Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:25:11 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: ./Au2S.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 84 33 9 3498 865 137 Max 85 34 10 3501 886 142 Sum 3041 1201 357 125999 31439 5041 bravais-lattice index = 14 lattice parameter (alat) = 9.4875 a.u. unit-cell volume = 853.9955 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 56.00 number of Kohn-Sham states= 68 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)= 9.487502 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 S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 S 6.00 32.06500 S( 1.00) Au 11.00 196.96660 Au( 1.00) 48 Sym. Ops., with inversion, found (36 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s( 9) = ( 0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) 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 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(11) = ( -0.0000000 0.0000000 1.0000000 ) f =( -0.5000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) 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 ) f =( -0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s(16) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) 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 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(18) = ( -0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) f =( 0.0000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s(19) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) f =( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s(20) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( -0.5000000 ) ( 1.0000000 -0.0000000 -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 ) f =( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s(22) = ( -0.0000000 -0.0000000 1.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) f =( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) cart. s(23) = ( -0.0000000 0.0000000 -1.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(24) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) 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 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(26) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(27) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(29) = ( -0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(31) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(32) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(33) = ( -0.0000000 0.0000000 -1.0000000 ) f =( -0.5000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) 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 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) cart. s(35) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s(36) = ( -0.0000000 -0.0000000 1.0000000 ) f =( 0.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s(37) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) 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 ) f =( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s(39) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) 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 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s(42) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) cart. s(44) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 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 ) f =( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( 0.0000000 ) ( 1.0000000 0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(47) = ( 0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) f =( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s(48) = ( -0.0000000 0.0000000 1.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) 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= 247 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040486 k( 2) = ( 0.0000000 0.0156250 -0.0000000), wk = 0.0040486 k( 3) = ( 0.0000000 0.0312500 -0.0000000), wk = 0.0040486 k( 4) = ( 0.0000000 0.0468750 -0.0000000), wk = 0.0040486 k( 5) = ( 0.0000000 0.0625000 -0.0000000), wk = 0.0040486 k( 6) = ( 0.0000000 0.0781250 -0.0000000), wk = 0.0040486 k( 7) = ( 0.0000000 0.0937500 -0.0000000), wk = 0.0040486 k( 8) = ( 0.0000000 0.1093750 -0.0000000), wk = 0.0040486 k( 9) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0040486 k( 10) = ( 0.0000000 0.1406250 -0.0000000), wk = 0.0040486 k( 11) = ( 0.0000000 0.1562500 -0.0000000), wk = 0.0040486 k( 12) = ( 0.0000000 0.1718750 -0.0000000), wk = 0.0040486 k( 13) = ( 0.0000000 0.1875000 -0.0000000), wk = 0.0040486 k( 14) = ( 0.0000000 0.2031250 -0.0000000), wk = 0.0040486 k( 15) = ( 0.0000000 0.2187500 -0.0000000), wk = 0.0040486 k( 16) = ( 0.0000000 0.2343750 -0.0000000), wk = 0.0040486 k( 17) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0040486 k( 18) = ( 0.0000000 0.2656250 -0.0000000), wk = 0.0040486 k( 19) = ( 0.0000000 0.2812500 -0.0000000), wk = 0.0040486 k( 20) = ( 0.0000000 0.2968750 -0.0000000), wk = 0.0040486 k( 21) = ( 0.0000000 0.3125000 -0.0000000), wk = 0.0040486 k( 22) = ( 0.0000000 0.3281250 -0.0000000), wk = 0.0040486 k( 23) = ( 0.0000000 0.3437500 -0.0000000), wk = 0.0040486 k( 24) = ( 0.0000000 0.3593750 -0.0000000), wk = 0.0040486 k( 25) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0040486 k( 26) = ( 0.0000000 0.3906250 -0.0000000), wk = 0.0040486 k( 27) = ( 0.0000000 0.4062500 -0.0000000), wk = 0.0040486 k( 28) = ( 0.0000000 0.4218750 -0.0000000), wk = 0.0040486 k( 29) = ( 0.0000000 0.4375000 -0.0000000), wk = 0.0040486 k( 30) = ( 0.0000000 0.4531250 -0.0000000), wk = 0.0040486 k( 31) = ( 0.0000000 0.4687500 -0.0000000), wk = 0.0040486 k( 32) = ( 0.0000000 0.4843750 -0.0000000), wk = 0.0040486 k( 33) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0040486 k( 34) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0040486 k( 35) = ( 0.0156250 0.5000000 -0.0000000), wk = 0.0040486 k( 36) = ( 0.0312500 0.5000000 -0.0000000), wk = 0.0040486 k( 37) = ( 0.0468750 0.5000000 -0.0000000), wk = 0.0040486 k( 38) = ( 0.0625000 0.5000000 -0.0000000), wk = 0.0040486 k( 39) = ( 0.0781250 0.5000000 -0.0000000), wk = 0.0040486 k( 40) = ( 0.0937500 0.5000000 -0.0000000), wk = 0.0040486 k( 41) = ( 0.1093750 0.5000000 -0.0000000), wk = 0.0040486 k( 42) = ( 0.1250000 0.5000000 -0.0000000), wk = 0.0040486 k( 43) = ( 0.1406250 0.5000000 -0.0000000), wk = 0.0040486 k( 44) = ( 0.1562500 0.5000000 -0.0000000), wk = 0.0040486 k( 45) = ( 0.1718750 0.5000000 -0.0000000), wk = 0.0040486 k( 46) = ( 0.1875000 0.5000000 -0.0000000), wk = 0.0040486 k( 47) = ( 0.2031250 0.5000000 -0.0000000), wk = 0.0040486 k( 48) = ( 0.2187500 0.5000000 -0.0000000), wk = 0.0040486 k( 49) = ( 0.2343750 0.5000000 -0.0000000), wk = 0.0040486 k( 50) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0040486 k( 51) = ( 0.2656250 0.5000000 -0.0000000), wk = 0.0040486 k( 52) = ( 0.2812500 0.5000000 -0.0000000), wk = 0.0040486 k( 53) = ( 0.2968750 0.5000000 -0.0000000), wk = 0.0040486 k( 54) = ( 0.3125000 0.5000000 -0.0000000), wk = 0.0040486 k( 55) = ( 0.3281250 0.5000000 -0.0000000), wk = 0.0040486 k( 56) = ( 0.3437500 0.5000000 -0.0000000), wk = 0.0040486 k( 57) = ( 0.3593750 0.5000000 -0.0000000), wk = 0.0040486 k( 58) = ( 0.3750000 0.5000000 -0.0000000), wk = 0.0040486 k( 59) = ( 0.3906250 0.5000000 -0.0000000), wk = 0.0040486 k( 60) = ( 0.4062500 0.5000000 -0.0000000), wk = 0.0040486 k( 61) = ( 0.4218750 0.5000000 -0.0000000), wk = 0.0040486 k( 62) = ( 0.4375000 0.5000000 -0.0000000), wk = 0.0040486 k( 63) = ( 0.4531250 0.5000000 -0.0000000), wk = 0.0040486 k( 64) = ( 0.4687500 0.5000000 -0.0000000), wk = 0.0040486 k( 65) = ( 0.4843750 0.5000000 -0.0000000), wk = 0.0040486 k( 66) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0040486 k( 67) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0040486 k( 68) = ( 0.4888889 0.4888889 -0.0000000), wk = 0.0040486 k( 69) = ( 0.4777778 0.4777778 -0.0000000), wk = 0.0040486 k( 70) = ( 0.4666667 0.4666667 -0.0000000), wk = 0.0040486 k( 71) = ( 0.4555556 0.4555556 -0.0000000), wk = 0.0040486 k( 72) = ( 0.4444444 0.4444444 -0.0000000), wk = 0.0040486 k( 73) = ( 0.4333333 0.4333333 -0.0000000), wk = 0.0040486 k( 74) = ( 0.4222222 0.4222222 -0.0000000), wk = 0.0040486 k( 75) = ( 0.4111111 0.4111111 -0.0000000), wk = 0.0040486 k( 76) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0040486 k( 77) = ( 0.3888889 0.3888889 -0.0000000), wk = 0.0040486 k( 78) = ( 0.3777778 0.3777778 -0.0000000), wk = 0.0040486 k( 79) = ( 0.3666667 0.3666667 -0.0000000), wk = 0.0040486 k( 80) = ( 0.3555556 0.3555556 -0.0000000), wk = 0.0040486 k( 81) = ( 0.3444444 0.3444444 -0.0000000), wk = 0.0040486 k( 82) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0040486 k( 83) = ( 0.3222222 0.3222222 -0.0000000), wk = 0.0040486 k( 84) = ( 0.3111111 0.3111111 -0.0000000), wk = 0.0040486 k( 85) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0040486 k( 86) = ( 0.2888889 0.2888889 -0.0000000), wk = 0.0040486 k( 87) = ( 0.2777778 0.2777778 -0.0000000), wk = 0.0040486 k( 88) = ( 0.2666667 0.2666667 -0.0000000), wk = 0.0040486 k( 89) = ( 0.2555556 0.2555556 -0.0000000), wk = 0.0040486 k( 90) = ( 0.2444444 0.2444444 -0.0000000), wk = 0.0040486 k( 91) = ( 0.2333333 0.2333333 -0.0000000), wk = 0.0040486 k( 92) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0040486 k( 93) = ( 0.2111111 0.2111111 -0.0000000), wk = 0.0040486 k( 94) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0040486 k( 95) = ( 0.1888889 0.1888889 -0.0000000), wk = 0.0040486 k( 96) = ( 0.1777778 0.1777778 -0.0000000), wk = 0.0040486 k( 97) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0040486 k( 98) = ( 0.1555556 0.1555556 -0.0000000), wk = 0.0040486 k( 99) = ( 0.1444444 0.1444444 -0.0000000), wk = 0.0040486 k( 100) = ( 0.1333333 0.1333333 -0.0000000), wk = 0.0040486 k( 101) = ( 0.1222222 0.1222222 -0.0000000), wk = 0.0040486 k( 102) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0040486 k( 103) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0040486 k( 104) = ( 0.0888889 0.0888889 -0.0000000), wk = 0.0040486 k( 105) = ( 0.0777778 0.0777778 -0.0000000), wk = 0.0040486 k( 106) = ( 0.0666667 0.0666667 -0.0000000), wk = 0.0040486 k( 107) = ( 0.0555556 0.0555556 -0.0000000), wk = 0.0040486 k( 108) = ( 0.0444444 0.0444444 -0.0000000), wk = 0.0040486 k( 109) = ( 0.0333333 0.0333333 -0.0000000), wk = 0.0040486 k( 110) = ( 0.0222222 0.0222222 -0.0000000), wk = 0.0040486 k( 111) = ( 0.0111111 0.0111111 -0.0000000), wk = 0.0040486 k( 112) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040486 k( 113) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040486 k( 114) = ( 0.0090909 0.0090909 0.0090909), wk = 0.0040486 k( 115) = ( 0.0181818 0.0181818 0.0181818), wk = 0.0040486 k( 116) = ( 0.0272727 0.0272727 0.0272727), wk = 0.0040486 k( 117) = ( 0.0363636 0.0363636 0.0363636), wk = 0.0040486 k( 118) = ( 0.0454546 0.0454545 0.0454545), wk = 0.0040486 k( 119) = ( 0.0545455 0.0545454 0.0545454), wk = 0.0040486 k( 120) = ( 0.0636364 0.0636364 0.0636364), wk = 0.0040486 k( 121) = ( 0.0727273 0.0727273 0.0727273), wk = 0.0040486 k( 122) = ( 0.0818182 0.0818182 0.0818182), wk = 0.0040486 k( 123) = ( 0.0909091 0.0909091 0.0909091), wk = 0.0040486 k( 124) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0040486 k( 125) = ( 0.1090909 0.1090909 0.1090909), wk = 0.0040486 k( 126) = ( 0.1181818 0.1181818 0.1181818), wk = 0.0040486 k( 127) = ( 0.1272727 0.1272727 0.1272727), wk = 0.0040486 k( 128) = ( 0.1363636 0.1363636 0.1363636), wk = 0.0040486 k( 129) = ( 0.1454545 0.1454545 0.1454545), wk = 0.0040486 k( 130) = ( 0.1545455 0.1545454 0.1545454), wk = 0.0040486 k( 131) = ( 0.1636364 0.1636364 0.1636364), wk = 0.0040486 k( 132) = ( 0.1727273 0.1727273 0.1727273), wk = 0.0040486 k( 133) = ( 0.1818182 0.1818182 0.1818182), wk = 0.0040486 k( 134) = ( 0.1909091 0.1909091 0.1909091), wk = 0.0040486 k( 135) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0040486 k( 136) = ( 0.2090909 0.2090909 0.2090909), wk = 0.0040486 k( 137) = ( 0.2181818 0.2181818 0.2181818), wk = 0.0040486 k( 138) = ( 0.2272727 0.2272727 0.2272727), wk = 0.0040486 k( 139) = ( 0.2363636 0.2363636 0.2363636), wk = 0.0040486 k( 140) = ( 0.2454545 0.2454545 0.2454545), wk = 0.0040486 k( 141) = ( 0.2545455 0.2545455 0.2545454), wk = 0.0040486 k( 142) = ( 0.2636364 0.2636364 0.2636364), wk = 0.0040486 k( 143) = ( 0.2727273 0.2727273 0.2727273), wk = 0.0040486 k( 144) = ( 0.2818182 0.2818182 0.2818182), wk = 0.0040486 k( 145) = ( 0.2909091 0.2909091 0.2909091), wk = 0.0040486 k( 146) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0040486 k( 147) = ( 0.3090909 0.3090909 0.3090909), wk = 0.0040486 k( 148) = ( 0.3181818 0.3181818 0.3181818), wk = 0.0040486 k( 149) = ( 0.3272727 0.3272727 0.3272727), wk = 0.0040486 k( 150) = ( 0.3363636 0.3363636 0.3363636), wk = 0.0040486 k( 151) = ( 0.3454546 0.3454545 0.3454545), wk = 0.0040486 k( 152) = ( 0.3545454 0.3545454 0.3545454), wk = 0.0040486 k( 153) = ( 0.3636364 0.3636364 0.3636364), wk = 0.0040486 k( 154) = ( 0.3727273 0.3727273 0.3727273), wk = 0.0040486 k( 155) = ( 0.3818182 0.3818182 0.3818182), wk = 0.0040486 k( 156) = ( 0.3909091 0.3909091 0.3909091), wk = 0.0040486 k( 157) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0040486 k( 158) = ( 0.4090909 0.4090909 0.4090909), wk = 0.0040486 k( 159) = ( 0.4181818 0.4181818 0.4181818), wk = 0.0040486 k( 160) = ( 0.4272727 0.4272727 0.4272727), wk = 0.0040486 k( 161) = ( 0.4363636 0.4363636 0.4363636), wk = 0.0040486 k( 162) = ( 0.4454546 0.4454545 0.4454545), wk = 0.0040486 k( 163) = ( 0.4545455 0.4545454 0.4545454), wk = 0.0040486 k( 164) = ( 0.4636364 0.4636364 0.4636364), wk = 0.0040486 k( 165) = ( 0.4727273 0.4727273 0.4727273), wk = 0.0040486 k( 166) = ( 0.4818182 0.4818182 0.4818182), wk = 0.0040486 k( 167) = ( 0.4909091 0.4909091 0.4909091), wk = 0.0040486 k( 168) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0040486 k( 169) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0040486 k( 170) = ( 0.4888889 0.5000000 0.4888889), wk = 0.0040486 k( 171) = ( 0.4777778 0.5000000 0.4777778), wk = 0.0040486 k( 172) = ( 0.4666667 0.5000000 0.4666667), wk = 0.0040486 k( 173) = ( 0.4555556 0.5000000 0.4555556), wk = 0.0040486 k( 174) = ( 0.4444444 0.5000000 0.4444444), wk = 0.0040486 k( 175) = ( 0.4333333 0.5000000 0.4333333), wk = 0.0040486 k( 176) = ( 0.4222222 0.5000000 0.4222222), wk = 0.0040486 k( 177) = ( 0.4111111 0.5000000 0.4111111), wk = 0.0040486 k( 178) = ( 0.4000000 0.5000000 0.4000000), wk = 0.0040486 k( 179) = ( 0.3888889 0.5000000 0.3888889), wk = 0.0040486 k( 180) = ( 0.3777778 0.5000000 0.3777778), wk = 0.0040486 k( 181) = ( 0.3666667 0.5000000 0.3666667), wk = 0.0040486 k( 182) = ( 0.3555556 0.5000000 0.3555556), wk = 0.0040486 k( 183) = ( 0.3444444 0.5000000 0.3444444), wk = 0.0040486 k( 184) = ( 0.3333333 0.5000000 0.3333333), wk = 0.0040486 k( 185) = ( 0.3222222 0.5000000 0.3222222), wk = 0.0040486 k( 186) = ( 0.3111111 0.5000000 0.3111111), wk = 0.0040486 k( 187) = ( 0.3000000 0.5000000 0.3000000), wk = 0.0040486 k( 188) = ( 0.2888889 0.5000000 0.2888889), wk = 0.0040486 k( 189) = ( 0.2777778 0.5000000 0.2777778), wk = 0.0040486 k( 190) = ( 0.2666667 0.5000000 0.2666667), wk = 0.0040486 k( 191) = ( 0.2555556 0.5000000 0.2555556), wk = 0.0040486 k( 192) = ( 0.2444444 0.5000000 0.2444444), wk = 0.0040486 k( 193) = ( 0.2333333 0.5000000 0.2333333), wk = 0.0040486 k( 194) = ( 0.2222222 0.5000000 0.2222222), wk = 0.0040486 k( 195) = ( 0.2111111 0.5000000 0.2111111), wk = 0.0040486 k( 196) = ( 0.2000000 0.5000000 0.2000000), wk = 0.0040486 k( 197) = ( 0.1888889 0.5000000 0.1888889), wk = 0.0040486 k( 198) = ( 0.1777778 0.5000000 0.1777778), wk = 0.0040486 k( 199) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0040486 k( 200) = ( 0.1555556 0.5000000 0.1555556), wk = 0.0040486 k( 201) = ( 0.1444444 0.5000000 0.1444444), wk = 0.0040486 k( 202) = ( 0.1333333 0.5000000 0.1333333), wk = 0.0040486 k( 203) = ( 0.1222222 0.5000000 0.1222222), wk = 0.0040486 k( 204) = ( 0.1111111 0.5000000 0.1111111), wk = 0.0040486 k( 205) = ( 0.1000000 0.5000000 0.1000000), wk = 0.0040486 k( 206) = ( 0.0888889 0.5000000 0.0888889), wk = 0.0040486 k( 207) = ( 0.0777778 0.5000000 0.0777778), wk = 0.0040486 k( 208) = ( 0.0666667 0.5000000 0.0666667), wk = 0.0040486 k( 209) = ( 0.0555556 0.5000000 0.0555556), wk = 0.0040486 k( 210) = ( 0.0444444 0.5000000 0.0444444), wk = 0.0040486 k( 211) = ( 0.0333333 0.5000000 0.0333333), wk = 0.0040486 k( 212) = ( 0.0222222 0.5000000 0.0222222), wk = 0.0040486 k( 213) = ( 0.0111111 0.5000000 0.0111111), wk = 0.0040486 k( 214) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0040486 k( 215) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0040486 k( 216) = ( 0.5000000 0.5000000 0.0156250), wk = 0.0040486 k( 217) = ( 0.5000000 0.5000000 0.0312500), wk = 0.0040486 k( 218) = ( 0.5000000 0.5000000 0.0468750), wk = 0.0040486 k( 219) = ( 0.5000000 0.5000000 0.0625000), wk = 0.0040486 k( 220) = ( 0.5000000 0.5000000 0.0781250), wk = 0.0040486 k( 221) = ( 0.5000000 0.5000000 0.0937500), wk = 0.0040486 k( 222) = ( 0.5000000 0.5000000 0.1093750), wk = 0.0040486 k( 223) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0040486 k( 224) = ( 0.5000000 0.5000000 0.1406250), wk = 0.0040486 k( 225) = ( 0.5000000 0.5000000 0.1562500), wk = 0.0040486 k( 226) = ( 0.5000000 0.5000000 0.1718750), wk = 0.0040486 k( 227) = ( 0.5000000 0.5000000 0.1875000), wk = 0.0040486 k( 228) = ( 0.5000000 0.5000000 0.2031250), wk = 0.0040486 k( 229) = ( 0.5000000 0.5000000 0.2187500), wk = 0.0040486 k( 230) = ( 0.5000000 0.5000000 0.2343750), wk = 0.0040486 k( 231) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0040486 k( 232) = ( 0.5000000 0.5000000 0.2656250), wk = 0.0040486 k( 233) = ( 0.5000000 0.5000000 0.2812500), wk = 0.0040486 k( 234) = ( 0.5000000 0.5000000 0.2968750), wk = 0.0040486 k( 235) = ( 0.5000000 0.5000000 0.3125000), wk = 0.0040486 k( 236) = ( 0.5000000 0.5000000 0.3281250), wk = 0.0040486 k( 237) = ( 0.5000000 0.5000000 0.3437500), wk = 0.0040486 k( 238) = ( 0.5000000 0.5000000 0.3593750), wk = 0.0040486 k( 239) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0040486 k( 240) = ( 0.5000000 0.5000000 0.3906250), wk = 0.0040486 k( 241) = ( 0.5000000 0.5000000 0.4062500), wk = 0.0040486 k( 242) = ( 0.5000000 0.5000000 0.4218750), wk = 0.0040486 k( 243) = ( 0.5000000 0.5000000 0.4375000), wk = 0.0040486 k( 244) = ( 0.5000000 0.5000000 0.4531250), wk = 0.0040486 k( 245) = ( 0.5000000 0.5000000 0.4687500), wk = 0.0040486 k( 246) = ( 0.5000000 0.5000000 0.4843750), wk = 0.0040486 k( 247) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0040486 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040486 k( 2) = ( 0.0000000 0.0156250 0.0000000), wk = 0.0040486 k( 3) = ( 0.0000000 0.0312500 0.0000000), wk = 0.0040486 k( 4) = ( 0.0000000 0.0468750 0.0000000), wk = 0.0040486 k( 5) = ( 0.0000000 0.0625000 0.0000000), wk = 0.0040486 k( 6) = ( 0.0000000 0.0781250 0.0000000), wk = 0.0040486 k( 7) = ( 0.0000000 0.0937500 0.0000000), wk = 0.0040486 k( 8) = ( 0.0000000 0.1093750 0.0000000), wk = 0.0040486 k( 9) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0040486 k( 10) = ( 0.0000000 0.1406250 0.0000000), wk = 0.0040486 k( 11) = ( 0.0000000 0.1562500 0.0000000), wk = 0.0040486 k( 12) = ( 0.0000000 0.1718750 0.0000000), wk = 0.0040486 k( 13) = ( 0.0000000 0.1875000 0.0000000), wk = 0.0040486 k( 14) = ( 0.0000000 0.2031250 0.0000000), wk = 0.0040486 k( 15) = ( 0.0000000 0.2187500 0.0000000), wk = 0.0040486 k( 16) = ( 0.0000000 0.2343750 0.0000000), wk = 0.0040486 k( 17) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0040486 k( 18) = ( 0.0000000 0.2656250 0.0000000), wk = 0.0040486 k( 19) = ( 0.0000000 0.2812500 0.0000000), wk = 0.0040486 k( 20) = ( 0.0000000 0.2968750 0.0000000), wk = 0.0040486 k( 21) = ( 0.0000000 0.3125000 0.0000000), wk = 0.0040486 k( 22) = ( 0.0000000 0.3281250 0.0000000), wk = 0.0040486 k( 23) = ( 0.0000000 0.3437500 0.0000000), wk = 0.0040486 k( 24) = ( 0.0000000 0.3593750 0.0000000), wk = 0.0040486 k( 25) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0040486 k( 26) = ( 0.0000000 0.3906250 0.0000000), wk = 0.0040486 k( 27) = ( 0.0000000 0.4062500 0.0000000), wk = 0.0040486 k( 28) = ( 0.0000000 0.4218750 0.0000000), wk = 0.0040486 k( 29) = ( 0.0000000 0.4375000 0.0000000), wk = 0.0040486 k( 30) = ( 0.0000000 0.4531250 0.0000000), wk = 0.0040486 k( 31) = ( 0.0000000 0.4687500 0.0000000), wk = 0.0040486 k( 32) = ( 0.0000000 0.4843750 0.0000000), wk = 0.0040486 k( 33) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0040486 k( 34) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0040486 k( 35) = ( 0.0156250 0.5000000 0.0000000), wk = 0.0040486 k( 36) = ( 0.0312500 0.5000000 0.0000000), wk = 0.0040486 k( 37) = ( 0.0468750 0.5000000 0.0000000), wk = 0.0040486 k( 38) = ( 0.0625000 0.5000000 0.0000000), wk = 0.0040486 k( 39) = ( 0.0781250 0.5000000 0.0000000), wk = 0.0040486 k( 40) = ( 0.0937500 0.5000000 0.0000000), wk = 0.0040486 k( 41) = ( 0.1093750 0.5000000 0.0000000), wk = 0.0040486 k( 42) = ( 0.1250000 0.5000000 0.0000000), wk = 0.0040486 k( 43) = ( 0.1406250 0.5000000 0.0000000), wk = 0.0040486 k( 44) = ( 0.1562500 0.5000000 0.0000000), wk = 0.0040486 k( 45) = ( 0.1718750 0.5000000 0.0000000), wk = 0.0040486 k( 46) = ( 0.1875000 0.5000000 0.0000000), wk = 0.0040486 k( 47) = ( 0.2031250 0.5000000 0.0000000), wk = 0.0040486 k( 48) = ( 0.2187500 0.5000000 0.0000000), wk = 0.0040486 k( 49) = ( 0.2343750 0.5000000 0.0000000), wk = 0.0040486 k( 50) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0040486 k( 51) = ( 0.2656250 0.5000000 0.0000000), wk = 0.0040486 k( 52) = ( 0.2812500 0.5000000 0.0000000), wk = 0.0040486 k( 53) = ( 0.2968750 0.5000000 0.0000000), wk = 0.0040486 k( 54) = ( 0.3125000 0.5000000 -0.0000000), wk = 0.0040486 k( 55) = ( 0.3281250 0.5000000 -0.0000000), wk = 0.0040486 k( 56) = ( 0.3437500 0.5000000 0.0000000), wk = 0.0040486 k( 57) = ( 0.3593750 0.5000000 0.0000000), wk = 0.0040486 k( 58) = ( 0.3750000 0.5000000 0.0000000), wk = 0.0040486 k( 59) = ( 0.3906250 0.5000000 0.0000000), wk = 0.0040486 k( 60) = ( 0.4062500 0.5000000 0.0000000), wk = 0.0040486 k( 61) = ( 0.4218750 0.5000000 0.0000000), wk = 0.0040486 k( 62) = ( 0.4375000 0.5000000 0.0000000), wk = 0.0040486 k( 63) = ( 0.4531250 0.5000000 0.0000000), wk = 0.0040486 k( 64) = ( 0.4687500 0.5000000 0.0000000), wk = 0.0040486 k( 65) = ( 0.4843750 0.5000000 0.0000000), wk = 0.0040486 k( 66) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0040486 k( 67) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0040486 k( 68) = ( 0.4888889 0.4888889 0.0000000), wk = 0.0040486 k( 69) = ( 0.4777778 0.4777778 0.0000000), wk = 0.0040486 k( 70) = ( 0.4666667 0.4666667 0.0000000), wk = 0.0040486 k( 71) = ( 0.4555556 0.4555556 0.0000000), wk = 0.0040486 k( 72) = ( 0.4444444 0.4444444 0.0000000), wk = 0.0040486 k( 73) = ( 0.4333333 0.4333333 0.0000000), wk = 0.0040486 k( 74) = ( 0.4222222 0.4222222 0.0000000), wk = 0.0040486 k( 75) = ( 0.4111111 0.4111111 0.0000000), wk = 0.0040486 k( 76) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0040486 k( 77) = ( 0.3888889 