Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:45:35 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: ./PtO2.save/ file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 53 23 7 1757 495 83 Max 54 24 8 1761 509 87 Sum 1917 845 253 63317 18037 3071 bravais-lattice index = 14 lattice parameter (alat) = 7.4644 a.u. unit-cell volume = 415.8989 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 433.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.464418 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 Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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) Pt 10.00 195.08400 Pt( 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= 309 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032362 k( 2) = ( 0.0000000 0.0125000 -0.0000000), wk = 0.0032362 k( 3) = ( 0.0000000 0.0250000 -0.0000000), wk = 0.0032362 k( 4) = ( 0.0000000 0.0375000 -0.0000000), wk = 0.0032362 k( 5) = ( 0.0000000 0.0500000 -0.0000000), wk = 0.0032362 k( 6) = ( 0.0000000 0.0625000 -0.0000000), wk = 0.0032362 k( 7) = ( 0.0000000 0.0750000 -0.0000000), wk = 0.0032362 k( 8) = ( 0.0000000 0.0875000 -0.0000000), wk = 0.0032362 k( 9) = ( 0.0000000 0.1000000 -0.0000000), wk = 0.0032362 k( 10) = ( 0.0000000 0.1125000 -0.0000000), wk = 0.0032362 k( 11) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0032362 k( 12) = ( 0.0000000 0.1375000 -0.0000000), wk = 0.0032362 k( 13) = ( 0.0000000 0.1500000 -0.0000000), wk = 0.0032362 k( 14) = ( 0.0000000 0.1625000 -0.0000000), wk = 0.0032362 k( 15) = ( 0.0000000 0.1750000 -0.0000000), wk = 0.0032362 k( 16) = ( 0.0000000 0.1875000 -0.0000000), wk = 0.0032362 k( 17) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0032362 k( 18) = ( 0.0000000 0.2125000 -0.0000000), wk = 0.0032362 k( 19) = ( 0.0000000 0.2250000 -0.0000000), wk = 0.0032362 k( 20) = ( 0.0000000 0.2375000 -0.0000000), wk = 0.0032362 k( 21) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0032362 k( 22) = ( 0.0000000 0.2625000 -0.0000000), wk = 0.0032362 k( 23) = ( 0.0000000 0.2750000 -0.0000000), wk = 0.0032362 k( 24) = ( 0.0000000 0.2875000 -0.0000000), wk = 0.0032362 k( 25) = ( 0.0000000 0.3000000 -0.0000000), wk = 0.0032362 k( 26) = ( 0.0000000 0.3125000 -0.0000000), wk = 0.0032362 k( 27) = ( 0.0000000 0.3250000 -0.0000000), wk = 0.0032362 k( 28) = ( 0.0000000 0.3375000 -0.0000000), wk = 0.0032362 k( 29) = ( 0.0000000 0.3500000 -0.0000000), wk = 0.0032362 k( 30) = ( 0.0000000 0.3625000 -0.0000000), wk = 0.0032362 k( 31) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0032362 k( 32) = ( 0.0000000 0.3875000 -0.0000000), wk = 0.0032362 k( 33) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0032362 k( 34) = ( 0.0000000 0.4125000 -0.0000000), wk = 0.0032362 k( 35) = ( 0.0000000 0.4250000 -0.0000000), wk = 0.0032362 k( 36) = ( 0.0000000 0.4375000 -0.0000000), wk = 0.0032362 k( 37) = ( 0.0000000 0.4500000 -0.0000000), wk = 0.0032362 k( 38) = ( 0.0000000 0.4625000 -0.0000000), wk = 0.0032362 k( 39) = ( 0.0000000 0.4750000 -0.0000000), wk = 0.0032362 k( 40) = ( 0.0000000 0.4875000 -0.0000000), wk = 0.0032362 k( 41) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0032362 k( 42) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0032362 k( 43) = ( 0.0125000 0.5000000 -0.0000000), wk = 0.0032362 k( 44) = ( 0.0250000 0.5000000 -0.0000000), wk = 0.0032362 k( 45) = ( 0.0375000 0.5000000 -0.0000000), wk = 0.0032362 k( 46) = ( 0.0500000 0.5000000 -0.0000000), wk = 0.0032362 k( 47) = ( 0.0625000 0.5000000 -0.0000000), wk = 0.0032362 k( 48) = ( 0.0750000 0.5000000 -0.0000000), wk = 0.0032362 k( 49) = ( 0.0875000 0.5000000 -0.0000000), wk = 0.0032362 k( 50) = ( 0.1000000 0.5000000 -0.0000000), wk = 0.0032362 k( 51) = ( 0.1125000 0.5000000 -0.0000000), wk = 0.0032362 k( 52) = ( 0.1250000 0.5000000 -0.0000000), wk = 0.0032362 k( 53) = ( 0.1375000 0.5000000 -0.0000000), wk = 0.0032362 k( 54) = ( 0.1500000 0.5000000 -0.0000000), wk = 0.0032362 k( 55) = ( 0.1625000 0.5000000 -0.0000000), wk = 0.0032362 k( 56) = ( 0.1750000 0.5000000 -0.0000000), wk = 0.0032362 k( 57) = ( 0.1875000 0.5000000 -0.0000000), wk = 0.0032362 k( 58) = ( 0.2000000 0.5000000 -0.0000000), wk = 0.0032362 k( 59) = ( 0.2125000 0.5000000 -0.0000000), wk = 0.0032362 k( 60) = ( 0.2250000 0.5000000 -0.0000000), wk = 0.0032362 k( 61) = ( 0.2375000 0.5000000 -0.0000000), wk = 0.0032362 k( 62) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0032362 k( 63) = ( 0.2625000 0.5000000 -0.0000000), wk = 0.0032362 k( 64) = ( 0.2750000 0.5000000 -0.0000000), wk = 0.0032362 k( 65) = ( 0.2875000 0.5000000 -0.0000000), wk = 0.0032362 k( 66) = ( 0.3000000 0.5000000 -0.0000000), wk = 0.0032362 k( 67) = ( 0.3125000 0.5000000 -0.0000000), wk = 0.0032362 k( 68) = ( 0.3250000 0.5000000 -0.0000000), wk = 0.0032362 k( 69) = ( 0.3375000 0.5000000 -0.0000000), wk = 0.0032362 k( 70) = ( 0.3500000 0.5000000 -0.0000000), wk = 0.0032362 k( 71) = ( 0.3625000 0.5000000 -0.0000000), wk = 0.0032362 k( 72) = ( 0.3750000 0.5000000 -0.0000000), wk = 0.0032362 k( 73) = ( 0.3875000 0.5000000 -0.0000000), wk = 0.0032362 k( 74) = ( 0.4000000 0.5000000 -0.0000000), wk = 0.0032362 k( 75) = ( 0.4125000 0.5000000 -0.0000000), wk = 0.0032362 k( 76) = ( 0.4250000 0.5000000 -0.0000000), wk = 0.0032362 k( 77) = ( 0.4375000 0.5000000 -0.0000000), wk = 0.0032362 k( 78) = ( 0.4500000 0.5000000 -0.0000000), wk = 0.0032362 k( 79) = ( 0.4625000 0.5000000 -0.0000000), wk = 0.0032362 k( 80) = ( 0.4750000 0.5000000 -0.0000000), wk = 0.0032362 k( 81) = ( 0.4875000 0.5000000 -0.0000000), wk = 0.0032362 k( 82) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0032362 k( 83) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0032362 k( 84) = ( 0.4912281 0.4912281 -0.0000000), wk = 0.0032362 k( 85) = ( 0.4824561 0.4824561 -0.0000000), wk = 0.0032362 k( 86) = ( 0.4736842 0.4736842 -0.0000000), wk = 0.0032362 k( 87) = ( 0.4649123 0.4649123 -0.0000000), wk = 0.0032362 k( 88) = ( 0.4561404 0.4561403 -0.0000000), wk = 0.0032362 k( 89) = ( 0.4473684 0.4473684 -0.0000000), wk = 0.0032362 k( 90) = ( 0.4385965 0.4385965 -0.0000000), wk = 0.0032362 k( 91) = ( 0.4298246 0.4298246 -0.0000000), wk = 0.0032362 k( 92) = ( 0.4210526 0.4210526 -0.0000000), wk = 0.0032362 k( 93) = ( 0.4122807 0.4122807 -0.0000000), wk = 0.0032362 k( 94) = ( 0.4035088 0.4035088 -0.0000000), wk = 0.0032362 k( 95) = ( 0.3947368 0.3947368 -0.0000000), wk = 0.0032362 k( 96) = ( 0.3859649 0.3859649 -0.0000000), wk = 0.0032362 k( 97) = ( 0.3771930 0.3771930 -0.0000000), wk = 0.0032362 k( 98) = ( 0.3684211 0.3684210 -0.0000000), wk = 0.0032362 k( 99) = ( 0.3596491 0.3596491 -0.0000000), wk = 0.0032362 k( 100) = ( 0.3508772 0.3508772 -0.0000000), wk = 0.0032362 k( 101) = ( 0.3421053 0.3421053 -0.0000000), wk = 0.0032362 k( 102) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0032362 k( 103) = ( 0.3245614 0.3245614 -0.0000000), wk = 0.0032362 k( 104) = ( 0.3157895 0.3157895 -0.0000000), wk = 0.0032362 k( 105) = ( 0.3070175 0.3070175 -0.0000000), wk = 0.0032362 k( 106) = ( 0.2982456 0.2982456 -0.0000000), wk = 0.0032362 k( 107) = ( 0.2894737 0.2894737 -0.0000000), wk = 0.0032362 k( 108) = ( 0.2807018 0.2807017 -0.0000000), wk = 0.0032362 k( 109) = ( 0.2719298 0.2719298 -0.0000000), wk = 0.0032362 k( 110) = ( 0.2631579 0.2631579 -0.0000000), wk = 0.0032362 k( 111) = ( 0.2543860 0.2543860 -0.0000000), wk = 0.0032362 k( 112) = ( 0.2456140 0.2456140 -0.0000000), wk = 0.0032362 k( 113) = ( 0.2368421 0.2368421 -0.0000000), wk = 0.0032362 k( 114) = ( 0.2280702 0.2280702 -0.0000000), wk = 0.0032362 k( 115) = ( 0.2192983 0.2192982 -0.0000000), wk = 0.0032362 k( 116) = ( 0.2105263 0.2105263 -0.0000000), wk = 0.0032362 k( 117) = ( 0.2017544 0.2017544 -0.0000000), wk = 0.0032362 k( 118) = ( 0.1929825 0.1929825 -0.0000000), wk = 0.0032362 k( 119) = ( 0.1842105 0.1842105 -0.0000000), wk = 0.0032362 k( 120) = ( 0.1754386 0.1754386 -0.0000000), wk = 0.0032362 k( 121) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0032362 k( 122) = ( 0.1578947 0.1578947 -0.0000000), wk = 0.0032362 k( 123) = ( 0.1491228 0.1491228 -0.0000000), wk = 0.0032362 k( 124) = ( 0.1403509 0.1403509 -0.0000000), wk = 0.0032362 k( 125) = ( 0.1315790 0.1315790 -0.0000000), wk = 0.0032362 k( 126) = ( 0.1228070 0.1228070 -0.0000000), wk = 0.0032362 k( 127) = ( 0.1140351 0.1140351 -0.0000000), wk = 0.0032362 k( 128) = ( 0.1052632 0.1052632 -0.0000000), wk = 0.0032362 k( 129) = ( 0.0964912 0.0964912 -0.0000000), wk = 0.0032362 k( 130) = ( 0.0877193 0.0877193 -0.0000000), wk = 0.0032362 k( 131) = ( 0.0789474 0.0789474 -0.0000000), wk = 0.0032362 k( 132) = ( 0.0701754 0.0701754 -0.0000000), wk = 0.0032362 k( 133) = ( 0.0614035 0.0614035 -0.0000000), wk = 0.0032362 k( 134) = ( 0.0526316 0.0526316 -0.0000000), wk = 0.0032362 k( 135) = ( 0.0438597 0.0438596 -0.0000000), wk = 0.0032362 k( 136) = ( 0.0350877 0.0350877 -0.0000000), wk = 0.0032362 k( 137) = ( 0.0263158 0.0263158 -0.0000000), wk = 0.0032362 k( 138) = ( 0.0175439 0.0175439 -0.0000000), wk = 0.0032362 k( 139) = ( 0.0087719 0.0087719 -0.0000000), wk = 0.0032362 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032362 k( 141) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032362 k( 142) = ( 0.0072464 0.0072464 0.0072464), wk = 0.0032362 k( 143) = ( 0.0144928 0.0144927 0.0144927), wk = 0.0032362 k( 144) = ( 0.0217391 0.0217391 0.0217391), wk = 0.0032362 k( 145) = ( 0.0289855 0.0289855 0.0289855), wk = 0.0032362 k( 146) = ( 0.0362319 0.0362319 0.0362319), wk = 0.0032362 k( 147) = ( 0.0434783 0.0434783 0.0434783), wk = 0.0032362 k( 148) = ( 0.0507246 0.0507246 0.0507246), wk = 0.0032362 k( 149) = ( 0.0579710 0.0579710 0.0579710), wk = 0.0032362 k( 150) = ( 0.0652174 0.0652174 0.0652174), wk = 0.0032362 k( 151) = ( 0.0724638 0.0724638 0.0724638), wk = 0.0032362 k( 152) = ( 0.0797101 0.0797101 0.0797101), wk = 0.0032362 k( 153) = ( 0.0869565 0.0869565 0.0869565), wk = 0.0032362 k( 154) = ( 0.0942029 0.0942029 0.0942029), wk = 0.0032362 k( 155) = ( 0.1014493 0.1014493 0.1014493), wk = 0.0032362 k( 156) = ( 0.1086957 0.1086956 0.1086956), wk = 0.0032362 k( 157) = ( 0.1159420 0.1159420 0.1159420), wk = 0.0032362 k( 158) = ( 0.1231884 0.1231884 0.1231884), wk = 0.0032362 k( 159) = ( 0.1304348 0.1304348 0.1304348), wk = 0.0032362 k( 160) = ( 0.1376812 0.1376812 0.1376812), wk = 0.0032362 k( 161) = ( 0.1449275 0.1449275 0.1449275), wk = 0.0032362 k( 162) = ( 0.1521739 0.1521739 0.1521739), wk = 0.0032362 k( 163) = ( 0.1594203 0.1594203 0.1594203), wk = 0.0032362 k( 164) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0032362 k( 165) = ( 0.1739130 0.1739130 0.1739130), wk = 0.0032362 k( 166) = ( 0.1811594 0.1811594 0.1811594), wk = 0.0032362 k( 167) = ( 0.1884058 0.1884058 0.1884058), wk = 0.0032362 k( 168) = ( 0.1956522 0.1956522 0.1956522), wk = 0.0032362 k( 169) = ( 0.2028986 0.2028985 0.2028985), wk = 0.0032362 k( 170) = ( 0.2101449 0.2101449 0.2101449), wk = 0.0032362 k( 171) = ( 0.2173913 0.2173913 0.2173913), wk = 0.0032362 k( 172) = ( 0.2246377 0.2246377 0.2246377), wk = 0.0032362 k( 173) = ( 0.2318841 0.2318841 0.2318841), wk = 0.0032362 k( 174) = ( 0.2391304 0.2391304 0.2391304), wk = 0.0032362 k( 175) = ( 0.2463768 0.2463768 0.2463768), wk = 0.0032362 k( 176) = ( 0.2536232 0.2536232 0.2536232), wk = 0.0032362 k( 177) = ( 0.2608696 0.2608696 0.2608696), wk = 0.0032362 k( 178) = ( 0.2681159 0.2681159 0.2681159), wk = 0.0032362 k( 179) = ( 0.2753623 0.2753623 0.2753623), wk = 0.0032362 k( 180) = ( 0.2826087 0.2826087 0.2826087), wk = 0.0032362 k( 181) = ( 0.2898551 0.2898551 0.2898551), wk = 0.0032362 k( 182) = ( 0.2971014 0.2971014 0.2971014), wk = 0.0032362 k( 183) = ( 0.3043478 0.3043478 0.3043478), wk = 0.0032362 k( 184) = ( 0.3115942 0.3115942 0.3115942), wk = 0.0032362 k( 185) = ( 0.3188406 0.3188406 0.3188406), wk = 0.0032362 k( 186) = ( 0.3260870 0.3260870 0.3260870), wk = 0.0032362 k( 187) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0032362 k( 188) = ( 0.3405797 0.3405797 0.3405797), wk = 0.0032362 k( 189) = ( 0.3478261 0.3478261 0.3478261), wk = 0.0032362 k( 190) = ( 0.3550725 0.3550725 0.3550725), wk = 0.0032362 k( 191) = ( 0.3623188 0.3623188 0.3623188), wk = 0.0032362 k( 192) = ( 0.3695652 0.3695652 0.3695652), wk = 0.0032362 k( 193) = ( 0.3768116 0.3768116 0.3768116), wk = 0.0032362 k( 194) = ( 0.3840580 0.3840580 0.3840580), wk = 0.0032362 k( 195) = ( 0.3913044 0.3913043 0.3913043), wk = 0.0032362 k( 196) = ( 0.3985507 0.3985507 0.3985507), wk = 0.0032362 k( 197) = ( 0.4057971 0.4057971 0.4057971), wk = 0.0032362 k( 198) = ( 0.4130435 0.4130435 0.4130435), wk = 0.0032362 k( 199) = ( 0.4202899 0.4202899 0.4202899), wk = 0.0032362 k( 200) = ( 0.4275362 0.4275362 0.4275362), wk = 0.0032362 k( 201) = ( 0.4347826 0.4347826 0.4347826), wk = 0.0032362 k( 202) = ( 0.4420290 0.4420290 0.4420290), wk = 0.0032362 k( 203) = ( 0.4492754 0.4492754 0.4492754), wk = 0.0032362 k( 204) = ( 0.4565217 0.4565217 0.4565217), wk = 0.0032362 k( 205) = ( 0.4637681 0.4637681 0.4637681), wk = 0.0032362 k( 206) = ( 0.4710145 0.4710145 0.4710145), wk = 0.0032362 k( 207) = ( 0.4782609 0.4782609 0.4782609), wk = 0.0032362 k( 208) = ( 0.4855073 0.4855072 0.4855072), wk = 0.0032362 k( 209) = ( 0.4927536 0.4927536 0.4927536), wk = 0.0032362 k( 210) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032362 k( 211) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032362 k( 212) = ( 0.4912281 0.5000000 0.4912281), wk = 0.0032362 k( 213) = ( 0.4824561 0.5000000 0.4824561), wk = 0.0032362 k( 214) = ( 0.4736842 0.5000000 0.4736842), wk = 0.0032362 k( 215) = ( 0.4649123 0.5000000 0.4649123), wk = 0.0032362 k( 216) = ( 0.4561404 0.5000000 0.4561403), wk = 0.0032362 k( 217) = ( 0.4473684 0.5000000 0.4473684), wk = 0.0032362 k( 218) = ( 0.4385965 0.5000000 0.4385965), wk = 0.0032362 k( 219) = ( 