Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 16:37:44 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: ./Ag2O.save/ 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 57 33 9 1989 871 139 Max 58 34 10 1994 884 144 Sum 2085 1201 357 71711 31559 5137 bravais-lattice index = 14 lattice parameter (alat) = 8.9951 a.u. unit-cell volume = 727.8089 (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 = 47.0000 Ry charge density cutoff = 324.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.995096 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 O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Ag 11.00 107.86820 Ag( 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= 257 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0038911 k( 2) = ( 0.0000000 0.0151515 -0.0000000), wk = 0.0038911 k( 3) = ( 0.0000000 0.0303030 -0.0000000), wk = 0.0038911 k( 4) = ( 0.0000000 0.0454546 -0.0000000), wk = 0.0038911 k( 5) = ( 0.0000000 0.0606061 -0.0000000), wk = 0.0038911 k( 6) = ( 0.0000000 0.0757576 -0.0000000), wk = 0.0038911 k( 7) = ( 0.0000000 0.0909091 -0.0000000), wk = 0.0038911 k( 8) = ( 0.0000000 0.1060606 -0.0000000), wk = 0.0038911 k( 9) = ( 0.0000000 0.1212121 -0.0000000), wk = 0.0038911 k( 10) = ( 0.0000000 0.1363636 -0.0000000), wk = 0.0038911 k( 11) = ( 0.0000000 0.1515151 -0.0000000), wk = 0.0038911 k( 12) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0038911 k( 13) = ( 0.0000000 0.1818182 -0.0000000), wk = 0.0038911 k( 14) = ( 0.0000000 0.1969697 -0.0000000), wk = 0.0038911 k( 15) = ( 0.0000000 0.2121212 -0.0000000), wk = 0.0038911 k( 16) = ( 0.0000000 0.2272727 -0.0000000), wk = 0.0038911 k( 17) = ( 0.0000000 0.2424242 -0.0000000), wk = 0.0038911 k( 18) = ( 0.0000000 0.2575758 -0.0000000), wk = 0.0038911 k( 19) = ( 0.0000000 0.2727273 -0.0000000), wk = 0.0038911 k( 20) = ( 0.0000000 0.2878788 -0.0000000), wk = 0.0038911 k( 21) = ( 0.0000000 0.3030303 -0.0000000), wk = 0.0038911 k( 22) = ( 0.0000000 0.3181818 -0.0000000), wk = 0.0038911 k( 23) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0038911 k( 24) = ( 0.0000000 0.3484849 -0.0000000), wk = 0.0038911 k( 25) = ( 0.0000000 0.3636364 -0.0000000), wk = 0.0038911 k( 26) = ( 0.0000000 0.3787879 -0.0000000), wk = 0.0038911 k( 27) = ( 0.0000000 0.3939394 -0.0000000), wk = 0.0038911 k( 28) = ( 0.0000000 0.4090909 -0.0000000), wk = 0.0038911 k( 29) = ( 0.0000000 0.4242424 -0.0000000), wk = 0.0038911 k( 30) = ( 0.0000000 0.4393939 -0.0000000), wk = 0.0038911 k( 31) = ( 0.0000000 0.4545455 -0.0000000), wk = 0.0038911 k( 32) = ( 0.0000000 0.4696970 -0.0000000), wk = 0.0038911 k( 33) = ( 0.0000000 0.4848485 -0.0000000), wk = 0.0038911 k( 34) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0038911 k( 35) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0038911 k( 36) = ( 0.0151515 0.5000000 -0.0000000), wk = 0.0038911 k( 37) = ( 0.0303030 0.5000000 -0.0000000), wk = 0.0038911 k( 38) = ( 0.0454546 0.5000000 -0.0000000), wk = 0.0038911 k( 39) = ( 0.0606061 0.5000000 -0.0000000), wk = 0.0038911 k( 40) = ( 0.0757576 0.5000000 -0.0000000), wk = 0.0038911 k( 41) = ( 0.0909091 0.5000000 -0.0000000), wk = 0.0038911 k( 42) = ( 0.1060606 0.5000000 -0.0000000), wk = 0.0038911 k( 43) = ( 0.1212121 0.5000000 -0.0000000), wk = 0.0038911 k( 44) = ( 0.1363636 0.5000000 -0.0000000), wk = 0.0038911 k( 45) = ( 0.1515151 0.5000000 -0.0000000), wk = 0.0038911 k( 46) = ( 0.1666667 0.5000000 -0.0000000), wk = 0.0038911 k( 47) = ( 0.1818182 0.5000000 -0.0000000), wk = 0.0038911 k( 48) = ( 0.1969697 0.5000000 -0.0000000), wk = 0.0038911 k( 49) = ( 0.2121212 0.5000000 -0.0000000), wk = 0.0038911 k( 50) = ( 0.2272727 0.5000000 -0.0000000), wk = 0.0038911 k( 51) = ( 0.2424242 0.5000000 -0.0000000), wk = 0.0038911 k( 52) = ( 0.2575758 0.5000000 -0.0000000), wk = 0.0038911 k( 53) = ( 0.2727273 0.5000000 -0.0000000), wk = 0.0038911 k( 54) = ( 0.2878788 0.5000000 -0.0000000), wk = 0.0038911 k( 55) = ( 0.3030303 0.5000000 -0.0000000), wk = 0.0038911 k( 56) = ( 0.3181818 0.5000000 -0.0000000), wk = 0.0038911 k( 57) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0038911 k( 58) = ( 0.3484849 0.5000000 -0.0000000), wk = 0.0038911 k( 59) = ( 0.3636364 0.5000000 -0.0000000), wk = 0.0038911 k( 60) = ( 0.3787879 0.5000000 -0.0000000), wk = 0.0038911 k( 61) = ( 0.3939394 0.5000000 -0.0000000), wk = 0.0038911 k( 62) = ( 0.4090909 0.5000000 -0.0000000), wk = 0.0038911 k( 63) = ( 0.4242424 0.5000000 -0.0000000), wk = 0.0038911 k( 64) = ( 0.4393939 0.5000000 -0.0000000), wk = 0.0038911 k( 65) = ( 0.4545455 0.5000000 -0.0000000), wk = 0.0038911 k( 66) = ( 0.4696970 0.5000000 -0.0000000), wk = 0.0038911 k( 67) = ( 0.4848485 0.5000000 -0.0000000), wk = 0.0038911 k( 68) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0038911 k( 69) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0038911 k( 70) = ( 0.4893617 0.4893617 -0.0000000), wk = 0.0038911 k( 71) = ( 0.4787234 0.4787234 -0.0000000), wk = 0.0038911 k( 72) = ( 0.4680851 0.4680851 -0.0000000), wk = 0.0038911 k( 73) = ( 0.4574468 0.4574468 -0.0000000), wk = 0.0038911 k( 74) = ( 0.4468085 0.4468085 -0.0000000), wk = 0.0038911 k( 75) = ( 0.4361702 0.4361702 -0.0000000), wk = 0.0038911 k( 76) = ( 0.4255319 0.4255319 -0.0000000), wk = 0.0038911 k( 77) = ( 0.4148936 0.4148936 -0.0000000), wk = 0.0038911 k( 78) = ( 0.4042553 0.4042553 -0.0000000), wk = 0.0038911 k( 79) = ( 0.3936170 0.3936170 -0.0000000), wk = 0.0038911 k( 80) = ( 0.3829787 0.3829787 -0.0000000), wk = 0.0038911 k( 81) = ( 0.3723404 0.3723404 -0.0000000), wk = 0.0038911 k( 82) = ( 0.3617021 0.3617021 -0.0000000), wk = 0.0038911 k( 83) = ( 0.3510638 0.3510638 -0.0000000), wk = 0.0038911 k( 84) = ( 0.3404255 0.3404255 -0.0000000), wk = 0.0038911 k( 85) = ( 0.3297872 0.3297872 -0.0000000), wk = 0.0038911 k( 86) = ( 0.3191489 0.3191489 -0.0000000), wk = 0.0038911 k( 87) = ( 0.3085106 0.3085106 -0.0000000), wk = 0.0038911 k( 88) = ( 0.2978723 0.2978723 -0.0000000), wk = 0.0038911 k( 89) = ( 0.2872340 0.2872340 -0.0000000), wk = 0.0038911 k( 90) = ( 0.2765957 0.2765957 -0.0000000), wk = 0.0038911 k( 91) = ( 0.2659574 0.2659574 -0.0000000), wk = 0.0038911 k( 92) = ( 0.2553191 0.2553191 -0.0000000), wk = 0.0038911 k( 93) = ( 0.2446809 0.2446808 -0.0000000), wk = 0.0038911 k( 94) = ( 0.2340425 0.2340425 -0.0000000), wk = 0.0038911 k( 95) = ( 0.2234043 0.2234043 -0.0000000), wk = 0.0038911 k( 96) = ( 0.2127660 0.2127660 -0.0000000), wk = 0.0038911 k( 97) = ( 0.2021277 0.2021277 -0.0000000), wk = 0.0038911 k( 98) = ( 0.1914894 0.1914894 -0.0000000), wk = 0.0038911 k( 99) = ( 0.1808511 0.1808511 -0.0000000), wk = 0.0038911 k( 100) = ( 0.1702128 0.1702128 -0.0000000), wk = 0.0038911 k( 101) = ( 0.1595745 0.1595745 -0.0000000), wk = 0.0038911 k( 102) = ( 0.1489362 0.1489362 -0.0000000), wk = 0.0038911 k( 103) = ( 0.1382979 0.1382979 -0.0000000), wk = 0.0038911 k( 104) = ( 0.1276596 0.1276596 -0.0000000), wk = 0.0038911 k( 105) = ( 0.1170213 0.1170213 -0.0000000), wk = 0.0038911 k( 106) = ( 0.1063830 0.1063830 -0.0000000), wk = 0.0038911 k( 107) = ( 0.0957447 0.0957447 -0.0000000), wk = 0.0038911 k( 108) = ( 0.0851064 0.0851064 -0.0000000), wk = 0.0038911 k( 109) = ( 0.0744681 0.0744681 -0.0000000), wk = 0.0038911 k( 110) = ( 0.0638298 0.0638298 -0.0000000), wk = 0.0038911 k( 111) = ( 0.0531915 0.0531915 -0.0000000), wk = 0.0038911 k( 112) = ( 0.0425532 0.0425532 -0.0000000), wk = 0.0038911 k( 113) = ( 0.0319149 0.0319149 -0.0000000), wk = 0.0038911 k( 114) = ( 0.0212766 0.0212766 -0.0000000), wk = 0.0038911 k( 115) = ( 0.0106383 0.0106383 -0.0000000), wk = 0.0038911 k( 116) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0038911 k( 117) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0038911 k( 118) = ( 0.0086207 0.0086207 0.0086207), wk = 0.0038911 k( 119) = ( 0.0172414 0.0172414 0.0172414), wk = 0.0038911 k( 120) = ( 0.0258621 0.0258621 0.0258621), wk = 0.0038911 k( 121) = ( 0.0344828 0.0344828 0.0344828), wk = 0.0038911 k( 122) = ( 0.0431035 0.0431034 0.0431034), wk = 0.0038911 k( 123) = ( 0.0517241 0.0517241 0.0517241), wk = 0.0038911 k( 124) = ( 0.0603448 0.0603448 0.0603448), wk = 0.0038911 k( 125) = ( 0.0689655 0.0689655 0.0689655), wk = 0.0038911 k( 126) = ( 0.0775862 0.0775862 0.0775862), wk = 0.0038911 k( 127) = ( 0.0862069 0.0862069 0.0862069), wk = 0.0038911 k( 128) = ( 0.0948276 0.0948276 0.0948276), wk = 0.0038911 k( 129) = ( 0.1034483 0.1034483 0.1034483), wk = 0.0038911 k( 130) = ( 0.1120690 0.1120690 0.1120690), wk = 0.0038911 k( 131) = ( 0.1206897 0.1206897 0.1206897), wk = 0.0038911 k( 132) = ( 0.1293103 0.1293103 0.1293103), wk = 0.0038911 k( 133) = ( 0.1379310 0.1379310 0.1379310), wk = 0.0038911 k( 134) = ( 0.1465517 0.1465517 0.1465517), wk = 0.0038911 k( 135) = ( 0.1551724 0.1551724 0.1551724), wk = 0.0038911 k( 136) = ( 0.1637931 0.1637931 0.1637931), wk = 0.0038911 k( 137) = ( 0.1724138 0.1724138 0.1724138), wk = 0.0038911 k( 138) = ( 0.1810345 0.1810345 0.1810345), wk = 0.0038911 k( 139) = ( 0.1896552 0.1896552 0.1896552), wk = 0.0038911 k( 140) = ( 0.1982759 0.1982759 0.1982759), wk = 0.0038911 k( 141) = ( 0.2068966 0.2068965 0.2068965), wk = 0.0038911 k( 142) = ( 0.2155172 0.2155172 0.2155172), wk = 0.0038911 k( 143) = ( 0.2241379 0.2241379 0.2241379), wk = 0.0038911 k( 144) = ( 0.2327586 0.2327586 0.2327586), wk = 0.0038911 k( 145) = ( 0.2413793 0.2413793 0.2413793), wk = 0.0038911 k( 146) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0038911 k( 147) = ( 0.2586207 0.2586207 0.2586207), wk = 0.0038911 k( 148) = ( 0.2672414 0.2672414 0.2672414), wk = 0.0038911 k( 149) = ( 0.2758621 0.2758621 0.2758621), wk = 0.0038911 k( 150) = ( 0.2844828 0.2844828 0.2844828), wk = 0.0038911 k( 151) = ( 0.2931034 0.2931034 0.2931034), wk = 0.0038911 k( 152) = ( 0.3017241 0.3017241 0.3017241), wk = 0.0038911 k( 153) = ( 0.3103448 0.3103448 0.3103448), wk = 0.0038911 k( 154) = ( 0.3189655 0.3189655 0.3189655), wk = 0.0038911 k( 155) = ( 0.3275862 0.3275862 0.3275862), wk = 0.0038911 k( 156) = ( 0.3362069 0.3362069 0.3362069), wk = 0.0038911 k( 157) = ( 0.3448276 0.3448276 0.3448276), wk = 0.0038911 k( 158) = ( 0.3534483 0.3534483 0.3534483), wk = 0.0038911 k( 159) = ( 0.3620690 0.3620690 0.3620690), wk = 0.0038911 k( 160) = ( 0.3706897 0.3706897 0.3706897), wk = 0.0038911 k( 161) = ( 0.3793103 0.3793103 0.3793103), wk = 0.0038911 k( 162) = ( 0.3879310 0.3879310 0.3879310), wk = 0.0038911 k( 163) = ( 0.3965517 0.3965517 0.3965517), wk = 0.0038911 k( 164) = ( 0.4051724 0.4051724 0.4051724), wk = 0.0038911 k( 165) = ( 0.4137931 0.4137931 0.4137931), wk = 0.0038911 k( 166) = ( 0.4224138 0.4224138 0.4224138), wk = 0.0038911 k( 167) = ( 0.4310345 0.4310345 0.4310345), wk = 0.0038911 k( 168) = ( 0.4396552 0.4396552 0.4396552), wk = 0.0038911 k( 169) = ( 0.4482759 0.4482759 0.4482759), wk = 0.0038911 k( 170) = ( 0.4568966 0.4568965 0.4568965), wk = 0.0038911 k( 171) = ( 0.4655172 0.4655172 0.4655172), wk = 0.0038911 k( 172) = ( 0.4741379 0.4741379 0.4741379), wk = 0.0038911 k( 173) = ( 0.4827586 0.4827586 0.4827586), wk = 0.0038911 k( 174) = ( 0.4913793 0.4913793 0.4913793), wk = 0.0038911 k( 175) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0038911 k( 176) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0038911 k( 177) = ( 0.4893617 0.5000000 0.4893617), wk = 0.0038911 k( 178) = ( 0.4787234 0.5000000 0.4787234), wk = 0.0038911 k( 179) = ( 0.4680851 0.5000000 0.4680851), wk = 0.0038911 k( 180) = ( 0.4574468 0.5000000 0.4574468), wk = 0.0038911 k( 181) = ( 0.4468085 0.5000000 0.4468085), wk = 0.0038911 k( 182) = ( 0.4361702 0.5000000 0.4361702), wk = 0.0038911 k( 183) = ( 0.4255319 0.5000000 0.4255319), wk = 0.0038911 k( 184) = ( 0.4148936 0.5000000 0.4148936), wk = 0.0038911 k( 185) = ( 0.4042553 0.5000000 0.4042553), wk = 0.0038911 k( 186) = ( 0.3936170 0.5000000 0.3936170), wk = 0.0038911 k( 187) = ( 0.3829787 0.5000000 0.3829787), wk = 0.0038911 k( 188) = ( 0.3723404 0.5000000 0.3723404), wk = 0.0038911 k( 189) = ( 0.3617021 0.5000000 0.3617021), wk = 0.0038911 k( 190) = ( 0.3510638 0.5000000 0.3510638), wk = 0.0038911 k( 191) = ( 0.3404255 0.5000000 0.3404255), wk = 0.0038911 k( 192) = ( 0.3297872 0.5000000 0.3297872), wk = 0.0038911 k( 193) = ( 0.3191489 0.5000000 0.3191489), wk = 0.0038911 k( 194) = ( 0.3085106 0.5000000 0.3085106), wk = 0.0038911 k( 195) = ( 0.2978723 0.5000000 0.2978723), wk = 0.0038911 k( 196) = ( 0.2872340 0.5000000 0.2872340), wk = 0.0038911 k( 197) = ( 0.2765957 0.5000000 0.2765957), wk = 0.0038911 k( 198) = ( 0.2659574 0.5000000 0.2659574), wk = 0.0038911 k( 199) = ( 0.2553191 0.5000000 0.2553191), wk = 0.0038911 k( 200) = ( 0.2446809 0.5000000 0.2446808), wk = 0.0038911 k( 201) = ( 0.2340425 0.5000000 0.2340425), wk = 0.0038911 k( 202) = ( 0.2234043 0.5000000 0.2234043), wk = 0.0038911 k( 203) = ( 0.2127660 0.5000000 0.2127660), wk = 0.0038911 k( 204) = ( 0.2021277 0.5000000 0.2021277), wk = 0.0038911 k( 205) = ( 0.1914894 0.5000000 0.1914894), wk = 0.0038911 k( 206) = ( 0.1808511 0.5000000 0.1808511), wk = 0.0038911 k( 207) = ( 0.1702128 0.5000000 0.1702128), wk = 0.0038911 k( 208) = ( 0.1595745 0.5000000 0.1595745), wk = 0.0038911 k( 209) = ( 0.1489362 0.5000000 0.1489362), wk = 0.0038911 k( 210) = ( 0.1382979 0.5000000 0.1382979), wk = 0.0038911 k( 211) = ( 0.1276596 0.5000000 0.1276596), wk = 0.0038911 k( 212) = ( 0.1170213 0.5000000 0.1170213), wk = 0.0038911 k( 213) = ( 0.1063830 0.5000000 0.1063830), wk = 0.0038911 k( 214) = ( 0.0957447 0.5000000 0.0957447), wk = 0.0038911 k( 215) = ( 0.0851064 0.5000000 0.0851064), wk = 0.0038911 k( 216) = ( 0.0744681 0.5000000 0.0744681), wk = 0.0038911 k( 217) = ( 0.0638298 0.5000000 0.0638298), wk = 0.0038911 k( 218) = ( 0.0531915 0.5000000 0.0531915), wk = 0.0038911 k( 219) = ( 0.0425532 0.5000000 0.0425532), wk = 0.0038911 k( 220) = ( 0.0319149 0.5000000 0.0319149), wk = 0.0038911 k( 221) = ( 0.0212766 0.5000000 0.0212766), wk = 0.0038911 k( 222) = ( 0.0106383 0.5000000 0.0106383), wk = 0.0038911 k( 223) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0038911 k( 224) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0038911 k( 225) = ( 0.5000000 0.5000000 0.0151515), wk = 0.0038911 k( 226) = ( 0.5000000 0.5000000 0.0303030), wk = 0.0038911 k( 227) = ( 0.5000000 0.5000000 0.0454545), wk = 0.0038911 k( 228) = ( 0.5000000 0.5000000 0.0606061), wk = 0.0038911 k( 229) = ( 0.5000000 0.5000000 0.0757576), wk = 0.0038911 k( 230) = ( 0.5000000 0.5000000 0.0909091), wk = 0.0038911 k( 231) = ( 0.5000000 0.5000000 0.1060606), wk = 0.0038911 k( 232) = ( 0.5000000 0.5000000 0.1212121), wk = 0.0038911 k( 233) = ( 0.5000000 0.5000000 0.1363636), wk = 0.0038911 k( 234) = ( 0.5000000 0.5000000 0.1515151), wk = 0.0038911 k( 235) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0038911 k( 236) = ( 0.5000000 0.5000000 0.1818182), wk = 0.0038911 k( 237) = ( 0.5000000 0.5000000 0.1969697), wk = 0.0038911 k( 238) = ( 0.5000000 0.5000000 0.2121212), wk = 0.0038911 k( 239) = ( 0.5000000 0.5000000 0.2272727), wk = 0.0038911 k( 240) = ( 0.5000000 0.5000000 0.2424242), wk = 0.0038911 k( 241) = ( 0.5000000 0.5000000 0.2575758), wk = 0.0038911 k( 242) = ( 0.5000000 0.5000000 0.2727273), wk = 0.0038911 k( 243) = ( 0.5000000 0.5000000 0.2878788), wk = 0.0038911 k( 244) = ( 0.5000000 0.5000000 0.3030303), wk = 0.0038911 k( 245) = ( 0.5000000 0.5000000 0.3181818), wk = 0.0038911 k( 246) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0038911 k( 247) = ( 0.5000000 0.5000000 0.3484848), wk = 0.0038911 k( 248) = ( 0.5000000 0.5000000 0.3636364), wk = 0.0038911 k( 249) = ( 0.5000000 0.5000000 0.3787879), wk = 0.0038911 k( 250) = ( 0.5000000 0.5000000 0.3939394), wk = 0.0038911 k( 251) = ( 0.5000000 0.5000000 0.4090909), wk = 0.0038911 k( 252) = ( 0.5000000 0.5000000 0.4242424), wk = 0.0038911 k( 253) = ( 0.5000000 0.5000000 0.4393939), wk = 0.0038911 k( 254) = ( 0.5000000 0.5000000 0.4545454), wk = 0.0038911 k( 255) = ( 0.5000000 0.5000000 0.4696970), wk = 0.0038911 k( 256) = ( 0.5000000 0.5000000 0.4848485), wk = 0.0038911 k( 257) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0038911 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0038911 k( 2) = ( 0.0000000 0.0151515 0.0000000), wk = 0.0038911 k( 3) = ( 0.0000000 0.0303030 0.0000000), wk = 0.0038911 k( 4) = ( 0.0000000 0.0454546 0.0000000), wk = 0.0038911 k( 5) = ( 0.0000000 0.0606061 0.0000000), wk = 0.0038911 k( 6) = ( 0.0000000 0.0757576 0.0000000), wk = 0.0038911 k( 7) = ( 0.0000000 0.0909091 0.0000000), wk = 0.0038911 k( 8) = ( 0.0000000 0.1060606 0.0000000), wk = 0.0038911 k( 9) = ( 0.0000000 0.1212121 0.0000000), wk = 0.0038911 k( 10) = ( 0.0000000 0.1363636 0.0000000), wk = 0.0038911 k( 11) = ( 0.0000000 0.1515151 0.0000000), wk = 0.0038911 k( 12) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0038911 k( 13) = ( 0.0000000 0.1818182 0.0000000), wk = 0.0038911 k( 14) = ( 0.0000000 0.1969697 0.0000000), wk = 0.0038911 k( 15) = ( 0.0000000 0.2121212 0.0000000), wk = 0.0038911 k( 16) = ( 0.0000000 0.2272727 0.0000000), wk = 0.0038911 k( 17) = ( 0.0000000 0.2424242 0.0000000), wk = 0.0038911 k( 18) = ( 0.0000000 0.2575758 0.0000000), wk = 0.0038911 k( 19) = ( 0.0000000 0.2727273 0.0000000), wk = 0.0038911 k( 20) = ( 0.0000000 0.2878788 0.0000000), wk = 0.0038911 k( 21) = ( 0.0000000 0.3030303 0.0000000), wk = 0.0038911 k( 22) = ( 0.0000000 0.3181818 0.0000000), wk = 0.0038911 k( 23) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0038911 k( 24) = ( 0.0000000 0.3484849 0.0000000), wk = 0.0038911 k( 25) = ( 0.0000000 0.3636364 0.0000000), wk = 0.0038911 k( 26) = ( 0.0000000 0.3787879 0.0000000), wk = 0.0038911 k( 27) = ( 0.0000000 0.3939394 0.0000000), wk = 0.0038911 k( 28) = ( 0.0000000 0.4090909 0.0000000), wk = 0.0038911 k( 29) = ( 0.0000000 0.4242424 0.0000000), wk = 0.0038911 k( 30) = ( 0.0000000 0.4393939 0.0000000), wk = 0.0038911 k( 31) = ( 0.0000000 0.4545455 0.0000000), wk = 0.0038911 k( 32) = ( 0.0000000 0.4696970 0.0000000), wk = 0.0038911 k( 33) = ( 0.0000000 0.4848485 0.0000000), wk = 0.0038911 k( 34) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0038911 k( 35) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0038911 k( 36) = ( 0.0151515 0.5000000 0.0000000), wk = 0.0038911 k( 37) = ( 0.0303030 0.5000000 0.0000000), wk = 0.0038911 k( 38) = ( 0.0454546 0.5000000 0.0000000), wk = 0.0038911 k( 39) = ( 0.0606061 0.5000000 0.0000000), wk = 0.0038911 k( 40) = ( 0.0757576 0.5000000 0.0000000), wk = 0.0038911 k( 41) = ( 0.0909091 0.5000000 0.0000000), wk = 0.0038911 k( 42) = ( 0.1060606 0.5000000 0.0000000), wk = 0.0038911 k( 43) = ( 0.1212121 0.5000000 0.0000000), wk = 0.0038911 k( 44) = ( 0.1363636 0.5000000 0.0000000), wk = 0.0038911 k( 45) = ( 0.1515151 0.5000000 0.0000000), wk = 0.0038911 k( 46) = ( 0.1666667 0.5000000 0.0000000), wk = 0.0038911 k( 47) = ( 0.1818182 0.5000000 0.0000000), wk = 0.0038911 k( 48) = ( 0.1969697 0.5000000 0.0000000), wk = 0.0038911 k( 49) = ( 0.2121212 0.5000000 0.0000000), wk = 0.0038911 k( 50) = ( 0.2272727 0.5000000 0.0000000), wk = 0.0038911 k( 51) = ( 0.2424242 0.5000000 0.0000000), wk = 0.0038911 k( 52) = ( 0.2575758 0.5000000 0.0000000), wk = 0.0038911 k( 53) = ( 0.2727273 0.5000000 0.0000000), wk = 0.0038911 k( 54) = ( 0.2878788 0.5000000 0.0000000), wk = 0.0038911 k( 55) = ( 0.3030303 0.5000000 -0.0000000), wk = 0.0038911 k( 56) = ( 0.3181818 0.5000000 0.0000000), wk = 0.0038911 k( 57) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0038911 k( 58) = ( 0.3484849 0.5000000 0.0000000), wk = 0.0038911 k( 59) = ( 0.3636364 0.5000000 0.0000000), wk = 0.0038911 k( 60) = ( 0.3787879 0.5000000 0.0000000), wk = 0.0038911 k( 61) = ( 0.3939394 0.5000000 0.0000000), wk = 0.0038911 k( 62) = ( 0.4090909 0.5000000 0.0000000), wk = 0.0038911 k( 63) = ( 0.4242424 0.5000000 0.0000000), wk = 0.0038911 k( 64) = ( 0.4393939 0.5000000 0.0000000), wk = 0.0038911 k( 65) = ( 0.4545455 0.5000000 0.0000000), wk = 0.0038911 k( 66) = ( 0.4696970 0.5000000 0.0000000), wk = 0.0038911 k( 67) = ( 0.4848485 0.5000000 0.0000000), wk = 0.0038911 k( 68) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0038911 k( 69) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0038911 k( 70) = ( 0.4893617 0.4893617 0.0000000), wk = 0.0038911 k( 71) = ( 0.4787234 0.4787234 0.0000000), wk = 0.0038911 k( 72) = ( 0.4680851 0.4680851 0.0000000), wk = 0.0038911 k( 73) = ( 0.4574468 0.4574468 0.0000000), wk = 0.0038911 k( 74) = ( 0.4468085 0.4468085 0.0000000), wk = 0.0038911 k( 75) = ( 0.4361702 0.4361702 0.0000000), wk = 0.0038911 k( 76) = ( 0.4255319 0.4255319 0.0000000), wk = 0.0038911 k( 77) = ( 0.4148936 0.4148936 0.0000000), wk = 0.0038911 k( 78) = ( 0.4042553 0.4042553 0.0000000), wk = 0.0038911 k( 79) = ( 0.3936170 0.3936170 0.0000000), wk = 0.0038911 k( 80) = ( 0.3829787 0.3829787 0.0000000), wk = 0.0038911 k( 81) = ( 0.3723404 0.3723404 0.0000000), wk = 0.0038911 k( 82) = ( 0.3617021 0.3617021 0.0000000), wk = 0.0038911 k( 83) = ( 0.3510638 0.3510638 0.0000000), wk = 0.0038911 k( 84) = ( 0.3404255 0.3404255 0.0000000), wk = 0.0038911 k( 85) = ( 0.3297872 0.3297872 0.0000000), wk = 0.0038911 k( 86) = ( 0.3191489 0.3191489 0.0000000), wk = 0.0038911 k( 87) = ( 0.3085106 0.3085106 0.0000000), wk = 0.0038911 k( 88) = ( 0.2978723 0.2978723 0.0000000), wk = 0.0038911 k( 89) = ( 0.2872340 0.2872340 0.0000000), wk = 0.0038911 k( 90) = ( 0.2765957 0.2765957 0.0000000), wk = 0.0038911 k( 91) = ( 0.2659574 0.2659574 0.0000000), wk = 0.0038911 k( 92) = ( 0.2553191 0.2553191 0.0000000), wk = 0.0038911 k( 93) = ( 0.2446809 0.2446809 0.0000000), wk = 0.0038911 k( 94) = ( 0.2340425 0.2340425 0.0000000), wk = 0.0038911 k( 95) = ( 0.2234043 0.2234043 0.0000000), wk = 0.0038911 k( 96) = ( 0.2127660 0.2127660 0.0000000), wk = 0.0038911 k( 97) = ( 0.2021277 0.2021277 0.0000000), wk = 0.0038911 k( 98) = ( 0.1914894 0.1914894 0.0000000), wk = 0.0038911 k( 99) = ( 0.1808511 0.1808511 0.0000000), wk = 0.0038911 k( 100) = ( 0.1702128 0.1702128 0.0000000), wk = 0.0038911 k( 101) = ( 0.1595745 0.1595745 0.0000000), wk = 0.0038911 k( 102) = ( 0.1489362 0.1489362 0.0000000), wk = 0.0038911 k( 103) = ( 0.1382979 0.1382979 0.0000000), wk = 0.0038911 k( 104) = ( 0.1276596 0.1276596 0.0000000), wk = 0.0038911 k( 105) = ( 0.1170213 0.1170213 0.0000000), wk = 0.0038911 k( 106) = ( 0.1063830 0.1063830 0.0000000), wk = 0.0038911 k( 107) = ( 0.0957447 0.0957447 0.0000000), wk = 0.0038911 k( 108) = ( 0.0851064 0.0851064 0.0000000), wk = 0.0038911 k( 109) = ( 0.0744681 0.0744681 0.0000000), wk = 0.0038911 k( 110) = ( 0.0638298 0.0638298 0.0000000), wk = 0.0038911 k( 111) = ( 0.0531915 0.0531915 0.0000000), wk = 0.0038911 k( 112) = ( 0.0425532 0.0425532 0.0000000), wk = 0.0038911 k( 113) = ( 0.0319149 0.0319149 0.0000000), wk = 0.0038911 k( 114) = ( 0.0212766 0.0212766 0.0000000), wk = 0.0038911 k( 115) = ( 0.0106383 0.0106383 0.0000000), wk = 0.0038911 k( 116) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0038911 k( 117) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0038911 k( 118) = ( 0.0086207 0.0086207 0.0086207), wk = 0.0038911 k( 119) = ( 0.0172414 0.0172414 0.0172414), wk = 0.0038911 k( 120) = ( 0.0258621 0.0258621 0.0258621), wk = 0.0038911 k( 121) = ( 0.0344828 0.0344828 0.0344828), wk = 0.0038911 k( 122) = ( 0.0431035 0.0431035 0.0431035), wk = 0.0038911 k( 123) = ( 0.0517241 0.0517241 0.0517241), wk = 0.0038911 k( 124) = ( 0.0603448 0.0603448 0.0603448), wk = 0.0038911 k( 125) = ( 0.0689655 0.0689655 0.0689655), wk = 0.0038911 k( 126) = ( 0.0775862 0.0775862 0.0775862), wk = 0.0038911 k( 127) = ( 0.0862069 0.0862069 0.0862069), wk = 0.0038911 k( 128) = ( 0.0948276 0.0948276 0.0948276), wk = 0.0038911 k( 129) = ( 0.1034483 0.1034483 0.1034483), wk = 0.0038911 k( 130) = ( 0.1120690 0.1120690 0.1120690), wk = 0.0038911 