2.3588 -2.3588 2.5888 2.5888 2.9657 2.9657 3.1425 3.1425 9.5026 9.5026 9.5665 9.5665 9.7852 9.7852 11.2474 11.2474 k = 0.2031 0.2031 0.2031 ( 6436 PWs) bands (ev): -15.1470 -15.1470 -9.0272 -9.0272 -3.8567 -3.8567 -2.4625 -2.4625 -2.3754 -2.3754 2.5807 2.5807 2.9494 2.9494 3.1151 3.1151 9.5998 9.5998 9.6690 9.6690 9.8709 9.8709 11.2066 11.2066 k = 0.2109 0.2109 0.2109 ( 6430 PWs) bands (ev): -15.1424 -15.1424 -9.0237 -9.0237 -3.8676 -3.8676 -2.4749 -2.4749 -2.3928 -2.3928 2.5722 2.5722 2.9351 2.9351 3.0871 3.0871 9.6975 9.6975 9.7723 9.7723 9.9528 9.9528 11.1678 11.1678 k = 0.2188 0.2187 0.2187 ( 6430 PWs) bands (ev): -15.1378 -15.1378 -9.0198 -9.0198 -3.8787 -3.8787 -2.4874 -2.4874 -2.4109 -2.4109 2.5630 2.5630 2.9227 2.9227 3.0583 3.0583 9.7952 9.7952 9.8761 9.8761 10.0290 10.0290 11.1269 11.1269 k = 0.2266 0.2266 0.2266 ( 6430 PWs) bands (ev): -15.1332 -15.1332 -9.0157 -9.0157 -3.8901 -3.8901 -2.4997 -2.4997 -2.4296 -2.4296 2.5524 2.5524 2.9125 2.9125 3.0289 3.0289 9.8923 9.8923 9.9798 9.9798 10.0965 10.0965 11.0708 11.0708 k = 0.2344 0.2344 0.2344 ( 6430 PWs) bands (ev): -15.1285 -15.1285 -9.0112 -9.0112 -3.9015 -3.9015 -2.5118 -2.5118 -2.4486 -2.4486 2.5401 2.5401 2.9043 2.9043 2.9989 2.9989 9.9883 9.9883 10.0829 10.0829 10.1509 10.1509 11.0000 11.0000 k = 0.2422 0.2422 0.2422 ( 6424 PWs) bands (ev): -15.1239 -15.1239 -9.0065 -9.0065 -3.9131 -3.9131 -2.5238 -2.5238 -2.4680 -2.4680 2.5258 2.5258 2.8979 2.8979 2.9684 2.9684 10.0822 10.0822 10.1848 10.1848 10.1862 10.1862 10.9426 10.9426 k = 0.2500 0.2500 0.2500 ( 6430 PWs) bands (ev): -15.1193 -15.1193 -9.0015 -9.0015 -3.9247 -3.9247 -2.5356 -2.5356 -2.4874 -2.4874 2.5096 2.5096 2.8928 2.8928 2.9374 2.9374 10.1706 10.1706 10.1995 10.1995 10.2845 10.2845 10.9147 10.9147 k = 0.2578 0.2578 0.2578 ( 6421 PWs) bands (ev): -15.1147 -15.1147 -8.9964 -8.9964 -3.9364 -3.9364 -2.5471 -2.5471 -2.5067 -2.5067 2.4913 2.4913 2.8886 2.8886 2.9060 2.9060 10.1788 10.1788 10.2640 10.2640 10.3811 10.3811 10.9202 10.9202 k = 0.2656 0.2656 0.2656 ( 6433 PWs) bands (ev): -15.1102 -15.1102 -8.9910 -8.9910 -3.9479 -3.9479 -2.5584 -2.5584 -2.5258 -2.5258 2.4713 2.4713 2.8743 2.8743 2.8846 2.8846 10.1453 10.1453 10.3467 10.3467 10.4733 10.4733 10.9541 10.9541 k = 0.2734 0.2734 0.2734 ( 6424 PWs) bands (ev): -15.1057 -15.1057 -8.9855 -8.9855 -3.9593 -3.9593 -2.5694 -2.5694 -2.5445 -2.5445 2.4497 2.4497 2.8424 2.8424 2.8800 2.8800 10.1015 10.1015 10.4242 10.4242 10.5596 10.5596 11.0077 11.0077 k = 0.2812 0.2812 0.2812 ( 6412 PWs) bands (ev): -15.1013 -15.1013 -8.9798 -8.9798 -3.9706 -3.9706 -2.5802 -2.5802 -2.5627 -2.5627 2.4267 2.4267 2.8103 2.8103 2.8744 2.8744 10.0554 10.0554 10.4953 10.4953 10.6383 10.6383 11.0729 11.0729 k = 0.2891 0.2891 0.2891 ( 6415 PWs) bands (ev): -15.0969 -15.0969 -8.9740 -8.9740 -3.9816 -3.9816 -2.5905 -2.5905 -2.5803 -2.5803 2.4025 2.4025 2.7781 2.7781 2.8670 2.8670 10.0125 10.0125 10.5594 10.5594 10.7083 10.7083 11.1412 11.1412 k = 0.2969 0.2969 0.2969 ( 6397 PWs) bands (ev): -15.0926 -15.0926 -8.9682 -8.9682 -3.9924 -3.9924 -2.6006 -2.6006 -2.5971 -2.5971 2.3775 2.3775 2.7460 2.7460 2.8574 2.8574 9.9762 9.9762 10.6164 10.6164 10.7690 10.7690 11.2042 11.2042 k = 0.3047 0.3047 0.3047 ( 6397 PWs) bands (ev): -15.0884 -15.0884 -8.9624 -8.9624 -4.0028 -4.0028 -2.6130 -2.6130 -2.6103 -2.6103 2.3517 2.3517 2.7139 2.7139 2.8453 2.8453 9.9486 9.9486 10.6672 10.6672 10.8212 10.8212 11.2633 11.2633 k = 0.3125 0.3125 0.3125 ( 6400 PWs) bands (ev): -15.0843 -15.0843 -8.9565 -8.9565 -4.0128 -4.0128 -2.6281 -2.6281 -2.6196 -2.6196 2.3254 2.3254 2.6821 2.6821 2.8302 2.8302 9.9310 9.9310 10.7127 10.7127 10.8668 10.8668 11.3243 11.3243 k = 0.3203 0.3203 0.3203 ( 6400 PWs) bands (ev): -15.0803 -15.0803 -8.9507 -8.9507 -4.0224 -4.0224 -2.6421 -2.6421 -2.6286 -2.6286 2.2987 2.2987 2.6506 2.6506 2.8120 2.8120 9.9241 9.9241 10.7544 10.7544 10.9077 10.9077 11.3883 11.3883 k = 0.3281 0.3281 0.3281 ( 6412 PWs) bands (ev): -15.0764 -15.0764 -8.9450 -8.9450 -4.0315 -4.0315 -2.6550 -2.6550 -2.6371 -2.6371 2.2719 2.2719 2.6194 