0.3888889 0.0000000), wk = 0.0040486 k( 78) = ( 0.3777778 0.3777778 0.0000000), wk = 0.0040486 k( 79) = ( 0.3666667 0.3666667 -0.0000000), wk = 0.0040486 k( 80) = ( 0.3555556 0.3555556 0.0000000), wk = 0.0040486 k( 81) = ( 0.3444444 0.3444444 -0.0000000), wk = 0.0040486 k( 82) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0040486 k( 83) = ( 0.3222222 0.3222222 0.0000000), wk = 0.0040486 k( 84) = ( 0.3111111 0.3111111 -0.0000000), wk = 0.0040486 k( 85) = ( 0.3000000 0.3000000 0.0000000), wk = 0.0040486 k( 86) = ( 0.2888889 0.2888889 0.0000000), wk = 0.0040486 k( 87) = ( 0.2777778 0.2777778 -0.0000000), wk = 0.0040486 k( 88) = ( 0.2666667 0.2666667 0.0000000), wk = 0.0040486 k( 89) = ( 0.2555556 0.2555556 0.0000000), wk = 0.0040486 k( 90) = ( 0.2444444 0.2444444 0.0000000), wk = 0.0040486 k( 91) = ( 0.2333333 0.2333333 0.0000000), wk = 0.0040486 k( 92) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0040486 k( 93) = ( 0.2111111 0.2111111 0.0000000), wk = 0.0040486 k( 94) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0040486 k( 95) = ( 0.1888889 0.1888889 0.0000000), wk = 0.0040486 k( 96) = ( 0.1777778 0.1777778 0.0000000), wk = 0.0040486 k( 97) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0040486 k( 98) = ( 0.1555556 0.1555556 0.0000000), wk = 0.0040486 k( 99) = ( 0.1444444 0.1444444 0.0000000), wk = 0.0040486 k( 100) = ( 0.1333333 0.1333333 0.0000000), wk = 0.0040486 k( 101) = ( 0.1222222 0.1222222 0.0000000), wk = 0.0040486 k( 102) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0040486 k( 103) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0040486 k( 104) = ( 0.0888889 0.0888889 0.0000000), wk = 0.0040486 k( 105) = ( 0.0777778 0.0777778 0.0000000), wk = 0.0040486 k( 106) = ( 0.0666667 0.0666667 0.0000000), wk = 0.0040486 k( 107) = ( 0.0555556 0.0555556 0.0000000), wk = 0.0040486 k( 108) = ( 0.0444444 0.0444444 0.0000000), wk = 0.0040486 k( 109) = ( 0.0333333 0.0333333 0.0000000), wk = 0.0040486 k( 110) = ( 0.0222222 0.0222222 0.0000000), wk = 0.0040486 k( 111) = ( 0.0111111 0.0111111 0.0000000), wk = 0.0040486 k( 112) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040486 k( 113) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040486 k( 114) = ( 0.0090909 0.0090909 0.0090909), wk = 0.0040486 k( 115) = ( 0.0181818 0.0181818 0.0181818), wk = 0.0040486 k( 116) = ( 0.0272727 0.0272727 0.0272727), wk = 0.0040486 k( 117) = ( 0.0363636 0.0363636 0.0363636), wk = 0.0040486 k( 118) = ( 0.0454546 0.0454546 0.0454546), wk = 0.0040486 k( 119) = ( 0.0545455 0.0545455 0.0545455), wk = 0.0040486 k( 120) = ( 0.0636364 0.0636364 0.0636364), wk = 0.0040486 k( 121) = ( 0.0727273 0.0727273 0.0727273), wk = 0.0040486 k( 122) = ( 0.0818182 0.0818182 0.0818182), wk = 0.0040486 k( 123) = ( 0.0909091 0.0909091 0.0909091), wk = 0.0040486 k( 124) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0040486 k( 125) = ( 0.1090909 0.1090909 0.1090909), wk = 0.0040486 k( 126) = ( 0.1181818 0.1181818 0.1181818), wk = 0.0040486 k( 127) = ( 0.1272727 0.1272727 0.1272727), wk = 0.0040486 k( 128) = ( 0.1363636 0.1363636 0.1363636), wk = 0.0040486 k( 129) = ( 0.1454545 0.1454545 0.1454545), wk = 0.0040486 k( 130) = ( 0.1545455 0.1545455 0.1545455), wk = 0.0040486 k( 131) = ( 0.1636364 0.1636364 0.1636364), wk = 0.0040486 k( 132) = ( 0.1727273 0.1727273 0.1727273), wk = 0.0040486 k( 133) = ( 0.1818182 0.1818182 0.1818182), wk = 0.0040486 k( 134) = ( 0.1909091 0.1909091 0.1909091), wk = 0.0040486 k( 135) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0040486 k( 136) = ( 0.2090909 0.2090909 0.2090909), wk = 0.0040486 k( 137) = ( 0.2181818 0.2181818 0.2181818), wk = 0.0040486 k( 138) = ( 0.2272727 0.2272727 0.2272727), wk = 0.0040486 k( 139) = ( 0.2363636 0.2363636 0.2363636), wk = 0.0040486 k( 140) = ( 0.2454545 0.2454545 0.2454545), wk = 0.0040486 k( 141) = ( 0.2545455 0.2545455 0.2545455), wk = 0.0040486 k( 142) = ( 0.2636364 0.2636364 0.2636364), wk = 0.0040486 k( 143) = ( 0.2727273 0.2727273 0.2727273), wk = 0.0040486 k( 144) = ( 0.2818182 0.2818182 0.2818182), wk = 0.0040486 k( 145) = ( 0.2909091 0.2909091 0.2909091), wk = 0.0040486 k( 146) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0040486 k( 147) = ( 0.3090909 0.3090909 0.3090909), wk = 0.0040486 k( 148) = ( 0.3181818 0.3181818 0.3181818), wk = 0.0040486 k( 149) = ( 0.3272727 0.3272727 0.3272727), wk = 0.0040486 k( 150) = ( 0.3363636 0.3363636 0.3363636), wk = 0.0040486 k( 151) = ( 0.3454546 0.3454546 0.3454546), wk = 0.0040486 k( 152) = ( 0.3545454 0.3545454 0.3545454), wk = 0.0040486 k( 153) = ( 0.3636364 0.3636364 0.3636364), wk = 0.0040486 k( 154) = ( 0.3727273 0.3727273 0.3727273), wk = 0.0040486 k( 155) = ( 0.3818182 0.3818182 0.3818182), wk = 0.0040486 k( 156) = ( 0.3909091 0.3909091 0.3909091), wk = 0.0040486 k( 157) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0040486 k( 158) = ( 0.4090909 0.4090909 0.4090909), wk = 0.0040486 k( 159) = ( 0.4181818 0.4181818 0.4181818), wk = 0.0040486 k( 160) = ( 0.4272727 0.4272727 0.4272727), wk = 0.0040486 k( 161) = ( 0.4363636 0.4363636 0.4363636), wk = 0.0040486 k( 162) = ( 0.4454546 0.4454546 0.4454546), wk = 0.0040486 k( 163) = ( 0.4545455 0.4545455 0.4545455), wk = 0.0040486 k( 164) = ( 0.4636364 0.4636364 0.4636364), wk = 0.0040486 k( 165) = ( 0.4727273 0.4727273 0.4727273), wk = 0.0040486 k( 166) = ( 0.4818182 0.4818182 0.4818182), wk = 0.0040486 k( 167) = ( 0.4909091 0.4909091 0.4909091), wk = 0.0040486 k( 168) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0040486 k( 169) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0040486 k( 170) = ( 0.4888889 0.5000000 0.4888889), wk = 0.0040486 k( 171) = ( 0.4777778 0.5000000 0.4777778), wk = 0.0040486 k( 172) = ( 0.4666667 0.5000000 0.4666667), wk = 0.0040486 k( 173) = ( 0.4555556 0.5000000 0.4555556), wk = 0.0040486 k( 174) = ( 0.4444444 0.5000000 0.4444444), wk = 0.0040486 k( 175) = ( 0.4333333 0.5000000 0.4333333), wk = 0.0040486 k( 176) = ( 0.4222222 0.5000000 0.4222222), wk = 0.0040486 k( 177) = ( 0.4111111 0.5000000 0.4111111), wk = 0.0040486 k( 178) = ( 0.4000000 0.5000000 0.4000000), wk = 0.0040486 k( 179) = ( 0.3888889 0.5000000 0.3888889), wk = 0.0040486 k( 180) = ( 0.3777778 0.5000000 0.3777778), wk = 0.0040486 k( 181) = ( 0.3666667 0.5000000 0.3666667), wk = 0.0040486 k( 182) = ( 0.3555556 0.5000000 0.3555556), wk = 0.0040486 k( 183) = ( 0.3444444 0.5000000 0.3444444), wk = 0.0040486 k( 184) = ( 0.3333333 0.5000000 0.3333333), wk = 0.0040486 k( 185) = ( 0.3222222 0.5000000 0.3222222), wk = 0.0040486 k( 186) = ( 0.3111111 0.5000000 0.3111111), wk = 0.0040486 k( 187) = ( 0.3000000 0.5000000 0.3000000), wk = 0.0040486 k( 188) = ( 0.2888889 0.5000000 0.2888889), wk = 0.0040486 k( 189) = ( 0.2777778 0.5000000 0.2777778), wk = 0.0040486 k( 190) = ( 0.2666667 0.5000000 0.2666667), wk = 0.0040486 k( 191) = ( 0.2555556 0.5000000 0.2555556), wk = 0.0040486 k( 192) = ( 0.2444444 0.5000000 0.2444444), wk = 0.0040486 k( 193) = ( 0.2333333 0.5000000 0.2333333), wk = 0.0040486 k( 194) = ( 0.2222222 0.5000000 0.2222222), wk = 0.0040486 k( 195) = ( 0.2111111 0.5000000 0.2111111), wk = 0.0040486 k( 196) = ( 0.2000000 0.5000000 0.2000000), wk = 0.0040486 k( 197) = ( 0.1888889 0.5000000 0.1888889), wk = 0.0040486 k( 198) = ( 0.1777778 0.5000000 0.1777778), wk = 0.0040486 k( 199) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0040486 k( 200) = ( 0.1555556 0.5000000 0.1555556), wk = 0.0040486 k( 201) = ( 0.1444444 0.5000000 0.1444444), wk = 0.0040486 k( 202) = ( 0.1333333 0.5000000 0.1333333), wk = 0.0040486 k( 203) = ( 0.1222222 0.5000000 0.1222222), wk = 0.0040486 k( 204) = ( 0.1111111 0.5000000 0.1111111), wk = 0.0040486 k( 205) = ( 0.1000000 0.5000000 0.1000000), wk = 0.0040486 k( 206) = ( 0.0888889 0.5000000 0.0888889), wk = 0.0040486 k( 207) = ( 0.0777778 0.5000000 0.0777778), wk = 0.0040486 k( 208) = ( 0.0666667 0.5000000 0.0666667), wk = 0.0040486 k( 209) = ( 0.0555556 0.5000000 0.0555556), wk = 0.0040486 k( 210) = ( 0.0444444 0.5000000 0.0444444), wk = 0.0040486 k( 211) = ( 0.0333333 0.5000000 0.0333333), wk = 0.0040486 k( 212) = ( 0.0222222 0.5000000 0.0222222), wk = 0.0040486 k( 213) = ( 0.0111111 0.5000000 0.0111111), wk = 0.0040486 k( 214) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0040486 k( 215) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0040486 k( 216) = ( 0.5000000 0.5000000 0.0156250), wk = 0.0040486 k( 217) = ( 0.5000000 0.5000000 0.0312500), wk = 0.0040486 k( 218) = ( 0.5000000 0.5000000 0.0468750), wk = 0.0040486 k( 219) = ( 0.5000000 0.5000000 0.0625000), wk = 0.0040486 k( 220) = ( 0.5000000 0.5000000 0.0781250), wk = 0.0040486 k( 221) = ( 0.5000000 0.5000000 0.0937500), wk = 0.0040486 k( 222) = ( 0.5000000 0.5000000 0.1093750), wk = 0.0040486 k( 223) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0040486 k( 224) = ( 0.5000000 0.5000000 0.1406250), wk = 0.0040486 k( 225) = ( 0.5000000 0.5000000 0.1562500), wk = 0.0040486 k( 226) = ( 0.5000000 0.5000000 0.1718750), wk = 0.0040486 k( 227) = ( 0.5000000 0.5000000 0.1875000), wk = 0.0040486 k( 228) = ( 0.5000000 0.5000000 0.2031250), wk = 0.0040486 k( 229) = ( 0.5000000 0.5000000 0.2187500), wk = 0.0040486 k( 230) = ( 0.5000000 0.5000000 0.2343750), wk = 0.0040486 k( 231) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0040486 k( 232) = ( 0.5000000 0.5000000 0.2656250), wk = 0.0040486 k( 233) = ( 0.5000000 0.5000000 0.2812500), wk = 0.0040486 k( 234) = ( 0.5000000 0.5000000 0.2968750), wk = 0.0040486 k( 235) = ( 0.5000000 0.5000000 0.3125000), wk = 0.0040486 k( 236) = ( 0.5000000 0.5000000 0.3281250), wk = 0.0040486 k( 237) = ( 0.5000000 0.5000000 0.3437500), wk = 0.0040486 k( 238) = ( 0.5000000 0.5000000 0.3593750), wk = 0.0040486 k( 239) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0040486 k( 240) = ( 0.5000000 0.5000000 0.3906250), wk = 0.0040486 k( 241) = ( 0.5000000 0.5000000 0.4062500), wk = 0.0040486 k( 242) = ( 0.5000000 0.5000000 0.4218750), wk = 0.0040486 k( 243) = ( 0.5000000 0.5000000 0.4375000), wk = 0.0040486 k( 244) = ( 0.5000000 0.5000000 0.4531250), wk = 0.0040486 k( 245) = ( 0.5000000 0.5000000 0.4687500), wk = 0.0040486 k( 246) = ( 0.5000000 0.5000000 0.4843750), wk = 0.0040486 k( 247) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0040486 Dense grid: 125999 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 31439 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.25 Mb ( 238, 68) NL pseudopotentials 0.37 Mb ( 119, 204) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.03 Mb ( 3500) G-vector shells 0.01 Mb ( 662) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.99 Mb ( 238, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.42 Mb ( 204, 2, 68) The potential is recalculated from file : ./Au2S.save/charge-density.dat Starting wfc are 88 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.1 secs Computing kpt #: 2 total cpu time spent up to now is 4.1 secs Computing kpt #: 3 total cpu time spent up to now is 5.2 secs Computing kpt #: 4 total cpu time spent up to now is 6.2 secs Computing kpt #: 5 total cpu time spent up to now is 7.2 secs Computing kpt #: 6 total cpu time spent up to now is 8.3 secs Computing kpt #: 7 total cpu time spent up to now is 9.3 secs Computing kpt #: 8 total cpu time spent up to now is 10.3 secs Computing kpt #: 9 total cpu time spent up to now is 11.2 secs Computing kpt #: 10 total cpu time spent up to now is 12.2 secs Computing kpt #: 11 total cpu time spent up to now is 13.2 secs Computing kpt #: 12 total cpu time spent up to now is 14.2 secs Computing kpt #: 13 total cpu time spent up to now is 15.2 secs Computing kpt #: 14 total cpu time spent up to now is 16.1 secs Computing kpt #: 15 total cpu time spent up to now is 17.1 secs Computing kpt #: 16 total cpu time spent up to now is 18.1 secs Computing kpt #: 17 total cpu time spent up to now is 19.1 secs Computing kpt #: 18 total cpu time spent up to now is 20.0 secs Computing kpt #: 19 total cpu time spent up to now is 21.0 secs Computing kpt #: 20 total cpu time spent up to now is 22.0 secs Computing kpt #: 21 total cpu time spent up to now is 22.9 secs Computing kpt #: 22 total cpu time spent up to now is 23.9 secs Computing kpt #: 23 total cpu time spent up to now is 24.9 secs Computing kpt #: 24 total cpu time spent up to now is 25.8 secs Computing kpt #: 25 total cpu time spent up to now is 26.8 secs Computing kpt #: 26 total cpu time spent up to now is 27.7 secs Computing kpt #: 27 total cpu time spent up to now is 28.7 secs Computing kpt #: 28 total cpu time spent up to now is 29.5 secs Computing kpt #: 29 total cpu time spent up to now is 30.4 secs Computing kpt #: 30 total cpu time spent up to now is 31.2 secs Computing kpt #: 31 total cpu time spent up to now is 32.1 secs Computing kpt #: 32 total cpu time spent up to now is 32.9 secs Computing kpt #: 33 total cpu time spent up to now is 33.8 secs Computing kpt #: 34 total cpu time spent up to now is 34.6 secs Computing kpt #: 35 total cpu time spent up to now is 35.4 secs Computing kpt #: 36 total cpu time spent up to now is 36.3 secs Computing kpt #: 37 total cpu time spent up to now is 37.2 secs Computing kpt #: 38 total cpu time spent up to now is 38.0 secs Computing kpt #: 39 total cpu time spent up to now is 38.9 secs Computing kpt #: 40 total cpu time spent up to now is 39.7 secs Computing kpt #: 41 total cpu time spent up to now is 40.6 secs Computing kpt #: 42 total cpu time spent up to now is 41.5 secs Computing kpt #: 43 total cpu time spent up to now is 42.4 secs Computing kpt #: 44 total cpu time spent up to now is 43.2 secs Computing kpt #: 45 total cpu time spent up to now is 44.1 secs Computing kpt #: 46 total cpu time spent up to now is 45.0 secs Computing kpt #: 47 total cpu time spent up to now is 45.8 secs Computing kpt #: 48 total cpu time spent up to now is 46.7 secs Computing kpt #: 49 total cpu time spent up to now is 47.6 secs Computing kpt #: 50 total cpu time spent up to now is 48.4 secs Computing kpt #: 51 total cpu time spent up to now is 49.3 secs Computing kpt #: 52 total cpu time spent up to now is 50.2 secs Computing kpt #: 53 total cpu time spent up to now is 51.0 secs Computing kpt #: 54 total cpu time spent up to now is 51.9 secs Computing kpt #: 55 total cpu time spent up to now is 52.8 secs Computing kpt #: 56 total cpu time spent up to now is 53.7 secs Computing kpt #: 57 total cpu time spent up to now is 54.5 secs Computing kpt #: 58 total cpu time spent up to now is 55.5 secs Computing kpt #: 59 total cpu time spent up to now is 56.3 secs Computing kpt #: 60 total cpu time spent up to now is 57.2 secs Computing kpt #: 61 total cpu time spent up to now is 58.0 secs Computing kpt #: 62 total cpu time spent up to now is 58.9 secs Computing kpt #: 63 total cpu time spent up to now is 59.7 secs Computing kpt #: 64 total cpu time spent up to now is 60.5 secs Computing kpt #: 65 total cpu time spent up to now is 61.3 secs Computing kpt #: 66 total cpu time spent up to now is 62.1 secs Computing kpt #: 67 total cpu time spent up to now is 62.9 secs Computing kpt #: 68 total cpu time spent up to now is 63.8 secs Computing kpt #: 69 total cpu time spent up to now is 64.6 secs Computing kpt #: 70 total cpu time spent up to now is 65.4 secs Computing kpt #: 71 total cpu time spent up to now is 66.3 secs Computing kpt #: 72 total cpu time spent up to now is 67.1 secs Computing kpt #: 73 total cpu time spent up to now is 68.0 secs Computing kpt #: 74 total cpu time spent up to now is 68.9 secs Computing kpt #: 75 total cpu time spent up to now is 69.8 secs Computing kpt #: 76 total cpu time spent up to now is 70.8 secs Computing kpt #: 77 total cpu time spent up to now is 71.7 secs Computing kpt #: 78 total cpu time spent up to now is 72.7 secs Computing kpt #: 79 total cpu time spent up to now is 73.7 secs Computing kpt #: 80 total cpu time spent up to now is 74.6 secs Computing kpt #: 81 total cpu time spent up to now is 75.6 secs Computing kpt #: 82 total cpu time spent up to now is 76.6 secs Computing kpt #: 83 total cpu time spent up to now is 77.6 secs Computing kpt #: 84 total cpu time spent up to now is 78.6 secs Computing kpt #: 85 total cpu time spent up to now is 79.6 secs Computing kpt #: 86 total cpu time spent up to now is 80.5 secs Computing kpt #: 87 total cpu time spent up to now is 81.5 secs Computing kpt #: 88 total cpu time spent up to now is 82.4 secs Computing kpt #: 89 total cpu time spent up to now is 83.3 secs Computing kpt #: 90 total cpu time spent up to now is 84.2 secs Computing kpt #: 91 total cpu time spent up to now is 85.1 secs Computing kpt #: 92 total cpu time spent up to now is 85.9 secs Computing kpt #: 93 total cpu time spent up to now is 86.8 secs Computing kpt #: 94 total cpu time spent up to now is 87.7 secs Computing kpt #: 95 total cpu time spent up to now is 88.5 secs Computing kpt #: 96 total cpu time spent up to now is 89.4 secs Computing kpt #: 97 total cpu time spent up to now is 90.3 secs Computing kpt #: 98 total cpu time spent up to now is 91.2 secs Computing kpt #: 99 total cpu time spent up to now is 92.2 secs Computing kpt #: 100 total cpu time spent up to now is 93.1 secs Computing kpt #: 101 total cpu time spent up to now is 94.1 secs Computing kpt #: 102 total cpu time spent up to now is 95.0 secs Computing kpt #: 103 total cpu time spent up to now is 95.9 secs Computing kpt #: 104 total cpu time spent up to now is 96.9 secs Computing kpt #: 105 total cpu time spent up to now is 97.8 secs Computing kpt #: 106 total cpu time spent up to now is 98.7 secs Computing kpt #: 107 total cpu time spent up to now is 99.7 secs Computing kpt #: 108 total cpu time spent up to now is 100.7 secs Computing kpt #: 109 total cpu time spent up to now is 101.7 secs Computing kpt #: 110 total cpu time spent up to now is 102.7 secs Computing kpt #: 111 total cpu time spent up to now is 103.7 secs Computing kpt #: 112 total cpu time spent up to now is 104.8 secs Computing kpt #: 113 total cpu time spent up to now is 105.8 secs Computing kpt #: 114 total cpu time spent up to now is 106.9 secs Computing kpt #: 115 total cpu time spent up to now is 107.9 secs Computing kpt #: 116 total cpu time spent up to now is 108.9 secs Computing kpt #: 117 total cpu time spent up to now is 109.9 secs Computing kpt #: 118 total cpu time spent up to now is 110.8 secs Computing kpt #: 119 total cpu time spent up to now is 111.8 secs Computing kpt #: 120 total cpu time spent up to now is 112.7 secs Computing kpt #: 121 total cpu time spent up to now is 113.6 secs Computing kpt #: 122 total cpu time spent up to now is 114.6 secs Computing kpt #: 123 total cpu time spent up to now is 115.5 secs Computing kpt #: 124 total cpu time spent up to now is 116.3 secs Computing kpt #: 125 total cpu time spent up to now is 117.3 secs Computing kpt #: 126 total cpu time spent up to now is 118.1 secs Computing kpt #: 127 total cpu time spent up to now is 119.0 secs Computing kpt #: 128 total cpu time spent up to now is 119.8 secs Computing kpt #: 129 total cpu time spent up to now is 120.7 secs Computing kpt #: 130 total cpu time spent up to now is 121.5 secs Computing kpt #: 131 total cpu time spent up to now is 122.3 secs Computing kpt #: 132 total cpu time spent up to now is 123.2 secs Computing kpt #: 133 total cpu time spent up to now is 124.0 secs Computing kpt #: 134 total cpu time spent up to now is 124.8 secs Computing kpt #: 135 total cpu time spent up to now is 125.6 secs Computing kpt #: 136 total cpu time spent up to now is 126.4 secs Computing kpt #: 137 total cpu time spent up to now is 127.2 secs Computing kpt #: 138 total cpu time spent up to now is 128.0 secs Computing kpt #: 139 total cpu time spent up to now is 128.8 secs Computing kpt #: 140 total cpu time spent up to now is 129.6 secs Computing kpt #: 141 total cpu time spent up to now is 130.4 secs Computing kpt #: 142 total cpu time spent up to now is 131.2 secs Computing kpt #: 143 total cpu time spent up to now is 132.0 secs Computing kpt #: 144 total cpu time spent up to now is 132.8 secs Computing kpt #: 145 total cpu time spent up to now is 133.7 secs Computing kpt #: 146 total cpu time spent up to now is 134.5 secs Computing kpt #: 147 total cpu time spent up to now is 135.3 secs Computing kpt #: 148 total cpu time spent up to now is 136.0 secs Computing kpt #: 149 total cpu time spent up to now is 136.8 secs Computing kpt #: 150 total cpu time spent up to now is 137.6 secs Computing kpt #: 151 total cpu time spent up to now is 138.4 secs Computing kpt #: 152 total cpu time spent up to now is 139.2 secs Computing kpt #: 153 total cpu time spent up to now is 140.0 secs Computing kpt #: 154 total cpu time spent up to now is 140.8 secs Computing kpt #: 155 total cpu time spent up to now is 141.6 secs Computing kpt #: 156 total cpu time spent up to now is 142.5 secs Computing kpt #: 157 total cpu time spent up to now is 143.3 secs Computing kpt #: 158 total cpu time spent up to now is 144.1 secs Computing kpt #: 159 total cpu time spent up to now is 144.9 secs Computing kpt #: 160 total cpu time spent up to now is 145.9 secs Computing kpt #: 161 total cpu time spent up to now is 146.8 secs Computing kpt #: 162 total cpu time spent up to now is 147.8 secs Computing kpt #: 163 total cpu time spent up to now is 148.8 secs Computing kpt #: 164 total cpu time spent up to now is 149.8 secs Computing kpt #: 165 total cpu time spent up to now is 150.8 secs Computing kpt #: 166 total cpu time spent up to now is 151.9 secs Computing kpt #: 167 total cpu time spent up to now is 152.8 secs Computing kpt #: 168 total cpu time spent up to now is 153.6 secs Computing kpt #: 169 total cpu time spent up to now is 154.5 secs Computing kpt #: 170 total cpu time spent up to now is 155.4 secs Computing kpt #: 171 total cpu time spent up to now is 156.5 secs Computing kpt #: 172 total cpu time spent up to now is 157.5 secs Computing kpt #: 173 total cpu time spent up to now is 158.5 secs Computing kpt #: 174 total cpu time spent up to now is 159.5 secs Computing kpt #: 175 total cpu time spent up to now is 160.6 secs Computing kpt #: 176 total cpu time spent up to now is 161.8 secs Computing kpt #: 177 total cpu time spent up to now is 162.8 secs Computing kpt #: 178 total cpu time spent up to now is 163.7 secs Computing kpt #: 179 total cpu time spent up to now is 164.5 secs Computing kpt #: 180 total cpu time spent up to now is 165.3 secs Computing kpt #: 181 total cpu time spent up to now is 166.1 secs Computing kpt #: 182 total cpu time spent up to now is 166.9 secs Computing kpt #: 183 total cpu time spent up to now is 167.7 secs Computing kpt #: 184 total cpu time spent up to now is 168.5 secs Computing kpt #: 185 total cpu time spent up to now is 169.3 secs Computing kpt #: 186 total cpu time spent up to now is 170.1 secs Computing kpt #: 187 total cpu time spent up to now is 170.9 secs Computing kpt #: 188 total cpu time spent up to now is 171.6 secs Computing kpt #: 189 total cpu time spent up to now is 172.4 secs Computing kpt #: 190 total cpu time spent up to now is 173.2 secs Computing kpt #: 191 total cpu time spent up to now is 174.0 secs Computing kpt #: 