0.4298246 0.5000000 0.4298246), wk = 0.0032362 k( 220) = ( 0.4210526 0.5000000 0.4210526), wk = 0.0032362 k( 221) = ( 0.4122807 0.5000000 0.4122807), wk = 0.0032362 k( 222) = ( 0.4035088 0.5000000 0.4035088), wk = 0.0032362 k( 223) = ( 0.3947368 0.5000000 0.3947368), wk = 0.0032362 k( 224) = ( 0.3859649 0.5000000 0.3859649), wk = 0.0032362 k( 225) = ( 0.3771930 0.5000000 0.3771930), wk = 0.0032362 k( 226) = ( 0.3684211 0.5000000 0.3684210), wk = 0.0032362 k( 227) = ( 0.3596491 0.5000000 0.3596491), wk = 0.0032362 k( 228) = ( 0.3508772 0.5000000 0.3508772), wk = 0.0032362 k( 229) = ( 0.3421053 0.5000000 0.3421053), wk = 0.0032362 k( 230) = ( 0.3333333 0.5000000 0.3333333), wk = 0.0032362 k( 231) = ( 0.3245614 0.5000000 0.3245614), wk = 0.0032362 k( 232) = ( 0.3157895 0.5000000 0.3157895), wk = 0.0032362 k( 233) = ( 0.3070175 0.5000000 0.3070175), wk = 0.0032362 k( 234) = ( 0.2982456 0.5000000 0.2982456), wk = 0.0032362 k( 235) = ( 0.2894737 0.5000000 0.2894737), wk = 0.0032362 k( 236) = ( 0.2807018 0.5000000 0.2807017), wk = 0.0032362 k( 237) = ( 0.2719298 0.5000000 0.2719298), wk = 0.0032362 k( 238) = ( 0.2631579 0.5000000 0.2631579), wk = 0.0032362 k( 239) = ( 0.2543860 0.5000000 0.2543860), wk = 0.0032362 k( 240) = ( 0.2456140 0.5000000 0.2456140), wk = 0.0032362 k( 241) = ( 0.2368421 0.5000000 0.2368421), wk = 0.0032362 k( 242) = ( 0.2280702 0.5000000 0.2280702), wk = 0.0032362 k( 243) = ( 0.2192983 0.5000000 0.2192982), wk = 0.0032362 k( 244) = ( 0.2105263 0.5000000 0.2105263), wk = 0.0032362 k( 245) = ( 0.2017544 0.5000000 0.2017544), wk = 0.0032362 k( 246) = ( 0.1929825 0.5000000 0.1929825), wk = 0.0032362 k( 247) = ( 0.1842105 0.5000000 0.1842105), wk = 0.0032362 k( 248) = ( 0.1754386 0.5000000 0.1754386), wk = 0.0032362 k( 249) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0032362 k( 250) = ( 0.1578947 0.5000000 0.1578947), wk = 0.0032362 k( 251) = ( 0.1491228 0.5000000 0.1491228), wk = 0.0032362 k( 252) = ( 0.1403509 0.5000000 0.1403509), wk = 0.0032362 k( 253) = ( 0.1315790 0.5000000 0.1315789), wk = 0.0032362 k( 254) = ( 0.1228070 0.5000000 0.1228070), wk = 0.0032362 k( 255) = ( 0.1140351 0.5000000 0.1140351), wk = 0.0032362 k( 256) = ( 0.1052632 0.5000000 0.1052632), wk = 0.0032362 k( 257) = ( 0.0964912 0.5000000 0.0964912), wk = 0.0032362 k( 258) = ( 0.0877193 0.5000000 0.0877193), wk = 0.0032362 k( 259) = ( 0.0789474 0.5000000 0.0789474), wk = 0.0032362 k( 260) = ( 0.0701754 0.5000000 0.0701754), wk = 0.0032362 k( 261) = ( 0.0614035 0.5000000 0.0614035), wk = 0.0032362 k( 262) = ( 0.0526316 0.5000000 0.0526316), wk = 0.0032362 k( 263) = ( 0.0438597 0.5000000 0.0438596), wk = 0.0032362 k( 264) = ( 0.0350877 0.5000000 0.0350877), wk = 0.0032362 k( 265) = ( 0.0263158 0.5000000 0.0263158), wk = 0.0032362 k( 266) = ( 0.0175439 0.5000000 0.0175439), wk = 0.0032362 k( 267) = ( 0.0087719 0.5000000 0.0087719), wk = 0.0032362 k( 268) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0032362 k( 269) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0032362 k( 270) = ( 0.5000000 0.5000000 0.0125000), wk = 0.0032362 k( 271) = ( 0.5000000 0.5000000 0.0250000), wk = 0.0032362 k( 272) = ( 0.5000000 0.5000000 0.0375000), wk = 0.0032362 k( 273) = ( 0.5000000 0.5000000 0.0500000), wk = 0.0032362 k( 274) = ( 0.5000000 0.5000000 0.0625000), wk = 0.0032362 k( 275) = ( 0.5000000 0.5000000 0.0750000), wk = 0.0032362 k( 276) = ( 0.5000000 0.5000000 0.0875000), wk = 0.0032362 k( 277) = ( 0.5000000 0.5000000 0.1000000), wk = 0.0032362 k( 278) = ( 0.5000000 0.5000000 0.1125000), wk = 0.0032362 k( 279) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0032362 k( 280) = ( 0.5000000 0.5000000 0.1375000), wk = 0.0032362 k( 281) = ( 0.5000000 0.5000000 0.1500000), wk = 0.0032362 k( 282) = ( 0.5000000 0.5000000 0.1625000), wk = 0.0032362 k( 283) = ( 0.5000000 0.5000000 0.1750000), wk = 0.0032362 k( 284) = ( 0.5000000 0.5000000 0.1875000), wk = 0.0032362 k( 285) = ( 0.5000000 0.5000000 0.2000000), wk = 0.0032362 k( 286) = ( 0.5000000 0.5000000 0.2125000), wk = 0.0032362 k( 287) = ( 0.5000000 0.5000000 0.2250000), wk = 0.0032362 k( 288) = ( 0.5000000 0.5000000 0.2375000), wk = 0.0032362 k( 289) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0032362 k( 290) = ( 0.5000000 0.5000000 0.2625000), wk = 0.0032362 k( 291) = ( 0.5000000 0.5000000 0.2750000), wk = 0.0032362 k( 292) = ( 0.5000000 0.5000000 0.2875000), wk = 0.0032362 k( 293) = ( 0.5000000 0.5000000 0.3000000), wk = 0.0032362 k( 294) = ( 0.5000000 0.5000000 0.3125000), wk = 0.0032362 k( 295) = ( 0.5000000 0.5000000 0.3250000), wk = 0.0032362 k( 296) = ( 0.5000000 0.5000000 0.3375000), wk = 0.0032362 k( 297) = ( 0.5000000 0.5000000 0.3500000), wk = 0.0032362 k( 298) = ( 0.5000000 0.5000000 0.3625000), wk = 0.0032362 k( 299) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0032362 k( 300) = ( 0.5000000 0.5000000 0.3875000), wk = 0.0032362 k( 301) = ( 0.5000000 0.5000000 0.4000000), wk = 0.0032362 k( 302) = ( 0.5000000 0.5000000 0.4125000), wk = 0.0032362 k( 303) = ( 0.5000000 0.5000000 0.4250000), wk = 0.0032362 k( 304) = ( 0.5000000 0.5000000 0.4375000), wk = 0.0032362 k( 305) = ( 0.5000000 0.5000000 0.4500000), wk = 0.0032362 k( 306) = ( 0.5000000 0.5000000 0.4625000), wk = 0.0032362 k( 307) = ( 0.5000000 0.5000000 0.4750000), wk = 0.0032362 k( 308) = ( 0.5000000 0.5000000 0.4875000), wk = 0.0032362 k( 309) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032362 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032362 k( 2) = ( 0.0000000 0.0125000 0.0000000), wk = 0.0032362 k( 3) = ( 0.0000000 0.0250000 0.0000000), wk = 0.0032362 k( 4) = ( 0.0000000 0.0375000 0.0000000), wk = 0.0032362 k( 5) = ( 0.0000000 0.0500000 0.0000000), wk = 0.0032362 k( 6) = ( 0.0000000 0.0625000 0.0000000), wk = 0.0032362 k( 7) = ( 0.0000000 0.0750000 0.0000000), wk = 0.0032362 k( 8) = ( 0.0000000 0.0875000 0.0000000), wk = 0.0032362 k( 9) = ( 0.0000000 0.1000000 0.0000000), wk = 0.0032362 k( 10) = ( 0.0000000 0.1125000 0.0000000), wk = 0.0032362 k( 11) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0032362 k( 12) = ( 0.0000000 0.1375000 0.0000000), wk = 0.0032362 k( 13) = ( 0.0000000 0.1500000 0.0000000), wk = 0.0032362 k( 14) = ( 0.0000000 0.1625000 0.0000000), wk = 0.0032362 k( 15) = ( 0.0000000 0.1750000 0.0000000), wk = 0.0032362 k( 16) = ( 0.0000000 0.1875000 0.0000000), wk = 0.0032362 k( 17) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0032362 k( 18) = ( 0.0000000 0.2125000 0.0000000), wk = 0.0032362 k( 19) = ( 0.0000000 0.2250000 0.0000000), wk = 0.0032362 k( 20) = ( 0.0000000 0.2375000 0.0000000), wk = 0.0032362 k( 21) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0032362 k( 22) = ( 0.0000000 0.2625000 0.0000000), wk = 0.0032362 k( 23) = ( 0.0000000 0.2750000 0.0000000), wk = 0.0032362 k( 24) = ( 0.0000000 0.2875000 0.0000000), wk = 0.0032362 k( 25) = ( 0.0000000 0.3000000 0.0000000), wk = 0.0032362 k( 26) = ( 0.0000000 0.3125000 0.0000000), wk = 0.0032362 k( 27) = ( 0.0000000 0.3250000 0.0000000), wk = 0.0032362 k( 28) = ( 0.0000000 0.3375000 0.0000000), wk = 0.0032362 k( 29) = ( 0.0000000 0.3500000 0.0000000), wk = 0.0032362 k( 30) = ( 0.0000000 0.3625000 0.0000000), wk = 0.0032362 k( 31) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0032362 k( 32) = ( 0.0000000 0.3875000 0.0000000), wk = 0.0032362 k( 33) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0032362 k( 34) = ( 0.0000000 0.4125000 0.0000000), wk = 0.0032362 k( 35) = ( 0.0000000 0.4250000 0.0000000), wk = 0.0032362 k( 36) = ( 0.0000000 0.4375000 0.0000000), wk = 0.0032362 k( 37) = ( 0.0000000 0.4500000 0.0000000), wk = 0.0032362 k( 38) = ( 0.0000000 0.4625000 0.0000000), wk = 0.0032362 k( 39) = ( 0.0000000 0.4750000 0.0000000), wk = 0.0032362 k( 40) = ( 0.0000000 0.4875000 0.0000000), wk = 0.0032362 k( 41) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0032362 k( 42) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0032362 k( 43) = ( 0.0125000 0.5000000 0.0000000), wk = 0.0032362 k( 44) = ( 0.0250000 0.5000000 0.0000000), wk = 0.0032362 k( 45) = ( 0.0375000 0.5000000 0.0000000), wk = 0.0032362 k( 46) = ( 0.0500000 0.5000000 0.0000000), wk = 0.0032362 k( 47) = ( 0.0625000 0.5000000 0.0000000), wk = 0.0032362 k( 48) = ( 0.0750000 0.5000000 0.0000000), wk = 0.0032362 k( 49) = ( 0.0875000 0.5000000 0.0000000), wk = 0.0032362 k( 50) = ( 0.1000000 0.5000000 0.0000000), wk = 0.0032362 k( 51) = ( 0.1125000 0.5000000 0.0000000), wk = 0.0032362 k( 52) = ( 0.1250000 0.5000000 0.0000000), wk = 0.0032362 k( 53) = ( 0.1375000 0.5000000 0.0000000), wk = 0.0032362 k( 54) = ( 0.1500000 0.5000000 0.0000000), wk = 0.0032362 k( 55) = ( 0.1625000 0.5000000 0.0000000), wk = 0.0032362 k( 56) = ( 0.1750000 0.5000000 0.0000000), wk = 0.0032362 k( 57) = ( 0.1875000 0.5000000 0.0000000), wk = 0.0032362 k( 58) = ( 0.2000000 0.5000000 0.0000000), wk = 0.0032362 k( 59) = ( 0.2125000 0.5000000 0.0000000), wk = 0.0032362 k( 60) = ( 0.2250000 0.5000000 0.0000000), wk = 0.0032362 k( 61) = ( 0.2375000 0.5000000 0.0000000), wk = 0.0032362 k( 62) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0032362 k( 63) = ( 0.2625000 0.5000000 0.0000000), wk = 0.0032362 k( 64) = ( 0.2750000 0.5000000 0.0000000), wk = 0.0032362 k( 65) = ( 0.2875000 0.5000000 0.0000000), wk = 0.0032362 k( 66) = ( 0.3000000 0.5000000 -0.0000000), wk = 0.0032362 k( 67) = ( 0.3125000 0.5000000 0.0000000), wk = 0.0032362 k( 68) = ( 0.3250000 0.5000000 0.0000000), wk = 0.0032362 k( 69) = ( 0.3375000 0.5000000 0.0000000), wk = 0.0032362 k( 70) = ( 0.3500000 0.5000000 0.0000000), wk = 0.0032362 k( 71) = ( 0.3625000 0.5000000 0.0000000), wk = 0.0032362 k( 72) = ( 0.3750000 0.5000000 0.0000000), wk = 0.0032362 k( 73) = ( 0.3875000 0.5000000 0.0000000), wk = 0.0032362 k( 74) = ( 0.4000000 0.5000000 0.0000000), wk = 0.0032362 k( 75) = ( 0.4125000 0.5000000 0.0000000), wk = 0.0032362 k( 76) = ( 0.4250000 0.5000000 0.0000000), wk = 0.0032362 k( 77) = ( 0.4375000 0.5000000 0.0000000), wk = 0.0032362 k( 78) = ( 0.4500000 0.5000000 0.0000000), wk = 0.0032362 k( 79) = ( 0.4625000 0.5000000 0.0000000), wk = 0.0032362 k( 80) = ( 0.4750000 0.5000000 0.0000000), wk = 0.0032362 k( 81) = ( 0.4875000 0.5000000 0.0000000), wk = 0.0032362 k( 82) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0032362 k( 83) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0032362 k( 84) = ( 0.4912281 0.4912281 0.0000000), wk = 0.0032362 k( 85) = ( 0.4824561 0.4824561 0.0000000), wk = 0.0032362 k( 86) = ( 0.4736842 0.4736842 0.0000000), wk = 0.0032362 k( 87) = ( 0.4649123 0.4649123 0.0000000), wk = 0.0032362 k( 88) = ( 0.4561404 0.4561404 0.0000000), wk = 0.0032362 k( 89) = ( 0.4473684 0.4473684 0.0000000), wk = 0.0032362 k( 90) = ( 0.4385965 0.4385965 0.0000000), wk = 0.0032362 k( 91) = ( 0.4298246 0.4298246 0.0000000), wk = 0.0032362 k( 92) = ( 0.4210526 0.4210526 0.0000000), wk = 0.0032362 k( 93) = ( 0.4122807 0.4122807 0.0000000), wk = 0.0032362 k( 94) = ( 0.4035088 0.4035088 0.0000000), wk = 0.0032362 k( 95) = ( 0.3947368 0.3947368 0.0000000), wk = 0.0032362 k( 96) = ( 0.3859649 0.3859649 0.0000000), wk = 0.0032362 k( 97) = ( 0.3771930 0.3771930 0.0000000), wk = 0.0032362 k( 98) = ( 0.3684211 0.3684211 0.0000000), wk = 0.0032362 k( 99) = ( 0.3596491 0.3596491 0.0000000), wk = 0.0032362 k( 100) = ( 0.3508772 0.3508772 0.0000000), wk = 0.0032362 k( 101) = ( 0.3421053 0.3421053 0.0000000), wk = 0.0032362 k( 102) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0032362 k( 103) = ( 0.3245614 0.3245614 0.0000000), wk = 0.0032362 k( 104) = ( 0.3157895 0.3157895 0.0000000), wk = 0.0032362 k( 105) = ( 0.3070175 0.3070175 0.0000000), wk = 0.0032362 k( 106) = ( 0.2982456 0.2982456 0.0000000), wk = 0.0032362 k( 107) = ( 0.2894737 0.2894737 0.0000000), wk = 0.0032362 k( 108) = ( 0.2807018 0.2807018 0.0000000), wk = 0.0032362 k( 109) = ( 0.2719298 0.2719298 0.0000000), wk = 0.0032362 k( 110) = ( 0.2631579 0.2631579 0.0000000), wk = 0.0032362 k( 111) = ( 0.2543860 0.2543860 0.0000000), wk = 0.0032362 k( 112) = ( 0.2456140 0.2456140 0.0000000), wk = 0.0032362 k( 113) = ( 0.2368421 0.2368421 0.0000000), wk = 0.0032362 k( 114) = ( 0.2280702 0.2280702 0.0000000), wk = 0.0032362 k( 115) = ( 0.2192983 0.2192983 0.0000000), wk = 0.0032362 k( 116) = ( 0.2105263 0.2105263 0.0000000), wk = 0.0032362 k( 117) = ( 0.2017544 0.2017544 0.0000000), wk = 0.0032362 k( 118) = ( 0.1929825 0.1929825 0.0000000), wk = 0.0032362 k( 119) = ( 0.1842105 0.1842105 0.0000000), wk = 0.0032362 k( 120) = ( 0.1754386 0.1754386 0.0000000), wk = 0.0032362 k( 121) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0032362 k( 122) = ( 0.1578947 0.1578947 0.0000000), wk = 0.0032362 k( 123) = ( 0.1491228 0.1491228 0.0000000), wk = 0.0032362 k( 124) = ( 0.1403509 0.1403509 0.0000000), wk = 0.0032362 k( 125) = ( 0.1315790 0.1315790 0.0000000), wk = 0.0032362 k( 126) = ( 0.1228070 0.1228070 0.0000000), wk = 0.0032362 k( 127) = ( 0.1140351 0.1140351 0.0000000), wk = 0.0032362 k( 128) = ( 0.1052632 0.1052632 0.0000000), wk = 0.0032362 k( 129) = ( 0.0964912 0.0964912 0.0000000), wk = 0.0032362 k( 130) = ( 0.0877193 0.0877193 0.0000000), wk = 0.0032362 k( 131) = ( 0.0789474 0.0789474 0.0000000), wk = 0.0032362 k( 132) = ( 0.0701754 0.0701754 0.0000000), wk = 0.0032362 k( 133) = ( 0.0614035 0.0614035 0.0000000), wk = 0.0032362 k( 134) = ( 0.0526316 0.0526316 0.0000000), wk = 0.0032362 k( 135) = ( 0.0438597 0.0438597 0.0000000), wk = 0.0032362 k( 136) = ( 0.0350877 0.0350877 0.0000000), wk = 0.0032362 k( 137) = ( 0.0263158 0.0263158 0.0000000), wk = 0.0032362 k( 138) = ( 0.0175439 0.0175439 0.0000000), wk = 0.0032362 k( 139) = ( 0.0087719 0.0087719 0.0000000), wk = 0.0032362 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032362 k( 141) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032362 k( 142) = ( 0.0072464 