Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:35: 8 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: ./AlAu.save/ file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 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 33 13 4 861 209 36 Max 34 14 5 864 220 40 Sum 1201 481 145 31031 7689 1365 bravais-lattice index = 14 lattice parameter (alat) = 5.9337 a.u. unit-cell volume = 208.9226 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 14.00 number of Kohn-Sham states= 22 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 424.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.933740 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Al 3.00 26.98150 Al( 1.00) Au 11.00 196.96660 Au( 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= 388 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025773 k( 2) = ( 0.0000000 0.0098039 -0.0000000), wk = 0.0025773 k( 3) = ( 0.0000000 0.0196078 -0.0000000), wk = 0.0025773 k( 4) = ( 0.0000000 0.0294118 -0.0000000), wk = 0.0025773 k( 5) = ( 0.0000000 0.0392157 -0.0000000), wk = 0.0025773 k( 6) = ( 0.0000000 0.0490196 -0.0000000), wk = 0.0025773 k( 7) = ( 0.0000000 0.0588235 -0.0000000), wk = 0.0025773 k( 8) = ( 0.0000000 0.0686275 -0.0000000), wk = 0.0025773 k( 9) = ( 0.0000000 0.0784314 -0.0000000), wk = 0.0025773 k( 10) = ( 0.0000000 0.0882353 -0.0000000), wk = 0.0025773 k( 11) = ( 0.0000000 0.0980392 -0.0000000), wk = 0.0025773 k( 12) = ( 0.0000000 0.1078431 -0.0000000), wk = 0.0025773 k( 13) = ( 0.0000000 0.1176471 -0.0000000), wk = 0.0025773 k( 14) = ( 0.0000000 0.1274510 -0.0000000), wk = 0.0025773 k( 15) = ( 0.0000000 0.1372549 -0.0000000), wk = 0.0025773 k( 16) = ( 0.0000000 0.1470588 -0.0000000), wk = 0.0025773 k( 17) = ( 0.0000000 0.1568627 -0.0000000), wk = 0.0025773 k( 18) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0025773 k( 19) = ( 0.0000000 0.1764706 -0.0000000), wk = 0.0025773 k( 20) = ( 0.0000000 0.1862745 -0.0000000), wk = 0.0025773 k( 21) = ( 0.0000000 0.1960784 -0.0000000), wk = 0.0025773 k( 22) = ( 0.0000000 0.2058823 -0.0000000), wk = 0.0025773 k( 23) = ( 0.0000000 0.2156863 -0.0000000), wk = 0.0025773 k( 24) = ( 0.0000000 0.2254902 -0.0000000), wk = 0.0025773 k( 25) = ( 0.0000000 0.2352941 -0.0000000), wk = 0.0025773 k( 26) = ( 0.0000000 0.2450980 -0.0000000), wk = 0.0025773 k( 27) = ( 0.0000000 0.2549020 -0.0000000), wk = 0.0025773 k( 28) = ( 0.0000000 0.2647059 -0.0000000), wk = 0.0025773 k( 29) = ( 0.0000000 0.2745098 -0.0000000), wk = 0.0025773 k( 30) = ( 0.0000000 0.2843137 -0.0000000), wk = 0.0025773 k( 31) = ( 0.0000000 0.2941177 -0.0000000), wk = 0.0025773 k( 32) = ( 0.0000000 0.3039216 -0.0000000), wk = 0.0025773 k( 33) = ( 0.0000000 0.3137255 -0.0000000), wk = 0.0025773 k( 34) = ( 0.0000000 0.3235294 -0.0000000), wk = 0.0025773 k( 35) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0025773 k( 36) = ( 0.0000000 0.3431373 -0.0000000), wk = 0.0025773 k( 37) = ( 0.0000000 0.3529412 -0.0000000), wk = 0.0025773 k( 38) = ( 0.0000000 0.3627451 -0.0000000), wk = 0.0025773 k( 39) = ( 0.0000000 0.3725490 -0.0000000), wk = 0.0025773 k( 40) = ( 0.0000000 0.3823529 -0.0000000), wk = 0.0025773 k( 41) = ( 0.0000000 0.3921569 -0.0000000), wk = 0.0025773 k( 42) = ( 0.0000000 0.4019608 -0.0000000), wk = 0.0025773 k( 43) = ( 0.0000000 0.4117647 -0.0000000), wk = 0.0025773 k( 44) = ( 0.0000000 0.4215686 -0.0000000), wk = 0.0025773 k( 45) = ( 0.0000000 0.4313726 -0.0000000), wk = 0.0025773 k( 46) = ( 0.0000000 0.4411765 -0.0000000), wk = 0.0025773 k( 47) = ( 0.0000000 0.4509804 -0.0000000), wk = 0.0025773 k( 48) = ( 0.0000000 0.4607843 -0.0000000), wk = 0.0025773 k( 49) = ( 0.0000000 0.4705882 -0.0000000), wk = 0.0025773 k( 50) = ( 0.0000000 0.4803922 -0.0000000), wk = 0.0025773 k( 51) = ( 0.0000000 0.4901961 -0.0000000), wk = 0.0025773 k( 52) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0025773 k( 53) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0025773 k( 54) = ( 0.0098039 0.5000000 -0.0000000), wk = 0.0025773 k( 55) = ( 0.0196078 0.5000000 -0.0000000), wk = 0.0025773 k( 56) = ( 0.0294118 0.5000000 -0.0000000), wk = 0.0025773 k( 57) = ( 0.0392157 0.5000000 -0.0000000), wk = 0.0025773 k( 58) = ( 0.0490196 0.5000000 -0.0000000), wk = 0.0025773 k( 59) = ( 0.0588235 0.5000000 -0.0000000), wk = 0.0025773 k( 60) = ( 0.0686275 0.5000000 -0.0000000), wk = 0.0025773 k( 61) = ( 0.0784314 0.5000000 -0.0000000), wk = 0.0025773 k( 62) = ( 0.0882353 0.5000000 -0.0000000), wk = 0.0025773 k( 63) = ( 0.0980392 0.5000000 -0.0000000), wk = 0.0025773 k( 64) = ( 0.1078431 0.5000000 -0.0000000), wk = 0.0025773 k( 65) = ( 0.1176471 0.5000000 -0.0000000), wk = 0.0025773 k( 66) = ( 0.1274510 0.5000000 -0.0000000), wk = 0.0025773 k( 67) = ( 0.1372549 0.5000000 -0.0000000), wk = 0.0025773 k( 68) = ( 0.1470588 0.5000000 -0.0000000), wk = 0.0025773 k( 69) = ( 0.1568627 0.5000000 -0.0000000), wk = 0.0025773 k( 70) = ( 0.1666667 0.5000000 -0.0000000), wk = 0.0025773 k( 71) = ( 0.1764706 0.5000000 -0.0000000), wk = 0.0025773 k( 72) = ( 0.1862745 0.5000000 -0.0000000), wk = 0.0025773 k( 73) = ( 0.1960784 0.5000000 -0.0000000), wk = 0.0025773 k( 74) = ( 0.2058823 0.5000000 -0.0000000), wk = 0.0025773 k( 75) = ( 0.2156863 0.5000000 -0.0000000), wk = 0.0025773 k( 76) = ( 0.2254902 0.5000000 -0.0000000), wk = 0.0025773 k( 77) = ( 0.2352941 0.5000000 -0.0000000), wk = 0.0025773 k( 78) = ( 0.2450980 0.5000000 -0.0000000), wk = 0.0025773 k( 79) = ( 0.2549020 0.5000000 -0.0000000), wk = 0.0025773 k( 80) = ( 0.2647059 0.5000000 -0.0000000), wk = 0.0025773 k( 81) = ( 0.2745098 0.5000000 -0.0000000), wk = 0.0025773 k( 82) = ( 0.2843137 0.5000000 -0.0000000), wk = 0.0025773 k( 83) = ( 0.2941177 0.5000000 -0.0000000), wk = 0.0025773 k( 84) = ( 0.3039216 0.5000000 -0.0000000), wk = 0.0025773 k( 85) = ( 0.3137255 0.5000000 -0.0000000), wk = 0.0025773 k( 86) = ( 0.3235294 0.5000000 -0.0000000), wk = 0.0025773 k( 87) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0025773 k( 88) = ( 0.3431373 0.5000000 -0.0000000), wk = 0.0025773 k( 89) = ( 0.3529412 0.5000000 -0.0000000), wk = 0.0025773 k( 90) = ( 0.3627451 0.5000000 -0.0000000), wk = 0.0025773 k( 91) = ( 0.3725490 0.5000000 -0.0000000), wk = 0.0025773 k( 92) = ( 0.3823529 0.5000000 -0.0000000), wk = 0.0025773 k( 93) = ( 0.3921569 0.5000000 -0.0000000), wk = 0.0025773 k( 94) = ( 0.4019608 0.5000000 -0.0000000), wk = 0.0025773 k( 95) = ( 0.4117647 0.5000000 -0.0000000), wk = 0.0025773 k( 96) = ( 0.4215686 0.5000000 -0.0000000), wk = 0.0025773 k( 97) = ( 0.4313726 0.5000000 -0.0000000), wk = 0.0025773 k( 98) = ( 0.4411765 0.5000000 -0.0000000), wk = 0.0025773 k( 99) = ( 0.4509804 0.5000000 -0.0000000), wk = 0.0025773 k( 100) = ( 0.4607843 0.5000000 -0.0000000), wk = 0.0025773 k( 101) = ( 0.4705882 0.5000000 -0.0000000), wk = 0.0025773 k( 102) = ( 0.4803922 0.5000000 -0.0000000), wk = 0.0025773 k( 103) = ( 0.4901961 0.5000000 -0.0000000), wk = 0.0025773 k( 104) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0025773 k( 105) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0025773 k( 106) = ( 0.4929577 0.4929577 -0.0000000), wk = 0.0025773 k( 107) = ( 0.4859155 0.4859155 -0.0000000), wk = 0.0025773 k( 108) = ( 0.4788732 0.4788732 -0.0000000), wk = 0.0025773 k( 109) = ( 0.4718310 0.4718310 -0.0000000), wk = 0.0025773 k( 110) = ( 0.4647887 0.4647887 -0.0000000), wk = 0.0025773 k( 111) = ( 0.4577465 0.4577465 -0.0000000), wk = 0.0025773 k( 112) = ( 0.4507042 0.4507042 -0.0000000), wk = 0.0025773 k( 113) = ( 0.4436620 0.4436620 -0.0000000), wk = 0.0025773 k( 114) = ( 0.4366197 0.4366197 -0.0000000), wk = 0.0025773 k( 115) = ( 0.4295775 0.4295775 -0.0000000), wk = 0.0025773 k( 116) = ( 0.4225352 0.4225352 -0.0000000), wk = 0.0025773 k( 117) = ( 0.4154930 0.4154930 -0.0000000), wk = 0.0025773 k( 118) = ( 0.4084507 0.4084507 -0.0000000), wk = 0.0025773 k( 119) = ( 0.4014085 0.4014084 -0.0000000), wk = 0.0025773 k( 120) = ( 0.3943662 0.3943662 -0.0000000), wk = 0.0025773 k( 121) = ( 0.3873239 0.3873239 -0.0000000), wk = 0.0025773 k( 122) = ( 0.3802817 0.3802817 -0.0000000), wk = 0.0025773 k( 123) = ( 0.3732394 0.3732394 -0.0000000), wk = 0.0025773 k( 124) = ( 0.3661972 0.3661972 -0.0000000), wk = 0.0025773 k( 125) = ( 0.3591549 0.3591549 -0.0000000), wk = 0.0025773 k( 126) = ( 0.3521127 0.3521127 -0.0000000), wk = 0.0025773 k( 127) = ( 0.3450704 0.3450704 -0.0000000), wk = 0.0025773 k( 128) = ( 0.3380282 0.3380282 -0.0000000), wk = 0.0025773 k( 129) = ( 0.3309859 0.3309859 -0.0000000), wk = 0.0025773 k( 130) = ( 0.3239437 0.3239437 -0.0000000), wk = 0.0025773 k( 131) = ( 0.3169014 0.3169014 -0.0000000), wk = 0.0025773 k( 132) = ( 0.3098592 0.3098591 -0.0000000), wk = 0.0025773 k( 133) = ( 0.3028169 0.3028169 -0.0000000), wk = 0.0025773 k( 134) = ( 0.2957746 0.2957746 -0.0000000), wk = 0.0025773 k( 135) = ( 0.2887324 0.2887324 -0.0000000), wk = 0.0025773 k( 136) = ( 0.2816901 0.2816901 -0.0000000), wk = 0.0025773 k( 137) = ( 0.2746479 0.2746479 -0.0000000), wk = 0.0025773 k( 138) = ( 0.2676056 0.2676056 -0.0000000), wk = 0.0025773 k( 139) = ( 0.2605634 0.2605634 -0.0000000), wk = 0.0025773 k( 140) = ( 0.2535211 0.2535211 -0.0000000), wk = 0.0025773 k( 141) = ( 0.2464789 0.2464789 -0.0000000), wk = 0.0025773 k( 142) = ( 0.2394366 0.2394366 -0.0000000), wk = 0.0025773 k( 143) = ( 0.2323944 0.2323944 -0.0000000), wk = 0.0025773 k( 144) = ( 0.2253521 0.2253521 -0.0000000), wk = 0.0025773 k( 145) = ( 0.2183099 0.2183099 -0.0000000), wk = 0.0025773 k( 146) = ( 0.2112676 0.2112676 -0.0000000), wk = 0.0025773 k( 147) = ( 0.2042253 0.2042253 -0.0000000), wk = 0.0025773 k( 148) = ( 0.1971831 0.1971831 -0.0000000), wk = 0.0025773 k( 149) = ( 0.1901409 0.1901408 -0.0000000), wk = 0.0025773 k( 150) = ( 0.1830986 0.1830986 -0.0000000), wk = 0.0025773 k( 151) = ( 0.1760563 0.1760563 -0.0000000), wk = 0.0025773 k( 152) = ( 0.1690141 0.1690141 -0.0000000), wk = 0.0025773 k( 153) = ( 0.1619718 0.1619718 -0.0000000), wk = 0.0025773 k( 154) = ( 0.1549296 0.1549296 -0.0000000), wk = 0.0025773 k( 155) = ( 0.1478873 0.1478873 -0.0000000), wk = 0.0025773 k( 156) = ( 0.1408451 0.1408451 -0.0000000), wk = 0.0025773 k( 157) = ( 0.1338028 0.1338028 -0.0000000), wk = 0.0025773 k( 158) = ( 0.1267606 0.1267606 -0.0000000), wk = 0.0025773 k( 159) = ( 0.1197183 0.1197183 -0.0000000), wk = 0.0025773 k( 160) = ( 0.1126761 0.1126761 -0.0000000), wk = 0.0025773 k( 161) = ( 0.1056338 0.1056338 -0.0000000), wk = 0.0025773 k( 162) = ( 0.0985916 0.0985915 -0.0000000), wk = 0.0025773 k( 163) = ( 0.0915493 0.0915493 -0.0000000), wk = 0.0025773 k( 164) = ( 0.0845070 0.0845070 -0.0000000), wk = 0.0025773 k( 165) = ( 0.0774648 0.0774648 -0.0000000), wk = 0.0025773 k( 166) = ( 0.0704225 0.0704225 -0.0000000), wk = 0.0025773 k( 167) = ( 0.0633803 0.0633803 -0.0000000), wk = 0.0025773 k( 168) = ( 0.0563380 0.0563380 -0.0000000), wk = 0.0025773 k( 169) = ( 0.0492958 0.0492958 -0.0000000), wk = 0.0025773 k( 170) = ( 0.0422535 0.0422535 -0.0000000), wk = 0.0025773 k( 171) = ( 0.0352113 0.0352113 -0.0000000), wk = 0.0025773 k( 172) = ( 0.0281690 0.0281690 -0.0000000), wk = 0.0025773 k( 173) = ( 0.0211268 0.0211268 -0.0000000), wk = 0.0025773 k( 174) = ( 0.0140845 0.0140845 -0.0000000), wk = 0.0025773 k( 175) = ( 0.0070422 0.0070422 -0.0000000), wk = 0.0025773 k( 176) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025773 k( 177) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025773 k( 178) = ( 0.0057471 0.0057471 0.0057471), wk = 0.0025773 k( 179) = ( 0.0114942 0.0114942 0.0114942), wk = 0.0025773 k( 180) = ( 0.0172414 0.0172414 0.0172414), wk = 0.0025773 k( 181) = ( 0.0229885 0.0229885 0.0229885), wk = 0.0025773 k( 182) = ( 0.0287356 0.0287356 0.0287356), wk = 0.0025773 k( 183) = ( 0.0344828 0.0344828 0.0344828), wk = 0.0025773 k( 184) = ( 0.0402299 0.0402299 0.0402299), wk = 0.0025773 k( 185) = ( 0.0459770 0.0459770 0.0459770), wk = 0.0025773 k( 186) = ( 0.0517241 0.0517241 0.0517241), wk = 0.0025773 k( 187) = ( 0.0574713 0.0574713 0.0574713), wk = 0.0025773 k( 188) = ( 0.0632184 0.0632184 0.0632184), wk = 0.0025773 k( 189) = ( 0.0689655 0.0689655 0.0689655), wk = 0.0025773 k( 190) = ( 0.0747126 0.0747126 0.0747126), wk = 0.0025773 k( 191) = ( 0.0804598 0.0804598 0.0804598), wk = 0.0025773 k( 192) = ( 0.0862069 0.0862069 0.0862069), wk = 0.0025773 k( 193) = ( 0.0919540 0.0919540 0.0919540), wk = 0.0025773 k( 194) = ( 0.0977012 0.0977011 0.0977011), wk = 0.0025773 k( 195) = ( 0.1034483 0.1034483 0.1034483), wk = 0.0025773 k( 196) = ( 0.1091954 0.1091954 0.1091954), wk = 0.0025773 k( 197) = ( 0.1149425 0.1149425 0.1149425), wk = 0.0025773 k( 198) = ( 0.1206897 0.1206897 0.1206897), wk = 0.0025773 k( 199) = ( 0.1264368 0.1264368 0.1264368), wk = 0.0025773 k( 200) = ( 0.1321839 0.1321839 0.1321839), wk = 0.0025773 k( 201) = ( 0.1379310 0.1379310 0.1379310), wk = 0.0025773 k( 202) = ( 0.1436782 0.1436782 0.1436782), wk = 0.0025773 k( 203) = ( 0.1494253 0.1494253 0.1494253), wk = 0.0025773 k( 204) = ( 0.1551724 0.1551724 0.1551724), wk = 0.0025773 k( 205) = ( 0.1609195 0.1609195 0.1609195), wk = 0.0025773 k( 206) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0025773 k( 207) = ( 0.1724138 0.1724138 0.1724138), wk = 0.0025773 k( 208) = ( 0.1781609 0.1781609 0.1781609), wk = 0.0025773 k( 209) = ( 0.1839080 0.1839080 0.1839080), wk = 0.0025773 k( 210) = ( 0.1896552 0.1896552 0.1896552), wk = 0.0025773 k( 211) = ( 0.1954023 0.1954023 0.1954023), wk = 0.0025773 k( 212) = ( 0.2011494 0.2011494 0.2011494), wk = 0.0025773 k( 213) = ( 0.2068966 0.2068965 0.2068965), wk = 0.0025773 k( 214) = ( 0.2126437 0.2126437 0.2126437), wk = 0.0025773 k( 215) = ( 0.2183908 0.2183908 0.2183908), wk = 0.0025773 k( 216) = ( 0.2241379 0.2241379 0.2241379), wk = 0.0025773 k( 217) = ( 0.2298851 0.2298851 0.2298851), wk = 0.0025773 k( 218) = ( 0.2356322 0.2356322 0.2356322), wk = 0.0025773 k( 219) = ( 0.2413793 0.2413793 0.2413793), wk = 0.0025773 k( 220) = ( 0.2471264 0.2471264 0.2471264), wk = 0.0025773 k( 221) = ( 0.2528736 0.2528736 0.2528736), wk = 0.0025773 k( 222) = ( 0.2586207 0.2586207 0.2586207), wk = 0.0025773 k( 223) = ( 0.2643678 0.2643678 0.2643678), wk = 0.0025773 k( 224) = ( 0.2701149 0.2701149 0.2701149), wk = 0.0025773 k( 225) = ( 0.2758621 0.2758621 0.2758621), wk = 0.0025773 k( 226) = ( 0.2816092 0.2816092 0.2816092), wk = 0.0025773 k( 227) = ( 0.2873563 0.2873563 0.2873563), wk = 0.0025773 k( 228) = ( 0.2931034 0.2931034 0.2931034), wk = 0.0025773 k( 229) = ( 0.2988506 0.2988506 0.2988506), wk = 0.0025773 k( 230) = ( 0.3045977 0.3045977 0.3045977), wk = 0.0025773 k( 231) = ( 0.3103448 0.3103448 0.3103448), wk = 0.0025773 k( 232) = ( 0.3160920 0.3160919 0.3160919), wk = 0.0025773 k( 233) = ( 0.3218391 0.3218391 0.3218391), wk = 0.0025773 k( 234) = ( 0.3275862 0.3275862 0.3275862), wk = 0.0025773 k( 235) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0025773 k( 236) = ( 0.3390805 0.3390805 0.3390805), wk = 0.0025773 k( 237) = ( 0.3448276 0.3448276 0.3448276), wk = 0.0025773 k( 238) = ( 0.3505747 0.3505747 0.3505747), wk = 0.0025773 k( 239) = ( 0.3563218 0.3563218 0.3563218), wk = 0.0025773 k( 240) = ( 0.3620690 0.3620690 0.3620690), wk = 0.0025773 k( 241) = ( 0.3678161 0.3678161 0.3678161), wk = 0.0025773 k( 242) = ( 0.3735632 0.3735632 0.3735632), wk = 0.0025773 k( 243) = ( 0.3793103 0.3793103 0.3793103), wk = 0.0025773 k( 244) = ( 0.3850575 0.3850575 0.3850575), wk = 0.0025773 k( 245) = ( 0.3908046 0.3908046 0.3908046), wk = 0.0025773 k( 246) = ( 0.3965517 0.3965517 0.3965517), wk = 0.0025773 k( 247) = ( 0.4022988 0.4022988 0.4022988), wk = 0.0025773 k( 248) = ( 0.4080460 0.4080460 0.4080460), wk = 0.0025773 k( 249) = ( 0.4137931 0.4137931 0.4137931), wk = 0.0025773 k( 250) = ( 0.4195402 0.4195402 0.4195402), wk = 0.0025773 k( 251) = ( 0.4252874 0.4252874 0.4252874), wk = 0.0025773 k( 252) = ( 0.4310345 0.4310345 0.4310345), wk = 0.0025773 k( 253) = ( 0.4367816 0.4367816 0.4367816), wk = 0.0025773 k( 254) = ( 0.4425287 0.4425287 0.4425287), wk = 0.0025773 k( 255) = ( 0.4482759 0.4482759 0.4482759), wk = 0.0025773 k( 256) = ( 0.4540230 0.4540230 0.4540230), wk = 0.0025773 k( 257) = ( 0.4597701 0.4597701 0.4597701), wk = 0.0025773 k( 258) = ( 0.4655172 0.4655172 0.4655172), wk = 0.0025773 k( 259) = ( 0.4712644 0.4712644 0.4712644), wk = 0.0025773 k( 260) = ( 0.4770115 0.4770115 0.4770115), wk = 0.0025773 k( 261) = ( 0.4827586 0.4827586 0.4827586), wk = 0.0025773 k( 262) = ( 0.4885058 0.4885057 0.4885057), wk = 0.0025773 k( 263) = ( 0.4942529 0.4942529 0.4942529), wk = 0.0025773 k( 264) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025773 k( 265) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025773 k( 266) = ( 0.4929577 0.5000000 0.4929577), wk = 0.0025773 k( 267) = ( 0.4859155 0.5000000 0.4859155), wk = 0.0025773 k( 268) = ( 0.4788732 0.5000000 0.4788732), wk = 0.0025773 k( 269) = ( 0.4718310 0.5000000 0.4718310), wk = 0.0025773 k( 270) = ( 0.4647887 0.5000000 0.4647887), wk = 0.0025773 k( 271) = ( 0.4577465 0.5000000 0.4577465), wk = 0.0025773 k( 272) = ( 0.4507042 0.5000000 0.4507042), wk = 0.0025773 k( 273) = ( 0.4436620 0.5000000 0.4436620), wk = 0.0025773 k( 274) = ( 0.4366197 0.5000000 0.4366197), wk = 0.0025773 k( 275) = ( 0.4295775 0.5000000 0.4295775), wk = 0.0025773 k( 276) = ( 0.4225352 0.5000000 0.4225352), wk = 0.0025773 k( 277) = ( 0.4154930 0.5000000 0.4154930), wk = 0.0025773 k( 278) = ( 0.4084507 0.5000000 0.4084507), wk = 0.0025773 k( 279) = ( 0.4014085 0.5000000 0.4014084), wk = 0.0025773 k( 280) = ( 0.3943662 0.5000000 0.3943662), wk = 0.0025773 k( 281) = ( 0.3873239 0.5000000 0.3873239), wk = 0.0025773 k( 282) = ( 0.3802817 0.5000000 0.3802817), wk = 0.0025773 k( 283) = ( 0.3732394 0.5000000 0.3732394), wk = 0.0025773 k( 284) = ( 0.3661972 0.5000000 0.3661972), wk = 0.0025773 k( 285) = ( 0.3591549 0.5000000 0.3591549), wk = 0.0025773 k( 286) = ( 0.3521127 0.5000000 0.3521127), wk = 0.0025773 k( 287) = ( 0.3450704 0.5000000 0.3450704), wk = 0.0025773 k( 288) = ( 0.3380282 0.5000000 0.3380282), wk = 0.0025773 k( 289) = ( 0.3309859 0.5000000 0.3309859), wk = 0.0025773 k( 290) = ( 0.3239437 0.5000000 0.3239437), wk = 0.0025773 k( 291) = ( 0.3169014 0.5000000 0.3169014), wk = 0.0025773 k( 292) = ( 0.3098592 0.5000000 0.3098591), wk = 0.0025773 k( 293) = ( 0.3028169 0.5000000 0.3028169), wk = 0.0025773 k( 294) = ( 0.2957746 0.5000000 0.2957746), wk = 0.0025773 k( 295) = ( 0.2887324 0.5000000 0.2887324), wk = 0.0025773 k( 296) = ( 0.2816901 0.5000000 0.2816901), wk = 0.0025773 k( 297) = ( 0.2746479 0.5000000 0.2746479), wk = 0.0025773 k( 298) = ( 0.2676056 0.5000000 0.2676056), wk = 0.0025773 k( 299) = ( 0.2605634 0.5000000 0.2605634), wk = 0.0025773 k( 300) = ( 0.2535211 0.5000000 0.2535211), wk = 0.0025773 k( 301) = ( 0.2464789 0.5000000 0.2464789), wk = 0.0025773 k( 302) = ( 0.2394366 0.5000000 0.2394366), wk = 0.0025773 k( 303) = ( 0.2323944 0.5000000 0.2323944), wk = 0.0025773 k( 304) = ( 0.2253521 0.5000000 0.2253521), wk = 0.0025773 k( 305) = ( 0.2183099 0.5000000 0.2183099), wk = 0.0025773 k( 306) = ( 0.2112676 0.5000000 0.2112676), wk = 0.0025773 k( 307) = ( 0.2042253 0.5000000 0.2042253), wk = 0.0025773 k( 308) = ( 0.1971831 0.5000000 0.1971831), wk = 0.0025773 k( 309) = ( 0.1901409 0.5000000 0.1901408), wk = 0.0025773 k( 310) = ( 0.1830986 0.5000000 0.1830986), wk = 0.0025773 k( 311) = ( 0.1760563 0.5000000 0.1760563), wk = 0.0025773 k( 312) = ( 0.1690141 0.5000000 0.1690141), wk = 0.0025773 k( 313) = ( 0.1619718 0.5000000 0.1619718), wk = 0.0025773 k( 314) = ( 0.1549296 0.5000000 0.1549296), wk = 0.0025773 k( 315) = ( 0.1478873 0.5000000 0.1478873), wk = 0.0025773 k( 316) = ( 0.1408451 0.5000000 0.1408451), wk = 0.0025773 