192 total cpu time spent up to now is 174.8 secs Computing kpt #: 193 total cpu time spent up to now is 175.6 secs Computing kpt #: 194 total cpu time spent up to now is 176.5 secs Computing kpt #: 195 total cpu time spent up to now is 177.3 secs Computing kpt #: 196 total cpu time spent up to now is 178.1 secs Computing kpt #: 197 total cpu time spent up to now is 179.0 secs Computing kpt #: 198 total cpu time spent up to now is 180.0 secs Computing kpt #: 199 total cpu time spent up to now is 180.9 secs Computing kpt #: 200 total cpu time spent up to now is 181.9 secs Computing kpt #: 201 total cpu time spent up to now is 182.8 secs Computing kpt #: 202 total cpu time spent up to now is 183.8 secs Computing kpt #: 203 total cpu time spent up to now is 184.9 secs Computing kpt #: 204 total cpu time spent up to now is 185.9 secs Computing kpt #: 205 total cpu time spent up to now is 186.8 secs Computing kpt #: 206 total cpu time spent up to now is 187.6 secs Computing kpt #: 207 total cpu time spent up to now is 188.5 secs Computing kpt #: 208 total cpu time spent up to now is 189.3 secs Computing kpt #: 209 total cpu time spent up to now is 190.2 secs Computing kpt #: 210 total cpu time spent up to now is 191.0 secs Computing kpt #: 211 total cpu time spent up to now is 191.9 secs Computing kpt #: 212 total cpu time spent up to now is 192.7 secs Computing kpt #: 213 total cpu time spent up to now is 193.5 secs Computing kpt #: 214 total cpu time spent up to now is 194.4 secs Computing kpt #: 215 total cpu time spent up to now is 195.2 secs Computing kpt #: 216 total cpu time spent up to now is 196.0 secs Computing kpt #: 217 total cpu time spent up to now is 196.8 secs Computing kpt #: 218 total cpu time spent up to now is 197.6 secs Computing kpt #: 219 total cpu time spent up to now is 198.4 secs Computing kpt #: 220 total cpu time spent up to now is 199.2 secs Computing kpt #: 221 total cpu time spent up to now is 200.0 secs Computing kpt #: 222 total cpu time spent up to now is 200.8 secs Computing kpt #: 223 total cpu time spent up to now is 201.7 secs Computing kpt #: 224 total cpu time spent up to now is 202.5 secs Computing kpt #: 225 total cpu time spent up to now is 203.3 secs Computing kpt #: 226 total cpu time spent up to now is 204.1 secs Computing kpt #: 227 total cpu time spent up to now is 204.9 secs Computing kpt #: 228 total cpu time spent up to now is 205.7 secs Computing kpt #: 229 total cpu time spent up to now is 206.5 secs Computing kpt #: 230 total cpu time spent up to now is 207.3 secs Computing kpt #: 231 total cpu time spent up to now is 208.1 secs Computing kpt #: 232 total cpu time spent up to now is 208.9 secs Computing kpt #: 233 total cpu time spent up to now is 209.7 secs Computing kpt #: 234 total cpu time spent up to now is 210.5 secs Computing kpt #: 235 total cpu time spent up to now is 211.3 secs Computing kpt #: 236 total cpu time spent up to now is 212.1 secs Computing kpt #: 237 total cpu time spent up to now is 212.9 secs Computing kpt #: 238 total cpu time spent up to now is 213.8 secs Computing kpt #: 239 total cpu time spent up to now is 214.8 secs Computing kpt #: 240 total cpu time spent up to now is 215.8 secs Computing kpt #: 241 total cpu time spent up to now is 216.9 secs Computing kpt #: 242 total cpu time spent up to now is 217.9 secs Computing kpt #: 243 total cpu time spent up to now is 218.9 secs Computing kpt #: 244 total cpu time spent up to now is 220.0 secs Computing kpt #: 245 total cpu time spent up to now is 220.9 secs Computing kpt #: 246 total cpu time spent up to now is 221.8 secs Computing kpt #: 247 total cpu time spent up to now is 222.7 secs ethr = 1.79E-08, avg # of iterations = 22.0 total cpu time spent up to now is 222.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3887 PWs) bands (ev): -6.2909 -6.2909 -4.3323 -4.3323 0.9382 0.9382 0.9382 0.9382 1.2433 1.2433 4.1036 4.1036 4.2760 4.2760 4.4412 4.4412 4.4412 4.4412 5.0195 5.0195 5.0195 5.0195 5.5893 5.5893 5.5893 5.5893 5.5906 5.5906 5.5906 5.5906 5.8397 5.8397 6.0578 6.0578 6.4394 6.4394 6.4394 6.4394 6.7737 6.7737 6.7791 6.7791 6.7791 6.7791 7.0565 7.0565 7.0565 7.0565 7.7765 7.7765 9.0424 9.0424 9.0424 9.0424 9.4819 9.4819 10.4463 10.4463 10.4463 10.4463 12.2775 12.2775 16.0889 16.0889 16.2669 16.2669 16.2669 16.2669 k = 0.0000 0.0156-0.0000 ( 3891 PWs) bands (ev): -6.2900 -6.2900 -4.3340 -4.3340 0.9390 0.9390 0.9400 0.9400 1.2447 1.2447 4.1016 4.1016 4.2768 4.2768 4.4393 4.4393 4.4412 4.4412 5.0161 5.0161 5.0198 5.0198 5.5463 5.5463 5.5753 5.5753 5.5896 5.5896 5.6340 5.6340 5.8490 5.8490 6.0646 6.0646 6.4386 6.4386 6.4424 6.4424 6.7739 6.7739 6.7789 6.7789 6.7816 6.7816 7.0558 7.0558 7.0564 7.0564 7.7755 7.7755 9.0313 9.0313 9.0416 9.0416 9.4747 9.4747 10.4502 10.4502 10.4666 10.4666 12.2798 12.2798 16.0591 16.0591 16.2441 16.2441 16.2765 16.2765 k = 0.0000 0.0312-0.0000 ( 3899 PWs) bands (ev): -6.2874 -6.2874 -4.3392 -4.3392 0.9414 0.9414 0.9455 0.9455 1.2488 1.2488 4.0956 4.0956 4.2791 4.2791 4.4336 4.4336 4.4414 4.4414 5.0058 5.0058 5.0207 5.0207 5.5040 5.5040 5.5459 5.5459 5.5799 5.5799 5.6775 5.6775 5.8717 5.8717 6.0841 6.0841 6.4363 6.4363 6.4516 6.4516 6.7744 6.7744 6.7785 6.7785 6.7895 6.7895 7.0538 7.0538 7.0561 7.0561 7.7727 7.7727 8.9983 8.9983 9.0393 9.0393 9.4561 9.4561 10.4619 10.4619 10.5242 10.5242 12.2864 12.2864 15.9906 15.9906 16.1829 16.1829 16.2863 16.2863 k = 0.0000 0.0469-0.0000 ( 3899 PWs) bands (ev): -6.2830 -6.2830 -4.3478 -4.3478 0.9454 0.9454 0.9544 0.9544 1.2557 1.2557 4.0854 4.0854 4.2828 4.2828 4.4240 4.4240 4.4419 4.4419 4.9881 4.9881 5.0222 5.0222 5.4636 5.4636 5.5095 5.5095 5.5640 5.5640 5.7196 5.7196 5.8997 5.8997 6.1140 6.1140 6.4324 6.4324 6.4667 6.4667 6.7749 6.7749 6.7785 6.7785 6.8031 6.8031 7.0506 7.0506 7.0557 7.0557 7.7681 7.7681 8.9443 8.9443 9.0356 9.0356 9.4327 9.4327 10.4813 10.4813 10.6117 10.6117 12.2975 12.2975 15.9055 15.9055 16.0971 16.0971 16.2832 16.2832 k = 0.0000 0.0625-0.0000 ( 3899 PWs) bands (ev): -6.2768 -6.2768 -4.3598 -4.3598 0.9511 0.9511 0.9667 0.9667 1.2655 1.2655 4.0711 4.0711 4.2879 4.2879 4.4104 4.4104 4.4428 4.4428 4.9626 4.9626 5.0243 5.0243 5.4259 5.4259 5.4724 5.4724 5.5437 5.5437 5.7594 5.7594 5.9280 5.9280 6.1505 6.1505 6.4271 6.4271 6.4877 6.4877 6.7744 6.7744 6.7801 6.7801 6.8228 6.8228 7.0463 7.0463 7.0551 7.0551 7.7618 7.7618 8.8720 8.8720 9.0303 9.0303 9.4096 9.4096 10.5082 10.5082 10.7212 10.7212 12.3129 12.3129 15.8127 15.8127 15.9976 15.9976 16.2692 16.2692 k = 0.0000 0.0781-0.0000 ( 3903 PWs) bands (ev): -6.2689 -6.2689 -4.3750 -4.3750 0.9583 0.9583 0.9822 0.9822 1.2782 1.2782 4.0525 4.0525 4.2942 4.2942 4.3927 4.3927 4.4442 4.4442 4.9292 4.9292 5.0272 5.0272 5.3912 5.3912 5.4386 5.4386 5.5207 5.5207 5.7962 5.7962 5.9550 5.9550 6.1897 6.1897 6.4205 6.4205 6.5139 6.5139 6.7731 6.7731 6.7835 6.7835 6.8491 6.8491 7.0412 7.0412 7.0544 7.0544 7.7539 7.7539 8.7853 8.7853 9.0237 9.0237 9.3890 9.3890 10.5424 10.5424 10.8468 10.8468 12.3327 12.3327 15.7161 15.7161 15.8908 15.8908 16.2469 16.2469 k = 0.0000 0.0938-0.0000 ( 3903 PWs) bands (ev): -6.2592 -6.2592 -4.3935 -4.3935 0.9670 0.9670 1.0004 1.0004 1.2942 1.2942 4.0296 4.0296 4.3017 4.3017 4.3707 4.3707 4.4465 4.4465 4.8883 4.8883 5.0309 5.0309 5.3598 5.3598 5.4098 5.4098 5.4963 5.4963 5.8295 5.8295 5.9802 5.9802 6.2278 6.2278 6.4128 6.4128 6.5442 6.5442 6.7715 6.7715 6.7893 6.7893 6.8822 6.8822 7.0359 7.0359 7.0537 7.0537 7.7445 7.7445 8.6885 8.6885 9.0158 9.0158 9.3709 9.3709 10.5836 10.5836 10.9841 10.9841 12.3568 12.3568 15.6177 15.6177 15.7806 15.7806 16.2176 16.2176 k = 0.0000 0.1094-0.0000 ( 3903 PWs) bands (ev): -6.2478 -6.2478 -4.4149 -4.4149 0.9773 0.9773 1.0211 1.0211 1.3134 1.3134 4.0025 4.0025 4.3099 4.3099 4.3443 4.3443 4.4496 4.4496 4.8411 4.8411 5.0356 5.0356 5.3320 5.3320 5.3864 5.3864 5.4715 5.4715 5.8590 5.8590 6.0036 6.0036 6.2620 6.2620 6.4046 6.4046 6.5766 6.5766 6.7699 6.7699 6.7988 6.7988 6.9209 6.9209 7.0322 7.0322 7.0529 7.0529 7.7337 7.7337 8.5852 8.5852 9.0065 9.0065 9.3546 9.3546 10.6314 10.6314 11.1302 11.1302 12.3852 12.3852 15.5188 15.5188 15.6691 15.6691 16.1815 16.1815 k = 0.0000 0.1250-0.0000 ( 3895 PWs) bands (ev): -6.2346 -6.2346 -4.4393 -4.4393 0.9891 0.9891 1.0438 1.0438 1.3363 1.3363 3.9714 3.9714 4.3132 4.3132 4.3188 4.3188 4.4539 4.4539 4.7893 4.7893 5.0413 5.0413 5.3077 5.3077 5.3679 5.3679 5.4473 5.4473 5.8849 5.8849 6.0251 6.0251 6.2896 6.2896 6.3972 6.3972 6.6078 6.6078 6.7684 6.7684 6.8144 6.8144 6.9588 6.9588 7.0364 7.0364 7.0522 7.0522 7.7218 7.7218 8.4783 8.4783 8.9961 8.9961 9.3393 9.3393 10.6856 10.6856 11.2833 11.2833 12.4177 12.4177 15.4203 15.4203 15.5577 15.5577 16.1381 16.1381 k = 0.0000 0.1406-0.0000 ( 3907 PWs) bands (ev): -6.2198 -6.2198 -4.4665 -4.4665 1.0023 1.0023 1.0681 1.0681 1.3630 1.3630 3.9366 3.9366 4.2781 4.2781 4.3268 4.3268 4.4592 4.4592 4.7348 4.7348 5.0481 5.0481 5.2868 5.2868 5.3532 5.3532 5.4246 5.4246 5.9072 5.9072 6.0446 6.0446 6.3078 6.3078 6.3930 6.3930 6.6337 6.6337 6.7673 6.7673 6.8395 6.8395 6.9781 6.9781 7.0516 7.0516 7.0657 7.0657 7.7088 7.7088 8.3697 8.3697 8.9844 8.9844 9.3246 9.3246 10.7458 10.7458 11.4419 11.4419 12.4543 12.4543 15.3227 15.3227 15.4472 15.4472 16.0850 16.0850 k = 0.0000 0.1562-0.0000 ( 3907 PWs) bands (ev): -6.2033 -6.2033 -4.4962 -4.4962 1.0170 1.0170 1.0935 1.0935 1.3936 1.3936 3.8985 3.8985 4.2383 4.2383 4.3332 4.3332 4.4656 4.4656 4.6802 4.6802 5.0561 5.0561 5.2691 5.2691 5.3410 5.3410 5.4043 5.4043 5.9262 5.9262 6.0621 6.0621 6.3141 6.3141 6.3949 6.3949 6.6511 6.6511 6.7663 6.7663 6.8762 6.8762 6.9778 6.9778 7.0513 7.0513 7.1205 7.1205 7.6949 7.6949 8.2609 8.2609 8.9717 8.9717 9.3098 9.3098 10.8117 10.8117 11.6051 11.6051 12.4950 12.4950 15.2265 15.2265 15.3382 15.3382 16.0169 16.0169 k = 0.0000 0.1719-0.0000 ( 3907 PWs) bands (ev): -6.1850 -6.1850 -4.5284 -4.5284 1.0329 1.0329 1.1196 1.1196 1.4284 1.4284 3.8577 3.8577 4.1942 4.1942 4.3355 4.3355 4.4732 4.4732 4.6288 4.6288 5.0653 5.0653 5.2544 5.2544 5.3300 5.3300 5.3874 5.3874 5.9424 5.9424 6.0772 6.0772 6.3096 6.3096 6.4025 6.4025 6.6600 6.6600 6.7656 6.7656 6.9237 6.9237 6.9708 6.9708 7.0512 7.0512 7.1870 7.1870 7.6803 7.6803 8.1531 8.1531 8.9579 8.9579 9.2949 9.2949 10.8829 10.8829 11.7722 11.7722 12.5396 12.5396 15.1320 15.1320 15.2312 15.2312 15.9300 15.9300 k = 0.0000 0.1875-0.0000 ( 3911 PWs) bands (ev): -6.1652 -6.1652 -4.5628 -4.5628 1.0502 1.0502 1.1461 1.1461 1.4675 1.4675 3.8146 3.8146 4.1461 4.1461 4.3296 4.3296 4.4818 4.4818 4.5852 4.5852 5.0759 5.0759 5.2424 5.2424 5.3189 5.3189 5.3747 5.3747 5.9561 5.9561 6.0895 6.0895 6.2991 6.2991 6.4124 6.4124 6.6623 6.6623 6.7649 6.7649 6.9614 6.9614 6.9792 6.9792 7.0517 7.0517 7.2595 7.2595 7.6651 7.6651 8.0474 8.0474 8.9431 8.9431 9.2795 9.2795 10.9591 10.9591 11.9425 11.9425 12.5880 12.5880 15.0396 15.0396 15.1265 15.1265 15.8288 15.8288 k = 0.0000 0.2031-0.0000 ( 3911 PWs) bands (ev): -6.1436 -6.1436 -4.5994 -4.5994 1.0687 1.0687 1.1727 1.1727 1.5108 1.5108 3.7698 3.7698 4.0944 4.0944 4.3103 4.3103 4.4915 4.4915 4.5550 4.5550 5.0877 5.0877 5.2327 5.2327 5.3071 5.3071 5.3664 5.3664 5.9676 5.9676 6.0985 6.0985 6.2861 6.2861 6.4223 6.4223 6.6598 6.6598 6.7639 6.7639 6.9512 6.9512 7.0381 7.0381 7.0543 7.0543 7.3357 7.3357 7.6495 7.6495 7.9448 7.9448 8.9273 8.9273 9.2635 9.2635 11.0400 11.0400 12.1155 12.1155 12.6401 12.6401 14.9495 14.9495 15.0244 15.0244 15.7188 15.7188 k = 0.0000 0.2188-0.0000 ( 3912 PWs) bands (ev): -6.1205 -6.1205 -4.6378 -4.6378 1.0883 1.0883 1.1991 1.1991 1.5582 1.5582 3.7238 3.7238 4.0394 4.0394 4.2750 4.2750 4.5021 4.5021 4.5409 4.5409 5.1008 5.1008 5.2251 5.2251 5.2950 5.2950 5.3620 5.3620 5.9771 5.9771 6.1033 6.1033 6.2732 6.2732 6.4313 6.4313 6.6540 6.6540 6.7627 6.7627 6.9405 6.9405 7.0520 7.0520 7.1048 7.1048 7.4137 7.4137 7.6340 7.6340 7.8466 7.8466 8.9106 8.9106 9.2470 9.2470 11.1254 11.1254 12.2908 12.2908 12.6958 12.6958 14.8621 14.8621 14.9252 14.9252 15.6030 15.6030 k = 0.0000 0.2344-0.0000 ( 3920 PWs) bands (ev): -6.0958 -6.0958 -4.6779 -4.6779 1.1090 1.1090 1.2251 1.2251 1.6095 1.6095 3.6773 3.6773 3.9819 3.9819 4.2261 4.2261 4.5135 4.5135 4.5405 4.5405 5.1150 5.1150 5.2195 5.2195 5.2833 5.2833 5.3605 5.3605 5.9849 5.9849 6.1030 6.1030 6.2621 6.2621 6.4394 6.4394 6.6457 6.6457 6.7610 6.7610 6.9298 6.9298 7.0536 7.0536 7.1679 7.1679 7.4911 7.4911 7.6203 7.6203 7.7546 7.7546 8.8929 8.8929 9.2297 9.2297 11.2148 11.2148 12.4679 12.4679 12.7549 12.7549 14.7774 14.7774 14.8292 14.8292 15.4829 15.4829 k = 0.0000 0.2500-0.0000 ( 3932 PWs) bands (ev): -6.0695 -6.0695 -4.7196 -4.7196 1.1306 1.1306 1.2507 1.2507 1.6645 1.6645 3.6307 3.6307 3.9223 3.9223 4.1684 4.1684 4.5258 4.5258 4.5490 4.5490 5.1301 5.1301 5.2157 5.2157 5.2725 5.2725 5.3613 5.3613 5.9911 5.9911 6.0968 6.0968 6.2543 6.2543 6.4466 6.4466 6.6353 6.6353 6.7587 6.7587 6.9191 6.9191 7.0551 7.0551 7.2274 7.2274 7.5553 7.5553 7.6201 7.6201 7.6723 7.6723 8.8743 8.8743 9.2116 9.2116 11.3081 11.3081 12.6462 12.6462 12.8174 12.8174 14.6960 14.6960 14.7365 14.7365 15.3598 15.3598 k = 0.0000 0.2656-0.0000 ( 3928 PWs) bands (ev): -6.0417 -6.0417 -4.7626 -4.7626 1.1530 1.1530 1.2758 1.2758 1.7230 1.7230 3.5847 3.5847 3.8610 3.8610 4.1053 4.1053 4.5387 4.5387 4.5627 4.5627 5.1458 5.1458 5.2139 5.2139 5.2629 5.2629 5.3638 5.3638 5.9958 5.9958 6.0847 6.0847 6.2502 6.2502 6.4531 6.4531 6.6231 6.6231 6.7558 6.7558 6.9086 6.9086 7.0563 7.0563 7.2757 7.2757 7.5655 7.5655 7.6074 7.6074 7.6735 7.6735 8.8549 8.8549 9.1927 9.1927 11.4051 11.4051 12.8250 12.8250 12.8830 12.8830 14.6180 14.6180 14.6475 14.6475 15.2345 15.2345 k = 0.0000 0.2812-0.0000 ( 3908 PWs) bands (ev): -6.0124 -6.0124 -4.8068 -4.8068 1.1761 1.1761 1.3002 1.3002 1.7846 1.7846 3.5396 3.5396 3.7987 3.7987 4.0390 4.0390 4.5522 4.5522 4.5794 4.5794 5.1613 5.1613 5.2145 5.2145 5.2545 5.2545 5.3678 5.3678 5.9989 5.9989 6.0673 6.0673 6.2493 6.2493 6.4592 6.4592 6.6093 6.6093 6.7522 6.7522 6.8985 6.8985 7.0567 7.0567 7.2982 7.2982 7.5520 7.5520 7.5748 7.5748 7.7499 7.7499 8.8347 8.8347 9.1729 9.1729 11.5055 11.5055 12.9516 12.9516 13.0035 13.0035 14.5439 14.5439 14.5625 14.5625 15.1080 15.1080 k = 0.0000 0.2969-0.0000 ( 3924 PWs) bands (ev): -5.9816 -5.9816 -4.8520 -4.8520 1.1998 1.1998 1.3237 1.3237 1.8490 1.8490 3.4960 3.4960 3.7357 3.7357 3.9707 3.9707 4.5661 4.5661 4.5976 4.5976 5.1749 5.1749 5.2190 5.2190 5.2473 5.2473 5.3732 5.3732 6.0005 6.0005 6.0462 6.0462 6.2508 6.2508 6.4650 6.4650 6.5939 6.5939 6.7477 6.7477 6.8887 6.8887 7.0550 7.0550 7.2846 7.2846 7.5348 7.5348 7.5863 7.5863 7.8285 7.8285 8.8136 8.8136 9.1522 9.1522 11.6090 11.6090 13.0230 13.0230 13.1804 13.1804 14.4743 14.4743 14.4816 14.4816 14.9813 14.9813 k = 0.0000 0.3125-0.0000 ( 3924 PWs) bands (ev): -5.9494 -5.9494 -4.8981 -4.8981 1.2238 1.2238 1.3463 1.3463 1.9161 1.9161 3.4545 3.4545 3.6722 3.6722 3.9014 3.9014 4.5804 4.5804 4.6164 4.6164 5.1844 5.1844 5.2292 5.2292 5.2413 5.2413 5.3800 5.3800 6.0004 6.0004 6.0224 6.0224 6.2539 6.2539 6.4706 6.4706 6.5768 6.5768 6.7421 6.7421 6.8795 6.8795 7.0488 7.0488 7.2500 7.2500 7.5165 7.5165 7.6296 7.6296 7.9065 7.9065 8.7917 8.7917 9.1305 9.1305 11.7156 11.7156 13.0970 13.0970 13.3535 13.3535 14.4054 14.4054 14.4097 14.4097 14.8560 14.8560 k = 0.0000 0.3281-0.0000 ( 3924 PWs) bands (ev): -5.9158 -5.9158 -4.9450 -4.9450 1.2481 1.2481 1.3677 1.3677 1.9854 1.9854 3.4155 3.4155 3.6084 3.6084 3.8317 3.8317 4.5949 4.5949 4.6351 4.6351 5.1898 5.1898 5.2363 5.2363 5.2451 5.2451 5.3881 5.3881 5.9970 5.9970 5.9985 5.9985 6.2578 6.2578 6.4763 6.4763 6.5581 6.5581 6.7354 6.7354 6.8707 6.8707 7.0346 7.0346 7.2158 7.2158 7.4976 7.4976 7.6869 7.6869 7.9827 7.9827 8.7691 8.7691 9.1076 9.1076 11.8250 11.8250 13.1734 13.1734 13.5191 13.5191 14.3340 14.3340 14.3509 14.3509 14.7350 14.7350 k = 0.0000 0.3438-0.0000 ( 3940 PWs) bands (ev): -5.8808 -5.8808 -4.9923 -4.9923 1.2723 1.2723 1.3877 1.3877 2.0568 2.0568 3.3794 3.3794 3.5444 3.5444 3.7624 3.7624 4.6095 4.6095 4.6531 4.6531 5.1929 5.1929 5.2321 5.2321 5.2645 5.2645 5.3977 5.3977 5.9708 5.9708 5.9946 5.9946 6.2623 6.2623 6.4823 6.4823 6.5378 6.5378 6.7271 6.7271 6.8626 6.8626 7.0103 7.0103 7.1932 7.1932 7.4783 7.4783 7.7495 7.7495 8.0565 8.0565 8.7460 8.7460 9.0835 9.0835 11.9369 11.9369 13.2519 13.2519 13.6705 13.6705 14.2679 14.2679 14.2977 14.2977 14.6246 14.6246 k = 0.0000 0.3594-0.0000 ( 3932 PWs) bands (ev): -5.8446 -5.8446 -5.0401 -5.0401 1.2963 1.2963 1.4060 1.4060 2.1300 2.1300 3.3468 3.3468 3.4801 3.4801 3.6943 3.6943 4.6240 4.6240 4.6700 4.6700 5.1950 5.1950 5.2288 5.2288 5.2860 5.2860 5.4086 5.4086 5.9445 5.9445 5.9884 5.9884 6.2671 6.2671 6.4886 6.4886 6.5159 6.5159 6.7172 6.7172 6.8551 6.8551 6.9787 6.9787 7.1837 7.1837 7.4588 7.4588 7.8138 7.8138 8.1272 8.1272 8.7227 8.7227 9.0582 9.0582 12.0514 12.0514 13.3322 13.3322 13.7953 13.7953 14.2075 14.2075 14.2452 14.2452 14.5408 14.5408 k = 0.0000 0.3750-0.0000 ( 3932 PWs) bands (ev): -5.8071 -5.8071 -5.0882 -5.0882 1.3199 1.3199 1.4224 1.4224 2.2048 2.2048 3.3181 3.3181 3.4149 3.4149 3.6282 3.6282 4.6383 4.6383 4.6852 4.6852 5.1969 5.1969 5.2260 5.2260 5.3086 5.3086 5.4208 5.4208 5.9188 5.9188 5.9797 5.9797 6.2722 6.2722 6.4928 6.4928 6.4953 6.4953 6.7053 6.7053 6.8484 6.8484 6.9455 6.9455 7.1835 7.1835 7.4392 7.4392 7.8779 7.8779 8.1937 8.1937 8.6996 8.6996 9.0314 9.0314 12.1681 12.1681 13.4140 13.4140 13.8759 13.8759 14.1534 14.1534 14.1788 14.1788 14.5117 14.5117 k = 0.0000 0.3906-0.0000 ( 3940 PWs) bands (ev): -5.7683 -5.7683 -5.1364 -5.1364 1.3427 1.3427 1.4366 1.4366 2.2809 2.2809 3.2939 3.2939 3.3487 3.3487 3.5654 3.5654 4.6523 4.6523 4.6984 4.6984 5.1986 5.1986 5.2236 5.2236 5.3318 5.3318 5.4340 5.4340 5.8944 5.8944 5.9684 5.9684 6.2775 6.2775 6.4688 6.4688 6.5027 6.5027 6.6915 6.6915 6.8424 6.8424 6.9152 6.9152 7.1890 7.1890 7.4196 7.4196 7.9408 7.9408 8.2547 8.2547 8.6778 8.6778 9.0032 9.0032 12.2870 12.2870 13.4966 13.4966 13.9027 13.9027 14.0920 14.0920 14.1062 14.1062 14.5434 14.5434 k = 0.0000 0.4062-0.0000 ( 3932 PWs) bands (ev): -5.7285 -5.7285 -5.1846 -5.1846 1.3645 1.3645 1.4484 1.4484 2.3581 2.3581 3.2744 3.2744 3.2807 3.2807 3.5067 3.5067 4.6656 4.6656 4.7094 4.7094 5.2003 5.2003 5.2215 5.2215 5.3552 5.3552 5.4475 5.4475 5.8721 5.8721 5.9542 5.9542 6.2831 6.2831 6.4448 6.4448 6.5107 6.5107 6.6759 6.6759 6.8372 6.8372 6.8899 6.8899 7.1980 7.1980 7.3999 7.3999 8.0020 8.0020 8.3080 8.3080 8.6592 8.6592 8.9733 8.9733 12.4078 12.4078 13.5790 13.5790 13.8752 13.8752 14.0083 14.0083 14.0669 14.0669 14.5856 14.5856 k = 0.0000 0.4219-0.0000 ( 3924 PWs) bands (ev): -5.6875 -5.6875 -5.2328 -5.2328 1.3850 1.3850 1.4575 1.4575 2.4363 2.4363 3.2107 3.2107 3.2602 3.2602 3.4532 3.4532 4.6783 4.6783 4.7179 4.7179 5.2020 5.2020 5.2197 5.2197 5.3785 5.3785 5.4604 5.4604 5.8528 5.8528 5.9375 5.9375 6.2891 6.2891 6.4213 6.4213 6.5195 6.5195 6.6591 6.6591 6.8329 6.8329 6.8700 6.8700 7.2094 7.2094 7.3803 7.3803 8.0610 8.0610 8.3500 8.3500 8.6471 8.6471 8.9416 8.9416 12.5305 12.5305 13.6596 13.6596 13.7906 13.7906 13.9573 13.9573 14.0373 14.0373 14.5783 14.5783 k = 0.0000 0.4375-0.0000 ( 3924 PWs) bands (ev): -5.6455 -5.6455 -5.2807 -5.2807 1.4038 1.4038 1.4636 1.4636 2.5151 2.5151 3.1386 3.1386 3.2515 3.2515 3.4054 3.4054 4.6900 4.6900 4.7239 4.7239 5.2038 5.2038 5.2179 5.2179 5.4012 5.4012 5.4716 5.4716 5.8380 5.8380 5.9184 5.9184 6.2957 6.2957 6.3993 6.3993 6.5292 6.5292 6.6418 6.6418 6.8296 6.8296 6.8549 6.8549 7.2226 7.2226 7.3609 7.3609 8.1173 8.1173 8.3755 8.3755 8.6463 8.6463 8.9083 8.9083 12.6548 12.6548 13.6756 13.6756 13.7344 13.7344 13.9278 13.9278 14.0212 14.0212 14.5239 14.5239 k = 0.0000 0.4531-0.0000 ( 3924 PWs) bands (ev): -5.6025 -5.6025 -5.3284 -5.3284 1.4208 1.4208 1.4667 1.4667 2.5944 2.5944 3.0643 3.0643 3.2487 3.2487 3.3638 3.3638 4.7005 4.7005 4.7273 4.7273 5.2055 5.2055 5.2162 5.2162 5.4228 5.4228 5.4796 5.4796 5.8287 5.8287 5.8980 5.8980 6.3031 6.3031 6.3792 6.3792 6.5398 6.5398 6.6247 6.6247 6.8272 6.8272 6.8439 6.8439 7.2372 7.2372 7.3418 7.3418 8.1706 8.1706 8.3811 8.3811 8.6603 8.6603 8.8731 8.8731 12.7806 12.7806 13.5510 13.5510 13.7961 13.7961 13.9060 13.9060 14.0259 14.0259 14.4488 14.4488 k = 0.0000 0.4688-0.0000 ( 3940 PWs) bands (ev): -5.5587 -5.5587 -5.3756 -5.3756 1.4354 1.4354 1.4666 1.4666 2.6739 2.6739 2.9883 2.9883 3.2520 3.2520 3.3286 3.3286 4.7097 4.7097 4.7282 4.7282 5.2073 5.2073 5.2144 5.2144 5.4424 5.4424 5.4828 5.4828 5.8262 5.8262 5.8773 5.8773 6.3115 6.3115 6.3613 6.3613 6.5514 6.5514 6.6081 6.6081 6.8261 6.8261 6.8361 6.8361 7.2528 7.2528 7.3230 7.3230 8.2205 8.2205 8.3684 8.3684 8.6871 8.6871 8.8363 8.8363 12.9076 12.9076 13.4230 13.4230 13.8357 13.8357 13.8892 13.8892 14.0601 14.0601 14.3660 14.3660 k = 0.0000 0.4844-0.0000 ( 3948 PWs) bands (ev): -5.5140 -5.5140 -5.4224 -5.4224 1.4476 1.4476 1.4633 1.4633 2.7534 2.7534 2.9109 2.9109 3.2615 3.2615 3.2998 3.2998 4.7173 4.7173 4.7267 4.7267 5.2091 5.2091 5.2127 5.2127 5.4593 5.4593 5.4804 5.4804 5.8307 5.8307 5.8580 5.8580 6.3212 6.3212 6.3458 6.3458 6.5640 6.5640 6.5924 6.5924 6.8261 6.8261 6.8308 6.8308 7.2694 7.2694 7.3045 7.3045 8.2665 8.2665 8.3424 8.3424 8.7216 8.7216 8.7983 8.7983 13.0357 13.0357 13.2938 13.2938 13.8553 13.8553 13.8763 13.8763 14.1215 14.1215 14.2812 14.2812 k = 0.0000 0.5000-0.0000 ( 3948 PWs) bands (ev): -5.4685 -5.4685 -5.4685 -5.4685 1.4569 1.4569 1.4569 1.4569 2.8325 2.8325 2.8325 2.8325 3.2774 3.2774 3.2774 3.2774 4.7230 4.7230 4.7230 4.7230 5.2109 5.2109 5.2109 5.2109 5.4723 5.4723 5.4723 5.4723 5.8418 5.8418 5.8418 5.8418 6.3325 6.3325 6.3325 6.3325 6.5776 6.5776 6.5776 6.5776 6.8276 6.8276 6.8276 6.8276 7.2866 7.2866 7.2866 7.2866 8.3076 8.3076 8.3076 8.3076 8.7596 8.7596 8.7596 8.7596 13.1646 13.1646 13.1646 13.1646 13.8662 13.8662 13.8662 13.8662 14.1981 14.1981 14.1981 14.1981 k = 0.0000 0.5000-0.0000 ( 3948 PWs) bands (ev): -5.4685 -5.4685 -5.4685 -5.4685 1.4569 1.4569 1.4569 1.4569 2.8325 2.8325 2.8325 2.8325 3.2774 3.2774 3.2774 3.2774 4.7230 4.7230 4.7230 4.7230 5.2109 5.2109 5.2109 5.2109 5.4723 5.4723 5.4723 5.4723 5.8418 5.8418 5.8418 5.8418 6.3325 6.3325 6.3325 6.3325 6.5776 6.5776 6.5776 6.5776 6.8276 6.8276 6.8276 6.8276 7.2866 7.2866 7.2866 7.2866 8.3076 8.3076 8.3076 8.3076 8.7596 8.7596 8.7596 8.7596 13.1646 13.1646 13.1646 13.1646 13.8662 13.8662 13.8662 13.8662 14.1981 14.1981 14.1981 14.1981 k = 0.0156 0.5000-0.0000 ( 3948 PWs) bands (ev): -5.4685 -5.4685 -5.4684 -5.4684 1.4486 1.4486 1.4642 1.4642 2.8173 2.8173 2.8482 2.8482 3.2763 3.2763 3.2797 3.2797 4.7198 4.7198 4.7265 4.7265 5.2026 5.2026 5.2182 5.2182 5.4719 5.4719 5.4732 5.4732 5.8351 5.8351 5.8472 5.8472 6.3307 6.3307 6.3348 6.3348 6.5643 6.5643 6.5931 6.5931 6.8264 6.8264 6.8295 6.8295 7.2856 7.2856 7.2878 7.2878 8.2999 8.2999 8.3139 8.3139 8.7521 8.7521 8.7651 8.7651 13.1523 13.1523 13.1730 13.1730 13.8417 13.8417 13.8871 13.8871 14.1923 14.1923 14.2026 14.2026 k = 0.0312 0.5000-0.0000 ( 3952 PWs) bands (ev): -5.4683 -5.4683 -5.4681 -5.4681 1.4393 1.4393 1.4703 1.4703 2.8027 2.8027 2.8640 2.8640 3.2762 3.2762 3.2831 3.2831 4.7170 4.7170 4.7301 4.7301 5.1933 5.1933 5.2243 5.2243 5.4721 5.4721 5.4743 5.4743 5.8273 5.8273 5.8512 5.8512 6.3293 6.3293 6.3373 6.3373 6.5534 6.5534 6.6106 6.6106 6.8259 6.8259 6.8321 6.8321 7.2848 7.2848 7.2889 7.2889 8.2910 8.2910 8.3190 8.3190 8.7429 