2.6194 2.7906 2.7906 9.9284 9.9284 10.7935 10.7935 10.9458 10.9458 11.4545 11.4545 k = 0.3359 0.3359 0.3359 ( 6412 PWs) bands (ev): -15.0726 -15.0726 -8.9394 -8.9394 -4.0402 -4.0402 -2.6669 -2.6669 -2.6453 -2.6453 2.2449 2.2449 2.5888 2.5888 2.7662 2.7662 9.9440 9.9440 10.8311 10.8311 10.9824 10.9824 11.5219 11.5219 k = 0.3438 0.3437 0.3437 ( 6413 PWs) bands (ev): -15.0690 -15.0690 -8.9339 -8.9339 -4.0483 -4.0483 -2.6776 -2.6776 -2.6531 -2.6531 2.2180 2.2180 2.5588 2.5588 2.7388 2.7388 9.9707 9.9707 10.8680 10.8680 11.0184 11.0184 11.5894 11.5894 k = 0.3516 0.3516 0.3516 ( 6407 PWs) bands (ev): -15.0655 -15.0655 -8.9285 -8.9285 -4.0559 -4.0559 -2.6872 -2.6872 -2.6604 -2.6604 2.1912 2.1912 2.5295 2.5295 2.7088 2.7088 10.0084 10.0084 10.9047 10.9047 11.0544 11.0544 11.6561 11.6561 k = 0.3594 0.3594 0.3594 ( 6401 PWs) bands (ev): -15.0621 -15.0621 -8.9234 -8.9234 -4.0630 -4.0630 -2.6957 -2.6957 -2.6674 -2.6674 2.1647 2.1647 2.5011 2.5011 2.6764 2.6764 10.0565 10.0565 10.9416 10.9416 11.0906 11.0906 11.7215 11.7215 k = 0.3672 0.3672 0.3672 ( 6404 PWs) bands (ev): -15.0588 -15.0588 -8.9184 -8.9184 -4.0695 -4.0695 -2.7030 -2.7030 -2.6740 -2.6740 2.1385 2.1385 2.4735 2.4735 2.6421 2.6421 10.1146 10.1146 10.9788 10.9788 11.1270 11.1270 11.7849 11.7849 k = 0.3750 0.3750 0.3750 ( 6422 PWs) bands (ev): -15.0558 -15.0558 -8.9137 -8.9137 -4.0755 -4.0755 -2.7093 -2.7093 -2.6801 -2.6801 2.1127 2.1127 2.4469 2.4469 2.6064 2.6064 10.1820 10.1820 11.0163 11.0163 11.1637 11.1637 11.8459 11.8459 k = 0.3828 0.3828 0.3828 ( 6422 PWs) bands (ev): -15.0528 -15.0528 -8.9092 -8.9092 -4.0809 -4.0809 -2.7145 -2.7145 -2.6859 -2.6859 2.0874 2.0874 2.4214 2.4214 2.5698 2.5698 10.2579 10.2579 11.0540 11.0540 11.2005 11.2005 11.9042 11.9042 k = 0.3906 0.3906 0.3906 ( 6422 PWs) bands (ev): -15.0501 -15.0501 -8.9050 -8.9050 -4.0858 -4.0858 -2.7188 -2.7188 -2.6912 -2.6912 2.0627 2.0627 2.3971 2.3971 2.5328 2.5328 10.3415 10.3415 11.0919 11.0919 11.2372 11.2372 11.9593 11.9593 k = 0.3984 0.3984 0.3984 ( 6428 PWs) bands (ev): -15.0475 -15.0475 -8.9011 -8.9011 -4.0902 -4.0902 -2.7222 -2.7222 -2.6961 -2.6961 2.0387 2.0387 2.3741 2.3741 2.4960 2.4960 10.4317 10.4317 11.1296 11.1296 11.2734 11.2734 12.0111 12.0111 k = 0.4062 0.4062 0.4062 ( 6422 PWs) bands (ev): -15.0450 -15.0450 -8.8974 -8.8974 -4.0942 -4.0942 -2.7248 -2.7248 -2.7007 -2.7007 2.0154 2.0154 2.3525 2.3525 2.4600 2.4600 10.5275 10.5275 11.1669 11.1669 11.3089 11.3089 12.0592 12.0592 k = 0.4141 0.4141 0.4141 ( 6404 PWs) bands (ev): -15.0428 -15.0428 -8.8940 -8.8940 -4.0976 -4.0976 -2.7266 -2.7266 -2.7049 -2.7049 1.9930 1.9930 2.3322 2.3322 2.4251 2.4251 10.6278 10.6278 11.2036 11.2036 11.3434 11.3434 12.1033 12.1033 k = 0.4219 0.4219 0.4219 ( 6404 PWs) bands (ev): -15.0407 -15.0407 -8.8909 -8.8909 -4.1006 -4.1006 -2.7278 -2.7278 -2.7086 -2.7086 1.9716 1.9716 2.3135 2.3135 2.3920 2.3920 10.7311 10.7311 11.2392 11.2392 11.3763 11.3763 12.1430 12.1430 k = 0.4297 0.4297 0.4297 ( 6410 PWs) bands (ev): -15.0388 -15.0388 -8.8881 -8.8881 -4.1032 -4.1032 -2.7285 -2.7285 -2.7120 -2.7120 1.9513 1.9513 2.2963 2.2963 2.3611 2.3611 10.8359 10.8359 11.2737 11.2737 11.4074 11.4074 12.1778 12.1778 k = 0.4375 0.4375 0.4375 ( 6398 PWs) bands (ev): -15.0371 -15.0371 -8.8856 -8.8856 -4.1055 -4.1055 -2.7288 -2.7288 -2.7151 -2.7151 1.9323 1.9323 2.2808 2.2808 2.3326 2.3326 10.9404 10.9404 11.3067 11.3067 11.4364 11.4364 12.2073 12.2073 k = 0.4453 0.4453 0.4453 ( 6407 PWs) bands (ev): -15.0356 -15.0356 -8.8834 -8.8834 -4.1073 -4.1073 -2.7287 -2.7287 -2.7177 -2.7177 1.9148 1.9148 2.2670 2.2670 2.3070 2.3070 11.0423 11.0423 11.3383 11.3383 11.4628 11.4628 12.2310 12.2310 k = 0.4531 0.4531 0.4531 ( 6392 PWs) bands (ev): -15.0343 -15.0343 -8.8815 -8.8815 -4.1089 -4.1089 -2.7284 -2.7284 -2.7200 -2.7200 1.8990 1.8990 2.2549 2.2549 2.2845 2.2845 11.1386 11.1386 11.3691 11.3691 11.4865 11.4865 12.2485 12.2485 k = 0.4609 0.4609 0.4609 ( 6386 PWs) bands (ev): -15.0332 -15.0332 -8.8799 -8.8799 -4.1102 -4.1102 -2.7279 -2.7279 -2.7219 -2.7219 1.8851 1.8851 2.2446 2.2446 2.2652 