k( 317) = ( 0.1338028 0.5000000 0.1338028), wk = 0.0025773 k( 318) = ( 0.1267606 0.5000000 0.1267606), wk = 0.0025773 k( 319) = ( 0.1197183 0.5000000 0.1197183), wk = 0.0025773 k( 320) = ( 0.1126761 0.5000000 0.1126761), wk = 0.0025773 k( 321) = ( 0.1056338 0.5000000 0.1056338), wk = 0.0025773 k( 322) = ( 0.0985916 0.5000000 0.0985915), wk = 0.0025773 k( 323) = ( 0.0915493 0.5000000 0.0915493), wk = 0.0025773 k( 324) = ( 0.0845070 0.5000000 0.0845070), wk = 0.0025773 k( 325) = ( 0.0774648 0.5000000 0.0774648), wk = 0.0025773 k( 326) = ( 0.0704225 0.5000000 0.0704225), wk = 0.0025773 k( 327) = ( 0.0633803 0.5000000 0.0633803), wk = 0.0025773 k( 328) = ( 0.0563380 0.5000000 0.0563380), wk = 0.0025773 k( 329) = ( 0.0492958 0.5000000 0.0492958), wk = 0.0025773 k( 330) = ( 0.0422535 0.5000000 0.0422535), wk = 0.0025773 k( 331) = ( 0.0352113 0.5000000 0.0352113), wk = 0.0025773 k( 332) = ( 0.0281690 0.5000000 0.0281690), wk = 0.0025773 k( 333) = ( 0.0211268 0.5000000 0.0211268), wk = 0.0025773 k( 334) = ( 0.0140845 0.5000000 0.0140845), wk = 0.0025773 k( 335) = ( 0.0070422 0.5000000 0.0070422), wk = 0.0025773 k( 336) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0025773 k( 337) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0025773 k( 338) = ( 0.5000000 0.5000000 0.0098039), wk = 0.0025773 k( 339) = ( 0.5000000 0.5000000 0.0196078), wk = 0.0025773 k( 340) = ( 0.5000000 0.5000000 0.0294118), wk = 0.0025773 k( 341) = ( 0.5000000 0.5000000 0.0392157), wk = 0.0025773 k( 342) = ( 0.5000000 0.5000000 0.0490196), wk = 0.0025773 k( 343) = ( 0.5000000 0.5000000 0.0588235), wk = 0.0025773 k( 344) = ( 0.5000000 0.5000000 0.0686274), wk = 0.0025773 k( 345) = ( 0.5000000 0.5000000 0.0784314), wk = 0.0025773 k( 346) = ( 0.5000000 0.5000000 0.0882353), wk = 0.0025773 k( 347) = ( 0.5000000 0.5000000 0.0980392), wk = 0.0025773 k( 348) = ( 0.5000000 0.5000000 0.1078431), wk = 0.0025773 k( 349) = ( 0.5000000 0.5000000 0.1176471), wk = 0.0025773 k( 350) = ( 0.5000000 0.5000000 0.1274510), wk = 0.0025773 k( 351) = ( 0.5000000 0.5000000 0.1372549), wk = 0.0025773 k( 352) = ( 0.5000000 0.5000000 0.1470588), wk = 0.0025773 k( 353) = ( 0.5000000 0.5000000 0.1568627), wk = 0.0025773 k( 354) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0025773 k( 355) = ( 0.5000000 0.5000000 0.1764706), wk = 0.0025773 k( 356) = ( 0.5000000 0.5000000 0.1862745), wk = 0.0025773 k( 357) = ( 0.5000000 0.5000000 0.1960784), wk = 0.0025773 k( 358) = ( 0.5000000 0.5000000 0.2058823), wk = 0.0025773 k( 359) = ( 0.5000000 0.5000000 0.2156863), wk = 0.0025773 k( 360) = ( 0.5000000 0.5000000 0.2254902), wk = 0.0025773 k( 361) = ( 0.5000000 0.5000000 0.2352941), wk = 0.0025773 k( 362) = ( 0.5000000 0.5000000 0.2450980), wk = 0.0025773 k( 363) = ( 0.5000000 0.5000000 0.2549020), wk = 0.0025773 k( 364) = ( 0.5000000 0.5000000 0.2647059), wk = 0.0025773 k( 365) = ( 0.5000000 0.5000000 0.2745098), wk = 0.0025773 k( 366) = ( 0.5000000 0.5000000 0.2843137), wk = 0.0025773 k( 367) = ( 0.5000000 0.5000000 0.2941176), wk = 0.0025773 k( 368) = ( 0.5000000 0.5000000 0.3039216), wk = 0.0025773 k( 369) = ( 0.5000000 0.5000000 0.3137255), wk = 0.0025773 k( 370) = ( 0.5000000 0.5000000 0.3235294), wk = 0.0025773 k( 371) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0025773 k( 372) = ( 0.5000000 0.5000000 0.3431372), wk = 0.0025773 k( 373) = ( 0.5000000 0.5000000 0.3529412), wk = 0.0025773 k( 374) = ( 0.5000000 0.5000000 0.3627451), wk = 0.0025773 k( 375) = ( 0.5000000 0.5000000 0.3725490), wk = 0.0025773 k( 376) = ( 0.5000000 0.5000000 0.3823529), wk = 0.0025773 k( 377) = ( 0.5000000 0.5000000 0.3921569), wk = 0.0025773 k( 378) = ( 0.5000000 0.5000000 0.4019608), wk = 0.0025773 k( 379) = ( 0.5000000 0.5000000 0.4117647), wk = 0.0025773 k( 380) = ( 0.5000000 0.5000000 0.4215686), wk = 0.0025773 k( 381) = ( 0.5000000 0.5000000 0.4313725), wk = 0.0025773 k( 382) = ( 0.5000000 0.5000000 0.4411765), wk = 0.0025773 k( 383) = ( 0.5000000 0.5000000 0.4509804), wk = 0.0025773 k( 384) = ( 0.5000000 0.5000000 0.4607843), wk = 0.0025773 k( 385) = ( 0.5000000 0.5000000 0.4705882), wk = 0.0025773 k( 386) = ( 0.5000000 0.5000000 0.4803922), wk = 0.0025773 k( 387) = ( 0.5000000 0.5000000 0.4901961), wk = 0.0025773 k( 388) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025773 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025773 k( 2) = ( 0.0000000 0.0098039 0.0000000), wk = 0.0025773 k( 3) = ( 0.0000000 0.0196078 0.0000000), wk = 0.0025773 k( 4) = ( 0.0000000 0.0294118 0.0000000), wk = 0.0025773 k( 5) = ( 0.0000000 0.0392157 0.0000000), wk = 0.0025773 k( 6) = ( 0.0000000 0.0490196 0.0000000), wk = 0.0025773 k( 7) = ( 0.0000000 0.0588235 0.0000000), wk = 0.0025773 k( 8) = ( 0.0000000 0.0686275 0.0000000), wk = 0.0025773 k( 9) = ( 0.0000000 0.0784314 0.0000000), wk = 0.0025773 k( 10) = ( 0.0000000 0.0882353 0.0000000), wk = 0.0025773 k( 11) = ( 0.0000000 0.0980392 0.0000000), wk = 0.0025773 k( 12) = ( 0.0000000 0.1078431 0.0000000), wk = 0.0025773 k( 13) = ( 0.0000000 0.1176471 0.0000000), wk = 0.0025773 k( 14) = ( 0.0000000 0.1274510 0.0000000), wk = 0.0025773 k( 15) = ( 0.0000000 0.1372549 0.0000000), wk = 0.0025773 k( 16) = ( 0.0000000 0.1470588 0.0000000), wk = 0.0025773 k( 17) = ( 0.0000000 0.1568627 0.0000000), wk = 0.0025773 k( 18) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0025773 k( 19) = ( 0.0000000 0.1764706 0.0000000), wk = 0.0025773 k( 20) = ( 0.0000000 0.1862745 0.0000000), wk = 0.0025773 k( 21) = ( 0.0000000 0.1960784 0.0000000), wk = 0.0025773 k( 22) = ( 0.0000000 0.2058823 0.0000000), wk = 0.0025773 k( 23) = ( 0.0000000 0.2156863 0.0000000), wk = 0.0025773 k( 24) = ( 0.0000000 0.2254902 0.0000000), wk = 0.0025773 k( 25) = ( 0.0000000 0.2352941 0.0000000), wk = 0.0025773 k( 26) = ( 0.0000000 0.2450980 0.0000000), wk = 0.0025773 k( 27) = ( 0.0000000 0.2549020 0.0000000), wk = 0.0025773 k( 28) = ( 0.0000000 0.2647059 0.0000000), wk = 0.0025773 k( 29) = ( 0.0000000 0.2745098 0.0000000), wk = 0.0025773 k( 30) = ( 0.0000000 0.2843137 0.0000000), wk = 0.0025773 k( 31) = ( 0.0000000 0.2941177 0.0000000), wk = 0.0025773 k( 32) = ( 0.0000000 0.3039216 0.0000000), wk = 0.0025773 k( 33) = ( 0.0000000 0.3137255 0.0000000), wk = 0.0025773 k( 34) = ( 0.0000000 0.3235294 0.0000000), wk = 0.0025773 k( 35) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0025773 k( 36) = ( 0.0000000 0.3431373 0.0000000), wk = 0.0025773 k( 37) = ( 0.0000000 0.3529412 0.0000000), wk = 0.0025773 k( 38) = ( 0.0000000 0.3627451 0.0000000), wk = 0.0025773 k( 39) = ( 0.0000000 0.3725490 0.0000000), wk = 0.0025773 k( 40) = ( 0.0000000 0.3823529 0.0000000), wk = 0.0025773 k( 41) = ( 0.0000000 0.3921569 0.0000000), wk = 0.0025773 k( 42) = ( 0.0000000 0.4019608 0.0000000), wk = 0.0025773 k( 43) = ( 0.0000000 0.4117647 0.0000000), wk = 0.0025773 k( 44) = ( 0.0000000 0.4215686 0.0000000), wk = 0.0025773 k( 45) = ( 0.0000000 0.4313726 0.0000000), wk = 0.0025773 k( 46) = ( 0.0000000 0.4411765 0.0000000), wk = 0.0025773 k( 47) = ( 0.0000000 0.4509804 0.0000000), wk = 0.0025773 k( 48) = ( 0.0000000 0.4607843 0.0000000), wk = 0.0025773 k( 49) = ( 0.0000000 0.4705882 0.0000000), wk = 0.0025773 k( 50) = ( 0.0000000 0.4803922 0.0000000), wk = 0.0025773 k( 51) = ( 0.0000000 0.4901961 0.0000000), wk = 0.0025773 k( 52) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0025773 k( 53) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0025773 k( 54) = ( 0.0098039 0.5000000 0.0000000), wk = 0.0025773 k( 55) = ( 0.0196078 0.5000000 0.0000000), wk = 0.0025773 k( 56) = ( 0.0294118 0.5000000 0.0000000), wk = 0.0025773 k( 57) = ( 0.0392157 0.5000000 0.0000000), wk = 0.0025773 k( 58) = ( 0.0490196 0.5000000 0.0000000), wk = 0.0025773 k( 59) = ( 0.0588235 0.5000000 0.0000000), wk = 0.0025773 k( 60) = ( 0.0686275 0.5000000 0.0000000), wk = 0.0025773 k( 61) = ( 0.0784314 0.5000000 0.0000000), wk = 0.0025773 k( 62) = ( 0.0882353 0.5000000 0.0000000), wk = 0.0025773 k( 63) = ( 0.0980392 0.5000000 0.0000000), wk = 0.0025773 k( 64) = ( 0.1078431 0.5000000 0.0000000), wk = 0.0025773 k( 65) = ( 0.1176471 0.5000000 0.0000000), wk = 0.0025773 k( 66) = ( 0.1274510 0.5000000 0.0000000), wk = 0.0025773 k( 67) = ( 0.1372549 0.5000000 0.0000000), wk = 0.0025773 k( 68) = ( 0.1470588 0.5000000 0.0000000), wk = 0.0025773 k( 69) = ( 0.1568627 0.5000000 0.0000000), wk = 0.0025773 k( 70) = ( 0.1666667 0.5000000 0.0000000), wk = 0.0025773 k( 71) = ( 0.1764706 0.5000000 0.0000000), wk = 0.0025773 k( 72) = ( 0.1862745 0.5000000 0.0000000), wk = 0.0025773 k( 73) = ( 0.1960784 0.5000000 0.0000000), wk = 0.0025773 k( 74) = ( 0.2058823 0.5000000 0.0000000), wk = 0.0025773 k( 75) = ( 0.2156863 0.5000000 0.0000000), wk = 0.0025773 k( 76) = ( 0.2254902 0.5000000 0.0000000), wk = 0.0025773 k( 77) = ( 0.2352941 0.5000000 0.0000000), wk = 0.0025773 k( 78) = ( 0.2450980 0.5000000 0.0000000), wk = 0.0025773 k( 79) = ( 0.2549020 0.5000000 0.0000000), wk = 0.0025773 k( 80) = ( 0.2647059 0.5000000 0.0000000), wk = 0.0025773 k( 81) = ( 0.2745098 0.5000000 0.0000000), wk = 0.0025773 k( 82) = ( 0.2843137 0.5000000 0.0000000), wk = 0.0025773 k( 83) = ( 0.2941177 0.5000000 0.0000000), wk = 0.0025773 k( 84) = ( 0.3039216 0.5000000 0.0000000), wk = 0.0025773 k( 85) = ( 0.3137255 0.5000000 0.0000000), wk = 0.0025773 k( 86) = ( 0.3235294 0.5000000 -0.0000000), wk = 0.0025773 k( 87) = ( 0.3333333 0.5000000 0.0000000), wk = 0.0025773 k( 88) = ( 0.3431373 0.5000000 -0.0000000), wk = 0.0025773 k( 89) = ( 0.3529412 0.5000000 0.0000000), wk = 0.0025773 k( 90) = ( 0.3627451 0.5000000 0.0000000), wk = 0.0025773 k( 91) = ( 0.3725490 0.5000000 0.0000000), wk = 0.0025773 k( 92) = ( 0.3823529 0.5000000 0.0000000), wk = 0.0025773 k( 93) = ( 0.3921569 0.5000000 0.0000000), wk = 0.0025773 k( 94) = ( 0.4019608 0.5000000 -0.0000000), wk = 0.0025773 k( 95) = ( 0.4117647 0.5000000 0.0000000), wk = 0.0025773 k( 96) = ( 0.4215686 0.5000000 0.0000000), wk = 0.0025773 k( 97) = ( 0.4313726 0.5000000 0.0000000), wk = 0.0025773 k( 98) = ( 0.4411765 0.5000000 0.0000000), wk = 0.0025773 k( 99) = ( 0.4509804 0.5000000 0.0000000), wk = 0.0025773 k( 100) = ( 0.4607843 0.5000000 0.0000000), wk = 0.0025773 k( 101) = ( 0.4705882 0.5000000 0.0000000), wk = 0.0025773 k( 102) = ( 0.4803922 0.5000000 0.0000000), wk = 0.0025773 k( 103) = ( 0.4901961 0.5000000 0.0000000), wk = 0.0025773 k( 104) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0025773 k( 105) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0025773 k( 106) = ( 0.4929577 0.4929577 0.0000000), wk = 0.0025773 k( 107) = ( 0.4859155 0.4859155 0.0000000), wk = 0.0025773 k( 108) = ( 0.4788732 0.4788732 0.0000000), wk = 0.0025773 k( 109) = ( 0.4718310 0.4718310 0.0000000), wk = 0.0025773 k( 110) = ( 0.4647887 0.4647887 0.0000000), wk = 0.0025773 k( 111) = ( 0.4577465 0.4577465 0.0000000), wk = 0.0025773 k( 112) = ( 0.4507042 0.4507042 0.0000000), wk = 0.0025773 k( 113) = ( 0.4436620 0.4436620 0.0000000), wk = 0.0025773 k( 114) = ( 0.4366197 0.4366197 0.0000000), wk = 0.0025773 k( 115) = ( 0.4295775 0.4295775 0.0000000), wk = 0.0025773 k( 116) = ( 0.4225352 0.4225352 0.0000000), wk = 0.0025773 k( 117) = ( 0.4154930 0.4154930 0.0000000), wk = 0.0025773 k( 118) = ( 0.4084507 0.4084507 0.0000000), wk = 0.0025773 k( 119) = ( 0.4014085 0.4014085 0.0000000), wk = 0.0025773 k( 120) = ( 0.3943662 0.3943662 0.0000000), wk = 0.0025773 k( 121) = ( 0.3873239 0.3873239 0.0000000), wk = 0.0025773 k( 122) = ( 0.3802817 0.3802817 0.0000000), wk = 0.0025773 k( 123) = ( 0.3732394 0.3732394 0.0000000), wk = 0.0025773 k( 124) = ( 0.3661972 0.3661972 0.0000000), wk = 0.0025773 k( 125) = ( 0.3591549 0.3591549 0.0000000), wk = 0.0025773 k( 126) = ( 0.3521127 0.3521127 0.0000000), wk = 0.0025773 k( 127) = ( 0.3450704 0.3450704 0.0000000), wk = 0.0025773 k( 128) = ( 0.3380282 0.3380282 0.0000000), wk = 0.0025773 k( 129) = ( 0.3309859 0.3309859 0.0000000), wk = 0.0025773 k( 130) = ( 0.3239437 0.3239437 0.0000000), wk = 0.0025773 k( 131) = ( 0.3169014 0.3169014 0.0000000), wk = 0.0025773 k( 132) = ( 0.3098592 0.3098592 0.0000000), wk = 0.0025773 k( 133) = ( 0.3028169 0.3028169 0.0000000), wk = 0.0025773 k( 134) = ( 0.2957746 0.2957746 0.0000000), wk = 0.0025773 k( 135) = ( 0.2887324 0.2887324 0.0000000), wk = 0.0025773 k( 136) = ( 0.2816901 0.2816901 0.0000000), wk = 0.0025773 k( 137) = ( 0.2746479 0.2746479 0.0000000), wk = 0.0025773 k( 138) = ( 0.2676056 0.2676056 0.0000000), wk = 0.0025773 k( 139) = ( 0.2605634 0.2605634 0.0000000), wk = 0.0025773 k( 140) = ( 0.2535211 0.2535211 0.0000000), wk = 0.0025773 k( 141) = ( 0.2464789 0.2464789 0.0000000), wk = 0.0025773 k( 142) = ( 0.2394366 0.2394366 0.0000000), wk = 0.0025773 k( 143) = ( 0.2323944 0.2323944 0.0000000), wk = 0.0025773 k( 144) = ( 0.2253521 0.2253521 0.0000000), wk = 0.0025773 k( 145) = ( 0.2183099 0.2183099 0.0000000), wk = 0.0025773 k( 146) = ( 0.2112676 0.2112676 0.0000000), wk = 0.0025773 k( 147) = ( 0.2042253 0.2042253 0.0000000), wk = 0.0025773 k( 148) = ( 0.1971831 0.1971831 0.0000000), wk = 0.0025773 k( 149) = ( 0.1901409 0.1901409 0.0000000), wk = 0.0025773 k( 150) = ( 0.1830986 0.1830986 0.0000000), wk = 0.0025773 k( 151) = ( 0.1760563 0.1760563 0.0000000), wk = 0.0025773 k( 152) = ( 0.1690141 0.1690141 0.0000000), wk = 0.0025773 k( 153) = ( 0.1619718 0.1619718 0.0000000), wk = 0.0025773 k( 154) = ( 0.1549296 0.1549296 0.0000000), wk = 0.0025773 k( 155) = ( 0.1478873 0.1478873 0.0000000), wk = 0.0025773 k( 156) = ( 0.1408451 0.1408451 0.0000000), wk = 0.0025773 k( 157) = ( 0.1338028 0.1338028 0.0000000), wk = 0.0025773 k( 158) = ( 0.1267606 0.1267606 0.0000000), wk = 0.0025773 k( 159) = ( 0.1197183 0.1197183 0.0000000), wk = 0.0025773 k( 160) = ( 0.1126761 0.1126761 0.0000000), wk = 0.0025773 k( 161) = ( 0.1056338 0.1056338 0.0000000), wk = 0.0025773 k( 162) = ( 0.0985916 0.0985916 0.0000000), wk = 0.0025773 k( 163) = ( 0.0915493 0.0915493 0.0000000), wk = 0.0025773 k( 164) = ( 0.0845070 0.0845070 0.0000000), wk = 0.0025773 k( 165) = ( 0.0774648 0.0774648 0.0000000), wk = 0.0025773 k( 166) = ( 0.0704225 0.0704225 0.0000000), wk = 0.0025773 k( 167) = ( 0.0633803 0.0633803 0.0000000), wk = 0.0025773 k( 168) = ( 0.0563380 0.0563380 0.0000000), wk = 0.0025773 k( 169) = ( 0.0492958 0.0492958 0.0000000), wk = 0.0025773 k( 170) = ( 0.0422535 0.0422535 0.0000000), wk = 0.0025773 k( 171) = ( 0.0352113 0.0352113 0.0000000), wk = 0.0025773 k( 172) = ( 0.0281690 0.0281690 0.0000000), wk = 0.0025773 k( 173) = ( 0.0211268 0.0211268 0.0000000), wk = 0.0025773 k( 174) = ( 0.0140845 0.0140845 0.0000000), wk = 0.0025773 k( 175) = ( 0.0070422 0.0070422 0.0000000), wk = 0.0025773 k( 176) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025773 k( 177) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025773 k( 178) = ( 0.0057471 0.0057471 0.0057471), wk = 0.0025773 k( 179) = ( 0.0114942 0.0114942 0.0114942), wk = 0.0025773 k( 180) = ( 0.0172414 0.0172414 0.0172414), wk = 0.0025773 k( 181) = ( 0.0229885 0.0229885 0.0229885), wk = 0.0025773 k( 182) = ( 0.0287356 0.0287356 0.0287356), wk = 0.0025773 k( 183) = ( 0.0344828 0.0344828 0.0344828), wk = 0.0025773 k( 184) = ( 0.0402299 0.0402299 0.0402299), wk = 0.0025773 k( 185) = ( 0.0459770 0.0459770 0.0459770), wk = 0.0025773 k( 186) = ( 0.0517241 0.0517241 0.0517241), wk = 0.0025773 k( 187) = ( 0.0574713 0.0574713 0.0574713), wk = 0.0025773 k( 188) = ( 0.0632184 0.0632184 0.0632184), wk = 0.0025773 k( 189) = ( 0.0689655 0.0689655 0.0689655), wk = 0.0025773 k( 190) = ( 0.0747126 0.0747126 0.0747126), wk = 0.0025773 k( 191) = ( 0.0804598 0.0804598 0.0804598), wk = 0.0025773 k( 192) = ( 0.0862069 0.0862069 0.0862069), wk = 0.0025773 k( 193) = ( 0.0919540 0.0919540 0.0919540), wk = 0.0025773 k( 194) = ( 0.0977012 0.0977012 0.0977012), wk = 0.0025773 k( 195) = ( 0.1034483 0.1034483 0.1034483), wk = 0.0025773 k( 196) = ( 0.1091954 0.1091954 0.1091954), wk = 0.0025773 k( 197) = ( 0.1149425 0.1149425 0.1149425), wk = 0.0025773 k( 198) = ( 0.1206897 0.1206897 0.1206897), wk = 0.0025773 k( 199) = ( 0.1264368 0.1264368 0.1264368), wk = 0.0025773 k( 200) = ( 0.1321839 0.1321839 0.1321839), wk = 0.0025773 k( 201) = ( 0.1379310 0.1379310 0.1379310), wk = 0.0025773 k( 202) = ( 0.1436782 0.1436782 0.1436782), wk = 0.0025773 k( 203) = ( 0.1494253 0.1494253 0.1494253), wk = 0.0025773 k( 204) = ( 0.1551724 0.1551724 0.1551724), wk = 0.0025773 k( 205) = ( 0.1609195 0.1609195 0.1609195), wk = 0.0025773 k( 206) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0025773 k( 207) = ( 0.1724138 0.1724138 0.1724138), wk = 0.0025773 k( 208) = ( 0.1781609 0.1781609 0.1781609), wk = 0.0025773 k( 209) = ( 0.1839080 0.1839080 0.1839080), wk = 0.0025773 k( 210) = ( 0.1896552 0.1896552 0.1896552), wk = 0.0025773 k( 211) = ( 0.1954023 0.1954023 0.1954023), wk = 0.0025773 k( 212) = ( 0.2011494 0.2011494 0.2011494), wk = 0.0025773 k( 213) = ( 0.2068966 0.2068966 0.2068966), wk = 0.0025773 k( 214) = ( 0.2126437 0.2126437 0.2126437), wk = 0.0025773 k( 215) = ( 0.2183908 0.2183908 0.2183908), wk = 0.0025773 k( 216) = ( 0.2241379 0.2241379 0.2241379), wk = 0.0025773 k( 217) = ( 0.2298851 0.2298851 0.2298851), wk = 0.0025773 k( 218) = ( 0.2356322 0.2356322 0.2356322), wk = 0.0025773 k( 219) = ( 0.2413793 0.2413793 0.2413793), wk = 0.0025773 k( 220) = ( 0.2471264 0.2471264 0.2471264), wk = 0.0025773 k( 221) = ( 0.2528736 0.2528736 0.2528736), wk = 0.0025773 k( 222) = ( 0.2586207 0.2586207 0.2586207), wk = 0.0025773 k( 223) = ( 0.2643678 0.2643678 0.2643678), wk = 0.0025773 k( 224) = ( 0.2701149 0.2701149 0.2701149), wk = 0.0025773 k( 225) = ( 0.2758621 0.2758621 0.2758621), wk = 0.0025773 k( 226) = ( 0.2816092 0.2816092 0.2816092), wk = 0.0025773 k( 227) = ( 0.2873563 0.2873563 0.2873563), wk = 0.0025773 k( 228) = ( 0.2931034 0.2931034 0.2931034), wk = 0.0025773 k( 229) = ( 0.2988506 0.2988506 0.2988506), wk = 0.0025773 k( 230) = ( 0.3045977 0.3045977 0.3045977), wk = 0.0025773 k( 231) = ( 0.3103448 0.3103448 0.3103448), wk = 0.0025773 k( 232) = ( 0.3160920 0.3160920 0.3160920), wk = 0.0025773 k( 233) = ( 0.3218391 0.3218391 0.3218391), wk = 0.0025773 k( 234) = ( 0.3275862 0.3275862 0.3275862), wk = 0.0025773 k( 235) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0025773 k( 236) = ( 0.3390805 0.3390805 0.3390805), wk = 0.0025773 k( 237) = ( 0.3448276 0.3448276 0.3448276), wk = 0.0025773 k( 238) = ( 0.3505747 0.3505747 0.3505747), wk = 0.0025773 k( 239) = ( 0.3563218 0.3563218 0.3563218), wk = 0.0025773 k( 240) = ( 0.3620690 0.3620690 0.3620690), wk = 0.0025773 k( 241) = ( 0.3678161 0.3678161 0.3678161), wk = 0.0025773 k( 242) = ( 0.3735632 0.3735632 0.3735632), wk = 0.0025773 k( 243) = ( 0.3793103 0.3793103 0.3793103), wk = 0.0025773 k( 244) = ( 0.3850575 0.3850575 0.3850575), wk = 0.0025773 k( 245) = ( 0.3908046 0.3908046 0.3908046), wk = 0.0025773 k( 246) = ( 0.3965517 0.3965517 0.3965517), wk = 0.0025773 k( 247) = ( 0.4022988 0.4022988 0.4022988), wk = 0.0025773 k( 248) = ( 0.4080460 0.4080460 0.4080460), wk = 0.0025773 k( 249) = ( 0.4137931 0.4137931 0.4137931), wk = 0.0025773 k( 250) = ( 0.4195402 0.4195402 0.4195402), wk = 0.0025773 k( 251) = ( 0.4252874 0.4252874 0.4252874), wk = 0.0025773 k( 252) = ( 0.4310345 0.4310345 0.4310345), wk = 0.0025773 k( 253) = ( 0.4367816 0.4367816 0.4367816), wk = 0.0025773 k( 254) = ( 0.4425287 0.4425287 0.4425287), wk = 0.0025773 k( 255) = ( 0.4482759 0.4482759 0.4482759), wk = 0.0025773 k( 256) = ( 0.4540230 0.4540230 0.4540230), wk = 0.0025773 k( 257) = ( 0.4597701 0.4597701 0.4597701), wk = 0.0025773 k( 258) = ( 0.4655172 0.4655172 0.4655172), wk = 0.0025773 k( 259) = ( 0.4712644 0.4712644 0.4712644), wk = 0.0025773 k( 260) = ( 0.4770115 0.4770115 