8.7429 8.7687 8.7687 13.1354 13.1354 13.1776 13.1776 13.8176 13.8176 13.9019 13.9019 14.1871 14.1871 14.2034 14.2034 k = 0.0469 0.5000-0.0000 ( 3940 PWs) bands (ev): -5.4680 -5.4680 -5.4676 -5.4676 1.4292 1.4292 1.4751 1.4751 2.7890 2.7890 2.8797 2.8797 3.2771 3.2771 3.2877 3.2877 4.7144 4.7144 4.7340 4.7340 5.1832 5.1832 5.2293 5.2293 5.4730 5.4730 5.4753 5.4753 5.8189 5.8189 5.8536 5.8536 6.3283 6.3283 6.3399 6.3399 6.5450 6.5450 6.6298 6.6298 6.8262 6.8262 6.8354 6.8354 7.2844 7.2844 7.2898 7.2898 8.2809 8.2809 8.3228 8.3228 8.7320 8.7320 8.7702 8.7702 13.1123 13.1123 13.1778 13.1778 13.7978 13.7978 13.9096 13.9096 14.1833 14.1833 14.1988 14.1988 k = 0.0625 0.5000-0.0000 ( 3936 PWs) bands (ev): -5.4675 -5.4675 -5.4670 -5.4670 1.4185 1.4185 1.4785 1.4785 2.7763 2.7763 2.8949 2.8949 3.2791 3.2791 3.2937 3.2937 4.7122 4.7122 4.7380 4.7380 5.1725 5.1725 5.2330 5.2330 5.4748 5.4748 5.4760 5.4760 5.8101 5.8101 5.8545 5.8545 6.3273 6.3273 6.3423 6.3423 6.5394 6.5394 6.6502 6.6502 6.8272 6.8272 6.8395 6.8395 7.2847 7.2847 7.2904 7.2904 8.2697 8.2697 8.3254 8.3254 8.7196 8.7196 8.7698 8.7698 13.0816 13.0816 13.1724 13.1724 13.7858 13.7858 13.9116 13.9116 14.1804 14.1804 14.1877 14.1877 k = 0.0781 0.5000-0.0000 ( 3932 PWs) bands (ev): -5.4669 -5.4669 -5.4663 -5.4663 1.4072 1.4072 1.4806 1.4806 2.7648 2.7648 2.9094 2.9094 3.2820 3.2820 3.3011 3.3011 4.7103 4.7103 4.7422 4.7422 5.1614 5.1614 5.2356 5.2356 5.4764 5.4764 5.4775 5.4775 5.8015 5.8015 5.8540 5.8540 6.3262 6.3262 6.3442 6.3442 6.5365 6.5365 6.6712 6.6712 6.8291 6.8291 6.8444 6.8444 7.2857 7.2857 7.2904 7.2904 8.2577 8.2577 8.3270 8.3270 8.7061 8.7061 8.7674 8.7674 13.0422 13.0422 13.1595 13.1595 13.7838 13.7838 13.9106 13.9106 14.1697 14.1697 14.1772 14.1772 k = 0.0938 0.5000-0.0000 ( 3940 PWs) bands (ev): -5.4662 -5.4662 -5.4654 -5.4654 1.3955 1.3955 1.4811 1.4811 2.7544 2.7544 2.9228 2.9228 3.2859 3.2859 3.3101 3.3101 4.7089 4.7089 4.7464 4.7464 5.1500 5.1500 5.2370 5.2370 5.4761 5.4761 5.4813 5.4813 5.7934 5.7934 5.8522 5.8522 6.3245 6.3245 6.3455 6.3455 6.5366 6.5366 6.6923 6.6923 6.8318 6.8318 6.8503 6.8503 7.2877 7.2877 7.2897 7.2897 8.2449 8.2449 8.3276 8.3276 8.6916 8.6916 8.7631 8.7631 12.9940 12.9940 13.1378 13.1378 13.7928 13.7928 13.9086 13.9086 14.1457 14.1457 14.1735 14.1735 k = 0.1094 0.5000-0.0000 ( 3938 PWs) bands (ev): -5.4653 -5.4653 -5.4644 -5.4644 1.3835 1.3835 1.4803 1.4803 2.7454 2.7454 2.9348 2.9348 3.2909 3.2909 3.3206 3.3206 4.7079 4.7079 4.7507 4.7507 5.1386 5.1386 5.2372 5.2372 5.4753 5.4753 5.4861 5.4861 5.7860 5.7860 5.8493 5.8493 6.3218 6.3218 6.3460 6.3460 6.5397 6.5397 6.7124 6.7124 6.8355 6.8355 6.8576 6.8576 7.2882 7.2882 7.2907 7.2907 8.2318 8.2318 8.3275 8.3275 8.6764 8.6764 8.7572 8.7572 12.9378 12.9378 13.1064 13.1064 13.8115 13.8115 13.9053 13.9053 14.1176 14.1176 14.1717 14.1717 k = 0.1250 0.5000-0.0000 ( 3926 PWs) bands (ev): -5.4643 -5.4643 -5.4633 -5.4633 1.3714 1.3714 1.4779 1.4779 2.7376 2.7376 2.9451 2.9451 3.2968 3.2968 3.3327 3.3327 4.7073 4.7073 4.7550 4.7550 5.1272 5.1272 5.2362 5.2362 5.4740 5.4740 5.4919 5.4919 5.7797 5.7797 5.8454 5.8454 6.3181 6.3181 6.3455 6.3455 6.5455 6.5455 6.7308 6.7308 6.8402 6.8402 6.8663 6.8663 7.2857 7.2857 7.2949 7.2949 8.2186 8.2186 8.3267 8.3267 8.6608 8.6608 8.7497 8.7497 12.8746 12.8746 13.0653 13.0653 13.8361 13.8361 13.8976 13.8976 14.0896 14.0896 14.1763 14.1763 k = 0.1406 0.5000-0.0000 ( 3932 PWs) bands (ev): -5.4632 -5.4632 -5.4621 -5.4621 1.3592 1.3592 1.4742 1.4742 2.7310 2.7310 2.9537 2.9537 3.3037 3.3037 3.3463 3.3463 4.7072 4.7072 4.7592 4.7592 5.1162 5.1162 5.2340 5.2340 5.4724 5.4724 5.4987 5.4987 5.7745 5.7745 5.8409 5.8409 6.3131 6.3131 6.3438 6.3438 6.5540 6.5540 6.7466 6.7466 6.8459 6.8459 6.8766 6.8766 7.2822 7.2822 7.3004 7.3004 8.2056 8.2056 8.3256 8.3256 8.6449 8.6449 8.7408 8.7408 12.8062 12.8062 13.0152 13.0152 13.8575 13.8575 13.8815 13.8815 14.0707 14.0707 14.1928 14.1928 k = 0.1562 0.5000-0.0000 ( 3930 PWs) bands (ev): -5.4620 -5.4620 -5.4608 -5.4608 1.3472 1.3472 1.4691 1.4691 2.7256 2.7256 2.9602 2.9602 3.3117 3.3117 3.3613 3.3613 4.7077 4.7077 4.7634 4.7634 5.1057 5.1057 5.2308 5.2308 5.4706 5.4706 5.5065 5.5065 5.7706 5.7706 5.8357 5.8357 6.3068 6.3068 6.3410 6.3410 6.5646 6.5646 6.7594 6.7594 6.8527 6.8527 6.8883 6.8883 7.2775 7.2775 7.3072 7.3072 8.1933 8.1933 8.3242 8.3242 8.6292 8.6292 8.7307 8.7307 12.7338 12.7338 12.9575 12.9575 13.8548 13.8548 13.8608 13.8608 14.0761 14.0761 14.2241 14.2241 k = 0.1719 0.5000-0.0000 ( 3934 PWs) bands (ev): -5.4606 -5.4606 -5.4595 -5.4595 1.3353 1.3353 1.4628 1.4628 2.7214 2.7214 2.9649 2.9649 3.3207 3.3207 3.3775 3.3775 4.7086 4.7086 4.7675 4.7675 5.0958 5.0958 5.2266 5.2266 5.4689 5.4689 5.5152 5.5152 5.7678 5.7678 5.8302 5.8302 6.2993 6.2993 6.3370 6.3370 6.5769 6.5769 6.7689 6.7689 6.8607 6.8607 6.9010 6.9010 7.2717 7.2717 7.3152 7.3152 8.1822 8.1822 8.3228 8.3228 8.6138 8.6138 8.7196 8.7196 12.6587 12.6587 12.8935 12.8935 13.8185 13.8185 13.8383 13.8383 14.1133 14.1133 14.2695 14.2695 k = 0.1875 0.5000-0.0000 ( 3934 PWs) bands (ev): -5.4592 -5.4592 -5.4580 -5.4580 1.3238 1.3238 1.4553 1.4553 2.7182 2.7182 2.9676 2.9676 3.3307 3.3307 3.3947 3.3947 4.7101 4.7101 4.7714 4.7714 5.0865 5.0865 5.2213 5.2213 5.4676 5.4676 5.5248 5.5248 5.7662 5.7662 5.8244 5.8244 6.2907 6.2907 6.3317 6.3317 6.5904 6.5904 6.7756 6.7756 6.8698 6.8698 6.9137 6.9137 7.2646 7.2646 7.3242 7.3242 8.1726 8.1726 8.3216 8.3216 8.5989 8.5989 8.7077 8.7077 12.5822 12.5822 12.8248 12.8248 13.7752 13.7752 13.7986 13.7986 14.1737 14.1737 14.3269 14.3269 k = 0.2031 0.5000-0.0000 ( 3946 PWs) bands (ev): -5.4578 -5.4578 -5.4565 -5.4565 1.3127 1.3127 1.4468 1.4468 2.7161 2.7161 2.9684 2.9684 3.3416 3.3416 3.4126 3.4126 4.7122 4.7122 4.7752 4.7752 5.0780 5.0780 5.2152 5.2152 5.4667 5.4667 5.5352 5.5352 5.7658 5.7658 5.8186 5.8186 6.2810 6.2810 6.3251 6.3251 6.6047 6.6047 6.7798 6.7798 6.8801 6.8801 6.9259 6.9259 7.2564 7.2564 7.3339 7.3339 8.1651 8.1651 8.3207 8.3207 8.5847 8.5847 8.6953 8.6953 12.5050 12.5050 12.7526 12.7526 13.7272 13.7272 13.7508 13.7508 14.2483 14.2483 14.3936 14.3936 k = 0.2188 0.5000-0.0000 ( 3938 PWs) bands (ev): -5.4563 -5.4563 -5.4550 -5.4550 1.3020 1.3020 1.4373 1.4373 2.7149 2.7149 2.9674 2.9674 3.3534 3.3534 3.4309 3.4309 4.7148 4.7148 4.7788 4.7788 5.0704 5.0704 5.2083 5.2083 5.4666 5.4666 5.5463 5.5463 5.7664 5.7664 5.8128 5.8128 6.2703 6.2703 6.3173 6.3173 6.6192 6.6192 6.7819 6.7819 6.8915 6.8915 6.9368 6.9368 7.2472 7.2472 7.3440 7.3440 8.1600 8.1600 8.3202 8.3202 8.5715 8.5715 8.6824 8.6824 12.4281 12.4281 12.6782 12.6782 13.6767 13.6767 13.6993 13.6993 14.3325 14.3325 14.4676 14.4676 k = 0.2344 0.5000-0.0000 ( 3932 PWs) bands (ev): -5.4547 -5.4547 -5.4534 -5.4534 1.2919 1.2919 1.4271 1.4271 2.7145 2.7145 2.9649 2.9649 3.3660 3.3660 3.4493 3.4493 4.7181 4.7181 4.7821 4.7821 5.0636 5.0636 5.2009 5.2009 5.4673 5.4673 5.5580 5.5580 5.7681 5.7681 5.8073 5.8073 6.2588 6.2588 6.3081 6.3081 6.6335 6.6335 6.7825 6.7825 6.9039 6.9039 6.9460 6.9460 7.2370 7.2370 7.3539 7.3539 8.1576 8.1576 8.3204 8.3204 8.5593 8.5593 8.6694 8.6694 12.3521 12.3521 12.6023 12.6023 13.6250 13.6250 13.6465 13.6465 14.4238 14.4238 14.5470 14.5470 k = 0.2500 0.5000-0.0000 ( 3924 PWs) bands (ev): -5.4532 -5.4532 -5.4518 -5.4518 1.2825 1.2825 1.4162 1.4162 2.7149 2.7149 2.9608 2.9608 3.3794 3.3794 3.4676 3.4676 4.7218 4.7218 4.7853 4.7853 5.0577 5.0577 5.1929 5.1929 5.4689 5.4689 5.5700 5.5700 5.7708 5.7708 5.8022 5.8022 6.2466 6.2466 6.2977 6.2977 6.6474 6.6474 6.7817 6.7817 6.9171 6.9171 6.9533 6.9533 7.2261 7.2261 7.3631 7.3631 8.1583 8.1583 8.3211 8.3211 8.5484 8.5484 8.6565 8.6565 12.2776 12.2776 12.5259 12.5259 13.5734 13.5734 13.5937 13.5937 14.5204 14.5204 14.6304 14.6304 k = 0.2656 0.5000-0.0000 ( 3932 PWs) bands (ev): -5.4516 -5.4516 -5.4503 -5.4503 1.2737 1.2737 1.4049 1.4049 2.7161 2.7161 2.9555 2.9555 3.3934 3.3934 3.4853 3.4853 4.7261 4.7261 4.7883 4.7883 5.0527 5.0527 5.1846 5.1846 5.4714 5.4714 5.5823 5.5823 5.7746 5.7746 5.7978 5.7978 6.2336 6.2336 6.2860 6.2860 6.6605 6.6605 6.7798 6.7798 6.9308 6.9308 6.9587 6.9587 7.2149 7.2149 7.3711 7.3711 8.1622 8.1622 8.3225 8.3225 8.5387 8.5387 8.6437 8.6437 12.2053 12.2053 12.4497 12.4497 13.5226 13.5226 13.5419 13.5419 14.6212 14.6212 14.7163 14.7163 k = 0.2812 0.5000-0.0000 ( 3932 PWs) bands (ev): -5.4500 -5.4500 -5.4487 -5.4487 1.2658 1.2658 1.3931 1.3931 2.7179 2.7179 2.9489 2.9489 3.4079 3.4079 3.5023 3.5023 4.7309 4.7309 4.7911 4.7911 5.0486 5.0486 5.1760 5.1760 5.4748 5.4748 5.5944 5.5944 5.7794 5.7794 5.7943 5.7943 6.2201 6.2201 6.2731 6.2731 6.6727 6.6727 6.7770 6.7770 6.9445 6.9445 6.9623 6.9623 7.2039 7.2039 7.3776 7.3776 8.1691 8.1691 8.3245 8.3245 8.5305 8.5305 8.6313 8.6313 12.1356 12.1356 12.3743 12.3743 13.4734 13.4734 13.4917 13.4917 14.7249 14.7249 14.8035 14.8035 k = 0.2969 0.5000-0.0000 ( 3934 PWs) bands (ev): -5.4485 -5.4485 -5.4472 -5.4472 1.2586 1.2586 1.3811 1.3811 2.7204 2.7204 2.9413 2.9413 3.4228 3.4228 3.5184 3.5184 4.7362 4.7362 4.7937 4.7937 5.0453 5.0453 5.1672 5.1672 5.4792 5.4792 5.6060 5.6060 5.7852 5.7852 5.7920 5.7920 6.2059 6.2059 6.2590 6.2590 6.6840 6.6840 6.7736 6.7736 6.9577 6.9577 6.9643 6.9643 7.1935 7.1935 7.3821 7.3821 8.1789 8.1789 8.3270 8.3270 8.5238 8.5238 8.6195 8.6195 12.0690 12.0690 12.3002 12.3002 13.4261 13.4261 13.4435 13.4435 14.8302 14.8302 14.8907 14.8907 k = 0.3125 0.5000-0.0000 ( 3932 PWs) bands (ev): -5.4470 -5.4470 -5.4457 -5.4457 1.2523 1.2523 1.3690 1.3690 2.7235 2.7235 2.9328 2.9328 3.4380 3.4380 3.5333 3.5333 4.7418 4.7418 4.7961 4.7961 5.0428 5.0428 5.1584 5.1584 5.4844 5.4844 5.6166 5.6166 5.7913 5.7913 5.7921 5.7921 6.1913 6.1913 6.2437 6.2437 6.6941 6.6941 6.7698 6.7698 6.9649 6.9649 6.9695 6.9695 7.1847 7.1847 7.3846 7.3846 8.1911 8.1911 8.3298 8.3298 8.5187 8.5187 8.6083 8.6083 12.0060 12.0060 12.2281 12.2281 13.3814 13.3814 13.3977 13.3977 14.9358 14.9358 14.9769 14.9769 k = 0.3281 0.5000-0.0000 ( 3926 PWs) bands (ev): -5.4455 -5.4455 -5.4443 -5.4443 1.2468 1.2468 1.3569 1.3569 2.7272 2.7272 2.9236 2.9236 3.4533 3.4533 3.5469 3.5469 4.7478 4.7478 4.7983 4.7983 5.0411 5.0411 5.1495 5.1495 5.4905 5.4905 5.6256 5.6256 5.7928 5.7928 5.8001 5.8001 6.1762 6.1762 6.2273 6.2273 6.7032 6.7032 6.7656 6.7656 6.9644 6.9644 6.9792 6.9792 7.1782 7.1782 7.3850 7.3850 8.2053 8.2053 8.3329 8.3329 8.5152 8.5152 8.5981 8.5981 11.9471 11.9471 12.1583 12.1583 13.3394 13.3394 13.3547 13.3547 15.0402 15.0402 15.0610 15.0610 k = 0.3438 0.5000-0.0000 ( 3932 PWs) bands (ev): -5.4441 -5.4441 -5.4430 -5.4430 1.2424 1.2424 1.3449 1.3449 2.7315 2.7315 2.9137 2.9137 3.4686 3.4686 3.5590 3.5590 4.7539 4.7539 4.8003 4.8003 5.0401 5.0401 5.1407 5.1407 5.4973 5.4973 5.6326 5.6326 5.7968 5.7968 5.8092 5.8092 6.1608 6.1608 6.2098 6.2098 6.7111 6.7111 6.7614 6.7614 6.9630 6.9630 6.9860 6.9860 7.1750 7.1750 7.3833 7.3833 8.2208 8.2208 8.3360 8.3360 8.5132 8.5132 8.5887 8.5887 11.8927 11.8927 12.0915 12.0915 13.3004 13.3004 13.3146 13.3146 15.1415 15.1415 15.1418 15.1418 k = 0.3594 0.5000-0.0000 ( 3934 PWs) bands (ev): -5.4428 -5.4428 -5.4418 -5.4418 1.2388 1.2388 1.3331 1.3331 2.7364 2.7364 2.9034 2.9034 3.4836 3.4836 3.5695 3.5695 4.7601 4.7601 4.8022 4.8022 5.0398 5.0398 5.1320 5.1320 5.5050 5.5050 5.6371 5.6371 5.8034 5.8034 5.8194 5.8194 6.1450 6.1450 6.1914 6.1914 6.7180 6.7180 6.7573 6.7573 6.9611 6.9611 6.9892 6.9892 7.1756 7.1756 7.3796 7.3796 8.2370 8.2370 8.3389 8.3389 8.5128 8.5128 8.5804 8.5804 11.8433 11.8433 12.0279 12.0279 13.2647 13.2647 13.2778 13.2778 15.2184 15.2184 15.2378 15.2378 k = 0.3750 0.5000-0.0000 ( 3934 PWs) bands (ev): -5.4416 -5.4416 -5.4406 -5.4406 1.2363 1.2363 1.3217 1.3217 2.7419 2.7419 2.8927 2.8927 3.4983 3.4983 3.5784 3.5784 4.7663 4.7663 4.8038 4.8038 5.0401 5.0401 5.1235 5.1235 5.5133 5.5133 5.6390 5.6390 5.8128 5.8128 5.8306 5.8306 6.1289 6.1289 6.1722 6.1722 6.7238 6.7238 6.7534 6.7534 6.9587 6.9587 6.9890 6.9890 7.1803 7.1803 7.3742 7.3742 8.2533 8.2533 8.3416 8.3416 8.5137 8.5137 8.5732 8.5732 11.7992 11.7992 11.9682 11.9682 13.2325 13.2325 13.2443 13.2443 15.2902 15.2902 15.3269 15.3269 k = 0.3906 0.5000-0.0000 ( 3942 PWs) bands (ev): -5.4405 -5.4405 -5.4396 -5.4396 1.2347 1.2347 1.3107 1.3107 2.7480 2.7480 2.8817 2.8817 3.5125 3.5125 3.5855 3.5855 4.7723 4.7723 4.8051 4.8051 5.0411 5.0411 5.1151 5.1151 5.5222 5.5222 5.6384 5.6384 5.8245 5.8245 5.8428 5.8428 6.1128 6.1128 6.1524 6.1524 6.7286 6.7286 6.7499 6.7499 6.9563 6.9563 6.9860 6.9860 7.1884 7.1884 7.3671 7.3671 8.2690 8.2690 8.3438 8.3438 8.5159 8.5159 8.5670 8.5670 11.7609 11.7609 11.9127 11.9127 13.2039 13.2039 13.2144 13.2144 15.3562 15.3562 15.4067 15.4067 k = 0.4062 0.5000-0.0000 ( 3934 PWs) bands (ev): -5.4395 -5.4395 -5.4387 -5.4387 1.2341 1.2341 1.3001 1.3001 2.7546 2.7546 2.8705 2.8705 3.5260 3.5260 3.5908 3.5908 4.7781 4.7781 4.8061 4.8061 5.0428 5.0428 5.1069 5.1069 5.5316 5.5316 5.6358 5.6358 5.8381 5.8381 5.8557 5.8557 6.0966 6.0966 6.1323 6.1323 6.7324 6.7324 6.7468 6.7468 6.9539 6.9539 6.9810 6.9810 7.1992 7.1992 7.3585 7.3585 8.2838 8.2838 8.3454 8.3454 8.5189 8.5189 8.5618 8.5618 11.7286 11.7286 11.8618 11.8618 13.1789 13.1789 13.1881 13.1881 15.4161 15.4161 15.4752 15.4752 k = 0.4219 0.5000-0.0000 ( 3930 PWs) bands (ev): -5.4386 -5.4386 -5.4380 -5.4380 1.2345 1.2345 1.2902 1.2902 2.7618 2.7618 2.8593 2.8593 3.5388 3.5388 3.5943 3.5943 4.7835 4.7835 4.8068 4.8068 5.0450 5.0450 5.0990 5.0990 5.5414 5.5414 5.6313 5.6313 5.8529 5.8529 5.8692 5.8692 6.0808 6.0808 6.1121 6.1121 6.7353 6.7353 6.7444 6.7444 6.9518 6.9518 6.9750 6.9750 7.2119 7.2119 7.3486 7.3486 8.2971 8.2971 8.3464 8.3464 8.5227 8.5227 8.5576 8.5576 11.7027 11.7027 11.8159 11.8159 13.1578 13.1578 13.1656 13.1656 15.4693 15.4693 15.5311 15.5311 k = 0.4375 0.5000-0.0000 ( 3930 PWs) bands (ev): -5.4379 -5.4379 -5.4373 -5.4373 1.2359 1.2359 1.2809 1.2809 2.7696 2.7696 2.8482 2.8482 3.5505 3.5505 3.5960 3.5960 4.7885 4.7885 4.8070 4.8070 5.0479 5.0479 5.0914 5.0914 5.5515 5.5515 5.6253 5.6253 5.8682 5.8682 5.8827 5.8827 6.0657 6.0657 6.0924 6.0924 6.7373 6.7373 6.7425 6.7425 6.9501 6.9501 6.9689 6.9689 7.2258 7.2258 7.3375 7.3375 8.3088 8.3088 8.3467 8.3467 8.5268 8.5268 8.5540 8.5540 11.6835 11.6835 11.7756 11.7756 13.1406 13.1406 13.1469 13.1469 15.5155 15.5155 15.5738 15.5738 k = 0.4531 0.5000-0.0000 ( 3930 PWs) bands (ev): -5.4373 -5.4373 -5.4369 -5.4369 1.2383 1.2383 1.2723 1.2723 2.7779 2.7779 2.8372 2.8372 3.5612 3.5612 3.5959 3.5959 4.7930 4.7930 4.8068 4.8068 5.0514 5.0514 5.0843 5.0843 5.5617 5.5617 5.6182 5.6182 5.8832 5.8832 5.8955 5.8955 6.0521 6.0521 6.0737 6.0737 6.7386 6.7386 6.7412 6.7412 6.9491 6.9491 6.9631 6.9631 7.2404 7.2404 7.3255 7.3255 8.3187 8.3187 8.3461 8.3461 8.5310 8.5310 8.5509 8.5509 11.6710 11.6710 11.7410 11.7410 13.1274 13.1274 13.1321 13.1321 15.5543 15.5543 15.6035 15.6035 k = 0.4688 0.5000-0.0000 ( 3924 PWs) bands (ev): -5.4368 -5.4368 -5.4365 -5.4365 1.2417 1.2417 1.2645 1.2645 2.7867 2.7867 2.8264 2.8264 3.5706 3.5706 3.5940 3.5940 4.7969 4.7969 4.8061 4.8061 5.0555 5.0555 5.0775 5.0775 5.5720 5.5720 5.6101 5.6101 5.8968 5.8968 5.9063 5.9063 6.0413 6.0413 6.0570 6.0570 6.7394 6.7394 6.7405 6.7405 6.9489 6.9489 6.9581 6.9581 7.2552 7.2552 7.3126 7.3126 8.3269 8.3269 8.3447 8.3447 8.5350 8.5350 8.5481 8.5481 11.6655 11.6655 11.7126 11.7126 13.1181 13.1181 13.1213 13.1213 15.5854 15.5854 15.6209 15.6209 k = 0.4844 0.5000-0.0000 ( 3932 PWs) bands (ev): -5.4365 -5.4365 -5.4364 -5.4364 1.2461 1.2461 1.2575 1.2575 2.7960 2.7960 2.8159 2.8159 3.5787 3.5787 3.5905 3.5905 4.8001 4.8001 4.8047 4.8047 5.0601 5.0601 5.0712 5.0712 5.5821 5.5821 5.6013 5.6013 5.9076 5.9076 5.9129 5.9129 6.0353 6.0353 6.0438 6.0438 6.7397 6.7397 6.7401 6.7401 6.9496 6.9496 6.9542 6.9542 7.2701 7.2701 7.2989 7.2989 8.3335 8.3335 8.3422 8.3422 8.5388 8.5388 8.5452 8.5452 11.6670 11.6670 11.6907 11.6907 13.1128 13.1128 13.1144 13.1144 15.6082 15.6082 15.6268 15.6268 k = 0.5000 0.5000-0.0000 ( 3932 PWs) bands (ev): -5.4364 -5.4364 -5.4364 -5.4364 1.2513 1.2513 1.2513 1.2513 2.8057 2.8057 2.8057 2.8057 3.5854 3.5854 3.5854 3.5854 4.8027 4.8027 4.8027 4.8027 5.0654 5.0654 5.0654 5.0654 5.5919 5.5919 5.5919 5.5919 5.9134 5.9134 5.9134 5.9134 6.0360 6.0360 6.0360 6.0360 6.7399 6.7399 6.7399 6.7399 6.9513 6.9513 6.9513 6.9513 7.2847 7.2847 7.2847 7.2847 8.3385 8.3385 8.3385 8.3385 8.5422 8.5422 8.5422 8.5422 11.6754 11.6754 11.6754 11.6754 13.1116 13.1116 13.1116 13.1116 15.6223 15.6223 15.6223 15.6223 k = 0.5000 0.5000-0.0000 ( 3932 PWs) bands (ev): -5.4364 -5.4364 -5.4364 -5.4364 1.2513 1.2513 1.2513 1.2513 2.8057 2.8057 2.8057 2.8057 3.5854 3.5854 3.5854 3.5854 4.8027 4.8027 4.8027 4.8027 5.0654 5.0654 5.0654 5.0654 5.5919 5.5919 5.5919 5.5919 5.9134 5.9134 5.9134 5.9134 6.0360 6.0360 6.0360 6.0360 6.7399 6.7399 6.7399 6.7399 6.9513 6.9513 6.9513 6.9513 7.2847 7.2847 7.2847 7.2847 8.3385 8.3385 8.3385 8.3385 8.5422 8.5422 8.5422 8.5422 11.6754 11.6754 11.6754 11.6754 13.1116 13.1116 13.1116 13.1116 15.6223 15.6223 15.6223 15.6223 k = 0.4889 0.4889-0.0000 ( 3928 PWs) bands (ev): -5.4376 -5.4376 -5.4353 -5.4353 1.2460 1.2460 1.2575 1.2575 2.7959 2.7959 2.8160 2.8160 3.5785 3.5785 3.5908 3.5908 4.8000 4.8000 4.8048 4.8048 5.0601 5.0601 5.0712 5.0712 5.5820 5.5820 5.6014 5.6014 5.9072 5.9072 5.9132 5.9132 6.0352 6.0352 6.0439 6.0439 6.7398 6.7398 6.7400 6.7400 6.9496 6.9496 6.9542 6.9542 7.2700 7.2700 7.2990 7.2990 8.3334 8.3334 8.3422 8.3422 8.5387 8.5387 8.5453 8.5453 11.6669 11.6669 11.6908 11.6908 13.1125 13.1125 13.1148 13.1148 15.6080 15.6080 15.6270 15.6270 k = 0.4778 0.4778-0.0000 ( 3928 PWs) bands (ev): -5.4413 -5.4413 -5.4321 -5.4321 1.2413 1.2413 1.2649 1.2649 2.7864 2.7864 2.8267 2.8267 3.5687 3.5687 3.5959 3.5959 4.7962 4.7962 4.8067 4.8067 5.0554 5.0554 5.0776 5.0776 5.5715 5.5715 5.6107 5.6107 5.8946 5.8946 5.9083 5.9083 6.0410 6.0410 6.0575 6.0575 6.7397 6.7397 6.7402 6.7402 6.9490 6.9490 6.9581 6.9581 7.2550 7.2550 7.3128 7.3128 8.3268 8.3268 8.3447 8.3447 8.5347 8.5347 8.5483 8.5483 11.6655 11.6655 11.7130 11.7130 13.1162 13.1162 13.1233 13.1233 15.5840 15.5840 15.6223 15.6223 k = 0.4667 0.4667-0.0000 ( 3930 PWs) bands (ev): -5.4475 -5.4475 -5.4267 -5.4267 1.2369 1.2369 1.2736 1.2736 2.7771 2.7771 2.8381 2.8381 3.5554 3.5554 3.6017 3.6017 4.7910 4.7910 4.8086 4.8086 5.0512 5.0512 5.0844 5.0844 5.5603 5.5603 5.6198 5.6198 5.8775 5.8775 5.9010 5.9010 6.0514 6.0514 6.0746 6.0746 6.7397 6.7397 6.7404 6.7404 6.9495 6.9495 6.9629 6.9629 7.2398 7.2398 7.3261 7.3261 8.3183 8.3183 8.3461 8.3461 8.5301 8.5301 8.5515 8.5515 11.6711 11.6711 11.7418 11.7418 13.1222 13.1222 13.1374 13.1374 15.5507 15.5507 15.6086 15.6086 k = 0.4556 0.4556-0.0000 ( 3936 PWs) bands (ev): -5.4560 -5.4560 -5.4192 -5.4192 1.2327 1.2327 1.2837 1.2837 2.7681 2.7681 2.8501 2.8501 3.5383 3.5383 3.6086 3.6086 4.7843 4.7843 4.8107 4.8107 5.0475 5.0475 5.0917 5.0917 5.5483 5.5483 5.6290 5.6290 5.8577 5.8577 5.8928 5.8928 6.0647 6.0647 6.0938 6.0938 6.7397 6.7397 6.7408 6.7408 6.9510 6.9510 6.9685 6.9685 7.2247 7.2247 7.3388 7.3388 8.3076 8.3076 8.3463 8.3463 8.5248 8.5248 8.5552 8.5552 11.6838 11.6838 11.7770 11.7770 13.1307 13.1307 13.1568 13.1568 15.5085 15.5085 15.5862 15.5862 k = 0.4444 0.4444-0.0000 ( 3950 PWs) bands (ev): -5.4668 -5.4668 -5.4095 -5.4095 1.2285 1.2285 1.2951 1.2951 2.7592 2.7592 2.8628 2.8628 3.5175 3.5175 3.6171 3.6171 4.7762 4.7762 4.8129 4.8129 5.0442 5.0442 5.0993 5.0993 5.5355 5.5355 5.6382 5.6382 5.8364 5.8364 5.8847 5.8847 6.0799 6.0799 6.1139 6.1139 6.7398 6.7398 6.7414 6.7414 6.9533 6.9533 6.9748 6.9748 7.2099 7.2099 7.3510 7.3510 8.2946 8.2946 8.3452 8.3452 8.5190 8.5190 8.5596 8.5596 11.7034 11.7034 11.8184 11.8184 13.1413 13.1413 13.1814 13.1814 15.4584 15.4584 15.5556 15.5556 k = 0.4333 0.4333-0.0000 ( 3934 PWs) bands (ev): -5.4799 -5.4799 -5.3978 -5.3978 1.2240 1.2240 1.3077 1.3077 2.7506 2.7506 2.8760 2.8760 3.4935 3.4935 3.6270 3.6270 4.7666 4.7666 4.8151 4.8151 5.0415 5.0415 5.1072 5.1072 5.5219 5.5219 5.6474 5.6474 5.8145 5.8145 5.8776 5.8776 6.0962 6.0962 6.1344 6.1344 6.7400 6.7400 6.7424 6.7424 6.9561 6.9561 6.9817 6.9817 7.1956 7.1956 7.3628 7.3628 8.2790 8.2790 8.3425 8.3425 8.5129 8.5129 8.5650 8.5650 11.7298 11.7298 11.8656 11.8656 13.1540 13.1540 13.2108 13.2108 15.4013 15.4013 15.5172 15.5172 k = 0.4222 0.4222-0.0000 ( 3934 PWs) bands (ev): -5.4951 -5.4951 -5.3840 -5.3840 1.2193 1.2193 1.3212 1.3212 2.7423 2.7423 2.8895 2.8895 3.4669 3.4669 3.6386 3.6386 4.7559 4.7559 4.8170 4.8170 5.0391 5.0391 5.1151 5.1151 5.5075 5.5075 5.6562 5.6562 5.7929 5.7929 5.8719 5.8719 6.1132 6.1132 6.1549 6.1549 6.7403 6.7403 6.7438 6.7438 6.9590 6.9590 6.9890 6.9890 7.1820 7.1820 7.3744 7.3744 8.2605 8.2605 8.3378 8.3378 8.5067 8.5067 8.5718 8.5718 11.7629 11.7629 11.9183 11.9183 13.1686 13.1686 13.2446 13.2446 15.3385 15.3385 15.4715 15.4715 k = 0.4111 0.4111-0.0000 ( 3928 PWs) bands (ev): -5.5123 -5.5123 -5.3682 -5.3682 1.2142 1.2142 1.3353 1.3353 2.7344 2.7344 2.9029 2.9029 3.4387 3.4387 3.6519 3.6519 4.7441 4.7441 4.8184 4.8184 5.0373 5.0373 5.1231 5.1231 5.4923 5.4923 5.6638 5.6638 5.7728 5.7728 5.8678 5.8678 6.1306 6.1306 6.1751 6.1751 6.7406 6.7406 6.7457 6.7457 6.9616 6.9616 6.9969 6.9969 7.1694 7.1694 7.3859 7.3859 8.2390 8.2390 8.3307 8.3307 8.5007 8.5007 8.5803 8.5803 11.8023 11.8023 11.9760 11.9760 13.1847 13.1847 13.2824 13.2824 15.2711 15.2711 15.4189 15.4189 k = 0.4000 0.4000-0.0000 ( 3942 PWs) bands (ev): -5.5314 -5.5314 -5.3504 -5.3504 1.2088 1.2088 1.3496 1.3496 2.7267 2.7267 2.9157 2.9157 3.4105 3.4105 3.6667 3.6667 4.7314 4.7314 4.8190 4.8190 5.0360 5.0360 5.1310 5.1310 5.4765 5.4765 5.6681 5.6681 5.7565 5.7565 5.8658 5.8658 6.1482 6.1482 6.1949 6.1949 6.7410 6.7410 6.7480 6.7480 6.9637 6.9637 7.0053 7.0053 7.1580 7.1580 7.3976 7.3976 8.2143 8.2143 8.3206 8.3206 8.4953 8.4953 8.5908 8.5908 11.8477 11.8477 12.0382 12.0382 13.2020 13.2020 13.3233 13.3233 15.2003 15.2003 15.3603 15.3603 k = 0.3889 0.3889-0.0000 ( 3926 PWs) bands (ev): -5.5523 -5.5523 -5.3306 -5.3306 1.2029 1.2029 1.3636 1.3636 2.7191 2.7191 2.9270 2.9270 3.3839 3.3839 3.6832 3.6832 4.7179 4.7179 4.8185 4.8185 5.0353 5.0353 5.1386 5.1386 5.4601 5.4601 5.6656 5.6656 5.7476 5.7476 5.8660 5.8660 6.1659 6.1659 6.2143 6.2143 6.7415 6.7415 6.7508 6.7508 6.9647 6.9647 7.0141 7.0141 7.1481 7.1481 7.4095 7.4095 8.1864 8.1864 8.3073 8.3073 8.4907 8.4907 8.6033 8.6033 11.8986 11.8986 12.1043 12.1043 13.2201 13.2201 13.3668 13.3668 15.1271 15.1271 15.2965 15.2965 k = 0.3778 0.3778-0.0000 ( 3926 PWs) bands (ev): -5.5748 -5.5748 -5.3090 -5.3090 1.1967 1.1967 1.3768 1.3768 2.7108 2.7108 2.9361 2.9361 3.3612 3.3612 3.7013 3.7013 4.7039 4.7039 4.8166 4.8166 5.0353 5.0353 5.1460 5.1460 5.4432 5.4432 5.6545 5.6545 5.7478 5.7478 5.8687 5.8687 6.1835 6.1835 6.2330 6.2330 6.7421 6.7421 6.7539 6.7539 6.9646 6.9646 7.0234 7.0234 7.1398 7.1398 7.4221 7.4221 8.1553 8.1553 8.2902 8.2902 8.4872 8.4872 8.6179 8.6179 11.9545 11.9545 12.1737 12.1737 13.2384 13.2384 13.4118 13.4118 15.0524 15.0524 15.2289 15.2289 k = 0.3667 0.3667-0.0000 ( 3928 PWs) bands (ev): -5.5987 -5.5987 -5.2856 -5.2856 1.1900 1.1900 1.3887 1.3887 2.7007 2.7007 2.9424 2.9424 3.3450 3.3450 3.7210 3.7210 4.6894 4.6894 4.8131 4.8131 5.0360 5.0360 5.1530 5.1530 5.4258 5.4258 5.6375 5.6375 5.7545 5.7545 5.8742 5.8742 6.2010 6.2010 6.2511 6.2511 6.7428 