0.0072464 0.0072464), wk = 0.0032362 k( 143) = ( 0.0144928 0.0144928 0.0144928), wk = 0.0032362 k( 144) = ( 0.0217391 0.0217391 0.0217391), wk = 0.0032362 k( 145) = ( 0.0289855 0.0289855 0.0289855), wk = 0.0032362 k( 146) = ( 0.0362319 0.0362319 0.0362319), wk = 0.0032362 k( 147) = ( 0.0434783 0.0434783 0.0434783), wk = 0.0032362 k( 148) = ( 0.0507246 0.0507246 0.0507246), wk = 0.0032362 k( 149) = ( 0.0579710 0.0579710 0.0579710), wk = 0.0032362 k( 150) = ( 0.0652174 0.0652174 0.0652174), wk = 0.0032362 k( 151) = ( 0.0724638 0.0724638 0.0724638), wk = 0.0032362 k( 152) = ( 0.0797101 0.0797101 0.0797101), wk = 0.0032362 k( 153) = ( 0.0869565 0.0869565 0.0869565), wk = 0.0032362 k( 154) = ( 0.0942029 0.0942029 0.0942029), wk = 0.0032362 k( 155) = ( 0.1014493 0.1014493 0.1014493), wk = 0.0032362 k( 156) = ( 0.1086957 0.1086957 0.1086957), wk = 0.0032362 k( 157) = ( 0.1159420 0.1159420 0.1159420), wk = 0.0032362 k( 158) = ( 0.1231884 0.1231884 0.1231884), wk = 0.0032362 k( 159) = ( 0.1304348 0.1304348 0.1304348), wk = 0.0032362 k( 160) = ( 0.1376812 0.1376812 0.1376812), wk = 0.0032362 k( 161) = ( 0.1449275 0.1449275 0.1449275), wk = 0.0032362 k( 162) = ( 0.1521739 0.1521739 0.1521739), wk = 0.0032362 k( 163) = ( 0.1594203 0.1594203 0.1594203), wk = 0.0032362 k( 164) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0032362 k( 165) = ( 0.1739130 0.1739130 0.1739130), wk = 0.0032362 k( 166) = ( 0.1811594 0.1811594 0.1811594), wk = 0.0032362 k( 167) = ( 0.1884058 0.1884058 0.1884058), wk = 0.0032362 k( 168) = ( 0.1956522 0.1956522 0.1956522), wk = 0.0032362 k( 169) = ( 0.2028986 0.2028986 0.2028986), wk = 0.0032362 k( 170) = ( 0.2101449 0.2101449 0.2101449), wk = 0.0032362 k( 171) = ( 0.2173913 0.2173913 0.2173913), wk = 0.0032362 k( 172) = ( 0.2246377 0.2246377 0.2246377), wk = 0.0032362 k( 173) = ( 0.2318841 0.2318841 0.2318841), wk = 0.0032362 k( 174) = ( 0.2391304 0.2391304 0.2391304), wk = 0.0032362 k( 175) = ( 0.2463768 0.2463768 0.2463768), wk = 0.0032362 k( 176) = ( 0.2536232 0.2536232 0.2536232), wk = 0.0032362 k( 177) = ( 0.2608696 0.2608696 0.2608696), wk = 0.0032362 k( 178) = ( 0.2681159 0.2681159 0.2681159), wk = 0.0032362 k( 179) = ( 0.2753623 0.2753623 0.2753623), wk = 0.0032362 k( 180) = ( 0.2826087 0.2826087 0.2826087), wk = 0.0032362 k( 181) = ( 0.2898551 0.2898551 0.2898551), wk = 0.0032362 k( 182) = ( 0.2971014 0.2971014 0.2971014), wk = 0.0032362 k( 183) = ( 0.3043478 0.3043478 0.3043478), wk = 0.0032362 k( 184) = ( 0.3115942 0.3115942 0.3115942), wk = 0.0032362 k( 185) = ( 0.3188406 0.3188406 0.3188406), wk = 0.0032362 k( 186) = ( 0.3260870 0.3260870 0.3260870), wk = 0.0032362 k( 187) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0032362 k( 188) = ( 0.3405797 0.3405797 0.3405797), wk = 0.0032362 k( 189) = ( 0.3478261 0.3478261 0.3478261), wk = 0.0032362 k( 190) = ( 0.3550725 0.3550725 0.3550725), wk = 0.0032362 k( 191) = ( 0.3623188 0.3623188 0.3623188), wk = 0.0032362 k( 192) = ( 0.3695652 0.3695652 0.3695652), wk = 0.0032362 k( 193) = ( 0.3768116 0.3768116 0.3768116), wk = 0.0032362 k( 194) = ( 0.3840580 0.3840580 0.3840580), wk = 0.0032362 k( 195) = ( 0.3913044 0.3913044 0.3913044), wk = 0.0032362 k( 196) = ( 0.3985507 0.3985507 0.3985507), wk = 0.0032362 k( 197) = ( 0.4057971 0.4057971 0.4057971), wk = 0.0032362 k( 198) = ( 0.4130435 0.4130435 0.4130435), wk = 0.0032362 k( 199) = ( 0.4202899 0.4202899 0.4202899), wk = 0.0032362 k( 200) = ( 0.4275362 0.4275362 0.4275362), wk = 0.0032362 k( 201) = ( 0.4347826 0.4347826 0.4347826), wk = 0.0032362 k( 202) = ( 0.4420290 0.4420290 0.4420290), wk = 0.0032362 k( 203) = ( 0.4492754 0.4492754 0.4492754), wk = 0.0032362 k( 204) = ( 0.4565217 0.4565217 0.4565217), wk = 0.0032362 k( 205) = ( 0.4637681 0.4637681 0.4637681), wk = 0.0032362 k( 206) = ( 0.4710145 0.4710145 0.4710145), wk = 0.0032362 k( 207) = ( 0.4782609 0.4782609 0.4782609), wk = 0.0032362 k( 208) = ( 0.4855073 0.4855073 0.4855073), wk = 0.0032362 k( 209) = ( 0.4927536 0.4927536 0.4927536), wk = 0.0032362 k( 210) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032362 k( 211) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032362 k( 212) = ( 0.4912281 0.5000000 0.4912281), wk = 0.0032362 k( 213) = ( 0.4824561 0.5000000 0.4824561), wk = 0.0032362 k( 214) = ( 0.4736842 0.5000000 0.4736842), wk = 0.0032362 k( 215) = ( 0.4649123 0.5000000 0.4649123), wk = 0.0032362 k( 216) = ( 0.4561404 0.5000000 0.4561404), wk = 0.0032362 k( 217) = ( 0.4473684 0.5000000 0.4473684), wk = 0.0032362 k( 218) = ( 0.4385965 0.5000000 0.4385965), wk = 0.0032362 k( 219) = ( 0.4298246 0.5000000 0.4298246), wk = 0.0032362 k( 220) = ( 0.4210526 0.5000000 0.4210526), wk = 0.0032362 k( 221) = ( 0.4122807 0.5000000 0.4122807), wk = 0.0032362 k( 222) = ( 0.4035088 0.5000000 0.4035088), wk = 0.0032362 k( 223) = ( 0.3947368 0.5000000 0.3947368), wk = 0.0032362 k( 224) = ( 0.3859649 0.5000000 0.3859649), wk = 0.0032362 k( 225) = ( 0.3771930 0.5000000 0.3771930), wk = 0.0032362 k( 226) = ( 0.3684211 0.5000000 0.3684211), wk = 0.0032362 k( 227) = ( 0.3596491 0.5000000 0.3596491), wk = 0.0032362 k( 228) = ( 0.3508772 0.5000000 0.3508772), wk = 0.0032362 k( 229) = ( 0.3421053 0.5000000 0.3421053), wk = 0.0032362 k( 230) = ( 0.3333333 0.5000000 0.3333333), wk = 0.0032362 k( 231) = ( 0.3245614 0.5000000 0.3245614), wk = 0.0032362 k( 232) = ( 0.3157895 0.5000000 0.3157895), wk = 0.0032362 k( 233) = ( 0.3070175 0.5000000 0.3070175), wk = 0.0032362 k( 234) = ( 0.2982456 0.5000000 0.2982456), wk = 0.0032362 k( 235) = ( 0.2894737 0.5000000 0.2894737), wk = 0.0032362 k( 236) = ( 0.2807018 0.5000000 0.2807018), wk = 0.0032362 k( 237) = ( 0.2719298 0.5000000 0.2719298), wk = 0.0032362 k( 238) = ( 0.2631579 0.5000000 0.2631579), wk = 0.0032362 k( 239) = ( 0.2543860 0.5000000 0.2543860), wk = 0.0032362 k( 240) = ( 0.2456140 0.5000000 0.2456140), wk = 0.0032362 k( 241) = ( 0.2368421 0.5000000 0.2368421), wk = 0.0032362 k( 242) = ( 0.2280702 0.5000000 0.2280702), wk = 0.0032362 k( 243) = ( 0.2192983 0.5000000 0.2192983), wk = 0.0032362 k( 244) = ( 0.2105263 0.5000000 0.2105263), wk = 0.0032362 k( 245) = ( 0.2017544 0.5000000 0.2017544), wk = 0.0032362 k( 246) = ( 0.1929825 0.5000000 0.1929825), wk = 0.0032362 k( 247) = ( 0.1842105 0.5000000 0.1842105), wk = 0.0032362 k( 248) = ( 0.1754386 0.5000000 0.1754386), wk = 0.0032362 k( 249) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0032362 k( 250) = ( 0.1578947 0.5000000 0.1578947), wk = 0.0032362 k( 251) = ( 0.1491228 0.5000000 0.1491228), wk = 0.0032362 k( 252) = ( 0.1403509 0.5000000 0.1403509), wk = 0.0032362 k( 253) = ( 0.1315790 0.5000000 0.1315790), wk = 0.0032362 k( 254) = ( 0.1228070 0.5000000 0.1228070), wk = 0.0032362 k( 255) = ( 0.1140351 0.5000000 0.1140351), wk = 0.0032362 k( 256) = ( 0.1052632 0.5000000 0.1052632), wk = 0.0032362 k( 257) = ( 0.0964912 0.5000000 0.0964912), wk = 0.0032362 k( 258) = ( 0.0877193 0.5000000 0.0877193), wk = 0.0032362 k( 259) = ( 0.0789474 0.5000000 0.0789474), wk = 0.0032362 k( 260) = ( 0.0701754 0.5000000 0.0701754), wk = 0.0032362 k( 261) = ( 0.0614035 0.5000000 0.0614035), wk = 0.0032362 k( 262) = ( 0.0526316 0.5000000 0.0526316), wk = 0.0032362 k( 263) = ( 0.0438597 0.5000000 0.0438597), wk = 0.0032362 k( 264) = ( 0.0350877 0.5000000 0.0350877), wk = 0.0032362 k( 265) = ( 0.0263158 0.5000000 0.0263158), wk = 0.0032362 k( 266) = ( 0.0175439 0.5000000 0.0175439), wk = 0.0032362 k( 267) = ( 0.0087719 0.5000000 0.0087719), wk = 0.0032362 k( 268) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0032362 k( 269) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0032362 k( 270) = ( 0.5000000 0.5000000 0.0125000), wk = 0.0032362 k( 271) = ( 0.5000000 0.5000000 0.0250000), wk = 0.0032362 k( 272) = ( 0.5000000 0.5000000 0.0375000), wk = 0.0032362 k( 273) = ( 0.5000000 0.5000000 0.0500000), wk = 0.0032362 k( 274) = ( 0.5000000 0.5000000 0.0625000), wk = 0.0032362 k( 275) = ( 0.5000000 0.5000000 0.0750000), wk = 0.0032362 k( 276) = ( 0.5000000 0.5000000 0.0875000), wk = 0.0032362 k( 277) = ( 0.5000000 0.5000000 0.1000000), wk = 0.0032362 k( 278) = ( 0.5000000 0.5000000 0.1125000), wk = 0.0032362 k( 279) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0032362 k( 280) = ( 0.5000000 0.5000000 0.1375000), wk = 0.0032362 k( 281) = ( 0.5000000 0.5000000 0.1500000), wk = 0.0032362 k( 282) = ( 0.5000000 0.5000000 0.1625000), wk = 0.0032362 k( 283) = ( 0.5000000 0.5000000 0.1750000), wk = 0.0032362 k( 284) = ( 0.5000000 0.5000000 0.1875000), wk = 0.0032362 k( 285) = ( 0.5000000 0.5000000 0.2000000), wk = 0.0032362 k( 286) = ( 0.5000000 0.5000000 0.2125000), wk = 0.0032362 k( 287) = ( 0.5000000 0.5000000 0.2250000), wk = 0.0032362 k( 288) = ( 0.5000000 0.5000000 0.2375000), wk = 0.0032362 k( 289) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0032362 k( 290) = ( 0.5000000 0.5000000 0.2625000), wk = 0.0032362 k( 291) = ( 0.5000000 0.5000000 0.2750000), wk = 0.0032362 k( 292) = ( 0.5000000 0.5000000 0.2875000), wk = 0.0032362 k( 293) = ( 0.5000000 0.5000000 0.3000000), wk = 0.0032362 k( 294) = ( 0.5000000 0.5000000 0.3125000), wk = 0.0032362 k( 295) = ( 0.5000000 0.5000000 0.3250000), wk = 0.0032362 k( 296) = ( 0.5000000 0.5000000 0.3375000), wk = 0.0032362 k( 297) = ( 0.5000000 0.5000000 0.3500000), wk = 0.0032362 k( 298) = ( 0.5000000 0.5000000 0.3625000), wk = 0.0032362 k( 299) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0032362 k( 300) = ( 0.5000000 0.5000000 0.3875000), wk = 0.0032362 k( 301) = ( 0.5000000 0.5000000 0.4000000), wk = 0.0032362 k( 302) = ( 0.5000000 0.5000000 0.4125000), wk = 0.0032362 k( 303) = ( 0.5000000 0.5000000 0.4250000), wk = 0.0032362 k( 304) = ( 0.5000000 0.5000000 0.4375000), wk = 0.0032362 k( 305) = ( 0.5000000 0.5000000 0.4500000), wk = 0.0032362 k( 306) = ( 0.5000000 0.5000000 0.4625000), wk = 0.0032362 k( 307) = ( 0.5000000 0.5000000 0.4750000), wk = 0.0032362 k( 308) = ( 0.5000000 0.5000000 0.4875000), wk = 0.0032362 k( 309) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032362 Dense grid: 63317 G-vectors FFT dimensions: ( 50, 50, 50) Smooth grid: 18037 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 132, 52) NL pseudopotentials 0.12 Mb ( 66, 124) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1761) G-vector shells 0.00 Mb ( 394) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.42 Mb ( 132, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.20 Mb ( 124, 2, 52) The potential is recalculated from file : ./PtO2.save/charge-density.dat Starting wfc are 68 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.0 secs Computing kpt #: 2 total cpu time spent up to now is 2.4 secs Computing kpt #: 3 total cpu time spent up to now is 2.8 secs Computing kpt #: 4 total cpu time spent up to now is 3.3 secs Computing kpt #: 5 total cpu time spent up to now is 3.7 secs Computing kpt #: 6 total cpu time spent up to now is 4.2 secs Computing kpt #: 7 total cpu time spent up to now is 4.6 secs Computing kpt #: 8 total cpu time spent up to now is 5.0 secs Computing kpt #: 9 total cpu time spent up to now is 5.5 secs Computing kpt #: 10 total cpu time spent up to now is 5.9 secs Computing kpt #: 11 total cpu time spent up to now is 6.3 secs Computing kpt #: 12 total cpu time spent up to now is 6.8 secs Computing kpt #: 13 total cpu time spent up to now is 7.2 secs Computing kpt #: 14 total cpu time spent up to now is 7.7 secs Computing kpt #: 15 total cpu time spent up to now is 8.1 secs Computing kpt #: 16 total cpu time spent up to now is 8.6 secs Computing kpt #: 17 total cpu time spent up to now is 9.0 secs Computing kpt #: 18 total cpu time spent up to now is 9.4 secs Computing kpt #: 19 total cpu time spent up to now is 9.8 secs Computing kpt #: 20 total cpu time spent up to now is 10.2 secs Computing kpt #: 21 total cpu time spent up to now is 10.7 secs Computing kpt #: 22 total cpu time spent up to now is 11.1 secs Computing kpt #: 23 total cpu time spent up to now is 11.5 secs Computing kpt #: 24 total cpu time spent up to now is 11.9 secs Computing kpt #: 25 total cpu time spent up to now is 12.3 secs Computing kpt #: 26 total cpu time spent up to now is 12.7 secs Computing kpt #: 27 total cpu time spent up to now is 13.1 secs Computing kpt #: 28 total cpu time spent up to now is 13.5 secs Computing kpt #: 29 total cpu time spent up to now is 13.9 secs Computing kpt #: 30 total cpu time spent up to now is 14.3 secs Computing kpt #: 31 total cpu time spent up to now is 14.7 secs Computing kpt #: 32 total cpu time spent up to now is 15.0 secs Computing kpt #: 33 total cpu time spent up to now is 15.4 secs Computing kpt #: 34 total cpu time spent up to now is 15.7 secs Computing kpt #: 35 total cpu time spent up to now is 16.1 secs Computing kpt #: 36 total cpu time spent up to now is 16.5 secs Computing kpt #: 37 total cpu time spent up to now is 16.8 secs Computing kpt #: 38 total cpu time spent up to now is 17.2 secs Computing kpt #: 39 total cpu time spent up to now is 17.5 secs Computing kpt #: 40 total cpu time spent up to now is 17.9 secs Computing kpt #: 41 total cpu time spent up to now is 18.2 secs Computing kpt #: 42 total cpu time spent up to now is 18.6 secs Computing kpt #: 43 total cpu time spent up to now is 18.9 secs Computing kpt #: 44 total cpu time spent up to now is 19.3 secs Computing kpt #: 45 total cpu time spent up to now is 19.6 secs Computing kpt #: 46 total cpu time spent up to now is 20.0 secs Computing kpt #: 47 total cpu time spent up to now is 20.4 secs Computing kpt #: 48 total cpu time spent up to now is 20.7 secs Computing kpt #: 49 total cpu time spent up to now is 21.1 secs Computing kpt #: 50 total cpu time spent up to now is 21.4 secs Computing kpt #: 51 total cpu time spent up to now is 21.8 secs Computing kpt #: 52 total cpu time spent up to