0.4770115), wk = 0.0025773 k( 261) = ( 0.4827586 0.4827586 0.4827586), wk = 0.0025773 k( 262) = ( 0.4885058 0.4885058 0.4885058), wk = 0.0025773 k( 263) = ( 0.4942529 0.4942529 0.4942529), wk = 0.0025773 k( 264) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025773 k( 265) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025773 k( 266) = ( 0.4929577 0.5000000 0.4929577), wk = 0.0025773 k( 267) = ( 0.4859155 0.5000000 0.4859155), wk = 0.0025773 k( 268) = ( 0.4788732 0.5000000 0.4788732), wk = 0.0025773 k( 269) = ( 0.4718310 0.5000000 0.4718310), wk = 0.0025773 k( 270) = ( 0.4647887 0.5000000 0.4647887), wk = 0.0025773 k( 271) = ( 0.4577465 0.5000000 0.4577465), wk = 0.0025773 k( 272) = ( 0.4507042 0.5000000 0.4507042), wk = 0.0025773 k( 273) = ( 0.4436620 0.5000000 0.4436620), wk = 0.0025773 k( 274) = ( 0.4366197 0.5000000 0.4366197), wk = 0.0025773 k( 275) = ( 0.4295775 0.5000000 0.4295775), wk = 0.0025773 k( 276) = ( 0.4225352 0.5000000 0.4225352), wk = 0.0025773 k( 277) = ( 0.4154930 0.5000000 0.4154930), wk = 0.0025773 k( 278) = ( 0.4084507 0.5000000 0.4084507), wk = 0.0025773 k( 279) = ( 0.4014085 0.5000000 0.4014085), wk = 0.0025773 k( 280) = ( 0.3943662 0.5000000 0.3943662), wk = 0.0025773 k( 281) = ( 0.3873239 0.5000000 0.3873239), wk = 0.0025773 k( 282) = ( 0.3802817 0.5000000 0.3802817), wk = 0.0025773 k( 283) = ( 0.3732394 0.5000000 0.3732394), wk = 0.0025773 k( 284) = ( 0.3661972 0.5000000 0.3661972), wk = 0.0025773 k( 285) = ( 0.3591549 0.5000000 0.3591549), wk = 0.0025773 k( 286) = ( 0.3521127 0.5000000 0.3521127), wk = 0.0025773 k( 287) = ( 0.3450704 0.5000000 0.3450704), wk = 0.0025773 k( 288) = ( 0.3380282 0.5000000 0.3380282), wk = 0.0025773 k( 289) = ( 0.3309859 0.5000000 0.3309859), wk = 0.0025773 k( 290) = ( 0.3239437 0.5000000 0.3239437), wk = 0.0025773 k( 291) = ( 0.3169014 0.5000000 0.3169014), wk = 0.0025773 k( 292) = ( 0.3098592 0.5000000 0.3098592), wk = 0.0025773 k( 293) = ( 0.3028169 0.5000000 0.3028169), wk = 0.0025773 k( 294) = ( 0.2957746 0.5000000 0.2957746), wk = 0.0025773 k( 295) = ( 0.2887324 0.5000000 0.2887324), wk = 0.0025773 k( 296) = ( 0.2816901 0.5000000 0.2816901), wk = 0.0025773 k( 297) = ( 0.2746479 0.5000000 0.2746479), wk = 0.0025773 k( 298) = ( 0.2676056 0.5000000 0.2676056), wk = 0.0025773 k( 299) = ( 0.2605634 0.5000000 0.2605634), wk = 0.0025773 k( 300) = ( 0.2535211 0.5000000 0.2535211), wk = 0.0025773 k( 301) = ( 0.2464789 0.5000000 0.2464789), wk = 0.0025773 k( 302) = ( 0.2394366 0.5000000 0.2394366), wk = 0.0025773 k( 303) = ( 0.2323944 0.5000000 0.2323944), wk = 0.0025773 k( 304) = ( 0.2253521 0.5000000 0.2253521), wk = 0.0025773 k( 305) = ( 0.2183099 0.5000000 0.2183099), wk = 0.0025773 k( 306) = ( 0.2112676 0.5000000 0.2112676), wk = 0.0025773 k( 307) = ( 0.2042253 0.5000000 0.2042253), wk = 0.0025773 k( 308) = ( 0.1971831 0.5000000 0.1971831), wk = 0.0025773 k( 309) = ( 0.1901409 0.5000000 0.1901409), wk = 0.0025773 k( 310) = ( 0.1830986 0.5000000 0.1830986), wk = 0.0025773 k( 311) = ( 0.1760563 0.5000000 0.1760563), wk = 0.0025773 k( 312) = ( 0.1690141 0.5000000 0.1690141), wk = 0.0025773 k( 313) = ( 0.1619718 0.5000000 0.1619718), wk = 0.0025773 k( 314) = ( 0.1549296 0.5000000 0.1549296), wk = 0.0025773 k( 315) = ( 0.1478873 0.5000000 0.1478873), wk = 0.0025773 k( 316) = ( 0.1408451 0.5000000 0.1408451), wk = 0.0025773 k( 317) = ( 0.1338028 0.5000000 0.1338028), wk = 0.0025773 k( 318) = ( 0.1267606 0.5000000 0.1267606), wk = 0.0025773 k( 319) = ( 0.1197183 0.5000000 0.1197183), wk = 0.0025773 k( 320) = ( 0.1126761 0.5000000 0.1126761), wk = 0.0025773 k( 321) = ( 0.1056338 0.5000000 0.1056338), wk = 0.0025773 k( 322) = ( 0.0985916 0.5000000 0.0985916), wk = 0.0025773 k( 323) = ( 0.0915493 0.5000000 0.0915493), wk = 0.0025773 k( 324) = ( 0.0845070 0.5000000 0.0845070), wk = 0.0025773 k( 325) = ( 0.0774648 0.5000000 0.0774648), wk = 0.0025773 k( 326) = ( 0.0704225 0.5000000 0.0704225), wk = 0.0025773 k( 327) = ( 0.0633803 0.5000000 0.0633803), wk = 0.0025773 k( 328) = ( 0.0563380 0.5000000 0.0563380), wk = 0.0025773 k( 329) = ( 0.0492958 0.5000000 0.0492958), wk = 0.0025773 k( 330) = ( 0.0422535 0.5000000 0.0422535), wk = 0.0025773 k( 331) = ( 0.0352113 0.5000000 0.0352113), wk = 0.0025773 k( 332) = ( 0.0281690 0.5000000 0.0281690), wk = 0.0025773 k( 333) = ( 0.0211268 0.5000000 0.0211268), wk = 0.0025773 k( 334) = ( 0.0140845 0.5000000 0.0140845), wk = 0.0025773 k( 335) = ( 0.0070422 0.5000000 0.0070422), wk = 0.0025773 k( 336) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0025773 k( 337) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0025773 k( 338) = ( 0.5000000 0.5000000 0.0098039), wk = 0.0025773 k( 339) = ( 0.5000000 0.5000000 0.0196078), wk = 0.0025773 k( 340) = ( 0.5000000 0.5000000 0.0294118), wk = 0.0025773 k( 341) = ( 0.5000000 0.5000000 0.0392157), wk = 0.0025773 k( 342) = ( 0.5000000 0.5000000 0.0490196), wk = 0.0025773 k( 343) = ( 0.5000000 0.5000000 0.0588235), wk = 0.0025773 k( 344) = ( 0.5000000 0.5000000 0.0686275), wk = 0.0025773 k( 345) = ( 0.5000000 0.5000000 0.0784314), wk = 0.0025773 k( 346) = ( 0.5000000 0.5000000 0.0882353), wk = 0.0025773 k( 347) = ( 0.5000000 0.5000000 0.0980392), wk = 0.0025773 k( 348) = ( 0.5000000 0.5000000 0.1078431), wk = 0.0025773 k( 349) = ( 0.5000000 0.5000000 0.1176471), wk = 0.0025773 k( 350) = ( 0.5000000 0.5000000 0.1274510), wk = 0.0025773 k( 351) = ( 0.5000000 0.5000000 0.1372549), wk = 0.0025773 k( 352) = ( 0.5000000 0.5000000 0.1470588), wk = 0.0025773 k( 353) = ( 0.5000000 0.5000000 0.1568627), wk = 0.0025773 k( 354) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0025773 k( 355) = ( 0.5000000 0.5000000 0.1764706), wk = 0.0025773 k( 356) = ( 0.5000000 0.5000000 0.1862745), wk = 0.0025773 k( 357) = ( 0.5000000 0.5000000 0.1960784), wk = 0.0025773 k( 358) = ( 0.5000000 0.5000000 0.2058823), wk = 0.0025773 k( 359) = ( 0.5000000 0.5000000 0.2156863), wk = 0.0025773 k( 360) = ( 0.5000000 0.5000000 0.2254902), wk = 0.0025773 k( 361) = ( 0.5000000 0.5000000 0.2352941), wk = 0.0025773 k( 362) = ( 0.5000000 0.5000000 0.2450980), wk = 0.0025773 k( 363) = ( 0.5000000 0.5000000 0.2549020), wk = 0.0025773 k( 364) = ( 0.5000000 0.5000000 0.2647059), wk = 0.0025773 k( 365) = ( 0.5000000 0.5000000 0.2745098), wk = 0.0025773 k( 366) = ( 0.5000000 0.5000000 0.2843137), wk = 0.0025773 k( 367) = ( 0.5000000 0.5000000 0.2941177), wk = 0.0025773 k( 368) = ( 0.5000000 0.5000000 0.3039216), wk = 0.0025773 k( 369) = ( 0.5000000 0.5000000 0.3137255), wk = 0.0025773 k( 370) = ( 0.5000000 0.5000000 0.3235294), wk = 0.0025773 k( 371) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0025773 k( 372) = ( 0.5000000 0.5000000 0.3431373), wk = 0.0025773 k( 373) = ( 0.5000000 0.5000000 0.3529412), wk = 0.0025773 k( 374) = ( 0.5000000 0.5000000 0.3627451), wk = 0.0025773 k( 375) = ( 0.5000000 0.5000000 0.3725490), wk = 0.0025773 k( 376) = ( 0.5000000 0.5000000 0.3823529), wk = 0.0025773 k( 377) = ( 0.5000000 0.5000000 0.3921569), wk = 0.0025773 k( 378) = ( 0.5000000 0.5000000 0.4019608), wk = 0.0025773 k( 379) = ( 0.5000000 0.5000000 0.4117647), wk = 0.0025773 k( 380) = ( 0.5000000 0.5000000 0.4215686), wk = 0.0025773 k( 381) = ( 0.5000000 0.5000000 0.4313726), wk = 0.0025773 k( 382) = ( 0.5000000 0.5000000 0.4411765), wk = 0.0025773 k( 383) = ( 0.5000000 0.5000000 0.4509804), wk = 0.0025773 k( 384) = ( 0.5000000 0.5000000 0.4607843), wk = 0.0025773 k( 385) = ( 0.5000000 0.5000000 0.4705882), wk = 0.0025773 k( 386) = ( 0.5000000 0.5000000 0.4803922), wk = 0.0025773 k( 387) = ( 0.5000000 0.5000000 0.4901961), wk = 0.0025773 k( 388) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025773 Dense grid: 31031 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 7689 G-vectors FFT dimensions: ( 25, 25, 25) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 64, 22) NL pseudopotentials 0.03 Mb ( 32, 68) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 863) G-vector shells 0.00 Mb ( 222) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.09 Mb ( 64, 88) Each subspace H/S matrix 0.01 Mb ( 22, 22) Each matrix 0.05 Mb ( 68, 2, 22) The potential is recalculated from file : ./AlAu.save/charge-density.dat Starting wfc are 26 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.1 secs Computing kpt #: 2 total cpu time spent up to now is 2.3 secs Computing kpt #: 3 total cpu time spent up to now is 2.4 secs Computing kpt #: 4 total cpu time spent up to now is 2.6 secs Computing kpt #: 5 total cpu time spent up to now is 2.7 secs Computing kpt #: 6 total cpu time spent up to now is 2.8 secs Computing kpt #: 7 total cpu time spent up to now is 2.9 secs Computing kpt #: 8 total cpu time spent up to now is 3.0 secs Computing kpt #: 9 total cpu time spent up to now is 3.1 secs Computing kpt #: 10 total cpu time spent up to now is 3.2 secs Computing kpt #: 11 total cpu time spent up to now is 3.3 secs Computing kpt #: 12 total cpu time spent up to now is 3.4 secs Computing kpt #: 13 total cpu time spent up to now is 3.5 secs Computing kpt #: 14 total cpu time spent up to now is 3.6 secs Computing kpt #: 15 total cpu time spent up to now is 3.7 secs Computing kpt #: 16 total cpu time spent up to now is 3.8 secs Computing kpt #: 17 total cpu time spent up to now is 3.9 secs Computing kpt #: 18 total cpu time spent up to now is 4.0 secs Computing kpt #: 19 total cpu time spent up to now is 4.1 secs Computing kpt #: 20 total cpu time spent up to now is 4.1 secs Computing kpt #: 21 total cpu time spent up to now is 4.2 secs Computing kpt #: 22 total cpu time spent up to now is 4.3 secs Computing kpt #: 23 total cpu time spent up to now is 4.4 secs Computing kpt #: 24 total cpu time spent up to now is 4.5 secs Computing kpt #: 25 total cpu time spent up to now is 4.5 secs Computing kpt #: 26 total cpu time spent up to now is 4.6 secs Computing kpt #: 27 total cpu time spent up to now is 4.7 secs Computing kpt #: 28 total cpu time spent up to now is 4.8 secs Computing kpt #: 29 total cpu time spent up to now is 4.9 secs Computing kpt #: 30 total cpu time spent up to now is 5.0 secs Computing kpt #: 31 total cpu time spent up to now is 5.1 secs Computing kpt #: 32 total cpu time spent up to now is 5.2 secs Computing kpt #: 33 total cpu time spent up to now is 5.2 secs Computing kpt #: 34 total cpu time spent up to now is 5.3 secs Computing kpt #: 35 total cpu time spent up to now is 5.4 secs Computing kpt #: 36 total cpu time spent up to now is 5.5 secs Computing kpt #: 37 total cpu time spent up to now is 5.6 secs Computing kpt #: 38 total cpu time spent up to now is 5.7 secs Computing kpt #: 39 total cpu time spent up to now is 5.8 secs Computing kpt #: 40 total cpu time spent up to now is 5.9 secs Computing kpt #: 41 total cpu time spent up to now is 6.0 secs Computing kpt #: 42 total cpu time spent up to now is 6.1 secs Computing kpt #: 43 total cpu time spent up to now is 6.2 secs Computing kpt #: 44 total cpu time spent up to now is 6.4 secs Computing kpt #: 45 total cpu time spent up to now is 6.5 secs Computing kpt #: 46 total cpu time spent up to now is 6.6 secs Computing kpt #: 47 total cpu time spent up to now is 6.7 secs Computing kpt #: 48 total cpu time spent up to now is 6.8 secs Computing kpt #: 49 total cpu time spent up to now is 7.0 secs Computing kpt #: 50 total cpu time spent up to now is 7.1 secs Computing kpt #: 51 total cpu time spent up to now is 7.2 secs Computing kpt #: 52 total cpu time spent up to now is 7.3 secs Computing kpt #: 53 total cpu time spent up to now is 7.5 secs Computing kpt #: 54 total cpu time spent up to now is 7.6 secs Computing kpt #: 55 total cpu time spent up to now is 7.7 secs Computing kpt #: 56 total cpu time spent up to now is 7.9 secs Computing kpt #: 57 total cpu time spent up to now is 8.0 secs Computing kpt #: 58 total cpu time spent up to now is 8.1 secs Computing kpt #: 59 total cpu time spent up to now is 8.3 secs Computing kpt #: 60 total cpu time spent up to now is 8.4 secs Computing kpt #: 61 total cpu time spent up to now is 8.5 secs Computing kpt #: 62 total cpu time spent up to now is 8.7 secs Computing kpt #: 63 total cpu time spent up to now is 8.8 secs Computing kpt #: 64 total cpu time spent up to now is 8.9 secs Computing kpt #: 65 total cpu time spent up to now is 9.1 secs Computing kpt #: 66 total cpu time spent up to now is 9.2 secs Computing kpt #: 67 total cpu time spent up to now is 9.3 secs Computing kpt #: 68 total cpu time spent up to now is 9.5 secs Computing kpt #: 69 total cpu time spent up to now is 9.7 secs Computing kpt #: 70 total cpu time spent up to now is 9.8 secs Computing kpt #: 71 total cpu time spent up to now is 9.9 secs Computing kpt #: 72 total cpu time spent up to now is 10.0 secs Computing kpt #: 73 total cpu time spent up to now is 10.1 secs Computing kpt #: 74 total cpu time spent up to now is 10.2 secs Computing kpt #: 75 total cpu time spent up to now is 10.3 secs Computing kpt #: 76 total cpu time spent up to now is 10.4 secs Computing kpt #: 77 total cpu time spent up to now is 10.6 secs Computing kpt #: 78 total cpu time spent up to now is 10.7 secs Computing kpt #: 79 total cpu time spent up to now is 10.8 secs Computing kpt #: 80 total cpu time spent up to now is 10.9 secs Computing kpt #: 81 total cpu time spent up to now is 11.0 secs Computing kpt #: 82 total cpu time spent up to now is 11.1 secs Computing kpt #: 83 total cpu time spent up to now is 11.2 secs Computing kpt #: 84 total cpu time spent up to now is 11.3 secs Computing kpt #: 85 total cpu time spent up to now is 11.4 secs Computing kpt #: 86 total cpu time spent up to now is 11.5 secs Computing kpt #: 87 total cpu time spent up to now is 11.6 secs Computing kpt #: 88 total cpu time spent up to now is 11.8 secs Computing kpt #: 89 total cpu time spent up to now is 11.9 secs Computing kpt #: 90 total cpu time spent up to now is 12.0 secs Computing kpt #: 91 total cpu time spent up to now is 12.1 secs Computing kpt #: 92 total cpu time spent up to now is 12.2 secs Computing kpt #: 93 total cpu time spent up to now is 12.3 secs Computing kpt #: 94 total cpu time spent up to now is 12.4 secs Computing kpt #: 95 total cpu time spent up to now is 12.5 secs Computing kpt #: 96 total cpu time spent up to now is 12.6 secs Computing kpt #: 97 total cpu time spent up to now is 12.7 secs Computing kpt #: 98 total cpu time spent up to now is 12.9 secs Computing kpt #: 99 total cpu time spent up to now is 13.0 secs Computing kpt #: 100 total cpu time spent up to now is 13.1 secs Computing kpt #: 101 total cpu time spent up to now is 13.2 secs Computing kpt #: 102 total cpu time spent up to now is 13.3 secs Computing kpt #: 103 total cpu time spent up to now is 13.4 secs Computing kpt #: 104 total cpu time spent up to now is 13.5 secs Computing kpt #: 105 total cpu time spent up to now is 13.6 secs Computing kpt #: 106 total cpu time spent up to now is 13.7 secs Computing kpt #: 107 total cpu time spent up to now is 13.8 secs Computing kpt #: 108 total cpu time spent up to now is 13.9 secs Computing kpt #: 109 total cpu time spent up to now is 14.0 secs Computing kpt #: 110 total cpu time spent up to now is 14.1 secs Computing kpt #: 111 total cpu time spent up to now is 14.3 secs Computing kpt #: 112 total cpu time spent up to now is 14.4 secs Computing kpt #: 113 total cpu time spent up to now is 14.5 secs Computing kpt #: 114 total cpu time spent up to now is 14.6 secs Computing kpt #: 115 total cpu time spent up to now is 14.7 secs Computing kpt #: 116 total cpu time spent up to now is 14.8 secs Computing kpt #: 117 total cpu time spent up to now is 14.9 secs Computing kpt #: 118 total cpu time spent up to now is 15.1 secs Computing kpt #: 119 total cpu time spent up to now is 15.2 secs Computing kpt #: 120 total cpu time spent up to now is 15.3 secs Computing kpt #: 121 total cpu time spent up to now is 15.4 secs Computing kpt #: 122 total cpu time spent up to now is 15.5 secs Computing kpt #: 123 total cpu time spent up to now is 15.6 secs Computing kpt #: 124 total cpu time spent up to now is 15.7 secs Computing kpt #: 125 total cpu time spent up to now is 15.8 secs Computing kpt #: 126 total cpu time spent up to now is 15.9 secs Computing kpt #: 127 total cpu time spent up to now is 16.0 secs Computing kpt #: 128 total cpu time spent up to now is 16.1 secs Computing kpt #: 129 total cpu time spent up to now is 16.2 secs Computing kpt #: 130 total cpu time spent up to now is 16.3 secs Computing kpt #: 131 total cpu time spent up to now is 16.4 secs Computing kpt #: 132 total cpu time spent up to now is 16.4 secs Computing kpt #: 133 total cpu time spent up to now is 16.5 secs Computing kpt #: 134 total cpu time spent up to now is 16.6 secs Computing kpt #: 135 total cpu time spent up to now is 16.7 secs Computing kpt #: 136 total cpu time spent up to now is 16.8 secs Computing kpt #: 137 total cpu time spent up to now is 16.9 secs Computing kpt #: 138 total cpu time spent up to now is 17.0 secs Computing kpt #: 139 total cpu time spent up to now is 17.1 secs Computing kpt #: 140 total cpu time spent up to now is 17.1 secs Computing kpt #: 141 total cpu time spent up to now is 17.2 secs Computing kpt #: 142 total cpu time spent up to now is 17.3 secs Computing kpt #: 143 total cpu time spent up to now is 17.4 secs Computing kpt #: 144 total cpu time spent up to now is 17.5 secs Computing kpt #: 145 total cpu time spent up to now is 17.6 secs Computing kpt #: 146 total cpu time spent up to now is 17.7 secs Computing kpt #: 147 total cpu time spent up to now is 17.8 secs Computing kpt #: 148 total cpu time spent up to now is 17.9 secs Computing kpt #: 149 total cpu time spent up to now is 18.1 secs Computing kpt #: 150 total cpu time spent up to now is 18.3 secs Computing kpt #: 151 total cpu time spent up to now is 18.4 secs Computing kpt #: 152 total cpu time spent up to now is 18.5 secs Computing kpt #: 153 total cpu time spent up to now is 18.7 secs Computing kpt #: 154 total cpu time spent up to now is 18.8 secs Computing kpt #: 155 total cpu time spent up to now is 18.9 secs Computing kpt #: 156 total cpu time spent up to now is 19.0 secs Computing kpt #: 157 total cpu time spent up to now is 19.1 secs Computing kpt #: 158 total cpu time spent up to now is 19.3 secs Computing kpt #: 159 total cpu time spent up to now is 19.4 secs Computing kpt #: 160 total cpu time spent up to now is 19.6 secs Computing kpt #: 161 total cpu time spent up to now is 19.7 secs Computing kpt #: 162 total cpu time spent up to now is 19.9 secs Computing kpt #: 163 total cpu time spent up to now is 20.0 secs Computing kpt #: 164 total cpu time spent up to now is 20.1 secs Computing kpt #: 165 total cpu time spent up to now is 20.2 secs Computing kpt #: 166 total cpu time spent up to now is 20.4 secs Computing kpt #: 167 total cpu time spent up to now is 20.5 secs Computing kpt #: 168 total cpu time spent up to now is 20.6 secs Computing kpt #: 169 total cpu time spent up to now is 20.7 secs Computing kpt #: 170 total cpu time spent up to now is 20.9 secs Computing kpt #: 171 total cpu time spent up to now is 21.0 secs Computing kpt #: 172 total cpu time spent up to now is 21.1 secs Computing kpt #: 173 total cpu time spent up to now is 21.3 secs Computing kpt #: 174 total cpu time spent up to now is 21.4 secs Computing kpt #: 175 total cpu time spent up to now is 21.5 secs Computing kpt #: 176 total cpu time spent up to now is 21.6 secs Computing kpt #: 177 total cpu time spent up to now is 21.7 secs Computing kpt #: 178 total cpu time spent up to now is 21.8 secs Computing kpt #: 179 total cpu