6.7428 6.7573 6.7573 6.9633 6.9633 7.0329 7.0329 7.1335 7.1335 7.4354 7.4354 8.1210 8.1210 8.2691 8.2691 8.4852 8.4852 8.6347 8.6347 12.0145 12.0145 12.2454 12.2454 13.2559 13.2559 13.4571 13.4571 14.9767 14.9767 15.1594 15.1594 k = 0.3556 0.3556-0.0000 ( 3924 PWs) bands (ev): -5.6240 -5.6240 -5.2603 -5.2603 1.1830 1.1830 1.3989 1.3989 2.6872 2.6872 2.9463 2.9463 3.3375 3.3375 3.7421 3.7421 4.6746 4.6746 4.8079 4.8079 5.0374 5.0374 5.1595 5.1595 5.4080 5.4080 5.6178 5.6178 5.7644 5.7644 5.8826 5.8826 6.2182 6.2182 6.2687 6.2687 6.7437 6.7437 6.7609 6.7609 6.9608 6.9608 7.0422 7.0422 7.1294 7.1294 7.4496 7.4496 8.0838 8.0838 8.2439 8.2439 8.4847 8.4847 8.6535 8.6535 12.0777 12.0777 12.3185 12.3185 13.2719 13.2719 13.5015 13.5015 14.9000 14.9000 15.0901 15.0901 k = 0.3444 0.3444-0.0000 ( 3922 PWs) bands (ev): -5.6504 -5.6504 -5.2334 -5.2334 1.1756 1.1756 1.4069 1.4069 2.6677 2.6677 2.9498 2.9498 3.3397 3.3397 3.7648 3.7648 4.6597 4.6597 4.8007 4.8007 5.0397 5.0397 5.1655 5.1655 5.3899 5.3899 5.5973 5.5973 5.7752 5.7752 5.8942 5.8942 6.2351 6.2351 6.2856 6.2856 6.7446 6.7446 6.7645 6.7645 6.9575 6.9575 7.0507 7.0507 7.1281 7.1281 7.4649 7.4649 8.0438 8.0438 8.2146 8.2146 8.4859 8.4859 8.6741 8.6741 12.1427 12.1427 12.3921 12.3921 13.2849 13.2849 13.5434 13.5434 14.8218 14.8218 15.0225 15.0225 k = 0.3333 0.3333-0.0000 ( 3922 PWs) bands (ev): -5.6777 -5.6777 -5.2049 -5.2049 1.1678 1.1678 1.4125 1.4125 2.6402 2.6402 2.9556 2.9556 3.3517 3.3517 3.7889 3.7889 4.6446 4.6446 4.7915 4.7915 5.0427 5.0427 5.1710 5.1710 5.3715 5.3715 5.5769 5.5769 5.7861 5.7861 5.9088 5.9088 6.2516 6.2516 6.3020 6.3020 6.7455 6.7455 6.7680 6.7680 6.9537 6.9537 7.0572 7.0572 7.1306 7.1306 7.4815 7.4815 8.0013 8.0013 8.1812 8.1812 8.4887 8.4887 8.6964 8.6964 12.2077 12.2077 12.4649 12.4649 13.2935 13.2935 13.5814 13.5814 14.7424 14.7424 14.9520 14.9520 k = 0.3222 0.3222-0.0000 ( 3922 PWs) bands (ev): -5.7059 -5.7059 -5.1749 -5.1749 1.1597 1.1597 1.4152 1.4152 2.6034 2.6034 2.9667 2.9667 3.3725 3.3725 3.8144 3.8144 4.6295 4.6295 4.7804 4.7804 5.0464 5.0464 5.1758 5.1758 5.3532 5.3532 5.5573 5.5573 5.7966 5.7966 5.9262 5.9262 6.2676 6.2676 6.3179 6.3179 6.7464 6.7464 6.7715 6.7715 6.9495 6.9495 7.0610 7.0610 7.1376 7.1376 7.4993 7.4993 7.9564 7.9564 8.1438 8.1438 8.4931 8.4931 8.7201 8.7201 12.2700 12.2700 12.5361 12.5361 13.2957 13.2957 13.6140 13.6140 14.6636 14.6636 14.8718 14.8718 k = 0.3111 0.3111-0.0000 ( 3924 PWs) bands (ev): -5.7348 -5.7348 -5.1434 -5.1434 1.1513 1.1513 1.4151 1.4151 2.5575 2.5575 2.9844 2.9844 3.4008 3.4008 3.8412 3.8412 4.6145 4.6145 4.7674 4.7674 5.0507 5.0507 5.1800 5.1800 5.3349 5.3349 5.5388 5.5388 5.8064 5.8064 5.9458 5.9458 6.2830 6.2830 6.3333 6.3333 6.7471 6.7471 6.7749 6.7749 6.9452 6.9452 7.0619 7.0619 7.1492 7.1492 7.5185 7.5185 7.9096 7.9096 8.1027 8.1027 8.4991 8.4991 8.7451 8.7451 12.3257 12.3257 12.6049 12.6049 13.2896 13.2896 13.6406 13.6406 14.5895 14.5895 14.7915 14.7915 k = 0.3000 0.3000-0.0000 ( 3926 PWs) bands (ev): -5.7641 -5.7641 -5.1106 -5.1106 1.1426 1.1426 1.4121 1.4121 2.5038 2.5038 3.0092 3.0092 3.4353 3.4353 3.8693 3.8693 4.5998 4.5998 4.7527 4.7527 5.0556 5.0556 5.1833 5.1833 5.3172 5.3172 5.5214 5.5214 5.8156 5.8156 5.9672 5.9672 6.2977 6.2977 6.3483 6.3483 6.7475 6.7475 6.7784 6.7784 6.9411 6.9411 7.0605 7.0605 7.1647 7.1647 7.5389 7.5389 7.8611 7.8611 8.0581 8.0581 8.5067 8.5067 8.7710 8.7710 12.3703 12.3703 12.6712 12.6712 13.2732 13.2732 13.6609 13.6609 14.5254 14.5254 14.7208 14.7208 k = 0.2889 0.2889-0.0000 ( 3930 PWs) bands (ev): -5.7938 -5.7938 -5.0766 -5.0766 1.1337 1.1337 1.4063 1.4063 2.4437 2.4437 3.0406 3.0406 3.4749 3.4749 3.8986 3.8986 4.5852 4.5852 4.7364 4.7364 5.0610 5.0610 5.1854 5.1854 5.3003 5.3003 5.5055 5.5055 5.8243 5.8243 5.9896 5.9896 6.3115 6.3115 6.3628 6.3628 6.7473 6.7473 6.7821 6.7821 6.9371 6.9371 7.0576 7.0576 7.1835 7.1835 7.5606 7.5606 7.8115 7.8115 8.0100 8.0100 8.5158 8.5158 8.7978 8.7978 12.3983 12.3983 12.7347 12.7347 13.2448 13.2448 13.6763 13.6763 14.4767 14.4767 14.6637 14.6637 k = 0.2778 0.2778-0.0000 ( 3924 PWs) bands (ev): -5.8236 -5.8236 -5.0415 -5.0415 1.1245 1.1245 1.3978 1.3978 2.3789 2.3789 3.0778 3.0778 3.5189 3.5189 3.9291 3.9291 4.5710 4.5710 4.7187 4.7187 5.0669 5.0669 5.1861 5.1861 5.2850 5.2850 5.4909 5.4909 5.8325 5.8325 6.0126 6.0126 6.3243 6.3243 6.3770 6.3770 6.7462 6.7462 6.7865 6.7865 6.9334 6.9334 7.0537 7.0537 7.2049 7.2049 7.5829 7.5829 7.7619 7.7619 7.9589 7.9589 8.5264 8.5264 8.8252 8.8252 12.4054 12.4054 12.7945 12.7945 13.2028 13.2028 13.6889 13.6889 14.4477 14.4477 14.6227 14.6227 k = 0.2667 0.2667-0.0000 ( 3920 PWs) bands (ev): -5.8535 -5.8535 -5.0054 -5.0054 1.1151 1.1151 1.3868 1.3868 2.3106 2.3106 3.1202 3.1202 3.5667 3.5667 3.9606 3.9606 4.5571 4.5571 4.6999 4.6999 5.0732 5.0732 5.1845 5.1845 5.2720 5.2720 5.4777 5.4777 5.8401 5.8401 6.0355 6.0355 6.3359 6.3359 6.3908 6.3908 6.7442 6.7442 6.7915 6.7915 6.9297 6.9297 7.0493 7.0493 7.2282 7.2282 7.6036 7.6036 7.7153 7.7153 7.9050 7.9050 8.5385 8.5385 8.8529 8.8529 12.3895 12.3895 12.8479 12.8479 13.1465 13.1465 13.7028 13.7028 14.4411 14.4411 14.5994 14.5994 k = 0.2556 0.2556-0.0000 ( 3924 PWs) bands (ev): -5.8832 -5.8832 -4.9685 -4.9685 1.1056 1.1056 1.3737 1.3737 2.2398 2.2398 3.1669 3.1669 3.6178 3.6178 3.9931 3.9931 4.5437 4.5437 4.6802 4.6802 5.0799 5.0799 5.1801 5.1801 5.2623 5.2623 5.4660 5.4660 5.8472 5.8472 6.0578 6.0578 6.3462 6.3462 6.4041 6.4041 6.7412 6.7412 6.7974 6.7974 6.9261 6.9261 7.0445 7.0445 7.2526 7.2526 7.6102 7.6102 7.6847 7.6847 7.8487 7.8487 8.5521 8.5521 8.8808 8.8808 12.3512 12.3512 12.8901 12.8901 13.0760 13.0760 13.7233 13.7233 14.4572 14.4572 14.5941 14.5941 k = 0.2444 0.2444-0.0000 ( 3930 PWs) bands (ev): -5.9127 -5.9127 -4.9310 -4.9310 1.0959 1.0959 1.3587 1.3587 2.1676 2.1676 3.2172 3.2172 3.6717 3.6717 4.0266 4.0266 4.5307 4.5307 4.6599 4.6599 5.0870 5.0870 5.1726 5.1726 5.2563 5.2563 5.4556 5.4556 5.8537 5.8537 6.0792 6.0792 6.3551 6.3551 6.4170 6.4170 6.7372 6.7372 6.8039 6.8039 6.9225 6.9225 7.0397 7.0397 7.2768 7.2768 7.5822 7.5822 7.6920 7.6920 7.7909 7.7909 8.5673 8.5673 8.9087 8.9087 12.2932 12.2932 12.9144 12.9144 12.9942 12.9942 13.7563 13.7563 14.4942 14.4942 14.6066 14.6066 k = 0.2333 0.2333-0.0000 ( 3914 PWs) bands (ev): -5.9418 -5.9418 -4.8929 -4.8929 1.0861 1.0861 1.3421 1.3421 2.0947 2.0947 3.2704 3.2704 3.7279 3.7279 4.0609 4.0609 4.5183 4.5183 4.6394 4.6394 5.0945 5.0945 5.1625 5.1625 5.2537 5.2537 5.4466 5.4466 5.8596 5.8596 6.0991 6.0991 6.3624 6.3624 6.4294 6.4294 6.7323 6.7323 6.8108 6.8108 6.9190 6.9190 7.0352 7.0352 7.2982 7.2982 7.5405 7.5405 7.7100 7.7100 7.7408 7.7408 8.5839 8.5839 8.9365 8.9365 12.2190 12.2190 12.8799 12.8799 12.9404 12.9404 13.8058 13.8058 14.5477 14.5477 14.6369 14.6369 k = 0.2222 0.2222-0.0000 ( 3916 PWs) bands (ev): -5.9704 -5.9704 -4.8544 -4.8544 1.0763 1.0763 1.3241 1.3241 2.0217 2.0217 3.3259 3.3259 3.7860 3.7860 4.0960 4.0960 4.5064 4.5064 4.6189 4.6189 5.1023 5.1023 5.1511 5.1511 5.2536 5.2536 5.4390 5.4390 5.8647 5.8647 6.1172 6.1172 6.3681 6.3681 6.4412 6.4412 6.7265 6.7265 6.8175 6.8175 6.9157 6.9157 7.0311 7.0311 7.3112 7.3112 7.5032 7.5032 7.6640 7.6640 7.7613 7.7613 8.6022 8.6022 8.9639 8.9639 12.1321 12.1321 12.7766 12.7766 12.9266 12.9266 13.8733 13.8733 14.6106 14.6106 14.6867 14.6867 k = 0.2111 0.2111-0.0000 ( 3922 PWs) bands (ev): -5.9983 -5.9983 -4.8158 -4.8158 1.0664 1.0664 1.3051 1.3051 1.9492 1.9492 3.3831 3.3831 3.8454 3.8454 4.1318 4.1318 4.4952 4.4952 4.5990 4.5990 5.1096 5.1096 5.1401 5.1401 5.2552 5.2552 5.4328 5.4328 5.8690 5.8690 6.1332 6.1332 6.3723 6.3723 6.4521 6.4521 6.7198 6.7198 6.8234 6.8234 6.9133 6.9133 7.0276 7.0276 7.3071 7.3071 7.4799 7.4799 7.6050 7.6050 7.8013 7.8013 8.6220 8.6220 8.9910 8.9910 12.0359 12.0359 12.6594 12.6594 12.9024 12.9024 13.9572 13.9572 14.6753 14.6753 14.7582 14.7582 k = 0.2000 0.2000-0.0000 ( 3914 PWs) bands (ev): -6.0255 -6.0255 -4.7771 -4.7771 1.0565 1.0565 1.2852 1.2852 1.8779 1.8779 3.4413 3.4413 3.9053 3.9053 4.1682 4.1682 4.4846 4.4846 4.5803 4.5803 5.1124 5.1124 5.1343 5.1343 5.2580 5.2580 5.4282 5.4282 5.8725 5.8725 6.1466 6.1466 6.3750 6.3750 6.4620 6.4620 6.7121 6.7121 6.8273 6.8273 6.9125 6.9125 7.0247 7.0247 7.2814 7.2814 7.4681 7.4681 7.5540 7.5540 7.8472 7.8472 8.6433 8.6433 9.0175 9.0175 11.9330 11.9330 12.5344 12.5344 12.8676 12.8676 14.0546 14.0546 14.7407 14.7407 14.8482 14.8482 k = 0.1889 0.1889-0.0000 ( 3918 PWs) bands (ev): -6.0518 -6.0518 -4.7387 -4.7387 1.0467 1.0467 1.2646 1.2646 1.8083 1.8083 3.5001 3.5001 3.9651 3.9651 4.2048 4.2048 4.4748 4.4748 4.5635 4.5635 5.1056 5.1056 5.1394 5.1394 5.2616 5.2616 5.4251 5.4251 5.8749 5.8749 6.1573 6.1573 6.3764 6.3764 6.4706 6.4706 6.7032 6.7032 6.8285 6.8285 6.9141 6.9141 7.0223 7.0223 7.2413 7.2413 7.4372 7.4372 7.5358 7.5358 7.8987 7.8987 8.6663 8.6663 9.0435 9.0435 11.8258 11.8258 12.4035 12.4035 12.8253 12.8253 14.1626 14.1626 14.8091 14.8091 14.9499 14.9499 k = 0.1778 0.1778-0.0000 ( 3918 PWs) bands (ev): -6.0771 -6.0771 -4.7007 -4.7007 1.0369 1.0369 1.2434 1.2434 1.7409 1.7409 3.5588 3.5588 4.0235 4.0235 4.2411 4.2411 4.4658 4.4658 4.5501 4.5501 5.0950 5.0950 5.1500 5.1500 5.2659 5.2659 5.4237 5.4237 5.8762 5.8762 6.1648 6.1648 6.3765 6.3765 6.4777 6.4777 6.6930 6.6930 6.8265 6.8265 6.9184 6.9184 7.0202 7.0202 7.1953 7.1953 7.3816 7.3816 7.5485 7.5485 7.9556 7.9556 8.6907 8.6907 9.0689 9.0689 11.7159 11.7159 12.2683 12.2683 12.7784 12.7784 14.2787 14.2787 14.8822 14.8822 15.0587 15.0587 k = 0.1667 0.1667-0.0000 ( 3922 PWs) bands (ev): -6.1014 -6.1014 -4.6633 -4.6633 1.0272 1.0272 1.2217 1.2217 1.6764 1.6764 3.6169 3.6169 4.0794 4.0794 4.2755 4.2755 4.4577 4.4577 4.5423 4.5423 5.0842 5.0842 5.1629 5.1629 5.2708 5.2708 5.4242 5.4242 5.8762 5.8762 6.1688 6.1688 6.3754 6.3754 6.4828 6.4828 6.6814 6.6814 6.8221 6.8221 6.9247 6.9247 7.0178 7.0178 7.1486 7.1486 7.3193 7.3193 7.5705 7.5705 8.0181 8.0181 8.7167 8.7167 9.0938 9.0938 11.6047 11.6047 12.1300 12.1300 12.7291 12.7291 14.4007 14.4007 14.9599 14.9599 15.1717 15.1717 k = 0.1556 0.1556-0.0000 ( 3912 PWs) bands (ev): -6.1245 -6.1245 -4.6268 -4.6268 1.0177 1.0177 1.1994 1.1994 1.6152 1.6152 3.6739 3.6739 4.1317 4.1317 4.3055 4.3055 4.4504 4.4504 4.5433 4.5433 5.0740 5.0740 5.1775 5.1775 5.2764 5.2764 5.4267 5.4267 5.8748 5.8748 6.1690 6.1690 6.3732 6.3732 6.4856 6.4856 6.6680 6.6680 6.8161 6.8161 6.9314 6.9314 7.0135 7.0135 7.1056 7.1056 7.2562 7.2562 7.5944 7.5944 8.0860 8.0860 8.7440 8.7440 9.1182 9.1182 11.4935 11.4935 11.9897 11.9897 12.6792 12.6792 14.5272 14.5272 15.0421 15.0421 15.2867 15.2867 k = 0.1444 0.1444-0.0000 ( 3910 PWs) bands (ev): -6.1464 -6.1464 -4.5914 -4.5914 1.0085 1.0085 1.1767 1.1767 1.5580 1.5580 3.7293 3.7293 4.1795 4.1795 4.3271 4.3271 4.4442 4.4442 4.5574 4.5574 5.0645 5.0645 5.1938 5.1938 5.2827 5.2827 5.4314 5.4314 5.8718 5.8718 6.1651 6.1651 6.3697 6.3697 6.4857 6.4857 6.6529 6.6529 6.8096 6.8096 6.9359 6.9359 7.0047 7.0047 7.0724 7.0724 7.1945 7.1945 7.6183 7.6183 8.1588 8.1588 8.7725 8.7725 9.1423 9.1423 11.3832 11.3832 11.8482 11.8482 12.6299 12.6299 14.6568 14.6568 15.1284 15.1284 15.4018 15.4018 k = 0.1333 0.1333-0.0000 ( 3902 PWs) bands (ev): -6.1669 -6.1669 -4.5573 -4.5573 0.9995 0.9995 1.1534 1.1534 1.5052 1.5052 3.7824 3.7824 4.2224 4.2224 4.3381 4.3381 4.4390 4.4390 4.5866 4.5866 5.0560 5.0560 5.2119 5.2119 5.2900 5.2900 5.4384 5.4384 5.8670 5.8670 6.1568 6.1568 6.3644 6.3644 6.4830 6.4830 6.6359 6.6359 6.8032 6.8032 6.9320 6.9320 6.9919 6.9919 7.0542 7.0542 7.1360 7.1360 7.6410 7.6410 8.2362 8.2362 8.8020 8.8020 9.1662 9.1662 11.2747 11.2747 11.7064 11.7064 12.5821 12.5821 14.7884 14.7884 15.2186 15.2186 15.5157 15.5157 k = 0.1222 0.1222-0.0000 ( 3904 PWs) bands (ev): -6.1861 -6.1861 -4.5247 -4.5247 0.9908 0.9908 1.1295 1.1295 1.4573 1.4573 3.8328 3.8328 4.2603 4.2603 4.3398 4.3398 4.4349 4.4349 4.6288 4.6288 5.0485 5.0485 5.2317 5.2317 5.2987 5.2987 5.4479 5.4479 5.8602 5.8602 6.1440 6.1440 6.3563 6.3563 6.4776 6.4776 6.6172 6.6172 6.7974 6.7974 6.9134 6.9134 6.9848 6.9848 7.0467 7.0467 7.0835 7.0835 7.6623 7.6623 8.3174 8.3174 8.8321 8.8321 9.1903 9.1903 11.1687 11.1687 11.5651 11.5651 12.5365 12.5365 14.9210 14.9210 15.3122 15.3122 15.6267 15.6267 k = 0.1111 0.1111-0.0000 ( 3898 PWs) bands (ev): -6.2038 -6.2038 -4.4939 -4.4939 0.9826 0.9826 1.1051 1.1051 1.4147 1.4147 3.8799 3.8799 4.2937 4.2937 4.3355 4.3355 4.4319 4.4319 4.6793 4.6793 5.0420 5.0420 5.2533 5.2533 5.3094 5.3094 5.4600 5.4600 5.8510 5.8510 6.1268 6.1268 6.3440 6.3440 6.4702 6.4702 6.5970 6.5970 6.7923 6.7923 6.8868 6.8868 6.9779 6.9779 7.0360 7.0360 7.0511 7.0511 7.6819 7.6819 8.4016 8.4016 8.8623 8.8623 9.2149 9.2149 11.0660 11.0660 11.4250 11.4250 12.4937 12.4937 15.0536 15.0536 15.4091 15.4091 15.7335 15.7335 k = 0.1000 0.1000-0.0000 ( 3898 PWs) bands (ev): -6.2200 -6.2200 -4.4652 -4.4652 0.9749 0.9749 1.0805 1.0805 1.3776 1.3776 3.9232 3.9232 4.3221 4.3221 4.3290 4.3290 4.4302 4.4302 4.7339 4.7339 5.0365 5.0365 5.2765 5.2765 5.3229 5.3229 5.4747 5.4747 5.8392 5.8392 6.1053 6.1053 6.3259 6.3259 6.4622 6.4622 6.5757 6.5757 6.7880 6.7880 6.8607 6.8607 6.9537 6.9537 7.0230 7.0230 7.0481 7.0481 7.6998 7.6998 8.4879 8.4879 8.8921 8.8921 9.2403 9.2403 10.9674 10.9674 11.2871 11.2871 12.4541 12.4541 15.1852 15.1852 15.5088 15.5088 15.8347 15.8347 k = 0.0889 0.0889-0.0000 ( 3902 PWs) bands (ev): -6.2346 -6.2346 -4.4388 -4.4388 0.9677 0.9677 1.0559 1.0559 1.3459 1.3459 3.9622 3.9622 4.3192 4.3192 4.3488 4.3488 4.4295 4.4295 4.7889 4.7889 5.0320 5.0320 5.3014 5.3014 5.3402 5.3402 5.4917 5.4917 5.8245 5.8245 6.0797 6.0797 6.3006 6.3006 6.4549 6.4549 6.5538 6.5538 6.7844 6.7844 6.8382 6.8382 6.9186 6.9186 7.0244 7.0244 7.0487 7.0487 7.7158 7.7158 8.5750 8.5750 8.9208 8.9208 9.2671 9.2671 10.8737 10.8737 11.1524 11.1524 12.4180 12.4180 15.3148 15.3148 15.6110 15.6110 15.9289 15.9289 k = 0.0778 0.0778-0.0000 ( 3901 PWs) bands (ev): -6.2477 -6.2477 -4.4148 -4.4148 0.9611 0.9611 1.0321 1.0321 1.3193 1.3193 3.9965 3.9965 4.3104 4.3104 4.3708 4.3708 4.4300 4.4300 4.8415 4.8415 5.0283 5.0283 5.3280 5.3280 5.3622 5.3622 5.5107 5.5107 5.8066 5.8066 6.0505 6.0505 6.2684 6.2684 6.4492 6.4492 6.5318 6.5318 6.7816 6.7816 6.8203 6.8203 6.8846 6.8846 7.0299 7.0299 7.0499 7.0499 7.7300 7.7300 8.6616 8.6616 8.9477 8.9477 9.2957 9.2957 10.7858 10.7858 11.0219 11.0219 12.3857 12.3857 15.4415 15.4415 15.7150 15.7150 16.0148 16.0148 k = 0.0667 0.0667-0.0000 ( 3905 PWs) bands (ev): -6.2590 -6.2590 -4.3936 -4.3936 0.9553 0.9553 1.0096 1.0096 1.2975 1.2975 4.0260 4.0260 4.3020 4.3020 4.3896 4.3896 4.4313 4.4313 4.8894 4.8894 5.0255 5.0255 5.3573 5.3573 5.3889 5.3889 5.5313 5.5313 5.7852 5.7852 6.0179 6.0179 6.2308 6.2308 6.4453 6.4453 6.5105 6.5105 6.7794 6.7794 6.8065 6.8065 6.8551 6.8551 7.0360 7.0360 7.0513 7.0513 7.7423 7.7423 8.7457 8.7457 8.9720 8.9720 9.3263 9.3263 10.7048 10.7048 10.8972 10.8972 12.3573 12.3573 15.5640 15.5640 15.8198 15.8198 16.0912 16.0912 k = 0.0556 0.0556-0.0000 ( 3901 PWs) bands (ev): -6.2687 -6.2687 -4.3753 -4.3753 0.9502 0.9502 0.9893 0.9893 1.2799 1.2799 4.0505 4.0505 4.2945 4.2945 4.4054 4.4054 4.4332 4.4332 4.9305 4.9305 5.0234 5.0234 5.3902 5.3902 5.4197 5.4197 5.5526 5.5526 5.7604 5.7604 5.9827 5.9827 6.1905 6.1905 6.4427 6.4427 6.4907 6.4907 6.7776 6.7776 6.7964 6.7964 6.8308 6.8308 7.0419 7.0419 7.0527 7.0527 7.7527 7.7527 8.8249 8.8249 8.9932 8.9932 9.3587 9.3587 10.6320 10.6320 10.7803 10.7803 12.3332 12.3332 15.6815 15.6815 15.9236 15.9236 16.1568 16.1568 k = 0.0444 0.0444-0.0000 ( 3897 PWs) bands (ev): -6.2767 -6.2767 -4.3600 -4.3600 0.9459 0.9459 0.9716 0.9716 1.2663 1.2663 4.0702 4.0702 4.2880 4.2880 4.4183 4.4183 4.4355 4.4355 4.9639 4.9639 5.0218 5.0218 5.4270 5.4270 5.4539 5.4539 5.5731 5.5731 5.7320 5.7320 5.9457 5.9457 6.1504 6.1504 6.4412 6.4412 6.4733 6.4733 6.7763 6.7763 6.7892 6.7892 6.8115 6.8115 7.0470 7.0470 7.0540 7.0540 7.7613 7.7613 8.8965 8.8965 9.0109 9.0109 9.3923 9.3923 10.5689 10.5689 10.6740 10.6740 12.3132 12.3132 15.7927 15.7927 16.0237 16.0237 16.2102 16.2102 k = 0.0333 0.0333-0.0000 ( 3897 PWs) bands (ev): -6.2829 -6.2829 -4.3480 -4.3480 0.9426 0.9426 0.9573 0.9573 1.2560 1.2560 4.0850 4.0850 4.2828 4.2828 4.4283 4.4283 4.4377 4.4377 4.9890 4.9890 5.0207 5.0207 5.4670 5.4670 5.4906 5.4906 5.5907 5.5907 5.7003 5.7003 5.9086 5.9086 6.1138 6.1138 6.4402 6.4402 6.4589 6.4589 6.7752 6.7752 6.7843 6.7843 6.7970 6.7970 7.0511 7.0511 7.0551 7.0551 7.7679 7.7679 8.9571 8.9571 9.0247 9.0247 9.4251 9.4251 10.5171 10.5171 10.5822 10.5822 12.2977 12.2977 15.8957 15.8957 16.1159 16.1159 16.2495 16.2495 k = 0.0222 0.0222-0.0000 ( 3893 PWs) bands (ev): -6.2873 -6.2873 -4.3393 -4.3393 0.9401 0.9401 0.9468 0.9468 1.2489 1.2489 4.0954 4.0954 4.2791 4.2791 4.4355 4.4355 4.4395 4.4395 5.0063 5.0063 5.0200 5.0200 5.5084 5.5084 5.5282 5.5282 5.6022 5.6022 5.6657 5.6657 5.8746 5.8746 6.0841 6.0841 6.4397 6.4397 6.4482 6.4482 6.7744 6.7744 6.7812 6.7812 6.7869 6.7869 7.0541 7.0541 7.0559 7.0559 7.7727 7.7727 9.0034 9.0034 9.0345 9.0345 9.4540 9.4540 10.4784 10.4784 10.5097 10.5097 12.2865 12.2865 15.9871 15.9871 16.1935 16.1935 16.2714 16.2714 k = 0.0111 0.0111-0.0000 ( 3891 PWs) bands (ev): -6.2900 -6.2900 -4.3340 -4.3340 0.9387 0.9387 0.9403 0.9403 1.2447 1.2447 4.1016 4.1016 4.2768 4.2768 4.4398 4.4398 4.4408 4.4408 5.0163 5.0163 5.0197 5.0197 5.5497 5.5497 5.5632 5.5632 5.6032 5.6032 5.6288 5.6288 5.8493 5.8493 6.0646 6.0646 6.4395 6.4395 6.4416 6.4416 6.7739 6.7739 6.7796 6.7796 6.7810 6.7810 7.0559 7.0559 7.0563 7.0563 7.7755 7.7755 9.0325 9.0325 9.0404 9.0404 9.4744 9.4744 10.4544 10.4544 10.4627 10.4627 12.2798 12.2798 16.0585 16.0585 16.2473 16.2473 16.2729 16.2729 k = 0.0000 0.0000 0.0000 ( 3887 PWs) bands (ev): -6.2909 -6.2909 -4.3323 -4.3323 0.9382 0.9382 0.9382 0.9382 1.2433 1.2433 4.1036 4.1036 4.2760 4.2760 4.4412 4.4412 4.4412 4.4412 5.0195 5.0195 5.0195 5.0195 5.5893 5.5893 5.5893 5.5893 5.5906 5.5906 5.5906 5.5906 5.8397 5.8397 6.0578 6.0578 6.4394 6.4394 6.4394 6.4394 6.7737 6.7737 6.7791 6.7791 6.7791 6.7791 7.0565 7.0565 7.0565 7.0565 7.7765 7.7765 9.0424 9.0424 9.0424 9.0424 9.4819 9.4819 10.4463 10.4463 10.4463 10.4463 12.2775 12.2775 16.0889 16.0889 16.2669 16.2669 16.2669 16.2669 k = 0.0000 0.0000 0.0000 ( 3887 PWs) bands (ev): -6.2909 -6.2909 -4.3323 -4.3323 0.9382 0.9382 0.9382 0.9382 1.2433 1.2433 4.1036 4.1036 4.2760 4.2760 4.4412 4.4412 4.4412 4.4412 5.0195 5.0195 5.0195 5.0195 5.5893 5.5893 5.5893 5.5893 5.5906 5.5906 5.5906 5.5906 5.8397 5.8397 6.0578 6.0578 6.4394 6.4394 6.4394 6.4394 6.7737 6.7737 6.7791 6.7791 6.7791 6.7791 7.0565 7.0565 7.0565 7.0565 7.7765 7.7765 9.0424 9.0424 9.0424 9.0424 9.4819 9.4819 10.4463 10.4463 10.4463 10.4463 12.2775 12.2775 16.0889 16.0889 16.2669 16.2669 16.2669 16.2669 k = 0.0091 0.0091 0.0091 ( 3890 PWs) bands (ev): -6.2900 -6.2900 -4.3341 -4.3341 0.9386 0.9386 0.9404 0.9404 1.2447 1.2447 4.1016 4.1016 4.2768 4.2768 4.4402 4.4402 4.4404 4.4404 5.0163 5.0163 5.0196 5.0196 5.5523 5.5523 5.5587 5.5587 5.6078 5.6078 5.6260 5.6260 5.8494 5.8494 6.0646 6.0646 6.4400 6.4400 6.4411 6.4411 6.7739 6.7739 6.7800 6.7800 6.7806 6.7806 7.0559 7.0559 7.0563 7.0563 7.7755 7.7755 9.0329 9.0329 9.0399 9.0399 9.4744 9.4744 10.4585 10.4585 10.4588 10.4588 12.2798 12.2798 16.0583 16.0583 16.2486 16.2486 16.2714 16.2714 k = 0.0182 0.0182 0.0182 ( 3896 PWs) bands (ev): -6.2873 -6.2873 -4.3393 -4.3393 0.9398 0.9398 0.9471 0.9471 1.2489 1.2489 4.0954 4.0954 4.2791 4.2791 4.4371 4.4371 4.4379 4.4379 5.0065 5.0065 5.0198 5.0198 5.5136 5.5136 5.5195 5.5195 5.6108 5.6108 5.6597 5.6597 5.8756 5.8756 6.0842 6.0842 6.4419 6.4419 6.4460 6.4460 6.7745 6.7745 6.7830 6.7830 6.7851 6.7851 7.0542 7.0542 7.0557 7.0557 7.7726 7.7726 9.0056 9.0056 9.0323 9.0323 9.4533 9.4533 10.4940 10.4940 10.4948 10.4948 12.2865 12.2865 15.9860 15.9860 16.1976 16.1976 16.2656 16.2656 k = 0.0273 0.0273 0.0273 ( 3896 PWs) bands (ev): -6.2829 -6.2829 -4.3480 -4.3480 0.9419 0.9419 0.9581 0.9581 1.2561 1.2561 4.0849 4.0849 4.2829 4.2829 4.4319 4.4319 4.4342 4.4342 4.9895 4.9895 5.0200 5.0200 5.4748 5.4748 5.4778 5.4778 5.6026 5.6026 5.6906 5.6906 5.9118 5.9118 6.1137 6.1137 6.4453 6.4453 6.4538 6.4538 6.7753 6.7753 6.7882 6.7882 6.7930 6.7930 7.0513 7.0513 7.0548 7.0548 7.7678 7.7678 8.9630 8.9630 9.0193 9.0193 9.4227 9.4227 10.5504 10.5504 10.5510 10.5510 12.2977 12.2977 15.8935 15.8935 16.1222 16.1222 16.2362 16.2362 k = 0.0364 0.0364 0.0364 ( 3896 PWs) bands (ev): -6.2766 -6.2766 -4.3601 -4.3601 0.9447 0.9447 0.9728 0.9728 1.2665 1.2665 4.0698 4.0698 4.2881 4.2881 4.4245 4.4245 4.4295 4.4295 4.9649 4.9649 5.0203 5.0203 5.4364 5.4364 5.4376 5.4376 5.5881 5.5881 5.7183 5.7183 5.9522 5.9522 6.1502 6.1502 6.4505 6.4505 6.4638 6.4638 6.7766 6.7766 6.7958 6.7958 6.8045 6.8045 7.0473 7.0473 7.0535 7.0535 7.7611 7.7611 8.9085 8.9085 9.0000 9.0000 9.3872 9.3872 10.6232 10.6232 10.6242 10.6242 12.3134 12.3134 15.7897 15.7897 16.0302 16.0302 16.1860 16.1860 k = 0.0455 0.0455 0.0455 ( 3899 PWs) bands (ev): -6.2687 -6.2687 -4.3753 -4.3753 0.9483 0.9483 0.9908 0.9908 1.2806 1.2806 4.0498 4.0498 4.2945 4.2945 4.4149 4.4149 4.4244 4.4244 4.9323 4.9323 5.0206 5.0206 5.3992 5.3992 5.4016 5.4016 5.5710 5.5710 5.7425 5.7425 5.9931 5.9931 6.1906 6.1906 6.4580 6.4580 6.4752 6.4752 6.7782 6.7782 6.8058 6.8058 6.8200 6.8200 7.0424 7.0424 7.0518 7.0518 7.7523 7.7523 8.8454 8.8454 8.9741 8.9741 9.3510 9.3510 10.7075 10.7075 10.7120 10.7120 12.3334 12.3334 15.6792 15.6792 15.9273 15.9273 16.1178 16.1178 k = 0.0545 0.0545 0.0545 ( 3905 PWs) bands (ev): -6.2590 -6.2590 -4.3936 -4.3936 0.9527 0.9527 1.0112 1.0112 1.2988 1.2988 4.0246 4.0246 4.3021 4.3021 4.4031 4.4031 4.4192 4.4192 4.8922 4.8922 5.0208 5.0208 5.3638 5.3638 5.3710 5.3710 5.5535 5.5535 5.7630 5.7630 6.0320 6.0320 6.2320 6.2320 6.4688 6.4688 6.4870 6.4870 6.7804 6.7804 6.8186 6.8186 6.8401 6.8401 7.0368 7.0368 7.0500 7.0500 7.7415 7.7415 8.7765 8.7765 8.9414 8.9414 9.3171 9.3171 10.8011 10.8011 10.8109 10.8109 12.3576 12.3576 15.5644 15.5644 15.8172 15.8172 16.0333 16.0333 k = 0.0636 0.0636 0.0636 ( 3893 PWs) bands (ev): -6.2476 -6.2476 -4.4148 -4.4148 0.9577 0.9577 1.0334 1.0334 1.3217 1.3217 3.9939 3.9939 4.3106 4.3106 4.3889 4.3889 4.4145 4.4145 4.8456 4.8456 5.0207 5.0207 5.3309 5.3309 5.3459 5.3459 5.5371 5.5371 5.7800 5.7800 6.0677 6.0677 6.2718 6.2718 6.4837 6.4837 6.4983 6.4983 6.7831 6.7831 6.8342 6.8342 6.8648 6.8648 7.0306 7.0306 7.0479 7.0479 7.7287 7.7287 8.7043 8.7043 8.9026 8.9026 9.2872 9.2872 10.9016 10.9016 10.9187 10.9187 12.3861 12.3861 15.4471 15.4471 15.7025 15.7025 15.9336 15.9336 k = 0.0727 0.0727 0.0727 ( 3899 PWs) bands (ev): -6.2346 -6.2346 -4.4385 -4.4385 0.9634 0.9634 1.0564 1.0564 1.3499 1.3499 3.9579 3.9579 4.3195 4.3195 4.3725 4.3725 4.4106 4.4106 4.7942 4.7942 5.0203 5.0203 5.3009 5.3009 5.3256 5.3256 5.5227 5.5227 5.7936 5.7936 6.0991 6.0991 6.3075 6.3075 6.5040 6.5040 6.5082 6.5082 6.7866 6.7866 6.8523 6.8523 6.8941 6.8941 7.0244 7.0244 7.0459 7.0459 7.7137 7.7137 8.6304 8.6304 8.8590 8.8590 9.2615 9.2615 11.0073 11.0073 11.0333 11.0333 12.4186 12.4186 15.3287 15.3287 15.5849 15.5849 15.8203 15.8203 k = 0.0818 0.0818 0.0818 ( 3908 PWs) bands (ev): -6.2201 -6.2201 -4.4647 -4.4647 0.9698 0.9698 1.0793 1.0793 1.3839 1.3839 3.9165 3.9165 4.3283 4.3283 4.3538 4.3538 4.4075 4.4075 4.7403 4.7403 5.0195 