k( 131) = ( 0.1206897 0.1206897 0.1206897), wk = 0.0038911 k( 132) = ( 0.1293103 0.1293103 0.1293103), wk = 0.0038911 k( 133) = ( 0.1379310 0.1379310 0.1379310), wk = 0.0038911 k( 134) = ( 0.1465517 0.1465517 0.1465517), wk = 0.0038911 k( 135) = ( 0.1551724 0.1551724 0.1551724), wk = 0.0038911 k( 136) = ( 0.1637931 0.1637931 0.1637931), wk = 0.0038911 k( 137) = ( 0.1724138 0.1724138 0.1724138), wk = 0.0038911 k( 138) = ( 0.1810345 0.1810345 0.1810345), wk = 0.0038911 k( 139) = ( 0.1896552 0.1896552 0.1896552), wk = 0.0038911 k( 140) = ( 0.1982759 0.1982759 0.1982759), wk = 0.0038911 k( 141) = ( 0.2068966 0.2068966 0.2068966), wk = 0.0038911 k( 142) = ( 0.2155172 0.2155172 0.2155172), wk = 0.0038911 k( 143) = ( 0.2241379 0.2241379 0.2241379), wk = 0.0038911 k( 144) = ( 0.2327586 0.2327586 0.2327586), wk = 0.0038911 k( 145) = ( 0.2413793 0.2413793 0.2413793), wk = 0.0038911 k( 146) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0038911 k( 147) = ( 0.2586207 0.2586207 0.2586207), wk = 0.0038911 k( 148) = ( 0.2672414 0.2672414 0.2672414), wk = 0.0038911 k( 149) = ( 0.2758621 0.2758621 0.2758621), wk = 0.0038911 k( 150) = ( 0.2844828 0.2844828 0.2844828), wk = 0.0038911 k( 151) = ( 0.2931034 0.2931034 0.2931034), wk = 0.0038911 k( 152) = ( 0.3017241 0.3017241 0.3017241), wk = 0.0038911 k( 153) = ( 0.3103448 0.3103448 0.3103448), wk = 0.0038911 k( 154) = ( 0.3189655 0.3189655 0.3189655), wk = 0.0038911 k( 155) = ( 0.3275862 0.3275862 0.3275862), wk = 0.0038911 k( 156) = ( 0.3362069 0.3362069 0.3362069), wk = 0.0038911 k( 157) = ( 0.3448276 0.3448276 0.3448276), wk = 0.0038911 k( 158) = ( 0.3534483 0.3534483 0.3534483), wk = 0.0038911 k( 159) = ( 0.3620690 0.3620690 0.3620690), wk = 0.0038911 k( 160) = ( 0.3706897 0.3706897 0.3706897), wk = 0.0038911 k( 161) = ( 0.3793103 0.3793103 0.3793103), wk = 0.0038911 k( 162) = ( 0.3879310 0.3879310 0.3879310), wk = 0.0038911 k( 163) = ( 0.3965517 0.3965517 0.3965517), wk = 0.0038911 k( 164) = ( 0.4051724 0.4051724 0.4051724), wk = 0.0038911 k( 165) = ( 0.4137931 0.4137931 0.4137931), wk = 0.0038911 k( 166) = ( 0.4224138 0.4224138 0.4224138), wk = 0.0038911 k( 167) = ( 0.4310345 0.4310345 0.4310345), wk = 0.0038911 k( 168) = ( 0.4396552 0.4396552 0.4396552), wk = 0.0038911 k( 169) = ( 0.4482759 0.4482759 0.4482759), wk = 0.0038911 k( 170) = ( 0.4568966 0.4568966 0.4568966), wk = 0.0038911 k( 171) = ( 0.4655172 0.4655172 0.4655172), wk = 0.0038911 k( 172) = ( 0.4741379 0.4741379 0.4741379), wk = 0.0038911 k( 173) = ( 0.4827586 0.4827586 0.4827586), wk = 0.0038911 k( 174) = ( 0.4913793 0.4913793 0.4913793), wk = 0.0038911 k( 175) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0038911 k( 176) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0038911 k( 177) = ( 0.4893617 0.5000000 0.4893617), wk = 0.0038911 k( 178) = ( 0.4787234 0.5000000 0.4787234), wk = 0.0038911 k( 179) = ( 0.4680851 0.5000000 0.4680851), wk = 0.0038911 k( 180) = ( 0.4574468 0.5000000 0.4574468), wk = 0.0038911 k( 181) = ( 0.4468085 0.5000000 0.4468085), wk = 0.0038911 k( 182) = ( 0.4361702 0.5000000 0.4361702), wk = 0.0038911 k( 183) = ( 0.4255319 0.5000000 0.4255319), wk = 0.0038911 k( 184) = ( 0.4148936 0.5000000 0.4148936), wk = 0.0038911 k( 185) = ( 0.4042553 0.5000000 0.4042553), wk = 0.0038911 k( 186) = ( 0.3936170 0.5000000 0.3936170), wk = 0.0038911 k( 187) = ( 0.3829787 0.5000000 0.3829787), wk = 0.0038911 k( 188) = ( 0.3723404 0.5000000 0.3723404), wk = 0.0038911 k( 189) = ( 0.3617021 0.5000000 0.3617021), wk = 0.0038911 k( 190) = ( 0.3510638 0.5000000 0.3510638), wk = 0.0038911 k( 191) = ( 0.3404255 0.5000000 0.3404255), wk = 0.0038911 k( 192) = ( 0.3297872 0.5000000 0.3297872), wk = 0.0038911 k( 193) = ( 0.3191489 0.5000000 0.3191489), wk = 0.0038911 k( 194) = ( 0.3085106 0.5000000 0.3085106), wk = 0.0038911 k( 195) = ( 0.2978723 0.5000000 0.2978723), wk = 0.0038911 k( 196) = ( 0.2872340 0.5000000 0.2872340), wk = 0.0038911 k( 197) = ( 0.2765957 0.5000000 0.2765957), wk = 0.0038911 k( 198) = ( 0.2659574 0.5000000 0.2659574), wk = 0.0038911 k( 199) = ( 0.2553191 0.5000000 0.2553191), wk = 0.0038911 k( 200) = ( 0.2446809 0.5000000 0.2446809), wk = 0.0038911 k( 201) = ( 0.2340425 0.5000000 0.2340425), wk = 0.0038911 k( 202) = ( 0.2234043 0.5000000 0.2234043), wk = 0.0038911 k( 203) = ( 0.2127660 0.5000000 0.2127660), wk = 0.0038911 k( 204) = ( 0.2021277 0.5000000 0.2021277), wk = 0.0038911 k( 205) = ( 0.1914894 0.5000000 0.1914894), wk = 0.0038911 k( 206) = ( 0.1808511 0.5000000 0.1808511), wk = 0.0038911 k( 207) = ( 0.1702128 0.5000000 0.1702128), wk = 0.0038911 k( 208) = ( 0.1595745 0.5000000 0.1595745), wk = 0.0038911 k( 209) = ( 0.1489362 0.5000000 0.1489362), wk = 0.0038911 k( 210) = ( 0.1382979 0.5000000 0.1382979), wk = 0.0038911 k( 211) = ( 0.1276596 0.5000000 0.1276596), wk = 0.0038911 k( 212) = ( 0.1170213 0.5000000 0.1170213), wk = 0.0038911 k( 213) = ( 0.1063830 0.5000000 0.1063830), wk = 0.0038911 k( 214) = ( 0.0957447 0.5000000 0.0957447), wk = 0.0038911 k( 215) = ( 0.0851064 0.5000000 0.0851064), wk = 0.0038911 k( 216) = ( 0.0744681 0.5000000 0.0744681), wk = 0.0038911 k( 217) = ( 0.0638298 0.5000000 0.0638298), wk = 0.0038911 k( 218) = ( 0.0531915 0.5000000 0.0531915), wk = 0.0038911 k( 219) = ( 0.0425532 0.5000000 0.0425532), wk = 0.0038911 k( 220) = ( 0.0319149 0.5000000 0.0319149), wk = 0.0038911 k( 221) = ( 0.0212766 0.5000000 0.0212766), wk = 0.0038911 k( 222) = ( 0.0106383 0.5000000 0.0106383), wk = 0.0038911 k( 223) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0038911 k( 224) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0038911 k( 225) = ( 0.5000000 0.5000000 0.0151515), wk = 0.0038911 k( 226) = ( 0.5000000 0.5000000 0.0303030), wk = 0.0038911 k( 227) = ( 0.5000000 0.5000000 0.0454546), wk = 0.0038911 k( 228) = ( 0.5000000 0.5000000 0.0606061), wk = 0.0038911 k( 229) = ( 0.5000000 0.5000000 0.0757576), wk = 0.0038911 k( 230) = ( 0.5000000 0.5000000 0.0909091), wk = 0.0038911 k( 231) = ( 0.5000000 0.5000000 0.1060606), wk = 0.0038911 k( 232) = ( 0.5000000 0.5000000 0.1212121), wk = 0.0038911 k( 233) = ( 0.5000000 0.5000000 0.1363636), wk = 0.0038911 k( 234) = ( 0.5000000 0.5000000 0.1515151), wk = 0.0038911 k( 235) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0038911 k( 236) = ( 0.5000000 0.5000000 0.1818182), wk = 0.0038911 k( 237) = ( 0.5000000 0.5000000 0.1969697), wk = 0.0038911 k( 238) = ( 0.5000000 0.5000000 0.2121212), wk = 0.0038911 k( 239) = ( 0.5000000 0.5000000 0.2272727), wk = 0.0038911 k( 240) = ( 0.5000000 0.5000000 0.2424242), wk = 0.0038911 k( 241) = ( 0.5000000 0.5000000 0.2575758), wk = 0.0038911 k( 242) = ( 0.5000000 0.5000000 0.2727273), wk = 0.0038911 k( 243) = ( 0.5000000 0.5000000 0.2878788), wk = 0.0038911 k( 244) = ( 0.5000000 0.5000000 0.3030303), wk = 0.0038911 k( 245) = ( 0.5000000 0.5000000 0.3181818), wk = 0.0038911 k( 246) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0038911 k( 247) = ( 0.5000000 0.5000000 0.3484849), wk = 0.0038911 k( 248) = ( 0.5000000 0.5000000 0.3636364), wk = 0.0038911 k( 249) = ( 0.5000000 0.5000000 0.3787879), wk = 0.0038911 k( 250) = ( 0.5000000 0.5000000 0.3939394), wk = 0.0038911 k( 251) = ( 0.5000000 0.5000000 0.4090909), wk = 0.0038911 k( 252) = ( 0.5000000 0.5000000 0.4242424), wk = 0.0038911 k( 253) = ( 0.5000000 0.5000000 0.4393939), wk = 0.0038911 k( 254) = ( 0.5000000 0.5000000 0.4545455), wk = 0.0038911 k( 255) = ( 0.5000000 0.5000000 0.4696970), wk = 0.0038911 k( 256) = ( 0.5000000 0.5000000 0.4848485), wk = 0.0038911 k( 257) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0038911 Dense grid: 71711 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 31559 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.24 Mb ( 230, 68) NL pseudopotentials 0.29 Mb ( 115, 164) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 1992) G-vector shells 0.00 Mb ( 450) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.95 Mb ( 230, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.34 Mb ( 164, 2, 68) The potential is recalculated from file : ./Ag2O.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 1.9 secs Computing kpt #: 2 total cpu time spent up to now is 2.5 secs Computing kpt #: 3 total cpu time spent up to now is 3.0 secs Computing kpt #: 4 total cpu time spent up to now is 3.5 secs Computing kpt #: 5 total cpu time spent up to now is 4.0 secs Computing kpt #: 6 total cpu time spent up to now is 4.5 secs Computing kpt #: 7 total cpu time spent up to now is 5.0 secs Computing kpt #: 8 total cpu time spent up to now is 5.5 secs Computing kpt #: 9 total cpu time spent up to now is 6.0 secs Computing kpt #: 10 total cpu time spent up to now is 6.5 secs Computing kpt #: 11 total cpu time spent up to now is 7.1 secs Computing kpt #: 12 total cpu time spent up to now is 7.6 secs Computing kpt #: 13 total cpu time spent up to now is 8.1 secs Computing kpt #: 14 total cpu time spent up to now is 8.6 secs Computing kpt #: 15 total cpu time spent up to now is 9.1 secs Computing kpt #: 16 total cpu time spent up to now is 9.7 secs Computing kpt #: 17 total cpu time spent up to now is 10.2 secs Computing kpt #: 18 total cpu time spent up to now is 10.8 secs Computing kpt #: 19 total cpu time spent up to now is 11.4 secs Computing kpt #: 20 total cpu time spent up to now is 12.1 secs Computing kpt #: 21 total cpu time spent up to now is 12.7 secs Computing kpt #: 22 total cpu time spent up to now is 13.4 secs Computing kpt #: 23 total cpu time spent up to now is 13.9 secs Computing kpt #: 24 total cpu time spent up to now is 14.4 secs Computing kpt #: 25 total cpu time spent up to now is 14.9 secs Computing kpt #: 26 total cpu time spent up to now is 15.5 secs Computing kpt #: 27 total cpu time spent up to now is 16.0 secs Computing kpt #: 28 total cpu time spent up to now is 16.5 secs Computing kpt #: 29 total cpu time spent up to now is 17.0 secs Computing kpt #: 30 total cpu time spent up to now is 17.5 secs Computing kpt #: 31 total cpu time spent up to now is 18.1 secs Computing kpt #: 32 total cpu time spent up to now is 18.6 secs Computing kpt #: 33 total cpu time spent up to now is 19.1 secs Computing kpt #: 34 total cpu time spent up to now is 19.6 secs Computing kpt #: 35 total cpu time spent up to now is 20.2 secs Computing kpt #: 36 total cpu time spent up to now is 20.7 secs Computing kpt #: 37 total cpu time spent up to now is 21.2 secs Computing kpt #: 38 total cpu time spent up to now is 21.7 secs Computing kpt #: 39 total cpu time spent up to now is 22.2 secs Computing kpt #: 40 total cpu time spent up to now is 22.7 secs Computing kpt #: 41 total cpu time spent up to now is 23.3 secs Computing kpt #: 42 total cpu time spent up to now is 23.8 secs Computing kpt #: 43 total cpu time spent up to now is 24.3 secs Computing kpt #: 44 total cpu time spent up to now is 24.8 secs Computing kpt #: 45 total cpu time spent up to now is 25.3 secs Computing kpt #: 46 total cpu time spent up to now is 25.9 secs Computing kpt #: 47 total cpu time spent up to now is 26.4 secs Computing kpt #: 48 total cpu time spent up to now is 27.0 secs Computing kpt #: 49 total cpu time spent up to now is 27.5 secs Computing kpt #: 50 total cpu time spent up to now is 28.1 secs Computing kpt #: 51 total cpu time spent up to now is 28.7 secs Computing kpt #: 52 total cpu time spent up to now is 29.3 secs Computing kpt #: 53 total cpu time spent up to now is 29.8 secs Computing kpt #: 54 total cpu time spent up to now is 30.4 secs Computing kpt #: 55 total cpu time spent up to now is 31.0 secs Computing kpt #: 56 total cpu time spent up to now is 31.6 secs Computing kpt #: 57 total cpu time spent up to now is 32.2 secs Computing kpt #: 58 total cpu time spent up to now is 32.8 secs Computing kpt #: 59 total cpu time spent up to now is 33.4 secs Computing kpt #: 60 total cpu time spent up to now is 33.9 secs Computing kpt #: 61 total cpu time spent up to now is 34.5 secs Computing kpt #: 62 total cpu time spent up to now is 35.1 secs Computing kpt #: 63 total cpu time spent up to now is 35.7 secs Computing kpt #: 64 total cpu time spent up to now is 36.3 secs Computing kpt #: 65 total cpu time spent up to now is 37.0 secs Computing kpt #: 66 total cpu time spent up to now is 37.7 secs Computing kpt #: 67 total cpu time spent up to now is 38.3 secs Computing kpt #: 68 total cpu time spent up to now is 38.8 secs Computing kpt #: 69 total cpu time spent up to now is 39.4 secs Computing kpt #: 70 total cpu time spent up to now is 39.9 secs Computing kpt #: 71 total cpu time spent up to now is 40.5 secs Computing kpt #: 72 total cpu time spent up to now is 41.1 secs Computing kpt #: 73 total cpu time spent up to now is 41.7 secs Computing kpt #: 74 total cpu time spent up to now is 42.2 secs Computing kpt #: 75 total cpu time spent up to now is 42.8 secs Computing kpt #: 76 total cpu time spent up to now is 43.4 secs Computing kpt #: 77 total cpu time spent up to now is 44.0 secs Computing kpt #: 78 total cpu time spent up to now is 44.6 secs Computing kpt #: 79 total cpu time spent up to now is 45.2 secs Computing kpt #: 80 total cpu time spent up to now is 45.9 secs Computing kpt #: 81 total cpu time spent up to now is 46.5 secs Computing kpt #: 82 total cpu time spent up to now is 47.0 secs Computing kpt #: 83 total cpu time spent up to now is 47.6 secs Computing kpt #: 84 total cpu time spent up to now is 48.1 secs Computing kpt #: 85 total cpu time spent up to now is 48.6 secs Computing kpt #: 86 total cpu time spent up to now is 49.2 secs Computing kpt #: 87 total cpu time spent up to now is 49.7 secs Computing kpt #: 88 total cpu time spent up to now is 50.3 secs Computing kpt #: 89 total cpu time spent up to now is 50.8 secs Computing kpt #: 90 total cpu time spent up to now is 51.3 secs Computing kpt #: 91 total cpu time spent up to now is 51.9 secs Computing kpt #: 92 total cpu time spent up to now is 52.4 secs Computing kpt #: 93 total cpu time spent up to now is 53.0 secs Computing kpt #: 94 total cpu time spent up to now is 53.5 secs Computing kpt #: 95 total cpu time spent up to now is 54.0 secs Computing kpt #: 96 total cpu time spent up to now is 54.6 secs Computing kpt #: 97 total cpu time spent up to now is 55.2 secs Computing kpt #: 98 total cpu time spent up to now is 55.8 secs Computing kpt #: 99 total cpu time spent up to now is 56.5 secs Computing kpt #: 100 total cpu time spent up to now is 57.1 secs Computing kpt #: 101 total cpu time spent up to now is 57.8 secs Computing kpt #: 102 total cpu time spent up to now is 58.5 secs Computing kpt #: 103 total cpu time spent up to now is 59.1 secs Computing kpt #: 104 total cpu time spent up to now is 59.8 secs Computing kpt #: 105 total cpu time spent up to now is 60.4 secs Computing kpt #: 106 total cpu time spent up to now is 61.0 secs Computing kpt #: 107 total cpu time spent up to now is 61.6 secs Computing kpt #: 108 total cpu time spent up to now is 62.1 secs Computing kpt #: 109 total cpu time spent up to now is 62.6 secs Computing kpt #: 110 total cpu time spent up to now is 63.1 secs Computing kpt #: 111 total cpu time spent up to now is 63.6 secs Computing kpt #: 112 total cpu time spent up to now is 64.1 secs Computing kpt #: 113 total cpu time spent up to now is 64.6 secs Computing kpt #: 114 total cpu time spent up to now is 65.1 secs Computing kpt #: 115 total cpu time spent up to now is 65.6 secs Computing kpt #: 116 total cpu time spent up to now is 66.0 secs Computing kpt #: 117 total cpu time spent up to now is 66.5 secs Computing kpt #: 118 total cpu time spent up to now is 67.0 secs Computing kpt #: 119 total cpu time spent up to now is 67.5 secs Computing kpt #: 120 total cpu time spent up to now is 68.0 secs Computing kpt #: 121 total cpu time spent up to now is 68.5 secs Computing kpt #: 122 total cpu time spent up to now is 69.0 secs Computing kpt #: 123 total cpu time spent up to now is 69.5 secs Computing kpt #: 124 total cpu time spent up to now is 70.0 secs Computing kpt #: 125 total cpu time spent up to now is 70.6 secs Computing kpt #: 126 total cpu time spent up to now is 71.1 secs Computing kpt #: 127 total cpu time spent up to now is 71.7 secs Computing kpt #: 128 total cpu time spent up to now is 72.4 secs Computing kpt #: 129 total cpu time spent up to now is 73.0 secs Computing kpt #: 130 total cpu time spent up to now is 73.7 secs Computing kpt #: 131 total cpu time spent up to now is 74.3 secs Computing kpt #: 132 total cpu time spent up to now is 74.9 secs Computing kpt #: 133 total cpu time spent up to now is 75.6 secs Computing kpt #: 134 total cpu time spent up to now is 76.2 secs Computing kpt #: 135 total cpu time spent up to now is 76.7 secs Computing kpt #: 136 total cpu time spent up to now is 77.3 secs Computing kpt #: 137 total cpu time spent up to now is 77.8 secs Computing kpt #: 138 total cpu time spent up to now is 78.4 secs Computing kpt #: 139 total cpu time spent up to now is 78.9 secs Computing kpt #: 140 total cpu time spent up to now is 79.4 secs Computing kpt #: 141 total cpu time spent up to now is 79.9 secs Computing kpt #: 142 total cpu time spent up to now is 80.4 secs Computing kpt #: 143 total cpu time spent up to now is 80.9 secs Computing kpt #: 144 total cpu time spent up to now is 81.4 secs Computing kpt #: 145 total cpu time spent up to now is 81.9 secs Computing kpt #: 146 total cpu time spent up to now is 82.4 secs Computing kpt #: 147 total cpu time spent up to now is 82.9 secs Computing kpt #: 148 total cpu time spent up to now is 83.4 secs Computing kpt #: 149 total cpu time spent up to now is 83.8 secs Computing kpt #: 150 total cpu time spent up to now is 84.3 secs Computing kpt #: 151 total cpu time spent up to now is 84.8 secs Computing kpt #: 152 total cpu time spent up to now is 85.3 secs Computing kpt #: 153 total cpu time spent up to now is 85.8 secs Computing kpt #: 154 total cpu time spent up to now is 86.3 secs Computing kpt #: 155 total cpu time spent up to now is 86.8 secs Computing kpt #: 156 total cpu time spent up to now is 87.3 secs Computing kpt #: 157 total cpu time spent up to now is 87.7 secs Computing kpt #: 158 total cpu time spent up to now is 88.2 secs Computing kpt #: 159 total cpu time spent up to now is 88.7 secs Computing kpt #: 160 total cpu time spent up to now is 89.2 secs Computing kpt #: 161 total cpu time spent up to now is 89.7 secs Computing kpt #: 162 total cpu time spent up to now is 90.2 secs Computing kpt #: 163 total cpu time spent up to now is 90.7 secs Computing kpt #: 164 total cpu time spent up to now is 91.2 secs Computing kpt #: 165 total cpu time spent up to now is 91.7 secs Computing kpt #: 166 total cpu time spent up to now is 92.2 secs Computing kpt #: 167 total cpu time spent up to now is 92.7 secs Computing kpt #: 168 total cpu time spent up to now is 93.2 secs Computing kpt #: 169 total cpu time spent up to now is 93.7 secs Computing kpt #: 170 total cpu time spent up to now is 94.2 secs Computing kpt #: 171 total cpu time spent up to now is 94.6 secs Computing kpt #: 172 total cpu time spent up to now is 95.1 secs Computing kpt #: 173 total cpu time spent up to now is 95.6 secs Computing kpt #: 174 total cpu time spent up to now is 96.1 secs Computing kpt #: 175 total cpu time spent up to now is 96.5 secs Computing kpt #: 176 total cpu time spent up to now is 97.0 secs Computing kpt #: 177 total cpu time spent up to now is 97.5 secs Computing kpt #: 178 total cpu time spent up to now is 98.0 secs Computing kpt #: 179 total cpu time spent up to now is 98.4 secs Computing kpt #: 180 total cpu time spent up to now is 98.9 secs Computing kpt #: 181 total cpu time spent up to now is 99.4 secs Computing kpt #: 182 total cpu time spent up to now is 99.9 secs Computing kpt #: 183 total cpu time spent up to now is 100.4 secs Computing kpt #: 184 total cpu time spent up to now is 100.9 secs Computing kpt #: 185 total cpu time spent up to now is 101.5 secs Computing kpt #: 186 total cpu time spent up to now is 102.0 secs Computing kpt #: 187 total cpu time spent up to now is 102.5 secs Computing kpt #: 188 total cpu time spent up to now is 103.0 secs Computing kpt #: 189 total cpu time spent up to now is 103.6 secs Computing kpt #: 190 total cpu time spent up to now is 104.1 secs Computing kpt #: 191 total cpu time spent up to now is 104.6 secs Computing kpt #: 192 total cpu time spent up to now is 105.1 secs Computing kpt #: 193 total cpu time spent up to now is 105.6 secs Computing kpt #: 194 total cpu time spent up to now is 106.1 secs Computing kpt #: 195 total cpu time spent up to now is 106.6 secs Computing kpt #: 196 total cpu time spent up to now is 107.1 secs Computing kpt #: 197 total cpu time spent up to now is 107.6 secs Computing kpt #: 198 total cpu time spent up to now is 108.1 secs Computing kpt #: 199 total cpu time spent up to now is 108.6 secs Computing kpt #: 200 total cpu time spent up to now is 109.1 secs Computing kpt #: 201 total cpu time spent up to now is 109.6 secs Computing kpt #: 202 total cpu time spent up to now is 110.1 secs Computing kpt #: 203 total cpu time spent up to now is 110.6 secs Computing kpt #: 204 total cpu time spent up to now is 111.1 secs Computing kpt #: 205 total cpu time spent up to now is 111.6 secs Computing kpt #: 206 total cpu time spent up to now is 112.0 secs Computing kpt #: 207 total cpu time spent up to now is 112.5 secs Computing kpt #: 208 total cpu time spent up to now is 113.0 secs Computing kpt #: 209 total cpu time spent up to now is 113.5 secs Computing kpt #: 210 total cpu time spent up to now is 114.0 secs Computing kpt #: 211 total cpu time spent up to now is 114.5 secs Computing kpt #: 212 total cpu time spent up to now is 115.0 secs Computing kpt #: 213 total cpu time spent up to now is 115.6 secs Computing kpt #: 214 total cpu time spent up to now is 116.1 secs Computing kpt #: 215 total cpu time spent up to now is 116.7 secs Computing kpt #: 216 total cpu time spent up to now is 117.3 secs Computing kpt #: 217 total cpu time spent up to now is 117.9 secs Computing kpt #: 218 total cpu time spent up to now is 118.5 secs Computing kpt #: 219 total cpu time spent up to now is 119.0 secs Computing kpt #: 220 total cpu time spent up to now is 119.5 secs Computing kpt #: 221 total cpu time spent up to now is 120.0 secs Computing kpt #: 222 total cpu time spent up to now is 120.5 secs Computing kpt #: 223 total cpu time spent up to now is 121.0 secs Computing kpt #: 224 total cpu time spent up to now is 121.6 secs Computing kpt #: 225 total cpu time spent up to now is 122.2 secs Computing kpt #: 226 total cpu time spent up to now is 122.7 secs Computing kpt #: 227 total cpu time spent up to now is 123.3 secs Computing kpt #: 228 total cpu time spent up to now is 123.8 secs Computing kpt #: 229 total cpu time spent up to now is 124.4 secs Computing kpt #: 230 total cpu time spent up to now is 124.9 secs Computing kpt #: 231 total cpu time spent up to now is 125.4 secs Computing kpt #: 232 total cpu time spent up to now is 126.0 secs Computing kpt #: 233 total cpu time spent up to now is 126.5 secs Computing kpt #: 234 total cpu time spent up to now is 127.0 secs Computing kpt #: 235 total cpu time spent up to now is 127.5 secs Computing kpt #: 236 total cpu time spent up to now is 128.0 secs Computing kpt #: 237 total cpu time spent up to now is 128.5 secs Computing kpt #: 238 total cpu time spent up to now is 129.0 secs Computing kpt #: 239 total cpu time spent up to now is 129.5 secs Computing kpt #: 240 total cpu time spent up to now is 130.0 secs Computing kpt #: 241 total cpu time spent up to now is 130.5 secs Computing kpt #: 242 total cpu time spent up to now is 131.0 secs Computing kpt #: 243 total cpu time spent up to now is 131.5 secs Computing kpt #: 244 total cpu time spent up to now is 132.0 secs Computing kpt #: 245 total cpu time spent up to now is 132.5 secs Computing kpt #: 246 total cpu time spent up to now is 132.9 secs Computing kpt #: 247 total cpu time spent up to now is 133.4 secs Computing kpt #: 248 total cpu time spent up to now is 133.9 secs Computing kpt #: 249 total cpu time spent up to now is 134.4 secs Computing kpt #: 250 total cpu time spent up to now is 134.9 secs Computing kpt #: 251 total cpu time spent up to now is 135.4 secs Computing kpt #: 252 total cpu time spent up to now is 135.8 secs Computing kpt #: 253 total cpu time spent up to now is 136.3 secs Computing kpt #: 254 total cpu time spent up to now is 136.8 secs Computing kpt #: 255 total cpu time spent up to now is 137.3 secs Computing kpt #: 256 total cpu time spent up to now is 137.7 secs Computing kpt #: 257 total cpu time spent up to now is 138.2 secs ethr = 1.79E-08, avg # of iterations = 16.9 total cpu time spent up to now is 138.