time spent up to now is 21.9 secs Computing kpt #: 180 total cpu time spent up to now is 22.0 secs Computing kpt #: 181 total cpu time spent up to now is 22.1 secs Computing kpt #: 182 total cpu time spent up to now is 22.3 secs Computing kpt #: 183 total cpu time spent up to now is 22.4 secs Computing kpt #: 184 total cpu time spent up to now is 22.5 secs Computing kpt #: 185 total cpu time spent up to now is 22.7 secs Computing kpt #: 186 total cpu time spent up to now is 22.8 secs Computing kpt #: 187 total cpu time spent up to now is 22.9 secs Computing kpt #: 188 total cpu time spent up to now is 23.0 secs Computing kpt #: 189 total cpu time spent up to now is 23.1 secs Computing kpt #: 190 total cpu time spent up to now is 23.3 secs Computing kpt #: 191 total cpu time spent up to now is 23.4 secs Computing kpt #: 192 total cpu time spent up to now is 23.5 secs Computing kpt #: 193 total cpu time spent up to now is 23.6 secs Computing kpt #: 194 total cpu time spent up to now is 23.7 secs Computing kpt #: 195 total cpu time spent up to now is 23.8 secs Computing kpt #: 196 total cpu time spent up to now is 23.9 secs Computing kpt #: 197 total cpu time spent up to now is 24.0 secs Computing kpt #: 198 total cpu time spent up to now is 24.1 secs Computing kpt #: 199 total cpu time spent up to now is 24.3 secs Computing kpt #: 200 total cpu time spent up to now is 24.4 secs Computing kpt #: 201 total cpu time spent up to now is 24.5 secs Computing kpt #: 202 total cpu time spent up to now is 24.6 secs Computing kpt #: 203 total cpu time spent up to now is 24.7 secs Computing kpt #: 204 total cpu time spent up to now is 24.8 secs Computing kpt #: 205 total cpu time spent up to now is 25.0 secs Computing kpt #: 206 total cpu time spent up to now is 25.1 secs Computing kpt #: 207 total cpu time spent up to now is 25.2 secs Computing kpt #: 208 total cpu time spent up to now is 25.4 secs Computing kpt #: 209 total cpu time spent up to now is 25.6 secs Computing kpt #: 210 total cpu time spent up to now is 25.8 secs Computing kpt #: 211 total cpu time spent up to now is 25.9 secs Computing kpt #: 212 total cpu time spent up to now is 26.0 secs Computing kpt #: 213 total cpu time spent up to now is 26.2 secs Computing kpt #: 214 total cpu time spent up to now is 26.3 secs Computing kpt #: 215 total cpu time spent up to now is 26.4 secs Computing kpt #: 216 total cpu time spent up to now is 26.5 secs Computing kpt #: 217 total cpu time spent up to now is 26.6 secs Computing kpt #: 218 total cpu time spent up to now is 26.7 secs Computing kpt #: 219 total cpu time spent up to now is 26.8 secs Computing kpt #: 220 total cpu time spent up to now is 26.9 secs Computing kpt #: 221 total cpu time spent up to now is 27.0 secs Computing kpt #: 222 total cpu time spent up to now is 27.1 secs Computing kpt #: 223 total cpu time spent up to now is 27.2 secs Computing kpt #: 224 total cpu time spent up to now is 27.3 secs Computing kpt #: 225 total cpu time spent up to now is 27.4 secs Computing kpt #: 226 total cpu time spent up to now is 27.5 secs Computing kpt #: 227 total cpu time spent up to now is 27.6 secs Computing kpt #: 228 total cpu time spent up to now is 27.7 secs Computing kpt #: 229 total cpu time spent up to now is 27.8 secs Computing kpt #: 230 total cpu time spent up to now is 27.9 secs Computing kpt #: 231 total cpu time spent up to now is 28.0 secs Computing kpt #: 232 total cpu time spent up to now is 28.1 secs Computing kpt #: 233 total cpu time spent up to now is 28.2 secs Computing kpt #: 234 total cpu time spent up to now is 28.3 secs Computing kpt #: 235 total cpu time spent up to now is 28.4 secs Computing kpt #: 236 total cpu time spent up to now is 28.6 secs Computing kpt #: 237 total cpu time spent up to now is 28.7 secs Computing kpt #: 238 total cpu time spent up to now is 28.8 secs Computing kpt #: 239 total cpu time spent up to now is 28.9 secs Computing kpt #: 240 total cpu time spent up to now is 29.0 secs Computing kpt #: 241 total cpu time spent up to now is 29.1 secs Computing kpt #: 242 total cpu time spent up to now is 29.2 secs Computing kpt #: 243 total cpu time spent up to now is 29.3 secs Computing kpt #: 244 total cpu time spent up to now is 29.5 secs Computing kpt #: 245 total cpu time spent up to now is 29.6 secs Computing kpt #: 246 total cpu time spent up to now is 29.7 secs Computing kpt #: 247 total cpu time spent up to now is 29.8 secs Computing kpt #: 248 total cpu time spent up to now is 29.9 secs Computing kpt #: 249 total cpu time spent up to now is 30.0 secs Computing kpt #: 250 total cpu time spent up to now is 30.1 secs Computing kpt #: 251 total cpu time spent up to now is 30.3 secs Computing kpt #: 252 total cpu time spent up to now is 30.5 secs Computing kpt #: 253 total cpu time spent up to now is 30.6 secs Computing kpt #: 254 total cpu time spent up to now is 30.8 secs Computing kpt #: 255 total cpu time spent up to now is 31.0 secs Computing kpt #: 256 total cpu time spent up to now is 31.2 secs Computing kpt #: 257 total cpu time spent up to now is 31.4 secs Computing kpt #: 258 total cpu time spent up to now is 31.5 secs Computing kpt #: 259 total cpu time spent up to now is 31.7 secs Computing kpt #: 260 total cpu time spent up to now is 31.8 secs Computing kpt #: 261 total cpu time spent up to now is 31.9 secs Computing kpt #: 262 total cpu time spent up to now is 32.0 secs Computing kpt #: 263 total cpu time spent up to now is 32.1 secs Computing kpt #: 264 total cpu time spent up to now is 32.2 secs Computing kpt #: 265 total cpu time spent up to now is 32.3 secs Computing kpt #: 266 total cpu time spent up to now is 32.3 secs Computing kpt #: 267 total cpu time spent up to now is 32.4 secs Computing kpt #: 268 total cpu time spent up to now is 32.5 secs Computing kpt #: 269 total cpu time spent up to now is 32.6 secs Computing kpt #: 270 total cpu time spent up to now is 32.7 secs Computing kpt #: 271 total cpu time spent up to now is 32.8 secs Computing kpt #: 272 total cpu time spent up to now is 32.9 secs Computing kpt #: 273 total cpu time spent up to now is 33.1 secs Computing kpt #: 274 total cpu time spent up to now is 33.2 secs Computing kpt #: 275 total cpu time spent up to now is 33.2 secs Computing kpt #: 276 total cpu time spent up to now is 33.3 secs Computing kpt #: 277 total cpu time spent up to now is 33.4 secs Computing kpt #: 278 total cpu time spent up to now is 33.5 secs Computing kpt #: 279 total cpu time spent up to now is 33.6 secs Computing kpt #: 280 total cpu time spent up to now is 33.7 secs Computing kpt #: 281 total cpu time spent up to now is 33.8 secs Computing kpt #: 282 total cpu time spent up to now is 33.9 secs Computing kpt #: 283 total cpu time spent up to now is 33.9 secs Computing kpt #: 284 total cpu time spent up to now is 34.0 secs Computing kpt #: 285 total cpu time spent up to now is 34.1 secs Computing kpt #: 286 total cpu time spent up to now is 34.2 secs Computing kpt #: 287 total cpu time spent up to now is 34.3 secs Computing kpt #: 288 total cpu time spent up to now is 34.4 secs Computing kpt #: 289 total cpu time spent up to now is 34.4 secs Computing kpt #: 290 total cpu time spent up to now is 36.1 secs Computing kpt #: 291 total cpu time spent up to now is 36.2 secs Computing kpt #: 292 total cpu time spent up to now is 36.3 secs Computing kpt #: 293 total cpu time spent up to now is 36.4 secs Computing kpt #: 294 total cpu time spent up to now is 36.5 secs Computing kpt #: 295 total cpu time spent up to now is 36.5 secs Computing kpt #: 296 total cpu time spent up to now is 36.6 secs Computing kpt #: 297 total cpu time spent up to now is 36.7 secs Computing kpt #: 298 total cpu time spent up to now is 36.8 secs Computing kpt #: 299 total cpu time spent up to now is 36.9 secs Computing kpt #: 300 total cpu time spent up to now is 36.9 secs Computing kpt #: 301 total cpu time spent up to now is 37.0 secs Computing kpt #: 302 total cpu time spent up to now is 37.1 secs Computing kpt #: 303 total cpu time spent up to now is 37.2 secs Computing kpt #: 304 total cpu time spent up to now is 37.3 secs Computing kpt #: 305 total cpu time spent up to now is 37.3 secs Computing kpt #: 306 total cpu time spent up to now is 37.4 secs Computing kpt #: 307 total cpu time spent up to now is 37.5 secs Computing kpt #: 308 total cpu time spent up to now is 37.6 secs Computing kpt #: 309 total cpu time spent up to now is 37.7 secs Computing kpt #: 310 total cpu time spent up to now is 37.7 secs Computing kpt #: 311 total cpu time spent up to now is 37.8 secs Computing kpt #: 312 total cpu time spent up to now is 37.9 secs Computing kpt #: 313 total cpu time spent up to now is 38.0 secs Computing kpt #: 314 total cpu time spent up to now is 38.1 secs Computing kpt #: 315 total cpu time spent up to now is 38.2 secs Computing kpt #: 316 total cpu time spent up to now is 38.3 secs Computing kpt #: 317 total cpu time spent up to now is 38.3 secs Computing kpt #: 318 total cpu time spent up to now is 38.4 secs Computing kpt #: 319 total cpu time spent up to now is 38.5 secs Computing kpt #: 320 total cpu time spent up to now is 38.6 secs Computing kpt #: 321 total cpu time spent up to now is 38.7 secs Computing kpt #: 322 total cpu time spent up to now is 38.8 secs Computing kpt #: 323 total cpu time spent up to now is 38.9 secs Computing kpt #: 324 total cpu time spent up to now is 39.0 secs Computing kpt #: 325 total cpu time spent up to now is 39.1 secs Computing kpt #: 326 total cpu time spent up to now is 39.2 secs Computing kpt #: 327 total cpu time spent up to now is 39.3 secs Computing kpt #: 328 total cpu time spent up to now is 39.4 secs Computing kpt #: 329 total cpu time spent up to now is 39.5 secs Computing kpt #: 330 total cpu time spent up to now is 39.6 secs Computing kpt #: 331 total cpu time spent up to now is 39.7 secs Computing kpt #: 332 total cpu time spent up to now is 39.8 secs Computing kpt #: 333 total cpu time spent up to now is 40.0 secs Computing kpt #: 334 total cpu time spent up to now is 40.1 secs Computing kpt #: 335 total cpu time spent up to now is 40.2 secs Computing kpt #: 336 total cpu time spent up to now is 40.3 secs Computing kpt #: 337 total cpu time spent up to now is 40.4 secs Computing kpt #: 338 total cpu time spent up to now is 40.5 secs Computing kpt #: 339 total cpu time spent up to now is 40.6 secs Computing kpt #: 340 total cpu time spent up to now is 40.7 secs Computing kpt #: 341 total cpu time spent up to now is 40.8 secs Computing kpt #: 342 total cpu time spent up to now is 40.9 secs Computing kpt #: 343 total cpu time spent up to now is 41.0 secs Computing kpt #: 344 total cpu time spent up to now is 41.1 secs Computing kpt #: 345 total cpu time spent up to now is 41.2 secs Computing kpt #: 346 total cpu time spent up to now is 41.4 secs Computing kpt #: 347 total cpu time spent up to now is 41.5 secs Computing kpt #: 348 total cpu time spent up to now is 41.6 secs Computing kpt #: 349 total cpu time spent up to now is 41.7 secs Computing kpt #: 350 total cpu time spent up to now is 41.8 secs Computing kpt #: 351 total cpu time spent up to now is 41.9 secs Computing kpt #: 352 total cpu time spent up to now is 42.0 secs Computing kpt #: 353 total cpu time spent up to now is 42.1 secs Computing kpt #: 354 total cpu time spent up to now is 42.2 secs Computing kpt #: 355 total cpu time spent up to now is 42.3 secs Computing kpt #: 356 total cpu time spent up to now is 42.5 secs Computing kpt #: 357 total cpu time spent up to now is 42.6 secs Computing kpt #: 358 total cpu time spent up to now is 42.7 secs Computing kpt #: 359 total cpu time spent up to now is 42.8 secs Computing kpt #: 360 total cpu time spent up to now is 42.9 secs Computing kpt #: 361 total cpu time spent up to now is 43.0 secs Computing kpt #: 362 total cpu time spent up to now is 43.1 secs Computing kpt #: 363 total cpu time spent up to now is 43.2 secs Computing kpt #: 364 total cpu time spent up to now is 43.3 secs Computing kpt #: 365 total cpu time spent up to now is 43.4 secs Computing kpt #: 366 total cpu time spent up to now is 43.5 secs Computing kpt #: 367 total cpu time spent up to now is 43.6 secs Computing kpt #: 368 total cpu time spent up to now is 43.7 secs Computing kpt #: 369 total cpu time spent up to now is 43.8 secs Computing kpt #: 370 total cpu time spent up to now is 44.0 secs Computing kpt #: 371 total cpu time spent up to now is 44.1 secs Computing kpt #: 372 total cpu time spent up to now is 44.2 secs Computing kpt #: 373 total cpu time spent up to now is 44.2 secs Computing kpt #: 374 total cpu time spent up to now is 44.3 secs Computing kpt #: 375 total cpu time spent up to now is 44.4 secs Computing kpt #: 376 total cpu time spent up to now is 44.6 secs Computing kpt #: 377 total cpu time spent up to now is 44.7 secs Computing kpt #: 378 total cpu time spent up to now is 44.8 secs Computing kpt #: 379 total cpu time spent up to now is 44.9 secs Computing kpt #: 380 total cpu time spent up to now is 45.0 secs Computing kpt #: 381 total cpu time spent up to now is 45.1 secs Computing kpt #: 382 total cpu time spent up to now is 45.2 secs Computing kpt #: 383 total cpu time spent up to now is 45.3 secs Computing kpt #: 384 total cpu time spent up to now is 45.4 secs Computing kpt #: 385 total cpu time spent up to now is 45.5 secs Computing kpt #: 386 total cpu time spent up to now is 45.6 secs Computing kpt #: 387 total cpu time spent up to now is 45.7 secs Computing kpt #: 388 total cpu time spent up to now is 45.8 secs ethr = 7.14E-08, avg # of iterations = 20.5 total cpu time spent up to now is 45.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 949 PWs) bands (ev): 2.1664 2.1664 6.8405 6.8405 6.8405 6.8405 9.1541 9.1541 9.1541 9.1541 9.9360 9.9360 16.5061 16.5061 17.4391 17.4391 17.4391 17.4391 21.8360 21.8360 21.8413 21.8413 k = 0.0000 0.0098-0.0000 ( 949 PWs) bands (ev): 2.1681 2.1681 6.8408 6.8408 6.8411 6.8411 9.1531 9.1531 9.1539 9.1539 9.9351 9.9351 16.5039 16.5039 17.4290 17.4290 17.4419 17.4419 21.8388 21.8388 21.8394 21.8394 k = 0.0000 0.0196-0.0000 ( 949 PWs) bands (ev): 2.1731 2.1731 6.8417 6.8417 6.8428 6.8428 9.1500 9.1500 9.1533 9.1533 9.9327 9.9327 16.4969 16.4969 17.4000 17.4000 17.4501 17.4501 21.8337 21.8337 21.8413 21.8413 k = 0.0000 0.0294-0.0000 ( 949 PWs) bands (ev): 2.1814 2.1814 6.8431 6.8431 6.8457 6.8457 9.1449 9.1449 9.1522 9.1522 9.9286 9.9286 16.4830 16.4830 17.3559 17.3559 17.4637 17.4637 21.8241 21.8241 21.8451 21.8451 k = 0.0000 0.0392-0.0000 ( 945 PWs) bands (ev): 2.1931 2.1931 6.8451 6.8451 6.8497 6.8497 9.1377 9.1377 9.1507 9.1507 9.9229 9.9229 16.4586 16.4586 17.3031 17.3031 17.4828 17.4828 21.8108 21.8108 21.8503 21.8503 k = 0.0000 0.0490-0.0000 ( 949 PWs) bands (ev): 2.2081 2.2081 6.8476 6.8476 6.8548 6.8548 9.1286 9.1286 9.1487 9.1487 9.9158 9.9158 16.4191 16.4191 17.2493 17.2493 17.5072 17.5072 21.7938 21.7938 21.8569 21.8569 k = 0.0000 0.0588-0.0000 ( 957 PWs) bands (ev): 2.2264 2.2264 6.8507 6.8507 6.8609 6.8609 9.1175 9.1175 9.1462 9.1462 9.9073 9.9073 16.3591 16.3591 17.2032 17.2032 17.5369 17.5369 21.7732 21.7732 21.8649 21.8649 k = 0.0000 0.0686-0.0000 ( 957 PWs) bands (ev): 2.2480 2.2480 6.8544 6.8544 6.8681 6.8681 9.1047 9.1047 9.1432 9.1432 9.8975 9.8975 16.2750 16.2750 17.1716 17.1716 17.5718 17.5718 21.7491 21.7491 21.8745 21.8745 k = 0.0000 0.0784-0.0000 ( 957 PWs) bands (ev): 2.2729 2.2729 6.8585 6.8585 6.8762 6.8762 9.0901 9.0901 9.1396 9.1396 9.8866 9.8866 16.1664 16.1664 17.1573 17.1573 17.6117 17.6117 21.7216 21.7216 21.8856 21.8856 k = 0.0000 0.0882-0.0000 ( 957 PWs) bands (ev): 2.3011 2.3011 6.8632 6.8632 6.8852 6.8852 9.0738 9.0738 9.1353 9.1353 9.8748 9.8748 16.0362 16.0362 17.1602 17.1602 17.6567 17.6567 21.6908 21.6908 21.8981 21.8981 k = 0.0000 0.0980-0.0000 ( 965 PWs) bands (ev): 2.3325 2.3325 6.8683 6.8683 6.8950 6.8950 9.0560 9.0560 9.1303 9.1303 9.8621 9.8621 15.8884 15.8884 17.1780 17.1780 17.7065 17.7065 21.6568 21.6568 21.9122 21.9122 k = 0.0000 0.1078-0.0000 ( 965 PWs) bands (ev): 2.3671 2.3671 6.8739 6.8739 6.9055 6.9055 9.0367 9.0367 9.1246 9.1246 9.8488 9.8488 15.7275 15.7275 17.2080 17.2080 17.7611 17.7611 21.6199 21.6199 21.9277 21.9277 k = 0.0000 0.1176-0.0000 ( 965 PWs) bands (ev): 2.4049 2.4049 6.8800 6.8800 6.9167 6.9167 9.0160 9.0160 9.1181 9.1181 9.8350 9.8350 15.5568 15.5568 17.2482 17.2482 17.8202 17.8202 21.5802 21.5802 21.9447 21.9447 k = 0.0000 0.1275-0.0000 ( 964 PWs) bands (ev): 2.4459 2.4459 6.8864 6.8864 6.9285 6.9285 8.9941 8.9941 9.1108 9.1108 9.8210 9.8210 15.3791 15.3791 17.2968 17.2968 17.8839 17.8839 21.5379 21.5379 21.9632 21.9632 k = 0.0000 0.1373-0.0000 ( 964 PWs) bands (ev): 2.4900 2.4900 6.8933 6.8933 6.9407 6.9407 8.9710 8.9710 9.1025 9.1025 9.8069 9.8069 15.1967 15.1967 17.3526 17.3526 17.9519 17.9519 21.4931 21.4931 21.9832 21.9832 k = 0.0000 0.1471-0.0000 ( 972 PWs) bands (ev): 2.5373 2.5373 6.9005 6.9005 6.9532 6.9532 8.9469 8.9469 9.0933 9.0933 9.7929 9.7929 15.0111 15.0111 17.4147 17.4147 18.0240 18.0240 21.4461 21.4461 22.0047 22.0047 k = 0.0000 0.1569-0.0000 ( 972 PWs) bands (ev): 2.5875 2.5875 6.9080 6.9080 6.9660 6.9660 8.9218 8.9218 9.0830 9.0830 9.7792 9.7792 14.8237 14.8237 17.4825 17.4825 18.1003 18.1003 21.3971 21.3971 22.0277 22.0277 k = 0.0000 0.1667-0.0000 ( 972 PWs) bands (ev): 2.6408 2.6408 6.9159 6.9159 6.9788 6.9788 8.8958 8.8958 9.0718 9.0718 9.7658 9.7658 14.6356 14.6356 17.5553 17.5553 18.1804 18.1804 21.3462 21.3462 22.0522 22.0522 k = 0.0000 0.1765-0.0000 ( 972 PWs) bands (ev): 2.6971 2.6971 6.9240 6.9240 6.9916 6.9916 8.8690 8.8690 9.0595 9.0595 9.7531 9.7531 14.4475 14.4475 17.6329 17.6329 18.2642 18.2642 21.2937 21.2937 22.0783 22.0783 k = 0.0000 0.1863-0.0000 ( 964 PWs) bands (ev): 2.7563 2.7563 6.9323 6.9323 7.0042 7.0042 8.8415 8.8415 9.0462 9.0462 9.7410 9.7410 14.2604 14.2604 17.7148 17.7148 18.3518 18.3518 21.2399 21.2399 22.1060 22.1060 k = 0.0000 0.1961-0.0000 ( 964 PWs) bands (ev): 2.8184 2.8184 6.9409 6.9409 7.0165 7.0165 8.8132 8.8132 9.0319 9.0319 9.7298 9.7298 14.0747 14.0747 17.8006 17.8006 18.4427 18.4427 21.1849 21.1849 22.1352 22.1352 k = 0.0000 0.2059-0.0000 ( 964 PWs) bands (ev): 2.8833 2.8833 6.9496 6.9496 7.0282 7.0282 8.7844 8.7844 9.0167 9.0167 9.7193 9.7193 13.8911 13.8911 17.8903 17.8903 18.5371 18.5371 21.1289 21.1289 22.1660 22.1660 k = 0.0000 0.2157-0.0000 ( 960 PWs) bands (ev): 2.9510 2.9510 6.9584 6.9584 7.0394 7.0394 8.7548 8.7548 9.0006 9.0006 9.7098 9.7098 13.7100 13.7100 17.9835 17.9835 18.6346 18.6346 21.0723 21.0723 22.1984 22.1984 k = 0.0000 0.2255-0.0000 ( 964 PWs) bands (ev): 3.0214 3.0214 6.9673 6.9673 7.0498 7.0498 8.7246 8.7246 8.9837 8.9837 9.7012 9.7012 13.5321 13.5321 18.0801 18.0801 18.7352 18.7352 21.0151 21.0151 22.2324 22.2324 k = 0.0000 0.2353-0.0000 ( 964 PWs) bands (ev): 3.0944 3.0944 6.9763 6.9763 7.0592 7.0592 8.6938 8.6938 8.9661 8.9661 9.6936 9.6936 13.3577 13.3577 18.1798 18.1798 18.8388 18.8388 20.9577 20.9577 22.2681 22.2681 k = 0.0000 0.2451-0.0000 ( 956 PWs) bands (ev): 3.1700 3.1700 6.9852 6.9852 7.0675 7.0675 8.6622 8.6622 8.9479 8.9479 9.6868 9.6868 13.1873 13.1873 18.2824 18.2824 18.9452 18.9452 20.9002 20.9002 22.3055 22.3055 k = 0.0000 0.2549-0.0000 ( 956 PWs) bands (ev): 3.2480 3.2480 6.9942 6.9942 7.0745 7.0745 8.6298 8.6298 8.9293 8.9293 9.6810 9.6810 13.0212 13.0212 18.3879 18.3879 19.0543 19.0543 20.8428 20.8428 22.3446 22.3446 k = 0.0000 0.2647-0.0000 ( 956 PWs) bands (ev): 3.3284 3.3284 7.0031 7.0031 7.0801 7.0801 8.5966 8.5966 8.9103 8.9103 9.6759 9.6759 12.8601 12.8601 