now is 22.1 secs Computing kpt #: 53 total cpu time spent up to now is 22.5 secs Computing kpt #: 54 total cpu time spent up to now is 22.9 secs Computing kpt #: 55 total cpu time spent up to now is 23.2 secs Computing kpt #: 56 total cpu time spent up to now is 23.6 secs Computing kpt #: 57 total cpu time spent up to now is 23.9 secs Computing kpt #: 58 total cpu time spent up to now is 24.3 secs Computing kpt #: 59 total cpu time spent up to now is 24.7 secs Computing kpt #: 60 total cpu time spent up to now is 25.0 secs Computing kpt #: 61 total cpu time spent up to now is 25.4 secs Computing kpt #: 62 total cpu time spent up to now is 25.7 secs Computing kpt #: 63 total cpu time spent up to now is 26.1 secs Computing kpt #: 64 total cpu time spent up to now is 26.4 secs Computing kpt #: 65 total cpu time spent up to now is 26.8 secs Computing kpt #: 66 total cpu time spent up to now is 27.1 secs Computing kpt #: 67 total cpu time spent up to now is 27.5 secs Computing kpt #: 68 total cpu time spent up to now is 27.8 secs Computing kpt #: 69 total cpu time spent up to now is 28.2 secs Computing kpt #: 70 total cpu time spent up to now is 28.5 secs Computing kpt #: 71 total cpu time spent up to now is 28.9 secs Computing kpt #: 72 total cpu time spent up to now is 29.2 secs Computing kpt #: 73 total cpu time spent up to now is 29.6 secs Computing kpt #: 74 total cpu time spent up to now is 29.9 secs Computing kpt #: 75 total cpu time spent up to now is 30.3 secs Computing kpt #: 76 total cpu time spent up to now is 30.6 secs Computing kpt #: 77 total cpu time spent up to now is 31.0 secs Computing kpt #: 78 total cpu time spent up to now is 31.3 secs Computing kpt #: 79 total cpu time spent up to now is 31.7 secs Computing kpt #: 80 total cpu time spent up to now is 32.0 secs Computing kpt #: 81 total cpu time spent up to now is 32.4 secs Computing kpt #: 82 total cpu time spent up to now is 32.7 secs Computing kpt #: 83 total cpu time spent up to now is 33.1 secs Computing kpt #: 84 total cpu time spent up to now is 33.4 secs Computing kpt #: 85 total cpu time spent up to now is 33.8 secs Computing kpt #: 86 total cpu time spent up to now is 34.1 secs Computing kpt #: 87 total cpu time spent up to now is 34.5 secs Computing kpt #: 88 total cpu time spent up to now is 34.8 secs Computing kpt #: 89 total cpu time spent up to now is 35.2 secs Computing kpt #: 90 total cpu time spent up to now is 35.5 secs Computing kpt #: 91 total cpu time spent up to now is 35.9 secs Computing kpt #: 92 total cpu time spent up to now is 36.2 secs Computing kpt #: 93 total cpu time spent up to now is 36.6 secs Computing kpt #: 94 total cpu time spent up to now is 36.9 secs Computing kpt #: 95 total cpu time spent up to now is 37.3 secs Computing kpt #: 96 total cpu time spent up to now is 37.6 secs Computing kpt #: 97 total cpu time spent up to now is 38.0 secs Computing kpt #: 98 total cpu time spent up to now is 38.3 secs Computing kpt #: 99 total cpu time spent up to now is 38.7 secs Computing kpt #: 100 total cpu time spent up to now is 39.0 secs Computing kpt #: 101 total cpu time spent up to now is 39.4 secs Computing kpt #: 102 total cpu time spent up to now is 39.7 secs Computing kpt #: 103 total cpu time spent up to now is 40.1 secs Computing kpt #: 104 total cpu time spent up to now is 40.4 secs Computing kpt #: 105 total cpu time spent up to now is 40.8 secs Computing kpt #: 106 total cpu time spent up to now is 41.1 secs Computing kpt #: 107 total cpu time spent up to now is 41.5 secs Computing kpt #: 108 total cpu time spent up to now is 41.9 secs Computing kpt #: 109 total cpu time spent up to now is 42.2 secs Computing kpt #: 110 total cpu time spent up to now is 42.6 secs Computing kpt #: 111 total cpu time spent up to now is 43.0 secs Computing kpt #: 112 total cpu time spent up to now is 43.4 secs Computing kpt #: 113 total cpu time spent up to now is 43.8 secs Computing kpt #: 114 total cpu time spent up to now is 44.2 secs Computing kpt #: 115 total cpu time spent up to now is 44.6 secs Computing kpt #: 116 total cpu time spent up to now is 45.1 secs Computing kpt #: 117 total cpu time spent up to now is 45.5 secs Computing kpt #: 118 total cpu time spent up to now is 46.0 secs Computing kpt #: 119 total cpu time spent up to now is 46.4 secs Computing kpt #: 120 total cpu time spent up to now is 46.8 secs Computing kpt #: 121 total cpu time spent up to now is 47.2 secs Computing kpt #: 122 total cpu time spent up to now is 47.6 secs Computing kpt #: 123 total cpu time spent up to now is 48.0 secs Computing kpt #: 124 total cpu time spent up to now is 48.4 secs Computing kpt #: 125 total cpu time spent up to now is 48.8 secs Computing kpt #: 126 total cpu time spent up to now is 49.2 secs Computing kpt #: 127 total cpu time spent up to now is 49.6 secs Computing kpt #: 128 total cpu time spent up to now is 50.0 secs Computing kpt #: 129 total cpu time spent up to now is 50.4 secs Computing kpt #: 130 total cpu time spent up to now is 50.8 secs Computing kpt #: 131 total cpu time spent up to now is 51.3 secs Computing kpt #: 132 total cpu time spent up to now is 51.7 secs Computing kpt #: 133 total cpu time spent up to now is 52.1 secs Computing kpt #: 134 total cpu time spent up to now is 52.5 secs Computing kpt #: 135 total cpu time spent up to now is 53.0 secs Computing kpt #: 136 total cpu time spent up to now is 53.4 secs Computing kpt #: 137 total cpu time spent up to now is 53.8 secs Computing kpt #: 138 total cpu time spent up to now is 54.3 secs Computing kpt #: 139 total cpu time spent up to now is 54.7 secs Computing kpt #: 140 total cpu time spent up to now is 55.1 secs Computing kpt #: 141 total cpu time spent up to now is 55.5 secs Computing kpt #: 142 total cpu time spent up to now is 55.9 secs Computing kpt #: 143 total cpu time spent up to now is 56.3 secs Computing kpt #: 144 total cpu time spent up to now is 56.8 secs Computing kpt #: 145 total cpu time spent up to now is 57.2 secs Computing kpt #: 146 total cpu time spent up to now is 57.6 secs Computing kpt #: 147 total cpu time spent up to now is 58.1 secs Computing kpt #: 148 total cpu time spent up to now is 58.5 secs Computing kpt #: 149 total cpu time spent up to now is 58.9 secs Computing kpt #: 150 total cpu time spent up to now is 59.4 secs Computing kpt #: 151 total cpu time spent up to now is 59.8 secs Computing kpt #: 152 total cpu time spent up to now is 60.3 secs Computing kpt #: 153 total cpu time spent up to now is 60.8 secs Computing kpt #: 154 total cpu time spent up to now is 61.2 secs Computing kpt #: 155 total cpu time spent up to now is 61.7 secs Computing kpt #: 156 total cpu time spent up to now is 62.2 secs Computing kpt #: 157 total cpu time spent up to now is 62.6 secs Computing kpt #: 158 total cpu time spent up to now is 63.1 secs Computing kpt #: 159 total cpu time spent up to now is 63.5 secs Computing kpt #: 160 total cpu time spent up to now is 64.0 secs Computing kpt #: 161 total cpu time spent up to now is 64.5 secs Computing kpt #: 162 total cpu time spent up to now is 64.9 secs Computing kpt #: 163 total cpu time spent up to now is 65.4 secs Computing kpt #: 164 total cpu time spent up to now is 65.8 secs Computing kpt #: 165 total cpu time spent up to now is 66.2 secs Computing kpt #: 166 total cpu time spent up to now is 66.6 secs Computing kpt #: 167 total cpu time spent up to now is 67.0 secs Computing kpt #: 168 total cpu time spent up to now is 67.4 secs Computing kpt #: 169 total cpu time spent up to now is 67.8 secs Computing kpt #: 170 total cpu time spent up to now is 68.2 secs Computing kpt #: 171 total cpu time spent up to now is 68.5 secs Computing kpt #: 172 total cpu time spent up to now is 68.9 secs Computing kpt #: 173 total cpu time spent up to now is 69.3 secs Computing kpt #: 174 total cpu time spent up to now is 69.6 secs Computing kpt #: 175 total cpu time spent up to now is 70.0 secs Computing kpt #: 176 total cpu time spent up to now is 70.3 secs Computing kpt #: 177 total cpu time spent up to now is 70.7 secs Computing kpt #: 178 total cpu time spent up to now is 71.1 secs Computing kpt #: 179 total cpu time spent up to now is 71.4 secs Computing kpt #: 180 total cpu time spent up to now is 71.8 secs Computing kpt #: 181 total cpu time spent up to now is 72.1 secs Computing kpt #: 182 total cpu time spent up to now is 72.5 secs Computing kpt #: 183 total cpu time spent up to now is 72.8 secs Computing kpt #: 184 total cpu time spent up to now is 73.2 secs Computing kpt #: 185 total cpu time spent up to now is 73.5 secs Computing kpt #: 186 total cpu time spent up to now is 73.9 secs Computing kpt #: 187 total cpu time spent up to now is 74.3 secs Computing kpt #: 188 total cpu time spent up to now is 74.6 secs Computing kpt #: 189 total cpu time spent up to now is 75.0 secs Computing kpt #: 190 total cpu time spent up to now is 75.3 secs Computing kpt #: 191 total cpu time spent up to now is 75.7 secs Computing kpt #: 192 total cpu time spent up to now is 76.0 secs Computing kpt #: 193 total cpu time spent up to now is 76.4 secs Computing kpt #: 194 total cpu time spent up to now is 76.7 secs Computing kpt #: 195 total cpu time spent up to now is 77.1 secs Computing kpt #: 196 total cpu time spent up to now is 77.4 secs Computing kpt #: 197 total cpu time spent up to now is 77.8 secs Computing kpt #: 198 total cpu time spent up to now is 78.1 secs Computing kpt #: 199 total cpu time spent up to now is 78.5 secs Computing kpt #: 200 total cpu time spent up to now is 78.8 secs Computing kpt #: 201 total cpu time spent up to now is 79.1 secs Computing kpt #: 202 total cpu time spent up to now is 79.5 secs Computing kpt #: 203 total cpu time spent up to now is 79.8 secs Computing kpt #: 204 total cpu time spent up to now is 80.2 secs Computing kpt #: 205 total cpu time spent up to now is 80.5 secs Computing kpt #: 206 total cpu time spent up to now is 80.8 secs Computing kpt #: 207 total cpu time spent up to now is 81.2 secs Computing kpt #: 208 total cpu time spent up to now is 81.5 secs Computing kpt #: 209 total cpu time spent up to now is 81.8 secs Computing kpt #: 210 total cpu time spent up to now is 82.1 secs Computing kpt #: 211 total cpu time spent up to now is 82.5 secs Computing kpt #: 212 total cpu time spent up to now is 82.8 secs Computing kpt #: 213 total cpu time spent up to now is 83.1 secs Computing kpt #: 214 total cpu time spent up to now is 83.4 secs Computing kpt #: 215 total cpu time spent up to now is 83.8 secs Computing kpt #: 216 total cpu time spent up to now is 84.1 secs Computing kpt #: 217 total cpu time spent up to now is 84.5 secs Computing kpt #: 218 total cpu time spent up to now is 84.8 secs Computing kpt #: 219 total cpu time spent up to now is 85.1 secs Computing kpt #: 220 total cpu time spent up to now is 85.5 secs Computing kpt #: 221 total cpu time spent up to now is 85.8 secs Computing kpt #: 222 total cpu time spent up to now is 86.2 secs Computing kpt #: 223 total cpu time spent up to now is 86.5 secs Computing kpt #: 224 total cpu time spent up to now is 86.9 secs Computing kpt #: 225 total cpu time spent up to now is 87.2 secs Computing kpt #: 226 total cpu time spent up to now is 87.6 secs Computing kpt #: 227 total cpu time spent up to now is 87.9 secs Computing kpt #: 228 total cpu time spent up to now is 88.3 secs Computing kpt #: 229 total cpu time spent up to now is 88.6 secs Computing kpt #: 230 total cpu time spent up to now is 89.0 secs Computing kpt #: 231 total cpu time spent up to now is 89.3 secs Computing kpt #: 232 total cpu time spent up to now is 89.7 secs Computing kpt #: 233 total cpu time spent up to now is 90.0 secs Computing kpt #: 234 total cpu time spent up to now is 90.4 secs Computing kpt #: 235 total cpu time spent up to now is 90.7 secs Computing kpt #: 236 total cpu time spent up to now is 91.1 secs Computing kpt #: 237 total cpu time spent up to now is 91.4 secs Computing kpt #: 238 total cpu time spent up to now is 91.8 secs Computing kpt #: 239 total cpu time spent up to now is 92.1 secs Computing kpt #: 240 total cpu time spent up to now is 92.5 secs Computing kpt #: 241 total cpu time spent up to now is 92.9 secs Computing kpt #: 242 total cpu time spent up to now is 93.2 secs Computing kpt #: 243 total cpu time spent up to now is 93.6 secs Computing kpt #: 244 total cpu time spent up to now is 93.9 secs Computing kpt #: 245 total cpu time spent up to now is 94.3 secs Computing kpt #: 246 total cpu time spent up to now is 94.6 secs Computing kpt #: 247 total cpu time spent up to now is 95.0 secs Computing kpt #: 248 total cpu time spent up to now is 95.3 secs Computing kpt #: 249 total cpu time spent up to now is 95.7 secs Computing kpt #: 250 total cpu time spent up to now is 96.1 secs Computing kpt #: 251 total cpu time spent up to now is 96.4 secs Computing kpt #: 252 total cpu time spent up to now is 96.8 secs Computing kpt #: 253 total cpu time spent up to now is 97.3 secs Computing kpt #: 254 total cpu time spent up to now is 97.8 secs Computing kpt #: 255 total cpu time spent up to now is 98.3 secs Computing kpt #: 256 total cpu time spent up to now is 98.7 secs Computing kpt #: 257 total cpu time spent up to now is 99.0 secs Computing kpt #: 258 total cpu time spent up to now is 99.4 secs Computing kpt #: 259 total cpu time spent up to now is 99.7 secs Computing kpt #: 260 total cpu time spent up to now is 100.1 secs Computing kpt #: 261 total cpu time spent up to now is 100.4 secs Computing kpt #: 262 total cpu time spent up to now is 100.8 secs Computing kpt #: 263 total cpu time spent up to now is 101.2 secs Computing kpt #: 264 total cpu time spent up to now is 101.5 secs Computing kpt #: 265 total cpu time spent up to now is 101.9 secs Computing kpt #: 266 total cpu time spent up to now is 102.2 secs Computing kpt #: 267 total cpu time spent up to now is 102.6 secs Computing kpt #: 268 total cpu time spent up to now is 102.9 secs Computing kpt #: 269 total cpu time spent up to now is 103.3 secs Computing kpt #: 270 total cpu time spent up to now is 103.6 secs Computing kpt #: 271 total cpu time spent up to now is 104.0 secs Computing kpt #: 272 total cpu time spent up to now is 104.3 secs Computing kpt #: 273 total cpu time spent up to now is 104.7 secs Computing kpt #: 274 total cpu time spent up to now is 105.0 secs Computing kpt #: 275 total cpu time spent up to now is 105.4 secs Computing kpt #: 276 total cpu time spent up to now is 105.7 secs Computing kpt #: 277 total cpu time spent up to now is 106.1 secs Computing kpt #: 278 total cpu time spent up to now is 106.4 secs Computing kpt #: 279 total cpu time spent up to now is 106.8 secs Computing kpt #: 280 total cpu time spent up to now is 107.2 secs Computing kpt #: 281 total cpu time spent up to now is 107.5 secs Computing kpt #: 282 total cpu time spent up to now is 107.9 secs Computing kpt #: 283 total cpu time spent up to now is 108.2 secs Computing kpt #: 284 total cpu time spent up to now is 108.6 secs Computing kpt #: 285 total cpu time spent up to now is 109.1 secs Computing kpt #: 286 total cpu time spent up to now is 109.5 secs Computing kpt #: 287 total cpu time spent up to now is 109.8 secs Computing kpt #: 288 total cpu time spent up to now is 110.2 secs Computing kpt #: 289 total cpu time spent up to now is 110.5 secs Computing kpt #: 290 total cpu time spent up to now is 110.9 secs Computing kpt #: 291 total cpu time spent up to now is 111.2 secs Computing kpt #: 292 total cpu time spent up to now is 111.6 secs Computing kpt #: 293 total cpu time spent up to now is 111.9 secs Computing kpt #: 294 total cpu time spent up to now is 112.3 secs Computing kpt #: 295 total cpu time spent up to now is 112.6 secs Computing kpt #: 296 total cpu time spent up to now is 113.0 secs Computing kpt #: 297 total cpu time spent up to now is 113.3 secs Computing kpt #: 298 total cpu time spent up to now is 113.7 secs Computing kpt #: 299 total cpu time spent up to now is 114.0 secs Computing kpt #: 300 total cpu time spent up to now is 114.5 secs Computing kpt #: 301 total cpu time spent up to now is 114.8 secs Computing kpt #: 302 total cpu time spent up to now is 115.1 secs Computing kpt #: 303 total cpu time spent up to now is 115.5 secs Computing kpt #: 304 total cpu time spent up to now is 115.8 secs Computing kpt #: 305 total cpu time spent up to now is 116.1 secs Computing kpt #: 306 total cpu time spent up to now is 116.5 secs Computing kpt #: 307 total cpu time spent up to now is 116.8 secs Computing kpt #: 308 total cpu time spent up to now is 117.1 secs Computing kpt #: 309 total cpu time spent up to now is 117.4 secs ethr = 2.27E-08, avg # of iterations = 17.1 total cpu time spent up to now is 117.4 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2301 PWs) bands (ev): -9.2433 -9.2433 -7.9074 -7.9074 -7.5391 -7.5391 -7.5391 -7.5391 2.0859 2.0859 2.0859 2.0859 2.2425 2.2425 2.8900 2.8900 2.8900 2.8900 3.3242 3.3242 7.8131 7.8131 7.8131 7.8131 8.4374 8.4374 8.4541 8.4541 8.4541 8.4541 8.5445 8.5445 9.1770 9.1770 9.1770 9.1770 9.4392 9.4392 9.4392 9.4392 9.5141 9.5141 14.2680 14.2680 14.2680 14.2680 15.4968 15.4968 17.6770 17.6770 17.7422 17.7422 k = 0.0000 0.0125-0.0000 ( 2301 PWs) bands (ev): -9.2427 -9.2427 -7.9075 -7.9075 -7.5395 -7.5395 -7.5393 -7.5393 2.0858 2.0858 2.0860 2.0860 2.2425 2.2425 2.8908 2.8908 2.8910 2.8910 3.3229 3.3229 7.7976 7.7976 7.8087 7.8087 8.4386 8.4386 8.4518 8.4518 8.4622 8.4622 8.5463 8.5463 9.1703 9.1703 9.1737 9.1737 9.4461 9.4461 9.4515 9.4515 9.5214 9.5214 14.2667 14.2667 14.2673 14.2673 15.4996 15.4996 17.6736 17.6736 17.7379 17.7379 k = 0.0000 0.0250-0.0000 ( 2289 PWs) bands (ev): -9.2407 -9.2407 -7.9078 -7.9078 -7.5407 -7.5407 -7.5398 -7.5398 2.0858 2.0858 2.0866 2.0866 2.2424 2.2424 2.8933 2.8933 2.8941 2.8941 3.3190 3.3190 7.7548 7.7548 7.7958 7.7958 8.4266 8.4266 8.4444 8.4444 8.4988 8.4988 8.5520 8.5520 9.1535 9.1535 9.1651 9.1651 9.4647 9.4647 9.4851 9.4851 9.5440 9.5440 14.2627 14.2627 14.2653 14.2653 15.5082 15.5082 17.6635 17.6635 17.7250 17.7250 k = 0.0000 0.0375-0.0000 ( 2281 PWs) bands (ev): -9.2374 -9.2374 -7.9083 -7.9083 -7.5427 -7.5427 -7.5406 -7.5406 2.0857 2.0857 2.0874 2.0874 2.2424 2.2424 2.8975 2.8975 2.8990 2.8990 3.3127 3.3127 7.6922 7.6922 7.7751 7.7751 8.4042 8.4042 8.4311 8.4311 8.5544 8.5544 8.5614 8.5614 9.1335 9.1335 9.1536 9.1536 9.4909 9.4909 9.5333 9.5333 9.5823 9.5823 14.2561 14.2561 14.2620 14.2620 15.5224 15.5224 17.6464 17.6464 17.7035 17.7035 k = 0.0000 0.0500-0.0000 ( 2273 PWs) bands (ev): -9.2329 -9.2329 -7.9090 -7.9090 -7.5455 -7.5455 -7.5418 -7.5418 2.0855 2.0855 2.0886 2.0886 2.2423 2.2423 2.9034 2.9034 2.9058 2.9058 3.3042 3.3042 7.6168 7.6168 7.7476 7.7476 8.3747 8.3747 8.4117 8.4117 8.5737 8.5737 8.6204 8.6204 9.1149 9.1149 9.1412 9.1412 9.5227 9.5227 9.5914 9.5914 9.6349 9.6349 14.2469 14.2469 14.2573 14.2573 15.5421 15.5421 17.6223 17.6223 17.6739 17.6739 k = 0.0000 0.0625-0.0000 ( 2273 PWs) bands (ev): -9.2270 -9.2270 -7.9100 -7.9100 -7.5491 -7.5491 -7.5434 -7.5434 2.0852 2.0852 2.0900 2.0900 2.2421 2.2421 2.9110 2.9110 2.9141 2.9141 3.2938 3.2938 7.5331 7.5331 7.7143 7.7143 8.3399 8.3399 8.3866 8.3866 8.5873 8.5873 8.6916 8.6916 9.1008 9.1008 9.1291 9.1291 9.5600 9.5600 9.6568 9.6568 9.6989 9.6989 14.2350 14.2350 14.2514 14.2514 15.5673 15.5673 17.5908 17.5908 17.6361 17.6361 k = 0.0000 0.0750-0.0000 ( 2273 PWs) bands (ev): -9.2199 -9.2199 -7.9112 -7.9112 -7.5535 -7.5535 -7.5454 -7.5454 2.0849 2.0849 2.0918 2.0918 2.2420 2.2420 2.9203 2.9203 2.9235 2.9235 3.2820 3.2820 7.4440 7.4440 7.6760 7.6760 8.3014 8.3014 8.3566 8.3566 8.6005 8.6005 8.7644 8.7644 9.0929 9.0929 9.1186 9.1186 9.6033 9.6033 9.7278 9.7278 9.7719 9.7719 14.2206 14.2206 14.2444 14.2444 15.5979 15.5979 17.5522 17.5522 17.5907 17.5907 k = 0.0000 0.0875-0.0000 ( 2269 PWs) bands (ev): -9.2115 -9.2115 -7.9127 -7.9127 -7.5586 -7.5586 -7.5476 -7.5476 2.0845 2.0845 2.0938 2.0938 2.2418 2.2418 2.9313 2.9313 2.9337 2.9337 3.2697 3.2697 7.3513 7.3513 7.6337 7.6337 8.2606 8.2606 8.3226 8.3226 8.6117 8.6117 8.8353 8.8353 9.0920 9.0920 9.1114 9.1114 9.6525 9.6525 9.8035 9.8035 9.8520 9.8520 14.2036 14.2036 14.2363 14.2363 15.6337 15.6337 17.5065 17.5065 17.5380 17.5380 k = 0.0000 0.1000-0.0000 ( 2265 PWs) bands (ev): -9.2018 -9.2018 -7.9145 -7.9145 -7.5644 -7.5644 -7.5502 -7.5502 2.0839 2.0839 2.0960 2.0960 2.2417 2.2417 2.9437 2.9437 2.9441 2.9441 3.2578 3.2578 7.2562 7.2562 7.5879 7.5879 8.2186 8.2186 8.2856 8.2856 8.6195 8.6195 8.8991 8.8991 9.0985 9.0985 9.1116 9.1116 9.7077 9.7077 9.8834 9.8834 9.9379 9.9379 14.1840 14.1840 14.2273 14.2273 15.6745 15.6745 17.4541 17.4541 17.4783 17.4783 k = 0.0000 0.1125-0.0000 ( 2261 PWs) bands (ev): -9.1909 -9.1909 -7.9166 -7.9166 -7.5708 -7.5708 -7.5531 -7.5531 2.0832 2.0832 2.0985 2.0985 2.2416 2.2416 2.9522 2.9522 2.9587 2.9587 3.2476 3.2476 7.1593 7.1593 7.5389 7.5389 8.1763 8.1763 8.2464 8.2464 8.6234 8.6234 8.9462 8.9462 9.1123 9.1123 9.1280 9.1280 9.7683 9.7683 9.9670 9.9670 10.0287 10.0287 14.1620 14.1620 14.2176 14.2176 15.7200 15.7200 17.3953 17.3953 17.4121 17.4121 k = 0.0000 0.1250-0.0000 ( 2269 PWs) bands (ev): -9.1788 -9.1788 -7.9191 -7.9191 -7.5779 -7.5779 -7.5563 -7.5563 2.0823 2.0823 2.1010 2.1010 2.2414 2.2414 2.9578 2.9578 2.9751 2.9751 3.2411 3.2411 7.0613 7.0613 7.4870 7.4870 8.1344 8.1344 8.2060 8.2060 8.6232 8.6232 8.9678 8.9678 9.1327 9.1327 9.1689 9.1689 9.8341 9.8341 10.0542 10.0542 10.1236 10.1236 14.1374 14.1374 14.2072 14.2072 15.7701 15.7701 17.3305 17.3305 17.3397 17.3397 k = 0.0000 0.1375-0.0000 ( 2261 PWs) bands (ev): -9.1655 -9.1655 -7.9220 -7.9220 -7.5855 -7.5855 -7.5597 -7.5597 2.0813 2.0813 2.1037 2.1037 2.2413 2.2413 2.9588 2.9588 2.9934 2.9934 3.2401 3.2401 6.9625 6.9625 7.4325 7.4325 8.0934 8.0934 8.1652 8.1652 8.6189 8.6189 8.9689 8.9689 9.1589 9.1589 9.2291 9.2291 9.9045 9.9045 10.1445 10.1445 10.2221 10.2221 14.1103 14.1103 14.1964 14.1964 15.8245 15.8245 17.2602 17.2602 17.2618 17.2618 k = 0.0000 0.1500-0.0000 ( 2264 PWs) bands (ev): -9.1510 -9.1510 -7.9254 -7.9254 -7.5937 -7.5937 -7.5635 -7.5635 2.0801 2.0801 2.1064 2.1064 2.2413 2.2413 2.9537 2.9537 3.0135 3.0135 3.2463 3.2463 6.8633 6.8633 7.3753 7.3753 8.0537 8.0537 8.1248 8.1248 8.6112 8.6112 8.9592 8.9592 9.1899 9.1899 9.2987 9.2987 9.9789 9.9789 10.2379 10.2379 10.3238 10.3238 14.0809 14.0809 14.1853 14.1853 15.8827 15.8827 17.1786 17.1786 17.1848 17.1848 k = 0.0000 0.1625-0.0000 ( 2248 PWs) bands (ev): -9.1353 -9.1353 -7.9292 -7.9292 -7.6022 -7.6022 -7.5675 -7.5675 2.0788 2.0788 2.1092 2.1092 2.2412 2.2412 2.9421 2.9421 3.0355 3.0355 3.2603 3.2603 6.7639 6.7639 7.3154 7.3154 8.0157 8.0157 8.0854 8.0854 8.6004 8.6004 8.9440 8.9440 9.2249 9.2249 9.3723 9.3723 10.0567 10.0567 10.3341 10.3341 10.4283 10.4283 14.0490 14.0490 14.1743 14.1743 15.9444 15.9444 17.0907 17.0907 17.1046 17.1046 k = 0.0000 0.1750-0.0000 ( 2252 PWs) bands (ev): -9.1186 -9.1186 -7.9337 -7.9337 -7.6110 -7.6110 -7.5717 -7.5717 2.0773 2.0773 2.1119 2.1119 2.2412 2.2412 2.9245 2.9245 3.0594 3.0594 3.2818 3.2818 6.6643 6.6643 7.2529 7.2529 7.9796 7.9796 8.0475 8.0475 8.5870 8.5870 8.9255 8.9255 9.2631 9.2631 9.4475 9.4475 10.1375 10.1375 10.4330 10.4330 10.5353 10.5353 14.0147 14.0147 14.1635 14.1635 16.0090 16.0090 16.9984 16.9984 17.0201 17.0201 k = 0.0000 0.1875-0.0000 ( 2252 PWs) bands (ev): -9.1007 -9.1007 -7.9388 -7.9388 -7.6201 -7.6201 -7.5762 -7.5762 2.0756 2.0756 2.1147 2.1147 2.2412 2.2412 2.9021 2.9021 3.0852 3.0852 3.3100 3.3100 6.5649 6.5649 7.1876 7.1876 7.9457 7.9457 8.0118 8.0118 8.5714 8.5714 8.9048 8.9048 9.3037 9.3037 9.5234 9.5234 10.2207 10.2207 10.5345 10.5345 10.6446 10.6446 13.9781 13.9781 14.1532 14.1532 16.0756 16.0756 16.9021 16.9021 16.9317 16.9317 k = 0.0000 0.2000-0.0000 ( 2260 PWs) bands (ev): -9.0818 -9.0818 -7.9447 -7.9447 -7.6294 -7.6294 -7.5808 -7.5808 2.0739 2.0739 2.1174 2.1174 2.2413 2.2413 2.8759 2.8759 3.1130 3.1130 3.3438 3.3438 6.4657 6.4657 7.1197 7.1197 7.9139 7.9139 7.9785 7.9785 8.5540 8.5540 8.8823 8.8823 9.3463 9.3463 9.5992 9.5992 10.3059 10.3059 10.6384 10.6384 10.7559 10.7559 13.9391 13.9391 14.1436 14.1436 16.1430 16.1430 16.8021 16.8021 16.8398 16.8398 k = 0.0000 0.2125-0.0000 ( 2260 PWs) bands (ev): -9.0618 -9.0618 -7.9514 -7.9514 -7.6387 -7.6387 -7.5857 -7.5857 2.0720 2.0720 2.1200 2.1200 2.2413 2.2413 2.8471 2.8471 3.1427 3.1427 3.3825 3.3825 6.3669 6.3669 7.0491 7.0491 7.8846 7.8846 7.9479 7.9479 8.5351 8.5351 8.8582 8.8582 9.3905 9.3905 9.6744 9.6744 10.3925 10.3925 10.7446 10.7446 10.8690 10.8690 13.8978 13.8978 14.1352 14.1352 16.2093 16.2093 16.6989 16.6989 16.7450 16.7450 k = 0.0000 0.2250-0.0000 ( 2268 PWs) bands (ev): -9.0409 -9.0409 -7.9591 -7.9591 -7.6479 -7.6479 -7.5907 -7.5907 2.0702 2.0702 2.1226 2.1226 2.2414 2.2414 2.8164 2.8164 3.1743 3.1743 3.4254 3.4254 6.2685 6.2685 6.9759 6.9759 7.8576 7.8576 7.9203 7.9203 8.5149 8.5149 8.8329 8.8329 9.4360 9.4360 9.7488 9.7488 10.4803 10.4803 10.8528 10.8528 10.9839 10.9839 13.8543 13.8543 14.1283 14.1283 16.2713 16.2713 16.5927 16.5927 16.6483 16.6483 k = 0.0000 0.2375-0.0000 ( 2268 PWs) bands (ev): -9.0190 -9.0190 -7.9678 -7.9678 -7.6568 -7.6568 -7.5959 -7.5959 2.0683 2.0683 2.1250 2.1250 2.2415 2.2415 2.7844 2.7844 3.2080 3.2080 3.4721 3.4721 6.1707 6.1707 6.9002 6.9002 7.8332 7.8332 7.8958 7.8958 8.4935 8.4935 8.8064 8.8064 9.4825 9.4825 9.8218 9.8218 10.5688 10.5688 10.9631 10.9631 11.1002 11.1002 13.8086 13.8086 14.1232 14.1232 16.3224 16.3224 16.4839 16.4839 16.5526 16.5526 k = 0.0000 0.2500-0.0000 ( 2268 PWs) bands (ev): -8.9962 -8.9962 -7.9776 -7.9776 -7.6654 -7.6654 -7.6012 -7.6012 2.0665 2.0665 2.1273 2.1273 2.2417 2.2417 2.7516 2.7516 3.2435 3.2435 3.5222 3.5222 6.0735 6.0735 6.8221 6.8221 7.8112 7.8112 7.8744 7.8744 8.4713 8.4713 8.7788 8.7788 9.5299 9.5299 9.8931 9.8931 10.6579 10.6579 11.0751 11.0751 11.2179 11.2179 13.7607 13.7607 14.1202 14.1202 16.3440 16.3440 16.3728 16.3728 16.4700 16.4700 k = 0.0000 0.2625-0.0000 ( 2268 PWs) bands (ev): -8.9725 -8.9725 -7.9887 -7.9887 -7.6735 -7.6735 -7.6067 -7.6067 2.0648 2.0648 2.1294 2.1294 2.2418 2.2418 2.7185 2.7185 3.2810 3.2810 3.5755 3.5755 5.9770 5.9770 6.7417 6.7417 7.7918 7.7918 7.8561 7.8561 8.4483 8.4483 8.7503 8.7503 9.5778 9.5778 9.9623 9.9623 10.7472 10.7472 11.1889 11.1889 11.3369 11.3369 13.7106 13.7106 14.1198 14.1198 16.2597 16.2597 16.2945 16.2945 16.4349 16.4349 k = 0.0000 0.2750-0.0000 ( 2268 PWs) bands (ev): -8.9480 -8.9480 -8.0010 -8.0010 -7.6811 -7.6811 -7.6122 -7.6122 2.0632 2.0632 2.1313 2.1313 2.2420 2.2420 2.6853 2.6853 3.3205 3.3205 3.6318 3.6318 5.8813 5.8813 6.6593 6.6593 7.7748 7.7748 7.8408 7.8408 8.4247 8.4247 8.7209 8.7209 9.6262 9.6262 10.0288 10.0288 10.8366 10.8366 11.3042 11.3042 11.4570 11.4570 13.6585 13.6585 14.1222 14.1222 16.1449 16.1449 16.1989 16.1989 16.4170 16.4170 k = 0.0000 0.2875-0.0000 ( 2268 PWs) bands (ev): -8.9226 -8.9226 -8.0148 -8.0148 -7.6881 -7.6881 -7.6178 -7.6178 2.0619 2.0619 2.1331 2.1331 2.2421 2.2421 2.6524 2.6524 3.3619 3.3619 3.6909 3.6909 5.7864 5.7864 6.5749 6.5749 7.7604 7.7604 7.8286 7.8286 8.4007 8.4007 8.6908 8.6908 9.6750 9.6750 10.0923 10.0923 10.9259 10.9259 11.4208 11.4208 11.5779 11.5779 13.6043 13.6043 14.1279 14.1279 16.0286 16.0286 16.0921 16.0921 16.3828 16.3828 k = 0.0000 0.3000-0.0000 ( 2268 PWs) bands (ev): -8.8966 -8.8966 -8.0299 -8.0299 -7.6943 -7.6943 -7.6234 -7.6234 2.0608 2.0608 2.1346 2.1346 2.2423 2.2423 2.6199 2.6199 3.4053 3.4053 3.7526 3.7526 5.6924 5.6924 6.4889 6.4889 7.7484 7.7484 7.8192 7.8192 8.3764 8.3764 8.6601 