2.2652 11.2250 11.2250 11.4006 11.4006 11.5069 11.5069 12.2597 12.2597 k = 0.4688 0.4687 0.4687 ( 6395 PWs) bands (ev): -15.0323 -15.0323 -8.8786 -8.8786 -4.1112 -4.1112 -2.7275 -2.7275 -2.7235 -2.7235 1.8734 1.8734 2.2361 2.2361 2.2493 2.2493 11.2951 11.2951 11.4357 11.4357 11.5241 11.5241 12.2649 12.2649 k = 0.4766 0.4766 0.4766 ( 6401 PWs) bands (ev): -15.0315 -15.0315 -8.8776 -8.8776 -4.1120 -4.1120 -2.7270 -2.7270 -2.7247 -2.7247 1.8640 1.8640 2.2295 2.2295 2.2369 2.2369 11.3434 11.3434 11.4761 11.4761 11.5376 11.5376 12.2653 12.2653 k = 0.4844 0.4844 0.4844 ( 6413 PWs) bands (ev): -15.0310 -15.0310 -8.8769 -8.8769 -4.1125 -4.1125 -2.7266 -2.7266 -2.7256 -2.7256 1.8572 1.8572 2.2247 2.2247 2.2280 2.2280 11.3716 11.3716 11.5160 11.5160 11.5474 11.5474 12.2626 12.2626 k = 0.4922 0.4922 0.4922 ( 6449 PWs) bands (ev): -15.0307 -15.0307 -8.8764 -8.8764 -4.1128 -4.1128 -2.7264 -2.7264 -2.7261 -2.7261 1.8530 1.8530 2.2219 2.2219 2.2227 2.2227 11.3859 11.3859 11.5448 11.5448 11.5533 11.5533 12.2595 12.2595 k = 0.5000 0.5000 0.5000 ( 6488 PWs) bands (ev): -15.0306 -15.0306 -8.8763 -8.8763 -4.1129 -4.1129 -2.7263 -2.7263 -2.7263 -2.7263 1.8516 1.8516 2.2209 2.2209 2.2209 2.2209 11.3903 11.3903 11.5553 11.5553 11.5553 11.5553 12.2581 12.2581 k = 0.5000 0.5000 0.5000 ( 6488 PWs) bands (ev): -15.0306 -15.0306 -8.8763 -8.8763 -4.1129 -4.1129 -2.7263 -2.7263 -2.7263 -2.7263 1.8516 1.8516 2.2209 2.2209 2.2209 2.2209 11.3903 11.3903 11.5553 11.5553 11.5553 11.5553 12.2581 12.2581 k = 0.4904 0.5000 0.4904 ( 6444 PWs) bands (ev): -15.0307 -15.0307 -8.8764 -8.8764 -4.1128 -4.1128 -2.7266 -2.7266 -2.7260 -2.7260 1.8530 1.8530 2.2219 2.2219 2.2227 2.2227 11.3859 11.3859 11.5452 11.5452 11.5527 11.5527 12.2594 12.2594 k = 0.4808 0.5000 0.4808 ( 6412 PWs) bands (ev): -15.0310 -15.0310 -8.8769 -8.8769 -4.1125 -4.1125 -2.7273 -2.7273 -2.7249 -2.7249 1.8573 1.8573 2.2249 2.2249 2.2280 2.2280 11.3719 11.3719 11.5167 11.5167 11.5456 11.5456 12.2620 12.2620 k = 0.4712 0.5000 0.4712 ( 6408 PWs) bands (ev): -15.0315 -15.0315 -8.8776 -8.8776 -4.1120 -4.1120 -2.7286 -2.7286 -2.7232 -2.7232 1.8642 1.8642 2.2299 2.2299 2.2368 2.2368 11.3462 11.3462 11.4741 11.4741 11.5350 11.5350 12.2620 12.2620 k = 0.4615 0.5000 0.4615 ( 6392 PWs) bands (ev): -15.0323 -15.0323 -8.8786 -8.8786 -4.1112 -4.1112 -2.7302 -2.7302 -2.7207 -2.7207 1.8737 1.8737 2.2368 2.2368 2.2490 2.2490 11.3056 11.3056 11.4229 11.4229 11.5224 11.5224 12.2551 12.2551 k = 0.4519 0.5000 0.4519 ( 6388 PWs) bands (ev): -15.0332 -15.0332 -8.8799 -8.8799 -4.1102 -4.1102 -2.7323 -2.7323 -2.7176 -2.7176 1.8857 1.8857 2.2457 2.2457 2.2648 2.2648 11.2485 11.2485 11.3676 11.3676 11.5093 11.5093 12.2374 12.2374 k = 0.4423 0.5000 0.4423 ( 6396 PWs) bands (ev): -15.0343 -15.0343 -8.8815 -8.8815 -4.1090 -4.1090 -2.7347 -2.7347 -2.7137 -2.7137 1.8998 1.8998 2.2564 2.2564 2.2839 2.2839 11.1767 11.1767 11.3094 11.3094 11.4963 11.4963 12.2063 12.2063 k = 0.4327 0.5000 0.4327 ( 6404 PWs) bands (ev): -15.0356 -15.0356 -8.8834 -8.8834 -4.1076 -4.1076 -2.7374 -2.7374 -2.7091 -2.7091 1.9161 1.9161 2.2689 2.2689 2.3064 2.3064 11.0943 11.0943 11.2471 11.2471 11.4835 11.4835 12.1605 12.1605 k = 0.4231 0.5000 0.4231 ( 6408 PWs) bands (ev): -15.0371 -15.0371 -8.8856 -8.8856 -4.1059 -4.1059 -2.7402 -2.7402 -2.7038 -2.7038 1.9340 1.9340 2.2831 2.2831 2.3321 2.3321 11.0051 11.0051 11.1801 11.1801 11.4708 11.4708 12.1003 12.1003 k = 0.4135 0.5000 0.4135 ( 6418 PWs) bands (ev): -15.0388 -15.0388 -8.8881 -8.8881 -4.1039 -4.1039 -2.7431 -2.7431 -2.6977 -2.6977 1.9536 1.9536 2.2989 2.2989 2.3609 2.3609 10.9119 10.9119 11.1084 11.1084 11.4580 11.4580 12.0274 12.0274 k = 0.4038 0.5000 0.4038 ( 6426 PWs) bands (ev): -15.0407 -15.0407 -8.8908 -8.8908 -4.1016 -4.1016 -2.7459 -2.7459 -2.6909 -2.6909 1.9744 1.9744 2.3161 2.3161 2.3927 2.3927 10.8165 10.8165 11.0328 11.0328 11.4449 11.4449 11.9442 11.9442 k = 0.3942 0.5000 0.3942 ( 6422 PWs) bands (ev): -15.0427 -15.0427 -8.8939 -8.8939 -4.0991 -4.0991 -2.7487 -2.7487 -2.6833 -2.6833 1.9962 1.9962 2.3347 2.3347 2.4273 