18.4960 18.4960 19.1660 19.1660 20.7859 20.7859 22.3854 22.3854 k = 0.0000 0.2745-0.0000 ( 956 PWs) bands (ev): 3.4111 3.4111 7.0118 7.0118 7.0840 7.0840 8.5624 8.5624 8.8912 8.8912 9.6717 9.6717 12.7041 12.7041 18.6067 18.6067 19.2803 19.2803 20.7295 20.7295 22.4281 22.4281 k = 0.0000 0.2843-0.0000 ( 956 PWs) bands (ev): 3.4960 3.4960 7.0205 7.0205 7.0863 7.0863 8.5273 8.5273 8.8720 8.8720 9.6682 9.6682 12.5538 12.5538 18.7196 18.7196 19.3969 19.3969 20.6740 20.6740 22.4725 22.4725 k = 0.0000 0.2941-0.0000 ( 956 PWs) bands (ev): 3.5830 3.5830 7.0289 7.0289 7.0865 7.0865 8.4910 8.4910 8.8529 8.8529 9.6654 9.6654 12.4095 12.4095 18.8348 18.8348 19.5158 19.5158 20.6194 20.6194 22.5188 22.5188 k = 0.0000 0.3039-0.0000 ( 964 PWs) bands (ev): 3.6719 3.6719 7.0372 7.0372 7.0847 7.0847 8.4535 8.4535 8.8340 8.8340 9.6632 9.6632 12.2716 12.2716 18.9519 18.9519 19.6369 19.6369 20.5661 20.5661 22.5670 22.5670 k = 0.0000 0.3137-0.0000 ( 964 PWs) bands (ev): 3.7625 3.7625 7.0452 7.0452 7.0805 7.0805 8.4148 8.4148 8.8154 8.8154 9.6615 9.6615 12.1404 12.1404 19.0710 19.0710 19.7600 19.7600 20.5143 20.5143 22.6170 22.6170 k = 0.0000 0.3235-0.0000 ( 972 PWs) bands (ev): 3.8549 3.8549 7.0529 7.0529 7.0738 7.0738 8.3749 8.3749 8.7972 8.7972 9.6603 9.6603 12.0163 12.0163 19.1918 19.1918 19.8850 19.8850 20.4640 20.4640 22.6689 22.6689 k = 0.0000 0.3333-0.0000 ( 972 PWs) bands (ev): 3.9486 3.9486 7.0604 7.0604 7.0644 7.0644 8.3339 8.3339 8.7795 8.7795 9.6595 9.6595 11.8995 11.8995 19.3141 19.3141 20.0116 20.0116 20.4160 20.4160 22.7227 22.7227 k = 0.0000 0.3431-0.0000 ( 964 PWs) bands (ev): 4.0436 4.0436 7.0520 7.0520 7.0675 7.0675 8.2919 8.2919 8.7625 8.7625 9.6591 9.6591 11.7902 11.7902 19.4379 19.4379 20.1388 20.1388 20.3711 20.3711 22.7783 22.7783 k = 0.0000 0.3529-0.0000 ( 964 PWs) bands (ev): 4.1396 4.1396 7.0364 7.0364 7.0743 7.0743 8.2492 8.2492 8.7461 8.7461 9.6590 9.6590 11.6886 11.6886 19.5627 19.5627 20.2574 20.2574 20.3386 20.3386 22.8356 22.8356 k = 0.0000 0.3627-0.0000 ( 964 PWs) bands (ev): 4.2364 4.2364 7.0175 7.0175 7.0807 7.0807 8.2060 8.2060 8.7305 8.7305 9.6591 9.6591 11.5949 11.5949 19.6885 19.6885 20.2704 20.2704 20.4155 20.4155 22.8941 22.8941 k = 0.0000 0.3725-0.0000 ( 968 PWs) bands (ev): 4.3335 4.3335 6.9948 6.9948 7.0867 7.0867 8.1629 8.1629 8.7158 8.7158 9.6594 9.6594 11.5089 11.5089 19.8150 19.8150 20.2344 20.2344 20.5453 20.5453 22.9535 22.9535 k = 0.0000 0.3824-0.0000 ( 968 PWs) bands (ev): 4.4307 4.4307 6.9684 6.9684 7.0923 7.0923 8.1204 8.1204 8.7020 8.7020 9.6599 9.6599 11.4307 11.4307 19.9417 19.9417 20.1977 20.1977 20.6798 20.6798 23.0128 23.0128 k = 0.0000 0.3922-0.0000 ( 960 PWs) bands (ev): 4.5274 4.5274 6.9381 6.9381 7.0975 7.0975 8.0790 8.0790 8.6892 8.6892 9.6605 9.6605 11.3601 11.3601 20.0684 20.0684 20.1629 20.1629 20.8163 20.8163 23.0700 23.0700 k = 0.0000 0.4020-0.0000 ( 960 PWs) bands (ev): 4.6231 4.6231 6.9038 6.9038 7.1023 7.1023 8.0393 8.0393 8.6773 8.6773 9.6612 9.6612 11.2970 11.2970 20.1305 20.1305 20.1945 20.1945 20.9542 20.9542 23.1213 23.1213 k = 0.0000 0.4118-0.0000 ( 956 PWs) bands (ev): 4.7172 4.7172 6.8659 6.8659 7.1066 7.1066 8.0020 8.0020 8.6665 8.6665 9.6619 9.6619 11.2412 11.2412 20.1007 20.1007 20.3194 20.3194 21.0931 21.0931 23.1585 23.1585 k = 0.0000 0.4216-0.0000 ( 956 PWs) bands (ev): 4.8088 4.8088 6.8248 6.8248 7.1105 7.1105 7.9676 7.9676 8.6568 8.6568 9.6626 9.6626 11.1923 11.1923 20.0738 20.0738 20.4421 20.4421 21.2327 21.2327 23.1663 23.1663 k = 0.0000 0.4314-0.0000 ( 952 PWs) bands (ev): 4.8968 4.8968 6.7813 6.7813 7.1140 7.1140 7.9366 7.9366 8.6481 8.6481 9.6633 9.6633 11.1501 11.1501 20.0499 20.0499 20.5616 20.5616 21.3725 21.3725 23.1303 23.1303 k = 0.0000 0.4412-0.0000 ( 952 PWs) bands (ev): 4.9799 4.9799 6.7365 6.7365 7.1169 7.1169 7.9094 7.9094 8.6406 8.6406 9.6639 9.6639 11.1143 11.1143 20.0289 20.0289 20.6763 20.6763 21.5118 21.5118 23.0562 23.0562 k = 0.0000 0.4510-0.0000 ( 952 PWs) bands (ev): 5.0565 5.0565 6.6922 6.6922 7.1195 7.1195 7.8861 7.8861 8.6342 8.6342 9.6645 9.6645 11.0845 11.0845 20.0111 20.0111 20.7841 20.7841 21.6494 21.6494 22.9647 22.9647 k = 0.0000 0.4608-0.0000 ( 952 PWs) bands (ev): 5.1244 5.1244 6.6503 6.6503 7.1215 7.1215 7.8670 7.8670 8.6289 8.6289 9.6650 9.6650 11.0606 11.0606 19.9964 19.9964 20.8820 20.8820 21.7833 21.7833 22.8720 22.8720 k = 0.0000 0.4706-0.0000 ( 964 PWs) bands (ev): 5.1815 5.1815 6.6133 6.6133 7.1232 7.1232 7.8521 7.8521 8.6249 8.6249 9.6654 9.6654 11.0423 11.0423 19.9849 19.9849 20.9662 20.9662 21.9099 21.9099 22.7882 22.7882 k = 0.0000 0.4804-0.0000 ( 972 PWs) bands (ev): 5.2249 5.2249 6.5841 6.5841 7.1243 7.1243 7.8415 7.8415 8.6219 8.6219 9.6657 9.6657 11.0293 11.0293 19.9767 19.9767 21.0320 21.0320 22.0217 22.0217 22.7214 22.7214 k = 0.0000 0.4902-0.0000 ( 972 PWs) bands (ev): 5.2522 5.2522 6.5653 6.5653 7.1250 7.1250 7.8351 7.8351 8.6202 8.6202 9.6659 9.6659 11.0216 11.0216 19.9718 19.9718 21.0743 21.0743 22.1044 22.1044 22.6781 22.6781 k = 0.0000 0.5000-0.0000 ( 972 PWs) bands (ev): 5.2616 5.2616 6.5588 6.5588 7.1252 7.1252 7.8330 7.8330 8.6196 8.6196 9.6660 9.6660 11.0190 11.0190 19.9701 19.9701 21.0890 21.0890 22.1363 22.1363 22.6630 22.6630 k = 0.0000 0.5000-0.0000 ( 972 PWs) bands (ev): 5.2616 5.2616 6.5588 6.5588 7.1252 7.1252 7.8330 7.8330 8.6196 8.6196 9.6660 9.6660 11.0190 11.0190 19.9701 19.9701 21.0890 21.0890 22.1363 22.1363 22.6630 22.6630 k = 0.0098 0.5000-0.0000 ( 972 PWs) bands (ev): 5.2633 5.2633 6.5568 6.5568 7.1261 7.1261 7.8346 7.8346 8.6204 8.6204 9.6651 9.6651 11.0190 11.0190 19.9661 19.9661 21.0816 21.0816 22.1250 22.1250 22.6570 22.6570 k = 0.0196 0.5000-0.0000 ( 968 PWs) bands (ev): 5.2686 5.2686 6.5511 6.5511 7.1288 7.1288 7.8396 7.8396 8.6230 8.6230 9.6625 9.6625 11.0191 11.0191 19.9541 19.9541 21.0586 21.0586 22.0940 22.0940 22.6380 22.6380 k = 0.0294 0.5000-0.0000 ( 958 PWs) bands (ev): 5.2773 5.2773 6.5418 6.5418 7.1332 7.1332 7.8478 7.8478 8.6272 8.6272 9.6581 9.6581 11.0192 11.0192 19.9337 19.9337 21.0174 21.0174 22.0508 22.0508 22.6048 22.6048 k = 0.0392 0.5000-0.0000 ( 954 PWs) bands (ev): 5.2895 5.2895 6.5291 6.5291 7.1391 7.1391 7.8589 7.8589 8.6332 8.6332 9.6521 9.6521 11.0193 11.0193 19.9046 19.9046 20.9547 20.9547 22.0052 22.0052 22.5584 22.5584 k = 0.0490 0.5000-0.0000 ( 954 PWs) bands (ev): 5.3052 5.3052 6.5132 6.5132 7.1467 7.1467 7.8729 7.8729 8.6411 8.6411 9.6444 9.6444 11.0194 11.0194 19.8663 19.8663 20.8681 20.8681 21.9654 21.9654 22.5045 22.5045 k = 0.0588 0.5000-0.0000 ( 954 PWs) bands (ev): 5.3242 5.3242 6.4945 6.4945 7.1556 7.1556 7.8894 7.8894 8.6507 8.6507 9.6352 9.6352 11.0196 11.0196 19.8182 19.8182 20.7568 20.7568 21.9367 21.9367 22.4501 22.4501 k = 0.0686 0.5000-0.0000 ( 956 PWs) bands (ev): 5.3466 5.3466 6.4734 6.4734 7.1659 7.1659 7.9082 7.9082 8.6622 8.6622 9.6244 9.6244 11.0198 11.0198 19.7600 19.7600 20.6227 20.6227 21.9209 21.9209 22.4014 22.4014 k = 0.0784 0.5000-0.0000 ( 956 PWs) bands (ev): 5.3722 5.3722 6.4501 6.4501 7.1775 7.1775 7.9289 7.9289 8.6758 8.6758 9.6122 9.6122 11.0200 11.0200 19.6913 19.6913 20.4694 20.4694 21.9165 21.9165 22.3633 22.3633 k = 0.0882 0.5000-0.0000 ( 960 PWs) bands (ev): 5.4011 5.4011 6.4250 6.4250 7.1903 7.1903 7.9511 7.9511 8.6913 8.6913 9.5986 9.5986 11.0202 11.0202 19.6119 19.6119 20.3009 20.3009 21.9211 21.9211 22.3393 22.3393 k = 0.0980 0.5000-0.0000 ( 960 PWs) bands (ev): 5.4331 5.4331 6.3983 6.3983 7.2043 7.2043 7.9747 7.9747 8.7090 8.7090 9.5839 9.5839 11.0204 11.0204 19.5217 19.5217 20.1211 20.1211 21.9317 21.9317 22.3319 22.3319 k = 0.1078 0.5000-0.0000 ( 954 PWs) bands (ev): 5.4680 5.4680 6.3704 6.3704 7.2195 7.2195 7.9992 7.9992 8.7290 8.7290 9.5680 9.5680 11.0206 11.0206 19.4207 19.4207 19.9337 19.9337 21.9464 21.9464 22.3421 22.3421 k = 0.1176 0.5000-0.0000 ( 954 PWs) bands (ev): 5.5059 5.5059 6.3415 6.3415 7.2359 7.2359 8.0243 8.0243 8.7511 8.7511 9.5511 9.5511 11.0208 11.0208 19.3087 19.3087 19.7419 19.7419 21.9641 21.9641 22.3696 22.3696 k = 0.1275 0.5000-0.0000 ( 950 PWs) bands (ev): 5.5465 5.5465 6.3118 6.3118 7.2536 7.2536 8.0498 8.0498 8.7756 8.7756 9.5335 9.5335 11.0209 11.0209 19.1848 19.1848 19.5491 19.5491 21.9852 21.9852 22.4130 22.4130 k = 0.1373 0.5000-0.0000 ( 954 PWs) bands (ev): 5.5896 5.5896 6.2817 6.2817 7.2726 7.2726 8.0754 8.0754 8.8024 8.8024 9.5151 9.5151 11.0209 11.0209 19.0476 19.0476 19.3592 19.3592 22.0102 22.0102 22.4702 22.4702 k = 0.1471 0.5000-0.0000 ( 954 PWs) bands (ev): 5.6351 5.6351 6.2512 6.2512 7.2929 7.2929 8.1008 8.1008 8.8315 8.8315 9.4963 9.4963 11.0209 11.0209 18.8947 18.8947 19.1767 19.1767 22.0400 22.0400 22.5390 22.5390 k = 0.1569 0.5000-0.0000 ( 956 PWs) bands (ev): 5.6826 5.6826 6.2207 6.2207 7.3146 7.3146 8.1260 8.1260 8.8629 8.8629 9.4773 9.4773 11.0208 11.0208 18.7246 18.7246 19.0047 19.0047 22.0750 22.0750 22.5914 22.5914 k = 0.1667 0.5000-0.0000 ( 956 PWs) bands (ev): 5.7317 5.7317 6.1906 6.1906 7.3378 7.3378 8.1507 8.1507 8.8965 8.8965 9.4582 9.4582 11.0205 11.0205 18.5389 18.5389 18.8434 18.8434 22.1155 22.1155 22.5714 22.5714 k = 0.1765 0.5000-0.0000 ( 956 PWs) bands (ev): 5.7820 5.7820 6.1612 6.1612 7.3626 7.3626 8.1749 8.1749 8.9320 8.9320 9.4394 9.4394 11.0201 11.0201 18.3420 18.3420 18.6896 18.6896 22.1615 22.1615 22.5489 22.5489 k = 0.1863 0.5000-0.0000 ( 956 PWs) bands (ev): 5.8324 5.8324 6.1334 6.1334 7.3891 7.3891 8.1984 8.1984 8.9691 8.9691 9.4214 9.4214 11.0196 11.0196 18.1379 18.1379 18.5405 18.5405 22.2128 22.2128 22.5257 22.5257 k = 0.1961 0.5000-0.0000 ( 952 PWs) bands (ev): 5.8810 5.8810 6.1091 6.1091 7.4175 7.4175 8.2213 8.2213 9.0072 9.0072 9.4046 9.4046 11.0188 11.0188 17.9298 17.9298 18.3941 18.3941 22.2693 22.2693 22.5018 22.5018 k = 0.2059 0.5000-0.0000 ( 952 PWs) bands (ev): 5.9230 5.9230 6.0927 6.0927 7.4477 7.4477 8.2434 8.2434 9.0457 9.0457 9.3900 9.3900 11.0178 11.0178 17.7195 17.7195 18.2494 18.2494 22.3303 22.3303 22.4779 22.4779 k = 0.2157 0.5000-0.0000 ( 956 PWs) bands (ev): 5.9481 5.9481 6.0943 6.0943 7.4801 7.4801 8.2649 8.2649 9.0831 9.0831 9.3790 9.3790 11.0165 11.0165 17.5083 17.5083 18.1059 18.1059 22.3931 22.3931 22.4563 22.4563 k = 0.2255 0.5000-0.0000 ( 952 PWs) bands (ev): 5.9485 5.9485 6.1216 6.1216 7.5147 7.5147 8.2858 8.2858 9.1174 9.1174 9.3736 9.3736 11.0149 11.0149 17.2970 17.2970 17.9636 17.9636 22.4173 22.4173 22.4775 22.4775 k = 0.2353 0.5000-0.0000 ( 952 PWs) bands (ev): 5.9325 5.9325 6.1658 6.1658 7.5516 7.5516 8.3061 8.3061 9.1454 9.1454 9.3770 9.3770 11.0130 11.0130 17.0862 17.0862 17.8225 17.8225 22.3954 22.3954 22.5487 22.5487 k = 0.2451 0.5000-0.0000 ( 956 PWs) bands (ev): 5.9098 5.9098 6.2169 6.2169 7.5911 7.5911 8.3258 8.3258 9.1642 9.1642 9.3922 9.3922 11.0106 11.0106 16.8763 16.8763 17.6828 17.6828 22.3698 22.3698 22.6274 22.6274 k = 0.2549 0.5000-0.0000 ( 956 PWs) bands (ev): 5.8847 5.8847 6.2704 6.2704 7.6331 7.6331 8.3450 8.3450 9.1730 9.1730 9.4199 9.4199 11.0078 11.0078 16.6677 16.6677 17.5448 17.5448 22.3435 22.3435 22.7106 22.7106 k = 0.2647 0.5000-0.0000 ( 956 PWs) bands (ev): 5.8587 5.8587 6.3243 6.3243 7.6778 7.6778 8.3639 8.3639 9.1741 9.1741 9.4581 9.4581 11.0045 11.0045 16.4607 16.4607 17.4086 17.4086 22.3169 22.3169 22.7976 22.7976 k = 0.2745 0.5000-0.0000 ( 956 PWs) bands (ev): 5.8326 5.8326 6.3776 6.3776 7.7251 7.7251 8.3825 8.3825 9.1706 9.1706 9.5035 9.5035 11.0005 11.0005 16.2556 16.2556 17.2746 17.2746 22.2903 22.2903 22.8883 22.8883 k = 0.2843 0.5000-0.0000 ( 956 PWs) bands (ev): 5.8069 5.8069 6.4295 6.4295 7.7750 7.7750 8.4009 8.4009 9.1651 9.1651 9.5538 9.5538 10.9959 10.9959 16.0526 16.0526 17.1429 17.1429 22.2638 22.2638 22.9824 22.9824 k = 0.2941 0.5000-0.0000 ( 960 PWs) bands (ev): 5.7817 5.7817 6.4795 6.4795 7.8271 7.8271 8.4192 8.4192 9.1595 9.1595 9.6072 9.6072 10.9905 10.9905 15.8521 15.8521 17.0138 17.0138 22.2374 22.2374 23.0796 23.0796 k = 0.3039 0.5000-0.0000 ( 960 PWs) bands (ev): 5.7571 5.7571 6.5272 6.5272 7.8812 7.8812 8.4375 8.4375 9.1551 9.1551 9.6626 9.6626 10.9843 10.9843 15.6543 15.6543 16.8876 16.8876 22.2114 22.2114 23.1799 23.1799 k = 0.3137 0.5000-0.0000 ( 956 PWs) bands (ev): 5.7334 5.7334 6.5724 6.5724 7.9366 7.9366 8.4560 8.4560 9.1529 9.1529 9.7195 9.7195 10.9772 10.9772 15.4596 15.4596 16.7646 16.7646 22.1859 22.1859 23.2830 23.2830 k = 0.3235 0.5000-0.0000 ( 958 PWs) bands (ev): 5.7105 5.7105 6.6148 6.6148 7.9925 7.9925 8.4748 8.4748 9.1538 9.1538 9.7771 9.7771 10.9689 10.9689 15.2681 15.2681 16.6451 16.6451 22.1609 22.1609 23.3887 23.3887 k = 0.3333 0.5000-0.0000 ( 958 PWs) bands (ev): 5.6886 5.6886 6.6544 6.6544 8.0480 8.0480 8.4939 8.4939 9.1588 9.1588 9.8351 9.8351 10.9595 10.9595 15.0803 15.0803 16.5292 16.5292 22.1366 22.1366 23.4970 23.4970 k = 0.3431 0.5000-0.0000 ( 958 PWs) bands (ev): 5.6677 5.6677 6.6910 6.6910 8.1020 8.1020 8.5134 8.5134 9.1690 9.1690 9.8931 9.8931 10.9488 10.9488 14.8966 14.8966 16.4174 16.4174 22.1130 22.1130 23.6075 23.6075 k = 0.3529 0.5000-0.0000 ( 958 PWs) bands (ev): 5.6478 5.6478 6.7247 6.7247 8.1533 8.1533 8.5333 8.5333 9.1854 9.1854 9.9506 9.9506 10.9366 10.9366 14.7173 14.7173 16.3100 16.3100 22.0903 22.0903 23.7201 23.7201 k = 0.3627 0.5000-0.0000 ( 958 PWs) bands (ev): 5.6290 5.6290 6.7556 6.7556 8.2006 8.2006 8.5533 8.5533 9.2092 9.2092 10.0073 10.0073 10.9228 10.9228 14.5430 14.5430 16.2072 16.2072 22.0686 22.0686 23.8345 23.8345 k = 0.3725 0.5000-0.0000 ( 962 PWs) bands (ev): 5.6114 5.6114 6.7836 6.7836 8.2431 8.2431 8.5729 8.5729 9.2413 9.2413 10.0628 10.0628 10.9072 10.9072 14.3742 14.3742 16.1093 16.1093 22.0479 22.0479 23.9505 23.9505 k = 0.3824 0.5000-0.0000 ( 962 PWs) bands (ev): 5.5949 5.5949 6.8089 6.8089 8.2803 8.2803 8.5916 8.5916 9.2824 9.2824 10.1165 10.1165 10.8898 10.8898 14.2115 14.2115 16.0167 16.0167 22.0284 22.0284 24.0676 24.0676 k = 0.3922 0.5000-0.0000 ( 958 PWs) bands (ev): 5.5797 5.5797 6.8316 6.8316 8.3122 8.3122 8.6087 8.6087 9.3325 9.3325 10.1681 10.1681 10.8703 10.8703 14.0557 14.0557 15.9299 15.9299 22.0101 22.0101 24.1855 24.1855 k = 0.4020 0.5000-0.0000 ( 966 PWs) bands (ev): 5.5657 5.5657 6.8519 6.8519 8.3389 8.3389 8.6238 8.6238 9.3913 9.3913 10.2168 10.2168 10.8487 10.8487 13.9076 13.9076 15.8489 15.8489 21.9931 21.9931 24.3033 24.3033 k = 0.4118 0.5000-0.0000 ( 966 PWs) bands (ev): 5.5529 5.5529 6.8698 6.8698 8.3612 8.3612 8.6365 8.6365 9.4576 9.4576 10.2619 10.2619 10.8252 10.8252 13.7681 13.7681 15.7744 15.7744 21.9775 21.9775 24.4204 24.4204 k = 0.4216 0.5000-0.0000 ( 972 PWs) bands (ev): 5.5415 5.5415 6.8855 6.8855 8.3796 8.3796 8.6469 8.6469 9.5301 9.5301 10.3026 10.3026 10.7998 10.7998 13.6382 13.6382 15.7065 15.7065 21.9634 21.9634 24.5354 24.5354 k = 0.4314 0.5000-0.0000 ( 972 PWs) bands (ev): 5.5313 5.5313 6.8991 6.8991 8.3946 8.3946 8.6552 8.6552 9.6070 9.6070 10.3375 10.3375 10.7733 10.7733 13.5192 13.5192 15.6457 15.6457 21.9507 21.9507 24.6467 24.6467 k = 0.4412 0.5000-0.0000 ( 972 PWs) bands (ev): 5.5224 5.5224 6.9106 6.9106 8.4068 8.4068 8.6617 8.6617 9.6864 9.6864 10.3651 10.3651 10.7466 10.7466 13.4122 13.4122 15.5922 15.5922 21.9397 21.9397 24.7516 24.7516 k = 0.4510 0.5000-0.0000 ( 972 PWs) bands (ev): 5.5149 5.5149 6.9202 6.9202 8.4166 8.4166 8.6666 8.6666 9.7661 9.7661 10.3834 10.3834 10.7214 10.7214 13.3185 13.3185 15.5464 15.5464 21.9302 21.9302 24.8468 24.8468 k = 0.4608 0.5000-0.0000 ( 968 PWs) bands (ev): 5.5088 5.5088 6.9280 6.9280 8.4242 8.4242 8.6703 8.6703 9.8438 9.8438 10.3903 10.3903 10.7001 10.7001 13.2396 13.2396 15.5085 15.5085 21.9224 21.9224 24.9281 24.9281 k = 0.4706 0.5000-0.0000 ( 968 PWs) bands (ev): 5.5039 5.5039 6.9340 6.9340 8.4300 8.4300 8.6729 8.6729 9.9163 9.9163 10.3850 10.3850 10.6845 10.6845 13.1766 13.1766 15.4787 15.4787 21.9163 21.9163 24.9917 24.9917 k = 0.4804 0.5000-0.0000 ( 968 PWs) bands (ev): 5.5005 5.5005 6.9382 6.9382 8.4339 8.4339 8.6746 8.6746 9.9789 9.9789 10.3700 10.3700 10.6750 10.6750 13.1307 13.1307 15.4573 15.4573 21.9120 21.9120 25.0359 25.0359 k = 0.4902 0.5000-0.0000 ( 968 PWs) bands (ev): 5.4984 5.4984 6.9408 6.9408 8.4363 8.4363 8.6756 8.6756 10.0241 10.0241 10.3529 10.3529 10.6704 10.6704 13.1028 13.1028 15.4444 15.4444 21.9093 21.9093 25.0612 25.0612 k = 0.5000 0.5000-0.0000 ( 952 PWs) bands (ev): 5.4978 5.4978 6.9416 6.9416 8.4371 8.4371 8.6760 8.6760 10.0411 10.0411 10.3451 10.3451 10.6691 10.6691 13.0935 13.0935 15.4402 15.4402 21.9085 21.9085 25.0694 25.0694 k = 0.5000 0.5000-0.0000 ( 952 PWs) bands (ev): 5.4978 5.4978 6.9416 6.9416 8.4371 8.4371 8.6760 8.6760 10.0411 10.0411 10.3451 10.3451 10.6691 10.6691 13.0935 13.0935 15.4402 15.4402 21.9085 21.9085 25.0694 25.0694 k = 0.4930 0.4930-0.0000 ( 970 PWs) bands (ev): 5.4985 5.4985 6.9407 6.9407 8.4363 8.4363 8.6756 8.6756 10.0237 10.0237 10.3527 10.3527 10.6708 10.6708 13.1031 13.1031 15.4446 15.4446 21.9094 21.9094 25.0610 25.0610 k = 0.4859 0.4859-0.0000 ( 970 PWs) bands (ev): 5.5006 5.5006 6.9381 6.9381 8.4338 8.4338 8.6746 8.6746 9.9788 9.9788 10.3647 10.3647 10.6799 10.6799 13.1313 13.1313 15.4581 15.4581 21.9121 21.9121 25.0351 25.0351 k = 0.4789 0.4789-0.0000 ( 970 PWs) bands (ev): 5.5040 5.5040 6.9338 6.9338 8.4297 8.4297 8.6729 8.6729 9.9186 9.9186 10.3617 10.3617 10.7056 10.7056 13.1762 13.1762 15.4808 15.4808 21.9164 21.9164 24.9905 24.9905 k = 0.4718 0.4718-0.0000 ( 970 PWs) bands (ev): 5.5088 5.5088 6.9276 6.9276 8.4236 8.4236 8.6706 8.6706 9.8509 9.8509 10.3344 10.3344 10.7517 10.7517 13.2350 13.2350 15.5133 15.5133 21.9224 21.9224 24.9272 24.9272 k = 0.4648 0.4648-0.0000 ( 970 PWs) bands (ev): 5.5147 5.5147 6.9197 6.9197 8.4155 8.4155 8.6675 8.6675 9.7800 9.7800 10.2856 10.2856 10.8143 10.8143 13.3043 13.3043 15.5561 15.5561 21.9297 21.9297 24.8476 24.8476 k = 0.4577 0.4577-0.0000 ( 970 PWs) bands (ev): 5.5216 5.5216 6.9099 6.9099 8.4050 8.4050 8.6638 8.6638 9.7081 9.7081 10.2221 10.2221 10.8877 10.8877 13.3810 13.3810 15.6099 15.6099 21.9380 21.9380 24.7555 24.7555 k = 0.4507 0.4507-0.0000 ( 970 PWs) bands (ev): 5.5293 5.5293 6.8983 6.8983 8.3917 8.3917 8.6593 8.6593 9.6368 9.6368 10.1493 10.1493 10.9677 10.9677 13.4616 13.4616 15.6755 15.6755 21.9472 21.9472 24.6552 24.6552 k = 0.4437 0.4437-0.0000 ( 970 PWs) bands (ev): 5.5375 5.5375 6.8848 6.8848 8.3753 8.3753 8.6540 8.6540 9.5673 9.5673 10.0711 10.0711 11.0521 11.0521 13.5434 13.5434 15.7535 15.7535 21.9566 21.9566 24.5501 24.5501 k = 0.4366 0.4366-0.0000 ( 964 PWs) bands (ev): 5.5460 5.5460 6.8694 6.8694 8.3555 8.3555 8.6481 8.6481 9.5008 9.5008 9.9903 9.9903 11.1397 11.1397 13.6238 13.6238 15.8446 15.8446 21.9659 21.9659 24.4429 24.4429 k = 0.4296 0.4296-0.0000 ( 960 PWs) bands (ev): 5.5543 5.5543 6.8523 6.8523 8.3318 8.3318 8.6414 8.6414 9.4382 9.4382 9.9088 9.9088 11.2296 11.2296 13.7011 13.7011 15.9488 15.9488 21.9744 21.9744 24.3355 24.3355 k = 0.4225 0.4225-0.0000 ( 960 PWs) bands (ev): 5.5619 5.5619 6.8335 6.8335 8.3040 8.3040 8.6340 8.6340 9.3804 9.3804 9.8282 9.8282 11.3214 11.3214 13.7739 13.7739 16.0663 16.0663 21.9813 21.9813 24.2290 24.2290 k = 0.4155 0.4155-0.0000 ( 960 PWs) bands (ev): 5.5682 5.5682 6.8133 6.8133 8.2720 8.2720 8.6259 8.6259 9.3280 9.3280 9.7496 9.7496 11.4147 11.4147 13.8413 13.8413 16.1968 16.1968 21.9860 21.9860 24.1246 24.1246 k = 0.4085 0.4085-0.0000 ( 964 PWs) bands (ev): 5.5726 5.5726 6.7920 6.7920 8.2359 8.2359 8.6171 8.6171 9.2817 9.2817 9.6737 9.6737 11.5094 11.5094 13.9030 13.9030 16.3397 16.3397 21.9873 21.9873 24.0230 24.0230 k = 0.4014 0.4014-0.0000 ( 960 PWs) bands (ev): 5.5743 5.5743 6.7701 6.7701 8.1963 8.1963 8.6075 8.6075 9.2417 9.2417 9.6010 9.6010 11.6052 11.6052 13.9590 13.9590 16.4943 16.4943 21.9844 21.9844 23.9247 23.9247 k = 0.3944 0.3944-0.0000 ( 960 PWs) bands (ev): 5.5722 5.5722 6.7483 6.7483 8.1538 8.1538 8.5972 8.5972 9.2079 9.2079 9.5320 9.5320 11.7022 11.7022 14.0096 14.0096 16.6594 16.6594 21.9760 