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3911 PWs) bands (ev): -11.0871 -11.0871 -10.4451 -10.4451 0.9161 0.9161 0.9161 0.9161 1.0302 1.0302 3.1196 3.1196 3.4176 3.4176 3.4176 3.4176 3.5691 3.5691 3.6369 3.6369 3.6369 3.6369 4.0585 4.0585 4.0585 4.0585 4.0781 4.0781 4.4841 4.4841 4.4841 4.4841 4.6967 4.6967 4.7764 4.7764 4.7816 4.7816 4.7816 4.7816 4.9593 4.9593 4.9593 4.9593 5.0450 5.0450 5.0450 5.0450 5.3010 5.3010 7.5722 7.5722 7.5722 7.5722 7.6466 7.6466 7.7827 7.7827 9.7230 9.7230 9.7230 9.7230 14.7778 14.7778 14.8014 14.8014 14.8014 14.8014 k = 0.0000 0.0152-0.0000 ( 3911 PWs) bands (ev): -11.0867 -11.0867 -10.4455 -10.4455 0.9168 0.9168 0.9170 0.9170 1.0311 1.0311 3.1206 3.1206 3.4161 3.4161 3.4180 3.4180 3.5657 3.5657 3.6341 3.6341 3.6365 3.6365 4.0574 4.0574 4.0588 4.0588 4.0748 4.0748 4.4851 4.4851 4.4872 4.4872 4.6974 4.6974 4.7775 4.7775 4.7824 4.7824 4.7833 4.7833 4.9589 4.9589 4.9596 4.9596 5.0453 5.0453 5.0456 5.0456 5.3004 5.3004 7.5669 7.5669 7.5716 7.5716 7.6495 7.6495 7.7795 7.7795 9.7262 9.7262 9.7300 9.7300 14.7738 14.7738 14.7958 14.7958 14.8007 14.8007 k = 0.0000 0.0303-0.0000 ( 3907 PWs) bands (ev): -11.0857 -11.0857 -10.4467 -10.4467 0.9192 0.9192 0.9199 0.9199 1.0337 1.0337 3.1237 3.1237 3.4119 3.4119 3.4192 3.4192 3.5554 3.5554 3.6258 3.6258 3.6358 3.6358 4.0538 4.0538 4.0599 4.0599 4.0658 4.0658 4.4882 4.4882 4.4960 4.4960 4.6991 4.6991 4.7786 4.7786 4.7868 4.7868 4.7888 4.7888 4.9577 4.9577 4.9601 4.9601 5.0465 5.0465 5.0474 5.0474 5.2984 5.2984 7.5503 7.5503 7.5696 7.5696 7.6581 7.6581 7.7707 7.7707 9.7357 9.7357 9.7505 9.7505 14.7549 14.7549 14.7870 14.7870 14.7986 14.7986 k = 0.0000 0.0455-0.0000 ( 3903 PWs) bands (ev): -11.0840 -11.0840 -10.4486 -10.4486 0.9230 0.9230 0.9247 0.9247 1.0381 1.0381 3.1287 3.1287 3.4046 3.4046 3.4209 3.4209 3.5380 3.5380 3.6118 3.6118 3.6354 3.6354 4.0454 4.0454 4.0553 4.0553 4.0616 4.0616 4.4928 4.4928 4.5091 4.5091 4.7011 4.7011 4.7785 4.7785 4.7950 4.7950 4.7984 4.7984 4.9556 4.9556 4.9605 4.9605 5.0497 5.0497 5.0505 5.0505 5.2952 5.2952 7.5218 7.5218 7.5663 7.5663 7.6723 7.6723 7.7581 7.7581 9.7515 9.7515 9.7834 9.7834 14.7178 14.7178 14.7813 14.7813 14.7950 14.7950 k = 0.0000 0.0606-0.0000 ( 3911 PWs) bands (ev): -11.0816 -11.0816 -10.4513 -10.4513 0.9283 0.9283 0.9313 0.9313 1.0442 1.0442 3.1358 3.1358 3.3942 3.3942 3.4227 3.4227 3.5146 3.5146 3.5923 3.5923 3.6358 3.6358 4.0292 4.0292 4.0486 4.0486 4.0640 4.0640 4.4983 4.4983 4.5250 4.5250 4.7024 4.7024 4.7779 4.7779 4.8050 4.8050 4.8123 4.8123 4.9527 4.9527 4.9595 4.9595 5.0555 5.0555 5.0567 5.0567 5.2908 5.2908 7.4807 7.4807 7.5616 7.5616 7.6921 7.6921 7.7438 7.7438 9.7735 9.7735 9.8269 9.8269 14.6691 14.6691 14.7760 14.7760 14.7901 14.7901 k = 0.0000 0.0758-0.0000 ( 3915 PWs) bands (ev): -11.0785 -11.0785 -10.4547 -10.4547 0.9352 0.9352 0.9398 0.9398 1.0521 1.0521 3.1448 3.1448 3.3803 3.3803 3.4229 3.4229 3.4876 3.4876 3.5675 3.5675 3.6372 3.6372 4.0097 4.0097 4.0434 4.0434 4.0671 4.0671 4.5043 4.5043 4.5423 4.5423 4.7026 4.7026 4.7769 4.7769 4.8151 4.8151 4.8302 4.8302 4.9490 4.9490 4.9560 4.9560 5.0629 5.0629 5.0695 5.0695 5.2854 5.2854 7.4276 7.4276 7.5556 7.5556 7.7174 7.7174 7.7293 7.7293 9.8016 9.8016 9.8789 9.8789 14.6137 14.6137 14.7698 14.7698 14.7838 14.7838 k = 0.0000 0.0909-0.0000 ( 3919 PWs) bands (ev): -11.0747 -11.0747 -10.4589 -10.4589 0.9435 0.9435 0.9501 0.9501 1.0618 1.0618 3.1556 3.1556 3.3629 3.3629 3.4142 3.4142 3.4653 3.4653 3.5376 3.5376 3.6394 3.6394 3.9894 3.9894 4.0393 4.0393 4.0708 4.0708 4.5103 4.5103 4.5600 4.5600 4.7015 4.7015 4.7757 4.7757 4.8240 4.8240 4.8507 4.8507 4.9445 4.9445 4.9494 4.9494 5.0736 5.0736 5.0894 5.0894 5.2792 5.2792 7.3638 7.3638 7.5483 7.5483 7.7148 7.7148 7.7480 7.7480 9.8357 9.8357 9.9373 9.9373 14.5555 14.5555 14.7626 14.7626 14.7763 14.7763 k = 0.0000 0.1061-0.0000 ( 3935 PWs) bands (ev): -11.0703 -11.0703 -10.4638 -10.4638 0.9533 0.9533 0.9622 0.9622 1.0732 1.0732 3.1681 3.1681 3.3416 3.3416 3.3864 3.3864 3.4587 3.4587 3.5035 3.5035 3.6424 3.6424 3.9695 3.9695 4.0363 4.0363 4.0751 4.0751 4.5161 4.5161 4.5773 4.5773 4.6991 4.6991 4.7741 4.7741 4.8307 4.8307 4.8719 4.8719 4.9391 4.9391 4.9395 4.9395 5.0885 5.0885 5.1164 5.1164 5.2723 5.2723 7.2909 7.2909 7.5397 7.5397 7.7006 7.7006 7.7836 7.7836 9.8757 9.8757 9.9998 9.9998 14.4973 14.4973 14.7544 14.7544 14.7676 14.7676 k = 0.0000 0.1212-0.0000 ( 3939 PWs) bands (ev): -11.0653 -11.0653 -10.4694 -10.4694 0.9646 0.9646 0.9760 0.9760 1.0865 1.0865 3.1818 3.1818 3.3165 3.3165 3.3464 3.3464 3.4620 3.4620 3.4658 3.4658 3.6461 3.6461 3.9508 3.9508 4.0347 4.0347 4.0801 4.0801 4.5217 4.5217 4.5939 4.5939 4.6956 4.6956 4.7723 4.7723 4.8348 4.8348 4.8920 4.8920 4.9270 4.9270 4.9332 4.9332 5.1090 5.1090 5.1494 5.1494 5.2653 5.2653 7.2108 7.2108 7.5299 7.5299 7.6862 7.6862 7.8241 7.8241 9.9213 9.9213 10.0645 10.0645 14.4414 14.4414 14.7452 14.7452 14.7577 14.7577 k = 0.0000 0.1364-0.0000 ( 3931 PWs) bands (ev): -11.0595 -11.0595 -10.4758 -10.4758 0.9773 0.9773 0.9915 0.9915 1.1015 1.1015 3.1961 3.1961 3.2880 3.2880 3.3011 3.3011 3.4254 3.4254 3.4692 3.4692 3.6503 3.6503 3.9338 3.9338 4.0348 4.0348 4.0857 4.0857 4.5268 4.5268 4.6095 4.6095 4.6914 4.6914 4.7702 4.7702 4.8361 4.8361 4.9088 4.9088 4.9127 4.9127 4.9272 4.9272 5.1358 5.1358 5.1859 5.1859 5.2597 5.2597 7.1252 7.1252 7.5190 7.5190 7.6715 7.6715 7.8692 7.8692 9.9724 9.9724 10.1293 10.1293 14.3900 14.3900 14.7350 14.7350 14.7468 14.7468 k = 0.0000 0.1515-0.0000 ( 3935 PWs) bands (ev): -11.0532 -11.0532 -10.4828 -10.4828 0.9914 0.9914 1.0086 1.0086 1.1183 1.1183 3.2075 3.2075 3.2527 3.2527 3.2585 3.2585 3.3837 3.3837 3.4783 3.4783 3.6552 3.6552 3.9189 3.9189 4.0364 4.0364 4.0917 4.0917 4.5317 4.5317 4.6240 4.6240 4.6863 4.6863 4.7675 4.7675 4.8342 4.8342 4.8975 4.8975 4.9154 4.9154 4.9273 4.9273 5.1688 5.1688 5.2171 5.2171 5.2630 5.2630 7.0354 7.0354 7.5068 7.5068 7.6561 7.6561 7.9187 7.9187 10.0288 10.0288 10.1924 10.1924 14.3446 14.3446 14.7240 14.7240 14.7350 14.7350 k = 0.0000 0.1667-0.0000 ( 3927 PWs) bands (ev): -11.0462 -11.0462 -10.4905 -10.4905 1.0069 1.0069 1.0272 1.0272 1.1370 1.1370 3.1992 3.1992 3.2025 3.2025 3.2425 3.2425 3.3438 3.3438 3.4888 3.4888 3.6605 3.6605 3.9062 3.9062 4.0395 4.0395 4.0983 4.0983 4.5362 4.5362 4.6374 4.6374 4.6809 4.6809 4.7644 4.7644 4.8286 4.8286 4.8830 4.8830 4.9088 4.9088 4.9366 4.9366 5.2072 5.2072 5.2240 5.2240 5.2934 5.2934 6.9425 6.9425 7.4936 7.4936 7.6400 7.6400 7.9723 7.9723 10.0903 10.0903 10.2523 10.2523 14.3067 14.3067 14.7122 14.7122 14.7223 14.7223 k = 0.0000 0.1818-0.0000 ( 3935 PWs) bands (ev): -11.0386 -11.0386 -10.4988 -10.4988 1.0237 1.0237 1.0471 1.0471 1.1576 1.1576 3.1509 3.1509 3.1642 3.1642 3.2369 3.2369 3.3163 3.3163 3.5005 3.5005 3.6662 3.6662 3.8957 3.8957 4.0439 4.0439 4.1053 4.1053 4.5402 4.5402 4.6496 4.6496 4.6750 4.6750 4.7603 4.7603 4.8182 4.8182 4.8710 4.8710 4.9000 4.9000 4.9446 4.9446 5.2179 5.2179 5.2500 5.2500 5.3388 5.3388 6.8474 6.8474 7.4793 7.4793 7.6230 7.6230 8.0297 8.0297 10.1568 10.1568 10.3074 10.3074 14.2776 14.2776 14.6997 14.6997 14.7090 14.7090 k = 0.0000 0.1970-0.0000 ( 3940 PWs) bands (ev): -11.0304 -11.0304 -10.5078 -10.5078 1.0417 1.0417 1.0684 1.0684 1.1800 1.1800 3.0986 3.0986 3.1209 3.1209 3.2088 3.2088 3.3165 3.3165 3.5132 3.5132 3.6724 3.6724 3.8875 3.8875 4.0495 4.0495 4.1126 4.1126 4.5436 4.5436 4.6603 4.6603 4.6690 4.6690 4.7550 4.7550 4.8037 4.8037 4.8622 4.8622 4.8904 4.8904 4.9507 4.9507 5.2089 5.2089 5.2960 5.2960 5.3883 5.3883 6.7509 6.7509 7.4639 7.4639 7.6051 7.6051 8.0908 8.0908 10.2279 10.2279 10.3563 10.3563 14.2584 14.2584 14.6866 14.6866 14.6950 14.6950 k = 0.0000 0.2121-0.0000 ( 3932 PWs) bands (ev): -11.0216 -11.0216 -10.5174 -10.5174 1.0610 1.0610 1.0908 1.0908 1.2043 1.2043 3.0458 3.0458 3.0738 3.0738 3.1648 3.1648 3.3339 3.3339 3.5270 3.5270 3.6790 3.6790 3.8814 3.8814 4.0564 4.0564 4.1202 4.1202 4.5465 4.5465 4.6632 4.6632 4.6691 4.6691 4.7476 4.7476 4.7879 4.7879 4.8557 4.8557 4.8801 4.8801 4.9556 4.9556 5.1991 5.1991 5.3443 5.3443 5.4396 5.4396 6.6537 6.6537 7.4477 7.4477 7.5863 7.5863 8.1552 8.1552 10.3036 10.3036 10.3979 10.3979 14.2497 14.2497 14.6731 14.6731 14.6806 14.6806 k = 0.0000 0.2273-0.0000 ( 3940 PWs) bands (ev): -11.0123 -11.0123 -10.5276 -10.5276 1.0814 1.0814 1.1143 1.1143 1.2306 1.2306 2.9929 2.9929 3.0240 3.0240 3.1154 3.1154 3.3573 3.3573 3.5417 3.5417 3.6858 3.6858 3.8773 3.8773 4.0641 4.0641 4.1280 4.1280 4.5486 4.5486 4.6578 4.6578 4.6742 4.6742 4.7378 4.7378 4.7742 4.7742 4.8503 4.8503 4.8691 4.8691 4.9595 4.9595 5.1886 5.1886 5.3939 5.3939 5.4915 5.4915 6.5562 6.5562 7.4306 7.4306 7.5667 7.5667 8.2226 8.2226 10.3836 10.3836 10.4312 10.4312 14.2520 14.2520 14.6592 14.6592 14.6658 14.6658 k = 0.0000 0.2424-0.0000 ( 3948 PWs) bands (ev): -11.0025 -11.0025 -10.5383 -10.5383 1.1029 1.1029 1.1388 1.1388 1.2588 1.2588 2.9402 2.9402 2.9723 2.9723 3.0636 3.0636 3.3836 3.3836 3.5573 3.5573 3.6931 3.6931 3.8751 3.8751 4.0727 4.0727 4.1359 4.1359 4.5496 4.5496 4.6532 4.6532 4.6717 4.6717 4.7290 4.7290 4.7641 4.7641 4.8458 4.8458 4.8574 4.8574 4.9627 4.9627 5.1780 5.1780 5.4444 5.4444 5.5437 5.5437 6.4591 6.4591 7.4128 7.4128 7.5461 7.5461 8.2928 8.2928 10.4554 10.4554 10.4677 10.4677 14.2649 14.2649 14.6450 14.6450 14.6508 14.6508 k = 0.0000 0.2576-0.0000 ( 3948 PWs) bands (ev): -10.9921 -10.9921 -10.5495 -10.5495 1.1255 1.1255 1.1640 1.1640 1.2889 1.2889 2.8879 2.8879 2.9191 2.9191 3.0105 3.0105 3.4117 3.4117 3.5736 3.5736 3.7007 3.7007 3.8745 3.8745 4.0820 4.0820 4.1437 4.1437 4.5494 4.5494 4.6497 4.6497 4.6580 4.6580 4.7270 4.7270 4.7566 4.7566 4.8417 4.8417 4.8454 4.8454 4.9655 4.9655 5.1672 5.1672 5.4951 5.4951 5.5956 5.5956 6.3626 6.3626 7.3944 7.3944 7.5247 7.5247 8.3656 8.3656 10.4700 10.4700 10.5558 10.5558 14.2861 14.2861 14.6299 14.6299 14.6358 14.6358 k = 0.0000 0.2727-0.0000 ( 3956 PWs) bands (ev): -10.9812 -10.9812 -10.5613 -10.5613 1.1489 1.1489 1.1898 1.1898 1.3210 1.3210 2.8363 2.8363 2.8647 2.8647 2.9568 2.9568 3.4409 3.4409 3.5907 3.5907 3.7085 3.7085 3.8755 3.8755 4.0918 4.0918 4.1514 4.1514 4.5477 4.5477 4.6360 4.6360 4.6476 4.6476 4.7303 4.7303 4.7506 4.7506 4.8328 4.8328 4.8382 4.8382 4.9680 4.9680 5.1564 5.1564 5.5455 5.5455 5.6468 5.6468 6.2672 6.2672 7.3755 7.3755 7.5026 7.5026 8.4406 8.4406 10.4749 10.4749 10.6477 10.6477 14.3054 14.3054 14.5461 14.5461 14.6177 14.6177 k = 0.0000 0.2879-0.0000 ( 3968 PWs) bands (ev): -10.9698 -10.9698 -10.5735 -10.5735 1.1731 1.1731 1.2160 1.2160 1.3550 1.3550 2.7856 2.7856 2.8094 2.8094 2.9029 2.9029 3.4708 3.4708 3.6082 3.6082 3.7166 3.7166 3.8779 3.8779 4.1020 4.1020 4.1588 4.1588 4.5445 4.5445 4.6102 4.6102 4.6470 4.6470 4.7340 4.7340 4.7468 4.7468 4.8198 4.8198 4.8353 4.8353 4.9703 4.9703 5.1456 5.1456 5.5952 5.5952 5.6971 5.6971 6.1734 6.1734 7.3562 7.3562 7.4798 7.4798 8.5178 8.5178 10.4701 10.4701 10.7431 10.7431 14.2791 14.2791 14.4840 14.4840 14.6035 14.6035 k = 0.0000 0.3030-0.0000 ( 3976 PWs) bands (ev): -10.9580 -10.9580 -10.5861 -10.5861 1.1981 1.1981 1.2425 1.2425 1.3909 1.3909 2.7362 2.7362 2.7534 2.7534 2.8493 2.8493 3.5009 3.5009 3.6259 3.6259 3.7254 3.7254 3.8816 3.8816 4.1124 4.1124 4.1656 4.1656 4.5401 4.5401 4.5829 4.5829 4.6479 4.6479 4.7327 4.7327 4.7490 4.7490 4.8065 4.8065 4.8335 4.8335 4.9724 4.9724 5.1348 5.1348 5.6434 5.6434 5.7460 5.7460 6.0819 6.0819 7.3368 7.3368 7.4564 7.4564 8.5967 8.5967 10.4559 10.4559 10.8420 10.8420 14.1760 14.1760 14.5095 14.5095 14.5904 14.5904 k = 0.0000 0.3182-0.0000 ( 3980 PWs) bands (ev): -10.9457 -10.9457 -10.5991 -10.5991 1.2235 1.2235 1.2691 1.2691 1.4287 1.4287 2.6882 2.6882 2.6967 2.6967 2.7965 2.7965 3.5310 3.5310 3.6439 3.6439 3.7348 3.7348 3.8867 3.8867 4.1226 4.1226 4.1718 4.1718 4.5347 4.5347 4.5555 4.5555 4.6500 4.6500 4.7273 4.7273 4.7546 4.7546 4.7931 4.7931 4.8331 4.8331 4.9747 4.9747 5.1242 5.1242 5.6889 5.6889 5.7931 5.7931 5.9939 5.9939 7.3174 7.3174 7.4326 7.4326 8.6773 8.6773 10.4327 10.4327 10.9442 10.9442 14.0446 14.0446 14.5650 14.5650 14.5776 14.5776 k = 0.0000 0.3333-0.0000 ( 3972 PWs) bands (ev): -10.9331 -10.9331 -10.6126 -10.6126 1.2494 1.2494 1.2955 1.2955 1.4684 1.4684 2.6395 2.6395 2.6421 2.6421 2.7448 2.7448 3.5604 3.5604 3.6615 3.6615 3.7452 3.7452 3.8931 3.8931 4.1324 4.1324 4.1772 4.1772 4.5286 4.5286 4.5288 4.5288 4.6533 4.6533 4.7209 4.7209 4.7601 4.7601 4.7795 4.7795 4.8353 4.8353 4.9771 4.9771 5.1139 5.1139 5.7280 5.7280 5.8383 5.8383 5.9130 5.9130 7.2984 7.2984 7.4086 7.4086 8.7593 8.7593 10.4010 10.4010 11.0495 11.0495 13.9059 13.9059 14.5614 14.5614 14.5643 14.5643 k = 0.0000 0.3485-0.0000 ( 3976 PWs) bands (ev): -10.9200 -10.9200 -10.6263 -10.6263 1.2754 1.2754 1.3215 1.3215 1.5098 1.5098 2.5818 2.5818 2.5980 2.5980 2.6946 2.6946 3.5887 3.5887 3.6782 3.6782 3.7569 3.7569 3.9007 3.9007 4.1412 4.1412 4.1815 4.1815 4.5037 4.5037 4.5222 4.5222 4.6573 4.6573 4.7140 4.7140 4.7639 4.7639 4.7660 4.7660 4.8405 4.8405 4.9795 4.9795 5.1037 5.1037 5.7426 5.7426 5.8572 5.8572 5.8809 5.8809 7.2798 7.2798 7.3845 7.3845 8.8425 8.8425 10.3616 10.3616 11.1579 11.1579 13.7648 13.7648 14.5498 14.5498 14.5516 14.5516 k = 0.0000 0.3636-0.0000 ( 3976 PWs) bands (ev): -10.9066 -10.9066 -10.6404 -10.6404 1.3013 1.3013 1.3467 1.3467 1.5529 1.5529 2.5237 2.5237 2.5564 2.5564 2.6465 2.6465 3.6154 3.6154 3.6933 3.6933 3.7705 3.7705 3.9095 3.9095 4.1486 4.1486 4.1845 4.1845 4.4810 4.4810 4.5157 4.5157 4.6618 4.6618 4.7068 4.7068 4.7528 4.7528 4.7656 4.7656 4.8495 4.8495 4.9821 4.9821 5.0939 5.0939 5.6984 5.6984 5.8608 5.8608 5.9207 5.9207 7.2622 7.2622 7.3605 7.3605 8.9267 8.9267 10.3152 10.3152 11.2690 11.2690 13.6229 13.6229 14.5386 14.5386 14.5398 14.5398 k = 0.0000 0.3788-0.0000 ( 3960 PWs) bands (ev): -10.8929 -10.8929 -10.6547 -10.6547 1.3268 1.3268 1.3709 1.3709 1.5976 1.5976 2.4654 2.4654 2.5178 2.5178 2.6008 2.6008 3.6401 3.6401 3.7064 3.7064 3.7862 3.7862 3.9194 3.9194 4.1540 4.1540 4.1860 4.1860 4.4616 4.4616 4.5094 4.5094 4.6665 4.6665 4.6997 4.6997 4.7402 4.7402 4.7653 4.7653 4.8626 4.8626 4.9851 4.9851 5.0846 5.0846 5.6271 5.6271 5.8920 5.8920 5.9574 5.9574 7.2457 7.2457 7.3369 7.3369 9.0116 9.0116 10.2625 10.2625 11.3829 11.3829 13.4811 13.4811 14.5282 14.5282 14.5289 14.5289 k = 0.0000 0.3939-0.0000 ( 3956 PWs) bands (ev): -10.8789 -10.8789 -10.6693 -10.6693 1.3516 1.3516 1.3935 1.3935 1.6439 1.6439 2.4068 2.4068 2.4826 2.4826 2.5578 2.5578 3.6622 3.6622 3.7172 3.7172 3.8041 3.8041 3.9299 3.9299 4.1567 4.1567 4.1859 4.1859 4.4464 4.4464 4.5033 4.5033 4.6710 4.6710 4.6925 4.6925 4.7286 4.7286 4.7632 4.7632 4.8794 4.8794 4.9881 4.9881 5.0757 5.0757 5.5526 5.5526 5.9270 5.9270 5.9903 5.9903 7.2308 7.2308 7.3139 7.3139 9.0970 9.0970 10.2042 10.2042 11.4994 11.4994 13.3396 13.3396 14.5186 14.5186 14.5190 14.5190 k = 0.0000 0.4091-0.0000 ( 3968 PWs) bands (ev): -10.8646 -10.8646 -10.6841 -10.6841 1.3753 1.3753 1.4140 1.4140 1.6916 1.6916 2.3483 2.3483 2.4512 2.4512 2.5180 2.5180 3.6815 3.6815 3.7258 3.7258 3.8236 3.8236 3.9404 3.9404 4.1565 4.1565 4.1840 4.1840 4.4361 4.4361 4.4974 4.4974 4.6745 4.6745 4.6855 4.6855 4.7190 4.7190 4.7599 4.7599 4.8998 4.8998 4.9914 4.9914 5.0673 5.0673 5.4795 5.4795 5.9608 5.9608 6.0191 6.0191 7.2179 7.2179 7.2919 7.2919 9.1828 9.1828 10.1411 10.1411 11.6184 11.6184 13.1987 13.1987 14.5101 14.5101 14.5103 14.5103 k = 0.0000 0.4242-0.0000 ( 3976 PWs) bands (ev): -10.8501 -10.8501 -10.6990 -10.6990 1.3974 1.3974 1.4320 1.4320 1.7408 1.7408 2.2899 2.2899 2.4243 2.4243 2.4820 2.4820 3.6979 3.6979 3.7324 3.7324 3.8443 3.8443 3.9502 3.9502 4.1538 4.1538 4.1804 4.1804 4.4309 4.4309 4.4915 4.4915 4.6759 4.6759 4.6790 4.6790 4.7127 4.7127 4.7557 4.7557 4.9238 4.9238 4.9949 4.9949 5.0595 5.0595 5.4091 5.4091 5.9920 5.9920 6.0434 6.0434 7.2073 7.2073 7.2711 7.2711 9.2686 9.2686 10.0737 10.0737 11.7397 11.7397 13.0588 13.0588 14.5027 14.5027 14.5028 14.5028 k = 0.0000 0.4394-0.0000 ( 3968 PWs) bands (ev): -10.8354 -10.8354 -10.7141 -10.7141 1.4175 1.4175 1.4468 1.4468 1.7912 1.7912 2.2318 2.2318 2.4025 2.4025 2.4502 2.4502 3.7114 3.7114 3.7372 3.7372 3.8659 3.8659 3.9581 3.9581 4.1496 4.1496 4.1755 4.1755 4.4305 4.4305 4.4855 4.4855 4.6731 4.6731 4.6741 4.6741 4.7110 4.7110 4.7509 4.7509 4.9511 4.9511 4.9987 4.9987 5.0530 5.0530 5.3423 5.3423 6.0196 6.0196 6.0627 6.0627 7.1994 7.1994 7.2520 7.2520 9.3543 9.3543 10.0025 10.0025 11.8633 11.8633 12.9200 12.9200 14.4966 14.4966 14.4966 14.4966 k = 0.0000 0.4545-0.0000 ( 3964 PWs) bands (ev): -10.8205 -10.8205 -10.7293 -10.7293 1.4349 1.4349 1.4580 1.4580 1.8430 1.8430 2.1741 2.1741 2.3864 2.3864 2.4231 2.4231 3.7221 3.7221 3.7403 3.7403 3.8874 3.8874 3.9623 3.9623 4.1458 4.1458 4.1692 4.1692 4.4339 4.4339 4.4792 4.4792 4.6681 4.6681 4.6701 4.6701 4.7132 4.7132 4.7457 4.7457 4.9806 4.9806 5.0028 5.0028 5.0487 5.0487 5.2794 5.2794 6.0432 6.0432 6.0767 6.0767 7.1945 7.1945 7.2350 7.2350 9.4397 9.4397 9.9283 9.9283 11.9891 11.9891 12.7823 12.7823 14.4917 14.4917 14.4917 14.4917 k = 0.0000 0.4697-0.0000 ( 3964 PWs) bands (ev): -10.8054 -10.8054 -10.7445 -10.7445 1.4491 1.4491 1.4651 1.4651 1.8958 1.8958 2.1169 2.1169 2.3764 2.3764 2.4014 2.4014 3.7303 3.7303 3.7419 3.7419 3.9081 3.9081 3.9614 3.9614 4.1439 4.1439 4.1622 4.1622 4.4400 4.4400 4.4721 4.4721 4.6644 4.6644 4.6659 4.6659 4.7176 4.7176 4.7401 4.7401 5.0068 5.0068 5.0071 5.0071 5.0524 5.0524 5.2207 5.2207 6.0622 6.0622 6.0851 6.0851 7.1930 7.1930 7.2205 7.2205 9.5244 9.5244 9.8513 9.8513 12.1168 12.1168 12.6461 12.6461 14.4882 14.4882 14.4882 14.4882 k = 0.0000 0.4848-0.0000 ( 3972 PWs) bands (ev): -10.7903 -10.7903 -10.7598 -10.7598 1.4596 1.4596 1.4677 1.4677 1.9497 1.9497 2.0604 2.0604 2.3729 2.3729 2.3855 2.3855 3.7361 3.7361 3.7417 3.7417 3.9270 3.9270 3.9549 3.9549 4.1450 4.1450 4.1552 4.1552 4.4478 4.4478 4.4644 4.4644 4.6621 4.6621 4.6629 4.6629 4.7228 4.7228 4.7343 4.7343 5.0114 5.0114 5.0165 5.0165 5.0773 5.0773 5.1668 5.1668 6.0762 6.0762 6.0878 6.0878 7.1948 7.1948 7.2087 7.2087 9.6083 9.6083 9.7720 9.7720 12.2465 12.2465 12.5113 12.5113 14.4860 14.4860 14.4861 14.4861 k = 0.0000 0.5000-0.0000 ( 3980 PWs) bands (ev): -10.7750 -10.7750 -10.7750 -10.7750 1.4658 1.4658 1.4658 1.4658 2.0046 2.0046 2.0046 2.0046 2.3759 2.3759 2.3759 2.3759 3.7398 3.7398 3.7398 3.7398 3.9430 3.9430 3.9430 3.9430 4.1490 4.1490 4.1490 4.1490 4.4561 4.4561 4.4561 4.4561 4.6615 4.6615 4.6615 4.6615 4.7285 4.7285 4.7285 4.7285 5.0152 5.0152 5.0152 5.0152 5.1183 5.1183 5.1183 5.1183 6.0848 6.0848 6.0848 6.0848 7.2001 7.2001 7.2001 7.2001 9.6909 9.6909 9.6909 9.6909 12.3780 12.3780 12.3780 12.3780 14.4853 14.4853 14.4853 14.4853 k = 0.0000 0.5000-0.0000 ( 3980 PWs) bands (ev): -10.7750 -10.7750 -10.7750 -10.7750 1.4658 1.4658 1.4658 1.4658 2.0046 2.0046 2.0046 2.0046 2.3759 2.3759 2.3759 2.3759 3.7398 3.7398 3.7398 3.7398 3.9430 3.9430 3.9430 3.9430 4.1490 4.1490 4.1490 4.1490 4.4561 4.4561 4.4561 4.4561 4.6615 4.6615 4.6615 4.6615 4.7285 4.7285 4.7285 4.7285 5.0152 5.0152 5.0152 5.0152 5.1183 5.1183 5.1183 5.1183 6.0848 6.0848 6.0848 6.0848 7.2001 7.2001 7.2001 7.2001 9.6909 9.6909 9.6909 9.6909 12.3780 12.3780 12.3780 12.3780 14.4853 14.4853 14.4853 14.4853 k = 0.0152 0.5000-0.0000 ( 3968 PWs) bands (ev): -10.7750 -10.7750 -10.7750 -10.7750 1.4609 1.4609 1.4697 1.4697 1.9993 1.9993 2.0105 2.0105 2.3756 2.3756 2.3774 2.3774 3.7376 3.7376 3.7432 3.7432 3.9408 3.9408 3.9450 3.9450 4.1478 4.1478 4.1498 4.1498 4.4481 4.4481 4.4626 4.4626 4.6574 4.6574 4.6662 4.6662 4.7263 4.7263 4.7310 4.7310 5.0026 5.0026 5.0200 5.0200 5.1206 5.1206 5.1260 5.1260 6.0814 6.0814 6.0876 6.0876 7.1983 7.1983 7.2001 7.2001 9.6911 9.6911 9.6925 9.6925 12.3733 12.3733 12.3762 12.3762 14.4847 14.4847 14.4853 14.4853 k = 0.0303 0.5000-0.0000 ( 3964 PWs) bands (ev): -10.7750 -10.7750 -10.7750 -10.7750 1.4550 1.4550 1.4722 1.4722 1.9948 1.9948 2.0169 2.0169 2.3765 2.3765 2.3801 2.3801 3.7362 3.7362 3.7474 3.7474 3.9384 3.9384 3.9467 3.9467 4.1462 4.1462 4.1499 4.1499 4.4388 4.4388 4.4674 4.4674 4.6538 4.6538 4.6708 4.6708 4.7243 4.7243 4.7336 4.7336 4.9860 4.9860 5.0162 5.0162 5.1335 5.1335 5.1400 5.1400 6.0774 6.0774 6.0897 6.0897 7.1946 7.1946 7.1984 7.1984 9.6929 9.6929 9.6957 9.6957 12.3621 12.3621 12.3679 12.3679 14.4835 14.4835 14.4847 14.4847 k = 0.0455 0.5000-0.0000 ( 3964 PWs) bands (ev): -10.7749 -10.7749 -10.7749 -10.7749 1.4481 1.4481 1.4735 1.4735 1.9910 1.9910 2.0235 2.0235 2.3786 2.3786 2.3840 2.3840 3.7358 3.7358 3.7526 3.7526 3.9357 3.9357 3.9483 3.9483 4.1443 4.1443 4.1495 4.1495 4.4285 4.4285 4.4703 4.4703 4.6509 4.6509 4.6752 4.6752 4.7224 4.7224 4.7365 4.7365 4.9680 4.9680 5.0069 5.0069 5.1539 5.1539 5.1576 5.1576 6.0727 6.0727 6.0912 6.0912 7.1893 7.1893 7.1949 7.1949 9.6964 9.6964 9.7006 9.7006 12.3445 12.3445 12.3532 12.3532 14.4821 14.4821 14.4836 14.4836 k = 0.0606 0.5000-0.0000 ( 3972 PWs) bands (ev): -10.7748 -10.7748 -10.7748 -10.7748 1.4404 1.4404 1.4735 1.4735 1.9880 1.9880 2.0302 2.0302 2.3816 2.3816 2.3891 2.3891 3.7364 3.7364 3.7588 3.7588 3.9327 3.9327 3.9496 3.9496 4.1421 4.1421 4.1484 4.1484 4.4175 4.4175 4.4711 4.4711 4.6488 4.6488 4.6787 4.6787 4.7207 4.7207 4.7398 4.7398 4.9500 4.9500 4.9950 4.9950 5.1774 5.1774 5.1786 5.1786 6.0675 6.0675 6.0919 6.0919 7.1822 7.1822 7.1896 7.1896 9.7014 9.7014 9.7071 9.7071 12.3208 12.3208 12.3324 12.3324 14.4807 14.4807 14.4826 14.4826 k = 0.0758 0.5000-0.0000 ( 3968 PWs) bands (ev): -10.7747 -10.7747 -10.7747 -10.7747 1.4321 1.4321 1.4721 1.4721 1.9860 1.9860 2.0368 2.0368 2.3859 2.3859 2.3955 2.3955 3.7379 3.7379 3.7658 3.7658 3.9294 3.9294 3.9508 3.9508 4.1399 4.1399 4.1468 4.1468 4.4061 4.4061 4.4699 4.4699 4.6475 4.6475 4.6811 4.6811 4.7193 4.7193 4.7439 4.7439 4.9328 4.9328 4.9824 4.9824 5.1988 5.1988 5.2058 5.2058 6.0618 6.0618 6.0922 6.0922 7.1737 7.1737 7.1828 7.1828 9.7076 9.7076 9.7149 9.7149 12.2913 12.2913 12.3057 12.3057 14.4800 14.4800 14.4819 14.4819 k = 0.0909 0.5000-0.0000 ( 3964 PWs) bands (ev): -10.7746 -10.7746 -10.7745 -10.7745 1.4234 1.4234 1.4695 1.4695 1.9847 1.9847 2.0432 2.0432 2.3912 2.3912 2.4032 2.4032 3.7402 3.7402 3.7736 3.7736 3.9260 3.9260 3.9520 3.9520 4.1377 4.1377 4.1446 4.1446 4.3944 4.3944 4.4668 4.4668 4.6468 4.6468 4.6819 4.6819 4.7183 4.7183 4.7486 4.7486 4.9168 4.9168 4.9697 4.9697 5.2212 5.2212 5.2346 5.2346 6.0558 6.0558 6.0918 6.0918 7.1636 7.1636 7.1744 7.1744 9.7150 9.7150 9.7239 9.7239 12.2564 12.2564 12.2736 12.2736 14.4803 14.4803 14.4823 14.4823 k = 0.1061 0.5000-0.0000 ( 3970 PWs) bands (ev): -10.7744 -10.7744 -10.7744 -10.7744 1.4142 1.4142 1.4658 1.4658 1.9842 1.9842 2.0492 2.0492 2.3975 2.3975 2.4120 2.4120 3.7434 3.7434 3.7822 3.7822 3.9222 3.9222 3.9529 3.9529 4.1356 4.1356 4.1417 4.1417 4.3826 4.3826 4.4620 4.4620 4.6464 4.6464 4.6811 4.6811 4.7174 4.7174 4.7541 4.7541 