5.0195 5.2743 5.2743 5.3091 5.3091 5.5109 5.5109 5.8039 5.8039 6.1258 6.1258 6.3374 6.3374 6.5162 6.5162 6.5300 6.5300 6.7911 6.7911 6.8723 6.8723 6.9274 6.9274 7.0192 7.0192 7.0444 7.0444 7.6966 7.6966 8.5564 8.5564 8.8123 8.8123 9.2394 9.2394 11.1167 11.1167 11.1533 11.1533 12.4550 12.4550 15.2100 15.2100 15.4659 15.4659 15.6951 15.6951 k = 0.0909 0.0909 0.0909 ( 3899 PWs) bands (ev): -6.2041 -6.2041 -4.4930 -4.4930 0.9767 0.9767 1.1015 1.1015 1.4239 1.4239 3.8699 3.8699 4.3330 4.3330 4.3360 4.3360 4.4052 4.4052 4.6864 4.6864 5.0180 5.0180 5.2515 5.2515 5.2956 5.2956 5.5020 5.5020 5.8114 5.8114 6.1475 6.1475 6.3613 6.3613 6.5221 6.5221 6.5609 6.5609 6.7968 6.7968 6.8923 6.8923 6.9629 6.9629 7.0171 7.0171 7.0445 7.0445 7.6775 7.6775 8.4833 8.4833 8.7643 8.7643 9.2201 9.2201 11.2288 11.2288 11.2775 11.2775 12.4951 12.4951 15.0920 15.0920 15.3465 15.3465 15.5597 15.5597 k = 0.1000 0.1000 0.1000 ( 3902 PWs) bands (ev): -6.1866 -6.1866 -4.5231 -4.5231 0.9840 0.9840 1.1226 1.1226 1.4700 1.4700 3.8184 3.8184 4.3102 4.3102 4.3411 4.3411 4.4033 4.4033 4.6358 4.6358 5.0157 5.0157 5.2327 5.2327 5.2841 5.2841 5.4961 5.4961 5.8161 5.8161 6.1643 6.1643 6.3798 6.3798 6.5256 6.5256 6.5945 6.5945 6.8041 6.8041 6.9086 6.9086 6.9954 6.9954 7.0217 7.0217 7.0510 7.0510 7.6563 7.6563 8.4121 8.4121 8.7165 8.7165 9.2027 9.2027 11.3425 11.3425 11.4048 11.4048 12.5388 12.5388 14.9751 14.9751 15.2276 15.2276 15.4162 15.4162 k = 0.1091 0.1091 0.1091 ( 3896 PWs) bands (ev): -6.1679 -6.1679 -4.5547 -4.5547 0.9919 0.9919 1.1426 1.1426 1.5218 1.5218 3.7624 3.7624 4.2857 4.2857 4.3406 4.3406 4.4013 4.4013 4.5927 4.5927 5.0126 5.0126 5.2179 5.2179 5.2740 5.2740 5.4932 5.4932 5.8185 5.8185 6.1764 6.1764 6.3942 6.3942 6.5269 6.5269 6.6285 6.6285 6.8137 6.8137 6.9168 6.9168 7.0126 7.0126 7.0371 7.0371 7.0754 7.0754 7.6333 7.6333 8.3433 8.3433 8.6700 8.6700 9.1866 9.1866 11.4570 11.4570 11.5345 11.5345 12.5859 12.5859 14.8599 14.8599 15.1100 15.1100 15.2669 15.2669 k = 0.1182 0.1182 0.1182 ( 3908 PWs) bands (ev): -6.1479 -6.1479 -4.5876 -4.5876 1.0000 1.0000 1.1613 1.1613 1.5790 1.5790 3.7023 3.7023 4.2598 4.2598 4.3300 4.3300 4.3994 4.3994 4.5624 4.5624 5.0087 5.0087 5.2070 5.2070 5.2648 5.2648 5.4934 5.4934 5.8187 5.8187 6.1843 6.1843 6.4055 6.4055 6.5260 6.5260 6.6603 6.6603 6.8260 6.8260 6.9165 6.9165 7.0161 7.0161 7.0635 7.0635 7.1152 7.1152 7.6086 7.6086 8.2777 8.2777 8.6258 8.6258 9.1711 9.1711 11.5713 11.5713 11.6658 11.6658 12.6360 12.6360 14.7463 14.7463 14.9944 14.9944 15.1141 15.1141 k = 0.1273 0.1273 0.1273 ( 3905 PWs) bands (ev): -6.1268 -6.1268 -4.6214 -4.6214 1.0085 1.0085 1.1790 1.1790 1.6408 1.6408 3.6385 3.6385 4.2328 4.2328 4.3057 4.3057 4.3987 4.3987 4.5477 4.5477 5.0042 5.0042 5.1997 5.1997 5.2561 5.2561 5.4966 5.4966 5.8168 5.8168 6.1885 6.1885 6.4144 6.4144 6.5230 6.5230 6.6880 6.6880 6.8413 6.8413 6.9111 6.9111 7.0153 7.0153 7.0976 7.0976 7.1602 7.1602 7.5824 7.5824 8.2158 8.2158 8.5845 8.5845 9.1558 9.1558 11.6845 11.6845 11.7978 11.7978 12.6891 12.6891 14.6339 14.6339 14.8814 14.8814 14.9606 14.9606 k = 0.1364 0.1364 0.1364 ( 3917 PWs) bands (ev): -6.1048 -6.1048 -4.6558 -4.6558 1.0171 1.0171 1.1956 1.1956 1.7068 1.7068 3.5715 3.5715 4.2053 4.2053 4.2698 4.2698 4.3998 4.3998 4.5465 4.5465 4.9991 4.9991 5.1956 5.1956 5.2478 5.2478 5.5025 5.5025 5.8132 5.8132 6.1896 6.1896 6.4213 6.4213 6.5181 6.5181 6.7103 6.7103 6.8578 6.8578 6.9055 6.9055 7.0135 7.0135 7.1359 7.1359 7.2064 7.2064 7.5554 7.5554 8.1580 8.1580 8.5464 8.5464 9.1404 9.1404 11.7956 11.7956 11.9299 11.9299 12.7448 12.7448 14.5212 14.5212 14.7716 14.7716 14.8102 14.8102 k = 0.1455 0.1455 0.1455 ( 3917 PWs) bands (ev): -6.0821 -6.0821 -4.6905 -4.6905 1.0259 1.0259 1.2114 1.2114 1.7762 1.7762 3.5017 3.5017 4.1775 4.1775 4.2275 4.2275 4.4020 4.4020 4.5544 4.5544 4.9937 4.9937 5.1943 5.1943 5.2398 5.2398 5.5112 5.5112 5.8079 5.8079 6.1878 6.1878 6.4266 6.4266 6.5113 6.5113 6.7272 6.7272 6.8672 6.8672 6.9090 6.9090 7.0113 7.0113 7.1761 7.1761 7.2522 7.2522 7.5280 7.5280 8.1049 8.1049 8.5119 8.5119 9.1248 9.1248 11.9036 11.9036 12.0613 12.0613 12.8028 12.8028 14.4053 14.4053 14.6657 14.6657 14.6680 14.6680 k = 0.1545 0.1545 0.1545 ( 3923 PWs) bands (ev): -6.0587 -6.0587 -4.7250 -4.7250 1.0346 1.0346 1.2264 1.2264 1.8485 1.8485 3.4296 3.4296 4.1499 4.1499 4.1830 4.1830 4.4050 4.4050 4.5678 4.5678 4.9881 4.9881 5.1953 5.1953 5.2318 5.2318 5.5224 5.5224 5.8009 5.8009 6.1837 6.1837 6.4304 6.4304 6.5028 6.5028 6.7388 6.7388 6.8635 6.8635 6.9278 6.9278 7.0093 7.0093 7.2160 7.2160 7.2962 7.2962 7.5013 7.5013 8.0571 8.0571 8.4811 8.4811 9.1086 9.1086 12.0073 12.0073 12.1911 12.1911 12.8629 12.8629 14.2819 14.2819 14.5406 14.5406 14.5643 14.5643 k = 0.1636 0.1636 0.1636 ( 3929 PWs) bands (ev): -6.0350 -6.0350 -4.7591 -4.7591 1.0433 1.0433 1.2406 1.2406 1.9231 1.9231 3.3559 3.3559 4.1229 4.1229 4.1388 4.1388 4.4085 4.4085 4.5845 4.5845 4.9825 4.9825 5.1983 5.1983 5.2240 5.2240 5.5360 5.5360 5.7925 5.7925 6.1775 6.1775 6.4329 6.4329 6.4928 6.4928 6.7457 6.7457 6.8554 6.8554 6.9528 6.9528 7.0077 7.0077 7.2535 7.2535 7.3372 7.3372 7.4771 7.4771 8.0151 8.0151 8.4540 8.4540 9.0917 9.0917 12.1053 12.1053 12.3185 12.3185 12.9245 12.9245 14.1483 14.1483 14.4327 14.4327 14.4680 14.4680 k = 0.1727 0.1727 0.1727 ( 3929 PWs) bands (ev): -6.0112 -6.0112 -4.7923 -4.7923 1.0518 1.0518 1.2540 1.2540 1.9991 1.9991 3.2810 3.2810 4.0964 4.0964 4.0968 4.0968 4.4122 4.4122 4.6031 4.6031 4.9770 4.9770 5.2027 5.2027 5.2162 5.2162 5.5520 5.5520 5.7827 5.7827 6.1695 6.1695 6.4342 6.4342 6.4813 6.4813 6.7476 6.7476 6.8483 6.8483 6.9787 6.9787 7.0065 7.0065 7.2849 7.2849 7.3740 7.3740 7.4588 7.4588 7.9797 7.9797 8.4306 8.4306 9.0742 9.0742 12.1961 12.1961 12.4425 12.4425 12.9873 12.9873 14.0061 14.0061 14.3452 14.3452 14.3776 14.3776 k = 0.1818 0.1818 0.1818 ( 3929 PWs) bands (ev): -5.9877 -5.9877 -4.8242 -4.8242 1.0600 1.0600 1.2665 1.2665 2.0759 2.0759 3.2059 3.2059 4.0567 4.0567 4.0721 4.0721 4.4162 4.4162 4.6228 4.6228 4.9715 4.9715 5.2084 5.2084 5.2084 5.2084 5.5701 5.5701 5.7716 5.7716 6.1599 6.1599 6.4344 6.4344 6.4687 6.4687 6.7443 6.7443 6.8443 6.8443 7.0035 7.0035 7.0059 7.0059 7.3042 7.3042 7.4053 7.4053 7.4524 7.4524 7.9517 7.9517 8.4109 8.4109 9.0558 9.0558 12.2782 12.2782 12.5619 12.5619 13.0506 13.0506 13.8598 13.8598 14.2760 14.2760 14.2938 14.2938 k = 0.1909 0.1909 0.1909 ( 3935 PWs) bands (ev): -5.9647 -5.9647 -4.8544 -4.8544 1.0678 1.0678 1.2781 1.2781 2.1525 2.1525 3.1313 3.1313 4.0204 4.0204 4.0491 4.0491 4.4204 4.4204 4.6430 4.6430 4.9660 4.9660 5.2006 5.2006 5.2150 5.2150 5.5904 5.5904 5.7593 5.7593 6.1490 6.1490 6.4336 6.4336 6.4550 6.4550 6.7361 6.7361 6.8440 6.8440 7.0060 7.0060 7.0259 7.0259 7.3067 7.3067 7.4297 7.4297 7.4629 7.4629 7.9319 7.9319 8.3948 8.3948 9.0365 9.0365 12.3500 12.3500 12.6753 12.6753 13.1130 13.1130 13.7143 13.7143 14.2177 14.2177 14.2234 14.2234 k = 0.2000 0.2000 0.2000 ( 3950 PWs) bands (ev): -5.9427 -5.9427 -4.8824 -4.8824 1.0752 1.0752 1.2888 1.2888 2.2275 2.2275 3.0588 3.0588 3.9878 3.9878 4.0280 4.0280 4.4247 4.4247 4.6633 4.6633 4.9606 4.9606 5.1928 5.1928 5.2223 5.2223 5.6125 5.6125 5.7457 5.7457 6.1368 6.1368 6.4317 6.4317 6.4404 6.4404 6.7242 6.7242 6.8468 6.8468 7.0067 7.0067 7.0447 7.0447 7.2962 7.2962 7.4462 7.4462 7.4868 7.4868 7.9207 7.9207 8.3821 8.3821 9.0162 9.0162 12.4098 12.4098 12.7811 12.7811 13.1713 13.1713 13.5755 13.5755 14.1504 14.1504 14.1862 14.1862 k = 0.2091 0.2091 0.2091 ( 3938 PWs) bands (ev): -5.9220 -5.9220 -4.9077 -4.9077 1.0820 1.0820 1.2984 1.2984 2.2986 2.2986 2.9903 2.9903 3.9593 3.9593 4.0093 4.0093 4.4290 4.4290 4.6834 4.6834 4.9552 4.9552 5.1850 5.1850 5.2302 5.2302 5.6365 5.6365 5.7312 5.7312 6.1236 6.1236 6.4253 6.4253 6.4289 6.4289 6.7099 6.7099 6.8517 6.8517 7.0081 7.0081 7.0591 7.0591 7.2805 7.2805 7.4546 7.4546 7.5171 7.5171 7.9180 7.9180 8.3727 8.3727 8.9950 8.9950 12.4563 12.4563 12.8775 12.8775 13.2129 13.2129 13.4580 13.4580 14.0933 14.0933 14.1639 14.1639 k = 0.2182 0.2182 0.2182 ( 3932 PWs) bands (ev): -5.9032 -5.9032 -4.9297 -4.9297 1.0882 1.0882 1.3068 1.3068 2.3622 2.3622 2.9298 2.9298 3.9351 3.9351 3.9930 3.9930 4.4334 4.4334 4.7030 4.7030 4.9497 4.9497 5.1772 5.1772 5.2383 5.2383 5.6620 5.6620 5.7158 5.7158 6.1094 6.1094 6.4099 6.4099 6.4250 6.4250 6.6944 6.6944 6.8579 6.8579 7.0102 7.0102 7.0679 7.0679 7.2644 7.2644 7.4552 7.4552 7.5498 7.5498 7.9230 7.9230 8.3665 8.3665 8.9727 8.9727 12.4882 12.4882 12.9623 12.9623 13.1920 13.1920 13.4095 13.4095 14.0481 14.0481 14.1557 14.1557 k = 0.2273 0.2273 0.2273 ( 3923 PWs) bands (ev): -5.8867 -5.8867 -4.9480 -4.9480 1.0937 1.0937 1.3139 1.3139 2.4112 2.4112 2.8840 2.8840 3.9154 3.9154 3.9794 3.9794 4.4377 4.4377 4.7219 4.7219 4.9441 4.9441 5.1693 5.1693 5.2464 5.2464 5.6889 5.6889 5.6996 5.6996 6.0945 6.0945 6.3943 6.3943 6.4200 6.4200 6.6783 6.6783 6.8648 6.8648 7.0129 7.0129 7.0704 7.0704 7.2505 7.2505 7.4491 7.4491 7.5830 7.5830 7.9340 7.9340 8.3634 8.3634 8.9494 8.9494 12.5046 12.5046 13.0333 13.0333 13.0991 13.0991 13.4415 13.4415 14.0165 14.0165 14.1603 14.1603 k = 0.2364 0.2364 0.2364 ( 3911 PWs) bands (ev): -5.8730 -5.8730 -4.9621 -4.9621 1.0984 1.0984 1.3198 1.3198 2.4358 2.4358 2.8630 2.8630 3.9005 3.9005 3.9687 3.9687 4.4420 4.4420 4.7400 4.7400 4.9383 4.9383 5.1614 5.1614 5.2544 5.2544 5.6829 5.6829 5.7169 5.7169 6.0789 6.0789 6.3787 6.3787 6.4140 6.4140 6.6621 6.6621 6.8720 6.8720 7.0161 7.0161 7.0665 7.0665 7.2397 7.2397 7.4378 7.4378 7.6162 7.6162 7.9493 7.9493 8.3631 8.3631 8.9250 8.9250 12.5043 12.5043 12.9916 12.9916 13.0886 13.0886 13.4994 13.4994 13.9998 13.9998 14.1763 14.1763 k = 0.2455 0.2455 0.2455 ( 3914 PWs) bands (ev): -5.8625 -5.8625 -4.9715 -4.9715 1.1022 1.1022 1.3242 1.3242 2.4283 2.4283 2.8740 2.8740 3.8905 3.8905 3.9611 3.9611 4.4463 4.4463 4.7570 4.7570 4.9324 4.9324 5.1534 5.1534 5.2619 5.2619 5.6659 5.6659 5.7457 5.7457 6.0627 6.0627 6.3633 6.3633 6.4069 6.4069 6.6463 6.6463 6.8792 6.8792 7.0199 7.0199 7.0570 7.0570 7.2315 7.2315 7.4225 7.4225 7.6490 7.6490 7.9672 7.9672 8.3654 8.3654 8.8996 8.8996 12.4857 12.4857 12.8921 12.8921 13.1274 13.1274 13.5644 13.5644 13.9985 13.9985 14.2017 14.2017 k = 0.2545 0.2545 0.2545 ( 3917 PWs) bands (ev): -5.8555 -5.8555 -4.9760 -4.9760 1.1052 1.1052 1.3272 1.3272 2.3929 2.3929 2.9131 2.9131 3.8854 3.8854 3.9566 3.9566 4.4504 4.4504 4.7730 4.7730 4.9262 4.9262 5.1454 5.1454 5.2688 5.2688 5.6489 5.6489 5.7748 5.7748 6.0461 6.0461 6.3482 6.3482 6.3987 6.3987 6.6309 6.6309 6.8862 6.8862 7.0242 7.0242 7.0432 7.0432 7.2249 7.2249 7.4043 7.4043 7.6815 7.6815 7.9864 7.9864 8.3701 8.3701 8.8731 8.8731 12.4473 12.4473 12.8085 12.8085 13.1504 13.1504 13.6321 13.6321 14.0116 14.0116 14.2344 14.2344 k = 0.2636 0.2636 0.2636 ( 3911 PWs) bands (ev): -5.8521 -5.8521 -4.9754 -4.9754 1.1073 1.1073 1.3286 1.3286 2.3400 2.3400 2.9697 2.9697 3.8855 3.8855 3.9554 3.9554 4.4545 4.4545 4.7878 4.7878 4.9198 4.9198 5.1375 5.1375 5.2746 5.2746 5.6324 5.6324 5.8038 5.8038 6.0293 6.0293 6.3335 6.3335 6.3895 6.3895 6.6162 6.6162 6.8926 6.8926 7.0267 7.0267 7.0288 7.0288 7.2185 7.2185 7.3839 7.3839 7.7138 7.7138 8.0060 8.0060 8.3768 8.3768 8.8457 8.8457 12.3899 12.3899 12.7434 12.7434 13.1597 13.1597 13.7012 13.7012 14.0368 14.0368 14.2726 14.2726 k = 0.2727 0.2727 0.2727 ( 3923 PWs) bands (ev): -5.8525 -5.8525 -4.9697 -4.9697 1.1085 1.1085 1.3286 1.3286 2.2780 2.2780 3.0355 3.0355 3.8907 3.8907 3.9575 3.9575 4.4584 4.4584 4.8014 4.8014 4.9131 4.9131 5.1295 5.1295 5.2790 5.2790 5.6165 5.6165 5.8322 5.8322 6.0123 6.0123 6.3192 6.3192 6.3793 6.3793 6.6019 6.6019 6.8982 6.8982 7.0087 7.0087 7.0337 7.0337 7.2117 7.2117 7.3619 7.3619 7.7460 7.7460 8.0251 8.0251 8.3853 8.3853 8.8173 8.8173 12.3188 12.3188 12.6943 12.6943 13.1583 13.1583 13.7709 13.7709 14.0709 14.0709 14.3149 14.3149 k = 0.2818 0.2818 0.2818 ( 3929 PWs) bands (ev): -5.8563 -5.8563 -4.9592 -4.9592 1.1089 1.1089 1.3270 1.3270 2.2115 2.2115 3.1056 3.1056 3.9012 3.9012 3.9629 3.9629 4.4623 4.4623 4.8138 4.8138 4.9062 4.9062 5.1216 5.1216 5.2818 5.2818 5.6019 5.6019 5.8593 5.8593 5.9955 5.9955 6.3054 6.3054 6.3683 6.3683 6.5881 6.5881 6.9030 6.9030 6.9900 6.9900 7.0389 7.0389 7.2040 7.2040 7.3384 7.3384 7.7783 7.7783 8.0435 8.0435 8.3954 8.3954 8.7880 8.7880 12.2412 12.2412 12.6560 12.6560 13.1492 13.1492 13.8410 13.8410 14.1112 14.1112 14.3600 14.3600 k = 0.2909 0.2909 0.2909 ( 3929 PWs) bands (ev): -5.8633 -5.8633 -4.9442 -4.9442 1.1083 1.1083 1.3239 1.3239 2.1432 2.1432 3.1773 3.1773 3.9170 3.9170 3.9717 3.9717 4.4661 4.4661 4.8249 4.8249 4.8991 4.8991 5.1137 5.1137 5.2825 5.2825 5.5888 5.5888 5.8842 5.8842 5.9792 5.9792 6.2920 6.2920 6.3567 6.3567 6.5745 6.5745 6.9065 6.9065 6.9712 6.9712 7.0441 7.0441 7.1955 7.1955 7.3139 7.3139 7.8105 7.8105 8.0610 8.0610 8.4069 8.4069 8.7581 8.7581 12.1629 12.1629 12.6243 12.6243 13.1349 13.1349 13.9114 13.9114 14.1553 14.1553 14.4073 14.4073 k = 0.3000 0.3000 0.3000 ( 3920 PWs) bands (ev): -5.8732 -5.8732 -4.9252 -4.9252 1.1069 1.1069 1.3194 1.3194 2.0746 2.0746 3.2493 3.2493 3.9379 3.9379 3.9837 3.9837 4.4698 4.4698 4.8349 4.8349 4.8917 4.8917 5.1059 5.1059 5.2808 5.2808 5.5776 5.5776 5.9051 5.9051 5.9647 5.9647 6.2790 6.2790 6.3445 6.3445 6.5608 6.5608 6.9087 6.9087 6.9528 6.9528 7.0495 7.0495 7.1863 7.1863 7.2884 7.2884 7.8428 7.8428 8.0773 8.0773 8.4193 8.4193 8.7276 8.7276 12.0876 12.0876 12.5968 12.5968 13.1173 13.1173 13.9818 13.9818 14.2018 14.2018 14.4564 14.4564 k = 0.3091 0.3091 0.3091 ( 3932 PWs) bands (ev): -5.8854 -5.8854 -4.9027 -4.9027 1.1047 1.1047 1.3133 1.3133 2.0066 2.0066 3.3205 3.3205 3.9640 3.9640 3.9990 3.9990 4.4735 4.4735 4.8436 4.8436 4.8842 4.8842 5.0982 5.0982 5.2765 5.2765 5.5687 5.5687 5.9166 5.9166 5.9568 5.9568 6.2663 6.2663 6.3319 6.3319 6.5466 6.5466 6.9091 6.9091 6.9357 6.9357 7.0547 7.0547 7.1768 7.1768 7.2620 7.2620 7.8749 7.8749 8.0926 8.0926 8.4327 8.4327 8.6968 8.6968 12.0174 12.0174 12.5724 12.5724 13.0976 13.0976 14.0523 14.0523 14.2499 14.2499 14.5072 14.5072 k = 0.3182 0.3182 0.3182 ( 3938 PWs) bands (ev): -5.8995 -5.8995 -4.8773 -4.8773 1.1018 1.1018 1.3059 1.3059 1.9399 1.9399 3.3903 3.3903 3.9951 3.9951 4.0175 4.0175 4.4772 4.4772 4.8513 4.8513 4.8764 4.8764 5.0907 5.0907 5.2696 5.2696 5.5621 5.5621 5.9117 5.9117 5.9623 5.9623 6.2538 6.2538 6.3189 6.3189 6.5315 6.5315 6.9058 6.9058 6.9220 6.9220 7.0598 7.0598 7.1674 7.1674 7.2351 7.2351 7.9068 7.9068 8.1068 8.1068 8.4466 8.4466 8.6661 8.6661 11.9536 11.9536 12.5506 12.5506 13.0767 13.0767 14.1227 14.1227 14.2993 14.2993 14.5596 14.5596 k = 0.3273 0.3273 0.3273 ( 3932 PWs) bands (ev): -5.9150 -5.9150 -4.8496 -4.8496 1.0982 1.0982 1.2970 1.2970 1.8750 1.8750 3.4583 3.4583 4.0310 4.0310 4.0390 4.0390 4.4811 4.4811 4.8578 4.8578 4.8685 4.8685 5.0833 5.0833 5.2602 5.2602 5.5576 5.5576 5.8979 5.8979 5.9728 5.9728 6.2416 6.2416 6.3056 6.3056 6.5152 6.5152 6.8958 6.8958 6.9151 6.9151 7.0645 7.0645 7.1583 7.1583 7.2078 7.2078 7.9383 7.9383 8.1200 8.1200 8.4607 8.4607 8.6359 8.6359 11.8967 11.8967 12.5313 12.5313 13.0551 13.0551 14.1932 14.1932 14.3499 14.3499 14.6139 14.6139 k = 0.3364 0.3364 0.3364 ( 3944 PWs) bands (ev): -5.9315 -5.9315 -4.8202 -4.8202 1.0940 1.0940 1.2869 1.2869 1.8124 1.8124 3.5244 3.5244 4.0634 4.0634 4.0712 4.0712 4.4852 4.4852 4.8605 4.8605 4.8633 4.8633 5.0762 5.0762 5.2485 5.2485 5.5551 5.5551 5.8818 5.8818 5.9815 5.9815 6.2293 6.2293 6.2919 6.2919 6.4974 6.4974 6.8831 6.8831 6.9116 6.9116 7.0685 7.0685 7.1500 7.1500 7.1805 7.1805 7.9691 7.9691 8.1324 8.1324 8.4745 8.4745 8.6069 8.6069 11.8471 11.8471 12.5146 12.5146 13.0330 13.0330 14.2638 14.2638 14.4019 14.4019 14.6701 14.6701 k = 0.3455 0.3455 0.3455 ( 3935 PWs) bands (ev): -5.9486 -5.9486 -4.7895 -4.7895 1.0894 1.0894 1.2754 1.2754 1.7525 1.7525 3.5883 3.5883 4.0905 4.0905 4.1154 4.1154 4.4898 4.4898 4.8524 4.8524 4.8677 4.8677 5.0693 5.0693 5.2348 5.2348 5.5543 5.5543 5.8649 5.8649 5.9865 5.9865 6.2170 6.2170 6.2776 6.2776 6.4780 6.4780 6.8713 6.8713 6.9084 6.9084 7.0711 7.0711 7.1425 7.1425 7.1542 7.1542 7.9991 7.9991 8.1441 8.1441 8.4864 8.4864 8.5808 8.5808 11.8046 11.8046 12.5009 12.5009 13.0107 13.0107 14.3346 14.3346 14.4557 14.4557 14.7285 14.7285 k = 0.3545 0.3545 0.3545 ( 3930 PWs) bands (ev): -5.9659 -5.9659 -4.7580 -4.7580 1.0844 1.0844 1.2626 1.2626 1.6957 1.6957 3.6501 3.6501 4.1203 4.1203 4.1628 4.1628 4.4950 4.4950 4.8443 4.8443 4.8712 4.8712 5.0627 5.0627 5.2194 5.2194 5.5546 5.5546 5.8477 5.8477 5.9872 5.9872 6.2047 6.2047 6.2625 6.2625 6.4570 6.4570 6.8614 6.8614 6.9050 6.9050 7.0704 7.0704 7.1309 7.1309 7.1360 7.1360 8.0280 8.0280 8.1551 8.1551 8.4925 8.4925 8.5618 8.5618 11.7690 11.7690 12.4905 12.4905 12.9884 12.9884 14.4056 14.4056 14.5113 14.5113 14.7889 14.7889 k = 0.3636 0.3636 0.3636 ( 3930 PWs) bands (ev): -5.9832 -5.9832 -4.7262 -4.7262 1.0790 1.0790 1.2485 1.2485 1.6423 1.6423 3.7097 3.7097 4.1523 4.1523 4.2127 4.2127 4.5013 4.5013 4.8362 4.8362 4.8737 4.8737 5.0564 5.0564 5.2028 5.2028 5.5558 5.5558 5.8301 5.8301 5.9831 5.9831 6.1921 6.1921 6.2464 6.2464 6.4349 6.4349 6.8534 6.8534 6.9013 6.9013 7.0622 7.0622 7.1150 7.1150 7.1305 7.1305 8.0555 8.0555 8.1655 8.1655 8.4858 8.4858 8.5570 8.5570 11.7397 11.7397 12.4837 12.4837 12.9661 12.9661 14.4770 14.4770 14.5690 14.5690 14.8515 14.8515 k = 0.3727 0.3727 0.3727 ( 3936 PWs) bands (ev): -6.0003 -6.0003 -4.6945 -4.6945 1.0735 1.0735 1.2330 1.2330 1.5927 1.5927 3.7672 3.7672 4.1866 4.1866 4.2641 4.2641 4.5093 4.5093 4.8283 4.8283 4.8752 4.8752 5.0505 5.0505 5.1851 5.1851 5.5575 5.5575 5.8122 5.8122 5.9741 5.9741 6.1793 6.1793 6.2292 6.2292 6.4121 6.4121 6.8474 6.8474 6.8975 6.8975 7.0443 7.0443 7.1091 7.1091 7.1261 7.1261 8.0816 8.0816 8.1754 8.1754 8.4679 8.4679 8.5648 8.5648 11.7163 11.7163 12.4812 12.4812 12.9440 12.9440 14.5488 14.5488 14.6288 14.6288 14.9161 14.9161 k = 0.3818 0.3818 0.3818 ( 3942 PWs) bands (ev): -6.0169 -6.0169 -4.6633 -4.6633 1.0678 1.0678 1.2161 1.2161 1.5473 1.5473 3.8227 3.8227 4.2227 4.2227 4.3156 4.3156 4.5198 4.5198 4.8205 4.8205 4.8758 4.8758 5.0451 5.0451 5.1665 5.1665 5.5593 5.5593 5.7940 5.7940 5.9601 5.9601 6.1663 6.1663 6.2110 6.2110 6.3894 6.3894 6.8430 6.8430 6.8938 6.8938 7.0211 7.0211 7.1088 7.1088 7.1227 7.1227 8.1061 8.1061 8.1848 8.1848 8.4462 8.4462 8.5778 8.5778 11.6978 11.6978 12.4833 12.4833 12.9222 12.9222 14.6210 14.6210 14.6906 14.6906 14.9825 14.9825 k = 0.3909 0.3909 0.3909 ( 3936 PWs) bands (ev): -6.0328 -6.0328 -4.6329 -4.6329 1.0622 1.0622 1.1980 1.1980 1.5063 1.5063 3.8759 3.8759 4.2604 4.2604 4.3650 4.3650 4.5346 4.5346 4.8129 4.8129 4.8754 4.8754 5.0401 5.0401 5.1473 5.1473 5.5611 5.5611 5.7753 5.7753 5.9410 5.9410 6.1531 6.1531 6.1919 6.1919 6.3672 6.3672 6.8400 6.8400 6.8903 6.8903 6.9965 6.9965 7.1107 7.1107 7.1204 7.1204 8.1287 8.1287 8.1938 8.1938 8.4242 8.4242 8.5926 8.5926 11.6834 11.6834 12.4903 12.4903 12.9010 12.9010 14.6937 14.6937 14.7544 14.7544 15.0506 15.0506 k = 0.4000 0.4000 0.4000 ( 3930 PWs) bands (ev): -6.0478 -6.0478 -4.6037 -4.6037 1.0566 1.0566 1.1787 1.1787 1.4699 1.4699 3.9268 3.9268 4.2995 4.2995 4.4097 4.4097 4.5561 4.5561 4.8056 4.8056 4.8741 4.8741 5.0357 5.0357 5.1275 5.1275 5.5626 5.5626 5.7561 5.7561 5.9171 5.9171 6.1398 6.1398 6.1724 6.1724 6.3462 6.3462 6.8380 6.8380 6.8869 6.8869 6.9722 6.9722 7.1133 7.1133 7.1191 7.1191 8.1496 8.1496 8.2024 8.2024 8.4034 8.4034 8.6078 8.6078 11.6724 11.6724 12.5025 12.5025 12.8805 12.8805 14.7666 14.7666 14.8198 14.8198 15.1199 15.1199 k = 0.4091 0.4091 0.4091 ( 3924 PWs) bands (ev): -6.0619 -6.0619 -4.5759 -4.5759 1.0512 1.0512 1.1585 1.1585 1.4382 1.4382 3.9750 3.9750 4.3396 4.3396 4.4466 4.4466 4.5866 4.5866 4.7987 4.7987 4.8718 4.8718 5.0321 5.0321 5.1070 5.1070 5.5638 5.5638 5.7364 5.7364 5.8884 5.8884 6.1266 6.1266 6.1531 6.1531 6.3268 6.3268 6.8366 6.8366 6.8838 6.8838 6.9490 6.9490 7.1160 7.1160 7.1187 7.1187 8.1685 8.1685 8.2104 8.2104 8.3841 8.3841 8.6228 8.6228 11.6639 11.6639 12.5198 12.5198 12.8608 12.8608 14.8397 14.8397 14.8862 14.8862 15.1900 15.1900 k = 0.4182 0.4182 0.4182 ( 3936 PWs) bands (ev): -6.0750 -6.0750 -4.5498 -4.5498 1.0460 1.0460 1.1379 1.1379 1.4109 1.4109 4.0200 4.0200 4.3804 4.3804 4.4756 4.4756 4.6261 4.6261 4.7923 4.7923 4.8685 4.8685 5.0294 5.0294 5.0860 5.0860 5.5644 5.5644 5.7162 5.7162 5.8557 5.8557 6.1135 6.1135 6.1345 6.1345 6.3091 6.3091 6.8356 6.8356 6.8810 6.8810 6.9274 6.9274 7.1187 7.1187 7.1190 7.1190 8.1855 8.1855 8.2179 8.2179 8.3667 8.3667 8.6371 8.6371 11.6572 11.6572 12.5420 12.5420 12.8422 12.8422 14.9124 14.9124 14.9530 14.9530 15.2605 15.2605 k = 0.4273 0.4273 0.4273 ( 3933 PWs) bands (ev): -6.0869 -6.0869 -4.5258 -4.5258 1.0412 1.0412 1.1173 1.1173 1.3878 1.3878 4.0614 4.0614 4.4214 4.4214 4.4995 4.4995 4.6708 4.6708 4.7863 4.7863 4.8644 4.8644 5.0278 5.0278 5.0644 5.0644 5.5645 5.5645 5.6956 5.6956 5.8197 5.8197 6.1009 6.1009 6.1169 6.1169 6.2934 6.2934 6.8348 6.8348 6.8785 6.8785 6.9076 6.9076 7.1201 7.1201 7.1212 7.1212 8.2005 8.2005 8.2249 8.2249 8.3513 8.3513 8.6505 8.6505 11.6517 11.6517 12.5684 12.5684 12.8250 12.8250 14.9843 14.9843 15.0196 15.0196 15.3306 15.3306 k = 0.4364 0.4364 0.4364 ( 3921 PWs) bands (ev): -6.0975 -6.0975 -4.5040 -4.5040 1.0368 1.0368 1.0974 1.0974 1.3686 1.3686 4.0986 4.0986 4.4622 4.4622 4.5213 4.5213 4.7163 4.7163 4.7809 4.7809 4.8601 4.8601 5.0280 5.0280 5.0423 5.0423 5.5641 5.5641 5.6748 5.6748 5.7815 5.7815 6.0889 6.0889 6.1007 6.1007 6.2796 6.2796 6.8341 6.8341 6.8764 6.8764 6.8898 6.8898 7.1217 7.1217 7.1235 7.1235 8.2136 8.2136 8.2313 8.2313 8.3378 8.3378 8.6628 8.6628 11.6472 11.6472 12.5980 12.5980 12.8092 12.8092 15.0547 15.0547 15.0847 15.0847 15.3996 15.3996 k = 0.4455 0.4455 0.4455 ( 3915 PWs) bands (ev): -6.1068 -6.1068 -4.4846 -4.4846 1.0328 1.0328 1.0789 1.0789 1.3528 1.3528 4.1310 4.1310 4.5021 4.5021 4.5431 4.5431 4.7572 4.7572 4.7761 4.7761 4.8573 4.8573 5.0197 5.0197 5.0304 5.0304 5.5633 5.5633 5.6542 5.6542 5.7422 5.7422 6.0779 6.0779 6.0862 6.0862 6.2677 6.2677 6.8334 6.8334 6.8743 6.8743 6.8746 6.8746 7.1235 7.1235 7.1256 7.1256 8.2248 8.2248 8.2369 8.2369 8.3264 8.3264 8.6738 8.6738 11.6432 11.6432 12.6294 12.6294 12.7951 12.7951 15.1225 15.1225 15.1471 15.1471 15.4664 15.4664 k = 0.4545 0.4545 0.4545 ( 3918 PWs) bands (ev): -6.1148 -6.1148 -4.4679 -4.4679 1.0294 1.0294 1.0622 1.0622 1.3400 1.3400 4.1582 4.1582 4.5405 4.5405 4.5659 4.5659 4.7720 4.7720 4.7856 4.7856 4.8608 4.8608 4.9970 4.9970 5.0361 5.0361 5.5622 5.5622 5.6341 5.6341 5.7035 5.7035 6.0680 6.0680 6.0736 6.0736 6.2578 6.2578 6.8328 6.8328 6.8611 6.8611 6.8731 6.8731 7.1255 7.1255 7.1273 7.1273 8.2341 8.2341 8.2418 8.2418 8.3170 8.3170 8.6833 8.6833 11.6398 11.6398 12.6609 12.6609 12.7828 12.7828 15.1861 15.1861 15.2053 15.2053 15.5295 15.5295 k = 0.4636 0.4636 0.4636 ( 3915 PWs) bands (ev): -6.1214 -6.1214 -4.4540 -4.4540 1.0265 1.0265 1.0480 1.0480 1.3299 1.3299 4.1802 4.1802 4.5765 4.5765 4.5895 4.5895 4.7686 4.7686 4.7940 4.7940 4.8755 4.8755 4.9746 4.9746 5.0459 5.0459 5.5609 5.5609 5.6147 5.6147 5.6675 5.6675 6.0596 6.0596 6.0631 6.0631 6.2498 6.2498 6.8322 6.8322 6.8503 6.8503 6.8718 6.8718 7.1273 7.1273 7.1288 7.1288 8.2414 8.2414 8.2459 8.2459 8.3096 8.3096 8.6912 8.6912 11.6369 11.6369 12.6906 12.6906 12.7726 12.7726 15.2438 15.2438 15.2574 15.2574 15.5872 15.5872 k = 0.4727 0.4727 0.4727 ( 3912 PWs) bands (ev): -6.1266 -6.1266 -4.4430 -4.4430 1.0242 