21.9760 23.8303 23.8303 k = 0.3873 0.3873-0.0000 ( 960 PWs) bands (ev): 5.5653 5.5653 6.7272 6.7272 8.1091 8.1091 8.5860 8.5860 9.1800 9.1800 9.4670 9.4670 11.8002 11.8002 14.0553 14.0553 16.8342 16.8342 21.9611 21.9611 23.7402 23.7402 k = 0.3803 0.3803-0.0000 ( 952 PWs) bands (ev): 5.5526 5.5526 6.7080 6.7080 8.0632 8.0632 8.5740 8.5740 9.1576 9.1576 9.4062 9.4062 11.8991 11.8991 14.0966 14.0966 17.0174 17.0174 21.9385 21.9385 23.6548 23.6548 k = 0.3732 0.3732-0.0000 ( 952 PWs) bands (ev): 5.5331 5.5331 6.6915 6.6915 8.0170 8.0170 8.5609 8.5609 9.1401 9.1401 9.3498 9.3498 11.9990 11.9990 14.1341 14.1341 17.2079 17.2079 21.9070 21.9070 23.5744 23.5744 k = 0.3662 0.3662-0.0000 ( 952 PWs) bands (ev): 5.5056 5.5056 6.6787 6.6787 7.9712 7.9712 8.5469 8.5469 9.1269 9.1269 9.2980 9.2980 12.0998 12.0998 14.1685 14.1685 17.4048 17.4048 21.8659 21.8659 23.4994 23.4994 k = 0.3592 0.3592-0.0000 ( 948 PWs) bands (ev): 5.4698 5.4698 6.6703 6.6703 7.9265 7.9265 8.5318 8.5318 9.1172 9.1172 9.2511 9.2511 12.2014 12.2014 14.2002 14.2002 17.6070 17.6070 21.8146 21.8146 23.4300 23.4300 k = 0.3521 0.3521-0.0000 ( 948 PWs) bands (ev): 5.4251 5.4251 6.6670 6.6670 7.8833 7.8833 8.5156 8.5156 9.1100 9.1100 9.2097 9.2097 12.3038 12.3038 14.2299 14.2299 17.8134 17.8134 21.7526 21.7526 23.3666 23.3666 k = 0.3451 0.3451-0.0000 ( 946 PWs) bands (ev): 5.3717 5.3717 6.6687 6.6687 7.8420 7.8420 8.4986 8.4986 9.1037 9.1037 9.1749 9.1749 12.4071 12.4071 14.2581 14.2581 18.0232 18.0232 21.6802 21.6802 23.3096 23.3096 k = 0.3380 0.3380-0.0000 ( 946 PWs) bands (ev): 5.3100 5.3100 6.6755 6.6755 7.8025 7.8025 8.4808 8.4808 9.0945 9.0945 9.1500 9.1500 12.5111 12.5111 14.2850 14.2850 18.2352 18.2352 21.5977 21.5977 23.2593 23.2593 k = 0.3310 0.3310-0.0000 ( 946 PWs) bands (ev): 5.2406 5.2406 6.6870 6.6870 7.7650 7.7650 8.4625 8.4625 9.0786 9.0786 9.1385 9.1385 12.6159 12.6159 14.3112 14.3112 18.4487 18.4487 21.5056 21.5056 23.2161 23.2161 k = 0.3239 0.3239-0.0000 ( 951 PWs) bands (ev): 5.1644 5.1644 6.7024 6.7024 7.7294 7.7294 8.4441 8.4441 9.0584 9.0584 9.1373 9.1373 12.7214 12.7214 14.3370 14.3370 18.6624 18.6624 21.4050 21.4050 23.1808 23.1808 k = 0.3169 0.3169-0.0000 ( 951 PWs) bands (ev): 5.0824 5.0824 6.7213 6.7213 7.6955 7.6955 8.4259 8.4259 9.0384 9.0384 9.1415 9.1415 12.8277 12.8277 14.3627 14.3627 18.8755 18.8755 21.2968 21.2968 23.1539 23.1539 k = 0.3099 0.3099-0.0000 ( 955 PWs) bands (ev): 4.9954 4.9954 6.7428 6.7428 7.6632 7.6632 8.4085 8.4085 9.0205 9.0205 9.1489 9.1489 12.9347 12.9347 14.3886 14.3886 19.0866 19.0866 21.1821 21.1821 23.1362 23.1362 k = 0.3028 0.3028-0.0000 ( 959 PWs) bands (ev): 4.9045 4.9045 6.7661 6.7661 7.6322 7.6322 8.3922 8.3922 9.0051 9.0051 9.1585 9.1585 13.0423 13.0423 14.4150 14.4150 19.2946 19.2946 21.0619 21.0619 23.1288 23.1288 k = 0.2958 0.2958-0.0000 ( 959 PWs) bands (ev): 4.8103 4.8103 6.7906 6.7906 7.6024 7.6024 8.3777 8.3777 8.9922 8.9922 9.1699 9.1699 13.1507 13.1507 14.4421 14.4421 19.4979 19.4979 20.9374 20.9374 23.1326 23.1326 k = 0.2887 0.2887-0.0000 ( 959 PWs) bands (ev): 4.7138 4.7138 6.8156 6.8156 7.5735 7.5735 8.3654 8.3654 8.9817 8.9817 9.1827 9.1827 13.2597 13.2597 14.4703 14.4703 19.6949 19.6949 20.8095 20.8095 23.1491 23.1491 k = 0.2817 0.2817-0.0000 ( 967 PWs) bands (ev): 4.6154 4.6154 6.8404 6.8404 7.5455 7.5455 8.3558 8.3558 8.9734 8.9734 9.1969 9.1969 13.3693 13.3693 14.4996 14.4996 19.8838 19.8838 20.6794 20.6794 23.1794 23.1794 k = 0.2746 0.2746-0.0000 ( 969 PWs) bands (ev): 4.5160 4.5160 6.8645 6.8645 7.5180 7.5180 8.3493 8.3493 8.9671 8.9671 9.2124 9.2124 13.4795 13.4795 14.5304 14.5304 20.0615 20.0615 20.5492 20.5492 23.2251 23.2251 k = 0.2676 0.2676-0.0000 ( 971 PWs) bands (ev): 4.4159 4.4159 6.8874 6.8874 7.4909 7.4909 8.3463 8.3463 8.9626 8.9626 9.2289 9.2289 13.5903 13.5903 14.5628 14.5628 20.2183 20.2183 20.4276 20.4276 23.2874 23.2874 k = 0.2606 0.2606-0.0000 ( 963 PWs) bands (ev): 4.3157 4.3157 6.9085 6.9085 7.4642 7.4642 8.3470 8.3470 8.9598 8.9598 9.2464 9.2464 13.7015 13.7015 14.5970 14.5970 20.2434 20.2434 20.4248 20.4248 23.3677 23.3677 k = 0.2535 0.2535-0.0000 ( 959 PWs) bands (ev): 4.2157 4.2157 6.9277 6.9277 7.4378 7.4378 8.3515 8.3515 8.9584 8.9584 9.2649 9.2649 13.8133 13.8133 14.6334 14.6334 20.1241 20.1241 20.5527 20.5527 23.4668 23.4668 k = 0.2465 0.2465-0.0000 ( 959 PWs) bands (ev): 4.1163 4.1163 6.9445 6.9445 7.4115 7.4115 8.3601 8.3601 8.9583 8.9583 9.2842 9.2842 13.9253 13.9253 14.6719 14.6719 19.9921 19.9921 20.6795 20.6795 23.5850 23.5850 k = 0.2394 0.2394-0.0000 ( 959 PWs) bands (ev): 4.0177 4.0177 6.9589 6.9589 7.3853 7.3853 8.3726 8.3726 8.9595 8.9595 9.3044 9.3044 14.0377 14.0377 14.7130 14.7130 19.8586 19.8586 20.7944 20.7944 23.7222 23.7222 k = 0.2324 0.2324-0.0000 ( 963 PWs) bands (ev): 3.9204 3.9204 6.9708 6.9708 7.3593 7.3593 8.3889 8.3889 8.9617 8.9617 9.3254 9.3254 14.1502 14.1502 14.7567 14.7567 19.7254 19.7254 20.8964 20.8964 23.8775 23.8775 k = 0.2254 0.2254-0.0000 ( 957 PWs) bands (ev): 3.8244 3.8244 6.9801 6.9801 7.3334 7.3334 8.4088 8.4088 8.9649 8.9649 9.3471 9.3471 14.2628 14.2628 14.8034 14.8034 19.5932 19.5932 20.9860 20.9860 24.0497 24.0497 k = 0.2183 0.2183-0.0000 ( 953 PWs) bands (ev): 3.7301 3.7301 6.9870 6.9870 7.3077 7.3077 8.4320 8.4320 8.9690 8.9690 9.3694 9.3694 14.3752 14.3752 14.8534 14.8534 19.4626 19.4626 21.0645 21.0645 24.2371 24.2371 k = 0.2113 0.2113-0.0000 ( 953 PWs) bands (ev): 3.6376 3.6376 6.9915 6.9915 7.2821 7.2821 8.4580 8.4580 8.9739 8.9739 9.3923 9.3923 14.4870 14.4870 14.9069 14.9069 19.3338 19.3338 21.1332 21.1332 24.4376 24.4376 k = 0.2042 0.2042-0.0000 ( 955 PWs) bands (ev): 3.5471 3.5471 6.9939 6.9939 7.2568 7.2568 8.4866 8.4866 8.9794 8.9794 9.4158 9.4158 14.5979 14.5979 14.9645 14.9645 19.2071 19.2071 21.1934 21.1934 24.6488 24.6488 k = 0.1972 0.1972-0.0000 ( 957 PWs) bands (ev): 3.4587 3.4587 6.9944 6.9944 7.2318 7.2318 8.5172 8.5172 8.9856 8.9856 9.4398 9.4398 14.7072 14.7072 15.0268 15.0268 19.0829 19.0829 21.2467 21.2467 24.8668 24.8668 k = 0.1901 0.1901-0.0000 ( 961 PWs) bands (ev): 3.3725 3.3725 6.9931 6.9931 7.2072 7.2072 8.5495 8.5495 8.9923 8.9923 9.4642 9.4642 14.8142 14.8142 15.0946 15.0946 18.9614 18.9614 21.2941 21.2941 25.0683 25.0683 k = 0.1831 0.1831-0.0000 ( 961 PWs) bands (ev): 3.2888 3.2888 6.9903 6.9903 7.1830 7.1830 8.5831 8.5831 8.9995 8.9995 9.4890 9.4890 14.9178 14.9178 15.1688 15.1688 18.8428 18.8428 21.3369 21.3369 24.9898 24.9898 k = 0.1761 0.1761-0.0000 ( 961 PWs) bands (ev): 3.2075 3.2075 6.9862 6.9862 7.1593 7.1593 8.6175 8.6175 9.0071 9.0071 9.5140 9.5140 15.0171 15.0171 15.2503 15.2503 18.7274 18.7274 21.3758 21.3758 24.8086 24.8086 k = 0.1690 0.1690-0.0000 ( 961 PWs) bands (ev): 3.1289 3.1289 6.9810 6.9810 7.1361 7.1361 8.6524 8.6524 9.0150 9.0150 9.5392 9.5392 15.1115 15.1115 15.3395 15.3395 18.6153 18.6153 21.4116 21.4116 24.6253 24.6253 k = 0.1620 0.1620-0.0000 ( 959 PWs) bands (ev): 3.0529 3.0529 6.9748 6.9748 7.1136 7.1136 8.6874 8.6874 9.0231 9.0231 9.5645 9.5645 15.2013 15.2013 15.4359 15.4359 18.5067 18.5067 21.4449 21.4449 24.4438 24.4438 k = 0.1549 0.1549-0.0000 ( 959 PWs) bands (ev): 2.9797 2.9797 6.9679 6.9679 7.0916 7.0916 8.7222 8.7222 9.0314 9.0314 9.5898 9.5898 15.2877 15.2877 15.5382 15.5382 18.4020 18.4020 21.4761 21.4761 24.2651 24.2651 k = 0.1479 0.1479-0.0000 ( 963 PWs) bands (ev): 2.9093 2.9093 6.9605 6.9605 7.0704 7.0704 8.7566 8.7566 9.0399 9.0399 9.6150 9.6150 15.3720 15.3720 15.6448 15.6448 18.3013 18.3013 21.5056 21.5056 24.0895 24.0895 k = 0.1408 0.1408-0.0000 ( 957 PWs) bands (ev): 2.8418 2.8418 6.9526 6.9526 7.0500 7.0500 8.7904 8.7904 9.0483 9.0483 9.6400 9.6400 15.4550 15.4550 15.7543 15.7543 18.2048 18.2048 21.5337 21.5337 23.9174 23.9174 k = 0.1338 0.1338-0.0000 ( 957 PWs) bands (ev): 2.7773 2.7773 6.9444 6.9444 7.0304 7.0304 8.8232 8.8232 9.0568 9.0568 9.6647 9.6647 15.5375 15.5375 15.8655 15.8655 18.1128 18.1128 21.5606 21.5606 23.7491 23.7491 k = 0.1268 0.1268-0.0000 ( 957 PWs) bands (ev): 2.7158 2.7158 6.9361 6.9361 7.0115 7.0115 8.8551 8.8551 9.0652 9.0652 9.6889 9.6889 15.6197 15.6197 15.9778 15.9778 18.0255 18.0255 21.5862 21.5862 23.5849 23.5849 k = 0.1197 0.1197-0.0000 ( 957 PWs) bands (ev): 2.6574 2.6574 6.9277 6.9277 6.9936 6.9936 8.8857 8.8857 9.0735 9.0735 9.7125 9.7125 15.7016 15.7016 16.0904 16.0904 17.9432 17.9432 21.6109 21.6109 23.4251 23.4251 k = 0.1127 0.1127-0.0000 ( 963 PWs) bands (ev): 2.6021 2.6021 6.9193 6.9193 6.9765 6.9765 8.9150 8.9150 9.0816 9.0816 9.7355 9.7355 15.7830 15.7830 16.2028 16.2028 17.8661 17.8661 21.6345 21.6345 23.2699 23.2699 k = 0.1056 0.1056-0.0000 ( 963 PWs) bands (ev): 2.5500 2.5500 6.9110 6.9110 6.9604 6.9604 8.9429 8.9429 9.0894 9.0894 9.7577 9.7577 15.8633 15.8633 16.3147 16.3147 17.7946 17.7946 21.6572 21.6572 23.1198 23.1198 k = 0.0986 0.0986-0.0000 ( 963 PWs) bands (ev): 2.5011 2.5011 6.9029 6.9029 6.9452 6.9452 8.9693 8.9693 9.0970 9.0970 9.7790 9.7790 15.9420 15.9420 16.4254 16.4254 17.7290 17.7290 21.6788 21.6788 22.9752 22.9752 k = 0.0915 0.0915-0.0000 ( 959 PWs) bands (ev): 2.4554 2.4554 6.8951 6.8951 6.9310 6.9310 8.9941 8.9941 9.1043 9.1043 9.7992 9.7992 16.0184 16.0184 16.5346 16.5346 17.6696 17.6696 21.6994 21.6994 22.8365 22.8365 k = 0.0845 0.0845-0.0000 ( 961 PWs) bands (ev): 2.4129 2.4129 6.8877 6.8877 6.9178 6.9178 9.0173 9.0173 9.1112 9.1112 9.8184 9.8184 16.0916 16.0916 16.6416 16.6416 17.6168 17.6168 21.7188 21.7188 22.7041 22.7041 k = 0.0775 0.0775-0.0000 ( 961 PWs) bands (ev): 2.3738 2.3738 6.8806 6.8806 6.9056 6.9056 9.0388 9.0388 9.1177 9.1177 9.8364 9.8364 16.1607 16.1607 16.7460 16.7460 17.5708 17.5708 21.7371 21.7371 22.5787 22.5787 k = 0.0704 0.0704-0.0000 ( 961 PWs) bands (ev): 2.3380 2.3380 6.8740 6.8740 6.8944 6.8944 9.0585 9.0585 9.1237 9.1237 9.8530 9.8530 16.2248 16.2248 16.8470 16.8470 17.5318 17.5318 21.7541 21.7541 22.4608 22.4608 k = 0.0634 0.0634-0.0000 ( 961 PWs) bands (ev): 2.3055 2.3055 6.8679 6.8679 6.8842 6.8842 9.0765 9.0765 9.1293 9.1293 9.8683 9.8683 16.2830 16.2830 16.9437 16.9437 17.5001 17.5001 21.7698 21.7698 22.3509 22.3509 k = 0.0563 0.0563-0.0000 ( 961 PWs) bands (ev): 2.2764 2.2764 6.8624 6.8624 6.8751 6.8751 9.0926 9.0926 9.1344 9.1344 9.8822 9.8822 16.3345 16.3345 17.0354 17.0354 17.4756 17.4756 21.7841 21.7841 22.2499 22.2499 k = 0.0493 0.0493-0.0000 ( 953 PWs) bands (ev): 2.2507 2.2507 6.8574 6.8574 6.8670 6.8670 9.1070 9.1070 9.1389 9.1389 9.8946 9.8946 16.3789 16.3789 17.1208 17.1208 17.4578 17.4578 21.7970 21.7970 22.1585 22.1585 k = 0.0423 0.0423-0.0000 ( 955 PWs) bands (ev): 2.2284 2.2284 6.8530 6.8530 6.8600 6.8600 9.1194 9.1194 9.1429 9.1429 9.9054 9.9054 16.4160 16.4160 17.1989 17.1989 17.4462 17.4462 21.8083 21.8083 22.0772 22.0772 k = 0.0352 0.0352-0.0000 ( 951 PWs) bands (ev): 2.2095 2.2095 6.8492 6.8492 6.8541 6.8541 9.1300 9.1300 9.1463 9.1463 9.9147 9.9147 16.4458 16.4458 17.2682 17.2682 17.4396 17.4396 21.8180 21.8180 22.0070 22.0070 k = 0.0282 0.0282-0.0000 ( 949 PWs) bands (ev): 2.1940 2.1940 6.8461 6.8461 6.8492 6.8492 9.1387 9.1387 9.1491 9.1491 9.9223 9.9223 16.4689 16.4689 17.3274 17.3274 17.4369 17.4369 21.8260 21.8260 21.9483 21.9483 k = 0.0211 0.0211-0.0000 ( 949 PWs) bands (ev): 2.1819 2.1819 6.8437 6.8437 6.8454 6.8454 9.1454 9.1454 9.1513 9.1513 9.9283 9.9283 16.4858 16.4858 17.3752 17.3752 17.4367 17.4367 21.8323 21.8323 21.9019 21.9019 k = 0.0141 0.0141-0.0000 ( 949 PWs) bands (ev): 2.1733 2.1733 6.8419 6.8419 6.8427 6.8427 9.1503 9.1503 9.1529 9.1529 9.9325 9.9325 16.4973 16.4973 17.4104 17.4104 17.4377 17.4377 21.8367 21.8367 21.8683 21.8683 k = 0.0070 0.0070-0.0000 ( 949 PWs) bands (ev): 2.1681 2.1681 6.8409 6.8409 6.8411 6.8411 9.1532 9.1532 9.1538 9.1538 9.9351 9.9351 16.5039 16.5039 17.4319 17.4319 17.4387 17.4387 21.8391 21.8391 21.8475 21.8476 k = 0.0000 0.0000 0.0000 ( 949 PWs) bands (ev): 2.1664 2.1664 6.8405 6.8405 6.8405 6.8405 9.1541 9.1541 9.1541 9.1541 9.9360 9.9360 16.5061 16.5061 17.4391 17.4391 17.4391 17.4391 21.8360 21.8360 21.8413 21.8413 k = 0.0000 0.0000 0.0000 ( 949 PWs) bands (ev): 2.1664 2.1664 6.8405 6.8405 6.8405 6.8405 9.1541 9.1541 9.1541 9.1541 9.9360 9.9360 16.5061 16.5061 17.4391 17.4391 17.4391 17.4391 21.8360 21.8360 21.8413 21.8413 k = 0.0057 0.0057 0.0057 ( 949 PWs) bands (ev): 2.1681 2.1681 6.8409 6.8409 6.8410 6.8410 9.1532 9.1532 9.1538 9.1538 9.9351 9.9351 16.5039 16.5039 17.4345 17.4345 17.4361 17.4361 21.8442 21.8443 21.8455 21.8457 k = 0.0115 0.0115 0.0115 ( 949 PWs) bands (ev): 2.1733 2.1733 6.8420 6.8420 6.8426 6.8426 9.1504 9.1504 9.1527 9.1527 9.9325 9.9325 16.4975 16.4975 17.4208 17.4208 17.4269 17.4269 21.8559 21.8561 21.8576 21.8576 k = 0.0172 0.0172 0.0172 ( 949 PWs) bands (ev): 2.1819 2.1819 6.8439 6.8439 6.8451 6.8451 9.1458 9.1458 9.1509 9.1509 9.9283 9.9283 16.4870 16.4870 17.3983 17.3983 17.4117 17.4117 21.8743 21.8743 21.8778 21.8778 k = 0.0230 0.0230 0.0230 ( 949 PWs) bands (ev): 2.1939 2.1939 6.8466 6.8466 6.8487 6.8487 9.1394 9.1394 9.1484 9.1484 9.9223 9.9223 16.4724 16.4724 17.3677 17.3677 17.3907 17.3907 21.8999 21.8999 21.9058 21.9058 k = 0.0287 0.0287 0.0287 ( 955 PWs) bands (ev): 2.2094 2.2094 6.8499 6.8499 6.8533 6.8533 9.1311 9.1311 9.1452 9.1452 9.9146 9.9146 16.4540 16.4540 17.3297 17.3297 17.3642 17.3642 21.9324 21.9324 21.9413 21.9413 k = 0.0345 0.0345 0.0345 ( 952 PWs) bands (ev): 2.2283 2.2283 6.8541 6.8541 6.8590 6.8590 9.1210 9.1210 9.1413 9.1413 9.9052 9.9052 16.4320 16.4320 17.2852 17.2852 17.3324 17.3324 21.9717 21.9717 21.9841 21.9841 k = 0.0402 0.0402 0.0402 ( 952 PWs) bands (ev): 2.2506 2.2506 6.8589 6.8589 6.8656 6.8656 9.1092 9.1092 9.1367 9.1367 9.8940 9.8940 16.4066 16.4066 17.2350 17.2350 17.2958 17.2958 22.0176 22.0176 22.0339 22.0339 k = 0.0460 0.0460 0.0460 ( 958 PWs) bands (ev): 2.2763 2.2763 6.8644 6.8644 6.8733 6.8733 9.0957 9.0957 9.1314 9.1314 9.8812 9.8812 16.3783 16.3783 17.1801 17.1801 17.2548 17.2548 22.0696 22.0696 22.0902 22.0902 k = 0.0517 0.0517 0.0517 ( 958 PWs) bands (ev): 2.3054 2.3054 6.8707 6.8707 6.8820 6.8820 9.0804 9.0804 9.1254 9.1254 9.8668 9.8668 16.3472 16.3472 17.1213 17.1213 17.2097 17.2097 22.1278 22.1278 22.1528 22.1528 k = 0.0575 0.0575 0.0575 ( 958 PWs) bands (ev): 2.3379 2.3379 6.8776 6.8776 6.8917 6.8917 9.0635 9.0635 9.1188 9.1188 9.8506 9.8506 16.3138 16.3138 17.0596 17.0596 17.1609 17.1609 22.1917 22.1917 22.2212 22.2212 k = 0.0632 0.0632 0.0632 ( 958 PWs) bands (ev): 2.3737 2.3737 6.8851 6.8851 6.9023 6.9023 9.0450 9.0450 9.1115 9.1115 9.8328 9.8328 16.2784 16.2784 16.9955 16.9955 17.1090 17.1090 22.2608 22.2608 22.2949 22.2949 k = 0.0690 0.0690 0.0690 ( 958 PWs) bands (ev): 2.4129 2.4129 6.8932 6.8932 6.9140 6.9140 9.0250 9.0250 9.1036 9.1036 9.8133 9.8133 16.2414 16.2414 16.9300 16.9300 17.0543 17.0543 22.3350 22.3350 22.3737 22.3737 k = 0.0747 0.0747 0.0747 ( 964 PWs) bands (ev): 2.4553 2.4553 6.9020 6.9020 6.9266 6.9266 9.0035 9.0035 9.0951 9.0951 9.7922 9.7922 16.2030 16.2030 16.8634 16.8634 16.9971 16.9971 22.4138 22.4138 22.4569 22.4569 k = 0.0805 0.0805 0.0805 ( 964 PWs) bands (ev): 2.5010 2.5010 6.9113 6.9113 6.9402 6.9402 8.9806 8.9806 9.0861 9.0861 9.7695 9.7695 16.1637 16.1637 16.7964 16.7964 16.9381 16.9381 22.4968 22.4968 22.5444 22.5444 k = 0.0862 0.0862 0.0862 ( 964 PWs) bands (ev): 2.5500 2.5500 6.9211 6.9211 6.9547 6.9547 8.9564 8.9564 9.0764 9.0764 9.7453 9.7453 16.1239 16.1239 16.7294 16.7294 16.8774 16.8774 22.5836 22.5836 22.6357 22.6357 k = 0.0920 0.0920 0.0920 ( 964 PWs) bands (ev): 2.6022 2.6022 6.9314 6.9314 6.9702 6.9702 8.9310 8.9310 9.0663 9.0663 9.7195 9.7195 16.0837 16.0837 16.6629 16.6629 16.8154 16.8154 22.6738 22.6738 22.7303 22.7303 k = 0.0977 0.0977 0.0977 ( 964 PWs) bands (ev): 2.6576 2.6576 6.9420 6.9420 6.9866 6.9866 8.9044 8.9044 9.0557 9.0557 9.6922 9.6922 16.0435 16.0435 16.5970 16.5970 16.7525 16.7525 22.7669 22.7669 22.8278 22.8278 k = 0.1034 0.1034 0.1034 ( 964 PWs) bands (ev): 2.7161 2.7161 6.9531 6.9531 7.0039 7.0039 8.8768 8.8768 9.0447 9.0447 9.6635 9.6635 16.0035 16.0035 16.5321 16.5321 16.6890 16.6890 22.8624 22.8624 22.9279 22.9279 k = 0.1092 0.1092 0.1092 ( 964 PWs) bands (ev): 2.7777 2.7777 6.9645 6.9645 7.0221 7.0221 8.8483 8.8483 9.0334 9.0334 9.6334 9.6334 15.9641 15.9641 16.4684 16.4684 16.6251 16.6251 22.9597 22.9597 23.0299 23.0299 k = 0.1149 0.1149 0.1149 ( 964 PWs) bands (ev): 2.8423 2.8423 6.9761 6.9761 7.0411 7.0411 8.8190 8.8190 9.0217 9.0217 9.6020 9.6020 15.9254 15.9254 16.4061 16.4061 16.5612 16.5612 23.0580 23.0580 23.1333 23.1333 k = 0.1207 0.1207 0.1207 ( 958 PWs) bands (ev): 2.9100 2.9100 6.9879 6.9879 7.0609 7.0609 8.7890 8.7890 9.0098 9.0098 9.5694 9.5694 15.8876 15.8876 16.3454 16.3454 16.4974 16.4974 23.1567 23.1567 23.2377 23.2377 k = 0.1264 0.1264 0.1264 ( 958 PWs) bands (ev): 2.9806 2.9806 6.9998 6.9998 7.0816 7.0816 8.7584 8.7584 8.9978 8.9978 9.5356 9.5356 15.8509 15.8509 16.2863 16.2863 16.4341 16.4341 23.2547 23.2547 23.3421 23.3421 k = 0.1322 0.1322 0.1322 ( 958 PWs) bands (ev): 3.0541 3.0541 7.0117 7.0117 7.1030 7.1030 8.7274 8.7274 8.9857 8.9857 9.5008 9.5008 15.8153 15.8153 16.2291 16.2291 16.3713 16.3713 23.3508 23.3508 23.4458 23.4458 k = 0.1379 0.1379 0.1379 ( 952 PWs) bands (ev): 3.1304 3.1304 7.0235 7.0235 7.1251 7.1251 8.6961 8.6961 8.9737 8.9737 9.4651 9.4651 15.7811 15.7811 16.1737 16.1737 16.3094 16.3094 23.4436 23.4436 23.5479 23.5479 k = 0.1437 0.1437 0.1437 ( 952 PWs) bands (ev): 3.2094 3.2094 7.0351 7.0351 7.1480 7.1480 8.6646 8.6646 8.9618 8.9618 9.4286 9.4286 15.7482 15.7482 16.1203 16.1203 16.2484 16.2484 23.5312 23.5312 23.6471 23.6471 k = 0.1494 0.1494 0.1494 ( 952 PWs) bands (ev): 3.2910 3.2910 7.0465 7.0465 7.1714 7.1714 8.6331 8.6331 8.9502 8.9502 9.3915 9.3915 15.7167 15.7167 16.0690 16.0690 16.1885 16.1885 23.6115 23.6115 23.7418 23.7418 k = 0.1552 0.1552 0.1552 ( 952 PWs) bands (ev): 3.3752 3.3752 7.0574 7.0574 7.1955 7.1955 8.6017 8.6017 8.9390 8.9390 9.3540 9.3540 15.6866 15.6866 16.0197 16.0197 16.1299 16.1299 23.6815 23.6815 23.8304 23.8304 k = 0.1609 0.1609 0.1609 ( 952 PWs) bands (ev): 3.4618 3.4618 7.0678 7.0678 7.2201 7.2201 8.5704 8.5704 8.9283 8.9283 9.3162 9.3162 15.6579 15.6579 15.9725 15.9725 16.0727 16.0727 23.7377 23.7377 23.9107 23.9107 k = 0.1667 0.1667 0.1667 ( 961 PWs) bands (ev): 3.5508 3.5508 7.0775 7.0775 7.2453 7.2453 8.5395 8.5395 8.9184 8.9184 9.2784 9.2784 15.6306 15.6306 15.9274 15.9274 16.0170 16.0170 23.7755 23.7755 23.9801 23.9801 k = 0.1724 0.1724 0.1724 ( 952 PWs) bands (ev): 3.6420 3.6420 7.0864 7.0864 7.2708 7.2708 8.5090 8.5090 8.9093 8.9093 9.2408 9.2408 15.6045 15.6045 15.8846 15.8846 15.9629 15.9629 23.7894 23.7894 24.0359 24.0359 k = 0.1782 0.1782 0.1782 ( 952 PWs) bands (ev): 3.7352 3.7352 7.0943 7.0943 7.2968 7.2968 8.4789 8.4789 8.9012 8.9012 9.2039 9.2039 15.5797 15.5797 15.8440 15.8440 15.9105 15.9105 23.7714 23.7714 24.0750 24.0750 k = 0.1839 0.1839 0.1839 ( 952 PWs) bands (ev): 3.8303 3.8303 7.1012 7.1012 7.3232 7.3232 8.4493 8.4493 8.8943 8.8943 9.1678 9.1678 15.5559 15.5559 15.8056 15.8056 15.8599 15.8599 23.7101 23.7101 24.0947 24.0947 k = 0.1897 0.1897 0.1897 ( 952 PWs) bands (ev): 3.9271 3.9271 7.1069 7.1069 7.3499 7.3499 8.4201 8.4201 8.8888 8.8888 9.1331 9.1331 15.5331 15.5331 15.7696 15.7696 15.8111 15.8111 23.5947 23.5947 24.0143 24.0143 k = 0.1954 0.1954 0.1954 ( 952 PWs) bands (ev): 4.0254 4.0254 7.1111 7.1111 7.3769 7.3769 8.3914 8.3914 8.8848 8.8848 9.1001 9.1001 15.5111 15.5111 15.7358 15.7358 15.7642 15.7642 23.4294 23.4294 23.8859 23.8859 k = 0.2011 0.2011 0.2011 ( 952 PWs) bands (ev): 4.1250 4.1250 7.1139 7.1139 7.4042 7.4042 8.3631 8.3631 8.8826 8.8826 9.0693 9.0693 15.4898 15.4898 15.7043 15.7043 15.7193 15.7193 23.2331 23.2331 23.7675 23.7675 k = 0.2069 0.2069 0.2069 ( 964 PWs) bands (ev): 4.2257 4.2257 7.1151 