4.9020 4.9020 4.9573 4.9573 5.2446 5.2446 5.2644 5.2644 6.0494 6.0494 6.0910 6.0910 7.1523 7.1523 7.1647 7.1647 9.7233 9.7233 9.7339 9.7339 12.2165 12.2165 12.2364 12.2364 14.4822 14.4822 14.4843 14.4843 k = 0.1212 0.5000-0.0000 ( 3978 PWs) bands (ev): -10.7743 -10.7743 -10.7742 -10.7742 1.4049 1.4049 1.4609 1.4609 1.9843 1.9843 2.0546 2.0546 2.4049 2.4049 2.4219 2.4219 3.7473 3.7473 3.7915 3.7915 3.9183 3.9183 3.9538 3.9538 4.1337 4.1337 4.1384 4.1384 4.3709 4.3709 4.4558 4.4558 4.6461 4.6461 4.6785 4.6785 4.7168 4.7168 4.7600 4.7600 4.8886 4.8886 4.9456 4.9456 5.2686 5.2686 5.2948 5.2948 6.0428 6.0428 6.0896 6.0896 7.1398 7.1398 7.1536 7.1536 9.7321 9.7321 9.7445 9.7445 12.1724 12.1724 12.1949 12.1949 14.4859 14.4859 14.4883 14.4883 k = 0.1364 0.5000-0.0000 ( 3972 PWs) bands (ev): -10.7741 -10.7741 -10.7740 -10.7740 1.3955 1.3955 1.4551 1.4551 1.9850 1.9850 2.0594 2.0594 2.4131 2.4131 2.4329 2.4329 3.7519 3.7519 3.8014 3.8014 3.9142 3.9142 3.9547 3.9547 4.1322 4.1322 4.1347 4.1347 4.3596 4.3596 4.4487 4.4487 4.6456 4.6456 4.6743 4.6743 4.7164 4.7164 4.7662 4.7662 4.8767 4.8767 4.9345 4.9345 5.2932 5.2932 5.3256 5.3256 6.0361 6.0361 6.0880 6.0880 7.1263 7.1263 7.1415 7.1415 9.7413 9.7413 9.7556 9.7556 12.1246 12.1246 12.1497 12.1497 14.4916 14.4916 14.4948 14.4948 k = 0.1515 0.5000-0.0000 ( 3972 PWs) bands (ev): -10.7739 -10.7739 -10.7738 -10.7738 1.3860 1.3860 1.4486 1.4486 1.9861 1.9861 2.0635 2.0635 2.4223 2.4223 2.4448 2.4448 3.7571 3.7571 3.8117 3.8117 3.9101 3.9101 3.9556 3.9556 4.1307 4.1307 4.1311 4.1311 4.3487 4.3487 4.4410 4.4410 4.6447 4.6447 4.6687 4.6687 4.7160 4.7160 4.7722 4.7722 4.8662 4.8662 4.9243 4.9243 5.3182 5.3182 5.3564 5.3564 6.0295 6.0295 6.0860 6.0860 7.1120 7.1120 7.1284 7.1284 9.7505 9.7505 9.7668 9.7668 12.0740 12.0740 12.1016 12.1016 14.4993 14.4993 14.5037 14.5037 k = 0.1667 0.5000-0.0000 ( 3980 PWs) bands (ev): -10.7736 -10.7736 -10.7735 -10.7735 1.3767 1.3767 1.4413 1.4413 1.9875 1.9875 2.0669 2.0669 2.4323 2.4323 2.4575 2.4575 3.7628 3.7628 3.8222 3.8222 3.9060 3.9060 3.9565 3.9565 4.1265 4.1265 4.1305 4.1305 4.3384 4.3384 4.4328 4.4328 4.6431 4.6431 4.6616 4.6616 4.7155 4.7155 4.7778 4.7778 4.8572 4.8572 4.9148 4.9148 5.3434 5.3434 5.3871 5.3871 6.0230 6.0230 6.0838 6.0838 7.0970 7.0970 7.1145 7.1145 9.7595 9.7595 9.7778 9.7778 12.0212 12.0212 12.0511 12.0511 14.5084 14.5084 14.5148 14.5148 k = 0.1818 0.5000-0.0000 ( 3974 PWs) bands (ev): -10.7734 -10.7734 -10.7733 -10.7733 1.3675 1.3675 1.4335 1.4335 1.9892 1.9892 2.0696 2.0696 2.4431 2.4431 2.4710 2.4710 3.7690 3.7690 3.8328 3.8328 3.9022 3.9022 3.9575 3.9575 4.1223 4.1223 4.1305 4.1305 4.3290 4.3290 4.4246 4.4246 4.6407 4.6407 4.6534 4.6534 4.7150 4.7150 4.7828 4.7828 4.8495 4.8495 4.9062 4.9062 5.3687 5.3687 5.4174 5.4174 6.0170 6.0170 6.0814 6.0814 7.0815 7.0815 7.1000 7.1000 9.7679 9.7679 9.7883 9.7883 11.9671 11.9671 11.9992 11.9992 14.5182 14.5182 14.5273 14.5273 k = 0.1970 0.5000-0.0000 ( 3974 PWs) bands (ev): -10.7731 -10.7731 -10.7730 -10.7730 1.3586 1.3586 1.4252 1.4252 1.9909 1.9909 2.0715 2.0715 2.4546 2.4546 2.4849 2.4849 3.7755 3.7755 3.8430 3.8430 3.8988 3.8988 3.9586 3.9586 4.1181 4.1181 4.1313 4.1313 4.3203 4.3203 4.4166 4.4166 4.6374 4.6374 4.6442 4.6442 4.7143 4.7143 4.7868 4.7868 4.8432 4.8432 4.8985 4.8985 5.3940 5.3940 5.4471 5.4471 6.0114 6.0114 6.0791 6.0791 7.0657 7.0657 7.0849 7.0849 9.7756 9.7756 9.7981 9.7981 11.9125 11.9125 11.9466 11.9466 14.5275 14.5275 14.5398 14.5398 k = 0.2121 0.5000-0.0000 ( 3972 PWs) bands (ev): -10.7729 -10.7729 -10.7727 -10.7727 1.3501 1.3501 1.4167 1.4167 1.9927 1.9927 2.0727 2.0727 2.4667 2.4667 2.4991 2.4991 3.7821 3.7821 3.8523 3.8523 3.8962 3.8962 3.9597 3.9597 4.1141 4.1141 4.1330 4.1330 4.3126 4.3126 4.4090 4.4090 4.6331 4.6331 4.6340 4.6340 4.7134 4.7134 4.7896 4.7896 4.8380 4.8380 4.8917 4.8917 5.4191 5.4191 5.4759 5.4759 6.0065 6.0065 6.0767 6.0767 7.0497 7.0497 7.0696 7.0696 9.7822 9.7822 9.8068 9.8068 11.8580 11.8580 11.8940 11.8940 14.5348 14.5348 14.5502 14.5502 k = 0.2273 0.5000-0.0000 ( 3968 PWs) bands (ev): -10.7726 -10.7726 -10.7725 -10.7725 1.3419 1.3419 1.4080 1.4080 1.9945 1.9945 2.0733 2.0733 2.4792 2.4792 2.5136 2.5136 3.7889 3.7889 3.8597 3.8597 3.8953 3.8953 3.9608 3.9608 4.1105 4.1105 4.1357 4.1357 4.3059 4.3059 4.4021 4.4021 4.6231 4.6231 4.6278 4.6278 4.7124 4.7124 4.7910 4.7910 4.8339 4.8339 4.8859 4.8859 5.4439 5.4439 5.5037 5.5037 6.0025 6.0025 6.0745 6.0745 7.0337 7.0337 7.0540 7.0540 9.7875 9.7875 9.8142 9.8142 11.8044 11.8044 11.8421 11.8421 14.5389 14.5389 14.5563 14.5563 k = 0.2424 0.5000-0.0000 ( 3968 PWs) bands (ev): -10.7723 -10.7723 -10.7722 -10.7722 1.3342 1.3342 1.3992 1.3992 1.9963 1.9963 2.0732 2.0732 2.4922 2.4922 2.5280 2.5280 3.7956 3.7956 3.8641 3.8641 3.8968 3.8968 3.9618 3.9618 4.1075 4.1075 4.1396 4.1396 4.3002 4.3002 4.3959 4.3959 4.6115 4.6115 4.6215 4.6215 4.7112 4.7112 4.7910 4.7910 4.8305 4.8305 4.8809 4.8809 5.4682 5.4682 5.5302 5.5302 5.9995 5.9995 6.0726 6.0726 7.0178 7.0178 7.0383 7.0383 9.7915 9.7915 9.8200 9.8200 11.7524 11.7524 11.7915 11.7915 14.5388 14.5388 14.5564 14.5564 k = 0.2576 0.5000-0.0000 ( 3964 PWs) bands (ev): -10.7720 -10.7720 -10.7719 -10.7719 1.3269 1.3269 1.3904 1.3904 1.9979 1.9979 2.0726 2.0726 2.5053 2.5053 2.5423 2.5423 3.8021 3.8021 3.8655 3.8655 3.9009 3.9009 3.9626 3.9626 4.1054 4.1054 4.1448 4.1448 4.2955 4.2955 4.3906 4.3906 4.5993 4.5993 4.6144 4.6144 4.7097 4.7097 4.7894 4.7894 4.8277 4.8277 4.8767 4.8767 5.4919 5.4919 5.5552 5.5552 5.9976 5.9976 6.0708 6.0708 7.0022 7.0022 7.0227 7.0227 9.7939 9.7939 9.8242 9.8242 11.7025 11.7025 11.7427 11.7427 14.5345 14.5345 14.5508 14.5508 k = 0.2727 0.5000-0.0000 ( 3964 PWs) bands (ev): -10.7717 -10.7717 -10.7716 -10.7716 1.3202 1.3202 1.3817 1.3817 1.9996 1.9996 2.0714 2.0714 2.5186 2.5186 2.5563 2.5563 3.8084 3.8084 3.8647 3.8647 3.9063 3.9063 3.9631 3.9631 4.1044 4.1044 4.1513 4.1513 4.2919 4.2919 4.3862 4.3862 4.5868 4.5868 4.6063 4.6063 4.7082 4.7082 4.7866 4.7866 4.8253 4.8253 4.8730 4.8730 5.5148 5.5148 5.5785 5.5785 5.9970 5.9970 6.0695 6.0695 6.9870 6.9870 7.0073 7.0073 9.7948 9.7948 9.8265 9.8265 11.6551 11.6551 11.6962 11.6962 14.5265 14.5265 14.5407 14.5407 k = 0.2879 0.5000-0.0000 ( 3966 PWs) bands (ev): -10.7715 -10.7715 -10.7714 -10.7714 1.3140 1.3140 1.3731 1.3731 2.0011 2.0011 2.0698 2.0698 2.5320 2.5320 2.5699 2.5699 3.8143 3.8143 3.8629 3.8629 3.9118 3.9118 3.9630 3.9630 4.1047 4.1047 4.1593 4.1593 4.2894 4.2894 4.3829 4.3829 4.5739 4.5739 4.5976 4.5976 4.7065 4.7065 4.7825 4.7825 4.8232 4.8232 4.8696 4.8696 5.5368 5.5368 5.5999 5.5999 5.9978 5.9978 6.0686 6.0686 6.9722 6.9722 6.9922 6.9922 9.7941 9.7941 9.8270 9.8270 11.6108 11.6108 11.6522 11.6522 14.5158 14.5158 14.5276 14.5276 k = 0.3030 0.5000-0.0000 ( 3968 PWs) bands (ev): -10.7712 -10.7712 -10.7711 -10.7711 1.3084 1.3084 1.3648 1.3648 2.0026 2.0026 2.0678 2.0678 2.5452 2.5452 2.5829 2.5829 3.8199 3.8199 3.8609 3.8609 3.9166 3.9166 3.9622 3.9622 4.1065 4.1065 4.1688 4.1688 4.2878 4.2878 4.3806 4.3806 4.5608 4.5608 4.5881 4.5881 4.7047 4.7047 4.7775 4.7775 4.8212 4.8212 4.8664 4.8664 5.5578 5.5578 5.6193 5.6193 5.9999 5.9999 6.0681 6.0681 6.9581 6.9581 6.9776 6.9776 9.7920 9.7920 9.8256 9.8256 11.5698 11.5698 11.6112 11.6112 14.5034 14.5034 14.5130 14.5130 k = 0.3182 0.5000-0.0000 ( 3968 PWs) bands (ev): -10.7709 -10.7709 -10.7708 -10.7708 1.3034 1.3034 1.3567 1.3567 2.0041 2.0041 2.0654 2.0654 2.5582 2.5582 2.5953 2.5953 3.8251 3.8251 3.8589 3.8589 3.9204 3.9204 3.9606 3.9606 4.1099 4.1099 4.1794 4.1794 4.2873 4.2873 4.3793 4.3793 4.5477 4.5477 4.5781 4.5781 4.7029 4.7029 4.7717 4.7717 4.8194 4.8194 4.8631 4.8631 5.5775 5.5775 5.6366 5.6366 6.0034 6.0034 6.0680 6.0680 6.9447 6.9447 6.9634 6.9634 9.7885 9.7885 9.8224 9.8224 11.5324 11.5324 11.5733 11.5733 14.4898 14.4898 14.4975 14.4975 k = 0.3333 0.5000-0.0000 ( 3958 PWs) bands (ev): -10.7707 -10.7707 -10.7706 -10.7706 1.2990 1.2990 1.3489 1.3489 2.0055 2.0055 2.0628 2.0628 2.5709 2.5709 2.6068 2.6068 3.8300 3.8300 3.8572 3.8572 3.9232 3.9232 3.9582 3.9582 4.1151 4.1151 4.1911 4.1911 4.2879 4.2879 4.3790 4.3790 4.5347 4.5347 4.5675 4.5675 4.7011 4.7011 4.7654 4.7654 4.8176 4.8176 4.8595 4.8595 5.5960 5.5960 5.6518 5.6518 6.0081 6.0081 6.0684 6.0684 6.9322 6.9322 6.9499 6.9499 9.7839 9.7839 9.8175 9.8175 11.4987 11.4987 11.5386 11.5386 14.4759 14.4759 14.4820 14.4820 k = 0.3485 0.5000-0.0000 ( 3970 PWs) bands (ev): -10.7704 -10.7704 -10.7704 -10.7704 1.2952 1.2952 1.3414 1.3414 2.0070 2.0070 2.0598 2.0598 2.5831 2.5831 2.6174 2.6174 3.8344 3.8344 3.8558 3.8558 3.9248 3.9248 3.9550 3.9550 4.1217 4.1217 4.2031 4.2031 4.2895 4.2895 4.3797 4.3797 4.5217 4.5217 4.5563 4.5563 4.6992 4.6992 4.7587 4.7587 4.8158 4.8158 4.8557 4.8557 5.6131 5.6131 5.6649 5.6649 6.0139 6.0139 6.0692 6.0692 6.9205 6.9205 6.9371 6.9371 9.7784 9.7784 9.8113 9.8113 11.4688 11.4688 11.5070 11.5070 14.4620 14.4620 14.4669 14.4669 k = 0.3636 0.5000-0.0000 ( 3968 PWs) bands (ev): -10.7702 -10.7702 -10.7701 -10.7701 1.2920 1.2920 1.3344 1.3344 2.0085 2.0085 2.0567 2.0567 2.5948 2.5948 2.6270 2.6270 3.8385 3.8385 3.8548 3.8548 3.9256 3.9256 3.9512 3.9512 4.1297 4.1297 4.2149 4.2149 4.2927 4.2927 4.3811 4.3811 4.5091 4.5091 4.5445 4.5445 4.6976 4.6976 4.7518 4.7518 4.8142 4.8142 4.8517 4.8517 5.6288 5.6288 5.6760 5.6760 6.0204 6.0204 6.0703 6.0703 6.9098 6.9098 6.9252 6.9252 9.7723 9.7723 9.8039 9.8039 11.4425 11.4425 11.4788 11.4788 14.4487 14.4487 14.4525 14.4525 k = 0.3788 0.5000-0.0000 ( 3968 PWs) bands (ev): -10.7700 -10.7700 -10.7699 -10.7699 1.2895 1.2895 1.3277 1.3277 2.0100 2.0100 2.0535 2.0535 2.6057 2.6057 2.6355 2.6355 3.8422 3.8422 3.8542 3.8542 3.9256 3.9256 3.9470 3.9470 4.1388 4.1388 4.2256 4.2256 4.2979 4.2979 4.3834 4.3834 4.4969 4.4969 4.5323 4.5323 4.6960 4.6960 4.7448 4.7448 4.8127 4.8127 4.8474 4.8474 5.6431 5.6431 5.6852 5.6852 6.0276 6.0276 6.0716 6.0716 6.9002 6.9002 6.9142 6.9142 9.7660 9.7660 9.7957 9.7957 11.4200 11.4200 11.4536 11.4536 14.4361 14.4361 14.4391 14.4391 k = 0.3939 0.5000-0.0000 ( 3976 PWs) bands (ev): -10.7698 -10.7698 -10.7698 -10.7698 1.2876 1.2876 1.3214 1.3214 2.0117 2.0117 2.0501 2.0501 2.6159 2.6159 2.6429 2.6429 3.8456 3.8456 3.8539 3.8539 3.9250 3.9250 3.9424 3.9424 4.1488 4.1488 4.2339 4.2339 4.3056 4.3056 4.3862 4.3862 4.4852 4.4852 4.5195 4.5195 4.6947 4.6947 4.7378 4.7378 4.8114 4.8114 4.8429 4.8429 5.6558 5.6558 5.6926 5.6926 6.0349 6.0349 6.0730 6.0730 6.8916 6.8916 6.9041 6.9041 9.7597 9.7597 9.7870 9.7870 11.4009 11.4009 11.4315 11.4315 14.4245 14.4245 14.4269 14.4269 k = 0.4091 0.5000-0.0000 ( 3980 PWs) bands (ev): -10.7697 -10.7697 -10.7696 -10.7696 1.2862 1.2862 1.3156 1.3156 2.0135 2.0135 2.0467 2.0467 2.6253 2.6253 2.6490 2.6490 3.8487 3.8487 3.8541 3.8541 3.9239 3.9239 3.9377 3.9377 4.1594 4.1594 4.2394 4.2394 4.3162 4.3162 4.3896 4.3896 4.4742 4.4742 4.5062 4.5062 4.6937 4.6937 4.7310 4.7310 4.8105 4.8105 4.8383 4.8383 5.6670 5.6670 5.6984 5.6984 6.0422 6.0422 6.0744 6.0744 6.8843 6.8843 6.8952 6.8952 9.7538 9.7538 9.7782 9.7782 11.3853 11.3853 11.4124 11.4124 14.4141 14.4141 14.4160 14.4160 k = 0.4242 0.5000-0.0000 ( 3972 PWs) bands (ev): -10.7695 -10.7695 -10.7695 -10.7695 1.2856 1.2856 1.3103 1.3103 2.0154 2.0154 2.0434 2.0434 2.6337 2.6337 2.6540 2.6540 3.8514 3.8514 3.8546 3.8546 3.9226 3.9226 3.9333 3.9333 4.1704 4.1704 4.2419 4.2419 4.3292 4.3292 4.3935 4.3935 4.4640 4.4640 4.4925 4.4925 4.6932 4.6932 4.7245 4.7245 4.8099 4.8099 4.8338 4.8338 5.6768 5.6768 5.7028 5.7028 6.0493 6.0493 6.0756 6.0756 6.8781 6.8781 6.8873 6.8873 9.7486 9.7486 9.7697 9.7697 11.3728 11.3728 11.3960 11.3960 14.4051 14.4051 14.4065 14.4065 k = 0.4394 0.5000-0.0000 ( 3968 PWs) bands (ev): -10.7694 -10.7694 -10.7694 -10.7694 1.2855 1.2855 1.3054 1.3054 2.0175 2.0175 2.0400 2.0400 2.6412 2.6412 2.6577 2.6577 3.8538 3.8538 3.8554 3.8554 3.9212 3.9212 3.9291 3.9291 4.1814 4.1814 4.2417 4.2417 4.3439 4.3439 4.3976 4.3976 4.4548 4.4548 4.4785 4.4785 4.6932 4.6932 4.7184 4.7184 4.8099 4.8099 4.8294 4.8294 5.6852 5.6852 5.7058 5.7058 6.0558 6.0558 6.0765 6.0765 6.8732 6.8732 6.8806 6.8806 9.7443 9.7443 9.7617 9.7617 11.3634 11.3634 11.3824 11.3824 14.3976 14.3976 14.3987 14.3987 k = 0.4545 0.5000-0.0000 ( 3964 PWs) bands (ev): -10.7693 -10.7693 -10.7693 -10.7693 1.2860 1.2860 1.3010 1.3010 2.0197 2.0197 2.0367 2.0367 2.6475 2.6475 2.6601 2.6601 3.8557 3.8557 3.8562 3.8562 3.9200 3.9200 3.9255 3.9255 4.1923 4.1923 4.2392 4.2392 4.3595 4.3595 4.4017 4.4017 4.4466 4.4466 4.4642 4.4642 4.6937 4.6937 4.7127 4.7127 4.8104 4.8104 4.8253 4.8253 5.6922 5.6922 5.7075 5.7075 6.0615 6.0615 6.0768 6.0768 6.8696 6.8696 6.8752 6.8752 9.7413 9.7413 9.7547 9.7547 11.3568 11.3568 11.3713 11.3713 14.3917 14.3917 14.3924 14.3924 k = 0.4697 0.5000-0.0000 ( 3962 PWs) bands (ev): -10.7692 -10.7692 -10.7692 -10.7692 1.2871 1.2871 1.2972 1.2972 2.0222 2.0222 2.0335 2.0335 2.6527 2.6527 2.6612 2.6612 3.8570 3.8570 3.8570 3.8570 3.9191 3.9191 3.9225 3.9225 4.2027 4.2027 4.2348 4.2348 4.3753 4.3753 4.4053 4.4053 4.4395 4.4395 4.4502 4.4502 4.6950 4.6950 4.7077 4.7077 4.8114 4.8114 4.8215 4.8215 5.6978 5.6978 5.7080 5.7080 6.0664 6.0664 6.0765 6.0765 6.8672 6.8672 6.8710 6.8710 9.7397 9.7397 9.7487 9.7487 11.3530 11.3530 11.3627 11.3627 14.3874 14.3874 14.3879 14.3879 k = 0.4848 0.5000-0.0000 ( 3942 PWs) bands (ev): -10.7692 -10.7692 -10.7692 -10.7692 1.2888 1.2888 1.2939 1.2939 2.0248 2.0248 2.0305 2.0305 2.6567 2.6567 2.6610 2.6610 3.8578 3.8578 3.8578 3.8578 3.9189 3.9189 3.9205 3.9205 4.2125 4.2125 4.2287 4.2287 4.3903 4.3903 4.4070 4.4070 4.4342 4.4342 4.4381 4.4381 4.6971 4.6971 4.7035 4.7035 4.8132 4.8132 4.8183 4.8183 5.7023 5.7023 5.7073 5.7073 6.0704 6.0704 6.0754 6.0754 6.8662 6.8662 6.8681 6.8681 9.7396 9.7396 9.7442 9.7442 11.3517 11.3517 11.3566 11.3566 14.3849 14.3849 14.3851 14.3851 k = 0.5000 0.5000-0.0000 ( 3932 PWs) bands (ev): -10.7692 -10.7692 -10.7692 -10.7692 1.2911 1.2911 1.2911 1.2911 2.0276 2.0276 2.0276 2.0276 2.6595 2.6595 2.6595 2.6595 3.8581 3.8581 3.8581 3.8581 3.9193 3.9193 3.9193 3.9193 4.2212 4.2212 4.2212 4.2212 4.4023 4.4023 4.4023 4.4023 4.4325 4.4325 4.4325 4.4325 4.6999 4.6999 4.6999 4.6999 4.8155 4.8155 4.8155 4.8155 5.7054 5.7054 5.7054 5.7054 6.0734 6.0734 6.0734 6.0734 6.8665 6.8665 6.8665 6.8665 9.7411 9.7411 9.7411 9.7411 11.3530 11.3530 11.3530 11.3530 14.3841 14.3841 14.3841 14.3841 k = 0.5000 0.5000-0.0000 ( 3932 PWs) bands (ev): -10.7692 -10.7692 -10.7692 -10.7692 1.2911 1.2911 1.2911 1.2911 2.0276 2.0276 2.0276 2.0276 2.6595 2.6595 2.6595 2.6595 3.8581 3.8581 3.8581 3.8581 3.9193 3.9193 3.9193 3.9193 4.2212 4.2212 4.2212 4.2212 4.4023 4.4023 4.4023 4.4023 4.4325 4.4325 4.4325 4.4325 4.6999 4.6999 4.6999 4.6999 4.8155 4.8155 4.8155 4.8155 5.7054 5.7054 5.7054 5.7054 6.0734 6.0734 6.0734 6.0734 6.8665 6.8665 6.8665 6.8665 9.7411 9.7411 9.7411 9.7411 11.3530 11.3530 11.3530 11.3530 14.3841 14.3841 14.3841 14.3841 k = 0.4894 0.4894-0.0000 ( 3944 PWs) bands (ev): -10.7695 -10.7695 -10.7688 -10.7688 1.2887 1.2887 1.2939 1.2939 2.0247 2.0247 2.0305 2.0305 2.6564 2.6564 2.6614 2.6614 3.8576 3.8576 3.8580 3.8580 3.9188 3.9188 3.9205 3.9205 4.2125 4.2125 4.2287 4.2287 4.3902 4.3902 4.4075 4.4075 4.4324 4.4324 4.4394 4.4394 4.6971 4.6971 4.7034 4.7034 4.8131 4.8131 4.8183 4.8183 5.7019 5.7019 5.7077 5.7077 6.0704 6.0704 6.0754 6.0754 6.8659 6.8659 6.8684 6.8684 9.7390 9.7390 9.7448 9.7448 11.3512 11.3512 11.3571 11.3571 14.3847 14.3847 14.3853 14.3853 k = 0.4787 0.4787-0.0000 ( 3958 PWs) bands (ev): -10.7707 -10.7707 -10.7678 -10.7678 1.2864 1.2864 1.2978 1.2978 2.0217 2.0217 2.0340 2.0340 2.6503 2.6503 2.6637 2.6637 3.8561 3.8561 3.8579 3.8579 3.9188 3.9188 3.9230 3.9230 4.2027 4.2027 4.2349 4.2349 4.3748 4.3748 4.4085 4.4085 4.4331 4.4331 4.4538 4.4538 4.6950 4.6950 4.7077 4.7077 4.8112 4.8112 4.8217 4.8217 5.6951 5.6951 5.7109 5.7109 6.0661 6.0661 6.0767 6.0767 6.8653 6.8653 6.8728 6.8728 9.7358 9.7358 9.7525 9.7525 11.3494 11.3494 11.3662 11.3662 14.3865 14.3865 14.3888 14.3888 k = 0.4681 0.4681-0.0000 ( 3962 PWs) bands (ev): -10.7725 -10.7725 -10.7661 -10.7661 1.2837 1.2837 1.3031 1.3031 2.0183 2.0183 2.0382 2.0382 2.6408 2.6408 2.6671 2.6671 3.8534 3.8534 3.8578 3.8578 3.9190 3.9190 3.9270 3.9270 4.1921 4.1921 4.2398 4.2398 4.3587 4.3587 4.4084 4.4084 4.4343 4.4343 4.4703 4.4703 4.6937 4.6937 4.7128 4.7128 4.8095 4.8095 4.8260 4.8260 5.6847 5.6847 5.7158 5.7158 6.0605 6.0605 6.0775 6.0775 6.8644 6.8644 6.8801 6.8801 9.7306 9.7306 9.7651 9.7651 11.3468 11.3468 11.3811 11.3811 14.3895 14.3895 14.3945 14.3945 k = 0.4574 0.4574-0.0000 ( 3962 PWs) bands (ev): -10.7751 -10.7751 -10.7637 -10.7637 1.2804 1.2804 1.3099 1.3099 2.0144 2.0144 2.0433 2.0433 2.6280 2.6280 2.6719 2.6719 3.8496 3.8496 3.8576 3.8576 3.9194 3.9194 3.9325 3.9325 4.1808 4.1808 4.2432 4.2432 4.3426 4.3426 4.4080 4.4080 4.4360 4.4360 4.4877 4.4877 4.6931 4.6931 4.7185 4.7185 4.8080 4.8080 4.8312 4.8312 5.6707 5.6707 5.7225 5.7225 6.0532 6.0532 6.0779 6.0779 6.8634 6.8634 6.8899 6.8899 9.7229 9.7229 9.7825 9.7825 11.3432 11.3432 11.4023 11.4023 14.3936 14.3936 14.4025 14.4025 k = 0.4468 0.4468-0.0000 ( 3970 PWs) bands (ev): -10.7784 -10.7784 -10.7606 -10.7606 1.2764 1.2764 1.3181 1.3181 2.0101 2.0101 2.0492 2.0492 2.6120 2.6120 2.6779 2.6779 3.8444 3.8444 3.8572 3.8572 3.9197 3.9197 3.9395 3.9395 4.1690 4.1690 4.2448 4.2448 4.3271 4.3271 4.4077 4.4077 4.4381 4.4381 4.5054 4.5054 4.6930 4.6930 4.7246 4.7246 4.8064 4.8064 4.8371 4.8371 5.6534 5.6534 5.7311 5.7311 6.0443 6.0443 6.0777 6.0777 6.8622 6.8622 6.9022 6.9022 9.7123 9.7123 9.8046 9.8046 11.3386 11.3386 11.4300 11.4300 14.3989 14.3989 14.4128 14.4128 k = 0.4362 0.4362-0.0000 ( 3970 PWs) bands (ev): -10.7823 -10.7823 -10.7569 -10.7569 1.2717 1.2717 1.3277 1.3277 2.0056 2.0056 2.0558 2.0558 2.5934 2.5934 2.6852 2.6852 3.8381 3.8381 3.8562 3.8562 3.9201 3.9201 3.9477 3.9477 4.1572 4.1572 4.2442 4.2442 4.3131 4.3131 4.4077 4.4077 4.4406 4.4406 4.5232 4.5232 4.6935 4.6935 4.7312 4.7312 4.8049 4.8049 4.8437 4.8437 5.6333 5.6333 5.7416 5.7416 6.0336 6.0336 6.0768 6.0768 6.8610 6.8610 6.9166 6.9166 9.6985 9.6985 9.8312 9.8312 11.3328 11.3328 11.4645 11.4645 14.4052 14.4052 14.4253 14.4253 k = 0.4255 0.4255-0.0000 ( 3982 PWs) bands (ev): -10.7870 -10.7870 -10.7525 -10.7525 1.2663 1.2663 1.3381 1.3381 2.0010 2.0010 2.0627 2.0627 2.5726 2.5726 2.6938 2.6938 3.8306 3.8306 3.8545 3.8545 3.9204 3.9204 3.9569 3.9569 4.1454 4.1454 4.2403 4.2403 4.3018 4.3018 4.4082 4.4082 4.4437 4.4437 4.5409 4.5409 4.6944 4.6944 4.7377 4.7377 4.8035 4.8035 4.8509 4.8509 5.6109 5.6109 5.7540 5.7540 6.0212 6.0212 6.0752 6.0752 6.8601 6.8601 6.9330 6.9330 9.6810 9.6810 9.8621 9.8621 11.3260 11.3260 11.5063 11.5063 14.4126 14.4126 14.4400 14.4400 k = 0.4149 0.4149-0.0000 ( 3980 PWs) bands (ev): -10.7923 -10.7923 -10.7475 -10.7475 1.2602 1.2602 1.3493 1.3493 1.9969 1.9969 2.0696 2.0696 2.5505 2.5505 2.7038 2.7038 3.8222 3.8222 3.8518 3.8518 3.9208 3.9208 3.9667 3.9667 4.1343 4.1343 4.2321 4.2321 4.2947 4.2947 4.4094 4.4094 4.4472 4.4472 4.5586 4.5586 4.6959 4.6959 4.7440 4.7440 4.8024 4.8024 4.8586 4.8586 5.5868 5.5868 5.7685 5.7685 6.0071 6.0071 6.0725 6.0725 6.8594 6.8594 6.9510 6.9510 9.6596 9.6596 9.8970 9.8970 11.3179 11.3179 11.5555 11.5555 14.4209 14.4209 14.4569 14.4569 k = 0.4043 0.4043-0.0000 ( 3980 PWs) bands (ev): -10.7983 -10.7983 -10.7419 -10.7419 1.2533 1.2533 1.3606 1.3606 1.9936 1.9936 2.0758 2.0758 2.5280 2.5280 2.7149 2.7149 3.8129 3.8129 3.8477 3.8477 3.9210 3.9210 3.9765 3.9765 4.1239 4.1239 4.2199 4.2199 4.2920 4.2920 4.4114 4.4114 4.4513 4.4513 4.5760 4.5760 4.6976 4.6976 4.7495 4.7495 4.8019 4.8019 4.8667 4.8667 5.5613 5.5613 5.7849 5.7849 5.9914 5.9914 6.0686 6.0686 6.8594 6.8594 6.9705 6.9705 9.6338 9.6338 9.9357 9.9357 11.3085 11.3085 11.6123 11.6123 14.4301 14.4301 14.4757 14.4757 k = 0.3936 0.3936-0.0000 ( 3976 PWs) bands (ev): -10.8048 -10.8048 -10.7357 -10.7357 1.2458 1.2458 1.3716 1.3716 1.9915 1.9915 2.0805 2.0805 2.5063 2.5063 2.7274 2.7274 3.8028 3.8028 3.8420 3.8420 3.9209 3.9209 3.9860 3.9860 4.1148 4.1148 4.2049 4.2049 4.2928 4.2928 4.4143 4.4143 4.4560 4.4560 4.5930 4.5930 4.6997 4.6997 4.7536 4.7536 4.8027 4.8027 4.8752 4.8752 5.5349 5.5349 5.8033 5.8033 5.9741 5.9741 6.0632 6.0632 6.8601 6.8601 6.9913 6.9913 9.6036 9.6036 9.9776 9.9776 11.2978 11.2978 11.6767 11.6767 14.4398 14.4398 14.4961 14.4961 k = 0.3830 0.3830-0.0000 ( 3974 PWs) bands (ev): -10.8119 -10.8119 -10.7290 -10.7290 1.2377 1.2377 1.3817 1.3817 1.9910 1.9910 2.0826 2.0826 2.4869 2.4869 2.7411 2.7411 3.7920 3.7920 3.8347 3.8347 3.9202 3.9202 3.9945 3.9945 4.1071 4.1071 4.1885 4.1885 4.2966 4.2966 4.4182 4.4182 4.4611 4.4611 4.6095 4.6095 4.7020 4.7020 4.7559 4.7559 4.8050 4.8050 4.8839 4.8839 5.5082 5.5082 5.8236 5.8236 5.9554 5.9554 6.0560 6.0560 6.8618 6.8618 7.0132 7.0132 9.5689 9.5689 10.0224 10.0224 11.2857 11.2857 11.7488 11.7488 14.4493 14.4493 14.5163 14.5163 k = 0.3723 0.3723-0.0000 ( 3966 PWs) bands (ev): -10.8195 -10.8195 -10.7217 -10.7217 1.2291 1.2291 1.3903 1.3903 1.9923 1.9923 2.0815 2.0815 2.4715 2.4715 2.7560 2.7560 3.7805 3.7805 3.8256 3.8256 3.9184 3.9184 4.0016 4.0016 4.1013 4.1013 4.1717 4.1717 4.3029 4.3029 4.4232 4.4232 4.4667 4.4667 4.6252 4.6252 4.7046 4.7046 4.7565 4.7565 4.8090 4.8090 4.8929 4.8929 5.4814 5.4814 5.8453 5.8453 5.9357 5.9357 6.0470 6.0470 6.8646 6.8646 7.0359 7.0359 9.5296 9.5296 10.0696 10.0696 11.2720 11.2720 11.8284 11.8284 14.4514 14.4514 14.5090 14.5090 k = 0.3617 0.3617-0.0000 ( 3966 PWs) bands (ev): -10.8276 -10.8276 -10.7139 -10.7139 1.2199 1.2199 1.3968 1.3968 1.9945 1.9945 2.0772 2.0772 2.4617 2.4617 2.7720 2.7720 3.7685 3.7685 3.8146 3.8146 3.9155 3.9155 4.0066 4.0066 4.0968 4.0968 4.1556 4.1556 4.3116 4.3116 4.4291 4.4291 4.4728 4.4728 4.6396 4.6396 4.7075 4.7075 4.7558 4.7558 4.8144 4.8144 4.9023 4.9023 5.4549 5.4549 5.8666 5.8666 5.9172 5.9172 6.0357 6.0357 6.8688 6.8688 7.0594 7.0594 9.4859 9.4859 10.1186 10.1186 11.2566 11.2566 11.9154 11.9154 14.3786 14.3786 14.4860 14.4860 k = 0.3511 0.3511-0.0000 ( 3952 PWs) bands (ev): -10.8362 -10.8362 -10.7057 -10.7057 1.2102 1.2102 1.4007 1.4007 1.9949 1.9949 2.0722 2.0722 2.4588 2.4588 2.7892 2.7892 3.7560 3.7560 3.8018 3.8018 3.9111 3.9111 4.0097 4.0097 4.0926 4.0926 4.1416 4.1416 4.3228 4.3228 4.4361 4.4361 4.4793 4.4793 4.6523 4.6523 4.7110 4.7110 4.7546 4.7546 4.8205 4.8205 4.9120 4.9120 5.4289 5.4289 5.8735 5.8735 5.9138 5.9138 6.0222 6.0222 6.8745 6.8745 7.0835 7.0835 9.4380 9.4380 10.1687 10.1687 11.2396 11.2396 12.0094 12.0094 14.2653 14.2653 14.4957 14.4957 k = 0.3404 0.3404-0.0000 ( 3952 PWs) bands (ev): -10.8452 -10.8452 -10.6970 -10.6970 1.2001 1.2001 1.4015 1.4015 1.9874 1.9874 2.0728 2.0728 2.4629 2.4629 2.8074 2.8074 3.7430 3.7430 3.7872 3.7872 3.9051 3.9051 4.0107 4.0107 4.0864 4.0864 4.1319 4.1319 4.3364 4.3364 4.4440 4.4440 4.4863 4.4863 4.6621 4.6621 4.7157 4.7157 4.7537 4.7537 4.8269 4.8269 4.9220 4.9220 5.4035 5.4035 5.8554 5.8554 5.9362 5.9362 6.0063 6.0063 6.8819 6.8819 7.1080 7.1080 9.3861 9.3861 10.2194 10.2194 11.2207 11.2207 12.1102 12.1102 14.1524 14.1524 14.5087 14.5087 k = 0.3298 0.3298-0.0000 ( 3966 PWs) bands (ev): -10.8545 -10.8545 -10.6879 -10.6879 1.1895 1.1895 1.3990 1.3990 1.9677 1.9677 2.0842 2.0842 2.4739 2.4739 2.8267 2.8267 3.7296 3.7296 3.7706 3.7706 3.8974 3.8974 4.0102 4.0102 4.0767 4.0767 4.1275 4.1275 4.3522 4.3522 4.4528 4.4528 4.4937 4.4937 4.6679 4.6679 4.7225 4.7225 4.7536 4.7536 4.8332 4.8332 4.9325 4.9325 5.3790 5.3790 5.8304 5.8304 5.9657 5.9657 5.9884 5.9884 6.8910 6.8910 7.1330 7.1330 9.3303 9.3303 10.2697 10.2697 11.1998 11.1998 12.2174 12.2174 14.0440 14.0440 14.5230 14.5230 k = 0.3191 0.3191-0.0000 ( 3964 PWs) bands (ev): -10.8642 -10.8642 -10.6785 -10.6785 1.1787 1.1787 1.3933 1.3933 1.9378 1.9378 2.1053 2.1053 2.4910 2.4910 2.8471 2.8471 3.7158 3.7158 3.7523 