2.4273 10.7204 10.7204 10.9543 10.9543 11.4315 11.4315 11.8533 11.8533 k = 0.3846 0.5000 0.3846 ( 6422 PWs) bands (ev): -15.0449 -15.0449 -8.8972 -8.8972 -4.0962 -4.0962 -2.7512 -2.7512 -2.6750 -2.6750 2.0189 2.0189 2.3543 2.3543 2.4644 2.4644 10.6246 10.6246 10.8740 10.8740 11.4176 11.4176 11.7571 11.7571 k = 0.3750 0.5000 0.3750 ( 6416 PWs) bands (ev): -15.0473 -15.0473 -8.9007 -8.9007 -4.0930 -4.0930 -2.7534 -2.7534 -2.6659 -2.6659 2.0423 2.0423 2.3749 2.3749 2.5037 2.5037 10.5302 10.5302 10.7930 10.7930 11.4032 11.4032 11.6573 11.6573 k = 0.3654 0.5000 0.3654 ( 6422 PWs) bands (ev): -15.0498 -15.0498 -8.9046 -8.9046 -4.0895 -4.0895 -2.7552 -2.7552 -2.6561 -2.6561 2.0661 2.0661 2.3961 2.3961 2.5451 2.5451 10.4379 10.4379 10.7124 10.7124 11.3882 11.3882 11.5553 11.5553 k = 0.3558 0.5000 0.3558 ( 6422 PWs) bands (ev): -15.0524 -15.0524 -8.9086 -8.9086 -4.0856 -4.0856 -2.7564 -2.7564 -2.6454 -2.6454 2.0903 2.0903 2.4177 2.4177 2.5880 2.5880 10.3485 10.3485 10.6333 10.6333 11.3715 11.3715 11.4533 11.4533 k = 0.3462 0.5000 0.3462 ( 6418 PWs) bands (ev): -15.0552 -15.0552 -8.9130 -8.9130 -4.0813 -4.0813 -2.7571 -2.7571 -2.6341 -2.6341 2.1146 2.1146 2.4395 2.4395 2.6322 2.6322 10.2627 10.2627 10.5565 10.5565 11.3339 11.3339 11.3714 11.3714 k = 0.3365 0.5000 0.3365 ( 6414 PWs) bands (ev): -15.0581 -15.0581 -8.9175 -8.9175 -4.0767 -4.0767 -2.7571 -2.7571 -2.6219 -2.6219 2.1389 2.1389 2.4613 2.4613 2.6772 2.6772 10.1811 10.1811 10.4830 10.4830 11.2375 11.2375 11.3480 11.3480 k = 0.3269 0.5000 0.3269 ( 6410 PWs) bands (ev): -15.0611 -15.0611 -8.9223 -8.9223 -4.0717 -4.0717 -2.7564 -2.7564 -2.6091 -2.6091 2.1630 2.1630 2.4828 2.4828 2.7226 2.7226 10.1043 10.1043 10.4136 10.4136 11.1343 11.1343 11.3317 11.3317 k = 0.3173 0.5000 0.3173 ( 6402 PWs) bands (ev): -15.0642 -15.0642 -8.9274 -8.9274 -4.0662 -4.0662 -2.7549 -2.7549 -2.5955 -2.5955 2.1868 2.1868 2.5039 2.5039 2.7680 2.7680 10.0329 10.0329 10.3490 10.3490 11.0311 11.0311 11.3162 11.3162 k = 0.3077 0.5000 0.3077 ( 6414 PWs) bands (ev): -15.0674 -15.0674 -8.9326 -8.9326 -4.0604 -4.0604 -2.7525 -2.7525 -2.5812 -2.5812 2.2100 2.2100 2.5243 2.5243 2.8130 2.8130 9.9673 9.9673 10.2898 10.2898 10.9287 10.9287 11.3011 11.3011 k = 0.2981 0.5000 0.2981 ( 6418 PWs) bands (ev): -15.0707 -15.0707 -8.9380 -8.9380 -4.0541 -4.0541 -2.7493 -2.7493 -2.5662 -2.5662 2.2324 2.2324 2.5439 2.5439 2.8571 2.8571 9.9082 9.9082 10.2366 10.2366 10.8275 10.8275 11.2863 11.2863 k = 0.2885 0.5000 0.2885 ( 6406 PWs) bands (ev): -15.0741 -15.0741 -8.9435 -8.9435 -4.0474 -4.0474 -2.7451 -2.7451 -2.5506 -2.5506 2.2537 2.2537 2.5628 2.5628 2.9000 2.9000 9.8560 9.8560 10.1899 10.1899 10.7278 10.7278 11.2720 11.2720 k = 0.2788 0.5000 0.2788 ( 6406 PWs) bands (ev): -15.0775 -15.0775 -8.9493 -8.9493 -4.0403 -4.0403 -2.7400 -2.7400 -2.5344 -2.5344 2.2735 2.2735 2.5810 2.5810 2.9412 2.9412 9.8111 9.8111 10.1499 10.1499 10.6299 10.6299 11.2583 11.2583 k = 0.2692 0.5000 0.2692 ( 6402 PWs) bands (ev): -15.0809 -15.0809 -8.9551 -8.9551 -4.0328 -4.0328 -2.7341 -2.7341 -2.5176 -2.5176 2.2914 2.2914 2.5986 2.5986 2.9804 2.9804 9.7740 9.7740 10.1171 10.1171 10.5339 10.5339 11.2451 11.2451 k = 0.2596 0.5000 0.2596 ( 6400 PWs) bands (ev): -15.0844 -15.0844 -8.9611 -8.9611 -4.0249 -4.0249 -2.7272 -2.7272 -2.5003 -2.5003 2.3071 2.3071 2.6158 2.6158 3.0172 3.0172 9.7449 9.7449 10.0914 10.0914 10.4402 10.4402 11.2328 11.2328 k = 0.2500 0.5000 0.2500 ( 6424 PWs) bands (ev): -15.0879 -15.0879 -8.9671 -8.9671 -4.0167 -4.0167 -2.7194 -2.7194 -2.4825 -2.4825 2.3199 2.3199 2.6329 2.6329 3.0513 3.0513 9.7241 9.7241 10.0727 10.0727 10.3491 10.3491 11.2212 11.2212 k = 0.2404 0.5000 0.2404 ( 6400 PWs) bands (ev): -15.0914 -15.0914 -8.9732 -8.9732 -4.0081 -4.0081 -2.7107 -2.7107 -2.4642 -2.4642 2.3296 2.3296 2.6501 2.6501 3.0825 3.0825 9.7120 9.7120 10.0604 10.0604 10.2615 10.2615 11.2107 11.2107 k = 0.2308 0.5000 0.2308 ( 6402 PWs) bands (ev): -15.0948 -15.0948 -8.9794 -8.9794 -3.9992 -3.9992 -2.7013 -2.7013 -2.4456 -2.4456 2.3356 2.3356 2.6677 2.6677 3.1107 3.1107 9.7086 9.7086 