7.1151 7.4318 7.4318 8.3349 8.3349 8.8821 8.8821 9.0414 9.0414 15.4690 15.4690 15.6751 15.6751 15.6762 15.6762 23.0219 23.0219 23.6467 23.6467 k = 0.2126 0.2126 0.2126 ( 958 PWs) bands (ev): 4.3271 4.3271 7.1145 7.1145 7.4598 7.4598 8.3068 8.3068 8.8837 8.8837 9.0168 9.0168 15.4485 15.4485 15.6352 15.6352 15.6482 15.6482 22.8042 22.8042 23.5187 23.5187 k = 0.2184 0.2184 0.2184 ( 958 PWs) bands (ev): 4.4289 4.4289 7.1121 7.1121 7.4882 7.4882 8.2785 8.2785 8.8874 8.8874 8.9961 8.9961 15.4282 15.4282 15.5962 15.5962 15.6235 15.6235 22.5840 22.5840 23.3829 23.3829 k = 0.2241 0.2241 0.2241 ( 958 PWs) bands (ev): 4.5309 4.5309 7.1078 7.1078 7.5170 7.5170 8.2500 8.2500 8.8934 8.8934 8.9800 8.9800 15.4081 15.4081 15.5592 15.5592 15.6009 15.6009 22.3637 22.3637 23.2401 23.2401 k = 0.2299 0.2299 0.2299 ( 958 PWs) bands (ev): 4.6327 4.6327 7.1015 7.1015 7.5464 7.5464 8.2210 8.2210 8.9017 8.9017 8.9690 8.9690 15.3880 15.3880 15.5243 15.5243 15.5803 15.5803 22.1444 22.1444 23.0915 23.0915 k = 0.2356 0.2356 0.2356 ( 964 PWs) bands (ev): 4.7338 4.7338 7.0933 7.0933 7.5765 7.5765 8.1917 8.1917 8.9124 8.9124 8.9634 8.9634 15.3680 15.3680 15.4913 15.4913 15.5614 15.5614 21.9271 21.9271 22.9384 22.9384 k = 0.2414 0.2414 0.2414 ( 958 PWs) bands (ev): 4.8337 4.8337 7.0831 7.0831 7.6071 7.6071 8.1622 8.1622 8.9255 8.9255 8.9638 8.9638 15.3480 15.3480 15.4604 15.4604 15.5440 15.5440 21.7122 21.7122 22.7820 22.7820 k = 0.2471 0.2471 0.2471 ( 958 PWs) bands (ev): 4.9321 4.9321 7.0709 7.0709 7.6382 7.6382 8.1330 8.1330 8.9411 8.9411 8.9704 8.9704 15.3281 15.3281 15.4315 15.4315 15.5278 15.5278 21.5004 21.5004 22.6233 22.6233 k = 0.2529 0.2529 0.2529 ( 958 PWs) bands (ev): 5.0285 5.0285 7.0568 7.0568 7.6692 7.6692 8.1052 8.1052 8.9592 8.9592 8.9832 8.9832 15.3082 15.3082 15.4045 15.4045 15.5125 15.5125 21.2919 21.2919 22.4632 22.4632 k = 0.2586 0.2586 0.2586 ( 958 PWs) bands (ev): 5.1222 5.1222 7.0409 7.0409 7.6989 7.6989 8.0804 8.0804 8.9796 8.9796 9.0025 9.0025 15.2884 15.2884 15.3795 15.3795 15.4980 15.4980 21.0870 21.0870 22.3023 22.3023 k = 0.2644 0.2644 0.2644 ( 961 PWs) bands (ev): 5.2129 5.2129 7.0233 7.0233 7.7249 7.7249 8.0616 8.0616 9.0025 9.0025 9.0282 9.0282 15.2686 15.2686 15.3565 15.3565 15.4838 15.4838 20.8862 20.8862 22.1412 22.1412 k = 0.2701 0.2701 0.2701 ( 967 PWs) bands (ev): 5.3000 5.3000 7.0040 7.0040 7.7434 7.7434 8.0533 8.0533 9.0276 9.0276 9.0603 9.0603 15.2489 15.2489 15.3353 15.3353 15.4697 15.4697 20.6896 20.6896 21.9805 21.9805 k = 0.2759 0.2759 0.2759 ( 967 PWs) bands (ev): 5.3831 5.3831 6.9831 6.9831 7.7499 7.7499 8.0604 8.0604 9.0549 9.0549 9.0988 9.0988 15.2292 15.2292 15.3160 15.3160 15.4555 15.4555 20.4975 20.4975 21.8207 21.8207 k = 0.2816 0.2816 0.2816 ( 967 PWs) bands (ev): 5.4617 5.4617 6.9609 6.9609 7.7425 7.7425 8.0854 8.0854 9.0843 9.0843 9.1437 9.1437 15.2096 15.2096 15.2986 15.2986 15.4408 15.4408 20.3103 20.3103 21.6620 21.6620 k = 0.2874 0.2874 0.2874 ( 967 PWs) bands (ev): 5.5356 5.5356 6.9374 6.9374 7.7231 7.7231 8.1267 8.1267 9.1158 9.1158 9.1950 9.1950 15.1898 15.1898 15.2829 15.2829 15.4254 15.4254 20.1281 20.1281 21.5049 21.5049 k = 0.2931 0.2931 0.2931 ( 967 PWs) bands (ev): 5.6045 5.6045 6.9128 6.9128 7.6956 7.6956 8.1805 8.1805 9.1490 9.1490 9.2527 9.2527 15.1700 15.1700 15.2690 15.2690 15.4091 15.4091 19.9511 19.9511 21.3496 21.3496 k = 0.2989 0.2989 0.2989 ( 961 PWs) bands (ev): 5.6683 5.6683 6.8872 6.8872 7.6629 7.6629 8.2440 8.2440 9.1841 9.1841 9.3171 9.3171 15.1500 15.1500 15.2569 15.2569 15.3916 15.3916 19.7797 19.7797 21.1964 21.1964 k = 0.3046 0.3046 0.3046 ( 964 PWs) bands (ev): 5.7269 5.7269 6.8608 6.8608 7.6271 7.6271 8.3148 8.3148 9.2207 9.2207 9.3884 9.3884 15.1297 15.1297 15.2465 15.2465 15.3727 15.3727 19.6141 19.6141 21.0455 21.0455 k = 0.3103 0.3103 0.3103 ( 964 PWs) bands (ev): 5.7805 5.7805 6.8336 6.8336 7.5896 7.5896 8.3912 8.3912 9.2587 9.2587 9.4668 9.4668 15.1091 15.1091 15.2376 15.2376 15.3523 15.3523 19.4545 19.4545 20.8972 20.8972 k = 0.3161 0.3161 0.3161 ( 964 PWs) bands (ev): 5.8292 5.8292 6.8060 6.8060 7.5512 7.5512 8.4720 8.4720 9.2981 9.2981 9.5527 9.5527 15.0879 15.0879 15.2304 15.2304 15.3300 15.3300 19.3012 19.3012 20.7518 20.7518 k = 0.3218 0.3218 0.3218 ( 961 PWs) bands (ev): 5.8732 5.8732 6.7779 6.7779 7.5124 7.5124 8.5558 8.5558 9.3387 9.3387 9.6463 9.6463 15.0663 15.0663 15.2248 15.2248 15.3058 15.3058 19.1542 19.1542 20.6093 20.6093 k = 0.3276 0.3276 0.3276 ( 961 PWs) bands (ev): 5.9128 5.9128 6.7495 6.7495 7.4737 7.4737 8.6417 8.6417 9.3803 9.3803 9.7480 9.7480 15.0439 15.0439 15.2207 15.2207 15.2795 15.2795 19.0139 19.0139 20.4700 20.4700 k = 0.3333 0.3333 0.3333 ( 961 PWs) bands (ev): 5.9484 5.9484 6.7209 6.7209 7.4354 7.4354 8.7286 8.7286 9.4227 9.4227 9.8581 9.8581 15.0208 15.0208 15.2180 15.2180 15.2511 15.2511 18.8804 18.8804 20.3340 20.3340 k = 0.3391 0.3391 0.3391 ( 961 PWs) bands (ev): 5.9803 5.9803 6.6924 6.6924 7.3977 7.3977 8.8157 8.8157 9.4659 9.4659 9.9766 9.9766 14.9967 14.9967 15.2168 15.2168 15.2206 15.2206 18.7538 18.7538 20.2016 20.2016 k = 0.3448 0.3448 0.3448 ( 961 PWs) bands (ev): 6.0088 6.0088 6.6638 6.6638 7.3608 7.3608 8.9023 8.9023 9.5097 9.5097 10.1036 10.1036 14.9716 14.9716 15.1879 15.1879 15.2170 15.2170 18.6342 18.6342 20.0730 20.0730 k = 0.3506 0.3506 0.3506 ( 958 PWs) bands (ev): 6.0343 6.0343 6.6355 6.6355 7.3249 7.3249 8.9879 8.9879 9.5539 9.5539 10.2390 10.2390 14.9452 14.9452 15.1533 15.1533 15.2186 15.2186 18.5215 18.5215 19.9482 19.9482 k = 0.3563 0.3563 0.3563 ( 958 PWs) bands (ev): 6.0571 6.0571 6.6075 6.6075 7.2902 7.2902 9.0720 9.0720 9.5984 9.5984 10.3825 10.3825 14.9174 14.9174 15.1170 15.1170 15.2215 15.2215 18.4159 18.4159 19.8274 19.8274 k = 0.3621 0.3621 0.3621 ( 964 PWs) bands (ev): 6.0773 6.0773 6.5799 6.5799 7.2567 7.2567 9.1545 9.1545 9.6430 9.6430 10.5338 10.5338 14.8879 14.8879 15.0793 15.0793 15.2256 15.2256 18.3172 18.3172 19.7108 19.7108 k = 0.3678 0.3678 0.3678 ( 964 PWs) bands (ev): 6.0954 6.0954 6.5527 6.5527 7.2245 7.2245 9.2351 9.2351 9.6876 9.6876 10.6924 10.6924 14.8566 14.8566 15.0407 15.0407 15.2310 15.2310 18.2252 18.2252 19.5984 19.5984 k = 0.3736 0.3736 0.3736 ( 970 PWs) bands (ev): 6.1115 6.1115 6.5261 6.5261 7.1938 7.1938 9.3137 9.3137 9.7319 9.7319 10.8578 10.8578 14.8231 14.8231 15.0017 15.0017 15.2375 15.2375 18.1399 18.1399 19.4905 19.4905 k = 0.3793 0.3793 0.3793 ( 964 PWs) bands (ev): 6.1258 6.1258 6.5002 6.5002 7.1647 7.1647 9.3904 9.3904 9.7759 9.7759 11.0295 11.0295 14.7872 14.7872 14.9631 14.9631 15.2451 15.2451 18.0608 18.0608 19.3871 19.3871 k = 0.3851 0.3851 0.3851 ( 964 PWs) bands (ev): 6.1384 6.1384 6.4750 6.4750 7.1371 7.1371 9.4650 9.4650 9.8194 9.8194 11.2067 11.2067 14.7488 14.7488 14.9253 14.9253 15.2538 15.2538 17.9878 17.9878 19.2882 19.2882 k = 0.3908 0.3908 0.3908 ( 964 PWs) bands (ev): 6.1496 6.1496 6.4506 6.4506 7.1112 7.1112 9.5376 9.5376 9.8622 9.8622 11.3888 11.3888 14.7079 14.7079 14.8890 14.8890 15.2635 15.2635 17.9204 17.9204 19.1940 19.1940 k = 0.3966 0.3966 0.3966 ( 964 PWs) bands (ev): 6.1594 6.1594 6.4271 6.4271 7.0871 7.0871 9.6081 9.6081 9.9041 9.9041 11.5753 11.5753 14.6647 14.6647 14.8547 14.8547 15.2741 15.2741 17.8582 17.8582 19.1044 19.1044 k = 0.4023 0.4023 0.4023 ( 958 PWs) bands (ev): 6.1680 6.1680 6.4045 6.4045 7.0646 7.0646 9.6764 9.6764 9.9451 9.9451 11.7652 11.7652 14.6197 14.6197 14.8227 14.8227 15.2855 15.2855 17.8008 17.8008 19.0195 19.0195 k = 0.4080 0.4080 0.4080 ( 967 PWs) bands (ev): 6.1754 6.1754 6.3830 6.3830 7.0439 7.0439 9.7424 9.7424 9.9848 9.9848 11.9579 11.9579 14.5735 14.5735 14.7933 14.7933 15.2977 15.2977 17.7475 17.7475 18.9391 18.9391 k = 0.4138 0.4138 0.4138 ( 967 PWs) bands (ev): 6.1818 6.1818 6.3624 6.3624 7.0250 7.0250 9.8061 9.8061 10.0232 10.0232 12.1524 12.1524 14.5267 14.5267 14.7671 14.7671 15.3104 15.3104 17.6980 17.6980 18.8633 18.8633 k = 0.4195 0.4195 0.4195 ( 967 PWs) bands (ev): 6.1871 6.1871 6.3430 6.3430 7.0078 7.0078 9.8673 9.8673 10.0601 10.0601 12.3475 12.3475 14.4800 14.4800 14.7447 14.7447 15.3237 15.3237 17.6514 17.6514 18.7918 18.7918 k = 0.4253 0.4253 0.4253 ( 967 PWs) bands (ev): 6.1916 6.1916 6.3247 6.3247 6.9922 6.9922 9.9258 9.9258 10.0953 10.0953 12.5419 12.5419 14.4340 14.4340 14.7271 14.7271 15.3374 15.3374 17.6071 17.6071 18.7017 18.7017 k = 0.4310 0.4310 0.4310 ( 967 PWs) bands (ev): 6.1953 6.1953 6.3076 6.3076 6.9783 6.9783 9.9814 9.9814 10.1286 10.1286 12.7338 12.7338 14.3894 14.3894 14.7154 14.7154 15.3513 15.3513 17.5642 17.5642 18.6096 18.6610 k = 0.4368 0.4368 0.4368 ( 961 PWs) bands (ev): 6.1983 6.1983 6.2917 6.2917 6.9660 6.9660 10.0339 10.0339 10.1600 10.1600 12.9209 12.9209 14.3466 14.3466 14.7118 14.7118 15.3653 15.3653 17.5218 17.5218 18.5231 18.5231 k = 0.4425 0.4425 0.4425 ( 955 PWs) bands (ev): 6.2006 6.2006 6.2771 6.2771 6.9552 6.9552 10.0830 10.0830 10.1892 10.1892 13.1000 13.1000 14.3062 14.3062 14.7186 14.7186 15.3791 15.3791 17.4784 17.4784 18.4425 18.4425 k = 0.4483 0.4483 0.4483 ( 955 PWs) bands (ev): 6.2024 6.2024 6.2638 6.2638 6.9458 6.9458 10.1286 10.1286 10.2161 10.2161 13.2673 13.2673 14.2686 14.2686 14.7391 14.7391 15.3926 15.3926 17.4325 17.4325 18.3682 18.3682 k = 0.4540 0.4540 0.4540 ( 961 PWs) bands (ev): 6.2037 6.2037 6.2518 6.2518 6.9378 6.9378 10.1703 10.1703 10.2406 10.2406 13.4180 13.4180 14.2342 14.2342 14.7771 14.7771 15.4055 15.4055 17.3820 17.3820 18.3004 18.3004 k = 0.4598 0.4598 0.4598 ( 967 PWs) bands (ev): 6.2046 6.2046 6.2412 6.2412 6.9309 6.9309 10.2079 10.2079 10.2626 10.2626 13.5476 13.5476 14.2034 14.2034 14.8361 14.8361 15.4177 15.4177 17.3243 17.3243 18.2396 18.2396 k = 0.4655 0.4655 0.4655 ( 967 PWs) bands (ev): 6.2053 6.2053 6.2319 6.2319 6.9252 6.9252 10.2411 10.2411 10.2818 10.2818 13.6527 13.6527 14.1764 14.1764 14.9175 14.9175 15.4289 15.4289 17.2571 17.2571 18.1861 18.1861 k = 0.4713 0.4713 0.4713 ( 968 PWs) bands (ev): 6.2056 6.2056 6.2240 6.2240 6.9206 6.9206 10.2697 10.2697 10.2983 10.2983 13.7327 13.7327 14.1535 14.1535 15.0192 15.0192 15.4388 15.4388 17.1785 17.1785 18.1402 18.1402 k = 0.4770 0.4770 0.4770 ( 968 PWs) bands (ev): 6.2059 6.2059 6.2176 6.2176 6.9169 6.9169 10.2934 10.2934 10.3119 10.3119 13.7898 13.7898 14.1348 14.1348 15.1346 15.1346 15.4473 15.4473 17.0892 17.0892 18.1021 18.1021 k = 0.4828 0.4828 0.4828 ( 968 PWs) bands (ev): 6.2060 6.2060 6.2125 6.2125 6.9141 6.9141 10.3121 10.3121 10.3226 10.3226 13.8282 13.8282 14.1204 14.1204 15.2528 15.2528 15.4541 15.4541 16.9945 16.9945 18.0722 18.0722 k = 0.4885 0.4885 0.4885 ( 968 PWs) bands (ev): 6.2060 6.2060 6.2089 6.2089 6.9122 6.9122 10.3255 10.3255 10.3302 10.3302 13.8521 13.8521 14.1103 14.1103 15.3591 15.3591 15.4591 15.4591 16.9058 16.9058 18.0507 18.0508 k = 0.4943 0.4943 0.4943 ( 968 PWs) bands (ev): 6.2060 6.2060 6.2068 6.2068 6.9110 6.9110 10.3337 10.3337 10.3349 10.3349 13.8651 13.8651 14.1043 14.1043 15.4352 15.4352 15.4622 15.4622 16.8402 16.8402 18.0379 18.0389 k = 0.5000 0.5000 0.5000 ( 968 PWs) bands (ev): 6.2060 6.2060 6.2060 6.2060 6.9106 6.9106 10.3364 10.3364 10.3364 10.3364 13.8691 13.8691 14.1023 14.1023 15.4632 15.4632 15.4632 15.4632 16.8156 16.8156 18.0333 18.0333 k = 0.5000 0.5000 0.5000 ( 968 PWs) bands (ev): 6.2060 6.2060 6.2060 6.2060 6.9106 6.9106 10.3364 10.3364 10.3364 10.3364 13.8691 13.8691 14.1023 14.1023 15.4632 15.4632 15.4632 15.4632 16.8156 16.8156 18.0333 18.0333 k = 0.4930 0.5000 0.4930 ( 968 PWs) bands (ev): 6.2059 6.2059 6.2068 6.2068 6.9110 6.9110 10.3332 10.3332 10.3354 10.3354 13.8651 13.8651 14.1043 14.1043 15.4365 15.4365 15.4608 15.4608 16.8403 16.8403 18.0378 18.0378 k = 0.4859 0.5000 0.4859 ( 968 PWs) bands (ev): 6.2057 6.2057 6.2093 6.2093 6.9122 6.9122 10.3234 10.3234 10.3323 10.3323 13.8524 13.8524 14.1103 14.1103 15.3629 15.3629 15.4540 15.4540 16.9072 16.9072 18.0506 18.0507 k = 0.4789 0.5000 0.4789 ( 968 PWs) bands (ev): 6.2052 6.2052 6.2133 6.2133 6.9141 6.9141 10.3074 10.3074 10.3272 10.3272 13.8298 13.8298 14.1202 14.1202 15.2569 15.2569 15.4448 15.4448 16.9998 16.9998 18.0705 18.0705 k = 0.4718 0.5000 0.4718 ( 968 PWs) bands (ev): 6.2044 6.2044 6.2190 6.2190 6.9170 6.9170 10.2853 10.2853 10.3200 10.3200 13.7954 13.7954 14.1339 14.1339 15.1328 15.1328 15.4357 15.4357 17.1012 17.1012 18.0949 18.0949 k = 0.4648 0.5000 0.4648 ( 968 PWs) bands (ev): 6.2034 6.2034 6.2262 6.2262 6.9207 6.9207 10.2573 10.2573 10.3105 10.3105 13.7472 13.7472 14.1503 14.1503 15.0019 15.0019 15.4298 15.4298 17.1985 17.1985 18.1210 18.1210 k = 0.4577 0.5000 0.4577 ( 968 PWs) bands (ev): 6.2020 6.2020 6.2350 6.2350 6.9256 6.9256 10.2238 10.2238 10.2988 10.2988 13.6837 13.6837 14.1677 14.1677 14.8725 14.8725 15.4302 15.4302 17.2837 17.2837 18.1461 18.1461 k = 0.4507 0.5000 0.4507 ( 964 PWs) bands (ev): 6.2003 6.2003 6.2452 6.2452 6.9315 6.9315 10.1851 10.1851 10.2848 10.2848 13.6044 13.6044 14.1817 14.1817 14.7527 14.7527 15.4393 15.4393 17.3539 17.3539 18.1685 18.1685 k = 0.4437 0.5000 0.4437 ( 962 PWs) bands (ev): 6.1980 6.1980 6.2569 6.2569 6.9387 6.9387 10.1416 10.1416 10.2683 10.2683 13.5098 13.5098 14.1840 14.1840 14.6525 14.6525 15.4590 15.4590 17.4096 17.4096 18.1879 18.1879 k = 0.4366 0.5000 0.4366 ( 958 PWs) bands (ev): 6.1953 6.1953 6.2700 6.2700 6.9473 6.9473 10.0938 10.0938 10.2491 10.2491 13.4016 13.4016 14.1605 14.1605 14.5865 14.5865 15.4902 15.4902 17.4535 17.4535 18.2045 18.2045 k = 0.4296 0.5000 0.4296 ( 954 PWs) bands (ev): 6.1920 6.1920 6.2845 6.2845 6.9574 6.9574 10.0419 10.0419 10.2271 10.2271 13.2823 13.2823 14.1008 14.1008 14.5647 14.5647 15.5330 15.5330 17.4882 17.4882 18.2190 18.2190 k = 0.4225 0.5000 0.4225 ( 954 PWs) bands (ev): 6.1882 6.1882 6.3003 6.3003 6.9691 6.9691 9.9864 9.9864 10.2022 10.2022 13.1549 13.1549 14.0108 14.0108 14.5803 14.5803 15.5870 15.5870 17.5163 17.5163 18.2318 18.2318 k = 0.4155 0.5000 0.4155 ( 962 PWs) bands (ev): 6.1837 6.1837 6.3172 6.3172 6.9825 6.9825 9.9275 9.9275 10.1742 10.1742 13.0222 13.0222 13.9033 13.9033 14.6199 14.6199 15.6513 15.6513 17.5396 17.5396 18.2434 18.2434 k = 0.4085 0.5000 0.4085 ( 962 PWs) bands (ev): 6.1785 6.1785 6.3354 6.3354 6.9976 6.9976 9.8656 9.8656 10.1428 10.1428 12.8871 12.8871 13.7867 13.7867 14.6744 14.6744 15.7251 15.7251 17.5597 17.5597 18.2543 18.2543 k = 0.4014 0.5000 0.4014 ( 970 PWs) bands (ev): 6.1727 6.1727 6.3545 6.3545 7.0146 7.0146 9.8010 9.8010 10.1079 10.1079 12.7518 12.7518 13.6651 13.6651 14.7390 14.7390 15.8074 15.8074 17.5775 17.5775 18.2647 18.2647 k = 0.3944 0.5000 0.3944 ( 970 PWs) bands (ev): 6.1663 6.1663 6.3747 6.3747 7.0333 7.0333 9.7338 9.7338 10.0695 10.0695 12.6182 12.6182 13.5407 13.5407 14.8115 14.8115 15.8974 15.8974 17.5940 17.5940 18.2750 18.2750 k = 0.3873 0.5000 0.3873 ( 974 PWs) bands (ev): 6.1593 6.1593 6.3958 6.3958 7.0539 7.0539 9.6642 9.6642 10.0273 10.0273 12.4879 12.4879 13.4145 13.4145 14.8904 14.8904 15.9941 15.9941 17.6095 17.6095 18.2853 18.2853 k = 0.3803 0.5000 0.3803 ( 966 PWs) bands (ev): 6.1518 6.1518 6.4177 6.4177 7.0763 7.0763 9.5923 9.5923 9.9815 9.9815 12.3623 12.3623 13.2872 13.2872 14.9751 14.9751 16.0969 16.0969 17.6248 17.6248 18.2957 18.2957 k = 0.3732 0.5000 0.3732 ( 966 PWs) bands (ev): 6.1438 6.1438 6.4404 6.4404 7.1003 7.1003 9.5181 9.5181 9.9320 9.9320 12.2422 12.2422 13.1593 13.1593 15.0649 15.0649 16.2050 16.2050 17.6400 17.6400 18.3065 18.3065 k = 0.3662 0.5000 0.3662 ( 966 PWs) bands (ev): 6.1355 6.1355 6.4636 6.4636 7.1261 7.1261 9.4418 9.4418 9.8790 9.8790 12.1286 12.1286 13.0311 13.0311 15.1595 15.1595 16.3179 16.3179 17.6555 17.6555 18.3176 18.3176 k = 0.3592 0.5000 0.3592 ( 966 PWs) bands (ev): 6.1269 6.1269 6.4874 6.4874 7.1533 7.1533 9.3633 9.3633 9.8231 9.8231 12.0217 12.0217 12.9030 12.9030 15.2585 15.2585 16.4350 16.4350 17.6716 17.6716 18.3291 18.3291 k = 0.3521 0.5000 0.3521 ( 966 PWs) bands (ev): 6.1180 6.1180 6.5116 6.5116 7.1818 7.1818 9.2825 9.2825 9.7645 9.7645 11.9221 11.9221 12.7752 12.7752 15.3618 15.3618 16.5559 16.5559 17.6884 17.6884 18.3413 18.3413 k = 0.3451 0.5000 0.3451 ( 966 PWs) bands (ev): 6.1091 6.1091 6.5361 6.5361 7.2115 7.2115 9.1994 9.1994 9.7040 9.7040 11.8296 11.8296 12.6479 12.6479 15.4692 15.4692 16.6801 16.6801 17.7063 17.7063 18.3541 18.3541 k = 0.3380 0.5000 0.3380 ( 966 PWs) bands (ev): 6.1002 6.1002 6.5607 6.5607 7.2421 7.2421 9.1140 9.1140 9.6422 9.6422 11.7441 11.7441 12.5215 12.5215 15.5803 15.5803 16.8072 16.8072 17.7253 17.7253 18.3676 18.3676 k = 0.3310 0.5000 0.3310 ( 966 PWs) bands (ev): 6.0913 6.0913 6.5854 6.5854 7.2734 7.2734 9.0265 9.0265 9.5800 9.5800 11.6653 11.6653 12.3962 12.3962 15.6951 15.6951 16.9369 16.9369 17.7458 17.7458 18.3819 18.3819 k = 0.3239 0.5000 0.3239 ( 966 PWs) bands (ev): 6.0827 6.0827 6.6098 6.6098 7.3050 7.3050 8.9370 8.9370 9.5182 9.5182 11.5926 11.5926 12.2724 12.2724 15.8133 15.8133 17.0688 17.0688 17.7677 17.7677 18.3970 18.3970 k = 0.3169 0.5000 0.3169 ( 966 PWs) bands (ev): 6.0744 6.0744 6.6339 6.6339 7.3365 7.3365 8.8458 8.8458 9.4575 9.4575 11.5254 11.5254 12.1504 12.1504 15.9349 15.9349 17.2026 17.2026 17.7915 17.7915 18.4132 18.4132 k = 0.3099 0.5000 0.3099 ( 964 PWs) bands (ev): 6.0665 6.0665 6.6574 6.6574 7.3677 7.3677 8.7536 8.7536 9.3986 9.3986 11.4627 11.4627 12.0306 12.0306 16.0596 16.0596 17.3378 17.3378 17.8171 17.8171 18.4304 18.4304 k = 0.3028 0.5000 0.3028 ( 964 PWs) bands (ev): 6.0591 6.0591 6.6799 6.6799 7.3979 7.3979 8.6608 8.6608 9.3422 9.3422 11.4035 11.4035 11.9140 11.9140 16.1873 16.1873 17.4741 17.4741 17.8449 17.8449 18.4488 18.4488 k = 0.2958 0.5000 0.2958 ( 964 PWs) bands (ev): 6.0523 6.0523 6.7013 6.7013 7.4265 7.4265 8.5685 8.5685 9.2889 9.2889 11.3463 11.3463 11.8014 11.8014 16.3179 16.3179 17.6109 17.6109 17.8752 17.8752 18.4686 18.4686 k = 0.2887 0.5000 0.2887 ( 964 PWs) bands (ev): 6.0462 6.0462 6.7211 6.7211 7.4530 7.4530 8.4777 8.4777 9.2391 9.2391 11.2891 11.2891 11.6943 11.6943 16.4512 16.4512 17.7472 17.7472 17.9088 17.9088 18.4901 18.4901 k = 0.2817 0.5000 0.2817 ( 960 PWs) bands (ev): 6.0408 6.0408 6.7388 6.7388 7.4763 7.4763 8.3897 8.3897 9.1933 9.1933 11.2294 11.2294 11.5951 11.5951 16.5871 16.5871 17.8779 17.8779 17.9503 17.9503 18.5137 18.5137 k = 0.2746 0.5000 0.2746 ( 960 PWs) bands (ev): 6.0362 6.0362 6.7538 6.7538 7.4956 7.4956 8.3061 8.3061 9.1518 9.1518 11.1642 11.1642 11.5064 11.5064 16.7254 16.7254 17.9644 17.9644 18.0374 18.0374 18.5401 18.5401 k = 0.2676 0.5000 0.2676 ( 960 PWs) bands (ev): 6.0324 6.0324 6.7654 6.7654 7.5097 7.5097 8.2287 8.2287 9.1149 9.1149 11.0907 11.0907 11.4306 11.4306 16.8659 16.8659 18.0110 18.0110 18.1647 18.1647 18.5708 18.5708 k = 0.2606 0.5000 0.2606 ( 964 PWs) bands (ev): 6.0296 6.0296 6.7728 6.7728 7.5175 7.5175 8.1594 8.1594 9.0830 9.0830 11.0079 11.0079 11.3684 11.3684 17.0085 17.0085 18.0556 18.0556 18.2910 18.2910 18.6087 18.6087 k = 0.2535 0.5000 0.2535 ( 964 PWs) bands (ev): 6.0278 6.0278 6.7749 6.7749 7.5181 7.5181 8.1002 8.1002 9.0563 9.0563 10.9173 10.9173 11.3183 11.3183 17.1530 17.1530 18.1024 18.1024 18.4057 18.4057 18.6605 18.6605 k = 0.2465 0.5000 0.2465 ( 964 PWs) bands (ev): 6.0270 6.0270 6.7706 6.7706 7.5113 7.5113 8.0522 8.0522 9.0349 9.0349 10.8210 10.8210 11.2777 11.2777 17.2991 17.2991 18.1525 18.1525 18.4981 18.4981 18.7360 18.7360 k = 0.2394 0.5000 0.2394 ( 960 PWs) bands (ev): 6.0273 6.0273 6.7588 6.7588 7.4980 7.4980 8.0155 8.0155 9.0189 9.0189 10.7215 10.7215 11.2443 11.2443 17.4467 17.4467 18.2061 18.2061 18.5645 18.5645 18.8386 18.8386 k = 0.2324 0.5000 0.2324 ( 960 PWs) bands (ev): 6.0286 6.0286 6.7386 6.7386 7.4804 7.4804 7.9892 7.9892 9.0084 9.0084 10.6204 10.6204 11.2162 11.2162 17.5952 17.5952 18.2638 18.2638 18.6137 18.6137 18.9592 18.9592 k = 0.2254 0.5000 0.2254 ( 960 PWs) bands (ev): 6.0311 6.0311 6.7094 6.7094 7.4611 7.4611 7.9711 7.9711 9.0032 9.0032 10.5190 