8.6601 9.7240 9.7240 10.1521 10.1521 11.0151 11.0151 11.5386 11.5386 11.6997 11.6997 13.5481 13.5481 14.1371 14.1371 15.9112 15.9112 15.9810 15.9810 16.3314 16.3314 k = 0.0000 0.3125-0.0000 ( 2252 PWs) bands (ev): -8.8699 -8.8699 -8.0464 -8.0464 -7.6997 -7.6997 -7.6290 -7.6290 2.0601 2.0601 2.1359 2.1359 2.2426 2.2426 2.5880 2.5880 3.4506 3.4506 3.8169 3.8169 5.5994 5.5994 6.4013 6.4013 7.7389 7.7389 7.8125 7.8125 8.3521 8.3521 8.6288 8.6288 9.7730 9.7730 10.2080 10.2080 11.1041 11.1041 11.6575 11.6575 11.8220 11.8220 13.4900 13.4900 14.1501 14.1501 15.7930 15.7930 15.8674 15.8674 16.2675 16.2675 k = 0.0000 0.3250-0.0000 ( 2260 PWs) bands (ev): -8.8425 -8.8425 -8.0643 -8.0643 -7.7044 -7.7044 -7.6347 -7.6347 2.0597 2.0597 2.1369 2.1369 2.2429 2.2429 2.5569 2.5569 3.4977 3.4977 3.8836 3.8836 5.5075 5.5075 6.3123 6.3123 7.7316 7.7316 7.8083 7.8083 8.3279 8.3279 8.5971 8.5971 9.8220 9.8220 10.2593 10.2593 11.1928 11.1928 11.7770 11.7770 11.9447 11.9447 13.4300 13.4300 14.1671 14.1671 15.6744 15.6744 15.7520 15.7520 16.1951 16.1951 k = 0.0000 0.3375-0.0000 ( 2260 PWs) bands (ev): -8.8145 -8.8145 -8.0835 -8.0835 -7.7083 -7.7083 -7.6403 -7.6403 2.0598 2.0598 2.1376 2.1376 2.2432 2.2432 2.5269 2.5269 3.5468 3.5468 3.9526 3.9526 5.4165 5.4165 6.2222 6.2222 7.7267 7.7267 7.8064 7.8064 8.3040 8.3040 8.5651 8.5651 9.8708 9.8708 10.3056 10.3056 11.2813 11.2813 11.8971 11.8971 12.0676 12.0676 13.3683 13.3683 14.1883 14.1883 15.5558 15.5558 15.6354 15.6354 16.1169 16.1169 k = 0.0000 0.3500-0.0000 ( 2268 PWs) bands (ev): -8.7860 -8.7860 -8.1040 -8.1040 -7.7115 -7.7115 -7.6460 -7.6460 2.0603 2.0603 2.1380 2.1380 2.2436 2.2436 2.4980 2.4980 3.5977 3.5977 4.0238 4.0238 5.3267 5.3267 6.1311 6.1311 7.7239 7.7239 7.8065 7.8065 8.2806 8.2806 8.5329 8.5329 9.9192 9.9192 10.3466 10.3466 11.3694 11.3694 12.0175 12.0175 12.1904 12.1904 13.3049 13.3049 14.2135 14.2135 15.4378 15.4378 15.5177 15.5177 16.0347 16.0347 k = 0.0000 0.3625-0.0000 ( 2264 PWs) bands (ev): -8.7570 -8.7570 -8.1258 -8.1258 -7.7139 -7.7139 -7.6515 -7.6515 2.0613 2.0613 2.1381 2.1381 2.2442 2.2442 2.4703 2.4703 3.6506 3.6506 4.0971 4.0971 5.2381 5.2381 6.0392 6.0392 7.7233 7.7233 7.8084 7.8084 8.2582 8.2582 8.5006 8.5006 9.9670 9.9670 10.3821 10.3821 11.4572 11.4572 12.1377 12.1377 12.3128 12.3128 13.2400 13.2400 14.2428 14.2428 15.3210 15.3210 15.3995 15.3995 15.9497 15.9497 k = 0.0000 0.3750-0.0000 ( 2264 PWs) bands (ev): -8.7276 -8.7276 -8.1487 -8.1487 -7.7157 -7.7157 -7.6570 -7.6570 2.0629 2.0629 2.1378 2.1378 2.2449 2.2449 2.4441 2.4441 3.7052 3.7052 4.1725 4.1725 5.1507 5.1507 5.9466 5.9466 7.7246 7.7246 7.8115 7.8115 8.2370 8.2370 8.4685 8.4685 10.0142 10.0142 10.4117 10.4117 11.5448 11.5448 12.2571 12.2571 12.4342 12.4342 13.1739 13.1739 14.2755 14.2755 15.2065 15.2065 15.2811 15.2811 15.8627 15.8627 k = 0.0000 0.3875-0.0000 ( 2272 PWs) bands (ev): -8.6978 -8.6978 -8.1727 -8.1727 -7.7167 -7.7167 -7.6624 -7.6624 2.0651 2.0651 2.1370 2.1370 2.2458 2.2458 2.4194 2.4194 3.7617 3.7617 4.2497 4.2497 5.0646 5.0646 5.8535 5.8535 7.7278 7.7278 7.8156 7.8156 8.2173 8.2173 8.4365 8.4365 10.0605 10.0605 10.4354 10.4354 11.6320 11.6320 12.3751 12.3751 12.5542 12.5542 13.1070 13.1070 14.3107 14.3107 15.0959 15.0959 15.1628 15.1628 15.7744 15.7744 k = 0.0000 0.4000-0.0000 ( 2272 PWs) bands (ev): -8.6677 -8.6677 -8.1977 -8.1977 -7.7172 -7.7172 -7.6676 -7.6676 2.0678 2.0678 2.1358 2.1358 2.2470 2.2470 2.3963 2.3963 3.8200 3.8200 4.3287 4.3287 4.9798 4.9798 5.7601 5.7601 7.7327 7.7327 7.8201 7.8201 8.1999 8.1999 8.4050 8.4050 10.1057 10.1057 10.4530 10.4530 11.7189 11.7189 12.4902 12.4902 12.6720 12.6720 13.0403 13.0403 14.3464 14.3464 14.9918 14.9918 15.0453 15.0453 15.6853 15.6853 k = 0.0000 0.4125-0.0000 ( 2272 PWs) bands (ev): -8.6374 -8.6374 -8.2236 -8.2236 -7.7170 -7.7170 -7.6728 -7.6728 2.0711 2.0711 2.1340 2.1340 2.2485 2.2485 2.3750 2.3750 3.8801 3.8801 4.4093 4.4093 4.8965 4.8965 5.6665 5.6665 7.7391 7.7391 7.8244 7.8244 8.1851 8.1851 8.3741 8.3741 10.1495 10.1495 10.4647 10.4647 11.8055 11.8055 12.5990 12.5990 12.7865 12.7865 12.9764 12.9764 14.3790 14.3790 14.8989 14.8989 14.9292 14.9292 15.5960 15.5960 k = 0.0000 0.4250-0.0000 ( 2264 PWs) bands (ev): -8.6069 -8.6069 -8.2503 -8.2503 -7.7163 -7.7163 -7.6777 -7.6777 2.0750 2.0750 2.1318 2.1318 2.2504 2.2504 2.3554 2.3554 3.9419 3.9419 4.4912 4.4912 4.8149 4.8149 5.5729 5.5729 7.7470 7.7470 7.8279 7.8279 8.1736 8.1736 8.3440 8.3440 10.1919 10.1919 10.4707 10.4707 11.8916 11.8916 12.6906 12.6906 12.8962 12.8962 12.9255 12.9255 14.4013 14.4013 14.8154 14.8154 14.8258 14.8258 15.5069 15.5069 k = 0.0000 0.4375-0.0000 ( 2256 PWs) bands (ev): -8.5762 -8.5762 -8.2778 -8.2778 -7.7151 -7.7151 -7.6824 -7.6824 2.0794 2.0794 2.1289 2.1289 2.2528 2.2528 2.3378 2.3378 4.0055 4.0055 4.5730 4.5730 4.7363 4.7363 5.4794 5.4794 7.7559 7.7559 7.8299 7.8299 8.1661 8.1661 8.3150 8.3150 10.2324 10.2324 10.4710 10.4710 11.9772 11.9772 12.7268 12.7268 12.9244 12.9244 12.9988 12.9988 14.4027 14.4027 14.7052 14.7052 14.7850 14.7850 15.4183 15.4183 k = 0.0000 0.4500-0.0000 ( 2256 PWs) bands (ev): -8.5455 -8.5455 -8.3059 -8.3059 -7.7134 -7.7134 -7.6870 -7.6870 2.0843 2.0843 2.1254 2.1254 2.2559 2.2559 2.3220 2.3220 4.0707 4.0707 4.6306 4.6306 4.6847 4.6847 5.3861 5.3861 7.7658 7.7658 7.8299 7.8299 8.1630 8.1630 8.2873 8.2873 10.2709 10.2709 10.4658 10.4658 12.0622 12.0622 12.6894 12.6894 12.9895 12.9895 13.0909 13.0909 14.3788 14.3788 14.6005 14.6005 14.7841 14.7841 15.3309 15.3309 k = 0.0000 0.4625-0.0000 ( 2256 PWs) bands (ev): -8.5148 -8.5148 -8.3346 -8.3346 -7.7114 -7.7114 -7.6913 -7.6913 2.0895 2.0895 2.1213 2.1213 2.2597 2.2597 2.3082 2.3082 4.1377 4.1377 4.5704 4.5704 4.7538 4.7538 5.2933 5.2933 7.7763 7.7763 7.8275 7.8275 8.1647 8.1647 8.2612 8.2612 10.3070 10.3070 10.4557 10.4557 12.1465 12.1465 12.6241 12.6241 13.0721 13.0721 13.1677 13.1677 14.3414 14.3414 14.5041 14.5041 14.8159 14.8159 15.2450 15.2450 k = 0.0000 0.4750-0.0000 ( 2260 PWs) bands (ev): -8.4842 -8.4842 -8.3638 -8.3638 -7.7089 -7.7089 -7.6954 -7.6954 2.0950 2.0950 2.1167 2.1167 2.2645 2.2645 2.2962 2.2962 4.2062 4.2062 4.4956 4.4956 4.8400 4.8400 5.2009 5.2009 7.7869 7.7869 7.8228 7.8228 8.1711 8.1711 8.2372 8.2372 10.3404 10.3404 10.4407 10.4407 12.2300 12.2300 12.5505 12.5505 13.1487 13.1487 13.2229 13.2229 14.3089 14.3089 14.4198 14.4198 14.8679 14.8679 15.1613 15.1613 k = 0.0000 0.4875-0.0000 ( 2260 PWs) bands (ev): -8.4537 -8.4537 -8.3935 -8.3935 -7.7060 -7.7060 -7.6993 -7.6993 2.1006 2.1006 2.1116 2.1116 2.2703 2.2703 2.2860 2.2860 4.2764 4.2764 4.4213 4.4213 4.9285 4.9285 5.1093 5.1093 7.7974 7.7974 7.8159 7.8159 8.1821 8.1821 8.2156 8.2156 10.3709 10.3709 10.4214 10.4214 12.3124 12.3124 12.4732 12.4732 13.2090 13.2090 13.2499 13.2499 14.2958 14.2958 14.3531 14.3531 14.9320 14.9320 15.0805 15.0805 k = 0.0000 0.5000-0.0000 ( 2272 PWs) bands (ev): -8.4235 -8.4235 -8.4235 -8.4235 -7.7028 -7.7028 -7.7028 -7.7028 2.1062 2.1062 2.1062 2.1062 2.2774 2.2774 2.2774 2.2774 4.3481 4.3481 4.3481 4.3481 5.0184 5.0184 5.0184 5.0184 7.8072 7.8072 7.8072 7.8072 8.1971 8.1971 8.1971 8.1971 10.3980 10.3980 10.3980 10.3980 12.3936 12.3936 12.3936 12.3936 13.2448 13.2448 13.2448 13.2448 14.3103 14.3103 14.3103 14.3103 15.0036 15.0036 15.0036 15.0036 k = 0.0000 0.5000-0.0000 ( 2272 PWs) bands (ev): -8.4235 -8.4235 -8.4235 -8.4235 -7.7028 -7.7028 -7.7028 -7.7028 2.1062 2.1062 2.1062 2.1062 2.2774 2.2774 2.2774 2.2774 4.3481 4.3481 4.3481 4.3481 5.0184 5.0184 5.0184 5.0184 7.8072 7.8072 7.8072 7.8072 8.1971 8.1971 8.1971 8.1971 10.3980 10.3980 10.3980 10.3980 12.3936 12.3936 12.3936 12.3936 13.2448 13.2448 13.2448 13.2448 14.3103 14.3103 14.3103 14.3103 15.0036 15.0036 15.0036 15.0036 k = 0.0125 0.5000-0.0000 ( 2268 PWs) bands (ev): -8.4259 -8.4259 -8.4205 -8.4205 -7.7062 -7.7062 -7.7000 -7.7000 2.1048 2.1048 2.1083 2.1083 2.2765 2.2765 2.2791 2.2791 4.3480 4.3480 4.3500 4.3500 5.0119 5.0119 5.0243 5.0243 7.8007 7.8007 7.8114 7.8114 8.1796 8.1796 8.2062 8.2062 10.4022 10.4022 10.4023 10.4023 12.3872 12.3872 12.3940 12.3940 13.2240 13.2240 13.2703 13.2703 14.2996 14.2996 14.3142 14.3142 14.9980 14.9980 15.0180 15.0180 k = 0.0250 0.5000-0.0000 ( 2264 PWs) bands (ev): -8.4279 -8.4279 -8.4169 -8.4169 -7.7102 -7.7102 -7.6977 -7.6977 2.1042 2.1042 2.1113 2.1113 2.2764 2.2764 2.2816 2.2816 4.3497 4.3497 4.3536 4.3536 5.0049 5.0049 5.0295 5.0295 7.7916 7.7916 7.8133 7.8133 8.1545 8.1545 8.2067 8.2067 10.4147 10.4147 10.4151 10.4151 12.3756 12.3756 12.3879 12.3879 13.2085 13.2085 13.3000 13.3000 14.2831 14.2831 14.3108 14.3108 15.0018 15.0018 15.0402 15.0402 k = 0.0375 0.5000-0.0000 ( 2264 PWs) bands (ev): -8.4292 -8.4292 -8.4128 -8.4128 -7.7147 -7.7147 -7.6960 -7.6960 2.1045 2.1045 2.1151 2.1151 2.2770 2.2770 2.2849 2.2849 4.3531 4.3531 4.3591 4.3591 4.9973 4.9973 5.0341 5.0341 7.7793 7.7793 7.8123 7.8123 8.1232 8.1232 8.1993 8.1993 10.4342 10.4342 10.4364 10.4364 12.3594 12.3594 12.3753 12.3753 13.1982 13.1982 13.3332 13.3332 14.2622 14.2622 14.3004 14.3004 15.0145 15.0145 15.0691 15.0691 k = 0.0500 0.5000-0.0000 ( 2260 PWs) bands (ev): -8.4300 -8.4300 -8.4082 -8.4082 -7.7197 -7.7197 -7.6948 -7.6948 2.1054 2.1054 2.1197 2.1197 2.2783 2.2783 2.2890 2.2890 4.3581 4.3581 4.3662 4.3662 4.9894 4.9894 5.0379 5.0379 7.7626 7.7626 7.8080 7.8080 8.0879 8.0879 8.1850 8.1850 10.4599 10.4599 10.4658 10.4658 12.3395 12.3395 12.3561 12.3561 13.1931 13.1931 13.3691 13.3691 14.2384 14.2384 14.2838 14.2838 15.0353 15.0353 15.1032 15.1032 k = 0.0625 0.5000-0.0000 ( 2264 PWs) bands (ev): -8.4303 -8.4303 -8.4031 -8.4031 -7.7253 -7.7253 -7.6943 -7.6943 2.1071 2.1071 2.1252 2.1252 2.2804 2.2804 2.2941 2.2941 4.3648 4.3648 4.3750 4.3750 4.9810 4.9810 5.0410 5.0410 7.7398 7.7398 7.7993 7.7993 8.0513 8.0513 8.1657 8.1657 10.4905 10.4905 10.5021 10.5021 12.3166 12.3166 12.3310 12.3310 13.1927 13.1927 13.4072 13.4072 14.2130 14.2130 14.2625 14.2625 15.0629 15.0629 15.1414 15.1414 k = 0.0750 0.5000-0.0000 ( 2264 PWs) bands (ev): -8.4300 -8.4300 -8.3974 -8.3974 -7.7314 -7.7314 -7.6943 -7.6943 2.1094 2.1094 2.1314 2.1314 2.2832 2.2832 2.3000 2.3000 4.3729 4.3729 4.3854 4.3854 4.9724 4.9724 5.0433 5.0433 7.7089 7.7089 7.7847 7.7847 8.0165 8.0165 8.1436 8.1436 10.5248 10.5248 10.5445 10.5445 12.2915 12.2915 12.3005 12.3005 13.1964 13.1964 13.4465 13.4465 14.1872 14.1872 14.2379 14.2379 15.0958 15.0958 15.1827 15.1827 k = 0.0875 0.5000-0.0000 ( 2264 PWs) bands (ev): -8.4292 -8.4292 -8.3913 -8.3913 -7.7380 -7.7380 -7.6949 -7.6949 2.1125 2.1125 2.1385 2.1385 2.2867 2.2867 2.3069 2.3069 4.3824 4.3824 4.3974 4.3974 4.9636 4.9636 5.0448 5.0448 7.6684 7.6684 7.7627 7.7627 7.9863 7.9863 8.1215 8.1215 10.5614 10.5614 10.5916 10.5916 12.2650 12.2650 12.2656 12.2656 13.2033 13.2033 13.4865 13.4865 14.1620 14.1620 14.2115 14.2115 15.1329 15.1329 15.2261 15.2261 k = 0.1000 0.5000-0.0000 ( 2266 PWs) bands (ev): -8.4278 -8.4278 -8.3847 -8.3847 -7.7451 -7.7451 -7.6960 -7.6960 2.1161 2.1161 2.1464 2.1464 2.2909 2.2909 2.3148 2.3148 4.3932 4.3932 4.4108 4.4108 4.9547 4.9547 5.0455 5.0455 7.6176 7.6176 7.7318 7.7318 7.9623 7.9623 8.1017 8.1017 10.5992 10.5992 10.6421 10.6421 12.2273 12.2273 12.2377 12.2377 13.2125 13.2125 13.5263 13.5263 14.1382 14.1382 14.1847 14.1847 15.1731 15.1731 15.2711 15.2711 k = 0.1125 0.5000-0.0000 ( 2266 PWs) bands (ev): -8.4259 -8.4259 -8.3775 -8.3775 -7.7526 -7.7526 -7.6978 -7.6978 2.1204 2.1204 2.1550 2.1550 2.2958 2.2958 2.3236 2.3236 4.4050 4.4050 4.4255 4.4255 4.9458 4.9458 5.0454 5.0454 7.5575 7.5575 7.6914 7.6914 7.9445 7.9445 8.0860 8.0860 10.6370 10.6370 10.6947 10.6947 12.1867 12.1867 12.2103 12.2103 13.2231 13.2231 13.5649 13.5649 14.1167 14.1167 14.1591 14.1591 15.2154 15.2154 15.3171 15.3171 k = 0.1250 0.5000-0.0000 ( 2278 PWs) bands (ev): -8.4234 -8.4234 -8.3700 -8.3700 -7.7606 -7.7606 -7.7001 -7.7001 2.1253 2.1253 2.1643 2.1643 2.3015 2.3015 2.3334 2.3334 4.4177 4.4177 4.4414 4.4414 4.9371 4.9371 5.0445 5.0445 7.4898 7.4898 7.6419 7.6419 7.9321 7.9321 8.0749 8.0749 10.6735 10.6735 10.7477 10.7477 12.1450 12.1450 12.1837 12.1837 13.2343 13.2343 13.6010 13.6010 14.0980 14.0980 14.1361 14.1361 15.2592 15.2592 15.3637 15.3637 k = 0.1375 0.5000-0.0000 ( 2272 PWs) bands (ev): -8.4204 -8.4204 -8.3619 -8.3619 -7.7691 -7.7691 -7.7030 -7.7030 2.1307 2.1307 2.1744 2.1744 2.3079 2.3079 2.3442 2.3442 4.4311 4.4311 4.4583 4.4583 4.9287 4.9287 5.0427 5.0427 7.4164 7.4164 7.5843 7.5843 7.9240 7.9240 8.0683 8.0683 10.7076 10.7076 10.7999 10.7999 12.1036 12.1036 12.1585 12.1585 13.2453 13.2453 13.6332 13.6332 14.0828 14.0828 14.1176 14.1176 15.3038 15.3038 15.4106 15.4106 k = 0.1500 0.5000-0.0000 ( 2268 PWs) bands (ev): -8.4169 -8.4169 -8.3534 -8.3534 -7.7780 -7.7780 -7.7064 -7.7064 2.1367 2.1367 2.1851 2.1851 2.3151 2.3151 2.3560 2.3560 4.4450 4.4450 4.4762 4.4762 4.9207 4.9207 5.0401 5.0401 7.3389 7.3389 7.5201 7.5201 7.9193 7.9193 8.0654 8.0654 10.7384 10.7384 10.8494 10.8494 12.0637 12.0637 12.1355 12.1355 13.2554 13.2554 13.6595 13.6595 14.0716 14.0716 14.1056 14.1056 15.3490 15.3490 15.4573 15.4573 k = 0.1625 0.5000-0.0000 ( 2272 PWs) bands (ev): -8.4129 -8.4129 -8.3445 -8.3445 -7.7872 -7.7872 -7.7104 -7.7104 2.1431 2.1431 2.1964 2.1964 2.3230 2.3230 2.3688 2.3688 4.4590 4.4590 4.4947 4.4947 4.9134 4.9134 5.0368 5.0368 7.2587 7.2587 7.4507 7.4507 7.9173 7.9173 8.0656 8.0656 10.7647 10.7647 10.8945 10.8945 12.0271 12.0271 12.1155 12.1155 13.2639 13.2639 13.6780 13.6780 14.0648 14.0648 14.1020 14.1020 15.3942 15.3942 15.5038 15.5038 k = 0.1750 0.5000-0.0000 ( 2268 PWs) bands (ev): -8.4083 -8.4083 -8.3352 -8.3352 -7.7969 -7.7969 -7.7149 -7.7149 2.1501 2.1501 2.2082 2.2082 2.3318 2.3318 2.3825 2.3825 4.4729 4.4729 4.5138 4.5138 4.9069 4.9069 5.0326 5.0326 7.1768 7.1768 7.3775 7.3775 7.9177 7.9177 8.0682 8.0682 10.7857 10.7857 10.9333 10.9333 11.9954 11.9954 12.0991 12.0991 13.2703 13.2703 13.6874 13.6874 14.0627 