1.0242 1.0365 1.0365 1.3224 1.3224 4.1968 4.1968 4.6085 4.6085 4.6131 4.6131 4.7660 4.7660 4.7884 4.7884 4.8938 4.8938 4.9535 4.9535 5.0595 5.0595 5.5597 5.5597 5.5957 5.5957 5.6375 5.6375 6.0529 6.0529 6.0548 6.0548 6.2437 6.2437 6.8317 6.8317 6.8418 6.8418 6.8709 6.8709 7.1290 7.1290 7.1299 7.1299 8.2469 8.2469 8.2492 8.2492 8.3041 8.3041 8.6974 8.6974 11.6345 11.6345 12.7165 12.7165 12.7645 12.7645 15.2930 15.2930 15.3012 15.3012 15.6368 15.6368 k = 0.4818 0.4818 0.4818 ( 3912 PWs) bands (ev): -6.1303 -6.1303 -4.4351 -4.4351 1.0225 1.0225 1.0281 1.0281 1.3171 1.3171 4.2085 4.2085 4.6346 4.6346 4.6350 4.6350 4.7641 4.7641 4.7777 4.7777 4.9076 4.9076 4.9354 4.9354 5.0745 5.0745 5.5587 5.5587 5.5774 5.5774 5.6166 5.6166 6.0479 6.0479 6.0488 6.0488 6.2394 6.2394 6.8313 6.8313 6.8358 6.8358 6.8703 6.8703 7.1303 7.1303 7.1307 7.1307 8.2506 8.2506 8.2516 8.2516 8.3004 8.3004 8.7019 8.7019 11.6327 11.6327 12.7367 12.7367 12.7586 12.7586 15.3308 15.3308 15.3347 15.3347 15.6657 15.6657 k = 0.4909 0.4909 0.4909 ( 3912 PWs) bands (ev): -6.1325 -6.1325 -4.4303 -4.4303 1.0215 1.0215 1.0229 1.0229 1.3140 1.3140 4.2153 4.2153 4.6518 4.6518 4.6522 4.6522 4.7631 4.7631 4.7673 4.7673 4.9155 4.9155 4.9226 4.9226 5.0864 5.0864 5.5580 5.5580 5.5632 5.5632 5.6050 5.6050 6.0449 6.0449 6.0451 6.0451 6.2368 6.2368 6.8311 6.8311 6.8322 6.8322 6.8699 6.8699 7.1311 7.1311 7.1312 7.1312 8.2528 8.2528 8.2530 8.2530 8.2983 8.2983 8.7046 8.7046 11.6316 11.6316 12.7495 12.7495 12.7551 12.7551 15.3547 15.3547 15.3557 15.3557 15.6417 15.6417 k = 0.5000 0.5000 0.5000 ( 3912 PWs) bands (ev): -6.1333 -6.1333 -4.4287 -4.4287 1.0212 1.0212 1.0212 1.0212 1.3129 1.3129 4.2176 4.2176 4.6584 4.6584 4.6584 4.6584 4.7628 4.7628 4.7628 4.7628 4.9180 4.9180 4.9180 4.9180 5.0910 5.0910 5.5578 5.5578 5.5578 5.5578 5.6014 5.6014 6.0439 6.0439 6.0439 6.0439 6.2359 6.2359 6.8310 6.8310 6.8310 6.8310 6.8698 6.8698 7.1313 7.1313 7.1313 7.1313 8.2535 8.2535 8.2535 8.2535 8.2977 8.2977 8.7055 8.7055 11.6312 11.6312 12.7539 12.7539 12.7539 12.7539 15.3629 15.3629 15.3629 15.3629 15.6317 15.6317 k = 0.5000 0.5000 0.5000 ( 3912 PWs) bands (ev): -6.1333 -6.1333 -4.4287 -4.4287 1.0212 1.0212 1.0212 1.0212 1.3129 1.3129 4.2176 4.2176 4.6584 4.6584 4.6584 4.6584 4.7628 4.7628 4.7628 4.7628 4.9180 4.9180 4.9180 4.9180 5.0910 5.0910 5.5578 5.5578 5.5578 5.5578 5.6014 5.6014 6.0439 6.0439 6.0439 6.0439 6.2359 6.2359 6.8310 6.8310 6.8310 6.8310 6.8698 6.8698 7.1313 7.1313 7.1313 7.1313 8.2535 8.2535 8.2535 8.2535 8.2977 8.2977 8.7055 8.7055 11.6312 11.6312 12.7539 12.7539 12.7539 12.7539 15.3629 15.3629 15.3629 15.3629 15.6317 15.6317 k = 0.4889 0.5000 0.4889 ( 3912 PWs) bands (ev): -6.1325 -6.1325 -4.4303 -4.4303 1.0215 1.0215 1.0229 1.0229 1.3140 1.3140 4.2153 4.2153 4.6503 4.6503 4.6537 4.6537 4.7633 4.7633 4.7671 4.7671 4.9159 4.9159 4.9222 4.9222 5.0865 5.0865 5.5581 5.5581 5.5630 5.5630 5.6050 5.6050 6.0445 6.0445 6.0455 6.0455 6.2368 6.2368 6.8309 6.8309 6.8323 6.8323 6.8699 6.8699 7.1310 7.1310 7.1312 7.1312 8.2527 8.2527 8.2530 8.2530 8.2983 8.2983 8.7046 8.7046 11.6316 11.6316 12.7492 12.7492 12.7553 12.7553 15.3521 15.3521 15.3584 15.3584 15.6416 15.6416 k = 0.4778 0.5000 0.4778 ( 3912 PWs) bands (ev): -6.1303 -6.1303 -4.4351 -4.4351 1.0226 1.0226 1.0280 1.0280 1.3171 1.3171 4.2085 4.2085 4.6284 4.6284 4.6416 4.6416 4.7640 4.7640 4.7775 4.7775 4.9090 4.9090 4.9336 4.9336 5.0751 5.0751 5.5591 5.5591 5.5767 5.5767 5.6165 5.6165 6.0464 6.0464 6.0503 6.0503 6.2393 6.2393 6.8307 6.8307 6.8364 6.8364 6.8703 6.8703 7.1302 7.1302 7.1308 7.1308 8.2504 8.2504 8.2518 8.2518 8.3004 8.3004 8.7019 8.7019 11.6327 11.6327 12.7357 12.7357 12.7596 12.7596 15.3209 15.3209 15.3444 15.3444 15.6664 15.6664 k = 0.4667 0.5000 0.4667 ( 3912 PWs) bands (ev): -6.1266 -6.1266 -4.4429 -4.4429 1.0243 1.0243 1.0363 1.0363 1.3224 1.3224 4.1970 4.1970 4.5971 4.5971 4.6258 4.6258 4.7632 4.7632 4.7902 4.7902 4.8961 4.8961 4.9489 4.9489 5.0622 5.0622 5.5608 5.5608 5.5942 5.5942 5.6370 5.6370 6.0497 6.0497 6.0581 6.0581 6.2437 6.2437 6.8304 6.8304 6.8431 6.8431 6.8709 6.8709 7.1288 7.1288 7.1301 7.1301 8.2466 8.2466 8.2497 8.2497 8.3040 8.3040 8.6974 8.6974 11.6342 11.6342 12.7144 12.7144 12.7668 12.7668 15.2726 15.2726 15.3197 15.3197 15.6422 15.6422 k = 0.4556 0.5000 0.4556 ( 3922 PWs) bands (ev): -6.1215 -6.1215 -4.4539 -4.4539 1.0267 1.0267 1.0475 1.0475 1.3299 1.3299 4.1807 4.1807 4.5596 4.5596 4.6091 4.6091 4.7590 4.7590 4.8021 4.8021 4.8770 4.8770 4.9649 4.9649 5.0539 5.0539 5.5629 5.5629 5.6121 5.6121 5.6659 5.6659 6.0546 6.0546 6.0687 6.0687 6.2497 6.2497 6.8299 6.8299 6.8524 6.8524 6.8719 6.8719 7.1269 7.1269 7.1292 7.1292 8.2410 8.2410 8.2469 8.2469 8.3093 8.3093 8.6913 8.6913 11.6361 11.6361 12.6871 12.6871 12.7768 12.7768 15.2112 15.2112 15.2836 15.2836 15.6015 15.6015 k = 0.4444 0.5000 0.4444 ( 3928 PWs) bands (ev): -6.1149 -6.1149 -4.4678 -4.4678 1.0297 1.0297 1.0615 1.0615 1.3400 1.3400 4.1594 4.1594 4.5180 4.5180 4.5934 4.5934 4.7480 4.7480 4.8106 4.8106 4.8571 4.8571 4.9784 4.9784 5.0543 5.0543 5.5655 5.5655 5.6303 5.6303 5.6995 5.6995 6.0614 6.0614 6.0817 6.0817 6.2577 6.2577 6.8292 6.8292 6.8640 6.8640 6.8736 6.8736 7.1246 7.1246 7.1282 7.1282 8.2338 8.2338 8.2433 8.2433 8.3162 8.3162 8.6835 8.6835 11.6381 11.6381 12.6556 12.6556 12.7895 12.7895 15.1406 15.1406 15.2362 15.2362 15.5584 15.5584 k = 0.4333 0.5000 0.4333 ( 3924 PWs) bands (ev): -6.1069 -6.1069 -4.4845 -4.4845 1.0335 1.0335 1.0777 1.0777 1.3529 1.3529 4.1333 4.1333 4.4737 4.4737 4.5797 4.5797 4.7245 4.7245 4.8111 4.8111 4.8480 4.8480 4.9883 4.9883 5.0633 5.0633 5.5683 5.5683 5.6488 5.6488 5.7346 5.7346 6.0705 6.0705 6.0968 6.0968 6.2675 6.2675 6.8284 6.8284 6.8729 6.8729 6.8810 6.8810 7.1221 7.1221 7.1270 7.1270 8.2248 8.2248 8.2390 8.2390 8.3250 8.3250 8.6742 8.6742 11.6397 11.6397 12.6224 12.6224 12.8047 12.8047 15.0638 15.0638 15.1789 15.1789 15.5154 15.5154 k = 0.4222 0.5000 0.4222 ( 3926 PWs) bands (ev): -6.0975 -6.0975 -4.5039 -4.5039 1.0378 1.0378 1.0956 1.0956 1.3689 1.3689 4.1026 4.1026 4.4274 4.4274 4.5681 4.5681 4.6868 4.6868 4.8066 4.8066 4.8513 4.8513 4.9958 4.9958 5.0782 5.0782 5.5712 5.5712 5.6674 5.6674 5.7686 5.7686 6.0820 6.0820 6.1134 6.1134 6.2794 6.2794 6.8275 6.8275 6.8754 6.8754 6.8974 6.8974 7.1193 7.1193 7.1259 7.1259 8.2142 8.2142 8.2342 8.2342 8.3355 8.3355 8.6635 8.6635 11.6408 11.6408 12.5893 12.5893 12.8224 12.8224 14.9832 14.9832 15.1137 15.1137 15.4732 15.4732 k = 0.4111 0.5000 0.4111 ( 3922 PWs) bands (ev): -6.0867 -6.0867 -4.5258 -4.5258 1.0428 1.0428 1.1147 1.1147 1.3882 1.3882 4.0678 4.0678 4.3798 4.3798 4.5582 4.5582 4.6399 4.6399 4.8036 4.8036 4.8582 4.8582 5.0024 5.0024 5.0958 5.0958 5.5742 5.5742 5.6856 5.6856 5.7999 5.7999 6.0962 6.0962 6.1310 6.1310 6.2936 6.2936 6.8264 6.8264 6.8777 6.8777 6.9170 6.9170 7.1165 7.1165 7.1248 7.1248 8.2020 8.2020 8.2290 8.2290 8.3477 8.3477 8.6517 8.6517 11.6412 11.6412 12.5583 12.5583 12.8423 12.8423 14.9005 14.9005 15.0434 15.0434 15.4316 15.4316 k = 0.4000 0.5000 0.4000 ( 3922 PWs) bands (ev): -6.0747 -6.0747 -4.5501 -4.5501 1.0484 1.0484 1.1344 1.1344 1.4113 1.4113 4.0297 4.0297 4.3315 4.3315 4.5461 4.5461 4.5920 4.5920 4.8024 4.8024 4.8657 4.8657 5.0090 5.0090 5.1146 5.1146 5.5770 5.5770 5.7031 5.7031 5.8274 5.8274 6.1127 6.1127 6.1490 6.1490 6.3102 6.3102 6.8254 6.8254 6.8801 6.8801 6.9388 6.9388 7.1136 7.1136 7.1241 7.1241 8.1880 8.1880 8.2236 8.2236 8.3616 8.3616 8.6387 8.6387 11.6408 11.6408 12.5309 12.5309 12.8641 12.8641 14.8167 14.8167 14.9704 14.9704 15.3901 15.3901 k = 0.3889 0.5000 0.3889 ( 3930 PWs) bands (ev): -6.0614 -6.0614 -4.5765 -4.5765 1.0546 1.0546 1.1542 1.1542 1.4384 1.4384 3.9887 3.9887 4.2827 4.2827 4.5127 4.5127 4.5647 4.5647 4.8022 4.8022 4.8728 4.8728 5.0158 5.0158 5.1335 5.1335 5.5796 5.5796 5.7195 5.7195 5.8507 5.8507 6.1307 6.1307 6.1670 6.1670 6.3293 6.3293 6.8245 6.8245 6.8829 6.8829 6.9627 6.9627 7.1107 7.1107 7.1240 7.1240 8.1724 8.1724 8.2183 8.2183 8.3770 8.3770 8.6250 8.6250 11.6400 11.6400 12.5084 12.5084 12.8876 12.8876 14.7327 14.7327 14.8971 14.8971 15.3483 15.3483 k = 0.3778 0.5000 0.3778 ( 3930 PWs) bands (ev): -6.0468 -6.0468 -4.6048 -4.6048 1.0614 1.0614 1.1737 1.1737 1.4697 1.4697 3.9455 3.9455 4.2339 4.2339 4.4587 4.4587 4.5584 4.5584 4.8026 4.8026 4.8795 4.8795 5.0231 5.0231 5.1523 5.1523 5.5819 5.5819 5.7345 5.7345 5.8699 5.8699 6.1488 6.1488 6.1850 6.1850 6.3509 6.3509 6.8240 6.8240 6.8861 6.8861 6.9881 6.9881 7.1081 7.1081 7.1246 7.1246 8.1551 8.1551 8.2132 8.2132 8.3939 8.3939 8.6106 8.6106 11.6390 11.6390 12.4913 12.4913 12.9123 12.9123 14.6487 14.6487 14.8257 14.8257 15.3060 15.3060 k = 0.3667 0.5000 0.3667 ( 3926 PWs) bands (ev): -6.0312 -6.0312 -4.6349 -4.6349 1.0687 1.0687 1.1926 1.1926 1.5050 1.5050 3.9008 3.9008 4.1851 4.1851 4.4001 4.4001 4.5577 4.5577 4.8034 4.8034 4.8859 4.8859 5.0308 5.0308 5.1707 5.1707 5.5839 5.5839 5.7480 5.7480 5.8854 5.8854 6.1651 6.1651 6.2031 6.2031 6.3745 6.3745 6.8241 6.8241 6.8895 6.8895 7.0146 7.0146 7.1059 7.1059 7.1261 7.1261 8.1359 8.1359 8.2088 8.2088 8.4120 8.4120 8.5960 8.5960 11.6388 11.6388 12.4800 12.4800 12.9379 12.9379 14.5650 14.5650 14.7581 14.7581 15.2631 15.2631 k = 0.3556 0.5000 0.3556 ( 3930 PWs) bands (ev): -6.0144 -6.0144 -4.6665 -4.6665 1.0765 1.0765 1.2107 1.2107 1.5442 1.5442 3.8551 3.8551 4.1367 4.1367 4.3404 4.3404 4.5594 4.5594 4.8043 4.8043 4.8919 4.8919 5.0389 5.0389 5.1887 5.1887 5.5856 5.5856 5.7598 5.7598 5.8981 5.8981 6.1784 6.1784 6.2215 6.2215 6.3993 6.3993 6.8253 6.8253 6.8933 6.8933 7.0409 7.0409 7.1050 7.1050 7.1288 7.1288 8.1149 8.1149 8.2052 8.2052 8.4311 8.4311 8.5813 8.5813 11.6402 11.6402 12.4744 12.4744 12.9638 12.9638 14.4816 14.4816 14.6959 14.6959 15.2197 15.2197 k = 0.3444 0.5000 0.3444 ( 3918 PWs) bands (ev): -5.9966 -5.9966 -4.6994 -4.6994 1.0849 1.0849 1.2281 1.2281 1.5871 1.5871 3.8088 3.8088 4.0888 4.0888 4.2805 4.2805 4.5628 4.5628 4.8052 4.8052 4.8977 4.8977 5.0473 5.0473 5.2063 5.2063 5.5868 5.5868 5.7700 5.7700 5.9085 5.9085 6.1882 6.1882 6.2399 6.2399 6.4242 6.4242 6.8277 6.8277 6.8973 6.8973 7.0639 7.0639 7.1084 7.1084 7.1329 7.1329 8.0920 8.0920 8.2029 8.2029 8.4511 8.4511 8.5668 8.5668 11.6443 11.6443 12.4743 12.4743 12.9896 12.9896 14.3986 14.3986 14.6406 14.6406 15.1758 15.1758 k = 0.3333 0.5000 0.3333 ( 3904 PWs) bands (ev): -5.9779 -5.9779 -4.7333 -4.7333 1.0937 1.0937 1.2448 1.2448 1.6332 1.6332 3.7622 3.7622 4.0414 4.0414 4.2210 4.2210 4.5674 4.5674 4.8061 4.8061 4.9032 4.9032 5.0561 5.0561 5.2236 5.2236 5.5877 5.5877 5.7784 5.7784 5.9171 5.9171 6.1945 6.1945 6.2579 6.2579 6.4479 6.4479 6.8317 6.8317 6.9015 6.9015 7.0765 7.0765 7.1220 7.1220 7.1392 7.1392 8.0673 8.0673 8.2020 8.2020 8.4716 8.4716 8.5530 8.5530 11.6520 11.6520 12.4791 12.4791 13.0147 13.0147 14.3160 14.3160 14.5932 14.5932 15.1316 15.1316 k = 0.3222 0.5000 0.3222 ( 3920 PWs) bands (ev): -5.9583 -5.9583 -4.7682 -4.7682 1.1030 1.1030 1.2608 1.2608 1.6821 1.6821 3.7158 3.7158 3.9949 3.9949 4.1621 4.1621 4.5730 4.5730 4.8069 4.8069 4.9087 4.9087 5.0650 5.0650 5.2406 5.2406 5.5881 5.5881 5.7851 5.7851 5.9242 5.9242 6.1980 6.1980 6.2749 6.2749 6.4694 6.4694 6.8371 6.8371 6.9056 6.9056 7.0793 7.0793 7.1384 7.1384 7.1547 7.1547 8.0409 8.0409 8.2028 8.2028 8.4924 8.4924 8.5399 8.5399 11.6645 11.6645 12.4884 12.4884 13.0389 13.0389 14.2342 14.2342 14.5547 14.5547 15.0871 15.0871 k = 0.3111 0.5000 0.3111 ( 3912 PWs) bands (ev): -5.9379 -5.9379 -4.8037 -4.8037 1.1128 1.1128 1.2763 1.2763 1.7334 1.7334 3.6697 3.6697 3.9491 3.9491 4.1040 4.1040 4.5794 4.5794 4.8076 4.8076 4.9142 4.9142 5.0742 5.0742 5.2574 5.2574 5.5882 5.5882 5.7901 5.7901 5.9300 5.9300 6.1992 6.1992 6.2908 6.2908 6.4881 6.4881 6.8439 6.8439 6.9094 6.9094 7.0786 7.0786 7.1471 7.1471 7.1833 7.1833 8.0130 8.0130 8.2055 8.2055 8.5131 8.5131 8.5281 8.5281 11.6826 11.6826 12.5016 12.5016 13.0617 13.0617 14.1535 14.1535 14.5256 14.5256 15.0427 15.0427 k = 0.3000 0.5000 0.3000 ( 3918 PWs) bands (ev): -5.9168 -5.9168 -4.8397 -4.8397 1.1229 1.1229 1.2914 1.2914 1.7866 1.7866 3.6243 3.6243 3.9043 3.9043 4.0470 4.0470 4.5865 4.5865 4.8080 4.8080 4.9197 4.9197 5.0835 5.0835 5.2739 5.2739 5.5880 5.5880 5.7936 5.7936 5.9343 5.9343 6.1986 6.1986 6.3051 6.3051 6.5039 6.5039 6.8515 6.8515 6.9127 6.9127 7.0771 7.0771 7.1543 7.1543 7.2158 7.2158 7.9842 7.9842 8.2100 8.2100 8.5174 8.5174 8.5337 8.5337 11.7070 11.7070 12.5181 12.5181 13.0830 13.0830 14.0742 14.0742 14.5060 14.5060 14.9984 14.9984 k = 0.2889 0.5000 0.2889 ( 3914 PWs) bands (ev): -5.8951 -5.8951 -4.8760 -4.8760 1.1335 1.1335 1.3060 1.3060 1.8414 1.8414 3.5796 3.5796 3.8604 3.8604 3.9912 3.9912 4.5941 4.5941 4.8083 4.8083 4.9253 4.9253 5.0929 5.0929 5.2902 5.2902 5.5874 5.5874 5.7956 5.7956 5.9370 5.9370 6.1970 6.1970 6.3178 6.3178 6.5170 6.5170 6.8594 6.8594 6.9152 6.9152 7.0754 7.0754 7.1609 7.1609 7.2500 7.2500 7.9549 7.9549 8.2163 8.2163 8.5085 8.5085 8.5537 8.5537 11.7383 11.7383 12.5376 12.5376 13.1029 13.1029 13.9967 13.9967 14.4960 14.4960 14.9545 14.9545 k = 0.2778 0.5000 0.2778 ( 3930 PWs) bands (ev): -5.8729 -5.8729 -4.9124 -4.9124 1.1444 1.1444 1.3203 1.3203 1.8972 1.8972 3.5359 3.5359 3.8176 3.8176 3.9367 3.9367 4.6021 4.6021 4.8083 4.8083 4.9312 4.9312 5.1024 5.1024 5.3063 5.3063 5.5866 5.5866 5.7962 5.7962 5.9380 5.9380 6.1949 6.1949 6.3287 6.3287 6.5280 6.5280 6.8670 6.8670 6.9165 6.9165 7.0740 7.0740 7.1666 7.1666 7.2851 7.2851 7.9260 7.9260 8.2243 8.2243 8.5014 8.5014 8.5730 8.5730 11.7767 11.7767 12.5597 12.5597 13.1215 13.1215 13.9212 13.9212 14.4951 14.4951 14.9110 14.9110 k = 0.2667 0.5000 0.2667 ( 3924 PWs) bands (ev): -5.8503 -5.8503 -4.9487 -4.9487 1.1557 1.1557 1.3342 1.3342 1.9538 1.9538 3.4933 3.4933 3.7759 3.7759 3.8838 3.8838 4.6103 4.6103 4.8081 4.8081 4.9374 4.9374 5.1118 5.1118 5.3221 5.3221 5.5856 5.5856 5.7955 5.7955 5.9371 5.9371 6.1931 6.1931 6.3377 6.3377 6.5374 6.5374 6.8738 6.8738 6.9166 6.9166 7.0728 7.0728 7.1711 7.1711 7.3202 7.3202 7.8986 7.8986 8.2337 8.2337 8.4962 8.4962 8.5914 8.5914 11.8225 11.8225 12.5841 12.5841 13.1395 13.1395 13.8481 13.8481 14.5029 14.5029 14.8684 14.8684 k = 0.2556 0.5000 0.2556 ( 3924 PWs) bands (ev): -5.8273 -5.8273 -4.9847 -4.9847 1.1673 1.1673 1.3478 1.3478 2.0107 2.0107 3.4518 3.4518 3.7353 3.7353 3.8325 3.8325 4.6186 4.6186 4.8075 4.8075 4.9440 4.9440 5.1213 5.1213 5.3376 5.3376 5.5843 5.5843 5.7934 5.7934 5.9342 5.9342 6.1923 6.1923 6.3448 6.3448 6.5457 6.5457 6.8796 6.8796 6.9154 6.9154 7.0715 7.0715 7.1742 7.1742 7.3537 7.3537 7.8743 7.8743 8.2441 8.2441 8.4932 8.4932 8.6088 8.6088 11.8756 11.8756 12.6105 12.6105 13.1575 13.1575 13.7778 13.7778 14.5183 14.5183 14.8267 14.8267 k = 0.2444 0.5000 0.2444 ( 3924 PWs) bands (ev): -5.8042 -5.8042 -5.0203 -5.0203 1.1793 1.1793 1.3611 1.3611 2.0677 2.0677 3.4117 3.4117 3.6959 3.6959 3.7829 3.7829 4.6269 4.6269 4.8065 4.8065 4.9511 4.9511 5.1306 5.1306 5.3527 5.3527 5.5829 5.5829 5.7900 5.7900 5.9295 5.9295 6.1927 6.1927 6.3502 6.3502 6.5532 6.5532 6.8841 6.8841 6.9128 6.9128 7.0697 7.0697 7.1762 7.1762 7.3838 7.3838 7.8550 7.8550 8.2551 8.2551 8.4922 8.4922 8.6251 8.6251 11.9358 11.9358 12.6386 12.6386 13.1762 13.1762 13.7104 13.7104 14.5403 14.5403 14.7865 14.7865 k = 0.2333 0.5000 0.2333 ( 3928 PWs) bands (ev): -5.7810 -5.7810 -5.0553 -5.0553 1.1915 1.1915 1.3740 1.3740 2.1242 2.1242 3.3728 3.3728 3.6576 3.6576 3.7354 3.7354 4.6351 4.6351 4.8053 4.8053 4.9588 4.9588 5.1399 5.1399 5.3674 5.3674 5.5814 5.5814 5.7852 5.7852 5.9234 5.9234 6.1948 6.1948 6.3538 6.3538 6.5602 6.5602 6.8873 6.8873 6.9090 6.9090 7.0664 7.0664 7.1778 7.1778 7.4084 7.4084 7.8428 7.8428 8.2663 8.2663 8.4935 8.4935 8.6403 8.6403 12.0029 12.0029 12.6682 12.6682 13.1964 13.1964 13.6464 13.6464 14.5670 14.5670 14.7485 14.7485 k = 0.2222 0.5000 0.2222 ( 3924 PWs) bands (ev): -5.7578 -5.7578 -5.0896 -5.0896 1.2041 1.2041 1.3864 1.3864 2.1801 2.1801 3.3353 3.3353 3.6203 3.6203 3.6899 3.6899 4.6430 4.6430 4.8036 4.8036 4.9672 4.9672 5.1490 5.1490 5.3816 5.3816 5.5797 5.5797 5.7790 5.7790 5.9162 5.9162 6.1985 6.1985 6.3559 6.3559 6.5666 6.5666 6.8890 6.8890 6.9042 6.9042 7.0607 7.0607 7.1797 7.1797 7.4253 7.4253 7.8399 7.8399 8.2773 8.2773 8.4970 8.4970 8.6544 8.6544 12.0765 12.0765 12.6991 12.6991 13.2191 13.2191 13.5859 13.5859 14.5949 14.5949 14.7154 14.7154 k = 0.2111 0.5000 0.2111 ( 3920 PWs) bands (ev): -5.7348 -5.7348 -5.1230 -5.1230 1.2169 1.2169 1.3984 1.3984 2.2350 2.2350 3.2992 3.2992 3.5842 3.5842 3.6469 3.6469 4.6506 4.6506 4.8016 4.8016 4.9764 4.9764 5.1580 5.1580 5.3950 5.3950 5.5777 5.5777 5.7717 5.7717 5.9087 5.9087 6.2039 6.2039 6.3568 6.3568 6.5724 6.5724 6.8892 6.8892 6.8988 6.8988 7.0516 7.0516 7.1828 7.1828 7.4334 7.4334 7.8473 7.8473 8.2879 8.2879 8.5026 8.5026 8.6674 8.6674 12.1561 12.1561 12.7310 12.7310 13.2450 13.2450 13.5293 13.5293 14.6127 14.6127 14.6975 14.6975 k = 0.2000 0.5000 0.2000 ( 3928 PWs) bands (ev): -5.7120 -5.7120 -5.1555 -5.1555 1.2300 1.2300 1.4098 1.4098 2.2885 2.2885 3.2645 3.2645 3.5492 3.5492 3.6063 3.6063 4.6578 4.6578 4.7991 4.7991 4.9864 4.9864 5.1667 5.1667 5.4077 5.4077 5.5754 5.5754 5.7635 5.7635 5.9014 5.9014 6.2108 6.2108 6.3565 6.3565 6.5775 6.5775 6.8871 6.8871 6.8937 6.8937 7.0385 7.0385 7.1875 7.1875 7.4331 7.4331 7.8646 7.8646 8.2978 8.2978 8.5101 8.5101 8.6793 8.6793 12.2410 12.2410 12.7637 12.7637 13.2747 13.2747 13.4770 13.4770 14.6021 14.6021 14.7123 14.7123 k = 0.1889 0.5000 0.1889 ( 3924 PWs) bands (ev): -5.6895 -5.6895 -5.1868 -5.1868 1.2433 1.2433 1.4207 1.4207 2.3403 2.3403 3.2312 3.2312 3.5152 3.5152 3.5685 3.5685 4.6645 4.6645 4.7963 4.7963 4.9973 4.9973 5.1752 5.1752 5.4194 5.4194 5.5726 5.5726 5.7550 5.7550 5.8947 5.8947 6.2189 6.2189 6.3555 6.3555 6.5816 6.5816 6.8816 6.8816 6.8903 6.8903 7.0213 7.0213 7.1939 7.1939 7.4263 7.4263 7.8899 7.8899 8.3068 8.3068 8.5195 8.5195 8.6903 8.6903 12.3305 12.3305 12.7968 12.7968 13.3085 13.3085 13.4297 13.4297 14.5743 14.5743 14.7474 14.7474 k = 0.1778 0.5000 0.1778 ( 3924 PWs) bands (ev): -5.6676 -5.6676 -5.2169 -5.2169 1.2568 1.2568 1.4310 1.4310 2.3901 2.3901 3.1992 3.1992 3.4825 3.4825 3.5335 3.5335 4.6706 4.6706 4.7930 4.7930 5.0090 5.0090 5.1834 5.1834 5.4301 5.4301 5.5689 5.5689 5.7468 5.7468 5.8888 5.8888 6.2281 6.2281 6.3539 6.3539 6.5846 6.5846 6.8742 6.8742 6.8875 6.8875 7.0006 7.0006 7.2016 7.2016 7.4150 7.4150 7.9208 7.9208 8.3149 8.3149 8.5304 8.5304 8.7004 8.7004 12.4240 12.4240 12.8299 12.8299 13.3440 13.3440 13.3906 13.3906 14.5426 14.5426 14.7885 14.7885 k = 0.1667 0.5000 0.1667 ( 3938 PWs) bands (ev): -5.6463 -5.6463 -5.2457 -5.2457 1.2705 1.2705 1.4405 1.4405 2.4376 2.4376 3.1685 3.1685 3.4513 3.4513 3.5012 3.5012 4.6762 4.6762 4.7894 4.7894 5.0215 5.0215 5.1912 5.1912 5.4397 5.4397 5.5641 5.5641 5.7399 5.7399 5.8838 5.8838 6.2381 6.2381 6.3518 6.3518 6.5864 6.5864 6.8658 6.8658 6.8842 6.8842 6.9771 6.9771 7.2103 7.2103 7.4014 7.4014 7.9550 7.9550 8.3218 8.3218 8.5428 8.5428 8.7097 8.7097 12.5202 12.5202 12.8629 12.8629 13.3412 13.3412 13.4004 13.4004 14.5105 14.5105 14.8304 14.8304 k = 0.1556 0.5000 0.1556 ( 3932 PWs) bands (ev): -5.6257 -5.6257 -5.2730 -5.2730 1.2843 1.2843 1.4492 1.4492 2.4826 2.4826 3.1391 3.1391 3.4219 3.4219 3.4717 3.4717 4.6812 4.6812 4.7855 4.7855 5.0347 5.0347 5.1988 5.1988 5.4480 5.4480 5.5579 5.5579 5.7351 5.7351 5.8796 5.8796 6.2487 6.2487 6.3494 6.3494 6.5867 6.5867 6.8564 6.8564 6.8803 6.8803 6.9519 6.9519 7.2193 7.2193 7.3868 7.3868 7.9908 7.9908 8.3277 8.3277 8.5564 8.5564 8.7183 8.7183 12.6181 12.6181 12.8956 12.8956 13.3118 13.3118 13.4479 13.4479 14.4788 14.4788 14.8683 14.8683 k = 0.1444 0.5000 0.1444 ( 3934 PWs) bands (ev): -5.6059 -5.6059 -5.2988 -5.2988 1.2982 1.2982 1.4571 1.4571 2.5248 2.5248 3.1107 3.1107 3.3948 3.3948 3.4446 3.4446 4.6857 4.6857 4.7813 4.7813 5.0485 5.0485 5.2058 5.2058 5.4552 5.4552 5.5503 5.5503 5.7329 5.7329 5.8761 5.8761 6.2598 6.2598 6.3469 6.3469 6.5854 6.5854 6.8457 6.8457 6.8759 6.8759 6.9266 6.9266 7.2284 7.2284 7.3724 7.3724 8.0268 8.0268 8.3324 8.3324 8.5711 8.5711 8.7264 8.7264 12.7157 12.7157 12.9280 12.9280 13.2870 13.2870 13.5028 13.5028 14.4479 14.4479 14.8883 14.8883 k = 0.1333 0.5000 0.1333 ( 3934 PWs) bands (ev): -5.5871 -5.5871 -5.3231 -5.3231 1.3122 1.3122 1.4640 1.4640 2.5640 2.5640 3.0835 3.0835 3.3703 3.3703 3.4198 3.4198 4.6897 4.6897 4.7768 4.7768 5.0627 5.0627 5.2124 5.2124 5.4611 5.4611 5.5413 5.5413 5.7337 5.7337 5.8732 5.8732 6.2711 6.2711 6.3444 6.3444 6.5826 6.5826 6.8326 6.8326 6.8707 6.8707 6.9032 6.9032 7.2372 7.2372 7.3587 7.3587 8.0621 8.0621 8.3359 8.3359 8.5868 8.5868 8.7339 8.7339 12.8099 12.8099 12.9609 12.9609 13.2701 13.2701 13.5627 13.5627 14.4176 14.4176 14.8497 14.8497 k = 0.1222 0.5000 0.1222 ( 3930 PWs) bands (ev): -5.5694 -5.5694 -5.3456 -5.3456 1.3262 1.3262 1.4700 1.4700 2.6000 2.6000 3.0573 3.0573 3.3487 3.3487 3.3973 3.3973 4.6932 4.6932 4.7721 4.7721 5.0772 5.0772 5.2184 5.2184 5.4659 5.4659 5.5313 5.5313 5.7373 5.7373 5.8708 5.8708 6.2824 6.2824 6.3420 6.3420 6.5782 6.5782 6.8156 6.8156 6.8646 6.8646 6.8843 6.8843 7.2454 7.2454 7.3461 7.3461 8.0960 8.0960 8.3383 8.3383 8.6033 8.6033 8.7409 8.7409 12.8942 12.8942 12.9970 12.9970 13.2641 13.2641 13.6267 13.6267 14.3876 14.3876 14.7539 14.7539 k = 0.1111 0.5000 0.1111 ( 3934 PWs) bands (ev): -5.5528 -5.5528 -5.3665 -5.3665 1.3401 1.3401 1.4748 1.4748 2.6328 2.6328 3.0320 3.0320 3.3302 3.3302 3.3768 3.3768 4.6964 4.6964 4.7673 4.7673 5.0917 5.0917 5.2237 5.2237 5.4696 5.4696 5.5210 5.5210 5.7434 5.7434 5.8688 5.8688 6.2935 6.2935 6.3398 6.3398 6.5725 6.5725 6.7944 6.7944 6.8571 6.8571 6.8717 6.8717 7.2530 7.2530 7.3348 7.3348 8.1279 8.1279 8.3394 8.3394 8.6203 8.6203 8.7474 8.7474 12.9578 12.9578 13.0407 13.0407 13.2744 13.2744 13.6937 13.6937 14.3569 14.3569 14.6455 14.6455 k = 0.1000 0.5000 0.1000 ( 3926 PWs) bands (ev): -5.5374 -5.5374 -5.3855 -5.3855 1.3539 1.3539 1.4786 1.4786 2.6624 2.6624 3.0077 3.0077 3.3149 3.3149 3.3584 3.3584 4.6992 4.6992 4.7624 4.7624 5.1062 5.1062 5.2282 5.2282 5.4725 5.4725 5.5108 5.5108 5.7516 5.7516 5.8670 5.8670 6.3040 6.3040 6.3380 6.3380 6.5656 6.5656 6.7701 6.7701 6.8494 6.8494 6.8636 6.8636 7.2597 7.2597 7.3248 7.3248 8.1575 8.1575 8.3396 8.3396 8.6376 8.6376 8.7534 8.7534 12.9978 12.9978 13.0860 13.0860 13.3086 13.3086 13.7625 13.7625 14.3238 14.3238 14.5413 14.5413 k = 0.0889 0.5000 0.0889 ( 3932 PWs) bands (ev): -5.5235 -5.5235 -5.4026 -5.4026 1.3674 1.3674 1.4812 1.4812 2.6889 2.6889 2.9843 2.9843 3.3025 3.3025 3.3420 3.3420 4.7018 4.7018 4.7574 4.7574 5.1204 5.1204 5.2316 5.2316 5.4744 5.4744 5.5013 5.5013 5.7615 5.7615 5.8653 5.8653 6.3133 6.3133 6.3366 6.3366 6.5584 6.5584 6.7448 6.7448 6.8426 6.8426 6.8575 6.8575 7.2656 7.2656 7.3162 7.3162 8.1846 8.1846 8.3387 8.3387 8.6550 8.6550 8.7588 8.7588 13.0251 13.0251 13.1187 13.1187 13.3684 13.3684 13.8316 13.8316 14.2843 14.2843 14.4497 14.4497 k = 0.0778 0.5000 0.0778 ( 3940 PWs) bands (ev): -5.5109 -5.5109 -5.4179 -5.4179 1.3807 1.3807 1.4825 1.4825 2.7125 2.7125 2.9619 2.9619 3.2931 3.2931 3.3276 3.3276 4.7043 4.7043 4.7525 4.7525 5.1341 5.1341 5.2339 5.2339 5.4756 5.4756 5.4928 5.4928 5.7723 5.7723 5.8636 5.8636 6.3208 6.3208 6.3360 6.3360 6.5514 6.5514 6.7196 6.7196 6.8372 6.8372 6.8522 6.8522 7.2705 7.2705 7.3090 7.3090 8.2089 8.2089 8.3370 8.3370 8.6721 8.6721 8.7634 8.7634 13.0471 13.0471 13.1394 13.1394 13.4443 13.4443 13.8988 13.8988 14.2326 