10.0520 10.0520 10.1799 10.1799 11.2012 11.2012 k = 0.2212 0.5000 0.2212 ( 6406 PWs) bands (ev): -15.0983 -15.0983 -8.9856 -8.9856 -3.9900 -3.9900 -2.6910 -2.6910 -2.4266 -2.4266 2.3378 2.3378 2.6860 2.6860 3.1357 3.1357 9.7141 9.7141 10.0346 10.0346 10.1171 10.1171 11.1930 11.1930 k = 0.2115 0.5000 0.2115 ( 6410 PWs) bands (ev): -15.1017 -15.1017 -8.9918 -8.9918 -3.9805 -3.9805 -2.6801 -2.6801 -2.4074 -2.4074 2.3360 2.3360 2.7049 2.7049 3.1575 3.1575 9.7284 9.7284 9.9809 9.9809 10.1001 10.1001 11.1861 11.1861 k = 0.2019 0.5000 0.2019 ( 6410 PWs) bands (ev): -15.1051 -15.1051 -8.9979 -8.9979 -3.9708 -3.9708 -2.6686 -2.6686 -2.3879 -2.3879 2.3303 2.3303 2.7244 2.7244 3.1760 3.1760 9.7514 9.7514 9.9088 9.9088 10.1107 10.1107 11.1806 11.1806 k = 0.1923 0.5000 0.1923 ( 6394 PWs) bands (ev): -15.1084 -15.1084 -9.0040 -9.0040 -3.9610 -3.9610 -2.6565 -2.6565 -2.3684 -2.3684 2.3208 2.3208 2.7445 2.7445 3.1914 3.1914 9.7828 9.7828 9.8352 9.8352 10.1319 10.1319 11.1767 11.1767 k = 0.1827 0.5000 0.1827 ( 6404 PWs) bands (ev): -15.1117 -15.1117 -9.0100 -9.0100 -3.9510 -3.9510 -2.6440 -2.6440 -2.3488 -2.3488 2.3079 2.3079 2.7650 2.7650 3.2038 3.2038 9.7616 9.7616 9.8242 9.8242 10.1597 10.1597 11.1744 11.1744 k = 0.1731 0.5000 0.1731 ( 6404 PWs) bands (ev): -15.1149 -15.1149 -9.0159 -9.0159 -3.9410 -3.9410 -2.6312 -2.6312 -2.3293 -2.3293 2.2918 2.2918 2.7855 2.7855 3.2133 3.2133 9.6919 9.6919 9.8722 9.8722 10.1923 10.1923 11.1739 11.1739 k = 0.1635 0.5000 0.1635 ( 6410 PWs) bands (ev): -15.1179 -15.1179 -9.0216 -9.0216 -3.9311 -3.9311 -2.6181 -2.6181 -2.3099 -2.3099 2.2731 2.2731 2.8058 2.8058 3.2204 3.2204 9.6249 9.6249 9.9283 9.9283 10.2284 10.2284 11.1752 11.1752 k = 0.1538 0.5000 0.1538 ( 6418 PWs) bands (ev): -15.1209 -15.1209 -9.0272 -9.0272 -3.9211 -3.9211 -2.6050 -2.6050 -2.2907 -2.2907 2.2522 2.2522 2.8257 2.8257 3.2253 3.2253 9.5609 9.5609 9.9917 9.9917 10.2670 10.2670 11.1784 11.1784 k = 0.1442 0.5000 0.1442 ( 6408 PWs) bands (ev): -15.1237 -15.1237 -9.0326 -9.0326 -3.9114 -3.9114 -2.5918 -2.5918 -2.2719 -2.2719 2.2295 2.2295 2.8448 2.8448 3.2282 3.2282 9.5001 9.5001 10.0620 10.0620 10.3067 10.3067 11.1837 11.1837 k = 0.1346 0.5000 0.1346 ( 6408 PWs) bands (ev): -15.1264 -15.1264 -9.0378 -9.0378 -3.9018 -3.9018 -2.5787 -2.5787 -2.2534 -2.2534 2.2055 2.2055 2.8629 2.8629 3.2297 3.2297 9.4428 9.4428 10.1384 10.1384 10.3465 10.3465 11.1910 11.1910 k = 0.1250 0.5000 0.1250 ( 6412 PWs) bands (ev): -15.1290 -15.1290 -9.0427 -9.0427 -3.8925 -3.8925 -2.5659 -2.5659 -2.2355 -2.2355 2.1807 2.1807 2.8797 2.8797 3.2301 3.2301 9.3889 9.3889 10.2203 10.2203 10.3853 10.3853 11.2005 11.2005 k = 0.1154 0.5000 0.1154 ( 6404 PWs) bands (ev): -15.1314 -15.1314 -9.0474 -9.0474 -3.8835 -3.8835 -2.5534 -2.5534 -2.2183 -2.2183 2.1556 2.1556 2.8950 2.8950 3.2298 3.2298 9.3387 9.3387 10.3070 10.3070 10.4221 10.4221 11.2121 11.2121 k = 0.1058 0.5000 0.1058 ( 6408 PWs) bands (ev): -15.1337 -15.1337 -9.0518 -9.0518 -3.8750 -3.8750 -2.5414 -2.5414 -2.2019 -2.2019 2.1306 2.1306 2.9086 2.9086 3.2292 3.2292 9.2921 9.2921 10.3975 10.3975 10.4565 10.4565 11.2258 11.2258 k = 0.0962 0.5000 0.0962 ( 6400 PWs) bands (ev): -15.1358 -15.1358 -9.0558 -9.0558 -3.8669 -3.8669 -2.5300 -2.5300 -2.1863 -2.1863 2.1061 2.1061 2.9204 2.9204 3.2284 3.2284 9.2493 9.2493 10.4822 10.4822 10.4964 10.4964 11.2417 11.2417 k = 0.0865 0.5000 0.0865 ( 6420 PWs) bands (ev): -15.1377 -15.1377 -9.0596 -9.0596 -3.8594 -3.8594 -2.5194 -2.5194 -2.1717 -2.1717 2.0825 2.0825 2.9302 2.9302 3.2279 3.2279 9.2103 9.2103 10.5129 10.5129 10.5887 10.5887 11.2595 11.2595 k = 0.0769 0.5000 0.0769 ( 6422 PWs) bands (ev): -15.1395 -15.1395 -9.0630 -9.0630 -3.8525 -3.8525 -2.5095 -2.5095 -2.1583 -2.1583 2.0603 2.0603 2.9382 2.9382 3.2278 3.2278 9.1753 9.1753 10.5366 10.5366 10.6853 10.6853 11.2792 11.2792 k = 0.0673 0.5000 0.0673 ( 6426 PWs) bands (ev): -15.1410 -15.1410 -9.0661 -9.0661 -3.8462 -3.8462 -2.5005 -2.5005 -2.1461 -2.1461 2.0398 2.0398 2.9445 2.9445 3.2280 3.2280 9.1442 9.1442 10.5566 10.5566 10.7817 10.7817 11.3004 11.3004 k = 0.0577 0.5000 0.0577 ( 6430 PWs) bands (ev): -15.1424 -15.1424 -9.0687 -9.0687 -3.8407 -3.8407 -2.4926 -2.4926 -2.1353 -2.1353 2.0214 2.0214 2.9492 2.9492 3.2287 3.2287 9.1172 9.1172 10.5731 10.5731 10.8761 10.8761 11.3227 11.3227 k = 0.0481 0.5000 0.0481 ( 6430 PWs) bands (ev): -15.1435 -15.1435 -9.0710 -9.0710 -3.8359 -3.8359 -2.4857 -2.4857 -2.1260 -2.1260 2.0052 2.0052 2.9525 2.9525 3.2296 3.2296 9.0942 9.0942 10.5864 10.5864 10.9664 10.9664 11.3454 11.3454 k = 0.0385 0.5000 0.0385 ( 6432 PWs) bands (ev): -15.1445 -15.1445 -9.0729 -9.0729 -3.8319 -3.8319 -2.4800 -2.4800 -2.1182 -2.1182 1.9916 1.9916 2.9547 2.9547 3.2307 3.2307 9.0754 9.0754 10.5968 10.5968 11.0500 11.0500 11.3674 11.3674 k = 0.0288 0.5000 0.0288 ( 6432 PWs) bands (ev): -15.1452 -15.1452 -9.0744 -9.0744 -3.8288 -3.8288 -2.4755 -2.4755 -2.1121 -2.1121 1.9808 1.9808 2.9561 2.9561 3.2317 3.2317 9.0607 9.0607 10.6046 10.6046 11.1234 11.1234 11.3875 11.3875 k = 0.0192 0.5000 0.0192 ( 6444 PWs) bands (ev): -15.1458 -15.1458 -9.0755 -9.0755 -3.8265 -3.8265 -2.4723 -2.4723 -2.1076 -2.1076 1.9730 1.9730 2.9570 2.9570 3.2326 3.2326 9.0502 9.0502 10.6101 10.6101 11.1821 11.1821 11.4040 11.4040 k = 0.0096 0.5000 0.0096 ( 6432 PWs) bands (ev): -15.1461 -15.1461 -9.0761 -9.0761 -3.8252 -3.8252 -2.4703 -2.4703 -2.1049 -2.1049 1.9683 1.9683 2.9574 2.9574 3.2331 3.2331 9.0439 9.0439 10.6132 10.6132 11.2206 11.2206 11.4150 11.4150 k = 0.0000 0.5000-0.0000 ( 6432 PWs) bands (ev): -15.1462 -15.1462 -9.0763 -9.0763 -3.8247 -3.8247 -2.4696 -2.4696 -2.1040 -2.1040 1.9667 1.9667 2.9575 2.9575 3.2333 3.2333 9.0417 9.0417 10.6143 10.6143 11.2341 11.2341 11.4189 11.4189 k = 0.5000 0.5000-0.0000 ( 6416 PWs) bands (ev): -15.0865 -15.0865 -8.9547 -8.9547 -4.1156 -4.1156 -2.9817 -2.9817 -2.2631 -2.2631 2.6386 2.6386 2.8692 2.8692 3.3586 3.3586 8.5455 8.5455 8.6778 8.6778 10.3688 10.3688 10.4045 10.4045 k = 0.5000 0.5000 0.0135 ( 6416 PWs) bands (ev): -15.0864 -15.0864 -8.9546 -8.9546 -4.1155 -4.1155 -2.9812 -2.9812 -2.2641 -2.2641 2.6371 2.6371 2.8680 2.8680 3.3558 3.3558 8.5503 8.5503 8.6829 8.6829 10.3699 10.3699 10.4057 10.4057 k = 0.5000 0.5000 0.0270 ( 6404 PWs) bands (ev): -15.0861 -15.0861 -8.9541 -8.9541 -4.1152 -4.1152 -2.9800 -2.9800 -2.2673 -2.2673 2.6328 2.6328 2.8643 2.8643 3.3474 3.3474 8.5646 8.5646 8.6982 8.6982 10.3735 10.3735 10.4091 10.4091 k = 0.5000 0.5000 0.0405 ( 6396 PWs) bands (ev): -15.0856 -15.0856 -8.9535 -8.9535 -4.1148 -4.1148 -2.9779 -2.9779 -2.2726 -2.2726 2.6257 2.6257 2.8583 2.8583 3.3337 3.3337 8.5883 8.5883 8.7235 8.7235 10.3793 10.3793 10.4148 10.4148 k = 0.5000 0.5000 0.0541 ( 6400 PWs) bands (ev): -15.0849 -15.0849 -8.9525 -8.9525 -4.1142 -4.1142 -2.9750 -2.9750 -2.2798 -2.2798 2.6158 2.6158 2.8498 2.8498 3.3147 3.3147 8.6213 8.6213 8.7587 8.7587 10.3875 10.3875 10.4228 10.4228 k = 0.5000 0.5000 0.0676 ( 6400 PWs) bands (ev): -15.0840 -15.0840 -8.9513 -8.9513 -4.1135 -4.1135 -2.9713 -2.9713 -2.2891 -2.2891 2.6032 2.6032 2.8391 2.8391 3.2909 3.2909 8.6637 8.6637 8.8032 8.8032 10.3981 10.3981 10.4331 10.4331 k = 0.5000 0.5000 0.0811 ( 6392 PWs) bands (ev): -15.0830 -15.0830 -8.9498 -8.9498 -4.1126 -4.1126 -2.9668 -2.9668 -2.3001 -2.3001 2.5880 2.5880 2.8262 2.8262 3.2626 3.2626 8.7152 8.7152 8.8567 8.8567 10.4110 10.4110 10.4457 10.4457 k = 0.5000 0.5000 0.0946 ( 6392 PWs) bands (ev): -15.0817 -15.0817 -8.9481 -8.9481 -4.1116 -4.1116 -2.9616 -2.9616 -2.3128 -2.3128 2.5704 2.5704 2.8112 2.8112 3.2302 3.2302 8.7756 8.7756 8.9188 8.9188 10.4262 10.4262 10.4605 10.4605 k = 0.5000 0.5000 0.1081 ( 6384 PWs) bands (ev): -15.0803 -15.0803 -8.9462 -8.9462 -4.1106 -4.1106 -2.9556 -2.9556 -2.3271 -2.3271 2.5503 2.5503 2.7943 2.7943 3.1942 3.1942 8.8448 8.8448 8.9888 8.9888 10.4437 10.4437 10.4775 10.4775 k = 0.5000 0.5000 0.1216 ( 6384 PWs) bands (ev): -15.0788 -15.0788 -8.9440 -8.9440 -4.1094 -4.1094 -2.9490 -2.9490 -2.3428 -2.3428 2.5280 2.5280 2.7755 2.7755 3.1549 3.1549 8.9226 8.9226 9.0661 9.0661 10.4636 10.4636 10.4967 10.4967 k = 0.5000 0.5000 0.1351 ( 6392 PWs) bands (ev): -15.0771 -15.0771 -8.9416 -8.9416 -4.1083 -4.1083 -2.9417 -2.9417 -2.3597 -2.3597 2.5037 2.5037 2.7550 2.7550 3.1130 3.1130 9.0086 9.0086 9.1502 9.1502 10.4858 10.4858 10.5181 10.5181 k = 0.5000 0.5000 0.1486 ( 6400 PWs) bands (ev): -15.0753 -15.0753 -8.9391 -8.9391 -4.1071 -4.1071 -2.9337 -2.9337 -2.3776 -2.3776 2.4775 2.4775 2.7330 2.7330 3.0689 3.0689 9.1028 9.1028 9.2403 9.2403 10.5104 10.5104 10.5417 10.5417 k = 0.5000 0.5000 0.1622 ( 6392 PWs) bands (ev): -15.0733 -15.0733 -8.9364 -8.9364 -4.1060 -4.1060 -2.9253 -2.9253 -2.3965 -2.3965 2.4497 2.4497 2.7097 2.7097 3.0231 3.0231 9.2046 9.2046 9.3360 9.3360 10.5372 10.5372 10.5674 10.5674 k = 0.5000 0.5000 0.1757 ( 6392 PWs) bands (ev): -15.0713 -15.0713 -8.9335 -8.9335 -4.1049 -4.1049 -2.9163 -2.9163 -2.4160 -2.4160 2.4203 2.4203 2.6852 2.6852 2.9759 2.9759 9.3139 9.3139 9.4364 9.4364 10.5664 10.5664 10.5951 10.5951 k = 0.5000 0.5000 0.1892 ( 6400 PWs) bands (ev): -15.0691 -15.0691 -8.9305 -8.9305 -4.1039 -4.1039 -2.9068 -2.9068 -2.4359 -2.4359 2.3898 2.3898 2.6598 2.6598 2.9280 2.9280 9.4303 9.4303 9.5410 9.5410 10.5978 10.5978 10.6249 10.6249 k = 0.5000 0.5000 0.2027 ( 6400 PWs) bands (ev): -15.0669 -15.0669 -8.9274 -8.9274 -4.1030 -4.1030 -2.8969 -2.8969 -2.4562 -2.4562 2.3581 2.3581 2.6335 2.6335 2.8796 2.8796 9.5535 9.5535 9.6491 9.6491 10.6316 10.6316 10.6566 10.6566 k = 0.5000 0.5000 0.2162 ( 6400 PWs) bands (ev): -15.0646 -15.0646 -8.9242 -8.9242 -4.1022 -4.1022 -2.8867 -2.8867 -2.4766 -2.4766 2.3257 2.3257 2.6067 2.6067 2.8311 2.8311 9.6830 9.6830 9.7600 9.7600 10.6677 10.6677 10.6903 10.6903 k = 0.5000 0.5000 0.2297 ( 6416 PWs) bands (ev): -15.0623 -15.0623 -8.9209 -8.9209 -4.1016 -4.1016 -2.8763 -2.8763 -2.4969 -2.4969 2.2926 2.2926 2.5794 2.5794 2.7829 2.7829 9.8184 9.8184 9.8731 9.8731 10.7061 10.7061 10.7259 10.7259 k = 0.5000 0.5000 0.2432 ( 6408 PWs) bands (ev): -15.0599 -15.0599 -8.9176 -8.9176 -4.1011 -4.1011 -2.8656 -2.8656 -2.5170 -2.5170 2.2593 2.2593 2.5520 2.5520 2.7354 2.7354 9.9592 9.9592 9.9876 9.9876 10.7470 10.7470 10.7632 10.7632 k = 0.5000 0.5000 0.2568 ( 6400 PWs) bands (ev): -15.0576 -15.0576 -8.9143 -8.9143 -4.1008 -4.1008 -2.8548 -2.8548 -2.5367 -2.5367 2.2259 2.2259 2.5245 2.5245 2.6887 2.6887 10.1029 10.1029 10.1047 10.1047 10.7903 10.7903 10.8023 10.8023 k = 0.5000 0.5000 0.2703 ( 6424 PWs) bands (ev): -15.0552 -15.0552 -8.9109 -8.9109 -4.1008 -4.1008 -2.8439 -2.8439 -2.5559 -2.5559 2.1926 2.1926 2.4973 2.4973 2.6433 2.6433 10.2183 10.2183 10.2543 10.2543 10.8364 10.8364 10.8429 10.8429 k = 0.5000 0.5000 0.2838 ( 6424 PWs) bands (ev): -15.0529 -15.0529 -8.9076 -8.9076 -4.1009 -4.1009 -2.8331 -2.8331 -2.5744 -2.5744 2.1597 2.1597 2.4704 2.4704 2.5993 2.5993 10.3331 10.3331 10.4068 10.4068 10.8851 10.8851 10.8858 10.8858 k = 0.5000 0.5000 0.2973 ( 6416 PWs) bands (ev): -15.0506 -15.0506 -8.9044 -8.9044 -4.1012 -4.1012 -2.8224 -2.8224 -2.5921 -2.5921 2.1274 2.1274 2.4441 2.4441 2.5569 2.5569 10.4465 10.4465 10.5604 10.5604 10.9287 10.9287 10.9395 10.9395 k = 0.5000 0.5000 0.3108 ( 6424 PWs) bands (ev): -15.0483 -15.0483 -8.9012 -8.9012 -4.1017 -4.1017 -2.8119 -2.8119 -2.6090 -2.6090 2.0960 2.0960 2.4186 2.4186 2.5164 2.5164 10.5576 10.5576 10.7118 10.7118 10.9737 10.9737 11.0002 11.0002 k = 0.5000 0.5000 0.3243 ( 6416 PWs) bands (ev): -15.0461 -15.0461 -8.8982 -8.8982 -4.1024 -4.1024 -2.8016 -2.8016 -2.6249 -2.6249 2.0657 2.0657 2.3940 2.3940 2.4779 2.4779 10.6657 10.6657 10.8531 10.8531 11.0198 11.0198 11.0748 11.0748 k = 0.5000 0.5000 0.3378 ( 6412 PWs) bands (ev): -15.0441 -15.0441 -8.8952 -8.8952 -4.1032 -4.1032 -2.7917 -2.7917 -2.6397 -2.6397 2.0367 2.0367 2.3705 2.3705 2.4417 2.4417 10.7697 10.7697 10.9707 10.9707 11.0671 11.0671 11.1757 11.1757 k = 0.5000 0.5000 0.3514 ( 6428 PWs) bands (ev): -15.0421 -15.0421 -8.8925 -8.8925 -4.1042 -4.1042 -2.7823 -2.7823 -2.6535 -2.6535 2.0092 2.0092 2.3482 2.3482 2.4078 2.4078 10.8686 10.8686 11.0589 11.0589 11.1156 11.1156 11.3073 11.3073 k = 0.5000 0.5000 0.3649 ( 6420 PWs) bands (ev): -15.0402 -15.0402 -8.8898 -8.8898 -4.1052 -4.1052 -2.7733 -2.7733 -2.6661 -2.6661 1.9834 1.9834 2.3274 2.3274 2.3764 2.3764 10.9610 10.9610 11.1294 11.1294 11.1654 11.1654 11.4564 11.4564 k = 0.5000 0.5000 0.3784 ( 6420 PWs) bands (ev): -15.0385 -15.0385 -8.8874 -8.8874 -4.1063 -4.1063 -2.7650 -2.7650 -2.6775 -2.6775 1.9596 1.9596 2.3081 2.3081 2.3476 2.3476 11.0456 11.0456 11.1921 11.1921 11.2166 11.2166 11.6106 11.6106 k = 0.5000 0.5000 0.3919 ( 6424 PWs) bands (ev): -15.0369 -15.0369 -8.8852 -8.8852 -4.1074 -4.1074 -2.7573 -2.7573 -2.6878 -2.6878 1.9377 1.9377 2.2904 2.2904 2.3215 2.3215 11.1209 11.1209 11.2510 11.2510 11.2693 11.2693 11.7627 11.7627 k = 0.5000 0.5000 0.4054 ( 6408 PWs) bands (ev): -15.0355 -15.0355 -8.8831 -8.8831 -4.1085 -4.1085 -2.7503 -2.7503 -2.6968 -2.6968 1.9181 1.9181 2.2746 2.2746 2.2983 2.2983 11.1858 11.1858 11.3074 11.3074 11.3230 11.3230 11.9070 11.9070 k = 0.5000 0.5000 0.4189 ( 6404 PWs) bands (ev): -15.0342 -15.0342 -8.8814 -8.8814 -4.1096 -4.1096 -2.7441 -2.7441 -2.7047 -2.7047 1.9008 1.9008 2.2606 2.2606 2.2780 2.2780 11.2406 11.2406 11.3611 11.3611 11.3761 11.3761 12.0365 12.0365 k = 0.5000 0.5000 0.4324 ( 6396 PWs) bands (ev): -15.0331 -15.0331 -8.8798 -8.8798 -4.1105 -4.1105 -2.7388 -2.7388 -2.7113 -2.7113 1.8860 1.8860 2.2487 2.2487 2.2607 2.2607 11.2861 11.2861 11.4117 11.4117 11.4259 11.4259 12.1421 12.1421 k = 0.5000 0.5000 0.4459 ( 6404 PWs) bands (ev): -15.0322 -15.0322 -8.8786 -8.8786 -4.1113 -4.1113 -2.7343 -2.7343 -2.7167 -2.7167 1.8737 1.8737 2.2388 2.2388 2.2465 2.2465 11.3232 11.3232 11.4577 11.4577 11.4700 11.4700 12.2137 12.2137 k = 0.5000 0.5000 0.4595 ( 6404 PWs) bands (ev): -15.0315 -15.0315 -8.8776 -8.8776 -4.1120 -4.1120 -2.7308 -2.7308 -2.7209 -2.7209 1.8641 1.8641 2.2310 2.2310 2.2353 2.2353 11.3522 11.3522 11.4973 11.4973 11.5063 11.5063 12.2493 12.2493 k = 0.5000 0.5000 0.4730 ( 6404 PWs) bands (ev): -15.0310 -15.0310 -8.8769 -8.8769 -4.1125 -4.1125 -2.7283 -2.7283 -2.7239 -2.7239 1.8572 1.8572 2.2254 2.2254 2.2273 2.2273 11.3733 11.3733 11.5284 11.5284 11.5332 11.5332 12.2596 12.2596 k = 0.5000 0.5000 0.4865 ( 6448 PWs) bands (ev): -15.0307 -15.0307 -8.8764 -8.8764 -4.1128 -4.1128 -2.7268 -2.7268 -2.7257 -2.7257 1.8530 1.8530 2.2220 2.2220 2.2225 2.2225 11.3860 11.3860 11.5483 11.5483 11.5497 11.5497 12.2593 12.2593 k = 0.5000 0.5000 0.5000 ( 6488 PWs) bands (ev): -15.0306 -15.0306 -8.8763 -8.8763 -4.1129 -4.1129 -2.7263 -2.7263 -2.7263 -2.7263 1.8516 1.8516 2.2209 2.2209 2.2209 2.2209 11.3903 11.3903 11.5553 11.5553 11.5553 11.5553 12.2581 12.2581 Writing output data file CsBr.save init_run : 0.30s CPU 0.64s WALL ( 1 calls) electrons : 83.38s CPU 86.01s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.06s WALL ( 1 calls) potinit : 0.01s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 83.38s CPU 86.00s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.09s CPU 0.09s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.06s WALL ( 285 calls) cegterg : 76.50s CPU 77.51s WALL ( 581 calls) Called by sum_band: Called by *egterg: h_psi : 49.22s CPU 50.18s WALL ( 9198 calls) s_psi : 0.96s CPU 0.94s WALL ( 9198 calls) g_psi : 0.14s CPU 0.18s WALL ( 8332 calls) cdiaghg : 22.25s CPU 22.43s WALL ( 8617 calls) cegterg:over : 2.36s CPU 2.35s WALL ( 8332 calls) cegterg:upda : 2.46s CPU 2.53s WALL ( 8332 calls) cegterg:last : 1.26s CPU 1.25s WALL ( 1424 calls) cdiaghg:chol : 1.28s CPU 1.30s WALL ( 8617 calls) cdiaghg:inve : 0.36s CPU 0.36s WALL ( 8617 calls) cdiaghg:para : 1.60s CPU 1.52s WALL ( 17234 calls) Called by h_psi: h_psi:vloc : 44.59s CPU 45.52s WALL ( 9198 calls) h_psi:vnl : 4.50s CPU 4.55s WALL ( 9198 calls) add_vuspsi : 2.74s CPU 2.78s WALL ( 9198 calls) General routines calbec : 1.75s CPU 1.75s WALL ( 9198 calls) fft : 0.00s CPU 0.00s WALL ( 15 calls) fftw : 42.13s CPU 43.05s WALL ( 393952 calls) davcio : 0.10s CPU 0.14s WALL ( 570 calls) Parallel routines fft_scatter : 14.88s CPU 15.46s WALL ( 393967 calls) PWSCF : 1m32.49s CPU 1m55.26s WALL This run was terminated on: 16: 2:51 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=