3.7523 3.8885 3.8885 4.0086 4.0086 4.0644 4.0644 4.1273 4.1273 4.3702 4.3702 4.4622 4.4622 4.5016 4.5016 4.6698 4.6698 4.7317 4.7317 4.7546 4.7546 4.8394 4.8394 4.9435 4.9435 5.3554 5.3554 5.8030 5.8030 5.9651 5.9651 6.0017 6.0017 6.9019 6.9019 7.1582 7.1582 9.2713 9.2713 10.3188 10.3188 11.1768 11.1768 12.3306 12.3306 13.9415 13.9415 14.5380 14.5380 k = 0.3085 0.3085-0.0000 ( 3956 PWs) bands (ev): -10.8741 -10.8741 -10.6687 -10.6687 1.1676 1.1676 1.3845 1.3845 1.9013 1.9013 2.1339 2.1339 2.5133 2.5133 2.8684 2.8684 3.7015 3.7015 3.7324 3.7324 3.8782 3.8782 4.0061 4.0061 4.0514 4.0514 4.1291 4.1291 4.3900 4.3900 4.4720 4.4720 4.5101 4.5101 4.6686 4.6686 4.7426 4.7426 4.7567 4.7567 4.8453 4.8453 4.9551 4.9551 5.3328 5.3328 5.7739 5.7739 5.9416 5.9416 6.0379 6.0379 6.9148 6.9148 7.1837 7.1837 9.2091 9.2091 10.3658 10.3658 11.1516 11.1516 12.4494 12.4494 13.8461 13.8461 14.5535 14.5535 k = 0.2979 0.2979-0.0000 ( 3960 PWs) bands (ev): -10.8843 -10.8843 -10.6586 -10.6586 1.1562 1.1562 1.3729 1.3729 1.8604 1.8604 2.1683 2.1683 2.5399 2.5399 2.8906 2.8906 3.6865 3.6865 3.7112 3.7112 3.8669 3.8669 4.0030 4.0030 4.0387 4.0387 4.1316 4.1316 4.4113 4.4113 4.4818 4.4818 4.5191 4.5191 4.6657 4.6657 4.7543 4.7543 4.7597 4.7597 4.8507 4.8507 4.9673 4.9673 5.3111 5.3111 5.7435 5.7435 5.9153 5.9153 6.0772 6.0772 6.9295 6.9295 7.2092 7.2092 9.1441 9.1441 10.4096 10.4096 11.1240 11.1240 12.5735 12.5735 13.7588 13.7588 14.5695 14.5695 k = 0.2872 0.2872-0.0000 ( 3960 PWs) bands (ev): -10.8947 -10.8947 -10.6483 -10.6483 1.1446 1.1446 1.3587 1.3587 1.8166 1.8166 2.2076 2.2076 2.5702 2.5702 2.9137 2.9137 3.6701 3.6701 3.6897 3.6897 3.8548 3.8548 3.9991 3.9991 4.0272 4.0272 4.1339 4.1339 4.4337 4.4337 4.4915 4.4915 4.5287 4.5287 4.6622 4.6622 4.7636 4.7636 4.7663 4.7663 4.8557 4.8557 4.9800 4.9800 5.2902 5.2902 5.7119 5.7119 5.8863 5.8863 6.1192 6.1192 6.9460 6.9460 7.2347 7.2347 9.0768 9.0768 10.4492 10.4492 11.0939 11.0939 12.7024 12.7024 13.6808 13.6808 14.5860 14.5860 k = 0.2766 0.2766-0.0000 ( 3960 PWs) bands (ev): -10.9052 -10.9052 -10.6378 -10.6378 1.1329 1.1329 1.3425 1.3425 1.7708 1.7708 2.2513 2.2513 2.6036 2.6036 2.9376 2.9376 3.6505 3.6505 3.6699 3.6699 3.8420 3.8420 3.9942 3.9942 4.0174 4.0174 4.1359 4.1359 4.4567 4.4567 4.5006 4.5006 4.5387 4.5387 4.6592 4.6592 4.7680 4.7680 4.7781 4.7781 4.8602 4.8602 4.9932 4.9932 5.2701 5.2701 5.6793 5.6793 5.8549 5.8549 6.1639 6.1639 6.9643 6.9643 7.2603 7.2603 9.0075 9.0075 10.4834 10.4834 11.0612 11.0612 12.8355 12.8355 13.6131 13.6131 14.6028 14.6028 k = 0.2660 0.2660-0.0000 ( 3964 PWs) bands (ev): -10.9157 -10.9157 -10.6272 -10.6272 1.1211 1.1211 1.3246 1.3246 1.7238 1.7238 2.2987 2.2987 2.6397 2.6397 2.9621 2.9621 3.6268 3.6268 3.6530 3.6530 3.8288 3.8288 3.9882 3.9882 4.0097 4.0097 4.1372 4.1372 4.4797 4.4797 4.5090 4.5090 4.5489 4.5489 4.6574 4.6574 4.7729 4.7729 4.7897 4.7897 4.8644 4.8644 5.0070 5.0070 5.2506 5.2506 5.6457 5.6457 5.8211 5.8211 6.2111 6.2111 6.9844 6.9844 7.2856 7.2856 8.9365 8.9365 10.5113 10.5113 11.0259 11.0259 12.9725 12.9725 13.5567 13.5567 14.6200 14.6200 k = 0.2553 0.2553-0.0000 ( 3974 PWs) bands (ev): -10.9264 -10.9264 -10.6164 -10.6164 1.1093 1.1093 1.3053 1.3053 1.6762 1.6762 2.3494 2.3494 2.6783 2.6783 2.9873 2.9873 3.6004 3.6004 3.6377 3.6377 3.8155 3.8155 3.9811 3.9811 4.0039 4.0039 4.1377 4.1377 4.5021 4.5021 4.5168 4.5168 4.5588 4.5588 4.6578 4.6578 4.7782 4.7782 4.8008 4.8008 4.8681 4.8681 5.0211 5.0211 5.2317 5.2317 5.6112 5.6112 5.7852 5.7852 6.2610 6.2610 7.0062 7.0062 7.3107 7.3107 8.8642 8.8642 10.5318 10.5318 10.9876 10.9876 13.1125 13.1125 13.5130 13.5130 14.6376 14.6376 k = 0.2447 0.2447-0.0000 ( 3974 PWs) bands (ev): -10.9370 -10.9370 -10.6056 -10.6056 1.0975 1.0975 1.2850 1.2850 1.6285 1.6285 2.4029 2.4029 2.7190 2.7190 3.0130 3.0130 3.5725 3.5725 3.6233 3.6233 3.8021 3.8021 3.9737 3.9737 3.9996 3.9996 4.1375 4.1375 4.5186 4.5186 4.5284 4.5284 4.5681 4.5681 4.6613 4.6613 4.7839 4.7839 4.8113 4.8113 4.8716 4.8716 5.0357 5.0357 5.2132 5.2132 5.5761 5.5761 5.7473 5.7473 6.3135 6.3135 7.0296 7.0296 7.3356 7.3356 8.7909 8.7909 10.5441 10.5441 10.9465 10.9465 13.2539 13.2539 13.4838 13.4838 14.6557 14.6557 k = 0.2340 0.2340-0.0000 ( 3966 PWs) bands (ev): -10.9475 -10.9475 -10.5948 -10.5948 1.0858 1.0858 1.2640 1.2640 1.5811 1.5811 2.4590 2.4590 2.7615 2.7615 3.0392 3.0392 3.5438 3.5438 3.6094 3.6094 3.7887 3.7887 3.9665 3.9665 3.9962 3.9962 4.1367 4.1367 4.5251 4.5251 4.5471 4.5471 4.5770 4.5770 4.6687 4.6687 4.7899 4.7899 4.8214 4.8214 4.8748 4.8748 5.0505 5.0505 5.1950 5.1950 5.5405 5.5405 5.7076 5.7076 6.3685 6.3685 7.0545 7.0545 7.3601 7.3601 8.7171 8.7171 10.5476 10.5476 10.9024 10.9024 13.3868 13.3868 13.4789 13.4789 14.6742 14.6742 k = 0.2234 0.2234-0.0000 ( 3960 PWs) bands (ev): -10.9580 -10.9580 -10.5840 -10.5840 1.0741 1.0741 1.2425 1.2425 1.5343 1.5343 2.5171 2.5171 2.8058 2.8058 3.0657 3.0657 3.5146 3.5146 3.5959 3.5959 3.7756 3.7756 3.9599 3.9599 3.9934 3.9934 4.1351 4.1351 4.5290 4.5290 4.5640 4.5640 4.5863 4.5863 4.6796 4.6796 4.7960 4.7960 4.8308 4.8308 4.8778 4.8778 5.0652 5.0652 5.1771 5.1771 5.5044 5.5044 5.6663 5.6663 6.4261 6.4261 7.0809 7.0809 7.3843 7.3843 8.6430 8.6430 10.5422 10.5422 10.8553 10.8553 13.4403 13.4403 13.5688 13.5688 14.6936 14.6936 k = 0.2128 0.2128-0.0000 ( 3958 PWs) bands (ev): -10.9683 -10.9683 -10.5733 -10.5733 1.0626 1.0626 1.2208 1.2208 1.4883 1.4883 2.5770 2.5770 2.8516 2.8516 3.0923 3.0923 3.4854 3.4854 3.5828 3.5828 3.7628 3.7628 3.9539 3.9539 3.9909 3.9909 4.1328 4.1328 4.5313 4.5313 4.5758 4.5758 4.5981 4.5981 4.6937 4.6937 4.8022 4.8022 4.8397 4.8397 4.8808 4.8808 5.0797 5.0797 5.1598 5.1598 5.4681 5.4681 5.6236 5.6236 6.4860 6.4860 7.1086 7.1086 7.4079 7.4079 8.5690 8.5690 10.5277 10.5277 10.8051 10.8051 13.4552 13.4552 13.7118 13.7118 14.7141 14.7141 k = 0.2021 0.2021-0.0000 ( 3956 PWs) bands (ev): -10.9784 -10.9784 -10.5627 -10.5627 1.0512 1.0512 1.1990 1.1990 1.4436 1.4436 2.6384 2.6384 2.8986 2.8986 3.1189 3.1189 3.4563 3.4563 3.5702 3.5702 3.7503 3.7503 3.9488 3.9488 3.9888 3.9888 4.1301 4.1301 4.5324 4.5324 4.5831 4.5831 4.6120 4.6120 4.7101 4.7101 4.8084 4.8084 4.8480 4.8480 4.8837 4.8837 5.0927 5.0927 5.1437 5.1437 5.4316 5.4316 5.5798 5.5798 6.5481 6.5481 7.1375 7.1375 7.4311 7.4311 8.4956 8.4956 10.5046 10.5046 10.7519 10.7519 13.4780 13.4780 13.8598 13.8598 14.7363 14.7363 k = 0.1915 0.1915-0.0000 ( 3956 PWs) bands (ev): -10.9883 -10.9883 -10.5523 -10.5523 1.0400 1.0400 1.1773 1.1773 1.4002 1.4002 2.7008 2.7008 2.9468 2.9468 3.1455 3.1455 3.4277 3.4277 3.5579 3.5579 3.7383 3.7383 3.9447 3.9447 3.9870 3.9870 4.1268 4.1268 4.5327 4.5327 4.5883 4.5883 4.6258 4.6258 4.7280 4.7280 4.8143 4.8143 4.8556 4.8556 4.8866 4.8866 5.0998 5.0998 5.1333 5.1333 5.3954 5.3954 5.5350 5.5350 6.6124 6.6124 7.1674 7.1674 7.4537 7.4537 8.4230 8.4230 10.4736 10.4736 10.6958 10.6958 13.5121 13.5121 14.0075 14.0075 14.7611 14.7611 k = 0.1809 0.1809-0.0000 ( 3950 PWs) bands (ev): -10.9979 -10.9979 -10.5422 -10.5422 1.0291 1.0291 1.1558 1.1558 1.3585 1.3585 2.7640 2.7640 2.9959 2.9959 3.1716 3.1716 3.4000 3.4000 3.5461 3.5461 3.7268 3.7268 3.9417 3.9417 3.9855 3.9855 4.1233 4.1233 4.5323 4.5323 4.5926 4.5926 4.6386 4.6386 4.7465 4.7465 4.8199 4.8199 4.8627 4.8627 4.8898 4.8898 5.0924 5.0924 5.1368 5.1368 5.3595 5.3595 5.4897 5.4897 6.6786 6.6786 7.1984 7.1984 7.4757 7.4757 8.3516 8.3516 10.4355 10.4355 10.6369 10.6369 13.5570 13.5570 14.1517 14.1517 14.7906 14.7906 k = 0.1702 0.1702-0.0000 ( 3934 PWs) bands (ev): -11.0072 -11.0072 -10.5323 -10.5323 1.0184 1.0184 1.1347 1.1347 1.3187 1.3187 2.8276 2.8276 3.0455 3.0455 3.1972 3.1972 3.3734 3.3734 3.5349 3.5349 3.7158 3.7158 3.9399 3.9399 3.9844 3.9844 4.1195 4.1195 4.5314 4.5314 4.5960 4.5960 4.6502 4.6502 4.7648 4.7648 4.8250 4.8250 4.8694 4.8694 4.8933 4.8933 5.0766 5.0766 5.1480 5.1480 5.3245 5.3245 5.4441 5.4441 6.7464 6.7464 7.2301 7.2301 7.4972 7.4972 8.2818 8.2818 10.3913 10.3913 10.5754 10.5754 13.6120 13.6120 14.2885 14.2885 14.8277 14.8277 k = 0.1596 0.1596-0.0000 ( 3938 PWs) bands (ev): -11.0161 -11.0161 -10.5228 -10.5228 1.0080 1.0080 1.1141 1.1141 1.2810 1.2810 2.8912 2.8912 3.0953 3.0953 3.2215 3.2215 3.3488 3.3488 3.5243 3.5243 3.7053 3.7053 3.9393 3.9393 3.9838 3.9838 4.1156 4.1156 4.5302 4.5302 4.5987 4.5987 4.6604 4.6604 4.7818 4.7818 4.8292 4.8292 4.8756 4.8756 4.8968 4.8968 5.0585 5.0585 5.1600 5.1600 5.2910 5.2910 5.3986 5.3986 6.8156 6.8156 7.2623 7.2623 7.5182 7.5182 8.2139 8.2139 10.3422 10.3422 10.5115 10.5115 13.6758 13.6758 14.4119 14.4119 14.8777 14.8777 k = 0.1489 0.1489-0.0000 ( 3938 PWs) bands (ev): -11.0247 -11.0247 -10.5136 -10.5136 0.9979 0.9979 1.0939 1.0939 1.2457 1.2457 2.9544 2.9544 3.1447 3.1447 3.2434 3.2434 3.3278 3.3278 3.5143 3.5143 3.6954 3.6954 3.9400 3.9400 3.9837 3.9837 4.1115 4.1115 4.5287 4.5287 4.6005 4.6005 4.6695 4.6695 4.7968 4.7968 4.8324 4.8324 4.8819 4.8819 4.9005 4.9005 5.0398 5.0398 5.1703 5.1703 5.2603 5.2603 5.3536 5.3536 6.8858 6.8858 7.2948 7.2948 7.5386 7.5386 8.1483 8.1483 10.2893 10.2893 10.4455 10.4455 13.7475 13.7475 14.5142 14.5142 14.9468 14.9468 k = 0.1383 0.1383-0.0000 ( 3938 PWs) bands (ev): -11.0328 -11.0328 -10.5048 -10.5048 0.9882 0.9882 1.0742 1.0742 1.2128 1.2128 3.0167 3.0167 3.1921 3.1921 3.2584 3.2584 3.3159 3.3159 3.5051 3.5051 3.6861 3.6861 3.9421 3.9421 3.9844 3.9844 4.1074 4.1074 4.5270 4.5270 4.6013 4.6013 4.6774 4.6774 4.8087 4.8087 4.8345 4.8345 4.8888 4.8888 4.9042 4.9042 5.0209 5.0209 5.1747 5.1747 5.2365 5.2365 5.3099 5.3099 6.9566 6.9566 7.3273 7.3273 7.5585 7.5585 8.0854 8.0854 10.2338 10.2338 10.3779 10.3779 13.8258 13.8258 14.5907 14.5907 15.0350 15.0350 k = 0.1277 0.1277-0.0000 ( 3934 PWs) bands (ev): -11.0404 -11.0404 -10.4966 -10.4966 0.9789 0.9789 1.0551 1.0551 1.1828 1.1828 3.0775 3.0775 3.2308 3.2308 3.2633 3.2633 3.3231 3.3231 3.4967 3.4967 3.6775 3.6775 3.9458 3.9458 3.9861 3.9861 4.1033 4.1033 4.5250 4.5250 4.6008 4.6008 4.6843 4.6843 4.8167 4.8167 4.8354 4.8354 4.8967 4.8967 4.9073 4.9073 5.0024 5.0024 5.1658 5.1658 5.2263 5.2263 5.2689 5.2689 7.0275 7.0275 7.3594 7.3594 7.5782 7.5782 8.0254 8.0254 10.1767 10.1767 10.3092 10.3092 13.9096 13.9096 14.6440 14.6440 15.0769 15.0769 k = 0.1170 0.1170-0.0000 ( 3938 PWs) bands (ev): -11.0476 -11.0476 -10.4888 -10.4888 0.9700 0.9700 1.0366 1.0366 1.1555 1.1555 3.1356 3.1356 3.2338 3.2338 3.2877 3.2877 3.3464 3.3464 3.4895 3.4895 3.6695 3.6695 3.9509 3.9509 3.9888 3.9888 4.0991 4.0991 4.5227 4.5227 4.5988 4.5988 4.6902 4.6902 4.8201 4.8201 4.8351 4.8351 4.9057 4.9057 4.9091 4.9091 4.9849 4.9849 5.1459 5.1459 5.2174 5.2174 5.2415 5.2415 7.0979 7.0979 7.3908 7.3908 7.5976 7.5976 7.9688 7.9688 10.1192 10.1192 10.2399 10.2399 13.9977 13.9977 14.6811 14.6811 15.0475 15.0475 k = 0.1064 0.1064-0.0000 ( 3934 PWs) bands (ev): -11.0542 -11.0542 -10.4815 -10.4815 0.9616 0.9616 1.0187 1.0187 1.1313 1.1313 3.1853 3.1853 3.2263 3.2263 3.3176 3.3176 3.3793 3.3793 3.4836 3.4836 3.6623 3.6623 3.9577 3.9577 3.9928 3.9928 4.0950 4.0950 4.5200 4.5200 4.5951 4.5951 4.6951 4.6951 4.8195 4.8195 4.8334 4.8334 4.9076 4.9076 4.9157 4.9157 4.9699 4.9699 5.1238 5.1238 5.1857 5.1857 5.2444 5.2444 7.1669 7.1669 7.4209 7.4209 7.6170 7.6170 7.9159 7.9159 10.0623 10.0623 10.1707 10.1707 14.0891 14.0891 14.7079 14.7079 15.0111 15.0111 k = 0.0957 0.0957-0.0000 ( 3932 PWs) bands (ev): -11.0603 -11.0603 -10.4748 -10.4748 0.9537 0.9537 1.0016 1.0016 1.1101 1.1101 3.1932 3.1932 3.2559 3.2559 3.3412 3.3412 3.4169 3.4169 3.4803 3.4803 3.6557 3.6557 3.9661 3.9661 3.9982 3.9982 4.0907 4.0907 4.5170 4.5170 4.5891 4.5891 4.6990 4.6990 4.8157 4.8157 4.8304 4.8304 4.9008 4.9008 4.9255 4.9255 4.9597 4.9597 5.1036 5.1036 5.1529 5.1529 5.2530 5.2530 7.2339 7.2339 7.4493 7.4493 7.6366 7.6366 7.8669 7.8669 10.0070 10.0070 10.1024 10.1024 14.1824 14.1824 14.7281 14.7281 14.9743 14.9743 k = 0.0851 0.0851-0.0000 ( 3932 PWs) bands (ev): -11.0658 -11.0658 -10.4688 -10.4688 0.9463 0.9463 0.9854 0.9854 1.0918 1.0918 3.1806 3.1806 3.3022 3.3022 3.3603 3.3603 3.4508 3.4508 3.4841 3.4841 3.6500 3.6500 3.9762 3.9762 4.0049 4.0049 4.0864 4.0864 4.5135 4.5135 4.5808 4.5808 4.7019 4.7019 4.8100 4.8100 4.8259 4.8259 4.8872 4.8872 4.9345 4.9345 4.9552 4.9552 5.0866 5.0866 5.1239 5.1239 5.2620 5.2620 7.2978 7.2978 7.4754 7.4754 7.6567 7.6567 7.8222 7.8222 9.9542 9.9542 10.0361 10.0361 14.2765 14.2765 14.7440 14.7440 14.9391 14.9391 k = 0.0745 0.0745-0.0000 ( 3924 PWs) bands (ev): -11.0707 -11.0707 -10.4633 -10.4633 0.9396 0.9396 0.9704 0.9704 1.0762 1.0762 3.1672 3.1672 3.3434 3.3434 3.3769 3.3769 3.4672 3.4672 3.5074 3.5074 3.6451 3.6451 3.9883 3.9883 4.0129 4.0129 4.0820 4.0820 4.5094 4.5094 4.5700 4.5700 4.7038 4.7038 4.8035 4.8035 4.8201 4.8201 4.8689 4.8689 4.9422 4.9422 4.9547 4.9547 5.0733 5.0733 5.0998 5.0998 5.2706 5.2706 7.3575 7.3575 7.4987 7.4987 7.6771 7.6771 7.7822 7.7822 9.9049 9.9049 9.9727 9.9727 14.3699 14.3699 14.7567 14.7567 14.9067 14.9067 k = 0.0638 0.0638-0.0000 ( 3914 PWs) bands (ev): -11.0750 -11.0750 -10.4586 -10.4586 0.9337 0.9337 0.9568 0.9568 1.0633 1.0633 3.1550 3.1550 3.3736 3.3736 3.3925 3.3925 3.4779 3.4779 3.5392 3.5392 3.6411 3.6411 4.0022 4.0022 4.0218 4.0218 4.0775 4.0775 4.5050 4.5050 4.5567 4.5567 4.7047 4.7047 4.7971 4.7971 4.8131 4.8131 4.8488 4.8488 4.9480 4.9480 4.9562 4.9562 5.0632 5.0632 5.0808 5.0808 5.2784 5.2784 7.4118 7.4118 7.5189 7.5189 7.6979 7.6979 7.7469 7.7469 9.8599 9.8599 9.9135 9.9135 14.4607 14.4607 14.7669 14.7669 14.8778 14.8778 k = 0.0532 0.0532-0.0000 ( 3913 PWs) bands (ev): -11.0786 -11.0786 -10.4545 -10.4545 0.9285 0.9285 0.9448 0.9448 1.0528 1.0528 3.1444 3.1444 3.3910 3.3910 3.4058 3.4058 3.4951 3.4951 3.5687 3.5687 3.6380 3.6380 4.0176 4.0176 4.0311 4.0311 4.0731 4.0731 4.5003 4.5003 4.5416 4.5416 4.7045 4.7045 4.7914 4.7914 4.8055 4.8055 4.8292 4.8292 4.9521 4.9521 4.9579 4.9579 5.0560 5.0560 5.0667 5.0667 5.2851 5.2851 7.4596 7.4596 7.5357 7.5357 7.7159 7.7159 7.7194 7.7194 9.8201 9.8201 9.8599 9.8599 14.5469 14.5469 14.7750 14.7750 14.8530 14.8530 k = 0.0426 0.0426-0.0000 ( 3913 PWs) bands (ev): -11.0817 -11.0817 -10.4512 -10.4512 0.9241 0.9241 0.9347 0.9347 1.0444 1.0444 3.1355 3.1355 3.4015 3.4015 3.4132 3.4132 3.5174 3.5174 3.5933 3.5933 3.6360 3.6360 4.0334 4.0334 4.0405 4.0405 4.0689 4.0689 4.4955 4.4955 4.5255 4.5255 4.7033 4.7033 4.7867 4.7867 4.7980 4.7980 4.8117 4.8117 4.9549 4.9549 4.9592 4.9592 5.0511 5.0511 5.0570 5.0570 5.2907 5.2907 7.4996 7.4996 7.5492 7.5492 7.6916 7.6916 7.7385 7.7385 9.7862 9.7862 9.8133 9.8133 14.6256 14.6256 14.7813 14.7813 14.8327 14.8327 k = 0.0319 0.0319-0.0000 ( 3913 PWs) bands (ev): -11.0840 -11.0840 -10.4485 -10.4485 0.9206 0.9206 0.9267 0.9267 1.0381 1.0381 3.1286 3.1286 3.4088 3.4088 3.4161 3.4161 3.5389 3.5389 3.6125 3.6125 3.6353 3.6353 4.0458 4.0458 4.0517 4.0517 4.0653 4.0653 4.4911 4.4911 4.5098 4.5098 4.7013 4.7013 4.7830 4.7830 4.7911 4.7911 4.7978 4.7978 4.9569 4.9569 4.9597 4.9597 5.0480 5.0480 5.0509 5.0509 5.2952 5.2952 7.5313 7.5313 7.5595 7.5595 7.6720 7.6720 7.7562 7.7562 9.7591 9.7591 9.7750 9.7750 14.6932 14.6932 14.7858 14.7858 14.8172 14.8172 k = 0.0213 0.0213-0.0000 ( 3905 PWs) bands (ev): -11.0857 -11.0857 -10.4466 -10.4466 0.9181 0.9181 0.9208 0.9208 1.0337 1.0337 3.1236 3.1236 3.4137 3.4137 3.4172 3.4172 3.5556 3.5556 3.6262 3.6262 3.6356 3.6356 4.0529 4.0529 4.0603 4.0603 4.0665 4.0665 4.4874 4.4874 4.4965 4.4965 4.6992 4.6992 4.7801 4.7801 4.7858 4.7858 4.7882 4.7882 4.9582 4.9582 4.9597 4.9597 5.0462 5.0462 5.0474 5.0474 5.2984 5.2984 7.5540 7.5540 7.5666 7.5666 7.6579 7.6579 7.7703 7.7703 9.7392 9.7392 9.7466 9.7466 14.7449 14.7449 14.7891 14.7891 14.8072 14.8072 k = 0.0106 0.0106-0.0000 ( 3911 PWs) bands (ev): -11.0867 -11.0867 -10.4455 -10.4455 0.9166 0.9166 0.9173 0.9173 1.0311 1.0311 3.1206 3.1206 3.4166 3.4166 3.4175 3.4175 3.5657 3.5657 3.6342 3.6342 3.6365 3.6365 4.0571 4.0571 4.0591 4.0591 4.0749 4.0749 4.4849 4.4849 4.4873 4.4873 4.6974 4.6974 4.7776 4.7776 4.7825 4.7825 4.7831 4.7831 4.9590 4.9590 4.9594 4.9594 5.0453 5.0453 5.0456 5.0456 5.3004 5.3004 7.5677 7.5677 7.5708 7.5708 7.6494 7.6494 7.7795 7.7795 9.7271 9.7271 9.7290 9.7290 14.7729 14.7729 14.7951 14.7951 14.8025 14.8025 k = 0.0000 0.0000 0.0000 ( 3911 PWs) bands (ev): -11.0871 -11.0871 -10.4451 -10.4451 0.9161 0.9161 0.9161 0.9161 1.0302 1.0302 3.1196 3.1196 3.4176 3.4176 3.4176 3.4176 3.5691 3.5691 3.6369 3.6369 3.6369 3.6369 4.0585 4.0585 4.0585 4.0585 4.0781 4.0781 4.4841 4.4841 4.4841 4.4841 4.6967 4.6967 4.7764 4.7764 4.7816 4.7816 4.7816 4.7816 4.9593 4.9593 4.9593 4.9593 5.0450 5.0450 5.0450 5.0450 5.3010 5.3010 7.5722 7.5722 7.5722 7.5722 7.6466 7.6466 7.7827 7.7827 9.7230 9.7230 9.7230 9.7230 14.7778 14.7778 14.8014 14.8014 14.8014 14.8014 k = 0.0000 0.0000 0.0000 ( 3911 PWs) bands (ev): -11.0871 -11.0871 -10.4451 -10.4451 0.9161 0.9161 0.9161 0.9161 1.0302 1.0302 3.1196 3.1196 3.4176 3.4176 3.4176 3.4176 3.5691 3.5691 3.6369 3.6369 3.6369 3.6369 4.0585 4.0585 4.0585 4.0585 4.0781 4.0781 4.4841 4.4841 4.4841 4.4841 4.6967 4.6967 4.7764 4.7764 4.7816 4.7816 4.7816 4.7816 4.9593 4.9593 4.9593 4.9593 5.0450 5.0450 5.0450 5.0450 5.3010 5.3010 7.5722 7.5722 7.5722 7.5722 7.6466 7.6466 7.7827 7.7827 9.7230 9.7230 9.7230 9.7230 14.7778 14.7778 14.8014 14.8014 14.8014 14.8014 k = 0.0086 0.0086 0.0086 ( 3911 PWs) bands (ev): -11.0867 -11.0867 -10.4455 -10.4455 0.9165 0.9165 0.9173 0.9173 1.0310 1.0310 3.1206 3.1206 3.4170 3.4170 3.4171 3.4171 3.5658 3.5658 3.6343 3.6343 3.6364 3.6364 4.0570 4.0570 4.0592 4.0592 4.0749 4.0749 4.4849 4.4849 4.4873 4.4873 4.6974 4.6974 4.7776 4.7776 4.7827 4.7827 4.7828 4.7828 4.9591 4.9591 4.9593 4.9593 5.0453 5.0453 5.0456 5.0456 5.3004 5.3004 7.5681 7.5681 7.5705 7.5705 7.6494 7.6494 7.7795 7.7795 9.7279 9.7279 9.7280 9.7280 14.7726 14.7726 14.7953 14.7953 14.8028 14.8028 k = 0.0172 0.0172 0.0172 ( 3908 PWs) bands (ev): -11.0857 -11.0857 -10.4466 -10.4466 0.9179 0.9179 0.9209 0.9209 1.0336 1.0336 3.1235 3.1235 3.4153 3.4153 3.4157 3.4157 3.5557 3.5557 3.6272 3.6272 3.6349 3.6349 4.0528 4.0528 4.0601 4.0601 4.0671 4.0671 4.4871 4.4871 4.4965 4.4965 4.6991 4.6991 4.7806 4.7806 4.7859 4.7859 4.7874 4.7874 4.9586 4.9586 4.9593 4.9593 5.0461 5.0461 5.0474 5.0474 5.2985 5.2985 7.5558 7.5558 7.5653 7.5653 7.6577 7.6577 7.7703 7.7703 9.7425 9.7425 9.7428 9.7428 14.7420 14.7420 14.7930 14.7930 14.8069 14.8069 k = 0.0259 0.0259 0.0259 ( 3905 PWs) bands (ev): -11.0841 -11.0841 -10.4485 -10.4485 0.9202 0.9202 0.9269 0.9269 1.0380 1.0380 3.1285 3.1285 3.4123 3.4123 3.4127 3.4127 3.5386 3.5386 3.6166 3.6166 3.6325 3.6325 4.0462 4.0462 4.0504 4.0504 4.0667 4.0667 4.4904 4.4904 4.5100 4.5100 4.7014 4.7014 4.7845 4.7845 4.7910 4.7910 4.7962 4.7962 4.9577 4.9577 4.9591 4.9591 5.0476 5.0476 5.0508 5.0508 5.2953 5.2953 7.5359 7.5359 7.5564 7.5564 7.6716 7.6716 7.7558 7.7558 9.7662 9.7662 9.7668 9.7668 14.6860 14.6860 14.7980 14.7980 14.8138 14.8138 k = 0.0345 0.0345 0.0345 ( 3911 PWs) bands (ev): -11.0817 -11.0817 -10.4511 -10.4511 0.9233 0.9233 0.9349 0.9349 1.0443 1.0443 3.1353 3.1353 3.4071 3.4071 3.4078 3.4078 3.5151 3.5151 3.6038 3.6038 3.6293 3.6293 4.0347 4.0347 4.0381 4.0381 4.0710 4.0710 4.4942 4.4942 4.5257 4.5257 4.7034 4.7034 4.7895 4.7895 4.7975 4.7975 4.8094 4.8094 4.9565 4.9565 4.9582 4.9582 5.0502 5.0502 5.0565 5.0565 5.2908 5.2908 7.5089 7.5089 7.5432 7.5432 7.6909 7.6909 7.7371 7.7371 9.7983 9.7983 9.7994 9.7994 14.6126 14.6126 14.8063 14.8063 14.8233 14.8233 k = 0.0431 0.0431 0.0431 ( 3911 PWs) bands (ev): -11.0788 -11.0788 -10.4544 -10.4544 0.9273 0.9273 0.9449 0.9449 1.0528 1.0528 3.1440 3.1440 3.3964 3.3964 3.4016 3.4016 3.4877 3.4877 3.5899 3.5899 3.6256 3.6256 4.0180 4.0180 4.0292 4.0292 4.0760 4.0760 4.4981 4.4981 4.5418 4.5418 4.7049 4.7049 4.7955 4.7955 4.8048 4.8048 4.8264 4.8264 4.9551 4.9551 4.9562 4.9562 5.0542 5.0542 5.0651 5.0651 5.2851 5.2851 7.4757 7.4757 7.5253 7.5253 7.7140 7.7140 7.7171 7.7171 9.8380 9.8380 9.8395 9.8395 14.5265 14.5265 14.8171 14.8171 14.8354 14.8354 k = 0.0517 0.0517 0.0517 ( 3914 PWs) bands (ev): -11.0752 -11.0752 -10.4584 -10.4584 0.9322 0.9322 0.9564 0.9564 1.0636 1.0636 3.1545 3.1545 3.3761 3.3761 3.3933 3.3933 3.4611 3.4611 3.5754 3.5754 3.6217 3.6217 4.0022 4.0022 4.0202 4.0202 4.0815 4.0815 4.5016 4.5016 4.5568 4.5568 4.7056 4.7056 4.8023 4.8023 4.8123 4.8123 4.8465 4.8465 4.9530 4.9530 4.9538 4.9538 5.0600 5.0600 5.0771 5.0771 5.2782 5.2782 7.4373 7.4373 7.5024 7.5024 7.6924 7.6924 7.7455 7.7455 9.8843 9.8843 9.8861 9.8861 14.4309 14.4309 14.8300 14.8300 14.8498 14.8498 k = 0.0603 0.0603 0.0603 ( 3929 PWs) bands (ev): -11.0710 -11.0710 -10.4630 -10.4630 0.9379 0.9379 0.9692 0.9692 1.0771 1.0771 3.1665 3.1665 3.3426 3.3426 3.3826 3.3826 3.4391 3.4391 3.5615 3.5615 3.6180 3.6180 3.9882 3.9882 4.0117 4.0117 4.0870 4.0870 4.5046 4.5046 4.5698 4.5698 4.7055 4.7055 4.8092 4.8092 4.8195 4.8195 4.8685 4.8685 4.9483 4.9483 4.9531 4.9531 5.0682 5.0682 5.0929 5.0929 5.2701 5.2701 7.3944 7.3944 7.4742 7.4742 7.6690 7.6690 7.7803 7.7803 9.9362 9.9362 9.9383 9.9383 14.3286 14.3286 14.8445 14.8445 14.8663 14.8663 k = 0.0690 0.0690 0.0690 ( 3941 PWs) bands (ev): -11.0662 -11.0662 -10.4683 -10.4683 0.9443 0.9443 0.9827 0.9827 1.0936 1.0936 3.1795 3.1795 3.2978 3.2978 3.3692 3.3692 3.4201 3.4201 3.5492 3.5492 3.6148 3.6148 3.9765 3.9765 4.0043 4.0043 4.0927 4.0927 4.5069 4.5069 4.5804 4.5804 4.7047 4.7047 4.8154 4.8154 4.8256 4.8256 4.8907 4.8907 4.9423 4.9423 4.9544 4.9544 5.0792 5.0792 5.1125 5.1125 5.2609 5.2609 7.3482 7.3482 7.4409 7.4409 7.6461 7.6461 7.8199 7.8199 9.9925 9.9925 9.9948 9.9948 14.2214 14.2214 14.8595 14.8595 14.8842 14.8842 k = 0.0776 0.0776 0.0776 ( 3941 PWs) bands (ev): -11.0608 -11.0608 -10.4742 -10.4742 0.9516 0.9516 0.9966 0.9966 1.1135 1.1135 3.1910 3.1910 3.2483 3.2483 3.3531 3.3531 3.4003 3.4003 3.5399 3.5399 3.6126 3.6126 3.9672 3.9672 3.9982 3.9982 4.0985 4.0985 4.5083 4.5083 4.5882 4.5882 4.7033 4.7033 4.8200 4.8200 4.8305 4.8305 4.9094 4.9094 4.9352 4.9352 4.9610 4.9610 5.0934 5.0934 5.1355 5.1355 5.2507 5.2507 7.2994 7.2994 7.4033 7.4033 7.6238 7.6238 7.8641 7.8641 10.0523 10.0523 10.0547 10.0547 14.1106 14.1106 14.8736 14.8736 14.9025 14.9025 k = 0.0862 0.0862 0.0862 ( 3944 PWs) bands (ev): -11.0549 -11.0549 -10.4807 -10.4807 0.9595 0.9595 1.0106 1.0106 1.1367 1.1367 3.1737 3.1737 3.2234 3.2234 3.3344 3.3344 3.3779 3.3779 3.5341 3.5341 3.6115 3.6115 3.9603 3.9603 3.9935 3.9935 4.1044 4.1044 4.5091 4.5091 4.5935 4.5935 4.7013 4.7013 4.8222 4.8222 4.8335 4.8335 4.9202 4.9202 4.9274 4.9274 4.9769 4.9769 5.1108 5.1108 5.1614 5.1614 5.2395 5.2395 7.2488 7.2488 7.3623 7.3623 7.6020 7.6020 7.9126 7.9126 10.1147 10.1147 10.1170 10.1170 13.9974 13.9974 14.8839 14.8839 14.9191 14.9191 k = 0.0948 0.0948 0.0948 ( 3950 PWs) bands (ev): -11.0485 -11.0485 -10.4877 -10.4877 0.9681 0.9681 1.0247 1.0247 1.1635 1.1635 3.1168 3.1168 3.2347 3.2347 3.3131 3.3131 3.3535 3.3535 3.5314 3.5314 3.6117 3.6117 3.9557 3.9557 3.9903 3.9903 4.1106 4.1106 4.5090 4.5090 4.5965 4.5965 4.6987 4.6987 4.8214 4.8214 4.8342 4.8342 4.9196 4.9196 4.9244 4.9244 5.0005 5.0005 5.1313 5.1313 5.1898 5.1898 5.2273 5.2273 7.1972 7.1972 7.3190 7.3190 7.5802 7.5802 7.9651 7.9651 10.1789 10.1789 10.1809 10.1809 13.8826 13.8826 14.8858 14.8858 14.9303 14.9303 k = 0.1034 0.1034 0.1034 ( 3950 PWs) bands (ev): -11.0416 -11.0416 -10.4952 -10.4952 0.9772 0.9772 1.0386 1.0386 1.1937 1.1937 3.0530 3.0530 3.2481 3.2481 3.2897 3.2897 3.3299 3.3299 3.5314 3.5314 3.6131 3.6131 3.9530 3.9530 3.9886 3.9886 4.1171 4.1171 4.5084 4.5084 4.5975 4.5975 4.6955 4.6955 4.8178 4.8178 4.8322 4.8322 4.9122 4.9122 4.9256 4.9256 5.0278 5.0278 5.1543 5.1543 5.2145 5.2145 5.2199 5.2199 7.1453 7.1453 7.2743 7.2743 7.5582 7.5582 8.0214 8.0214 10.2439 10.2439 10.2455 10.2455 13.7669 13.7669 14.8721 14.8721 14.9300 14.9300 k = 0.1121 0.1121 0.1121 ( 3947 PWs) bands (ev): -11.0342 -11.0342 -10.5031 -10.5031 0.9869 0.9869 1.0525 1.0525 1.2270 1.2270 2.9865 2.9865 3.2515 3.2515 3.2645 3.2645 3.3163 3.3163 3.5333 3.5333 3.6158 3.6158 3.9521 3.9521 3.9881 3.9881 4.1240 4.1240 4.5073 4.5073 4.5968 4.5968 4.6917 4.6917 4.8117 4.8117 4.8270 4.8270 4.9062 4.9062 4.9258 4.9258 5.0563 5.0563 5.1792 5.1792 5.2013 5.2013 5.2513 5.2513 7.0935 7.0935 7.2291 7.2291 7.5358 7.5358 8.0811 8.0811 10.3091 10.3091 10.3102 10.3102 13.6508 13.6508 14.8353 14.8353 14.9091 14.9091 k = 0.1207 0.1207 0.1207 ( 3935 PWs) bands (ev): -11.0265 -11.0265 -10.5114 -10.5114 0.9971 0.9971 1.0663 1.0663 1.2634 1.2634 2.9185 2.9185 3.2349 3.2349 3.2380 3.2380 3.3229 3.3229 3.5368 3.5368 3.6195 3.6195 3.9528 3.9528 3.9887 3.9887 4.1315 4.1315 4.5058 4.5058 4.5945 4.5945 4.6871 4.6871 4.8038 4.8038 4.8184 4.8184 4.9019 4.9019 4.9254 4.9254 5.0852 5.0852 5.1855 5.1855 5.2076 5.2076 5.2832 5.2832 7.0425 7.0425 7.1841 7.1841 7.5127 7.5127 8.1439 8.1439 10.3739 10.3739 10.3743 10.3743 13.5347 13.5347 14.7726 14.7726 14.8601 14.8601 k = 0.1293 0.1293 0.1293 ( 3935 PWs) bands (ev): -11.0185 -11.0185 -10.5200 -10.5200 1.0077 1.0077 1.0802 1.0802 1.3026 1.3026 2.8494 2.8494 3.2071 3.2071 3.2106 3.2106 3.3411 3.3411 3.5414 3.5414 3.6243 3.6243 3.9548 3.9548 3.9903 3.9903 4.1395 4.1395 4.5038 4.5038 4.5909 4.5909 4.6816 4.6816 4.7943 4.7943 4.8067 4.8067 4.8991 4.8991 4.9246 4.9246 5.1139 5.1139 5.1713 5.1713 5.2352 5.2352 5.3152 5.3152 6.9927 6.9927 7.1399 7.1399 7.4886 7.4886 8.2096 8.2096 10.4371 10.4371 10.4376 10.4376 13.4190 13.4190 14.6879 14.6879 14.7834 14.7834 k = 0.1379 0.1379 0.1379 ( 3941 PWs) bands (ev): -11.0102 -11.0102 -10.5288 -10.5288 1.0186 1.0186 1.0940 1.0940 1.3444 1.3444 2.7798 2.7798 3.1758 3.1758 3.1827 3.1827 3.3632 3.3632 3.5469 3.5469 3.6298 3.6298 3.9580 3.9580 3.9925 3.9925 4.1483 4.1483 4.5015 4.5015 4.5861 4.5861 4.6749 4.6749 4.7840 4.7840 4.7924 4.7924 4.8977 4.8977 4.9234 4.9234 5.1420 5.1420 5.1563 5.1563 5.2637 5.2637 5.3468 5.3468 6.9444 6.9444 7.0970 7.0970 7.4635 7.4635 8.2778 8.2778 10.4983 10.4983 10.4998 10.4998 13.3041 13.3041 14.5880 14.5880 14.6864 14.6864 k = 0.1466 0.1466 0.1466 ( 3953 PWs) bands (ev): -11.0016 -11.0016 -10.5378 -10.5378 1.0297 1.0297 1.1077 1.1077 1.3886 1.3886 2.7099 2.7099 3.1438 3.1438 3.1547 3.1547 3.3870 3.3870 3.5530 3.5530 3.6362 3.6362 3.9624 3.9624 3.9953 3.9953 4.1577 4.1577 4.4990 4.4990 4.5802 4.5802 4.6670 4.6670 4.7733 4.7733 4.7762 4.7762 4.8970 4.8970 4.9217 4.9217 5.1411 5.1411 5.1693 5.1693 5.2925 5.2925 5.3776 5.3776 6.8982 6.8982 7.0558 7.0558 7.4374 7.4374 8.3482 8.3482 10.5572 10.5572 10.5599 10.5599 13.1904 13.1904 14.4788 14.4788 14.5769 14.5769 k = 0.1552 0.1552 0.1552 ( 3953 PWs) bands (ev): -10.9929 -10.9929 -10.5469 -10.5469 1.0409 1.0409 1.1214 1.1214 1.4350 1.4350 2.6400 2.6400 3.1120 3.1120 3.1271 3.1271 3.4113 3.4113 3.5597 3.5597 3.6430 3.6430 3.9680 3.9680 3.9984 3.9984 4.1681 4.1681 4.4962 4.4962 4.5733 4.5733 4.6579 4.6579 4.7588 4.7588 4.7627 4.7627 4.8971 4.8971 4.9199 4.9199 5.1260 5.1260 5.1959 5.1959 5.3213 5.3213 5.4071 5.4071 6.8544 6.8544 7.0166 7.0166 7.4101 7.4101 8.4205 8.4205 10.6134 10.6134 10.6175 10.6175 13.0782 13.0782 14.3643 14.3643 14.4603 14.4603 k = 0.1638 0.1638 0.1638 ( 3965 PWs) bands (ev): -10.9842 -10.9842 -10.5559 -10.5559 1.0521 1.0521 1.1350 1.1350 1.4834 1.4834 2.5705 2.5705 3.0809 3.0809 3.1001 3.1001 3.4357 3.4357 3.5667 3.5667 3.6503 3.6503 3.9747 3.9747 4.0016 4.0016 4.1792 4.1792 4.4931 4.4931 4.5654 4.5654 4.6474 4.6474 4.7406 4.7406 4.7523 4.7523 4.8976 4.8976 4.9178 4.9178 5.1111 5.1111 5.2214 5.2214 5.3497 5.3497 5.4348 5.4348 6.8133 6.8133 6.9798 6.9798 7.3815 7.3815 8.4944 8.4944 10.6667 10.6667 10.6723 10.6723 12.9677 12.9677 14.2473 14.2473 14.3403 14.3403 k = 0.1724 0.1724 0.1724 ( 3965 PWs) bands (ev): -10.9755 -10.9755 -10.5649 -10.5649 1.0633 1.0633 1.1483 1.1483 1.5338 1.5338 2.5015 2.5015 3.0511 3.0511 3.0742 3.0742 3.4596 3.4596 3.5739 3.5739 3.6580 3.6580 3.9827 3.9827 4.0048 4.0048 4.1912 4.1912 4.4898 4.4898 4.5565 4.5565 4.6360 4.6360 4.7221 4.7221 4.7423 4.7423 4.8984 4.8984 4.9154 4.9154 5.0967 5.0967 5.2458 5.2458 5.3777 5.3777 5.4604 5.4604 6.7752 6.7752 6.9457 6.9457 7.3518 7.3518 8.5697 8.5697 10.7165 10.7165 10.7239 10.7239 12.8593 12.8593 14.1293 14.1293 14.2188 14.2188 k = 0.1810 0.1810 0.1810 ( 3968 PWs) bands (ev): -10.9670 -10.9670 -10.5736 -10.5736 1.0742 1.0742 1.1613 1.1613 1.5858 1.5858 2.4333 2.4333 3.0228 3.0228 3.0494 3.0494 3.4827 3.4827 3.5814 3.5814 3.6659 3.6659 3.9918 3.9918 4.0077 4.0077 4.2041 4.2041 4.4859 4.4859 4.5464 4.5464 4.6238 4.6238 4.7038 4.7038 4.7325 4.7325 4.8993 4.8993 4.9129 4.9129 5.0829 5.0829 5.2689 5.2689 5.4052 5.4052 5.4836 5.4836 6.7404 6.7404 6.9144 6.9144 7.3207 7.3207 8.6460 8.6460 10.7627 10.7627 10.7720 10.7720 12.7533 12.7533 14.0116 14.0116 14.0975 14.0975 k = 0.1897 0.1897 0.1897 ( 3977 PWs) bands (ev): -10.9587 -10.9587 -10.5820 -10.5820 1.0849 1.0849 1.1739 1.1739 1.6394 1.6394 2.3660 2.3660 2.9963 2.9963 3.0262 3.0262 3.5045 3.5045 3.5888 3.5888 3.6738 3.6738 4.0020 4.0020 4.0102 4.0102 4.2180 4.2180 4.4814 4.4814 4.5352 4.5352 4.6113 4.6113 4.6863 4.6863 4.7230 4.7230 4.9005 4.9005 4.9102 4.9102 5.0699 5.0699 5.2904 5.2904 5.4324 5.4324 5.5040 5.5040 6.7092 6.7092 6.8861 6.8861 7.2885 7.2885 8.7231 8.7231 10.8050 10.8050 10.8164 10.8164 12.6500 12.6500 13.8952 13.8952 13.9772 13.9772 k = 0.1983 0.1983 0.1983 ( 3971 PWs) bands (ev): -10.9508 -10.9508 -10.5898 -10.5898 1.0952 1.0952 1.1859 1.1859 1.6943 1.6943 2.2998 2.2998 2.9720 2.9720 3.0047 3.0047 3.5247 3.5247 3.5962 3.5962 3.6818 3.6818 4.0122 4.0122 4.0132 4.0132 4.2329 4.2329 4.4760 4.4760 4.5229 4.5229 4.5992 4.5992 4.6701 4.6701 4.7134 4.7134 4.9018 4.9018 4.9075 4.9075 5.0578 5.0578 5.3099 5.3099 5.4594 5.4594 5.5212 5.5212 6.6817 6.6817 6.8609 6.8609 7.2550 7.2550 8.8007 8.8007 10.8430 10.8430 10.8569 10.8569 12.5497 12.5497 13.7809 13.7809 13.8589 13.8589 k = 0.2069 0.2069 0.2069 ( 3971 PWs) bands (ev): -10.9434 -10.9434 -10.5971 -10.5971 1.1048 1.1048 1.1971 1.1971 1.7505 1.7505 2.2349 2.2349 2.9500 2.9500 2.9853 2.9853 3.5431 3.5431 3.6035 3.6035 3.6895 3.6895 4.0134 4.0134 4.0253 4.0253 4.2487 4.2487 4.4695 4.4695 4.5094 4.5094 4.5878 4.5878 4.6558 4.6558 4.7036 4.7036 4.9032 4.9032 4.9049 4.9049 5.0467 5.0467 5.3272 5.3272 5.4866 5.4866 5.5350 5.5350 6.6582 6.6582 6.8390 6.8390 7.2202 7.2202 8.8786 8.8786 10.8767 10.8767 10.8933 10.8933 12.4528 12.4528 13.6692 13.6692 13.7430 13.7430 k = 0.2155 0.2155 0.2155 ( 3971 PWs) bands (ev): -10.9367 -10.9367 -10.6036 -10.6036 1.1139 1.1139 1.2076 1.2076 1.8075 1.8075 2.1715 2.1715 2.9305 2.9305 2.9680 2.9680 3.5595 3.5595 3.6105 3.6105 3.6970 3.6970 4.0139 4.0139 4.0377 4.0377 4.2657 4.2657 4.4613 4.4613 4.4950 4.4950 4.5776 4.5776 4.6440 4.6440 4.6935 4.6935 4.9026 4.9026 4.9047 4.9047 5.0367 5.0367 5.3416 5.3416 5.5144 5.5144 5.5451 5.5451 6.6388 6.6388 6.8203 6.8203 7.1842 7.1842 8.9565 8.9565 10.9058 10.9058 10.9254 10.9254 12.3595 12.3595 13.5607 13.5607 13.6303 13.6303 k = 0.2241 0.2241 0.2241 ( 3977 PWs) bands (ev): -10.9307 -10.9307 -10.6092 -10.6092 1.1222 1.1222 1.2171 1.2171 1.8650 1.8650 2.1100 2.1100 2.9137 2.9137 2.9530 2.9530 3.5738 3.5738 3.6170 3.6170 3.7040 3.7040 4.0135 4.0135 4.0499 4.0499 4.2837 4.2837 4.4515 4.4515 4.4799 4.4799 4.5686 4.5686 4.6351 4.6351 4.6828 4.6828 4.9004 4.9004 4.9064 4.9064 5.0277 5.0277 5.3530 5.3530 5.5433 5.5433 5.5514 5.5514 6.6235 6.6235 6.8049 6.8049 7.1470 7.1470 9.0340 9.0340 10.9302 10.9302 10.9530 10.9530 12.2702 12.2702 13.4559 13.4559 13.5211 13.5211 k = 0.2328 0.2328 0.2328 ( 3983 PWs) bands (ev): -10.9258 -10.9258 -10.6137 -10.6137 1.1297 1.1297 1.2255 1.2255 1.9215 1.9215 2.0519 2.0519 2.8998 2.8998 2.9406 2.9406 3.5861 3.5861 3.6230 3.6230 3.7104 3.7104 4.0123 4.0123 4.0614 4.0614 4.3030 4.3030 4.4399 4.4399 4.4646 4.4646 4.5610 4.5610 4.6293 4.6293 4.6717 4.6717 4.8987 4.8987 4.9081 4.9081 5.0198 5.0198 5.3609 5.3609 5.5538 5.5538 5.5734 5.5734 6.6122 6.6122 6.7927 6.7927 7.1088 7.1088 9.1110 9.1110 10.9496 10.9496 10.9760 10.9760 12.1852 12.1852 13.3553 13.3553 13.4159 13.4159 k = 0.2414 0.2414 0.2414 ( 3965 PWs) bands (ev): -10.9219 -10.9219 -10.6170 -10.6170 1.1363 1.1363 1.2328 1.2328 1.9596 1.9596 2.0145 2.0145 2.8891 2.8891 2.9309 2.9309 3.5965 3.5965 3.6283 3.6283 3.7160 3.7160 4.0102 4.0102 4.0715 4.0715 4.3235 4.3235 4.4270 4.4270 4.4496 4.4496 4.5551 4.5551 4.6265 4.6265 4.6603 4.6603 4.8976 4.8976 4.9101 4.9101 5.0129 5.0129 5.3652 5.3652 5.5525 5.5525 5.6054 5.6054 6.6050 6.6050 6.7836 6.7836 7.0695 7.0695 9.1873 9.1873 10.9640 10.9640 10.9944 10.9944 12.1049 12.1049 13.2593 13.2593 13.3152 13.3152 k = 0.2500 0.2500 0.2500 ( 3977 PWs) bands (ev): -10.9192 -10.9192 -10.6191 -10.6191 1.1418 1.1418 1.2388 1.2388 1.9227 1.9227 2.0542 2.0542 2.8814 2.8814 2.9238 2.9238 3.6049 3.6049 3.6328 3.6328 3.7207 3.7207 4.0073 4.0073 4.0795 4.0795 4.3450 4.3450 4.4129 4.4129 4.4352 4.4352 4.5506 4.5506 4.6264 4.6264 4.6487 4.6487 4.8969 4.8969 4.9122 4.9122 5.0068 5.0068 5.3658 5.3658 5.5473 5.5473 5.6391 5.6391 6.6014 6.6014 6.7775 6.7775 7.0293 7.0293 9.2623 9.2623 10.9732 10.9732 11.0078 11.0078 12.0297 12.0297 13.1684 13.1684 13.2193 13.2193 k = 0.2586 0.2586 0.2586 ( 3962 PWs) bands (ev): -10.9177 -10.9177 -10.6197 -10.6197 1.1463 1.1463 1.2434 1.2434 1.8696 1.8696 2.1125 2.1125 2.8772 2.8772 2.9197 2.9197 3.6119 3.6119 3.6365 3.6365 3.7243 3.7243 4.0036 4.0036 4.0849 4.0849 4.3672 4.3672 4.3982 4.3982 4.4217 4.4217 4.5479 4.5479 4.6286 4.6286 4.6371 4.6371 4.8969 4.8969 4.9146 4.9146 5.0017 5.0017 5.3630 5.3630 5.5388 5.5388 5.6750 5.6750 6.6013 6.6013 6.7740 6.7740 6.9884 6.9884 9.3360 9.3360 10.9771 10.9771 11.0163 11.0163 11.9599 11.9599 13.0830 13.0830 13.1287 13.1287 k = 0.2672 0.2672 0.2672 ( 3956 PWs) bands (ev): -10.9175 -10.9175 -10.6190 -10.6190 1.1496 1.1496 1.2467 1.2467 1.8164 1.8164 2.1728 2.1728 2.8762 2.8762 2.9185 2.9185 3.6174 3.6174 3.6394 3.6394 3.7266 3.7266 3.9994 3.9994 4.0875 4.0875 4.3834 4.3834 4.3886 4.3886 4.4102 4.4102 4.5470 4.5470 4.6258 4.6258 4.6327 4.6327 4.8974 4.8974 4.9172 4.9172 4.9974 4.9974 5.3566 5.3566 5.5269 5.5269 5.7129 5.7129 6.6043 6.6043 6.7729 6.7729 6.9472 6.9472 9.4080 9.4080 10.9757 10.9757 11.0198 11.0198 11.8958 11.8958 13.0033 13.0033 13.0437 13.0437 k = 0.2759 0.2759 0.2759 ( 3959 PWs) bands (ev): -10.9186 -10.9186 -10.6170 -10.6170 1.1519 1.1519 1.2485 1.2485 1.7646 1.7646 2.2337 2.2337 2.8787 2.8787 2.9201 2.9201 3.6214 3.6214 3.6413 3.6413 3.7274 3.7274 3.9947 3.9947 4.0872 4.0872 4.3688 4.3688 4.3936 4.3936 4.4156 4.4156 4.5478 4.5478 4.6154 4.6154 4.6384 4.6384 4.8981 4.8981 4.9198 4.9198 4.9935 4.9935 5.3471 5.3471 5.5120 5.5120 5.7530 5.7530 6.6101 6.6101 6.7733 6.7733 6.9061 6.9061 9.4781 9.4781 10.9690 10.9690 11.0182 11.0182 11.8380 11.8380 12.9296 12.9296 12.9646 12.9646 k = 0.2845 0.2845 0.2845 ( 3959 PWs) bands (ev): -10.9208 -10.9208 -10.6138 -10.6138 1.1530 1.1530 1.2488 1.2488 1.7146 1.7146 2.2949 2.2949 2.8845 2.8845 2.9248 2.9248 3.6241 3.6241 3.6424 3.6424 3.7266 3.7266 3.9898 3.9898 4.0843 4.0843 4.3546 4.3546 4.3838 4.3838 4.4352 4.4352 4.5503 4.5503 4.6069 4.6069 4.6452 4.6452 4.8993 4.8993 4.9228 4.9228 4.9905 4.9905 5.3346 5.3346 5.4945 5.4945 5.7950 5.7950 6.6183 6.6183 6.7737 6.7737 6.8670 6.8670 9.5458 9.5458 10.9569 10.9569 11.0115 11.0115 11.7867 11.7867 12.8621 12.8621 12.8917 12.8917 k = 0.2931 0.2931 0.2931 ( 3959 PWs) bands (ev): -10.9240 -10.9240 -10.6094 -10.6094 1.1531 1.1531 1.2478 1.2478 1.6664 1.6664 2.3560 2.3560 2.8937 2.8937 2.9323 2.9323 3.6255 3.6255 3.6428 3.6428 3.7240 3.7240 3.9848 3.9848 4.0791 4.0791 4.3411 4.3411 4.3736 4.3736 4.4530 4.4530 4.5540 4.5540 4.6016 4.6016 4.6529 4.6529 4.9007 4.9007 4.9260 4.9260 4.9881 4.9881 5.3195 5.3195 5.4747 5.4747 5.8389 5.8389 6.6285 6.6285 6.7688 6.7688 6.8349 6.8349 9.6109 9.6109 10.9398 10.9398 10.9998 10.9998 11.7424 11.7424 12.8010 12.8010 12.8250 12.8250 k = 0.3017 0.3017 0.3017 ( 3965 PWs) bands (ev): -10.9282 -10.9282 -10.6040 -10.6040 1.1520 1.1520 1.2454 1.2454 1.6203 1.6203 2.4170 2.4170 2.9062 2.9062 2.9427 2.9427 3.6255 3.6255 3.6425 3.6425 3.7196 3.7196 3.9800 3.9800 4.0720 4.0720 4.3284 4.3284 4.3637 4.3637 4.4664 4.4664 4.5579 4.5579 4.6017 4.6017 4.6611 4.6611 4.9021 4.9021 4.9296 4.9296 4.9863 4.9863 5.3020 5.3020 5.4529 5.4529 5.8845 5.8845 6.6403 6.6403 6.7478 6.7478 6.8207 6.8207 9.6731 9.6731 10.9177 10.9177 10.9832 10.9832 11.7055 11.7055 12.7461 12.7461 12.7648 12.7648 k = 0.3103 0.3103 0.3103 ( 3959 PWs) bands (ev): -10.9331 -10.9331 -10.5978 -10.5978 1.1500 1.1500 1.2416 1.2416 1.5762 1.5762 2.4776 2.4776 2.9219 2.9219 2.9559 2.9559 3.6242 3.6242 3.6418 3.6418 3.7136 3.7136 3.9753 3.9753 4.0636 4.0636 4.3166 4.3166 4.3540 4.3540 4.4743 4.4743 4.5613 4.5613 4.6086 4.6086 4.6697 4.6697 4.9035 4.9035 4.9335 4.9335 4.9852 4.9852 5.2825 5.2825 5.4295 5.4295 5.9314 5.9314 6.6536 6.6536 6.7130 6.7130 6.8224 6.8224 9.7319 9.7319 10.8911 10.8911 10.9620 10.9620 11.6762 11.6762 12.6975 12.6975 12.7109 12.7109 k = 0.3190 0.3190 0.3190 ( 3962 PWs) bands (ev): -10.9387 -10.9387 -10.5909 -10.5909 1.1471 1.1471 1.2366 1.2366 1.5342 1.5342 2.5378 2.5378 2.9407 2.9407 2.9717 2.9717 3.6215 3.6215 3.6408 3.6408 3.7058 3.7058 3.9709 3.9709 4.0542 4.0542 4.3056 4.3056 4.3446 4.3446 4.4763 4.4763 4.5649 4.5649 4.6212 4.6212 4.6783 4.6783 4.9045 4.9045 4.9376 4.9376 4.9846 4.9846 5.2615 5.2615 5.4048 5.4048 5.9791 5.9791 6.6679 6.6679 6.6741 6.6741 6.8306 6.8306 9.7872 9.7872 10.8604 10.8604 10.9365 10.9365 11.6549 11.6549 12.6548 12.6548 12.6632 12.6632 k = 0.3276 0.3276 0.3276 ( 3959 PWs) bands (ev): -10.9447 -10.9447 -10.5835 -10.5835 1.1434 1.1434 1.2305 1.2305 1.4944 1.4944 2.5973 2.5973 2.9624 2.9624 2.9901 2.9901 3.6175 3.6175 3.6396 3.6396 3.6966 3.6966 3.9668 3.9668 4.0443 4.0443 4.2954 4.2954 4.3352 4.3352 4.4737 4.4737 4.5695 4.5695 4.6370 4.6370 4.6867 4.6867 4.9051 4.9051 4.9422 4.9422 4.9846 4.9846 5.2393 5.2393 5.3791 5.3791 6.0268 6.0268 6.6353 6.6353 6.6830 6.6830 6.8417 6.8417 9.8388 9.8388 10.8261 10.8261 10.9071 10.9071 11.6418 11.6418 12.6178 12.6178 12.6216 12.6216 k = 0.3362 0.3362 0.3362 ( 3966 PWs) bands (ev): -10.9510 -10.9510 -10.5758 -10.5758 1.1389 1.1389 1.2233 1.2233 1.4569 1.4569 2.6562 2.6562 2.9869 2.9869 3.0108 3.0108 3.6124 3.6124 3.6381 3.6381 3.6860 3.6860 3.9629 3.9629 4.0341 4.0341 4.2859 4.2859 4.3258 4.3258 4.4680 4.4680 4.5750 4.5750 4.6541 4.6541 4.6948 4.6948 4.9050 4.9050 4.9469 4.9469 4.9852 4.9852 5.2163 5.2163 5.3527 5.3527 6.0733 6.0733 6.5987 6.5987 6.6986 6.6986 6.8545 6.8545 9.8863 9.8863 10.7888 10.7888 10.8743 10.8743 11.6371 11.6371 12.5856 12.5856 12.5861 12.5861 k = 0.3448 0.3448 0.3448 ( 3966 PWs) bands (ev): -10.9576 -10.9576 -10.5678 -10.5678 1.1339 1.1339 1.2151 1.2151 1.4217 1.4217 2.7142 2.7142 3.0138 3.0138 3.0338 3.0338 3.6062 3.6062 3.6364 3.6364 3.6744 3.6744 3.9592 3.9592 4.0239 4.0239 4.2771 4.2771 4.3165 4.3165 4.4604 4.4604 4.5811 4.5811 4.6711 4.6711 4.7024 4.7024 4.9041 4.9041 4.9521 4.9521 4.9863 4.9863 5.1930 5.1930 5.3259 5.3259 6.1168 6.1168 6.5663 6.5663 6.7146 6.7146 6.8684 6.8684 9.9299 9.9299 10.7491 10.7491 10.8387 10.8387 11.6408 11.6408 12.5548 12.5548 12.5592 12.5592 k = 0.3534 0.3534 0.3534 ( 3972 PWs) bands (ev): -10.9642 -10.9642 -10.5597 -10.5597 1.1283 1.1283 1.2060 1.2060 1.3888 1.3888 2.7712 2.7712 3.0432 3.0432 3.0587 3.0587 3.5992 3.5992 3.6345 3.6345 3.6620 3.6620 3.9555 3.9555 4.0138 4.0138 4.2689 4.2689 4.3070 4.3070 4.4518 4.4518 4.5875 4.5875 4.6872 4.6872 4.7093 4.7093 4.9021 4.9021 4.9575 4.9575 4.9877 4.9877 5.1700 5.1700 5.2990 5.2990 6.1546 6.1546 6.5410 6.5410 6.7308 6.7308 6.8832 6.8832 9.9694 9.9694 10.7078 10.7078 10.8010 10.8010 11.6529 11.6529 12.5288 12.5288 12.5367 12.5367 k = 0.3621 0.3621 0.3621 ( 3972 PWs) bands (ev): -10.9709 -10.9709 -10.5516 -10.5516 1.1223 1.1223 1.1961 1.1961 1.3585 1.3585 2.8272 2.8272 3.0745 3.0745 3.0855 3.0855 3.5915 3.5915 3.6323 3.6323 3.6492 3.6492 3.9518 3.9518 4.0039 4.0039 4.2610 4.2610 4.2976 4.2976 4.4427 4.4427 4.5938 4.5938 4.7018 4.7018 4.7155 4.7155 4.8988 4.8988 4.9633 4.9633 4.9894 4.9894 5.1479 5.1479 5.2723 5.2723 6.1827 6.1827 6.5266 6.5266 6.7470 6.7470 6.8985 6.8985 10.0050 10.0050 10.6654 10.6654 10.7616 10.7616 11.6729 11.6729 12.5071 12.5071 12.5181 12.5181 k = 0.3707 0.3707 0.3707 ( 3972 PWs) bands (ev): -10.9775 -10.9775 -10.5436 -10.5436 1.1161 1.1161 1.1854 1.1854 1.3306 1.3306 2.8819 2.8819 3.1078 3.1078 3.1138 3.1138 3.5834 3.5834 3.6300 3.6300 3.6361 3.6361 3.9480 3.9480 3.9941 3.9941 4.2534 4.2534 4.2880 4.2880 4.4334 4.4334 4.5998 4.5998 4.7145 4.7145 4.7208 4.7208 4.8941 4.8941 4.9691 4.9691 4.9913 4.9913 5.1275 5.1275 5.2460 5.2460 6.1973 6.1973 6.5267 6.5267 6.7631 6.7631 6.9144 6.9144 10.0367 10.0367 10.6227 10.6227 10.7214 10.7214 11.7007 11.7007 12.4893 12.4893 12.5030 12.5030 k = 0.3793 0.3793 0.3793 ( 3972 PWs) bands (ev): -10.9839 -10.9839 -10.5357 -10.5357 1.1097 1.1097 1.1740 1.1740 1.3053 1.3053 2.9354 2.9354 3.1425 3.1425 3.1435 3.1435 3.5749 3.5749 3.6229 3.6229 3.6274 3.6274 3.9439 3.9439 3.9846 3.9846 4.2459 4.2459 4.2783 4.2783 4.4241 4.4241 4.6055 4.6055 4.7251 4.7251 4.7251 4.7251 4.8877 4.8877 4.9752 4.9752 4.9933 4.9933 5.1092 5.1092 5.2206 5.2206 6.1972 6.1972 6.5424 6.5424 6.7789 6.7789 6.9305 6.9305 10.0650 10.0650 10.5803 10.5803 10.6809 10.6809 11.7357 11.7357 12.4748 12.4748 12.4908 12.4908 k = 0.3879 0.3879 0.3879 ( 3969 PWs) bands (ev): -10.9901 -10.9901 -10.5281 -10.5281 1.1032 1.1032 1.1621 1.1621 1.2827 1.2827 2.9876 2.9876 3.1743 3.1743 3.1784 3.1784 3.5664 3.5664 3.6100 3.6100 3.6245 3.6245 3.9396 3.9396 3.9752 3.9752 4.2384 4.2384 4.2684 4.2684 4.4149 4.4149 4.6107 4.6107 4.7285 4.7285 4.7334 4.7334 4.8794 4.8794 4.9812 4.9812 4.9953 4.9953 5.0937 5.0937 5.1963 5.1963 6.1851 6.1851 6.5705 6.5705 6.7943 6.7943 6.9468 6.9468 10.0899 10.0899 10.5390 10.5390 10.6406 10.6406 11.7774 11.7774 12.4632 12.4632 12.4811 12.4811 k = 0.3966 0.3966 0.3966 ( 3975 PWs) bands (ev): -10.9960 -10.9960 -10.5209 -10.5209 1.0968 1.0968 1.1497 1.1497 1.2625 1.2625 3.0383 3.0383 3.2059 3.2059 3.2150 3.2150 3.5580 3.5580 3.5974 3.5974 3.6213 3.6213 3.9349 3.9349 3.9659 3.9659 4.2308 4.2308 4.2582 4.2582 4.4058 4.4058 4.6152 4.6152 4.7310 4.7310 4.7395 4.7395 4.8693 4.8693 4.9871 4.9871 4.9971 4.9971 5.0814 5.0814 5.1733 5.1733 6.1655 6.1655 6.6064 6.6064 6.8091 6.8091 6.9632 6.9632 10.1117 10.1117 10.4994 10.4994 10.6012 10.6012 11.8250 11.8250 12.4540 12.4540 12.4736 12.4736 k = 0.4052 0.4052 0.4052 ( 3975 PWs) bands (ev): -11.0016 -11.0016 -10.5140 -10.5140 1.0906 1.0906 1.1371 1.1371 1.2449 1.2449 3.0874 3.0874 3.2380 3.2380 3.2520 3.2520 3.5499 3.5499 3.5854 3.5854 3.6178 3.6178 3.9298 3.9298 3.9566 3.9566 4.2231 4.2231 4.2479 4.2479 4.3968 4.3968 4.6190 4.6190 4.7324 4.7324 4.7433 4.7433 4.8576 4.8576 4.9927 4.9927 4.9987 4.9987 5.0723 5.0723 5.1520 5.1520 6.1422 6.1422 6.6461 6.6461 6.8233 6.8233 6.9796 6.9796 10.1305 10.1305 10.4622 10.4622 10.5630 10.5630 11.8778 11.8778 12.4468 12.4468 12.4679 12.4679 k = 0.4138 0.4138 0.4138 ( 3963 PWs) bands (ev): -11.0069 -11.0069 -10.5076 -10.5076 1.0846 1.0846 1.1245 1.1245 1.2296 1.2296 3.1349 3.1349 3.2702 3.2702 3.2888 3.2888 3.5425 3.5425 3.5742 3.5742 3.6138 3.6138 3.9243 3.9243 3.9475 3.9475 4.2152 4.2152 4.2374 4.2374 4.3882 4.3882 4.6220 4.6220 4.7331 4.7331 4.7451 4.7451 4.8449 4.8449 4.9980 4.9980 5.0001 5.0001 5.0662 5.0662 5.1327 5.1327 6.1175 6.1175 6.6866 6.6866 6.8368 6.8368 6.9959 6.9959 10.1462 10.1462 10.4282 10.4282 10.5267 10.5267 11.9350 11.9350 12.4414 12.4414 12.4637 12.4637 k = 0.4224 0.4224 0.4224 ( 3957 PWs) bands (ev): -11.0117 -11.0117 -10.5016 -10.5016 1.0789 1.0789 1.1123 1.1123 1.2163 1.2163 3.1806 3.1806 3.3022 3.3022 3.3249 3.3249 3.5358 3.5358 3.5638 3.5638 3.6094 3.6094 3.9183 3.9183 3.9381 3.9381 4.2073 4.2073 4.2267 4.2267 4.3799 4.3799 4.6242 4.6242 4.7329 4.7329 4.7451 4.7451 4.8318 4.8318 5.0013 5.0013 5.0025 5.0025 5.0624 5.0624 5.1156 5.1156 6.0932 6.0932 6.7261 6.7261 6.8493 6.8493 7.0120 7.0120 10.1586 10.1586 10.3984 10.3984 10.4926 10.4926 11.9958 11.9958 12.4374 12.4374 12.4607 12.4607 k = 0.4310 0.4310 0.4310 ( 3951 PWs) bands (ev): -11.0161 -11.0161 -10.4962 -10.4962 1.0736 1.0736 1.1007 1.1007 1.2050 1.2050 3.2244 3.2244 3.3335 3.3335 3.3594 3.3594 3.5305 3.5305 3.5544 3.5544 3.6043 3.6043 3.9117 3.9117 3.9285 3.9285 4.1993 4.1993 4.2159 4.2159 4.3719 4.3719 4.6256 4.6256 4.7321 4.7321 4.7436 4.7436 4.8191 4.8191 5.0023 5.0023 5.0062 5.0062 5.0606 5.0606 5.1011 5.1011 6.0701 6.0701 6.7632 6.7632 6.8608 6.8608 7.0278 7.0278 10.1671 10.1671 10.3736 10.3736 10.4611 10.4611 12.0591 12.0591 12.4345 12.4345 12.4587 12.4587 k = 0.4397 0.4397 0.4397 ( 3954 PWs) bands (ev): -11.0201 -11.0201 -10.4913 -10.4913 1.0688 1.0688 1.0899 1.0899 1.1953 1.1953 3.2660 3.2660 3.3636 3.3636 3.3914 3.3914 3.5269 3.5269 3.5462 3.5462 3.5985 3.5985 3.9047 3.9047 3.9188 3.9188 4.1913 4.1913 4.2051 4.2051 4.3645 4.3645 4.6261 4.6261 4.7308 4.7308 4.7409 4.7409 4.8073 4.8073 5.0031 5.0031 5.0087 5.0087 5.0603 5.0603 5.0891 5.0891 6.0488 6.0488 6.7968 6.7968 6.8713 6.8713 7.0430 7.0430 10.1714 10.1714 10.3548 10.3548 10.4325 10.4325 12.1238 12.1238 12.4325 12.4325 12.4575 12.4575 k = 0.4483 0.4483 0.4483 ( 3960 PWs) bands (ev): -11.0235 -11.0235 -10.4870 -10.4870 1.0645 1.0645 1.0802 1.0802 1.1872 1.1872 3.3052 3.3052 3.3917 3.3917 3.4194 3.4194 3.5262 3.5262 3.5394 3.5394 3.5918 3.5918 3.8974 3.8974 3.9087 3.9087 4.1837 4.1837 4.1946 4.1946 4.3577 4.3577 4.6259 4.6259 4.7291 4.7291 4.7374 4.7374 4.7969 4.7969 5.0037 5.0037 5.0099 5.0099 5.0607 5.0607 5.0800 5.0800 6.0298 6.0298 6.8263 6.8263 6.8806 6.8806 7.0576 7.0576 10.1713 10.1713 10.3421 10.3421 10.4071 10.4071 12.1884 12.1884 12.4311 12.4311 12.4569 12.4569 k = 0.4569 0.4569 0.4569 ( 3960 PWs) bands (ev): -11.0265 -11.0265 -10.4833 -10.4833 1.0608 1.0608 1.0718 1.0718 1.1805 1.1805 3.3416 3.3416 3.4172 3.4172 3.4414 3.4414 3.5294 3.5294 3.5341 3.5341 3.5845 3.5845 3.8898 3.8898 3.8987 3.8987 4.1766 4.1766 4.1847 4.1847 4.3517 4.3517 4.6253 4.6253 4.7273 4.7273 4.7336 4.7336 4.7882 4.7882 5.0041 5.0041 5.0100 5.0100 5.0616 5.0616 5.0737 5.0737 6.0135 6.0135 6.8514 6.8514 6.8886 6.8886 7.0711 7.0711 10.1675 10.1675 10.3351 10.3351 10.3852 10.3852 12.2511 12.2511 12.4302 12.4302 12.4568 12.4568 k = 0.4655 0.4655 0.4655 ( 3960 PWs) bands (ev): -11.0290 -11.0290 -10.4803 -10.4803 1.0577 1.0577 1.0648 1.0648 1.1750 1.1750 3.3747 3.3747 3.4389 3.4389 3.4560 3.4560 3.5307 3.5307 3.5366 3.5366 3.5770 3.5770 3.8825 3.8825 3.8889 3.8889 4.1703 4.1703 4.1759 4.1759 4.3466 4.3466 4.6242 4.6242 4.7255 4.7255 4.7299 4.7299 4.7812 4.7812 5.0044 5.0044 5.0090 5.0090 5.0628 5.0628 5.0697 5.0697 5.9999 5.9999 6.8718 6.8718 6.8952 6.8952 7.0830 7.0830 10.1616 10.1616 10.3323 10.3323 10.3669 10.3669 12.3096 12.3096 12.4297 12.4297 12.4572 12.4572 k = 0.4741 0.4741 0.4741 ( 3942 PWs) bands (ev): -11.0309 -11.0309 -10.4779 -10.4779 1.0553 1.0553 1.0593 1.0593 1.1709 1.1709 3.4040 3.4040 3.4558 3.4558 3.4642 3.4642 3.5295 3.5295 3.5437 3.5437 3.5721 3.5721 3.8759 3.8759 3.8799 3.8799 4.1652 4.1652 4.1685 4.1685 4.3426 4.3426 4.6231 4.6231 4.7240 4.7240 4.7266 4.7266 4.7759 4.7759 5.0047 5.0047 5.0076 5.0076 5.0639 5.0639 5.0675 5.0675 5.9893 5.9893 6.8875 6.8875 6.9005 6.9005 7.0931 7.0931 10.1553 10.1553 10.3320 10.3320 10.3526 10.3526 12.3605 12.3605 12.4294 12.4294 12.4584 12.4584 k = 0.4828 0.4828 0.4828 ( 3927 PWs) bands (ev): -11.0322 -11.0322 -10.4762 -10.4762 1.0536 1.0536 1.0553 1.0553 1.1680 1.1680 3.4278 3.4278 3.4673 3.4673 3.4691 3.4691 3.5301 3.5301 3.5426 3.5426 3.5745 3.5745 3.8706 3.8706 3.8725 3.8725 4.1613 4.1613 4.1630 4.1630 4.3397 4.3397 4.6222 4.6222 4.7228 4.7228 4.7240 4.7240 4.7723 4.7723 