14.2326 14.3786 14.3786 k = 0.0667 0.5000 0.0667 ( 3944 PWs) bands (ev): -5.4999 -5.4999 -5.4312 -5.4312 1.3936 1.3936 1.4826 1.4826 2.7336 2.7336 2.9404 2.9404 3.2862 3.2862 3.3150 3.3150 4.7067 4.7067 4.7477 4.7477 5.1474 5.1474 5.2349 5.2349 5.4762 5.4762 5.4857 5.4857 5.7838 5.7838 5.8619 5.8619 6.3255 6.3255 6.3366 6.3366 6.5458 6.5458 6.6952 6.6952 6.8329 6.8329 6.8473 6.8473 7.2747 7.2747 7.3031 7.3031 8.2305 8.2305 8.3346 8.3346 8.6885 8.6885 8.7671 8.7671 13.0665 13.0665 13.1539 13.1539 13.5257 13.5257 13.9611 13.9611 14.1698 14.1698 14.3294 14.3294 k = 0.0556 0.5000 0.0556 ( 3936 PWs) bands (ev): -5.4904 -5.4904 -5.4425 -5.4425 1.4060 1.4060 1.4815 1.4815 2.7527 2.7527 2.9200 2.9200 3.2814 3.2814 3.3044 3.3044 4.7091 4.7091 4.7430 4.7430 5.1600 5.1600 5.2345 5.2345 5.4762 5.4762 5.4802 5.4802 5.7955 5.7955 5.8600 5.8600 6.3275 6.3275 6.3383 6.3383 6.5426 6.5426 6.6720 6.6720 6.8298 6.8298 6.8429 6.8429 7.2780 7.2780 7.2983 7.2983 8.2493 8.2493 8.3317 8.3317 8.7041 8.7041 8.7697 8.7697 13.0849 13.0849 13.1647 13.1647 13.6057 13.6057 14.0098 14.0098 14.1121 14.1121 14.2940 14.2940 k = 0.0444 0.5000 0.0444 ( 3940 PWs) bands (ev): -5.4826 -5.4826 -5.4518 -5.4518 1.4178 1.4178 1.4790 1.4790 2.7701 2.7701 2.9006 2.9006 3.2784 3.2784 3.2956 3.2956 4.7115 4.7115 4.7385 4.7385 5.1718 5.1718 5.2326 5.2326 5.4753 5.4753 5.4767 5.4767 5.8067 5.8067 5.8578 5.8578 6.3281 6.3281 6.3392 6.3392 6.5426 6.5426 6.6502 6.6502 6.8276 6.8276 6.8388 6.8388 7.2806 7.2806 7.2945 7.2945 8.2654 8.2654 8.3281 8.3281 8.7185 8.7185 8.7710 8.7710 13.1030 13.1030 13.1723 13.1723 13.6802 13.6802 14.0052 14.0052 14.1053 14.1053 14.2654 14.2654 k = 0.0333 0.5000 0.0333 ( 3940 PWs) bands (ev): -5.4765 -5.4765 -5.4591 -5.4591 1.4289 1.4289 1.4753 1.4753 2.7863 2.7863 2.8822 2.8822 3.2767 3.2767 3.2886 3.2886 4.7141 4.7141 4.7342 4.7342 5.1829 5.1829 5.2292 5.2292 5.4734 5.4734 5.4753 5.4753 5.8173 5.8173 5.8551 5.8551 6.3286 6.3286 6.3387 6.3387 6.5464 6.5464 6.6297 6.6297 6.8263 6.8263 6.8352 6.8352 7.2827 7.2827 7.2916 7.2916 8.2790 8.2790 8.3241 8.3241 8.7314 8.7314 8.7707 8.7707 13.1207 13.1207 13.1766 13.1766 13.7458 13.7458 13.9609 13.9609 14.1386 14.1386 14.2408 14.2408 k = 0.0222 0.5000 0.0222 ( 3948 PWs) bands (ev): -5.4721 -5.4721 -5.4643 -5.4643 1.4391 1.4391 1.4704 1.4704 2.8018 2.8018 2.8649 2.8649 3.2760 3.2760 3.2834 3.2834 4.7169 4.7169 4.7302 4.7302 5.1932 5.1932 5.2243 5.2243 5.4722 5.4722 5.4742 5.4742 5.8268 5.8268 5.8517 5.8517 6.3294 6.3294 6.3370 6.3370 6.5537 6.5537 6.6106 6.6106 6.8260 6.8260 6.8321 6.8321 7.2842 7.2842 7.2895 7.2895 8.2904 8.2904 8.3195 8.3195 8.7426 8.7426 8.7689 8.7689 13.1375 13.1375 13.1768 13.1768 13.7995 13.7995 13.9203 13.9203 14.1692 14.1692 14.2202 14.2202 k = 0.0111 0.5000 0.0111 ( 3948 PWs) bands (ev): -5.4694 -5.4694 -5.4675 -5.4675 1.4485 1.4485 1.4642 1.4642 2.8171 2.8171 2.8483 2.8483 3.2763 3.2763 3.2797 3.2797 4.7198 4.7198 4.7265 4.7265 5.2025 5.2025 5.2182 5.2182 5.4719 5.4719 5.4732 5.4732 5.8350 5.8350 5.8473 5.8473 6.3307 6.3307 6.3348 6.3348 6.5643 6.5643 6.5932 6.5932 6.8264 6.8264 6.8295 6.8295 7.2855 7.2855 7.2879 7.2879 8.2998 8.2998 8.3140 8.3140 8.7520 8.7520 8.7652 8.7652 13.1525 13.1525 13.1728 13.1728 13.8390 13.8390 13.8898 13.8898 14.1892 14.1892 14.2056 14.2056 k = 0.0000 0.5000-0.0000 ( 3948 PWs) bands (ev): -5.4685 -5.4685 -5.4685 -5.4685 1.4569 1.4569 1.4569 1.4569 2.8325 2.8325 2.8325 2.8325 3.2774 3.2774 3.2774 3.2774 4.7230 4.7230 4.7230 4.7230 5.2109 5.2109 5.2109 5.2109 5.4723 5.4723 5.4723 5.4723 5.8418 5.8418 5.8418 5.8418 6.3325 6.3325 6.3325 6.3325 6.5776 6.5776 6.5776 6.5776 6.8276 6.8276 6.8276 6.8276 7.2866 7.2866 7.2866 7.2866 8.3076 8.3076 8.3076 8.3076 8.7596 8.7596 8.7596 8.7596 13.1646 13.1646 13.1646 13.1646 13.8662 13.8662 13.8662 13.8662 14.1981 14.1981 14.1981 14.1981 k = 0.5000 0.5000-0.0000 ( 3932 PWs) bands (ev): -5.4364 -5.4364 -5.4364 -5.4364 1.2513 1.2513 1.2513 1.2513 2.8057 2.8057 2.8057 2.8057 3.5854 3.5854 3.5854 3.5854 4.8027 4.8027 4.8027 4.8027 5.0654 5.0654 5.0654 5.0654 5.5919 5.5919 5.5919 5.5919 5.9134 5.9134 5.9134 5.9134 6.0360 6.0360 6.0360 6.0360 6.7399 6.7399 6.7399 6.7399 6.9513 6.9513 6.9513 6.9513 7.2847 7.2847 7.2847 7.2847 8.3385 8.3385 8.3385 8.3385 8.5422 8.5422 8.5422 8.5422 11.6754 11.6754 11.6754 11.6754 13.1116 13.1116 13.1116 13.1116 15.6223 15.6223 15.6223 15.6223 k = 0.5000 0.5000 0.0156 ( 3924 PWs) bands (ev): -5.4756 -5.4756 -5.3964 -5.3964 1.2458 1.2458 1.2560 1.2560 2.7350 2.7350 2.8761 2.8761 3.5754 3.5754 3.5988 3.5988 4.7934 4.7934 4.8114 4.8114 5.0565 5.0565 5.0738 5.0738 5.5796 5.5796 5.6032 5.6032 5.8813 5.8813 5.9468 5.9468 6.0358 6.0358 6.0365 6.0365 6.7257 6.7257 6.7512 6.7512 6.9490 6.9490 6.9557 6.9557 7.2747 7.2747 7.2945 7.2945 8.3342 8.3342 8.3402 8.3402 8.5419 8.5419 8.5419 8.5419 11.5936 11.5936 11.7632 11.7632 13.0899 13.0899 13.1323 13.1323 15.5883 15.5883 15.6471 15.6471 k = 0.5000 0.5000 0.0312 ( 3924 PWs) bands (ev): -5.5142 -5.5142 -5.3559 -5.3559 1.2395 1.2395 1.2598 1.2598 2.6639 2.6639 2.9459 2.9459 3.5688 3.5688 3.6157 3.6157 4.7834 4.7834 4.8193 4.8193 5.0471 5.0471 5.0816 5.0816 5.5658 5.5658 5.6136 5.6136 5.8509 5.8509 5.9802 5.9802 6.0355 6.0355 6.0378 6.0378 6.7089 6.7089 6.7596 6.7596 6.9489 6.9489 6.9619 6.9619 7.2647 7.2647 7.3038 7.3038 8.3278 8.3278 8.3391 8.3391 8.5412 8.5412 8.5413 8.5413 11.5182 11.5182 11.8567 11.8567 13.0671 13.0671 13.1518 13.1518 15.5477 15.5477 15.6607 15.6607 k = 0.5000 0.5000 0.0469 ( 3932 PWs) bands (ev): -5.5519 -5.5519 -5.3148 -5.3148 1.2324 1.2324 1.2627 1.2627 2.5925 2.5925 3.0152 3.0152 3.5657 3.5657 3.6360 3.6360 4.7728 4.7728 4.8263 4.8263 5.0373 5.0373 5.0890 5.0890 5.5504 5.5504 5.6234 5.6234 5.8229 5.8229 6.0090 6.0090 6.0353 6.0353 6.0440 6.0440 6.6900 6.6900 6.7655 6.7655 6.9507 6.9507 6.9692 6.9692 7.2552 7.2552 7.3122 7.3122 8.3194 8.3194 8.3350 8.3350 8.5400 8.5400 8.5404 8.5404 11.4497 11.4497 11.9552 11.9552 13.0433 13.0433 13.1700 13.1700 15.5032 15.5032 15.6625 15.6625 k = 0.5000 0.5000 0.0625 ( 3936 PWs) bands (ev): -5.5888 -5.5888 -5.2733 -5.2733 1.2247 1.2247 1.2646 1.2646 2.5211 2.5211 3.0839 3.0839 3.5660 3.5660 3.6596 3.6596 4.7618 4.7618 4.8324 4.8324 5.0270 5.0270 5.0958 5.0958 5.5330 5.5330 5.6328 5.6328 5.7976 5.7976 6.0215 6.0215 6.0352 6.0352 6.0664 6.0664 6.6694 6.6694 6.7690 6.7690 6.9543 6.9543 6.9768 6.9768 7.2462 7.2462 7.3194 7.3194 8.3096 8.3096 8.3277 8.3277 8.5385 8.5385 8.5392 8.5392 11.3887 11.3887 12.0585 12.0585 13.0184 13.0184 13.1864 13.1864 15.4571 15.4571 15.6534 15.6534 k = 0.5000 0.5000 0.0781 ( 3936 PWs) bands (ev): -5.6247 -5.6247 -5.2315 -5.2315 1.2163 1.2163 1.2656 1.2656 2.4496 2.4496 3.1520 3.1520 3.5696 3.5696 3.6865 3.6865 4.7503 4.7503 4.8376 4.8376 5.0163 5.0163 5.1022 5.1022 5.5136 5.5136 5.6420 5.6420 5.7752 5.7752 6.0227 6.0227 6.0351 6.0351 6.0994 6.0994 6.6477 6.6477 6.7709 6.7709 6.9593 6.9593 6.9838 6.9838 7.2380 7.2380 7.3248 7.3248 8.2985 8.2985 8.3175 8.3175 8.5369 8.5369 8.5378 8.5378 11.3355 11.3355 12.1662 12.1662 12.9921 12.9921 13.2009 13.2009 15.4115 15.4115 15.6352 15.6352 k = 0.5000 0.5000 0.0937 ( 3928 PWs) bands (ev): -5.6597 -5.6597 -5.1893 -5.1893 1.2075 1.2075 1.2656 1.2656 2.3783 2.3783 3.2194 3.2194 3.5765 3.5765 3.7166 3.7166 4.7386 4.7386 4.8419 4.8419 5.0053 5.0053 5.1080 5.1080 5.4921 5.4921 5.6509 5.6509 5.7557 5.7557 6.0207 6.0207 6.0351 6.0351 6.1345 6.1345 6.6252 6.6252 6.7715 6.7715 6.9654 6.9654 6.9895 6.9895 7.2307 7.2307 7.3283 7.3283 8.2867 8.2867 8.3047 8.3047 8.5354 8.5354 8.5358 8.5358 11.2906 11.2906 12.2779 12.2779 12.9645 12.9645 13.2128 13.2128 15.3681 15.3681 15.6107 15.6107 k = 0.5000 0.5000 0.1094 ( 3920 PWs) bands (ev): -5.6937 -5.6937 -5.1470 -5.1470 1.1982 1.1982 1.2647 1.2647 2.3073 2.3073 3.2862 3.2862 3.5867 3.5867 3.7498 3.7498 4.7267 4.7267 4.8453 4.8453 4.9941 4.9941 5.1133 5.1133 5.4688 5.4688 5.6596 5.6596 5.7389 5.7389 6.0170 6.0170 6.0353 6.0353 6.1695 6.1695 6.6024 6.6024 6.7712 6.7712 6.9725 6.9725 6.9932 6.9932 7.2243 7.2243 7.3292 7.3292 8.2744 8.2744 8.2898 8.2898 8.5332 8.5332 8.5344 8.5344 11.2545 11.2545 12.3933 12.3933 12.9352 12.9352 13.2219 13.2219 15.3280 15.3280 15.5826 15.5826 k = 0.5000 0.5000 0.1250 ( 3908 PWs) bands (ev): -5.7267 -5.7267 -5.1046 -5.1046 1.1885 1.1885 1.2629 1.2629 2.2368 2.2368 3.3522 3.3522 3.6000 3.6000 3.7861 3.7861 4.7146 4.7146 4.8477 4.8477 4.9825 4.9825 5.1181 5.1181 5.4440 5.4440 5.6682 5.6682 5.7245 5.7245 6.0120 6.0120 6.0356 6.0356 6.2037 6.2037 6.5796 6.5796 6.7703 6.7703 6.9802 6.9802 6.9946 6.9946 7.2186 7.2186 7.3271 7.3271 8.2621 8.2621 8.2734 8.2734 8.5295 8.5295 8.5340 8.5340 11.2272 11.2272 12.5121 12.5121 12.9043 12.9043 13.2277 13.2277 15.2923 15.2923 15.5534 15.5534 k = 0.5000 0.5000 0.1406 ( 3916 PWs) bands (ev): -5.7586 -5.7586 -5.0623 -5.0623 1.1786 1.1786 1.2602 1.2602 2.1669 2.1669 3.4177 3.4177 3.6163 3.6163 3.8253 3.8253 4.7026 4.7026 4.8493 4.8493 4.9709 4.9709 5.1224 5.1224 5.4180 5.4180 5.6765 5.6765 5.7121 5.7121 6.0056 6.0056 6.0360 6.0360 6.2365 6.2365 6.5569 6.5569 6.7690 6.7690 6.9885 6.9885 6.9935 6.9935 7.2133 7.2133 7.3219 7.3219 8.2503 8.2503 8.2563 8.2563 8.5246 8.5246 8.5344 8.5344 11.2091 11.2091 12.6340 12.6340 12.8718 12.8718 13.2297 13.2297 15.2615 15.2615 15.5252 15.5252 k = 0.5000 0.5000 0.1562 ( 3908 PWs) bands (ev): -5.7893 -5.7893 -5.0201 -5.0201 1.1684 1.1684 1.2566 1.2566 2.0980 2.0980 3.4825 3.4825 3.6355 3.6355 3.8673 3.8673 4.6906 4.6906 4.8500 4.8500 4.9591 4.9591 5.1262 5.1262 5.3913 5.3913 5.6847 5.6847 5.7013 5.7013 5.9978 5.9978 6.0367 6.0367 6.2674 6.2674 6.5345 6.5345 6.7675 6.7675 6.9900 6.9900 6.9971 6.9971 7.2081 7.2081 7.3130 7.3130 8.2393 8.2393 8.2395 8.2395 8.5182 8.5182 8.5358 8.5358 11.2002 11.2002 12.7588 12.7588 12.8377 12.8377 13.2278 13.2278 15.2360 15.2360 15.4996 15.4996 k = 0.5000 0.5000 0.1719 ( 3900 PWs) bands (ev): -5.8189 -5.8189 -4.9782 -4.9782 1.1582 1.1582 1.2521 1.2521 2.0302 2.0302 3.5468 3.5468 3.6574 3.6574 3.9120 3.9120 4.6788 4.6788 4.8499 4.8499 4.9473 4.9473 5.1295 5.1295 5.3642 5.3642 5.6918 5.6918 5.6926 5.6926 5.9885 5.9885 6.0374 6.0374 6.2957 6.2957 6.5127 6.5127 6.7659 6.7659 6.9845 6.9845 7.0060 7.0060 7.2027 7.2027 7.3003 7.3003 8.2231 8.2231 8.2300 8.2300 8.5103 8.5103 8.5382 8.5382 11.2002 11.2002 12.8022 12.8022 12.8860 12.8860 13.2217 13.2217 15.2159 15.2159 15.4777 15.4777 k = 0.5000 0.5000 0.1875 ( 3916 PWs) bands (ev): -5.8473 -5.8473 -4.9367 -4.9367 1.1478 1.1478 1.2468 1.2468 1.9638 1.9638 3.6105 3.6105 3.6818 3.6818 3.9592 3.9592 4.6673 4.6673 4.8492 4.8492 4.9355 4.9355 5.1322 5.1322 5.3369 5.3369 5.6832 5.6832 5.7001 5.7001 5.9776 5.9776 6.0383 6.0383 6.3209 6.3209 6.4913 6.4913 6.7645 6.7645 6.9771 6.9771 7.0150 7.0150 7.1966 7.1966 7.2839 7.2839 8.2083 8.2083 8.2221 8.2221 8.5008 8.5008 8.5419 8.5419 11.2090 11.2090 12.7656 12.7656 13.0152 13.0152 13.2117 13.2117 15.2012 15.2012 15.4602 15.4602 k = 0.5000 0.5000 0.2031 ( 3932 PWs) bands (ev): -5.8745 -5.8745 -4.8958 -4.8958 1.1376 1.1376 1.2406 1.2406 1.8990 1.8990 3.6737 3.6737 3.7087 3.7087 4.0088 4.0088 4.6562 4.6562 4.8478 4.8478 4.9237 4.9237 5.1343 5.1343 5.3097 5.3097 5.6752 5.6752 5.7071 5.7071 5.9650 5.9650 6.0393 6.0393 6.3422 6.3422 6.4706 6.4706 6.7633 6.7633 6.9683 6.9683 7.0240 7.0240 7.1900 7.1900 7.2637 7.2637 8.1955 8.1955 8.2161 8.2161 8.4898 8.4898 8.5467 8.5467 11.2259 11.2259 12.7285 12.7285 13.1427 13.1427 13.2012 13.2012 15.1917 15.1917 15.4477 15.4477 k = 0.5000 0.5000 0.2187 ( 3940 PWs) bands (ev): -5.9005 -5.9005 -4.8555 -4.8555 1.1274 1.1274 1.2336 1.2336 1.8362 1.8362 3.7364 3.7364 3.7377 3.7377 4.0605 4.0605 4.6456 4.6456 4.8458 4.8458 4.9122 4.9122 5.1358 5.1358 5.2827 5.2827 5.6677 5.6677 5.7135 5.7135 5.9508 5.9508 6.0404 6.0404 6.3588 6.3588 6.4506 6.4506 6.7625 6.7625 6.9585 6.9585 7.0330 7.0330 7.1827 7.1827 7.2402 7.2402 8.1852 8.1852 8.2120 8.2120 8.4774 8.4774 8.5526 8.5526 11.2504 11.2504 12.6914 12.6914 13.1731 13.1731 13.2856 13.2856 15.1869 15.1869 15.4401 15.4401 k = 0.5000 0.5000 0.2344 ( 3948 PWs) bands (ev): -5.9251 -5.9251 -4.8161 -4.8161 1.1174 1.1174 1.2257 1.2257 1.7756 1.7756 3.7686 3.7686 3.7987 3.7987 4.1143 4.1143 4.6355 4.6355 4.8434 4.8434 4.9008 4.9008 5.1366 5.1366 5.2561 5.2561 5.6605 5.6605 5.7192 5.7192 5.9349 5.9349 6.0416 6.0416 6.3697 6.3697 6.4312 6.4312 6.7625 6.7625 6.9481 6.9481 7.0417 7.0417 7.1750 7.1750 7.2136 7.2136 8.1775 8.1775 8.2098 8.2098 8.4639 8.4639 8.5597 8.5597 11.2813 11.2813 12.6552 12.6552 13.1521 13.1521 13.4195 13.4195 15.1866 15.1866 15.4374 15.4374 k = 0.5000 0.5000 0.2500 ( 3952 PWs) bands (ev): -5.9485 -5.9485 -4.7776 -4.7776 1.1076 1.1076 1.2170 1.2170 1.7176 1.7176 3.8013 3.8013 3.8606 3.8606 4.1699 4.1699 4.6262 4.6262 4.8406 4.8406 4.8897 4.8897 5.1366 5.1366 5.2299 5.2299 5.6534 5.6534 5.7238 5.7238 5.9175 5.9175 6.0428 6.0428 6.3742 6.3742 6.4124 6.4124 6.7635 6.7635 6.9375 6.9375 7.0502 7.0502 7.1672 7.1672 7.1847 7.1847 8.1726 8.1726 8.2093 8.2093 8.4496 8.4496 8.5679 8.5679 11.3176 11.3176 12.6207 12.6207 13.1267 13.1267 13.5560 13.5560 15.1903 15.1903 15.4392 15.4392 k = 0.5000 0.5000 0.2656 ( 3952 PWs) bands (ev): -5.9705 -5.9705 -4.7404 -4.7404 1.0981 1.0981 1.2072 1.2072 1.6627 1.6627 3.8353 3.8353 3.9222 3.9222 4.2271 4.2271 4.6176 4.6176 4.8375 4.8375 4.8789 4.8789 5.1359 5.1359 5.2042 5.2042 5.6464 5.6464 5.7272 5.7272 5.8986 5.8986 6.0439 6.0439 6.3717 6.3717 6.3943 6.3943 6.7657 6.7657 6.9272 6.9272 7.0581 7.0581 7.1542 7.1542 7.1596 7.1596 8.1705 8.1705 8.2102 8.2102 8.4348 8.4348 8.5771 8.5771 11.3579 11.3579 12.5889 12.5889 13.0983 13.0983 13.6939 13.6939 15.1973 15.1973 15.4451 15.4451 k = 0.5000 0.5000 0.2812 ( 3952 PWs) bands (ev): -5.9912 -5.9912 -4.7044 -4.7044 1.0890 1.0890 1.1965 1.1965 1.6111 1.6111 3.8704 3.8704 3.9834 3.9834 4.2856 4.2856 4.6101 4.6101 4.8342 4.8342 4.8684 4.8684 5.1342 5.1342 5.1789 5.1789 5.6392 5.6392 5.7291 5.7291 5.8786 5.8786 6.0450 6.0450 6.3617 6.3617 6.3769 6.3769 6.7692 6.7692 6.9176 6.9176 7.0648 7.0648 7.1234 7.1234 7.1526 7.1526 8.1709 8.1709 8.2123 8.2123 8.4197 8.4197 8.5871 8.5871 11.4007 11.4007 12.5613 12.5613 13.0678 13.0678 13.8328 13.8328 15.2071 15.2071 15.4546 15.4546 k = 0.5000 0.5000 0.2969 ( 3944 PWs) bands (ev): -6.0106 -6.0106 -4.6699 -4.6699 1.0803 1.0803 1.1846 1.1846 1.5633 1.5633 3.9063 3.9063 4.0442 4.0442 4.3453 4.3453 4.6037 4.6037 4.8308 4.8308 4.8584 4.8584 5.1316 5.1316 5.1541 5.1541 5.6320 5.6320 5.7289 5.7289 5.8577 5.8577 6.0459 6.0459 6.3446 6.3446 6.3601 6.3601 6.7739 6.7739 6.9089 6.9089 7.0663 7.0663 7.0969 7.0969 7.1465 7.1465 8.1736 8.1736 8.2154 8.2154 8.4048 8.4048 8.5978 8.5978 11.4440 11.4440 12.5390 12.5390 13.0358 13.0358 13.9724 13.9724 15.2192 15.2192 15.4671 15.4671 k = 0.5000 0.5000 0.3125 ( 3936 PWs) bands (ev): -6.0286 -6.0286 -4.6371 -4.6371 1.0721 1.0721 1.1715 1.1715 1.5197 1.5197 3.9425 3.9425 4.1045 4.1045 4.4057 4.4057 4.5985 4.5985 4.8274 4.8274 4.8487 4.8487 5.1278 5.1278 5.1297 5.1297 5.6247 5.6247 5.7262 5.7262 5.8366 5.8366 6.0467 6.0467 6.3211 6.3211 6.3440 6.3440 6.7797 6.7797 6.9012 6.9012 7.0481 7.0481 7.0898 7.0898 7.1413 7.1413 8.1783 8.1783 8.2191 8.2191 8.3902 8.3902 8.6091 8.6091 11.4859 11.4859 12.5235 12.5235 13.0031 13.0031 14.1121 14.1121 15.2329 15.2329 15.4820 15.4820 k = 0.5000 0.5000 0.3281 ( 3936 PWs) bands (ev): -6.0452 -6.0452 -4.6061 -4.6061 1.0644 1.0644 1.1571 1.1571 1.4805 1.4805 3.9786 3.9786 4.1642 4.1642 4.4667 4.4667 4.5949 4.5949 4.8241 4.8241 4.8395 4.8395 5.1058 5.1058 5.1229 5.1229 5.6172 5.6172 5.7202 5.7202 5.8157 5.8157 6.0473 6.0473 6.2922 6.2922 6.3286 6.3286 6.7862 6.7862 6.8947 6.8947 7.0190 7.0190 7.0940 7.0940 7.1371 7.1371 8.1846 8.1846 8.2232 8.2232 8.3763 8.3763 8.6207 8.6207 11.5246 11.5246 12.5161 12.5161 12.9704 12.9704 14.2517 14.2517 15.2478 15.2478 15.4986 15.4986 k = 0.5000 0.5000 0.3437 ( 3936 PWs) bands (ev): -6.0604 -6.0604 -4.5771 -4.5771 1.0572 1.0572 1.1416 1.1416 1.4461 1.4461 4.0141 4.0141 4.2232 4.2232 4.5276 4.5276 4.5929 4.5929 4.8210 4.8210 4.8307 4.8307 5.0823 5.0823 5.1167 5.1167 5.6097 5.6097 5.7104 5.7104 5.7955 5.7955 6.0477 6.0477 6.2595 6.2595 6.3140 6.3140 6.7929 6.7929 6.8891 6.8891 6.9893 6.9893 7.0996 7.0996 7.1340 7.1340 8.1921 8.1921 8.2275 8.2275 8.3631 8.3631 8.6324 8.6324 11.5582 11.5582 12.5179 12.5179 12.9382 12.9382 14.3906 14.3906 15.2633 15.2633 15.5166 15.5166 k = 0.5000 0.5000 0.3594 ( 3924 PWs) bands (ev): -6.0741 -6.0741 -4.5502 -4.5502 1.0505 1.0505 1.1252 1.1252 1.4164 1.4164 4.0485 4.0485 4.2812 4.2812 4.5879 4.5879 4.5928 4.5928 4.8183 4.8183 4.8223 4.8223 5.0591 5.0591 5.1092 5.1092 5.6021 5.6021 5.6969 5.6969 5.7761 5.7761 6.0479 6.0479 6.2248 6.2248 6.3003 6.3003 6.7996 6.7996 6.8845 6.8845 6.9610 6.9610 7.1051 7.1051 7.1318 7.1318 8.2004 8.2004 8.2318 8.2318 8.3510 8.3510 8.6440 8.6440 11.5855 11.5855 12.5291 12.5291 12.9071 12.9071 14.5282 14.5282 15.2789 15.2789 15.5354 15.5354 k = 0.5000 0.5000 0.3750 ( 3924 PWs) bands (ev): -6.0865 -6.0865 -4.5257 -4.5257 1.0445 1.0445 1.1082 1.1082 1.3913 1.3913 4.0811 4.0811 4.3381 4.3381 4.5948 4.5948 4.6464 4.6464 4.8143 4.8143 4.8166 4.8166 5.0365 5.0365 5.1004 5.1004 5.5946 5.5946 5.6802 5.6802 5.7564 5.7564 6.0478 6.0478 6.1897 6.1897 6.2876 6.2876 6.8059 6.8059 6.8808 6.8808 6.9347 6.9347 7.1104 7.1104 7.1305 7.1305 8.2091 8.2091 8.2359 8.2359 8.3399 8.3399 8.6552 8.6552 11.6061 11.6061 12.5493 12.5493 12.8778 12.8778 14.6634 14.6634 15.2941 15.2941 15.5547 15.5547 k = 0.5000 0.5000 0.3906 ( 3924 PWs) bands (ev): -6.0974 -6.0974 -4.5036 -4.5036 1.0392 1.0392 1.0912 1.0912 1.3705 1.3705 4.1113 4.1113 4.3935 4.3935 4.5991 4.5991 4.7010 4.7010 4.8066 4.8066 4.8171 4.8171 5.0145 5.0145 5.0906 5.0906 5.5873 5.5873 5.6617 5.6617 5.7355 5.7355 6.0475 6.0475 6.1562 6.1562 6.2760 6.2760 6.8117 6.8117 6.8777 6.8777 6.9109 6.9109 7.1151 7.1151 7.1298 7.1298 8.2178 8.2178 8.2397 8.2397 8.3301 8.3301 8.6658 8.6658 11.6201 11.6201 12.5769 12.5769 12.8507 12.8507 14.7952 14.7952 15.3087 15.3087 15.5743 15.5743 k = 0.5000 0.5000 0.4062 ( 3924 PWs) bands (ev): -6.1069 -6.1069 -4.4842 -4.4842 1.0345 1.0345 1.0748 1.0748 1.3537 1.3537 4.1386 4.1386 4.4469 4.4469 4.6057 4.6057 4.7458 4.7458 4.7991 4.7991 4.8240 4.8240 4.9933 4.9933 5.0805 5.0805 5.5804 5.5804 5.6427 5.6427 5.7123 5.7123 6.0470 6.0470 6.1259 6.1259 6.2657 6.2657 6.8168 6.8168 6.8753 6.8753 6.8900 6.8900 7.1193 7.1193 7.1297 7.1297 8.2262 8.2262 8.2432 8.2432 8.3215 8.3215 8.6756 8.6756 11.6286 11.6286 12.6097 12.6097 12.8262 12.8262 14.9218 14.9218 15.3220 15.3220 15.5942 15.5942 k = 0.5000 0.5000 0.4219 ( 3924 PWs) bands (ev): -6.1150 -6.1150 -4.4675 -4.4675 1.0304 1.0304 1.0597 1.0597 1.3403 1.3403 4.1623 4.1623 4.4977 4.4977 4.6145 4.6145 4.7706 4.7706 4.7917 4.7917 4.8454 4.8454 4.9734 4.9734 5.0716 5.0716 5.5741 5.5741 5.6242 5.6242 5.6867 5.6867 6.0464 6.0464 6.0999 6.0999 6.2567 6.2567 6.8212 6.8212 6.8721 6.8721 6.8734 6.8734 7.1230 7.1230 7.1298 7.1298 8.2339 8.2339 8.2463 8.2463 8.3142 8.3142 8.6842 8.6842 11.6327 11.6327 12.6447 12.6447 12.8048 12.8048 15.0406 15.0406 15.3339 15.3339 15.6149 15.6149 k = 0.5000 0.5000 0.4375 ( 3912 PWs) bands (ev): -6.1216 -6.1216 -4.4537 -4.4537 1.0271 1.0271 1.0465 1.0465 1.3300 1.3300 4.1821 4.1821 4.5450 4.5450 4.6250 4.6250 4.7768 4.7768 4.7843 4.7843 4.8760 4.8760 4.9554 4.9554 5.0664 5.0664 5.5686 5.5686 5.6067 5.6067 5.6601 5.6601 6.0457 6.0457 6.0790 6.0790 6.2493 6.2493 6.8248 6.8248 6.8573 6.8573 6.8720 6.8720 7.1259 7.1259 7.1302 7.1302 8.2406 8.2406 8.2488 8.2488 8.3082 8.3082 8.6917 8.6917 11.6339 11.6339 12.6790 12.6790 12.7869 12.7869 15.1478 15.1478 15.3440 15.3440 15.6368 15.6368 k = 0.5000 0.5000 0.4531 ( 3912 PWs) bands (ev): -6.1267 -6.1267 -4.4428 -4.4428 1.0245 1.0245 1.0357 1.0357 1.3223 1.3223 4.1976 4.1976 4.5876 4.5876 4.6364 4.6364 4.7755 4.7755 4.7769 4.7769 4.9007 4.9007 4.9400 4.9400 5.0679 5.0679 5.5640 5.5640 5.5902 5.5902 5.6353 5.6353 6.0450 6.0450 6.0632 6.0632 6.2435 6.2435 6.8275 6.8275 6.8458 6.8458 6.8710 6.8710 7.1283 7.1283 7.1306 7.1306 8.2461 8.2461 8.2508 8.2508 8.3036 8.3036 8.6976 8.6976 11.6335 11.6335 12.7094 12.7094 12.7726 12.7726 15.2385 15.2385 15.3521 15.3521 15.6606 15.6606 k = 0.5000 0.5000 0.4687 ( 3912 PWs) bands (ev): -6.1304 -6.1304 -4.4350 -4.4350 1.0227 1.0227 1.0278 1.0278 1.3170 1.3170 4.2087 4.2087 4.6234 4.6234 4.6472 4.6472 4.7701 4.7701 4.7709 4.7709 4.9135 4.9135 4.9281 4.9281 5.0765 5.0765 5.5606 5.5606 5.5748 5.5748 5.6162 5.6162 6.0444 6.0444 6.0523 6.0523 6.2393 6.2393 6.8294 6.8294 6.8376 6.8376 6.8703 6.8703 7.1300 7.1300 7.1310 7.1310 8.2501 8.2501 8.2523 8.2523 8.3003 8.3003 8.7020 8.7020 11.6325 11.6325 12.7333 12.7333 12.7622 12.7622 15.3069 15.3069 15.3581 15.3581 15.6709 15.6709 k = 0.5000 0.5000 0.4844 ( 3912 PWs) bands (ev): -6.1326 -6.1326 -4.4303 -4.4303 1.0216 1.0216 1.0229 1.0229 1.3139 1.3139 4.2154 4.2154 4.6488 4.6488 4.6554 4.6554 4.7648 4.7648 4.7655 4.7655 4.9175 4.9175 4.9206 4.9206 5.0866 5.0866 5.5585 5.5585 5.5626 5.5626 5.6050 5.6050 6.0441 6.0441 6.0460 6.0460 6.2368 6.2368 6.8306 6.8306 6.8326 6.8326 6.8699 6.8699 7.1310 7.1310 7.1312 7.1312 8.2526 8.2526 8.2532 8.2532 8.2983 8.2983 8.7046 8.7046 11.6316 11.6316 12.7486 12.7486 12.7560 12.7560 15.3489 15.3489 15.3617 15.3617 15.6416 15.6416 k = 0.5000 0.5000 0.5000 ( 3912 PWs) bands (ev): -6.1333 -6.1333 -4.4287 -4.4287 1.0212 1.0212 1.0212 1.0212 1.3129 1.3129 4.2176 4.2176 4.6584 4.6584 4.6584 4.6584 4.7628 4.7628 4.7628 4.7628 4.9180 4.9180 4.9180 4.9180 5.0910 5.0910 5.5578 5.5578 5.5578 5.5578 5.6014 5.6014 6.0439 6.0439 6.0439 6.0439 6.2359 6.2359 6.8310 6.8310 6.8310 6.8310 6.8698 6.8698 7.1313 7.1313 7.1313 7.1313 8.2535 8.2535 8.2535 8.2535 8.2977 8.2977 8.7055 8.7055 11.6312 11.6312 12.7539 12.7539 12.7539 12.7539 15.3629 15.3629 15.3629 15.3629 15.6317 15.6317 Writing output data file Au2S.save init_run : 0.32s CPU 0.45s WALL ( 1 calls) electrons : 217.60s CPU 220.67s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 217.60s CPU 220.66s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.10s CPU 0.16s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.06s WALL ( 247 calls) cegterg : 204.00s CPU 206.54s WALL ( 356 calls) Called by sum_band: Called by *egterg: h_psi : 105.48s CPU 107.26s WALL ( 6045 calls) s_psi : 9.98s CPU 9.96s WALL ( 6045 calls) g_psi : 0.24s CPU 0.30s WALL ( 5442 calls) cdiaghg : 76.38s CPU 77.32s WALL ( 5689 calls) cegterg:over : 9.19s CPU 9.26s WALL ( 5442 calls) cegterg:upda : 7.28s CPU 7.24s WALL ( 5442 calls) cegterg:last : 4.02s CPU 3.96s WALL ( 1117 calls) cdiaghg:chol : 4.48s CPU 4.52s WALL ( 5689 calls) cdiaghg:inve : 3.28s CPU 3.35s WALL ( 5689 calls) cdiaghg:para : 5.78s CPU 5.78s WALL ( 11378 calls) Called by h_psi: h_psi:vloc : 84.36s CPU 85.86s WALL ( 6045 calls) h_psi:vnl : 20.81s CPU 21.09s WALL ( 6045 calls) add_vuspsi : 11.87s CPU 11.95s WALL ( 6045 calls) General routines calbec : 8.94s CPU 9.12s WALL ( 6045 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 77.61s CPU 79.03s WALL ( 1008524 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.13s CPU 0.19s WALL ( 494 calls) Parallel routines fft_scatter : 28.77s CPU 29.29s WALL ( 1008547 calls) PWSCF : 3m52.52s CPU 4m 2.83s WALL This run was terminated on: 13:29:14 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=