10.5190 11.1920 11.1920 17.7443 17.7443 18.3260 18.3260 18.6551 18.6551 19.0884 19.0884 k = 0.2183 0.5000 0.2183 ( 960 PWs) bands (ev): 6.0346 6.0346 6.6713 6.6713 7.4424 7.4424 7.9592 7.9592 9.0030 9.0030 10.4180 10.4180 11.1711 11.1711 17.8932 17.8932 18.3935 18.3935 18.6934 18.6934 19.2211 19.2211 k = 0.2113 0.5000 0.2113 ( 956 PWs) bands (ev): 6.0391 6.0391 6.6252 6.6252 7.4258 7.4258 7.9515 7.9515 9.0074 9.0074 10.3182 10.3182 11.1527 11.1527 18.0409 18.0409 18.4673 18.4673 18.7308 18.7308 19.3552 19.3552 k = 0.2042 0.5000 0.2042 ( 956 PWs) bands (ev): 6.0446 6.0446 6.5721 6.5721 7.4118 7.4118 7.9468 7.9468 9.0159 9.0159 10.2200 10.2200 11.1365 11.1365 18.1856 18.1856 18.5489 18.5489 18.7685 18.7685 19.4892 19.4892 k = 0.1972 0.5000 0.1972 ( 956 PWs) bands (ev): 6.0510 6.0510 6.5138 6.5138 7.4000 7.4000 7.9441 7.9441 9.0278 9.0278 10.1238 10.1238 11.1220 11.1220 18.3249 18.3249 18.6408 18.6408 18.8071 18.8071 19.6226 19.6226 k = 0.1901 0.5000 0.1901 ( 962 PWs) bands (ev): 6.0578 6.0578 6.4520 6.4520 7.3900 7.3900 7.9431 7.9431 9.0425 9.0425 10.0302 10.0302 11.1092 11.1092 18.4557 18.4557 18.7458 18.7458 18.8472 18.8472 19.7547 19.7547 k = 0.1831 0.5000 0.1831 ( 958 PWs) bands (ev): 6.0647 6.0647 6.3887 6.3887 7.3811 7.3811 7.9435 7.9435 9.0589 9.0589 9.9397 9.9397 11.0977 11.0977 18.5758 18.5758 18.8647 18.8647 18.8901 18.8901 19.8854 19.8854 k = 0.1761 0.5000 0.1761 ( 950 PWs) bands (ev): 6.0705 6.0705 6.3261 6.3261 7.3726 7.3726 7.9450 7.9450 9.0762 9.0762 9.8529 9.8529 11.0874 11.0874 18.6856 18.6856 18.9326 18.9326 19.0007 19.0007 20.0142 20.0142 k = 0.1690 0.5000 0.1690 ( 950 PWs) bands (ev): 6.0723 6.0723 6.2681 6.2681 7.3640 7.3640 7.9475 7.9475 9.0930 9.0930 9.7707 9.7707 11.0783 11.0783 18.7871 18.7871 18.9809 18.9809 19.1453 19.1453 20.1408 20.1408 k = 0.1620 0.5000 0.1620 ( 950 PWs) bands (ev): 6.0638 6.0638 6.2216 6.2216 7.3550 7.3550 7.9509 7.9509 9.1078 9.1078 9.6945 9.6945 11.0701 11.0701 18.8813 18.8813 19.0350 19.0350 19.2975 19.2975 20.2652 20.2652 k = 0.1549 0.5000 0.1549 ( 950 PWs) bands (ev): 6.0363 6.0363 6.1963 6.1963 7.3454 7.3454 7.9550 7.9550 9.1184 9.1184 9.6261 9.6261 11.0628 11.0628 18.9664 18.9664 19.0992 19.0992 19.4547 19.4547 20.3871 20.3871 k = 0.1479 0.5000 0.1479 ( 954 PWs) bands (ev): 5.9903 5.9903 6.1918 6.1918 7.3351 7.3351 7.9596 7.9596 9.1221 9.1221 9.5682 9.5682 11.0564 11.0564 19.0396 19.0396 19.1777 19.1777 19.6150 19.6150 20.5063 20.5063 k = 0.1408 0.5000 0.1408 ( 958 PWs) bands (ev): 5.9354 5.9354 6.1992 6.1992 7.3240 7.3240 7.9643 7.9643 9.1156 9.1156 9.5237 9.5237 11.0507 11.0507 19.1026 19.1026 19.2698 19.2698 19.7775 19.7775 20.6228 20.6228 k = 0.1338 0.5000 0.1338 ( 958 PWs) bands (ev): 5.8776 5.8776 6.2125 6.2125 7.3123 7.3123 7.9688 7.9688 9.0968 9.0968 9.4949 9.4949 11.0456 11.0456 19.1599 19.1599 19.3711 19.3711 19.9414 19.9414 20.7366 20.7366 k = 0.1268 0.5000 0.1268 ( 954 PWs) bands (ev): 5.8199 5.8199 6.2292 6.2292 7.3000 7.3000 7.9727 7.9727 9.0660 9.0660 9.4813 9.4813 11.0412 11.0412 19.2148 19.2148 19.4785 19.4785 20.1061 20.1061 20.8476 20.8476 k = 0.1197 0.5000 0.1197 ( 954 PWs) bands (ev): 5.7634 5.7634 6.2480 6.2480 7.2873 7.2873 7.9757 7.9757 9.0264 9.0264 9.4799 9.4799 11.0374 11.0374 19.2689 19.2689 19.5902 19.5902 20.2710 20.2710 20.9559 20.9559 k = 0.1127 0.5000 0.1127 ( 954 PWs) bands (ev): 5.7090 5.7090 6.2684 6.2684 7.2743 7.2743 7.9773 7.9773 8.9818 8.9818 9.4868 9.4868 11.0341 11.0341 19.3229 19.3229 19.7051 19.7051 20.4356 20.4356 21.0618 21.0618 k = 0.1056 0.5000 0.1056 ( 954 PWs) bands (ev): 5.6569 5.6569 6.2901 6.2901 7.2612 7.2612 7.9773 7.9773 8.9356 8.9356 9.4990 9.4990 11.0313 11.0313 19.3771 19.3771 19.8225 19.8225 20.5993 20.5993 21.1657 21.1657 k = 0.0986 0.5000 0.0986 ( 952 PWs) bands (ev): 5.6076 5.6076 6.3126 6.3126 7.2480 7.2480 7.9753 7.9753 8.8900 8.8900 9.5141 9.5141 11.0288 11.0288 19.4315 19.4315 19.9416 19.9416 20.7613 20.7613 21.2680 21.2680 k = 0.0915 0.5000 0.0915 ( 956 PWs) bands (ev): 5.5611 5.5611 6.3359 6.3359 7.2350 7.2350 7.9710 7.9710 8.8468 8.8468 9.5307 9.5307 11.0268 11.0268 19.4859 19.4859 20.0617 20.0617 20.9204 20.9204 21.3700 21.3700 k = 0.0845 0.5000 0.0845 ( 956 PWs) bands (ev): 5.5177 5.5177 6.3595 6.3595 7.2221 7.2221 7.9643 7.9643 8.8070 8.8070 9.5477 9.5477 11.0251 11.0251 19.5401 19.5401 20.1818 20.1818 21.0752 21.0752 21.4730 21.4730 k = 0.0775 0.5000 0.0775 ( 956 PWs) bands (ev): 5.4774 5.4774 6.3834 6.3834 7.2096 7.2096 7.9553 7.9553 8.7712 8.7712 9.5645 9.5645 11.0237 11.0237 19.5938 19.5938 20.3008 20.3008 21.2233 21.2233 21.5792 21.5792 k = 0.0704 0.5000 0.0704 ( 960 PWs) bands (ev): 5.4404 5.4404 6.4072 6.4072 7.1975 7.1975 7.9440 7.9440 8.7397 8.7397 9.5807 9.5807 11.0226 11.0226 19.6465 19.6465 20.4173 20.4173 21.3623 21.3623 21.6910 21.6910 k = 0.0634 0.5000 0.0634 ( 950 PWs) bands (ev): 5.4068 5.4068 6.4306 6.4306 7.1858 7.1858 7.9309 7.9309 8.7126 8.7126 9.5960 9.5960 11.0216 11.0216 19.6978 19.6978 20.5298 20.5298 21.4898 21.4898 21.8107 21.8107 k = 0.0563 0.5000 0.0563 ( 950 PWs) bands (ev): 5.3766 5.3766 6.4532 6.4532 7.1748 7.1748 7.9164 7.9164 8.6898 8.6898 9.6101 9.6101 11.0209 11.0209 19.7469 19.7469 20.6366 20.6366 21.6050 21.6050 21.9382 21.9382 k = 0.0493 0.5000 0.0493 ( 948 PWs) bands (ev): 5.3498 5.3498 6.4748 6.4748 7.1645 7.1645 7.9013 7.9013 8.6709 8.6709 9.6228 9.6228 11.0204 11.0204 19.7933 19.7933 20.7358 20.7358 21.7093 21.7093 22.0714 22.0714 k = 0.0423 0.5000 0.0423 ( 948 PWs) bands (ev): 5.3265 5.3265 6.4949 6.4949 7.1550 7.1550 7.8861 7.8861 8.6557 8.6557 9.6340 9.6340 11.0199 11.0199 19.8361 19.8361 20.8255 20.8255 21.8044 21.8044 22.2059 22.2059 k = 0.0352 0.5000 0.0352 ( 948 PWs) bands (ev): 5.3067 5.3067 6.5130 6.5130 7.1465 7.1465 7.8717 7.8717 8.6437 8.6437 9.6437 9.6437 11.0196 11.0196 19.8744 19.8744 20.9039 20.9039 21.8915 21.8915 22.3367 22.3367 k = 0.0282 0.5000 0.0282 ( 952 PWs) bands (ev): 5.2905 5.2905 6.5286 6.5286 7.1392 7.1392 7.8587 7.8587 8.6345 8.6345 9.6516 9.6516 11.0194 11.0194 19.9074 19.9074 20.9696 20.9696 21.9699 21.9699 22.4571 22.4571 k = 0.0211 0.5000 0.0211 ( 952 PWs) bands (ev): 5.2778 5.2778 6.5414 6.5414 7.1333 7.1333 7.8479 7.8479 8.6277 8.6277 9.6579 9.6579 11.0192 11.0192 19.9341 19.9341 21.0215 21.0215 22.0375 22.0375 22.5576 22.5576 k = 0.0141 0.5000 0.0141 ( 972 PWs) bands (ev): 5.2688 5.2688 6.5509 6.5509 7.1289 7.1289 7.8398 7.8398 8.6231 8.6231 9.6624 9.6624 11.0191 11.0191 19.9539 19.9539 21.0589 21.0589 22.0904 22.0904 22.6254 22.6254 k = 0.0070 0.5000 0.0070 ( 972 PWs) bands (ev): 5.2634 5.2634 6.5568 6.5568 7.1261 7.1261 7.8347 7.8347 8.6205 8.6205 9.6651 9.6651 11.0190 11.0190 19.9660 19.9660 21.0815 21.0815 22.1245 22.1245 22.6560 22.6560 k = 0.0000 0.5000-0.0000 ( 972 PWs) bands (ev): 5.2616 5.2616 6.5588 6.5588 7.1252 7.1252 7.8330 7.8330 8.6196 8.6196 9.6660 9.6660 11.0190 11.0190 19.9701 19.9701 21.0890 21.0890 22.1363 22.1363 22.6630 22.6630 k = 0.5000 0.5000-0.0000 ( 952 PWs) bands (ev): 5.4978 5.4978 6.9416 6.9416 8.4371 8.4371 8.6760 8.6760 10.0411 10.0411 10.3451 10.3451 10.6691 10.6691 13.0935 13.0935 15.4402 15.4402 21.9085 21.9085 25.0694 25.0694 k = 0.5000 0.5000 0.0098 ( 964 PWs) bands (ev): 5.4984 5.4984 6.9429 6.9429 8.4332 8.4332 8.6717 8.6717 10.0472 10.0472 10.3427 10.3427 10.6772 10.6772 13.0938 13.0938 15.4395 15.4395 21.8983 21.8983 25.0521 25.0521 k = 0.5000 0.5000 0.0196 ( 964 PWs) bands (ev): 5.5005 5.5005 6.9465 6.9465 8.4220 8.4220 8.6591 8.6591 10.0652 10.0652 10.3362 10.3362 10.7008 10.7008 13.0949 13.0949 15.4375 15.4375 21.8682 21.8682 25.0016 25.0016 k = 0.5000 0.5000 0.0294 ( 972 PWs) bands (ev): 5.5040 5.5040 6.9526 6.9526 8.4041 8.4041 8.6384 8.6384 10.0946 10.0946 10.3272 10.3272 10.7378 10.7378 13.0968 13.0968 15.4341 15.4341 21.8194 21.8194 24.9210 24.9210 k = 0.5000 0.5000 0.0392 ( 972 PWs) bands (ev): 5.5088 5.5088 6.9608 6.9608 8.3805 8.3805 8.6104 8.6104 10.1346 10.1346 10.3173 10.3173 10.7859 10.7859 13.0994 13.0994 15.4293 15.4293 21.7535 21.7535 24.8148 24.8148 k = 0.5000 0.5000 0.0490 ( 972 PWs) bands (ev): 5.5149 5.5149 6.9711 6.9711 8.3523 8.3523 8.5758 8.5758 10.1840 10.1840 10.3077 10.3077 10.8433 10.8433 13.1027 13.1027 15.4232 15.4232 21.6727 21.6727 24.6878 24.6878 k = 0.5000 0.5000 0.0588 ( 972 PWs) bands (ev): 5.5224 5.5224 6.9830 6.9830 8.3210 8.3210 8.5354 8.5354 10.2419 10.2419 10.2990 10.2990 10.9086 10.9086 13.1068 13.1068 15.4157 15.4157 21.5792 21.5792 24.5441 24.5441 k = 0.5000 0.5000 0.0686 ( 972 PWs) bands (ev): 5.5313 5.5313 6.9961 6.9961 8.2878 8.2878 8.4901 8.4901 10.2914 10.2914 10.3071 10.3071 10.9806 10.9806 13.1117 13.1117 15.4067 15.4067 21.4752 21.4752 24.3876 24.3876 k = 0.5000 0.5000 0.0784 ( 972 PWs) bands (ev): 5.5414 5.5414 7.0100 7.0100 8.2544 8.2544 8.4407 8.4407 10.2850 10.2850 10.3789 10.3789 11.0585 11.0585 13.1174 13.1174 15.3962 15.3962 21.3627 21.3627 24.2212 24.2212 k = 0.5000 0.5000 0.0882 ( 976 PWs) bands (ev): 5.5527 5.5527 7.0240 7.0240 8.2220 8.2220 8.3879 8.3879 10.2798 10.2798 10.4563 10.4563 11.1415 11.1415 13.1238 13.1238 15.3843 15.3843 21.2438 21.2438 24.0473 24.0473 k = 0.5000 0.5000 0.0980 ( 976 PWs) bands (ev): 5.5654 5.5654 7.0375 7.0375 8.1920 8.1920 8.3326 8.3326 10.2755 10.2755 10.5387 10.5387 11.2291 11.2291 13.1311 13.1311 15.3708 15.3708 21.1200 21.1200 23.8677 23.8677 k = 0.5000 0.5000 0.1078 ( 976 PWs) bands (ev): 5.5792 5.5792 7.0494 7.0494 8.1659 8.1659 8.2752 8.2752 10.2722 10.2722 10.6254 10.6254 11.3207 11.3207 13.1392 13.1392 15.3558 15.3558 20.9927 20.9927 23.6839 23.6839 k = 0.5000 0.5000 0.1176 ( 976 PWs) bands (ev): 5.5941 5.5941 7.0589 7.0589 8.1450 8.1450 8.2163 8.2163 10.2698 10.2698 10.7158 10.7158 11.4159 11.4159 13.1481 13.1481 15.3392 15.3392 20.8633 20.8633 23.4969 23.4969 k = 0.5000 0.5000 0.1275 ( 968 PWs) bands (ev): 5.6102 5.6102 7.0650 7.0650 8.1308 8.1308 8.1564 8.1564 10.2680 10.2680 10.8097 10.8097 11.5143 11.5143 13.1579 13.1579 15.3209 15.3209 20.7328 20.7328 23.3078 23.3078 k = 0.5000 0.5000 0.1373 ( 976 PWs) bands (ev): 5.6273 5.6273 7.0669 7.0669 8.0960 8.0960 8.1242 8.1242 10.2669 10.2669 10.9065 10.9065 11.6156 11.6156 13.1687 13.1687 15.3009 15.3009 20.6021 20.6021 23.1171 23.1171 k = 0.5000 0.5000 0.1471 ( 976 PWs) bands (ev): 5.6454 5.6454 7.0638 7.0638 8.0354 8.0354 8.1264 8.1264 10.2663 10.2663 11.0059 11.0059 11.7196 11.7196 13.1804 13.1804 15.2792 15.2792 20.4721 20.4721 22.9254 22.9254 k = 0.5000 0.5000 0.1569 ( 976 PWs) bands (ev): 5.6645 5.6645 7.0554 7.0554 7.9748 7.9748 8.1377 8.1377 10.2662 10.2662 11.1078 11.1078 11.8259 11.8259 13.1931 13.1931 15.2557 15.2557 20.3433 20.3433 22.7332 22.7332 k = 0.5000 0.5000 0.1667 ( 976 PWs) bands (ev): 5.6844 5.6844 7.0415 7.0415 7.9146 7.9146 8.1584 8.1584 10.2665 10.2665 11.2117 11.2117 11.9344 11.9344 13.2068 13.2068 15.2305 15.2305 20.2164 20.2164 22.5409 22.5409 k = 0.5000 0.5000 0.1765 ( 976 PWs) bands (ev): 5.7052 5.7052 7.0225 7.0225 7.8550 7.8550 8.1883 8.1883 10.2672 10.2672 11.3176 11.3176 12.0448 12.0448 13.2217 13.2217 15.2035 15.2035 20.0919 20.0919 22.3487 22.3487 k = 0.5000 0.5000 0.1863 ( 976 PWs) bands (ev): 5.7267 5.7267 6.9988 6.9988 7.7963 7.7963 8.2270 8.2270 10.2682 10.2682 11.4251 11.4251 12.1571 12.1571 13.2378 13.2378 15.1747 15.1747 19.9701 19.9701 22.1568 22.1568 k = 0.5000 0.5000 0.1961 ( 976 PWs) bands (ev): 5.7488 5.7488 6.9712 6.9712 7.7385 7.7385 8.2736 8.2736 10.2695 10.2695 11.5342 11.5342 12.2710 12.2710 13.2551 13.2551 15.1441 15.1441 19.8516 19.8516 21.9656 21.9656 k = 0.5000 0.5000 0.2059 ( 976 PWs) bands (ev): 5.7715 5.7715 6.9404 6.9404 7.6819 7.6819 8.3275 8.3275 10.2710 10.2710 11.6445 11.6445 12.3864 12.3864 13.2739 13.2739 15.1117 15.1117 19.7365 19.7365 21.7752 21.7752 k = 0.5000 0.5000 0.2157 ( 984 PWs) bands (ev): 5.7947 5.7947 6.9071 6.9071 7.6267 7.6267 8.3879 8.3879 10.2728 10.2728 11.7560 11.7560 12.5032 12.5032 13.2942 13.2942 15.0776 15.0776 19.6252 19.6252 21.5856 21.5856 k = 0.5000 0.5000 0.2255 ( 984 PWs) bands (ev): 5.8183 5.8183 6.8719 6.8719 7.5729 7.5729 8.4540 8.4540 10.2748 10.2748 11.8683 11.8683 12.6212 12.6212 13.3162 13.3162 15.0418 15.0418 19.5178 19.5178 21.3971 21.3971 k = 0.5000 0.5000 0.2353 ( 968 PWs) bands (ev): 5.8421 5.8421 6.8354 6.8354 7.5207 7.5207 8.5252 8.5252 10.2770 10.2770 11.9813 11.9813 12.7404 12.7404 13.3401 13.3401 15.0045 15.0045 19.4147 19.4147 21.2099 21.2099 k = 0.5000 0.5000 0.2451 ( 968 PWs) bands (ev): 5.8661 5.8661 6.7981 6.7981 7.4702 7.4702 8.6008 8.6008 10.2793 10.2793 12.0947 12.0947 12.8605 12.8605 13.3662 13.3662 14.9655 14.9655 19.3158 19.3158 21.0239 21.0239 k = 0.5000 0.5000 0.2549 ( 968 PWs) bands (ev): 5.8901 5.8901 6.7605 6.7605 7.4215 7.4215 8.6801 8.6801 10.2817 10.2817 12.2082 12.2082 12.9815 12.9815 13.3946 13.3946 14.9252 14.9252 19.2213 19.2213 20.8391 20.8391 k = 0.5000 0.5000 0.2647 ( 972 PWs) bands (ev): 5.9140 5.9140 6.7229 6.7229 7.3748 7.3748 8.7627 8.7627 10.2843 10.2843 12.3214 12.3214 13.1033 13.1033 13.4259 13.4259 14.8836 14.8836 19.1312 19.1312 20.6558 20.6558 k = 0.5000 0.5000 0.2745 ( 972 PWs) bands (ev): 5.9377 5.9377 6.6856 6.6856 7.3301 7.3301 8.8480 8.8480 10.2870 10.2870 12.4339 12.4339 13.2257 13.2257 13.4604 13.4604 14.8409 14.8409 19.0456 19.0456 20.4739 20.4739 k = 0.5000 0.5000 0.2843 ( 972 PWs) bands (ev): 5.9611 5.9611 6.6488 6.6488 7.2874 7.2874 8.9355 8.9355 10.2898 10.2898 12.5452 12.5452 13.3486 13.3486 13.4986 13.4986 14.7974 14.7974 18.9644 18.9644 20.2935 20.2935 k = 0.5000 0.5000 0.2941 ( 972 PWs) bands (ev): 5.9840 5.9840 6.6128 6.6128 7.2470 7.2470 9.0246 9.0246 10.2927 10.2927 12.6546 12.6546 13.4718 13.4718 13.5413 13.5413 14.7531 14.7531 18.8877 18.8877 20.1144 20.1144 k = 0.5000 0.5000 0.3039 ( 972 PWs) bands (ev): 6.0062 6.0062 6.5777 6.5777 7.2089 7.2089 9.1149 9.1149 10.2956 10.2956 12.7613 12.7613 13.5893 13.5893 13.5952 13.5952 14.7084 14.7084 18.8154 18.8154 19.9367 19.9367 k = 0.5000 0.5000 0.3137 ( 964 PWs) bands (ev): 6.0277 6.0277 6.5437 6.5437 7.1732 7.1732 9.2058 9.2058 10.2985 10.2985 12.8644 12.8644 13.6434 13.6434 13.7186 13.7186 14.6636 14.6636 18.7474 18.7474 19.7603 19.7603 k = 0.5000 0.5000 0.3235 ( 964 PWs) bands (ev): 6.0483 6.0483 6.5110 6.5110 7.1398 7.1398 9.2969 9.2969 10.3015 10.3015 12.9631 12.9631 13.7045 13.7045 13.8416 13.8416 14.6189 14.6189 18.6835 18.6835 19.5849 19.5849 k = 0.5000 0.5000 0.3333 ( 964 PWs) bands (ev): 6.0679 6.0679 6.4795 6.4795 7.1089 7.1089 9.3875 9.3875 10.3044 10.3044 13.0564 13.0564 13.7735 13.7735 13.9640 13.9640 14.5749 14.5749 18.6236 18.6236 19.4102 19.4102 k = 0.5000 0.5000 0.3431 ( 964 PWs) bands (ev): 6.0863 6.0863 6.4495 6.4495 7.0805 7.0805 9.4772 9.4772 10.3074 10.3074 13.1437 13.1437 13.8510 13.8510 14.0850 14.0850 14.5320 14.5320 18.5675 18.5675 19.2359 19.2359 k = 0.5000 0.5000 0.3529 ( 964 PWs) bands (ev): 6.1034 6.1034 6.4210 6.4210 7.0546 7.0546 9.5654 9.5654 10.3103 10.3103 13.2249 13.2249 13.9370 13.9370 14.2034 14.2034 14.4919 14.4919 18.5150 18.5150 19.0613 19.0613 k = 0.5000 0.5000 0.3627 ( 964 PWs) bands (ev): 6.1192 6.1192 6.3940 6.3940 7.0313 7.0313 9.6515 9.6515 10.3131 10.3131 13.2999 13.2999 14.0314 14.0314 14.3125 14.3125 14.4608 14.4608 18.4660 18.4660 18.8858 18.8858 k = 0.5000 0.5000 0.3725 ( 964 PWs) bands (ev): 6.1335 6.1335 6.3687 6.3687 7.0104 7.0104 9.7349 9.7349 10.3159 10.3159 13.3694 13.3694 14.1333 14.1333 14.3671 14.3671 14.4841 14.4841 18.4201 18.4201 18.7088 18.7088 k = 0.5000 0.5000 0.3824 ( 956 PWs) bands (ev): 6.1464 6.1464 6.3451 6.3451 6.9920 6.9920 9.8150 9.8150 10.3186 10.3186 13.4339 13.4339 14.2418 14.2418 14.3470 14.3470 14.5817 14.5817 18.3771 18.3771 18.5300 18.5300 k = 0.5000 0.5000 0.3922 ( 956 PWs) bands (ev): 6.1578 6.1578 6.3233 6.3233 6.9759 6.9759 9.8913 9.8913 10.3211 10.3211 13.4942 13.4942 14.3143 14.3143 14.3558 14.3558 14.6911 14.6911 18.3365 18.3365 18.3491 18.3491 k = 0.5000 0.5000 0.4020 ( 960 PWs) bands (ev): 6.1677 6.1677 6.3032 6.3032 6.9621 6.9621 9.9632 9.9632 10.3235 10.3235 13.5506 13.5506 14.2811 14.2811 14.4740 14.4740 14.8000 14.8000 18.1669 18.1669 18.2981 18.2981 k = 0.5000 0.5000 0.4118 ( 960 PWs) bands (ev): 6.1763 6.1763 6.2849 6.2849 6.9503 6.9503 10.0302 10.0302 10.3258 10.3258 13.6036 13.6036 14.2494 14.2494 14.5955 14.5955 14.9056 14.9056 17.9844 17.9844 18.2616 18.2616 k = 0.5000 0.5000 0.4216 ( 960 PWs) bands (ev): 6.1835 6.1835 6.2685 6.2685 6.9405 6.9405 10.0916 10.0916 10.3279 10.3279 13.6531 13.6531 14.2201 14.2201 14.7190 14.7190 15.0065 15.0065 17.8033 17.8033 18.2264 18.2264 k = 0.5000 0.5000 0.4314 ( 960 PWs) bands (ev): 6.1895 6.1895 6.2539 6.2539 6.9325 6.9325 10.1470 10.1470 10.3298 10.3298 13.6990 13.6990 14.1935 14.1935 14.8432 14.8432 15.1013 15.1013 17.6259 17.6259 18.1924 18.1924 k = 0.5000 0.5000 0.4412 ( 968 PWs) bands (ev): 6.1944 6.1944 6.2413 6.2413 6.9260 6.9260 10.1960 10.1960 10.3315 10.3315 13.7407 13.7407 14.1699 14.1699 14.9665 14.9665 15.1886 15.1886 17.4546 17.4546 18.1593 18.1593 k = 0.5000 0.5000 0.4510 ( 968 PWs) bands (ev): 6.1982 6.1982 6.2305 6.2305 6.9209 6.9209 10.2382 10.2382 10.3330 10.3330 13.7777 13.7777 14.1496 14.1496 15.0866 15.0866 15.2668 15.2668 17.2925 17.2925 18.1275 18.1275 k = 0.5000 0.5000 0.4608 ( 968 PWs) bands (ev): 6.2012 6.2012 6.2217 6.2217 6.9170 6.9170 10.2732 10.2732 10.3342 10.3342 13.8093 13.8093 14.1328 14.1328 15.2003 15.2003 15.3342 15.3342 17.1434 17.1435 18.0979 18.0979 k = 0.5000 0.5000 0.4706 ( 968 PWs) bands (ev): 6.2034 6.2034 6.2149 6.2149 6.9141 6.9141 10.3007 10.3007 10.3351 10.3351 13.8349 13.8349 14.1195 14.1195 15.3027 15.3027 15.3891 15.3891 17.0130 17.0130 18.0718 18.0719 k = 0.5000 0.5000 0.4804 ( 968 PWs) bands (ev): 6.2049 6.2049 6.2100 6.2100 6.9121 6.9121 10.3205 10.3205 10.3358 10.3358 13.8537 13.8537 14.1100 14.1100 15.3866 15.3866 15.4298 15.4298 16.9087 16.9087 18.0512 18.0512 k = 0.5000 0.5000 0.4902 ( 968 PWs) bands (ev): 6.2057 6.2057 6.2070 6.2070 6.9110 6.9110 10.3324 10.3324 10.3363 10.3363 13.8652 13.8652 14.1042 14.1042 15.4431 15.4431 15.4548 15.4548 16.8399 16.8399 18.0379 18.0385 k = 0.5000 0.5000 0.5000 ( 968 PWs) bands (ev): 6.2060 6.2060 6.2060 6.2060 6.9106 6.9106 10.3364 10.3364 10.3364 10.3364 13.8691 13.8691 14.1023 14.1023 15.4632 15.4632 15.4632 15.4632 16.8156 16.8156 18.0333 18.0333 Writing output data file AlAu.save init_run : 0.32s CPU 0.44s WALL ( 1 calls) electrons : 42.42s CPU 43.73s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 42.41s CPU 43.72s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.03s CPU 0.04s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.01s WALL ( 388 calls) cegterg : 38.35s CPU 39.16s WALL ( 594 calls) Called by sum_band: Called by *egterg: h_psi : 16.84s CPU 17.51s WALL ( 8930 calls) s_psi : 1.04s CPU 1.01s WALL ( 8930 calls) g_psi : 0.03s CPU 0.04s WALL ( 7948 calls) cdiaghg : 19.12s CPU 19.34s WALL ( 8336 calls) cegterg:over : 1.06s CPU 1.17s WALL ( 7948 calls) cegterg:upda : 0.82s CPU 0.81s WALL ( 7948 calls) cegterg:last : 0.54s CPU 0.52s WALL ( 1763 calls) cdiaghg:chol : 1.02s CPU 1.01s WALL ( 8336 calls) cdiaghg:inve : 0.24s CPU 0.21s WALL ( 8336 calls) cdiaghg:para : 1.40s CPU 1.36s WALL ( 16672 calls) Called by h_psi: h_psi:vloc : 14.80s CPU 15.22s WALL ( 8930 calls) h_psi:vnl : 2.02s CPU 2.26s WALL ( 8930 calls) add_vuspsi : 1.12s CPU 1.32s WALL ( 8930 calls) General routines calbec : 0.87s CPU 0.92s WALL ( 8930 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 13.68s CPU 14.08s WALL ( 463272 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.10s CPU 0.22s WALL ( 776 calls) Parallel routines fft_scatter : 7.83s CPU 8.16s WALL ( 463295 calls) PWSCF : 0m48.84s CPU 1m 1.83s WALL This run was terminated on: 18:36:10 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=