5.0048 5.0048 5.0062 5.0062 5.0649 5.0649 5.0664 5.0664 5.9817 5.9817 6.8986 6.8986 6.9044 6.9044 7.1006 7.1006 10.1498 10.1498 10.3327 10.3327 10.3422 10.3422 12.3996 12.3996 12.4293 12.4293 12.4610 12.4610 k = 0.4914 0.4914 0.4914 ( 3912 PWs) bands (ev): -11.0331 -11.0331 -10.4752 -10.4752 1.0525 1.0525 1.0529 1.0529 1.1663 1.1663 3.4435 3.4435 3.4731 3.4731 3.4736 3.4736 3.5316 3.5316 3.5359 3.5359 3.5801 3.5801 3.8670 3.8670 3.8675 3.8675 4.1591 4.1591 4.1595 4.1595 4.3380 4.3380 4.6215 4.6215 4.7221 4.7221 4.7224 4.7224 4.7702 4.7702 5.0049 5.0049 5.0053 5.0053 5.0655 5.0655 5.0659 5.0659 5.9771 5.9771 6.9052 6.9052 6.9067 6.9067 7.1054 7.1054 10.1462 10.1462 10.3336 10.3336 10.3360 10.3360 12.4225 12.4225 12.4292 12.4292 12.4654 12.4654 k = 0.5000 0.5000 0.5000 ( 3912 PWs) bands (ev): -11.0334 -11.0334 -10.4749 -10.4749 1.0521 1.0521 1.0521 1.0521 1.1657 1.1657 3.4487 3.4487 3.4755 3.4755 3.4755 3.4755 3.5323 3.5323 3.5323 3.5323 3.5826 3.5826 3.8657 3.8657 3.8657 3.8657 4.1583 4.1583 4.1583 4.1583 4.3374 4.3374 4.6213 4.6213 4.7218 4.7218 4.7218 4.7218 4.7695 4.7695 5.0049 5.0049 5.0049 5.0049 5.0657 5.0657 5.0657 5.0657 5.9756 5.9756 6.9074 6.9074 6.9074 6.9074 7.1070 7.1070 10.1449 10.1449 10.3339 10.3339 10.3339 10.3339 12.4292 12.4292 12.4292 12.4292 12.4681 12.4681 k = 0.5000 0.5000 0.5000 ( 3912 PWs) bands (ev): -11.0334 -11.0334 -10.4749 -10.4749 1.0521 1.0521 1.0521 1.0521 1.1657 1.1657 3.4487 3.4487 3.4755 3.4755 3.4755 3.4755 3.5323 3.5323 3.5323 3.5323 3.5826 3.5826 3.8657 3.8657 3.8657 3.8657 4.1583 4.1583 4.1583 4.1583 4.3374 4.3374 4.6213 4.6213 4.7218 4.7218 4.7218 4.7218 4.7695 4.7695 5.0049 5.0049 5.0049 5.0049 5.0657 5.0657 5.0657 5.0657 5.9756 5.9756 6.9074 6.9074 6.9074 6.9074 7.1070 7.1070 10.1449 10.1449 10.3339 10.3339 10.3339 10.3339 12.4292 12.4292 12.4292 12.4292 12.4681 12.4681 k = 0.4894 0.5000 0.4894 ( 3912 PWs) bands (ev): -11.0331 -11.0331 -10.4752 -10.4752 1.0525 1.0525 1.0530 1.0530 1.1663 1.1663 3.4434 3.4434 3.4726 3.4726 3.4742 3.4742 3.5304 3.5304 3.5370 3.5370 3.5801 3.5801 3.8667 3.8667 3.8679 3.8679 4.1589 4.1589 4.1597 4.1597 4.3380 4.3380 4.6215 4.6215 4.7219 4.7219 4.7226 4.7226 4.7703 4.7703 5.0048 5.0048 5.0054 5.0054 5.0655 5.0655 5.0659 5.0659 5.9772 5.9772 6.9052 6.9052 6.9066 6.9066 7.1053 7.1053 10.1462 10.1462 10.3331 10.3331 10.3365 10.3365 12.4221 12.4221 12.4295 12.4295 12.4654 12.4654 k = 0.4787 0.5000 0.4787 ( 3934 PWs) bands (ev): -11.0322 -11.0322 -10.4762 -10.4762 1.0536 1.0536 1.0553 1.0553 1.1680 1.1680 3.4275 3.4275 3.4641 3.4641 3.4732 3.4732 3.5241 3.5241 3.5476 3.5476 3.5742 3.5742 3.8695 3.8695 3.8736 3.8736 4.1605 4.1605 4.1639 4.1639 4.3397 4.3397 4.6222 4.6222 4.7220 4.7220 4.7248 4.7248 4.7725 4.7725 5.0045 5.0045 5.0065 5.0065 5.0646 5.0646 5.0665 5.0665 5.9818 5.9818 6.8986 6.8986 6.9042 6.9042 7.1005 7.1005 10.1496 10.1496 10.3309 10.3309 10.3444 10.3444 12.3976 12.3976 12.4300 12.4300 12.4619 12.4619 k = 0.4681 0.5000 0.4681 ( 3946 PWs) bands (ev): -11.0308 -11.0308 -10.4780 -10.4780 1.0554 1.0554 1.0593 1.0593 1.1710 1.1710 3.4040 3.4040 3.4501 3.4501 3.4740 3.4740 3.5123 3.5123 3.5587 3.5587 3.5694 3.5694 3.8737 3.8737 3.8821 3.8821 4.1633 4.1633 4.1706 4.1706 4.3426 4.3426 4.6232 4.6232 4.7219 4.7219 4.7283 4.7283 4.7765 4.7765 5.0039 5.0039 5.0082 5.0082 5.0635 5.0635 5.0680 5.0680 5.9895 5.9895 6.8876 6.8876 6.8999 6.8999 7.0929 7.0929 10.1543 10.1543 10.3282 10.3282 10.3577 10.3577 12.3558 12.3558 12.4301 12.4301 12.4615 12.4615 k = 0.4574 0.5000 0.4574 ( 3946 PWs) bands (ev): -11.0289 -11.0289 -10.4804 -10.4804 1.0579 1.0579 1.0649 1.0649 1.1752 1.1752 3.3755 3.3755 3.4308 3.4308 3.4728 3.4728 3.4972 3.4972 3.5623 3.5623 3.5746 3.5746 3.8793 3.8793 3.8920 3.8920 4.1670 4.1670 4.1798 4.1798 4.3466 4.3466 4.6244 4.6244 4.7215 4.7215 4.7327 4.7327 4.7828 4.7828 5.0031 5.0031 5.0101 5.0101 5.0620 5.0620 5.0707 5.0707 6.0004 6.0004 6.8727 6.8727 6.8936 6.8936 7.0829 7.0829 10.1585 10.1585 10.3265 10.3265 10.3766 10.3766 12.3017 12.3017 12.4292 12.4292 12.4645 12.4645 k = 0.4468 0.5000 0.4468 ( 3950 PWs) bands (ev): -11.0264 -11.0264 -10.4835 -10.4835 1.0612 1.0612 1.0719 1.0719 1.1807 1.1807 3.3433 3.3433 3.4069 3.4069 3.4567 3.4567 3.4923 3.4923 3.5625 3.5625 3.5854 3.5854 3.8858 3.8858 3.9022 3.9022 4.1714 4.1714 4.1909 4.1909 4.3515 4.3515 4.6255 4.6255 4.7205 4.7205 4.7377 4.7377 4.7914 4.7914 5.0020 5.0020 5.0116 5.0116 5.0603 5.0603 5.0755 5.0755 6.0142 6.0142 6.8538 6.8538 6.8846 6.8846 7.0712 7.0712 10.1602 10.1602 10.3277 10.3277 10.4011 10.4011 12.2398 12.2398 12.4268 12.4268 12.4704 12.4704 k = 0.4362 0.5000 0.4362 ( 3946 PWs) bands (ev): -11.0234 -11.0234 -10.4872 -10.4872 1.0652 1.0652 1.0802 1.0802 1.1876 1.1876 3.3081 3.3081 3.3793 3.3793 3.4283 3.4283 3.4969 3.4969 3.5644 3.5644 3.5960 3.5960 3.8928 3.8928 3.9121 3.9121 4.1763 4.1763 4.2033 4.2033 4.3572 4.3572 4.6262 4.6262 4.7189 4.7189 4.7429 4.7429 4.8025 4.8025 5.0003 5.0003 5.0124 5.0124 5.0587 5.0587 5.0828 5.0828 6.0309 6.0309 6.8313 6.8313 6.8726 6.8726 7.0586 7.0586 10.1577 10.1577 10.3334 10.3334 10.4311 10.4311 12.1736 12.1736 12.4230 12.4230 12.4789 12.4789 k = 0.4255 0.5000 0.4255 ( 3954 PWs) bands (ev): -11.0198 -11.0198 -10.4916 -10.4916 1.0698 1.0698 1.0897 1.0897 1.1958 1.1958 3.2704 3.2704 3.3488 3.3488 3.3953 3.3953 3.5042 3.5042 3.5677 3.5677 3.6059 3.6059 3.9001 3.9001 3.9213 3.9213 4.1813 4.1813 4.2166 4.2166 4.3634 4.3634 4.6264 4.6264 4.7167 4.7167 4.7476 4.7476 4.8157 4.8157 4.9979 4.9979 5.0123 5.0123 5.0575 5.0575 5.0929 5.0929 6.0505 6.0505 6.8055 6.8055 6.8569 6.8569 7.0460 7.0460 10.1502 10.1502 10.3447 10.3447 10.4660 10.4660 12.1059 12.1059 12.4181 12.4181 12.4896 12.4896 k = 0.4149 0.5000 0.4149 ( 3950 PWs) bands (ev): -11.0158 -11.0158 -10.4966 -10.4966 1.0751 1.0751 1.1003 1.1003 1.2056 1.2056 3.2305 3.2305 3.3160 3.3160 3.3596 3.3596 3.5132 3.5132 3.5723 3.5723 3.6154 3.6154 3.9077 3.9077 3.9298 3.9298 4.1865 4.1865 4.2303 4.2303 4.3702 4.3702 4.6257 4.6257 4.7140 4.7140 4.7516 4.7516 4.8306 4.8306 4.9947 4.9947 5.0118 5.0118 5.0570 5.0570 5.1060 5.1060 6.0726 6.0726 6.7768 6.7768 6.8371 6.8371 7.0344 7.0344 10.1381 10.1381 10.3613 10.3613 10.5049 10.5049 12.0390 12.0390 12.4121 12.4121 12.5026 12.5026 k = 0.4043 0.5000 0.4043 ( 3962 PWs) bands (ev): -11.0112 -11.0112 -10.5022 -10.5022 1.0811 1.0811 1.1118 1.1118 1.2170 1.2170 3.1889 3.1889 3.2815 3.2815 3.3222 3.3222 3.5233 3.5233 3.5777 3.5777 3.6245 3.6245 3.9152 3.9152 3.9375 3.9375 4.1917 4.1917 4.2440 4.2440 4.3773 4.3773 4.6240 4.6240 4.7108 4.7108 4.7546 4.7546 4.8464 4.8464 4.9906 4.9906 5.0110 5.0110 5.0579 5.0579 5.1217 5.1217 6.0971 6.0971 6.7456 6.7456 6.8131 6.8131 7.0240 7.0240 10.1225 10.1225 10.3826 10.3826 10.5465 10.5465 11.9749 11.9749 12.4053 12.4053 12.5175 12.5175 k = 0.3936 0.5000 0.3936 ( 3962 PWs) bands (ev): -11.0062 -11.0062 -10.5083 -10.5083 1.0876 1.0876 1.1239 1.1239 1.2301 1.2301 3.1458 3.1458 3.2458 3.2458 3.2837 3.2837 3.5344 3.5344 3.5840 3.5840 3.6333 3.6333 3.9227 3.9227 3.9447 3.9447 4.1967 4.1967 4.2575 4.2575 4.3847 4.3847 4.6210 4.6210 4.7073 4.7073 4.7562 4.7562 4.8620 4.8620 4.9856 4.9856 5.0101 5.0101 5.0609 5.0609 5.1398 5.1398 6.1237 6.1237 6.7122 6.7122 6.7852 6.7852 7.0154 7.0154 10.1047 10.1047 10.4078 10.4078 10.5890 10.5890 11.9158 11.9158 12.3978 12.3978 12.5345 12.5345 k = 0.3830 0.5000 0.3830 ( 3974 PWs) bands (ev): -11.0008 -11.0008 -10.5150 -10.5150 1.0948 1.0948 1.1365 1.1365 1.2450 1.2450 3.1016 3.1016 3.2093 3.2093 3.2444 3.2444 3.5464 3.5464 3.5909 3.5909 3.6420 3.6420 3.9298 3.9298 3.9515 3.9515 4.2016 4.2016 4.2703 4.2703 4.3923 4.3923 4.6166 4.6166 4.7032 4.7032 4.7565 4.7565 4.8764 4.8764 4.9800 4.9800 5.0092 5.0092 5.0669 5.0669 5.1603 5.1603 6.1519 6.1519 6.6772 6.6772 6.7538 6.7538 7.0084 7.0084 10.0854 10.0854 10.4365 10.4365 10.6303 10.6303 11.8639 11.8639 12.3898 12.3898 12.5536 12.5536 k = 0.3723 0.5000 0.3723 ( 3974 PWs) bands (ev): -10.9949 -10.9949 -10.5221 -10.5221 1.1025 1.1025 1.1494 1.1494 1.2617 1.2617 3.0567 3.0567 3.1722 3.1722 3.2046 3.2046 3.5590 3.5590 3.5986 3.5986 3.6508 3.6508 3.9366 3.9366 3.9582 3.9582 4.2063 4.2063 4.2827 4.2827 4.4001 4.4001 4.6107 4.6107 4.6984 4.6984 4.7555 4.7555 4.8885 4.8885 4.9739 4.9739 5.0081 5.0081 5.0765 5.0765 5.1828 5.1828 6.1812 6.1812 6.6411 6.6411 6.7198 6.7198 7.0028 7.0028 10.0655 10.0655 10.4682 10.4682 10.6677 10.6677 11.8220 11.8220 12.3812 12.3812 12.5749 12.5749 k = 0.3617 0.5000 0.3617 ( 3966 PWs) bands (ev): -10.9886 -10.9886 -10.5298 -10.5298 1.1108 1.1108 1.1626 1.1626 1.2803 1.2803 3.0112 3.0112 3.1349 3.1349 3.1645 3.1645 3.5720 3.5720 3.6070 3.6070 3.6598 3.6598 3.9427 3.9427 3.9651 3.9651 4.2107 4.2107 4.2944 4.2944 4.4082 4.4082 4.6035 4.6035 4.6927 4.6927 4.7535 4.7535 4.8976 4.8976 4.9675 4.9675 5.0069 5.0069 5.0904 5.0904 5.2072 5.2072 6.2107 6.2107 6.6047 6.6047 6.6840 6.6840 6.9986 6.9986 10.0454 10.0454 10.5026 10.5026 10.6984 10.6984 11.7928 11.7928 12.3722 12.3722 12.5985 12.5985 k = 0.3511 0.5000 0.3511 ( 3962 PWs) bands (ev): -10.9819 -10.9819 -10.5378 -10.5378 1.1195 1.1195 1.1759 1.1759 1.3008 1.3008 2.9655 2.9655 3.0974 3.0974 3.1244 3.1244 3.5851 3.5851 3.6162 3.6162 3.6690 3.6690 3.9480 3.9480 3.9724 3.9724 4.2150 4.2150 4.3054 4.3054 4.4164 4.4164 4.5949 4.5949 4.6855 4.6855 4.7511 4.7511 4.9035 4.9035 4.9607 4.9607 5.0055 5.0055 5.1080 5.1080 5.2333 5.2333 6.2389 6.2389 6.5691 6.5691 6.6474 6.6474 6.9956 6.9956 10.0255 10.0255 10.5395 10.5395 10.7197 10.7197 11.7792 11.7792 12.3629 12.3629 12.6245 12.6245 k = 0.3404 0.5000 0.3404 ( 3970 PWs) bands (ev): -10.9749 -10.9749 -10.5463 -10.5463 1.1287 1.1287 1.1892 1.1892 1.3228 1.3228 2.9197 2.9197 3.0600 3.0600 3.0844 3.0844 3.5978 3.5978 3.6265 3.6265 3.6785 3.6785 3.9524 3.9524 3.9801 3.9801 4.2189 4.2189 4.3159 4.3159 4.4247 4.4247 4.5849 4.5849 4.6764 4.6764 4.7485 4.7485 4.9066 4.9066 4.9538 4.9538 5.0036 5.0036 5.1285 5.1285 5.2609 5.2609 6.2634 6.2634 6.5361 6.5361 6.6110 6.6110 6.9935 6.9935 10.0061 10.0061 10.5781 10.5781 10.7295 10.7295 11.7833 11.7833 12.3533 12.3533 12.6530 12.6530 k = 0.3298 0.5000 0.3298 ( 3966 PWs) bands (ev): -10.9676 -10.9676 -10.5551 -10.5551 1.1384 1.1384 1.2025 1.2025 1.3466 1.3466 2.8742 2.8742 3.0228 3.0228 3.0447 3.0447 3.6096 3.6096 3.6382 3.6382 3.6884 3.6884 3.9560 3.9560 3.9882 3.9882 4.2227 4.2227 4.3259 4.3259 4.4332 4.4332 4.5737 4.5737 4.6654 4.6654 4.7464 4.7464 4.9074 4.9074 4.9469 4.9469 5.0014 5.0014 5.1508 5.1508 5.2902 5.2902 6.2798 6.2798 6.5087 6.5087 6.5769 6.5769 6.9923 6.9923 9.9873 9.9873 10.6172 10.6172 10.7283 10.7283 11.8060 11.8060 12.3437 12.3437 12.6841 12.6841 k = 0.3191 0.5000 0.3191 ( 3970 PWs) bands (ev): -10.9600 -10.9600 -10.5642 -10.5642 1.1483 1.1483 1.2158 1.2158 1.3718 1.3718 2.8289 2.8289 2.9859 2.9859 3.0054 3.0054 3.6204 3.6204 3.6514 3.6514 3.6987 3.6987 3.9589 3.9589 3.9967 3.9967 4.2263 4.2263 4.3351 4.3351 4.4418 4.4418 4.5614 4.5614 4.6526 4.6526 4.7448 4.7448 4.9064 4.9064 4.9402 4.9402 4.9987 4.9987 5.1738 5.1738 5.3208 5.3208 6.2827 6.2827 6.4885 6.4885 6.5494 6.5494 6.9919 6.9919 9.9692 9.9692 10.6497 10.6497 10.7234 10.7234 11.8467 11.8467 12.3341 12.3341 12.7179 12.7179 k = 0.3085 0.5000 0.3085 ( 3966 PWs) bands (ev): -10.9522 -10.9522 -10.5736 -10.5736 1.1587 1.1587 1.2292 1.2292 1.3982 1.3982 2.7841 2.7841 2.9495 2.9495 2.9667 2.9667 3.6301 3.6301 3.6659 3.6659 3.7094 3.7094 3.9611 3.9611 4.0054 4.0054 4.2297 4.2297 4.3439 4.3439 4.4504 4.4504 4.5480 4.5480 4.6384 4.6384 4.7439 4.7439 4.9037 4.9037 4.9342 4.9342 4.9955 4.9955 5.1965 5.1965 5.3527 5.3527 6.2687 6.2687 6.4687 6.4687 6.5391 6.5391 6.9923 6.9923 9.9518 9.9518 10.6520 10.6520 10.7401 10.7401 11.9036 11.9036 12.3246 12.3246 12.7545 12.7545 k = 0.2979 0.5000 0.2979 ( 3958 PWs) bands (ev): -10.9441 -10.9441 -10.5831 -10.5831 1.1694 1.1694 1.2426 1.2426 1.4258 1.4258 2.7401 2.7401 2.9136 2.9136 2.9287 2.9287 3.6389 3.6389 3.6812 3.6812 3.7205 3.7205 3.9628 3.9628 4.0141 4.0141 4.2331 4.2331 4.3521 4.3521 4.4588 4.4588 4.5339 4.5339 4.6235 4.6235 4.7435 4.7435 4.8993 4.8993 4.9293 4.9293 4.9918 4.9918 5.2181 5.2181 5.3858 5.3858 6.2405 6.2405 6.4424 6.4424 6.5506 6.5506 6.9935 6.9935 9.9352 9.9352 10.6234 10.6234 10.7814 10.7814 11.9743 11.9743 12.3154 12.3154 12.7941 12.7941 k = 0.2872 0.5000 0.2872 ( 3964 PWs) bands (ev): -10.9358 -10.9358 -10.5929 -10.5929 1.1804 1.1804 1.2560 1.2560 1.4543 1.4543 2.6967 2.6967 2.8781 2.8781 2.8916 2.8916 3.6471 3.6471 3.6971 3.6971 3.7319 3.7319 3.9640 3.9640 4.0228 4.0228 4.2363 4.2363 4.3594 4.3594 4.4668 4.4668 4.5191 4.5191 4.6088 4.6088 4.7435 4.7435 4.8933 4.8933 4.9255 4.9255 4.9875 4.9875 5.2380 5.2380 5.4197 5.4197 6.2035 6.2035 6.4129 6.4129 6.5753 6.5753 6.9955 6.9955 9.9194 9.9194 10.5824 10.5824 10.8309 10.8309 12.0562 12.0562 12.3066 12.3066 12.8366 12.8366 k = 0.2766 0.5000 0.2766 ( 3952 PWs) bands (ev): -10.9274 -10.9274 -10.6028 -10.6028 1.1916 1.1916 1.2694 1.2694 1.4835 1.4835 2.6543 2.6543 2.8433 2.8433 2.8555 2.8555 3.6549 3.6549 3.7134 3.7134 3.7437 3.7437 3.9646 3.9646 4.0313 4.0313 4.2395 4.2395 4.3653 4.3653 4.4738 4.4738 4.5045 4.5045 4.5956 4.5956 4.7438 4.7438 4.8860 4.8860 4.9230 4.9230 4.9827 4.9827 5.2558 5.2558 5.4544 5.4544 6.1617 6.1617 6.3833 6.3833 6.6066 6.6066 6.9983 6.9983 9.9042 9.9042 10.5352 10.5352 10.8844 10.8844 12.1474 12.1474 12.2984 12.2984 12.8821 12.8821 k = 0.2660 0.5000 0.2660 ( 3952 PWs) bands (ev): -10.9189 -10.9189 -10.6128 -10.6128 1.2030 1.2030 1.2827 1.2827 1.5134 1.5134 2.6128 2.6128 2.8090 2.8090 2.8205 2.8205 3.6622 3.6622 3.7298 3.7298 3.7557 3.7557 3.9648 3.9648 4.0394 4.0394 4.2426 4.2426 4.3691 4.3691 4.4790 4.4790 4.4909 4.4909 4.5847 4.5847 4.7443 4.7443 4.8779 4.8779 4.9214 4.9214 4.9773 4.9773 5.2712 5.2712 5.4894 5.4894 6.1173 6.1173 6.3550 6.3550 6.6410 6.6410 7.0018 7.0018 9.8897 9.8897 10.4844 10.4844 10.9408 10.9408 12.2445 12.2445 12.2924 12.2924 12.9307 12.9307 k = 0.2553 0.5000 0.2553 ( 3946 PWs) bands (ev): -10.9103 -10.9103 -10.6228 -10.6228 1.2145 1.2145 1.2961 1.2961 1.5437 1.5437 2.5723 2.5723 2.7753 2.7753 2.7868 2.7868 3.6692 3.6692 3.7461 3.7461 3.7679 3.7679 3.9645 3.9645 4.0471 4.0471 4.2455 4.2455 4.3697 4.3697 4.4786 4.4786 4.4828 4.4828 4.5775 4.5775 4.7450 4.7450 4.8692 4.8692 4.9206 4.9206 4.9713 4.9713 5.2840 5.2840 5.5243 5.5243 6.0717 6.0717 6.3283 6.3283 6.6768 6.6768 7.0062 7.0062 9.8758 9.8758 10.4318 10.4318 10.9995 10.9995 12.2805 12.2805 12.3545 12.3545 12.9823 12.9823 k = 0.2447 0.5000 0.2447 ( 3948 PWs) bands (ev): -10.9016 -10.9016 -10.6328 -10.6328 1.2263 1.2263 1.3093 1.3093 1.5741 1.5741 2.5330 2.5330 2.7423 2.7423 2.7544 2.7544 3.6759 3.6759 3.7624 3.7624 3.7801 3.7801 3.9635 3.9635 4.0542 4.0542 4.2480 4.2480 4.3660 4.3660 4.4714 4.4714 4.4825 4.4825 4.5748 4.5748 4.7457 4.7457 4.8601 4.8601 4.9206 4.9206 4.9648 4.9648 5.2940 5.2940 5.5587 5.5587 6.0259 6.0259 6.3035 6.3035 6.7133 6.7133 7.0113 7.0113 9.8625 9.8625 10.3783 10.3783 11.0604 11.0604 12.2751 12.2751 12.4640 12.4640 13.0370 13.0370 k = 0.2340 0.5000 0.2340 ( 3948 PWs) bands (ev): -10.8930 -10.8930 -10.6428 -10.6428 1.2381 1.2381 1.3224 1.3224 1.6047 1.6047 2.4947 2.4947 2.7101 2.7101 2.7233 2.7233 3.6821 3.6821 3.7784 3.7784 3.7923 3.7923 3.9620 3.9620 4.0605 4.0605 4.2499 4.2499 4.3579 4.3579 4.4673 4.4673 4.4814 4.4814 4.5764 4.5764 4.7464 4.7464 4.8509 4.8509 4.9213 4.9213 4.9578 4.9578 5.3013 5.3013 5.5920 5.5920 5.9808 5.9808 6.2808 6.2808 6.7496 6.7496 7.0173 7.0173 9.8497 9.8497 10.3249 10.3249 11.1233 11.1233 12.2697 12.2697 12.5789 12.5789 13.0947 13.0947 k = 0.2234 0.5000 0.2234 ( 3952 PWs) bands (ev): -10.8844 -10.8844 -10.6527 -10.6527 1.2500 1.2500 1.3353 1.3353 1.6351 1.6351 2.4577 2.4577 2.6789 2.6789 2.6936 2.6936 3.6880 3.6880 3.7941 3.7941 3.8044 3.8044 3.9598 3.9598 4.0660 4.0660 4.2507 4.2507 4.3470 4.3470 4.4641 4.4641 4.4822 4.4822 4.5811 4.5811 4.7470 4.7470 4.8416 4.8416 4.9228 4.9228 4.9504 4.9504 5.3058 5.3058 5.6234 5.6234 5.9372 5.9372 6.2600 6.2600 6.7855 6.7855 7.0240 7.0240 9.8373 9.8373 10.2721 10.2721 11.1881 11.1881 12.2652 12.2652 12.6977 12.6977 13.1554 13.1554 k = 0.2128 0.5000 0.2128 ( 3952 PWs) bands (ev): -10.8759 -10.8759 -10.6625 -10.6625 1.2620 1.2620 1.3480 1.3480 1.6652 1.6652 2.4218 2.4218 2.6489 2.6489 2.6650 2.6650 3.6936 3.6936 3.8093 3.8093 3.8163 3.8163 3.9568 3.9568 4.0705 4.0705 4.2496 4.2496 4.3358 4.3358 4.4596 4.4596 4.4873 4.4873 4.5879 4.5879 4.7475 4.7475 4.8324 4.8324 4.9250 4.9250 4.9426 4.9426 5.3076 5.3076 5.6514 5.6514 5.8969 5.8969 6.2411 6.2411 6.8206 6.8206 7.0316 7.0316 9.8254 9.8254 10.2205 10.2205 11.2546 11.2546 12.2617 12.2617 12.8199 12.8199 13.2189 13.2189 k = 0.2021 0.5000 0.2021 ( 3952 PWs) bands (ev): -10.8676 -10.8676 -10.6720 -10.6720 1.2740 1.2740 1.3605 1.3605 1.6948 1.6948 2.3872 2.3872 2.6201 2.6201 2.6378 2.6378 3.6987 3.6987 3.8239 3.8239 3.8279 3.8279 3.9529 3.9529 4.0741 4.0741 4.2461 4.2461 4.3263 4.3263 4.4547 4.4547 4.4957 4.4957 4.5958 4.5958 4.7479 4.7479 4.8233 4.8233 4.9277 4.9277 4.9347 4.9347 5.3068 5.3068 5.6728 5.6728 5.8627 5.8627 6.2241 6.2241 6.8548 6.8548 7.0399 7.0399 9.8139 9.8139 10.1705 10.1705 11.3226 11.3226 12.2594 12.2594 12.9450 12.9450 13.2851 13.2851 k = 0.1915 0.5000 0.1915 ( 3950 PWs) bands (ev): -10.8593 -10.8593 -10.6814 -10.6814 1.2861 1.2861 1.3726 1.3726 1.7237 1.7237 2.3539 2.3539 2.5926 2.5926 2.6118 2.6118 3.7036 3.7036 3.8370 3.8370 3.8398 3.8398 3.9481 3.9481 4.0768 4.0768 4.2399 4.2399 4.3199 4.3199 4.4504 4.4504 4.5063 4.5063 4.6042 4.6042 4.7480 4.7480 4.8144 4.8144 4.9253 4.9253 4.9325 4.9325 5.3035 5.3035 5.6817 5.6817 5.8408 5.8408 6.2088 6.2088 6.8879 6.8879 7.0489 7.0489 9.8029 9.8029 10.1222 10.1222 11.3919 11.3919 12.2583 12.2583 13.0727 13.0727 13.3539 13.3539 k = 0.1809 0.5000 0.1809 ( 3950 PWs) bands (ev): -10.8513 -10.8513 -10.6905 -10.6905 1.2981 1.2981 1.3844 1.3844 1.7519 1.7519 2.3218 2.3218 2.5666 2.5666 2.5871 2.5871 3.7079 3.7079 3.8477 3.8477 3.8525 3.8525 3.9423 3.9423 4.0786 4.0786 4.2318 4.2318 4.3166 4.3166 4.4474 4.4474 4.5184 4.5184 4.6126 4.6126 4.7478 4.7478 4.8059 4.8059 4.9171 4.9171 4.9366 4.9366 5.2980 5.2980 5.6721 5.6721 5.8369 5.8369 6.1950 6.1950 6.9197 6.9197 7.0586 7.0586 9.7922 9.7922 10.0761 10.0761 11.4623 11.4623 12.2586 12.2586 13.2025 13.2025 13.4250 13.4250 k = 0.1702 0.5000 0.1702 ( 3950 PWs) bands (ev): -10.8435 -10.8435 -10.6993 -10.6993 1.3102 1.3102 1.3957 1.3957 1.7790 1.7790 2.2911 2.2911 2.5421 2.5421 2.5637 2.5637 3.7118 3.7118 3.8565 3.8565 3.8647 3.8647 3.9359 3.9359 4.0800 4.0800 4.2229 4.2229 4.3159 4.3159 4.4459 4.4459 4.5316 4.5316 4.6210 4.6210 4.7471 4.7471 4.7979 4.7979 4.9086 4.9086 4.9418 4.9418 5.2904 5.2904 5.6466 5.6466 5.8485 5.8485 6.1826 6.1826 6.9500 6.9500 7.0688 7.0688 9.7818 9.7818 10.0322 10.0322 11.5337 11.5337 12.2602 12.2602 13.3343 13.3343 13.4983 13.4983 k = 0.1596 0.5000 0.1596 ( 3964 PWs) bands (ev): -10.8360 -10.8360 -10.7077 -10.7077 1.3221 1.3221 1.4065 1.4065 1.8049 1.8049 2.2616 2.2616 2.5191 2.5191 2.5416 2.5416 3.7154 3.7154 3.8631 3.8631 3.8754 3.8754 3.9296 3.9296 4.0812 4.0812 4.2141 4.2141 4.3172 4.3172 4.4459 4.4459 4.5455 4.5455 4.6290 4.6290 4.7458 4.7458 4.7906 4.7906 4.9003 4.9003 4.9475 4.9475 5.2810 5.2810 5.6127 5.6127 5.8678 5.8678 6.1713 6.1713 6.9789 6.9789 7.0796 7.0796 9.7719 9.7719 9.9908 9.9908 11.6056 11.6056 12.2633 12.2633 13.4677 13.4677 13.5736 13.5736 k = 0.1489 0.5000 0.1489 ( 3964 PWs) bands (ev): -10.8287 -10.8287 -10.7158 -10.7158 1.3341 1.3341 1.4168 1.4168 1.8295 1.8295 2.2335 2.2335 2.4979 2.4979 2.5208 2.5208 3.7185 3.7185 3.8661 3.8661 3.8848 3.8848 3.9254 3.9254 4.0827 4.0827 4.2059 4.2059 4.3202 4.3202 4.4473 4.4473 4.5598 4.5598 4.6369 4.6369 4.7437 4.7437 4.7841 4.7841 4.8925 4.8925 4.9537 4.9537 5.2701 5.2701 5.5753 5.5753 5.8901 5.8901 6.1611 6.1611 7.0062 7.0062 7.0908 7.0908 9.7624 9.7624 9.9519 9.9519 11.6779 11.6779 12.2677 12.2677 13.6022 13.6022 13.6508 13.6508 k = 0.1383 0.5000 0.1383 ( 3958 PWs) bands (ev): -10.8219 -10.8219 -10.7235 -10.7235 1.3459 1.3459 1.4264 1.4264 1.8526 1.8526 2.2067 2.2067 2.4784 2.4784 2.5014 2.5014 3.7213 3.7213 3.8637 3.8637 3.8927 3.8927 3.9249 3.9249 4.0850 4.0850 4.1983 4.1983 4.3248 4.3248 4.4498 4.4498 4.5740 4.5740 4.6446 4.6446 4.7406 4.7406 4.7786 4.7786 4.8855 4.8855 4.9604 4.9604 5.2580 5.2580 5.5366 5.5366 5.9131 5.9131 6.1517 6.1517 7.0318 7.0318 7.1022 7.1022 9.7534 9.7534 9.9157 9.9157 11.7501 11.7501 12.2735 12.2735 13.7244 13.7244 13.7427 13.7427 k = 0.1277 0.5000 0.1277 ( 3970 PWs) bands (ev): -10.8153 -10.8153 -10.7307 -10.7307 1.3575 1.3575 1.4353 1.4353 1.8741 1.8741 2.1814 2.1814 2.4607 2.4607 2.4833 2.4833 3.7236 3.7236 3.8560 3.8560 3.8995 3.8995 3.9277 3.9277 4.0882 4.0882 4.1912 4.1912 4.3310 4.3310 4.4530 4.4530 4.5877 4.5877 4.6523 4.6523 4.7364 4.7364 4.7740 4.7740 4.8799 4.8799 4.9672 4.9672 5.2448 5.2448 5.4974 5.4974 5.9356 5.9356 6.1431 6.1431 7.0558 7.0558 7.1137 7.1137 9.7448 9.7448 9.8821 9.8821 11.8217 11.8217 12.2806 12.2806 13.8055 13.8055 13.8775 13.8775 k = 0.1170 0.5000 0.1170 ( 3970 PWs) bands (ev): -10.8092 -10.8092 -10.7375 -10.7375 1.3691 1.3691 1.4435 1.4435 1.8938 1.8938 2.1575 2.1575 2.4447 2.4447 2.4666 2.4666 3.7256 3.7256 3.8447 3.8447 3.9055 3.9055 3.9322 3.9322 4.0925 4.0925 4.1846 4.1846 4.3387 4.3387 4.4567 4.4567 4.6004 4.6004 4.6601 4.6601 4.7315 4.7315 4.7702 4.7702 4.8761 4.8761 4.9742 4.9742 5.2309 5.2309 5.4585 5.4585 5.9571 5.9571 6.1352 6.1352 7.0780 7.0780 7.1252 7.1252 9.7367 9.7367 9.8513 9.8513 11.8924 11.8924 12.2889 12.2889 13.8846 13.8846 14.0152 14.0152 k = 0.1064 0.5000 0.1064 ( 3966 PWs) bands (ev): -10.8035 -10.8035 -10.7438 -10.7438 1.3804 1.3804 1.4509 1.4509 1.9118 1.9118 2.1351 2.1351 2.4307 2.4307 2.4514 2.4514 3.7274 3.7274 3.8317 3.8317 3.9109 3.9109 3.9369 3.9369 4.0978 4.0978 4.1786 4.1786 4.3477 4.3477 4.4606 4.4606 4.6114 4.6114 4.6682 4.6682 4.7262 4.7262 4.7666 4.7666 4.8749 4.8749 4.9812 4.9812 5.2165 5.2165 5.4200 5.4200 5.9773 5.9773 6.1279 6.1279 7.0984 7.0984 7.1366 7.1366 9.7291 9.7291 9.8232 9.8232 11.9614 11.9614 12.2983 12.2983 13.9633 13.9633 14.1535 14.1535 k = 0.0957 0.5000 0.0957 ( 3974 PWs) bands (ev): -10.7983 -10.7983 -10.7496 -10.7496 1.3914 1.3914 1.4573 1.4573 1.9278 1.9278 2.1143 2.1143 2.4183 2.4183 2.4375 2.4375 3.7288 3.7288 3.8181 3.8181 3.9157 3.9157 3.9409 3.9409 4.1040 4.1040 4.1731 4.1731 4.3579 4.3579 4.4643 4.4643 4.6206 4.6206 4.6762 4.6762 4.7207 4.7207 4.7628 4.7628 4.8769 4.8769 4.9880 4.9880 5.2020 5.2020 5.3820 5.3820 5.9960 5.9960 6.1212 6.1212 7.1170 7.1170 7.1475 7.1475 9.7221 9.7221 9.7979 9.7979 12.0282 12.0282 12.3084 12.3084 14.0408 14.0408 14.2918 14.2918 k = 0.0851 0.5000 0.0851 ( 3970 PWs) bands (ev): -10.7935 -10.7935 -10.7548 -10.7548 1.4021 1.4021 1.4628 1.4628 1.9420 1.9420 2.0951 2.0951 2.4078 2.4078 2.4251 2.4251 3.7300 3.7300 3.8047 3.8047 3.9200 3.9200 3.9442 3.9442 4.1108 4.1108 4.1681 4.1681 4.3691 4.3691 4.4677 4.4677 4.6280 4.6280 4.6832 4.6832 4.7160 4.7160 4.7587 4.7587 4.8827 4.8827 4.9947 4.9947 5.1876 5.1876 5.3448 5.3448 6.0131 6.0131 6.1151 6.1151 7.1337 7.1337 7.1579 7.1579 9.7157 9.7157 9.7753 9.7753 12.0919 12.0919 12.3191 12.3191 14.1163 14.1163 14.4297 14.4297 k = 0.0745 0.5000 0.0745 ( 3974 PWs) bands (ev): -10.7893 -10.7893 -10.7595 -10.7595 1.4125 1.4125 1.4672 1.4672 1.9544 1.9544 2.0777 2.0777 2.3989 2.3989 2.4140 2.4140 3.7311 3.7311 3.7920 3.7920 3.9238 3.9238 3.9466 3.9466 4.1177 4.1177 4.1637 4.1637 4.3809 4.3809 4.4704 4.4704 4.6339 4.6339 4.6879 4.6879 4.7130 4.7130 4.7542 4.7542 4.8923 4.8923 5.0009 5.0009 5.1737 5.1737 5.3084 5.3084 6.0283 6.0283 6.1096 6.1096 7.1486 7.1486 7.1676 7.1676 9.7099 9.7099 9.7555 9.7555 12.1517 12.1517 12.3301 12.3301 14.1889 14.1889 14.5665 14.5665 k = 0.0638 0.5000 0.0638 ( 3964 PWs) bands (ev): -10.7856 -10.7856 -10.7636 -10.7636 1.4223 1.4223 1.4706 1.4706 1.9651 1.9651 2.0620 2.0620 2.3917 2.3917 2.4044 2.4044 3.7320 3.7320 3.7804 3.7804 3.9273 3.9273 3.9481 3.9481 4.1247 4.1247 4.1600 4.1600 4.3930 4.3930 4.4723 4.4723 4.6387 4.6387 4.6885 4.6885 4.7130 4.7130 4.7496 4.7496 4.9057 4.9057 5.0066 5.0066 5.1606 5.1606 5.2729 5.2729 6.0417 6.0417 6.1046 6.1046 7.1615 7.1615 7.1763 7.1763 9.7049 9.7049 9.7384 9.7384 12.2067 12.2067 12.3408 12.3408 14.2573 14.2573 14.7006 14.7006 k = 0.0532 0.5000 0.0532 ( 3972 PWs) bands (ev): -10.7824 -10.7824 -10.7670 -10.7670 1.4316 1.4316 1.4728 1.4728 1.9741 1.9741 2.0482 2.0482 2.3859 2.3859 2.3962 2.3962 3.7328 3.7328 3.7700 3.7700 3.9303 3.9303 3.9486 3.9486 4.1311 4.1311 4.1567 4.1567 4.4052 4.4052 4.4731 4.4731 4.6427 4.6427 4.6857 4.6857 4.7154 4.7154 4.7450 4.7450 4.9223 4.9223 5.0117 5.0117 5.1486 5.1486 5.2387 5.2387 6.0532 6.0532 6.1002 6.1002 7.1726 7.1726 7.1839 7.1839 9.7005 9.7005 9.7240 9.7240 12.2557 12.2557 12.3510 12.3510 14.3201 14.3201 14.6498 14.6498 k = 0.0426 0.5000 0.0426 ( 3972 PWs) bands (ev): -10.7798 -10.7798 -10.7699 -10.7699 1.4402 1.4402 1.4738 1.4738 1.9818 1.9818 2.0362 2.0362 2.3815 2.3815 2.3894 2.3894 3.7337 3.7337 3.7611 3.7611 3.9332 3.9332 3.9485 3.9485 4.1369 4.1369 4.1542 4.1542 4.4171 4.4171 4.4727 4.4727 4.6463 4.6463 4.6812 4.6812 4.7185 4.7185 4.7407 4.7407 4.9415 4.9415 5.0160 5.0160 5.1380 5.1380 5.2059 5.2059 6.0628 6.0628 6.0964 6.0964 7.1818 7.1818 7.1902 7.1902 9.6969 9.6969 9.7122 9.7122 12.2978 12.2978 12.3602 12.3602 14.3754 14.3754 14.5916 14.5916 k = 0.0319 0.5000 0.0319 ( 3964 PWs) bands (ev): -10.7777 -10.7777 -10.7721 -10.7721 1.4481 1.4481 1.4737 1.4737 1.9883 1.9883 2.0261 2.0261 2.3784 2.3784 2.3841 2.3841 3.7347 3.7347 3.7536 3.7536 3.9360 3.9360 3.9478 3.9478 4.1417 4.1417 4.1523 4.1523 4.4284 4.4284 4.4709 4.4709 4.6499 4.6499 4.6762 4.6762 4.7214 4.7214 4.7370 4.7370 4.9624 4.9624 5.0195 5.0195 5.1292 5.1292 5.1754 5.1754 6.0707 6.0707 6.0932 6.0932 7.1892 7.1892 7.1952 7.1952 9.6941 9.6941 9.7031 9.7031 12.3318 12.3318 12.3679 12.3679 14.4215 14.4215 14.5456 14.5456 k = 0.0213 0.5000 0.0213 ( 3964 PWs) bands (ev): -10.7762 -10.7762 -10.7737 -10.7737 1.4550 1.4550 1.4723 1.4723 1.9940 1.9940 2.0176 2.0176 2.3765 2.3765 2.3801 2.3801 3.7359 3.7359 3.7477 3.7477 3.9385 3.9385 3.9466 3.9466 4.1453 4.1453 4.1509 4.1509 4.4388 4.4388 4.4676 4.4676 4.6535 4.6535 4.6711 4.6711 4.7240 4.7240 4.7337 4.7337 4.9834 4.9834 5.0214 5.0214 5.1226 5.1226 5.1483 5.1483 6.0768 6.0768 6.0903 6.0903 7.1946 7.1946 7.1985 7.1985 9.6921 9.6921 9.6966 9.6966 12.3569 12.3569 12.3737 12.3737 14.4562 14.4562 14.5123 14.5123 k = 0.0106 0.5000 0.0106 ( 3964 PWs) bands (ev): -10.7753 -10.7753 -10.7747 -10.7747 1.4610 1.4610 1.4697 1.4697 1.9993 1.9993 2.0106 2.0106 2.3756 2.3756 2.3774 2.3774 3.7375 3.7375 3.7432 3.7432 3.9409 3.9409 3.9450 3.9450 4.1477 4.1477 4.1499 4.1499 4.4481 4.4481 4.4627 4.4627 4.6574 4.6574 4.6662 4.6662 4.7263 4.7263 4.7310 4.7310 5.0022 5.0022 5.0208 5.0208 5.1185 5.1185 5.1277 5.1277 6.0814 6.0814 6.0877 6.0877 7.1983 7.1983 7.2002 7.2002 9.6909 9.6909 9.6926 9.6926 12.3724 12.3724 12.3773 12.3773 14.4780 14.4780 14.4921 14.4921 k = 0.0000 0.5000-0.0000 ( 3980 PWs) bands (ev): -10.7750 -10.7750 -10.7750 -10.7750 1.4658 1.4658 1.4658 1.4658 2.0046 2.0046 2.0046 2.0046 2.3759 2.3759 2.3759 2.3759 3.7398 3.7398 3.7398 3.7398 3.9430 3.9430 3.9430 3.9430 4.1490 4.1490 4.1490 4.1490 4.4561 4.4561 4.4561 4.4561 4.6615 4.6615 4.6615 4.6615 4.7285 4.7285 4.7285 4.7285 5.0152 5.0152 5.0152 5.0152 5.1183 5.1183 5.1183 5.1183 6.0848 6.0848 6.0848 6.0848 7.2001 7.2001 7.2001 7.2001 9.6909 9.6909 9.6909 9.6909 12.3780 12.3780 12.3780 12.3780 14.4853 14.4853 14.4853 14.4853 k = 0.5000 0.5000-0.0000 ( 3932 PWs) bands (ev): -10.7692 -10.7692 -10.7692 -10.7692 1.2911 1.2911 1.2911 1.2911 2.0276 2.0276 2.0276 2.0276 2.6595 2.6595 2.6595 2.6595 3.8581 3.8581 3.8581 3.8581 3.9193 3.9193 3.9193 3.9193 4.2212 4.2212 4.2212 4.2212 4.4023 4.4023 4.4023 4.4023 4.4325 4.4325 4.4325 4.4325 4.6999 4.6999 4.6999 4.6999 4.8155 4.8155 4.8155 4.8155 5.7054 5.7054 5.7054 5.7054 6.0734 6.0734 6.0734 6.0734 6.8665 6.8665 6.8665 6.8665 9.7411 9.7411 9.7411 9.7411 11.3530 11.3530 11.3530 11.3530 14.3841 14.3841 14.3841 14.3841 k = 0.5000 0.5000 0.0152 ( 3952 PWs) bands (ev): -10.7824 -10.7824 -10.7559 -10.7559 1.2880 1.2880 1.2928 1.2928 1.9814 1.9814 2.0742 2.0742 2.6573 2.6573 2.6647 2.6647 3.8532 3.8532 3.8573 3.8573 3.9185 3.9185 3.9234 3.9234 4.1967 4.1967 4.2447 4.2447 4.4000 4.4000 4.4011 4.4011 4.4241 4.4241 4.4450 4.4450 4.6965 4.6965 4.7040 4.7040 4.8111 4.8111 4.8211 4.8211 5.6978 5.6978 5.7069 5.7069 6.0741 6.0741 6.0787 6.0787 6.8523 6.8523 6.8789 6.8789 9.6862 9.6862 9.8011 9.8011 11.3493 11.3493 11.3544 11.3544 14.3541 14.3541 14.3724 14.3724 k = 0.5000 0.5000 0.0303 ( 3952 PWs) bands (ev): -10.7955 -10.7955 -10.7426 -10.7426 1.2839 1.2839 1.2933 1.2933 1.9359 1.9359 2.1214 2.1214 2.6580 2.6580 2.6727 2.6727 3.8436 3.8436 3.8521 3.8521 3.9207 3.9207 3.9301 3.9301 4.1715 4.1715 4.2669 4.2669 4.3918 4.3918 4.3979 4.3979 4.4251 4.4251 4.4582 4.4582 4.6945 4.6945 4.7083 4.7083 4.8085 4.8085 4.8279 4.8279 5.6846 5.6846 5.7027 5.7027 6.0806 6.0806 6.0899 6.0899 6.8363 6.8363 6.8897 6.8897 9.6366 9.6366 9.8656 9.8656 11.3435 11.3435 11.3535 11.3535 14.2881 14.2881 14.3214 14.3214 k = 0.5000 0.5000 0.0455 ( 3968 PWs) bands (ev): -10.8084 -10.8084 -10.7293 -10.7293 1.2786 1.2786 1.2926 1.2926 1.8911 1.8911 2.1692 2.1692 2.6616 2.6616 2.6836 2.6836 3.8307 3.8307 3.8438 3.8438 3.9244 3.9244 3.9379 3.9379 4.1457 4.1457 4.2872 4.2872 4.3780 4.3780 4.3969 4.3969 4.4313 4.4313 4.4709 4.4709 4.6945 4.6945 4.7123 4.7123 4.8079 4.8079 4.8355 4.8355 5.6665 5.6665 5.6931 5.6931 6.0921 6.0921 6.1065 6.1065 6.8181 6.8181 6.8990 6.8990 9.5928 9.5928 9.9345 9.9345 11.3352 11.3352 11.3503 11.3503 14.1963 14.1963 14.2401 14.2401 k = 0.5000 0.5000 0.0606 ( 3960 PWs) bands (ev): -10.8213 -10.8213 -10.7160 -10.7160 1.2724 1.2724 1.2907 1.2907 1.8469 1.8469 2.2175 2.2175 2.6682 2.6682 2.6973 2.6973 3.8158 3.8158 3.8335 3.8335 3.9285 3.9285 3.9457 3.9457 4.1198 4.1198 4.3054 4.3054 4.3633 4.3633 4.3974 4.3974 4.4398 4.4398 4.4830 4.4830 4.6969 4.6969 4.7155 4.7155 4.8096 4.8096 4.8439 4.8439 5.6445 5.6445 5.6791 5.6791 6.1078 6.1078 6.1276 6.1276 6.7977 6.7977 6.9073 6.9073 9.5550 9.5550 10.0073 10.0073 11.3245 11.3245 11.3448 11.3448 14.0885 14.0885 14.1389 14.1389 k = 0.5000 0.5000 0.0758 ( 3960 PWs) bands (ev): -10.8339 -10.8339 -10.7028 -10.7028 1.2651 1.2651 1.2877 1.2877 1.8035 1.8035 2.2662 2.2662 2.6776 2.6776 2.7135 2.7135 3.7995 3.7995 3.8219 3.8219 3.9325 3.9325 3.9529 3.9529 4.0938 4.0938 4.3208 4.3208 4.3484 4.3484 4.3992 4.3992 4.4496 4.4496 4.4944 4.4944 4.7018 4.7018 4.7175 4.7175 4.8136 4.8136 4.8530 4.8530 5.6192 5.6192 5.6614 5.6614 6.1269 6.1269 6.1525 6.1525 6.7750 6.7750 6.9145 6.9145 9.5234 9.5234 10.0836 10.0836 11.3113 11.3113 11.3368 11.3368 13.9717 13.9717 14.0260 14.0260 k = 0.5000 0.5000 0.0909 ( 3968 PWs) bands (ev): -10.8463 -10.8463 -10.6896 -10.6896 1.2570 1.2570 1.2835 1.2835 1.7609 1.7609 2.3153 2.3153 2.6897 2.6897 2.7323 2.7323 3.7821 3.7821 3.8092 3.8092 3.9360 3.9360 3.9593 3.9593 4.0678 4.0678 4.3332 4.3332 4.3336 4.3336 4.4022 4.4022 4.4602 4.4602 4.5056 4.5056 4.7094 4.7094 4.7183 4.7183 4.8198 4.8198 4.8624 4.8624 5.5913 5.5913 5.6408 5.6408 6.1487 6.1487 6.1805 6.1805 6.7498 6.7498 6.9208 6.9208 9.4983 9.4983 10.1632 10.1632 11.2953 11.2953 11.3261 11.3261 13.8510 13.8510 13.9073 13.9073 k = 0.5000 0.5000 0.1061 ( 3968 PWs) bands (ev): -10.8585 -10.8585 -10.6766 -10.6766 1.2482 1.2482 1.2783 1.2783 1.7191 1.7191 2.3649 2.3649 2.7045 2.7045 2.7535 2.7535 3.7643 3.7643 3.7957 3.7957 3.9388 3.9388 3.9647 3.9647 4.0421 4.0421 4.3191 4.3191 4.3426 4.3426 4.4058 4.4058 4.4715 4.4715 4.5168 4.5168 4.7182 4.7182 4.7195 4.7195 4.8279 4.8279 4.8723 4.8723 5.5614 5.5614 5.6179 5.6179 6.1729 6.1729 6.2108 6.2108 6.7223 6.7223 6.9265 6.9265 9.4798 9.4798 10.2456 10.2456 11.2763 11.2763 11.3126 11.3126 13.7298 13.7298 13.7867 13.7867 k = 0.5000 0.5000 0.1212 ( 3976 PWs) bands (ev): -10.8705 -10.8705 -10.6637 -10.6637 1.2388 1.2388 1.2721 1.2721 1.6783 1.6783 2.4148 2.4148 2.7219 2.7219 2.7770 2.7770 3.7461 3.7461 3.7817 3.7817 3.9407 3.9407 3.9693 3.9693 4.0169 4.0169 4.3052 4.3052 4.3495 4.3495 4.4090 4.4090 4.4832 4.4832 4.5286 4.5286 4.7174 4.7174 4.7316 4.7316 4.8372 4.8372 4.8824 4.8824 5.5297 5.5297 5.5930 5.5930 6.1991 6.1991 6.2432 6.2432 6.6924 6.6924 6.9316 6.9316 9.4680 9.4680 10.3306 10.3306 11.2541 11.2541 11.2959 11.2959 13.6103 13.6103 13.6669 13.6669 k = 0.5000 0.5000 0.1364 ( 3968 PWs) bands (ev): -10.8822 -10.8822 -10.6510 -10.6510 1.2288 1.2288 1.2651 1.2651 1.6384 1.6384 2.4652 2.4652 2.7416 2.7416 2.8026 2.8026 3.7278 3.7278 3.7674 3.7674 3.9414 3.9414 3.9729 3.9729 3.9926 3.9926 4.2918 4.2918 4.3544 4.3544 4.4114 4.4114 4.4953 4.4953 4.5411 4.5411 4.7162 4.7162 4.7457 4.7457 4.8477 4.8477 4.8926 4.8926 5.4966 5.4966 5.5666 5.5666 6.2269 6.2269 6.2772 6.2772 6.6605 6.6605 6.9364 6.9364 9.4629 9.4629 10.4179 10.4179 11.2286 11.2286 11.2761 11.2761 13.4943 13.4943 13.5499 13.5499 k = 0.5000 0.5000 0.1515 ( 3960 PWs) bands (ev): -10.8935 -10.8935 -10.6385 -10.6385 1.2185 1.2185 1.2573 1.2573 1.5996 1.5996 2.5160 2.5160 2.7637 2.7637 2.8301 2.8301 3.7095 3.7095 3.7528 3.7528 3.9396 3.9396 3.9705 3.9705 3.9756 3.9756 4.2792 4.2792 4.3578 4.3578 4.4125 4.4125 4.5076 4.5076 4.5544 4.5544 4.7148 4.7148 4.7611 4.7611 4.8589 4.8589 4.9029 4.9029 5.4623 5.4623 5.5390 5.5390 6.2561 6.2561 6.3126 6.3126 6.6265 6.6265 6.9408 6.9408 9.4644 9.4644 10.5073 10.5073 11.1994 11.1994 11.2526 11.2526 13.3830 13.3830 13.4371 13.4371 k = 0.5000 0.5000 0.1667 ( 3948 PWs) bands (ev): -10.9046 -10.9046 -10.6263 -10.6263 1.2079 1.2079 1.2489 1.2489 1.5620 1.5620 2.5671 2.5671 2.7878 2.7878 2.8595 2.8595 3.6913 3.6913 3.7380 3.7380 3.9303 3.9303 3.9555 3.9555 3.9775 3.9775 4.2672 4.2672 4.3598 4.3598 4.4123 4.4123 4.5200 4.5200 4.5683 4.5683 4.7134 4.7134 4.7775 4.7775 4.8706 4.8706 4.9132 4.9132 5.4271 5.4271 5.5104 5.5104 6.2866 6.2866 6.3492 6.3492 6.5910 6.5910 6.9450 6.9450 9.4723 9.4723 10.5983 10.5983 11.1664 11.1664 11.2255 11.2255 13.2774 13.2774 13.3295 13.3295 k = 0.5000 0.5000 0.1818 ( 3956 PWs) bands (ev): -10.9153 -10.9153 -10.6143 -10.6143 1.1970 1.1970 1.2399 1.2399 1.5255 1.5255 2.6185 2.6185 2.8138 2.8138 2.8905 2.8905 3.6733 3.6733 3.7232 3.7232 3.9115 3.9115 3.9498 3.9498 3.9785 3.9785 4.2560 4.2560 4.3605 4.3605 4.4111 4.4111 4.5321 4.5321 4.5824 4.5824 4.7119 4.7119 4.7943 4.7943 4.8824 4.8824 4.9232 4.9232 5.3909 5.3909 5.4809 5.4809 6.3178 6.3178 6.3866 6.3866 6.5542 6.5542 6.9490 6.9490 9.4864 9.4864 10.6909 10.6909 11.1294 11.1294 11.1944 11.1944 13.1781 13.1781 13.2280 13.2280 k = 0.5000 0.5000 0.1970 ( 3972 PWs) bands (ev): -10.9256 -10.9256 -10.6026 -10.6026 1.1861 1.1861 1.2303 1.2303 1.4903 1.4903 2.6702 2.6702 2.8416 2.8416 2.9229 2.9229 3.6557 3.6557 3.7085 3.7085 3.8897 3.8897 3.9469 3.9469 3.9788 3.9788 4.2456 4.2456 4.3600 4.3600 4.4090 4.4090 4.5439 4.5439 4.5965 4.5965 4.7105 4.7105 4.8112 4.8112 4.8943 4.8943 4.9330 4.9330 5.3541 5.3541 5.4507 5.4507 6.3492 6.3492 6.4248 6.4248 6.5170 6.5170 6.9529 6.9529 9.5065 9.5065 10.7847 10.7847 11.0885 11.0885 11.1595 11.1595 13.0858 13.0858 13.1333 13.1333 k = 0.5000 0.5000 0.2121 ( 3968 PWs) bands (ev): -10.9356 -10.9356 -10.5913 -10.5913 1.1752 1.1752 1.2204 1.2204 1.4566 1.4566 2.7221 2.7221 2.8711 2.8711 2.9567 2.9567 3.6386 3.6386 3.6941 3.6941 3.8677 3.8677 3.9443 3.9443 3.9784 3.9784 4.2360 4.2360 4.3583 4.3583 4.4064 4.4064 4.5554 4.5554 4.6106 4.6106 4.7091 4.7091 4.8280 4.8280 4.9062 4.9062 4.9425 4.9425 5.3168 5.3168 5.4202 5.4202 6.3787 6.3787 6.4636 6.4636 6.4820 6.4820 6.9569 6.9569 9.5321 9.5321 10.8794 10.8794 11.0438 11.0438 11.1207 11.1207 13.0007 13.0007 13.0456 13.0456 k = 0.5000 0.5000 0.2273 ( 3960 PWs) bands (ev): -10.9451 -10.9451 -10.5803 -10.5803 1.1644 1.1644 1.2102 1.2102 1.4244 1.4244 2.7743 2.7743 2.9020 2.9020 2.9917 2.9917 3.6221 3.6221 3.6800 3.6800 3.8459 3.8459 3.9413 3.9413 3.9774 3.9774 4.2272 4.2272 4.3553 4.3553 4.4034 4.4034 4.5665 4.5665 4.6242 4.6242 4.7080 4.7080 4.8445 4.8445 4.9180 4.9180 4.9517 4.9517 5.2793 5.2793 5.3895 5.3895 6.3952 6.3952 6.4603 6.4603 6.5027 6.5027 6.9610 6.9610 9.5630 9.5630 10.9741 10.9741 10.9954 10.9954 11.0790 11.0790 12.9230 12.9230 12.9653 12.9653 k = 0.5000 0.5000 0.2424 ( 3968 PWs) bands (ev): -10.9543 -10.9543 -10.5698 -10.5698 1.1537 1.1537 1.1996 1.1996 1.3938 1.3938 2.8267 2.8267 2.9341 2.9341 3.0275 3.0275 3.6061 3.6061 3.6661 3.6661 3.8246 3.8246 3.9377 3.9377 3.9758 3.9758 4.2192 4.2192 4.3509 4.3509 4.4002 4.4002 4.5770 4.5770 4.6373 4.6373 4.7071 4.7071 4.8602 4.8602 4.9294 4.9294 4.9603 4.9603 5.2418 5.2418 5.3587 5.3587 6.3769 6.3769 6.4738 6.4738 6.5418 6.5418 6.9653 6.9653 9.5985 9.5985 10.9436 10.9436 11.0249 11.0249 11.0783 11.0783 12.8527 12.8527 12.8925 12.8925 k = 0.5000 0.5000 0.2576 ( 3968 PWs) bands (ev): -10.9630 -10.9630 -10.5596 -10.5596 1.1434 1.1434 1.1888 1.1888 1.3650 1.3650 2.8791 2.8791 2.9673 2.9673 3.0641 3.0641 3.5909 3.5909 3.6528 3.6528 3.8038 3.8038 3.9338 3.9338 3.9736 3.9736 4.2119 4.2119 4.3452 4.3452 4.3967 4.3967 4.5868 4.5868 4.6499 4.6499 4.7064 4.7064 4.8749 4.8749 4.9404 4.9404 4.9683 4.9683 5.2046 5.2046 5.3281 5.3281 6.3421 6.3421 6.5045 6.5045 6.5808 6.5808 6.9699 6.9699 9.6382 9.6382 10.8889 10.8889 10.9787 10.9787 11.1718 11.1718 12.7896 12.7896 12.8271 12.8271 k = 0.5000 0.5000 0.2727 ( 3976 PWs) bands (ev): -10.9712 -10.9712 -10.5500 -10.5500 1.1333 1.1333 1.1777 1.1777 1.3380 1.3380 2.9316 2.9316 3.0013 3.0013 3.1012 3.1012 3.5763 3.5763 3.6401 3.6401 3.7837 3.7837 3.9293 3.9293 3.9709 3.9709 4.2053 4.2053 4.3380 4.3380 4.3930 4.3930 4.5957 4.5957 4.6617 4.6617 4.7058 4.7058 4.8882 4.8882 4.9510 4.9510 4.9756 4.9756 5.1683 5.1683 5.2979 5.2979 6.3045 6.3045 6.5390 6.5390 6.6192 6.6192 6.9747 6.9747 9.6816 9.6816 10.8320 10.8320 10.9266 10.9266 11.2689 11.2689 12.7334 12.7334 12.7688 12.7688 k = 0.5000 0.5000 0.2879 ( 3968 PWs) bands (ev): -10.9790 -10.9790 -10.5408 -10.5408 1.1236 1.1236 1.1665 1.1665 1.3129 1.3129 2.9840 2.9840 3.0362 3.0362 3.1386 3.1386 3.5627 3.5627 3.6280 3.6280 3.7642 3.7642 3.9245 3.9245 3.9676 3.9676 4.1994 4.1994 4.3293 4.3293 4.3892 4.3892 4.6037 4.6037 4.6728 4.6728 4.7056 4.7056 4.8998 4.8998 4.9612 4.9612 4.9819 4.9819 5.1337 5.1337 5.2684 5.2684 6.2669 6.2669 6.5747 6.5747 6.6569 6.6569 6.9801 6.9801 9.7280 9.7280 10.7735 10.7735 10.8721 10.8721 11.3665 11.3665 12.6838 12.6838 12.7173 12.7173 k = 0.5000 0.5000 0.3030 ( 3976 PWs) bands (ev): -10.9863 -10.9863 -10.5321 -10.5321 1.1144 1.1144 1.1552 1.1552 1.2900 1.2900 3.0362 3.0362 3.0715 3.0715 3.1760 3.1760 3.5497 3.5497 3.6166 3.6166 3.7453 3.7453 3.9193 3.9193 3.9638 3.9638 4.1940 4.1940 4.3190 4.3190 4.3853 4.3853 4.6107 4.6107 4.6831 4.6831 4.7056 4.7056 4.9088 4.9088 4.9707 4.9707 4.9866 4.9866 5.1020 5.1020 5.2397 5.2397 6.2301 6.2301 6.6106 6.6106 6.6933 6.6933 6.9861 6.9861 9.7767 9.7767 10.7144 10.7144 10.8162 10.8162 11.4642 11.4642 12.6403 12.6403 12.6722 12.6722 k = 0.5000 0.5000 0.3182 ( 3976 PWs) bands (ev): -10.9932 -10.9932 -10.5239 -10.5239 1.1057 1.1057 1.1437 1.1437 1.2691 1.2691 3.0881 3.0881 3.1071 3.1071 3.2133 3.2133 3.5377 3.5377 3.6060 3.6060 3.7269 3.7269 3.9139 3.9139 3.9595 3.9595 4.1891 4.1891 4.3072 4.3072 4.3812 4.3812 4.6164 4.6164 4.6925 4.6925 4.7059 4.7059 4.9140 4.9140 4.9796 4.9796 4.9892 4.9892 5.0757 5.0757 5.2122 5.2122 6.1949 6.1949 6.6463 6.6463 6.7280 6.7280 6.9929 6.9929 9.8270 9.8270 10.6553 10.6553 10.7597 10.7597 11.5617 11.5617 12.6025 12.6025 12.6330 12.6330 k = 0.5000 0.5000 0.3333 ( 3984 PWs) bands (ev): -10.9995 -10.9995 -10.5163 -10.5163 1.0975 1.0975 1.1322 1.1322 1.2505 1.2505 3.1395 3.1395 3.1428 3.1428 3.2499 3.2499 3.5265 3.5265 3.5963 3.5963 3.7090 3.7090 3.9083 3.9083 3.9546 3.9546 4.1846 4.1846 4.2940 4.2940 4.3770 4.3770 4.6210 4.6210 4.7011 4.7011 4.7067 4.7067 4.9129 4.9129 4.9876 4.9876 4.9892 4.9892 5.0575 5.0575 5.1862 5.1862 6.1615 6.1615 6.6811 6.6811 6.7604 6.7604 7.0006 7.0006 9.8780 9.8780 10.5974 10.5974 10.7036 10.7036 11.6588 11.6588 12.5696 12.5696 12.5991 12.5991 k = 0.5000 0.5000 0.3485 ( 3968 PWs) bands (ev): -11.0053 -11.0053 -10.5093 -10.5093 1.0899 1.0899 1.1208 1.1208 1.2341 1.2341 3.1785 3.1785 3.1901 3.1901 3.2858 3.2858 3.5164 3.5164 3.5876 3.5876 3.6915 3.6915 3.9027 3.9027 3.9490 3.9490 4.1805 4.1805 4.2796 4.2796 4.3728 4.3728 4.6244 4.6244 4.7078 4.7078 4.7088 4.7088 4.9036 4.9036 4.9882 4.9882 4.9948 4.9948 5.0487 5.0487 5.1621 5.1621 6.1305 6.1305 6.7150 6.7150 6.7900 6.7900 7.0097 7.0097 9.9287 9.9287 10.5416 10.5416 10.6487 10.6487 11.7551 11.7551 12.5414 12.5414 12.5700 12.5700 k = 0.5000 0.5000 0.3636 ( 3960 PWs) bands (ev): -11.0105 -11.0105 -10.5029 -10.5029 1.0829 1.0829 1.1096 1.1096 1.2198 1.2198 3.2138 3.2138 3.2398 3.2398 3.3203 3.3203 3.5071 3.5071 3.5799 3.5799 3.6743 3.6743 3.8971 3.8971 3.9427 3.9427 4.1767 4.1767 4.2639 4.2639 4.3684 4.3684 4.6266 4.6266 4.7094 4.7094 4.7155 4.7155 4.8865 4.8865 4.9885 4.9885 5.0011 5.0011 5.0467 5.0467 5.1401 5.1401 6.1018 6.1018 6.7474 6.7474 6.8164 6.8164 7.0199 7.0199 9.9782 9.9782 10.4890 10.4890 10.5959 10.5959 11.8502 11.8502 12.5173 12.5173 12.5452 12.5452 k = 0.5000 0.5000 0.3788 ( 3952 PWs) bands (ev): -11.0153 -11.0153 -10.4971 -10.4971 1.0766 1.0766 1.0989 1.0989 1.2075 1.2075 3.2485 3.2485 3.2879 3.2879 3.3531 3.3531 3.4988 3.4988 3.5735 3.5735 3.6573 3.6573 3.8916 3.8916 3.9355 3.9355 4.1732 4.1732 4.2476 4.2476 4.3639 4.3639 4.6276 4.6276 4.7112 4.7112 4.7213 4.7213 4.8649 4.8649 4.9904 4.9904 5.0063 5.0063 5.0481 5.0481 5.1205 5.1205 6.0758 6.0758 6.7778 6.7778 6.8390 6.8390 7.0316 7.0316 10.0250 10.0250 10.4407 10.4407 10.5460 10.5460 11.9436 11.9436 12.4968 12.4968 12.5244 12.5244 k = 0.5000 0.5000 0.3939 ( 3952 PWs) bands (ev): -11.0195 -11.0195 -10.4920 -10.4920 1.0709 1.0709 1.0888 1.0888 1.1970 1.1970 3.2825 3.2825 3.3340 3.3340 3.3837 3.3837 3.4914 3.4914 3.5685 3.5685 3.6404 3.6404 3.8863 3.8863 3.9273 3.9273 4.1700 4.1700 4.2310 4.2310 4.3593 4.3593 4.6277 4.6277 4.7131 4.7131 4.7259 4.7259 4.8424 4.8424 4.9932 4.9932 5.0100 5.0100 5.0509 5.0509 5.1038 5.1038 6.0525 6.0525 6.8059 6.8059 6.8578 6.8578 7.0442 7.0442 10.0674 10.0674 10.3983 10.3983 10.4998 10.4998 12.0344 12.0344 12.4797 12.4797 12.5069 12.5069 k = 0.5000 0.5000 0.4091 ( 3960 PWs) bands (ev): -11.0231 -11.0231 -10.4875 -10.4875 1.0659 1.0659 1.0796 1.0796 1.1883 1.1883 3.3153 3.3153 3.3769 3.3769 3.4121 3.4121 3.4850 3.4850 3.5652 3.5652 3.6233 3.6233 3.8813 3.8813 3.9179 3.9179 4.1670 4.1670 4.2146 4.2146 4.3547 4.3547 4.6270 4.6270 4.7150 4.7150 4.7292 4.7292 4.8210 4.8210 4.9959 4.9959 5.0121 5.0121 5.0541 5.0541 5.0902 5.0902 6.0322 6.0322 6.8313 6.8313 6.8728 6.8728 7.0574 7.0574 10.1034 10.1034 10.3637 10.3637 10.4581 10.4581 12.1216 12.1216 12.4654 12.4654 12.4926 12.4926 k = 0.5000 0.5000 0.4242 ( 3956 PWs) bands (ev): -11.0263 -11.0263 -10.4836 -10.4836 1.0617 1.0617 1.0715 1.0715 1.1811 1.1811 3.3467 3.3467 3.4141 3.4141 3.4390 3.4390 3.4797 3.4797 3.5640 3.5640 3.6061 3.6061 3.8769 3.8769 3.9076 3.9076 4.1645 4.1645 4.1992 4.1992 4.3503 4.3503 4.6259 4.6259 4.7168 4.7168 4.7309 4.7309 4.8025 4.8025 4.9986 4.9986 5.0125 5.0125 5.0572 5.0572 5.0800 5.0800 6.0150 6.0150 6.8536 6.8536 6.8846 6.8846 7.0705 7.0705 10.1302 10.1302 10.3391 10.3391 10.4215 10.4215 12.2038 12.2038 12.4539 12.4539 12.4811 12.4811 k = 0.5000 0.5000 0.4394 ( 3944 PWs) bands (ev): -11.0288 -11.0288 -10.4805 -10.4805 1.0583 1.0583 1.0647 1.0647 1.1754 1.1754 3.3764 3.3764 3.4411 3.4411 3.4672 3.4672 3.4755 3.4755 3.5651 3.5651 3.5886 3.5886 3.8731 3.8731 3.8966 3.8966 4.1624 4.1624 4.1854 4.1854 4.3461 4.3461 4.6246 4.6246 4.7185 4.7185 4.7308 4.7308 4.7882 4.7882 5.0008 5.0008 5.0114 5.0114 5.0601 5.0601 5.0732 5.0732 6.0008 6.0008 6.8725 6.8725 6.8934 6.8934 7.0825 7.0825 10.1456 10.1456 10.3263 10.3263 10.3907 10.3907 12.2786 12.2786 12.4448 12.4448 12.4724 12.4724 k = 0.5000 0.5000 0.4545 ( 3936 PWs) bands (ev): -11.0308 -11.0308 -10.4780 -10.4780 1.0556 1.0556 1.0593 1.0593 1.1711 1.1711 3.4036 3.4036 3.4581 3.4581 3.4727 3.4727 3.4945 3.4945 3.5688 3.5688 3.5709 3.5709 3.8700 3.8700 3.8854 3.8854 4.1606 4.1606 4.1739 4.1739 4.3425 4.3425 4.6233 4.6233 4.7199 4.7199 4.7287 4.7287 4.7784 4.7784 5.0026 5.0026 5.0093 5.0093 5.0625 5.0625 5.0692 5.0692 5.9898 5.9898 6.8875 6.8875 6.8998 6.8998 7.0927 7.0927 10.1504 10.1504 10.3242 10.3242 10.3662 10.3662 12.3429 12.3429 12.4379 12.4379 12.4665 12.4665 k = 0.5000 0.5000 0.4697 ( 3928 PWs) bands (ev): -11.0322 -11.0322 -10.4763 -10.4763 1.0537 1.0537 1.0553 1.0553 1.1681 1.1681 3.4270 3.4270 3.4683 3.4683 3.4715 3.4715 3.5157 3.5157 3.5537 3.5537 3.5744 3.5744 3.8676 3.8676 3.8754 3.8754 4.1593 4.1593 4.1653 4.1653 4.3397 4.3397 4.6222 4.6222 4.7209 4.7209 4.7256 4.7256 4.7729 4.7729 5.0039 5.0039 5.0071 5.0071 5.0643 5.0643 5.0670 5.0670 5.9819 5.9819 6.8985 6.8985 6.9041 6.9041 7.1004 7.1004 10.1490 10.1490 10.3278 10.3278 10.3483 10.3483 12.3922 12.3922 12.4330 12.4330 12.4639 12.4639 k = 0.5000 0.5000 0.4848 ( 3912 PWs) bands (ev): -11.0331 -11.0331 -10.4752 -10.4752 1.0525 1.0525 1.0529 1.0529 1.1663 1.1663 3.4432 3.4432 3.4732 3.4732 3.4738 3.4738 3.5282 3.5282 3.5389 3.5389 3.5801 3.5801 3.8662 3.8662 3.8684 3.8684 4.1585 4.1585 4.1601 4.1601 4.3380 4.3380 4.6215 4.6215 4.7216 4.7216 4.7229 4.7229 4.7703 4.7703 5.0047 5.0047 5.0055 5.0055 5.0654 5.0654 5.0660 5.0660 5.9772 5.9772 6.9052 6.9052 6.9066 6.9066 7.1053 7.1053 10.1462 10.1462 10.3321 10.3321 10.3375 10.3375 12.4210 12.4210 12.4302 12.4302 12.4656 12.4656 k = 0.5000 0.5000 0.5000 ( 3912 PWs) bands (ev): -11.0334 -11.0334 -10.4749 -10.4749 1.0521 1.0521 1.0521 1.0521 1.1657 1.1657 3.4487 3.4487 3.4755 3.4755 3.4755 3.4755 3.5323 3.5323 3.5323 3.5323 3.5826 3.5826 3.8657 3.8657 3.8657 3.8657 4.1583 4.1583 4.1583 4.1583 4.3374 4.3374 4.6213 4.6213 4.7218 4.7218 4.7218 4.7218 4.7695 4.7695 5.0049 5.0049 5.0049 5.0049 5.0657 5.0657 5.0657 5.0657 5.9756 5.9756 6.9074 6.9074 6.9074 6.9074 7.1070 7.1070 10.1449 10.1449 10.3339 10.3339 10.3339 10.3339 12.4292 12.4292 12.4292 12.4292 12.4681 12.4681 Writing output data file Ag2O.save init_run : 0.20s CPU 0.30s WALL ( 1 calls) electrons : 134.72s CPU 136.76s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 134.72s CPU 136.76s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.00s WALL ( 1 calls) newd : 0.06s CPU 0.08s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.04s WALL ( 257 calls) cegterg : 121.85s CPU 123.41s WALL ( 279 calls) Called by sum_band: Called by *egterg: h_psi : 68.83s CPU 69.91s WALL ( 4878 calls) s_psi : 4.86s CPU 4.95s WALL ( 4878 calls) g_psi : 0.14s CPU 0.19s WALL ( 4342 calls) cdiaghg : 44.18s CPU 44.62s WALL ( 4599 calls) cegterg:over : 5.58s CPU 5.74s WALL ( 4342 calls) cegterg:upda : 4.35s CPU 4.39s WALL ( 4342 calls) cegterg:last : 2.74s CPU 2.72s WALL ( 793 calls) cdiaghg:chol : 2.67s CPU 2.56s WALL ( 4599 calls) cdiaghg:inve : 1.75s CPU 1.82s WALL ( 4599 calls) cdiaghg:para : 2.98s CPU 3.03s WALL ( 9198 calls) Called by h_psi: h_psi:vloc : 57.55s CPU 58.47s WALL ( 4878 calls) h_psi:vnl : 11.07s CPU 11.24s WALL ( 4878 calls) add_vuspsi : 6.00s CPU 6.00s WALL ( 4878 calls) General routines calbec : 5.06s CPU 5.22s WALL ( 4878 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 53.74s CPU 54.59s WALL ( 691916 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.10s CPU 0.20s WALL ( 514 calls) Parallel routines fft_scatter : 19.99s CPU 20.25s WALL ( 691939 calls) PWSCF : 2m30.26s CPU 2m40.38s WALL This run was terminated on: 16:40:24 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=