14.0627 14.1082 14.1082 15.4392 15.4392 15.5499 15.5499 k = 0.1875 0.5000-0.0000 ( 2262 PWs) bands (ev): -8.4033 -8.4033 -8.3255 -8.3255 -7.8069 -7.8069 -7.7200 -7.7200 2.1576 2.1576 2.2205 2.2205 2.3413 2.3413 2.3971 2.3971 4.4863 4.4863 4.5333 4.5333 4.9015 4.9015 5.0277 5.0277 7.0941 7.0941 7.3014 7.3014 7.9200 7.9200 8.0727 8.0727 10.8007 10.8007 10.9638 10.9638 11.9706 11.9706 12.0870 12.0870 13.2742 13.2742 13.6874 13.6874 14.0654 14.0654 14.1243 14.1243 15.4839 15.4839 15.5953 15.5953 k = 0.2000 0.5000-0.0000 ( 2266 PWs) bands (ev): -8.3978 -8.3978 -8.3154 -8.3154 -7.8173 -7.8173 -7.7256 -7.7256 2.1655 2.1655 2.2331 2.2331 2.3517 2.3517 2.4126 2.4126 4.4991 4.4991 4.5529 4.5529 4.8974 4.8974 5.0222 5.0222 7.0112 7.0112 7.2235 7.2235 7.9240 7.9240 8.0787 8.0787 10.8092 10.8092 10.9843 10.9843 11.9544 11.9544 12.0797 12.0797 13.2753 13.2753 13.6791 13.6791 14.0730 14.0730 14.1490 14.1490 15.5280 15.5280 15.6399 15.6399 k = 0.2125 0.5000-0.0000 ( 2264 PWs) bands (ev): -8.3917 -8.3917 -8.3050 -8.3050 -7.8280 -7.8280 -7.7317 -7.7317 2.1738 2.1738 2.2460 2.2460 2.3629 2.3629 2.4289 2.4289 4.5107 4.5107 4.5724 4.5724 4.8947 4.8947 5.0159 5.0159 6.9289 6.9289 7.1445 7.1445 7.9297 7.9297 8.0860 8.0860 10.8109 10.8109 10.9934 10.9934 11.9481 11.9481 12.0774 12.0774 13.2735 13.2735 13.6643 13.6643 14.0853 14.0853 14.1803 14.1803 15.5714 15.5714 15.6835 15.6835 k = 0.2250 0.5000-0.0000 ( 2264 PWs) bands (ev): -8.3853 -8.3853 -8.2943 -8.2943 -7.8390 -7.8390 -7.7382 -7.7382 2.1826 2.1826 2.2590 2.2590 2.3751 2.3751 2.4460 2.4460 4.5211 4.5211 4.5916 4.5916 4.8937 4.8937 5.0091 5.0091 6.8476 6.8476 7.0650 7.0650 7.9369 7.9369 8.0944 8.0944 10.8057 10.8057 10.9905 10.9905 11.9522 11.9522 12.0803 12.0803 13.2690 13.2690 13.6448 13.6448 14.1021 14.1021 14.2163 14.2163 15.6140 15.6140 15.7261 15.7261 k = 0.2375 0.5000-0.0000 ( 2264 PWs) bands (ev): -8.3783 -8.3783 -8.2833 -8.2833 -7.8503 -7.8503 -7.7453 -7.7453 2.1917 2.1917 2.2720 2.2720 2.3881 2.3881 2.4637 2.4637 4.5299 4.5299 4.6102 4.6102 4.8945 4.8945 5.0018 5.0018 6.7678 6.7678 6.9855 6.9855 7.9456 7.9456 8.1037 8.1037 10.7939 10.7939 10.9762 10.9762 11.9664 11.9664 12.0882 12.0882 13.2618 13.2618 13.6221 13.6221 14.1230 14.1230 14.2552 14.2552 15.6558 15.6558 15.7676 15.7676 k = 0.2500 0.5000-0.0000 ( 2270 PWs) bands (ev): -8.3710 -8.3710 -8.2720 -8.2720 -7.8618 -7.8618 -7.7529 -7.7529 2.2012 2.2012 2.2849 2.2849 2.4021 2.4021 2.4819 2.4819 4.5370 4.5370 4.6280 4.6280 4.8970 4.8970 4.9941 4.9941 6.6900 6.6900 6.9067 6.9067 7.9556 7.9556 8.1137 8.1137 10.7760 10.7760 10.9515 10.9515 11.9895 11.9895 12.1008 12.1008 13.2522 13.2522 13.5970 13.5970 14.1474 14.1474 14.2958 14.2958 15.6965 15.6965 15.8078 15.8078 k = 0.2625 0.5000-0.0000 ( 2258 PWs) bands (ev): -8.3632 -8.3632 -8.2604 -8.2604 -7.8735 -7.8735 -7.7609 -7.7609 2.2111 2.2111 2.2975 2.2975 2.4170 2.4170 2.5006 2.5006 4.5424 4.5424 4.6447 4.6447 4.9012 4.9012 4.9861 4.9861 6.6146 6.6146 6.8289 6.8289 7.9670 7.9670 8.1244 8.1244 10.7526 10.7526 10.9183 10.9183 12.0201 12.0201 12.1176 12.1176 13.2404 13.2404 13.5704 13.5704 14.1749 14.1749 14.3370 14.3370 15.7363 15.7363 15.8467 15.8467 k = 0.2750 0.5000-0.0000 ( 2258 PWs) bands (ev): -8.3549 -8.3549 -8.2487 -8.2487 -7.8853 -7.8853 -7.7693 -7.7693 2.2212 2.2212 2.3097 2.3097 2.4329 2.4329 2.5196 2.5196 4.5461 4.5461 4.6600 4.6600 4.9069 4.9069 4.9780 4.9780 6.5421 6.5421 6.7525 6.7525 7.9797 7.9797 8.1356 8.1356 10.7245 10.7245 10.8783 10.8783 12.0564 12.0564 12.1380 12.1380 13.2267 13.2267 13.5428 13.5428 14.2050 14.2050 14.3781 14.3781 15.7750 15.7750 15.8841 15.8841 k = 0.2875 0.5000-0.0000 ( 2262 PWs) bands (ev): -8.3463 -8.3463 -8.2368 -8.2368 -7.8973 -7.8973 -7.7782 -7.7782 2.2316 2.2316 2.3214 2.3214 2.4496 2.4496 2.5388 2.5388 4.5484 4.5484 4.6737 4.6737 4.9139 4.9139 4.9699 4.9699 6.4726 6.4726 6.6780 6.6780 7.9935 7.9935 8.1473 8.1473 10.6925 10.6925 10.8334 10.8334 12.0969 12.0969 12.1615 12.1615 13.2112 13.2112 13.5143 13.5143 14.2371 14.2371 14.4185 14.4185 15.8126 15.8126 15.9199 15.9199 k = 0.3000 0.5000-0.0000 ( 2250 PWs) bands (ev): -8.3373 -8.3373 -8.2247 -8.2247 -7.9094 -7.9094 -7.7875 -7.7875 2.2423 2.2423 2.3326 2.3326 2.4672 2.4672 2.5581 2.5581 4.5494 4.5494 4.6853 4.6853 4.9217 4.9217 4.9620 4.9620 6.4068 6.4068 6.6057 6.6057 8.0085 8.0085 8.1593 8.1593 10.6575 10.6575 10.7849 10.7849 12.1403 12.1403 12.1875 12.1875 13.1944 13.1944 13.4852 13.4852 14.2708 14.2708 14.4576 14.4576 15.8490 15.8490 15.9541 15.9541 k = 0.3125 0.5000-0.0000 ( 2250 PWs) bands (ev): -8.3280 -8.3280 -8.2127 -8.2127 -7.9215 -7.9215 -7.7972 -7.7972 2.2530 2.2530 2.3431 2.3431 2.4854 2.4854 2.5772 2.5772 4.5494 4.5494 4.6947 4.6947 4.9300 4.9300 4.9544 4.9544 6.3447 6.3447 6.5360 6.5360 8.0245 8.0245 8.1716 8.1716 10.6201 10.6201 10.7343 10.7343 12.1854 12.1854 12.2155 12.2155 13.1763 13.1763 13.4556 13.4556 14.3055 14.3055 14.4951 14.4951 15.8842 15.8842 15.9865 15.9865 k = 0.3250 0.5000-0.0000 ( 2254 PWs) bands (ev): -8.3183 -8.3183 -8.2006 -8.2006 -7.9336 -7.9336 -7.8072 -7.8072 2.2639 2.2639 2.3528 2.3528 2.5042 2.5042 2.5959 2.5959 4.5487 4.5487 4.7016 4.7016 4.9384 4.9384 4.9475 4.9475 6.2868 6.2868 6.4692 6.4692 8.0415 8.0415 8.1840 8.1840 10.5812 10.5812 10.6825 10.6825 12.2315 12.2315 12.2450 12.2450 13.1572 13.1572 13.4257 13.4257 14.3408 14.3408 14.5305 14.5305 15.9181 15.9181 16.0171 16.0171 k = 0.3375 0.5000-0.0000 ( 2250 PWs) bands (ev): -8.3082 -8.3082 -8.1886 -8.1886 -7.9455 -7.9455 -7.8176 -7.8176 2.2749 2.2749 2.3617 2.3617 2.5235 2.5235 2.6143 2.6143 4.5477 4.5477 4.7057 4.7057 4.9414 4.9414 4.9465 4.9465 6.2333 6.2333 6.4057 6.4057 8.0592 8.0592 8.1963 8.1963 10.5415 10.5415 10.6306 10.6306 12.2757 12.2757 12.2780 12.2780 13.1373 13.1373 13.3953 13.3953 14.3763 14.3763 14.5637 14.5637 15.9505 15.9505 16.0458 16.0458 k = 0.3500 0.5000-0.0000 ( 2250 PWs) bands (ev): -8.2979 -8.2979 -8.1769 -8.1769 -7.9572 -7.9572 -7.8283 -7.8283 2.2858 2.2858 2.3698 2.3698 2.5430 2.5430 2.6319 2.6319 4.5466 4.5466 4.7070 4.7070 4.9362 4.9362 4.9539 4.9539 6.1844 6.1844 6.3456 6.3456 8.0776 8.0776 8.2085 8.2085 10.5016 10.5016 10.5793 10.5793 12.3072 12.3072 12.3242 12.3242 13.1169 13.1169 13.3647 13.3647 14.4116 14.4116 14.5943 14.5943 15.9816 15.9816 16.0724 16.0724 k = 0.3625 0.5000-0.0000 ( 2252 PWs) bands (ev): -8.2872 -8.2872 -8.1655 -8.1655 -7.9685 -7.9685 -7.8393 -7.8393 2.2967 2.2967 2.3769 2.3769 2.5626 2.5626 2.6487 2.6487 4.5456 4.5456 4.7055 4.7055 4.9321 4.9321 4.9604 4.9604 6.1402 6.1402 6.2894 6.2894 8.0964 8.0964 8.2204 8.2204 10.4622 10.4622 10.5293 10.5293 12.3391 12.3391 12.3698 12.3698 13.0960 13.0960 13.3337 13.3337 14.4464 14.4464 14.6221 14.6221 16.0111 16.0111 16.0968 16.0968 k = 0.3750 0.5000-0.0000 ( 2252 PWs) bands (ev): -8.2764 -8.2764 -8.1547 -8.1547 -7.9792 -7.9792 -7.8506 -7.8506 2.3074 2.3074 2.3832 2.3832 2.5821 2.5821 2.6644 2.6644 4.5450 4.5450 4.7013 4.7013 4.9291 4.9291 4.9657 4.9657 6.1008 6.1008 6.2372 6.2372 8.1156 8.1156 8.2317 8.2317 10.4239 10.4239 10.4813 10.4813 12.3713 12.3713 12.4142 12.4142 13.0750 13.0750 13.3025 13.3025 14.4803 14.4803 14.6470 14.6470 16.0389 16.0389 16.1191 16.1191 k = 0.3875 0.5000-0.0000 ( 2252 PWs) bands (ev): -8.2652 -8.2652 -8.1449 -8.1449 -7.9889 -7.9889 -7.8622 -7.8622 2.3179 2.3179 2.3885 2.3885 2.6013 2.6013 2.6787 2.6787 4.5450 4.5450 4.6947 4.6947 4.9273 4.9273 4.9696 4.9696 6.0663 6.0663 6.1892 6.1892 8.1347 8.1347 8.2422 8.2422 10.3872 10.3872 10.4358 10.4358 12.4034 12.4034 12.4572 12.4572 13.0541 13.0541 13.2710 13.2710 14.5131 14.5131 14.6687 14.6687 16.0650 16.0650 16.1390 16.1390 k = 0.4000 0.5000-0.0000 ( 2248 PWs) bands (ev): -8.2539 -8.2539 -8.1365 -8.1365 -7.9971 -7.9971 -7.8739 -7.8739 2.3281 2.3281 2.3927 2.3927 2.6199 2.6199 2.6916 2.6916 4.5457 4.5457 4.6860 4.6860 4.9264 4.9264 4.9720 4.9720 6.0366 6.0366 6.1457 6.1457 8.1537 8.1537 8.2517 8.2517 10.3528 10.3528 10.3933 10.3933 12.4353 12.4353 12.4981 12.4981 13.0338 13.0338 13.2393 13.2393 14.5443 14.5443 14.6872 14.6872 16.0892 16.0892 16.1565 16.1565 k = 0.4125 0.5000-0.0000 ( 2248 PWs) bands (ev): -8.2424 -8.2424 -8.1300 -8.1300 -8.0033 -8.0033 -7.8858 -7.8858 2.3379 2.3379 2.3960 2.3960 2.6377 2.6377 2.7028 2.7028 4.5474 4.5474 4.6757 4.6757 4.9265 4.9265 4.9729 4.9729 6.0117 6.0117 6.1067 6.1067 8.1723 8.1723 8.2600 8.2600 10.3211 10.3211 10.3544 10.3544 12.4667 12.4667 12.5364 12.5364 13.0147 13.0147 13.2075 13.2075 14.5738 14.5738 14.7024 14.7024 16.1115 16.1115 16.1716 16.1716 k = 0.4250 0.5000-0.0000 ( 2244 PWs) bands (ev): -8.2307 -8.2307 -8.1263 -8.1263 -8.0067 -8.0067 -7.8979 -7.8979 2.3472 2.3472 2.3982 2.3982 2.6545 2.6545 2.7122 2.7122 4.5501 4.5501 4.6642 4.6642 4.9275 4.9275 4.9724 4.9724 5.9913 5.9913 6.0722 6.0722 8.1901 8.1901 8.2669 8.2669 10.2925 10.2925 10.3194 10.3194 12.4973 12.4973 12.5713 12.5713 12.9976 12.9976 13.1756 13.1756 14.6014 14.6014 14.7142 14.7142 16.1318 16.1318 16.1842 16.1842 k = 0.4375 0.5000-0.0000 ( 2244 PWs) bands (ev): -8.2190 -8.2190 -8.1258 -8.1258 -8.0069 -8.0069 -7.9101 -7.9101 2.3560 2.3560 2.3993 2.3993 2.6700 2.6700 2.7195 2.7195 4.5540 4.5540 4.6519 4.6519 4.9294 4.9294 4.9705 4.9705 5.9753 5.9753 6.0422 6.0422 8.2069 8.2069 8.2721 8.2721 10.2677 10.2677 10.2889 10.2889 12.5269 12.5269 12.6016 12.6016 12.9835 12.9835 13.1440 13.1440 14.6267 14.6267 14.7226 14.7226 16.1498 16.1498 16.1941 16.1941 k = 0.4500 0.5000-0.0000 ( 2244 PWs) bands (ev): -8.2072 -8.2072 -8.1286 -8.1286 -8.0039 -8.0039 -7.9223 -7.9223 2.3641 2.3641 2.3993 2.3993 2.6842 2.6842 2.7246 2.7246 4.5590 4.5590 4.6392 4.6392 4.9321 4.9321 4.9675 4.9675 5.9637 5.9637 6.0168 6.0168 8.2224 8.2224 8.2753 8.2753 10.2470 10.2470 10.2631 10.2631 12.5551 12.5551 12.6258 12.6258 12.9739 12.9739 13.1127 13.1127 14.6496 14.6496 14.7276 14.7276 16.1656 16.1656 16.2015 16.2015 k = 0.4625 0.5000-0.0000 ( 2244 PWs) bands (ev): -8.1955 -8.1955 -8.1342 -8.1342 -7.9980 -7.9980 -7.9344 -7.9344 2.3716 2.3716 2.3983 2.3983 2.6966 2.6966 2.7275 2.7275 4.5654 4.5654 4.6266 4.6266 4.9355 4.9355 4.9635 4.9635 5.9562 5.9562 5.9957 5.9957 8.2363 8.2363 8.2765 8.2765 10.2308 10.2308 10.2424 10.2424 12.5813 12.5813 12.6425 12.6425 12.9705 12.9705 13.0824 13.0824 14.6700 14.6700 14.7291 14.7291 16.1790 16.1790 16.2062 16.2062 k = 0.4750 0.5000-0.0000 ( 2240 PWs) bands (ev): -8.1838 -8.1838 -8.1420 -8.1420 -7.9898 -7.9898 -7.9465 -7.9465 2.3783 2.3783 2.3963 2.3963 2.7072 2.7072 2.7280 2.7280 4.5729 4.5729 4.6142 4.6142 4.9395 4.9395 4.9590 4.9590 5.9528 5.9528 5.9790 5.9790 8.2484 8.2484 8.2755 8.2755 10.2195 10.2195 10.2269 10.2269 12.6050 12.6050 12.6505 12.6505 12.9743 12.9743 13.0534 13.0534 14.6875 14.6875 14.7273 14.7273 16.1900 16.1900 16.2083 16.2083 k = 0.4875 0.5000-0.0000 ( 2220 PWs) bands (ev): -8.1724 -8.1724 -8.1512 -8.1512 -7.9802 -7.9802 -7.9582 -7.9582 2.3842 2.3842 2.3933 2.3933 2.7158 2.7158 2.7263 2.7263 4.5817 4.5817 4.6025 4.6025 4.9441 4.9441 4.9540 4.9540 5.9533 5.9533 5.9664 5.9664 8.2586 8.2586 8.2722 8.2722 10.2133 10.2133 10.2169 10.2169 12.6252 12.6252 12.6496 12.6496 12.9857 12.9857 13.0268 13.0268 14.7022 14.7022 14.7222 14.7222 16.1985 16.1985 16.2077 16.2077 k = 0.5000 0.5000-0.0000 ( 2216 PWs) bands (ev): -8.1615 -8.1615 -8.1615 -8.1615 -7.9695 -7.9695 -7.9695 -7.9695 2.3892 2.3892 2.3892 2.3892 2.7221 2.7221 2.7221 2.7221 4.5916 4.5916 4.5916 4.5916 4.9490 4.9490 4.9490 4.9490 5.9579 5.9579 5.9579 5.9579 8.2665 8.2665 8.2665 8.2665 10.2124 10.2124 10.2124 10.2124 12.6406 12.6406 12.6406 12.6406 13.0037 13.0037 13.0037 13.0037 14.7138 14.7138 14.7138 14.7138 16.2044 16.2044 16.2044 16.2044 k = 0.5000 0.5000-0.0000 ( 2216 PWs) bands (ev): -8.1615 -8.1615 -8.1615 -8.1615 -7.9695 -7.9695 -7.9695 -7.9695 2.3892 2.3892 2.3892 2.3892 2.7221 2.7221 2.7221 2.7221 4.5916 4.5916 4.5916 4.5916 4.9490 4.9490 4.9490 4.9490 5.9579 5.9579 5.9579 5.9579 8.2665 8.2665 8.2665 8.2665 10.2124 10.2124 10.2124 10.2124 12.6406 12.6406 12.6406 12.6406 13.0037 13.0037 13.0037 13.0037 14.7138 14.7138 14.7138 14.7138 16.2044 16.2044 16.2044 16.2044 k = 0.4912 0.4912-0.0000 ( 2228 PWs) bands (ev): -8.1724 -8.1724 -8.1512 -8.1512 -7.9801 -7.9801 -7.9583 -7.9583 2.3843 2.3843 2.3932 2.3932 2.7157 2.7157 2.7264 2.7264 4.5818 4.5818 4.6024 4.6024 4.9437 4.9437 4.9544 4.9544 5.9533 5.9533 5.9664 5.9664 8.2585 8.2585 8.2723 8.2723 10.2107 10.2107 10.2194 10.2194 12.6252 12.6252 12.6497 12.6497 12.9858 12.9858 13.0267 13.0267 14.7021 14.7021 14.7222 14.7222 16.1976 16.1976 16.2087 16.2087 k = 0.4825 0.4825-0.0000 ( 2240 PWs) bands (ev): -8.1842 -8.1842 -8.1414 -8.1414 -7.9900 -7.9900 -7.9465 -7.9465 2.3783 2.3783 2.3963 2.3963 2.7062 2.7062 2.7292 2.7292 4.5728 4.5728 4.6138 4.6138 4.9368 4.9368 4.9624 4.9624 5.9520 5.9520 5.9792 5.9792 8.2476 8.2476 8.2767 8.2767 10.2067 10.2067 10.2393 10.2393 12.6039 12.6039 12.6520 12.6520 12.9740 12.9740 13.0535 13.0535 14.6868 14.6868 14.7281 14.7281 16.1837 16.1837 16.2148 16.2148 k = 0.4737 0.4737-0.0000 ( 2240 PWs) bands (ev): -8.1968 -8.1968 -8.1320 -8.1320 -7.9987 -7.9987 -7.9344 -7.9344 2.3716 2.3716 2.3985 2.3985 2.6934 2.6934 2.7313 2.7313 4.5642 4.5642 4.6247 4.6247 4.9276 4.9276 4.9749 4.9749 5.9537 5.9537 5.9967 5.9967 8.2335 8.2335 8.2804 8.2804 10.2001 10.2001 10.2717 10.2717 12.5772 12.5772 12.6470 12.6470 12.9695 12.9695 13.0834 13.0834 14.6672 14.6672 14.7320 14.7320 16.1617 16.1617 16.2242 16.2242 k = 0.4649 0.4649-0.0000 ( 2240 PWs) bands (ev): -8.2105 -8.2105 -8.1229 -8.1229 -8.0064 -8.0064 -7.9221 -7.9221 2.3639 2.3639 2.3997 2.3997 2.6771 2.6771 2.7331 2.7331 4.5555 4.5555 4.6338 4.6338 4.9169 4.9169 4.9934 4.9934 5.9579 5.9579 6.0186 6.0186 8.2165 8.2165 8.2841 8.2841 10.1910 10.1910 10.3160 10.3160 12.5455 12.5455 12.6343 12.6343 12.9729 12.9729 13.1155 13.1155 14.6429 14.6429 14.7340 14.7340 16.1315 16.1315 16.2371 16.2371 k = 0.4561 0.4561-0.0000 ( 2248 PWs) bands (ev): -8.2254 -8.2254 -8.1140 -8.1140 -8.0128 -8.0128 -7.9097 -7.9097 2.3555 2.3555 2.4001 2.4001 2.6577 2.6577 2.7348 2.7348 4.5456 4.5456 4.6393 4.6393 4.9057 4.9057 5.0193 5.0193 5.9642 5.9642 6.0448 6.0448 8.1973 8.1973 8.2880 8.2880 10.1795 10.1795 10.3709 10.3709 12.5094 12.5094 12.6141 12.6141 12.9839 12.9839 13.1496 13.1496 14.6136 14.6136 14.7343 14.7343 16.0939 16.0939 16.2534 16.2534 k = 0.4474 0.4474-0.0000 ( 2242 PWs) bands (ev): -8.2414 -8.2414 -8.1053 -8.1053 -8.0178 -8.0178 -7.8972 -7.8972 2.3463 2.3463 2.3996 2.3996 2.6356 2.6356 2.7365 2.7365 4.5337 4.5337 4.6399 4.6399 4.8955 4.8955 5.0536 5.0536 5.9725 5.9725 6.0748 6.0748 8.1767 8.1767 8.2923 8.2923 10.1655 10.1655 10.4354 10.4354 12.4695 12.4695 12.5870 12.5870 13.0021 13.0021 13.1853 13.1853 14.5790 14.5790 14.7328 14.7328 16.0493 16.0493 16.2729 16.2729 k = 0.4386 0.4386-0.0000 ( 2238 PWs) bands (ev): -8.2586 -8.2586 -8.0968 -8.0968 -8.0213 -8.0213 -7.8848 -7.8848 2.3364 2.3364 2.3981 2.3981 2.6113 2.6113 2.7383 2.7383 4.5189 4.5189 4.6347 4.6347 4.8877 4.8877 5.0965 5.0965 5.9828 5.9828 6.1081 6.1081 8.1555 8.1555 8.2970 8.2970 10.1493 10.1493 10.5084 10.5084 12.4262 12.4262 12.5534 12.5534 13.0264 13.0264 13.2226 13.2226 14.5390 14.5390 14.7292 14.7292 15.9989 15.9989 16.2955 16.2955 k = 0.4298 0.4298-0.0000 ( 2246 PWs) bands (ev): -8.2770 -8.2770 -8.0886 -8.0886 -8.0231 -8.0231 -7.8726 -7.8726 2.3259 2.3259 2.3956 2.3956 2.5854 2.5854 2.7402 2.7402 4.5003 4.5003 4.6235 4.6235 4.8834 4.8834 5.1476 5.1476 5.9949 5.9949 6.1444 6.1444 8.1347 8.1347 8.3024 8.3024 10.1309 10.1309 10.5886 10.5886 12.3800 12.3800 12.5141 12.5141 13.0558 13.0558 13.2617 13.2617 14.4935 14.4935 14.7228 14.7228 15.9437 15.9437 16.3208 16.3208 k = 0.4211 0.4211-0.0000 ( 2246 PWs) bands (ev): -8.2965 -8.2965 -8.0809 -8.0809 -8.0232 -8.0232 -7.8605 -7.8605 2.3149 2.3149 2.3920 2.3920 2.5587 2.5587 2.7423 2.7423 4.4774 4.4774 4.6068 4.6068 4.8832 4.8832 5.2063 5.2063 6.0089 6.0089 6.1830 6.1830 8.1152 8.1152 8.3083 8.3083 10.1104 10.1104 10.6749 10.6749 12.3313 12.3313 12.4697 12.4697 13.0894 13.0894 13.3028 13.3028 14.4426 14.4426 14.7130 14.7130 15.8853 15.8853 16.3488 16.3488 k = 0.4123 0.4123-0.0000 ( 2248 PWs) bands (ev): -8.3170 -8.3170 -8.0739 -8.0739 -8.0213 -8.0213 -7.8486 -7.8486 2.3034 2.3034 2.3871 2.3871 2.5317 2.5317 2.7445 2.7445 4.4500 4.4500 4.5854 4.5854 4.8876 4.8876 5.2715 5.2715 6.0248 6.0248 6.2238 6.2238 8.0974 8.0974 8.3148 8.3148 10.0879 10.0879 10.7664 10.7664 12.2803 12.2803 12.4206 12.4206 13.1260 13.1260 13.3464 13.3464 14.3862 14.3862 14.6987 14.6987 15.8252 15.8252 16.3792 16.3792 k = 0.4035 0.4035-0.0000 ( 2256 PWs) bands (ev): -8.3384 -8.3384 -8.0679 -8.0679 -8.0173 -8.0173 -7.8369 -7.8369 2.2917 2.2917 2.3806 2.3806 2.5054 2.5054 2.7469 2.7469 4.4182 4.4182 4.5598 4.5598 4.8962 4.8962 5.3424 5.3424 6.0426 6.0426 6.2663 6.2663 8.0821 8.0821 8.3218 8.3218 10.0636 10.0636 10.8618 10.8618 12.2274 12.2274 12.3672 12.3672 13.1646 13.1646 13.3932 13.3932 14.3243 14.3243 14.6786 14.6786 15.7655 15.7655 16.4117 16.4117 k = 0.3947 0.3947-0.0000 ( 2266 PWs) bands (ev): -8.3608 -8.3608 -8.0627 -8.0627 -8.0112 -8.0112 -7.8255 -7.8255 2.2797 2.2797 2.3720 2.3720 2.4807 2.4807 2.7494 2.7494 4.3825 4.3825 4.5305 4.5305 4.9091 4.9091 5.4179 5.4179 6.0624 6.0624 6.3103 6.3103 8.0696 8.0696 8.3295 8.3295 10.0376 10.0376 10.9604 10.9604 12.1729 12.1729 12.3100 12.3100 13.2042 13.2042 13.4438 13.4438 14.2572 14.2572 14.6513 14.6513 15.7084 15.7084 16.4460 16.4460 k = 0.3860 0.3860-0.0000 ( 2266 PWs) bands (ev): -8.3840 -8.3840 -8.0583 -8.0583 -8.0033 -8.0033 -7.8144 -7.8144 2.2676 2.2676 2.3607 2.3607 2.4585 2.4585 2.7521 2.7521 4.3434 4.3434 4.4979 4.4979 4.9260 4.9260 5.4973 5.4973 6.0844 6.0844 6.3554 6.3554 8.0603 8.0603 8.3377 8.3377 10.0101 10.0101 11.0610 11.0610 12.1170 12.1170 12.2493 12.2493 13.2438 13.2438 13.4988 13.4988 14.1848 14.1848 14.6154 14.6154 15.6561 15.6561 16.4821 16.4821 k = 0.3772 0.3772-0.0000 ( 2266 PWs) bands (ev): -8.4079 -8.4079 -8.0543 -8.0543 -7.9938 -7.9938 -7.8034 -7.8034 2.2555 2.2555 2.3462 2.3462 2.4397 2.4397 2.7550 2.7550 4.3015 4.3015 4.4622 4.4622 4.9465 4.9465 5.5795 5.5795 6.1088 6.1088 6.4016 6.4016 8.0543 8.0543 8.3466 8.3466 9.9810 9.9810 11.1625 11.1625 12.0603 12.0603 12.1855 12.1855 13.2827 13.2827 13.5587 13.5587 14.1073 14.1073 14.5695 14.5695 15.6109 15.6109 16.5195 16.5195 k = 0.3684 0.3684-0.0000 ( 2262 PWs) bands (ev): -8.4324 -8.4324 -8.0505 -8.0505 -7.9832 -7.9832 -7.7928 -7.7928 2.2435 2.2435 2.3286 2.3286 2.4244 2.4244 2.7582 2.7582 4.2574 4.2574 4.4236 4.4236 4.9704 4.9704 5.6638 5.6638 6.1360 6.1360 6.4487 6.4487 8.0518 8.0518 8.3559 8.3559 9.9506 9.9506 11.2634 11.2634 12.0034 12.0034 12.1189 12.1189 13.3202 13.3202 13.6237 13.6237 14.0250 14.0250 14.5129 14.5129 15.5743 15.5743 16.5582 16.5582 k = 0.3596 0.3596-0.0000 ( 2258 PWs) bands (ev): -8.4575 -8.4575 -8.0468 -8.0468 -7.9718 -7.9718 -7.7824 -7.7824 2.2317 2.2317 2.3087 2.3087 2.4122 2.4122 2.7615 2.7615 4.2115 4.2115 4.3824 4.3824 4.9976 4.9976 5.7489 5.7489 6.1666 6.1666 6.4965 6.4965 8.0527 8.0527 8.3659 8.3659 9.9189 9.9189 11.3616 11.3616 11.9475 11.9475 12.0502 12.0502 13.3562 13.3562 13.6938 13.6938 13.9380 13.9380 14.4455 14.4455 15.5474 15.5474 16.5978 16.5978 k = 0.3509 0.3509-0.0000 ( 2264 PWs) bands (ev): -8.4831 -8.4831 -8.0429 -8.0429 -7.9596 -7.9596 -7.7722 -7.7722 2.2200 2.2200 2.2877 2.2877 2.4020 2.4020 2.7651 2.7651 4.1643 4.1643 4.3387 4.3387 5.0279 5.0279 5.8338 5.8338 6.2013 6.2013 6.5449 6.5449 8.0570 8.0570 8.3763 8.3763 9.8861 9.8861 11.4528 11.4528 11.8954 11.8954 11.9801 11.9801 13.3902 13.3902 13.7683 13.7683 13.8468 13.8468 14.3683 14.3683 15.5305 15.5305 16.6382 16.6382 k = 0.3421 0.3421-0.0000 ( 2264 PWs) bands (ev): -8.5092 -8.5092 -8.0389 -8.0389 -7.9468 -7.9468 -7.7623 -7.7623 2.2087 2.2087 2.2665 2.2665 2.3932 2.3932 2.7690 2.7690 4.1161 4.1161 4.2928 4.2928 5.0612 5.0612 5.9165 5.9165 6.2415 6.2415 6.5939 6.5939 8.0645 8.0645 8.3873 8.3873 9.8522 9.8522 11.5280 11.5280 11.8521 11.8521 11.9120 11.9120 13.4221 13.4221 13.7509 13.7509 13.8478 13.8478 14.2832 14.2832 15.5233 15.5233 16.6792 16.6792 k = 0.3333 0.3333-0.0000 ( 2268 PWs) bands (ev): -8.5356 -8.5356 -8.0348 -8.0348 -7.9336 -7.9336 -7.7527 -7.7527 2.1976 2.1976 2.2458 2.2458 2.3853 2.3853 2.7733 2.7733 4.0672 4.0672 4.2450 4.2450 5.0974 5.0974 5.9952 5.9952 6.2888 6.2888 6.6433 6.6433 8.0751 8.0751 8.3987 8.3987 9.8173 9.8173 11.5683 11.5683 11.8099 11.8099 11.8717 11.8717 13.4512 13.4512 13.6528 13.6528 13.9282 13.9282 14.1943 14.1943 15.5250 15.5250 16.7206 16.7206 k = 0.3246 0.3246-0.0000 ( 2266 PWs) bands (ev): -8.5624 -8.5624 -8.0304 -8.0304 -7.9200 -7.9200 -7.7433 -7.7433 2.1869 2.1869 2.2261 2.2261 2.3779 2.3779 2.7779 2.7779 4.0178 4.0178 4.1955 4.1955 5.1364 5.1364 6.0676 6.0676 6.3451 6.3451 6.6932 6.6932 8.0886 8.0886 8.4106 8.4106 9.7816 9.7816 11.5593 11.5593 11.7429 11.7429 11.8986 11.8986 13.4745 13.4745 13.5545 13.5545 13.9960 13.9960 14.1184 14.1184 15.5350 15.5350 16.7623 16.7623 k = 0.3158 0.3158-0.0000 ( 2266 PWs) bands (ev): -8.5894 -8.5894 -8.0259 -8.0259 -7.9060 -7.9060 -7.7340 -7.7340 2.1762 2.1762 2.2080 2.2080 2.3708 2.3708 2.7830 2.7830 3.9681 3.9681 4.1446 4.1446 5.1782 5.1782 6.1322 6.1322 6.4114 6.4114 6.7435 6.7435 8.1047 8.1047 8.4230 8.4230 9.7452 9.7452 11.5154 11.5154 11.6679 11.6679 11.9596 11.9596 13.4375 13.4375 13.5102 13.5102 13.9676 13.9676 14.1424 14.1424 15.5523 15.5523 16.8040 16.8040 k = 0.3070 0.3070-0.0000 ( 2264 PWs) bands (ev): -8.6166 -8.6166 -8.0212 -8.0212 -7.8918 -7.8918 -7.7251 -7.7251 2.1655 2.1655 2.1918 2.1918 2.3640 2.3640 2.7885 2.7885 3.9184 3.9184 4.0926 4.0926 5.2226 5.2226 6.1893 6.1893 6.4873 6.4873 6.7942 6.7942 8.1232 8.1232 8.4359 8.4359 9.7080 9.7080 11.4548 11.4548 11.5911 11.5911 12.0284 12.0284 13.3369 13.3369 13.5211 13.5211 13.8850 13.8850 14.2294 14.2294 15.5764 15.5764 16.8457 16.8457 k = 0.2982 0.2982-0.0000 ( 2264 PWs) bands (ev): -8.6438 -8.6438 -8.0164 -8.0164 -7.8773 -7.8773 -7.7163 -7.7163 2.1544 2.1544 2.1780 2.1780 2.3572 2.3572 2.7945 2.7945 3.8689 3.8689 4.0398 4.0398 5.2697 5.2697 6.2405 6.2405 6.5707 6.5707 6.8453 6.8453 8.1438 8.1438 8.4491 8.4491 9.6703 9.6703 11.3855 11.3855 11.5139 11.5139 12.0925 12.0925 13.2334 13.2334 13.5208 13.5208 13.8102 13.8102 14.3271 14.3271 15.6066 15.6066 16.8871 16.8871 k = 0.2895 0.2895-0.0000 ( 2264 PWs) bands (ev): -8.6712 -8.6712 -8.0115 -8.0115 -7.8627 -7.8627 -7.7077 -7.7077 2.1430 2.1430 2.1667 2.1667 2.3506 2.3506 2.8011 2.8011 3.8195 3.8195 3.9864 3.9864 5.3194 5.3194 6.2879 6.2879 6.6594 6.6594 6.8969 6.8969 8.1662 8.1662 8.4628 8.4628 9.6321 9.6321 11.3106 11.3106 11.4368 11.4368 12.1441 12.1441 13.1318 13.1318 13.4965 13.4965 13.7626 13.7626 14.4296 14.4296 15.6426 15.6426 16.9281 16.9281 k = 0.2807 0.2807-0.0000 ( 2262 PWs) bands (ev): -8.6985 -8.6985 -8.0065 -8.0065 -7.8479 -7.8479 -7.6992 -7.6992 2.1315 2.1315 2.1576 2.1576 2.3441 2.3441 2.8082 2.8082 3.7706 3.7706 3.9326 3.9326 5.3717 5.3717 6.3329 6.3329 6.7512 6.7512 6.9491 6.9491 8.1902 8.1902 8.4768 8.4768 9.5935 9.5935 11.2315 11.2315 11.3601 11.3601 12.1759 12.1759 13.0336 13.0336 13.4487 13.4487 13.7473 13.7473 14.5355 14.5355 15.6839 15.6839 16.9686 16.9686 k = 0.2719 0.2719-0.0000 ( 2262 PWs) bands (ev): -8.7258 -8.7258 -8.0014 -8.0014 -7.8331 -7.8331 -7.6910 -7.6910 2.1206 2.1206 2.1500 2.1500 2.3377 2.3377 2.8161 2.8161 3.7222 3.7222 3.8788 3.8788 5.4266 5.4266 6.3769 6.3769 6.8443 6.8443 7.0022 7.0022 8.2156 8.2156 8.4912 8.4912 9.5545 9.5545 11.1490 11.1490 11.2840 11.2840 12.1813 12.1813 12.9387 12.9387 13.3957 13.3957 13.7532 13.7532 14.6442 14.6442 15.7303 15.7303 17.0084 17.0084 k = 0.2632 0.2632-0.0000 ( 2262 PWs) bands (ev): -8.7529 -8.7529 -7.9963 -7.9963 -7.8182 -7.8182 -7.6829 -7.6829 2.1106 2.1106 2.1437 2.1437 2.3313 2.3313 2.8246 2.8246 3.6744 3.6744 3.8251 3.8251 5.4841 5.4841 6.4205 6.4205 6.9372 6.9372 7.0570 7.0570 8.2420 8.2420 8.5060 8.5060 9.5154 9.5154 11.0636 11.0636 11.2084 11.2084 12.1563 12.1563 12.8442 12.8442 13.3559 13.3559 13.7693 13.7693 14.7555 14.7555 15.7816 15.7816 17.0472 17.0472 k = 0.2544 0.2544-0.0000 ( 2266 PWs) bands (ev): -8.7798 -8.7798 -7.9913 -7.9913 -7.8034 -7.8034 -7.6750 -7.6750 2.1018 2.1018 2.1382 2.1382 2.3251 2.3251 2.8339 2.8339 3.6274 3.6274 3.7718 3.7718 5.5440 5.5440 6.4642 6.4642 7.0271 7.0271 7.1152 7.1152 8.2693 8.2693 8.5211 8.5211 9.4761 9.4761 10.9759 10.9759 11.1332 11.1332 12.1013 12.1013 12.7452 12.7452 13.3393 13.3393 13.7902 13.7902 14.8687 14.8687 15.8375 15.8375 17.0848 17.0848 k = 0.2456 0.2456-0.0000 ( 2266 PWs) bands (ev): -8.8065 -8.8065 -7.9862 -7.9862 -7.7886 -7.7886 -7.6673 -7.6673 2.0941 2.0941 2.1336 2.1336 2.3189 2.3189 2.8440 2.8440 3.5813 3.5813 3.7191 3.7191 5.6065 5.6065 6.5084 6.5084 7.1091 7.1091 7.1813 7.1813 8.2972 8.2972 8.5365 8.5365 9.4368 9.4368 10.8863 10.8863 11.0583 11.0583 12.0214 12.0214 12.6385 12.6385 13.3471 13.3471 13.8135 13.8135 14.9837 14.9837 15.8980 15.8980 17.1203 17.1203 k = 0.2368 0.2368-0.0000 ( 2267 PWs) bands (ev): -8.8329 -8.8329 -7.9811 -7.9811 -7.7739 -7.7739 -7.6597 -7.6597 2.0876 2.0876 2.1296 2.1296 2.3129 2.3129 2.8549 2.8549 3.5363 3.5363 3.6671 3.6671 5.6714 5.6714 6.5532 6.5532 7.1786 7.1786 7.2593 7.2593 8.3256 8.3256 8.5521 8.5521 9.3976 9.3976 10.7951 10.7951 10.9838 10.9838 11.9231 11.9231 12.5236 12.5236 13.3747 13.3747 13.8379 13.8379 15.0999 15.0999 15.9627 15.9627 17.1522 17.1522 k = 0.2281 0.2281-0.0000 ( 2259 PWs) bands (ev): -8.8588 -8.8588 -7.9762 -7.9762 -7.7593 -7.7593 -7.6522 -7.6522 2.0823 2.0823 2.1262 2.1262 2.3070 2.3070 2.8667 2.8667 3.4923 3.4923 3.6161 3.6161 5.7388 5.7388 6.5987 6.5987 7.2390 7.2390 7.3456 7.3456 8.3543 8.3543 8.5680 8.5680 9.3587 9.3587 10.7026 10.7026 10.9094 10.9094 11.8125 11.8125 12.4019 12.4019 13.4161 13.4161 13.8628 13.8628 15.2169 15.2169 16.0314 16.0314 17.1745 17.1745 k = 0.2193 0.2193-0.0000 ( 2259 PWs) bands (ev): -8.8844 -8.8844 -7.9713 -7.9713 -7.7450 -7.7450 -7.6449 -7.6449 2.0781 2.0781 2.1232 2.1232 2.3013 2.3013 2.8793 2.8793 3.4496 3.4496 3.5663 3.5663 5.8085 5.8085 6.6452 6.6452 7.2954 7.2954 7.4344 7.4344 8.3832 8.3832 8.5840 8.5840 9.3201 9.3201 10.6089 10.6089 10.8353 10.8353 11.6939 11.6939 12.2751 12.2751 13.4658 13.4658 13.8880 13.8880 15.3342 15.3342 16.1040 16.1040 17.1634 17.1634 k = 0.2105 0.2105-0.0000 ( 2263 PWs) bands (ev): -8.9095 -8.9095 -7.9665 -7.9665 -7.7308 -7.7308 -7.6378 -7.6378 2.0749 2.0749 2.1206 2.1206 2.2957 2.2957 2.8927 2.8927 3.4082 3.4082 3.5177 3.5177 5.8806 5.8806 6.6925 6.6925 7.3502 7.3502 7.5230 7.5230 8.4120 8.4120 8.6002 8.6002 9.2820 9.2820 10.5143 10.5143 10.7615 10.7615 11.5704 11.5704 12.1446 12.1446 13.5202 13.5202 13.9130 13.9130 15.4510 15.4510 16.1799 16.1799 17.0940 17.0940 k = 0.2018 0.2018-0.0000 ( 2265 PWs) bands (ev): -8.9340 -8.9340 -7.9619 -7.9619 -7.7169 -7.7169 -7.6308 -7.6308 2.0727 2.0727 2.1184 2.1184 2.2903 2.2903 2.9069 2.9069 3.3682 3.3682 3.4706 3.4706 5.9550 5.9550 6.7408 6.7408 7.4045 7.4045 7.6101 7.6101 8.4409 8.4409 8.6164 8.6164 9.2445 9.2445 10.4191 10.4191 10.6879 10.6879 11.4443 11.4443 12.0113 12.0113 13.5766 13.5766 13.9378 13.9378 15.5665 15.5665 16.2589 16.2589 17.0022 17.0022 k = 0.1930 0.1930-0.0000 ( 2265 PWs) bands (ev): -8.9579 -8.9579 -7.9574 -7.9574 -7.7033 -7.7033 -7.6240 -7.6240 2.0714 2.0714 2.1164 2.1164 2.2852 2.2852 2.9218 2.9218 3.3299 3.3299 3.4251 3.4251 6.0317 6.0317 6.7900 6.7900 7.4585 7.4585 7.6950 7.6950 8.4697 8.4697 8.6325 8.6325 9.2079 9.2079 10.3232 10.3232 10.6146 10.6146 11.3172 11.3172 11.8762 11.8762 13.6332 13.6332 13.9623 13.9623 15.6790 15.6790 16.3404 16.3404 16.9103 16.9103 k = 0.1842 0.1842-0.0000 ( 2265 PWs) bands (ev): -8.9811 -8.9811 -7.9530 -7.9530 -7.6901 -7.6901 -7.6174 -7.6174 2.0708 2.0708 2.1146 2.1146 2.2802 2.2802 2.9372 2.9372 3.2933 3.2933 3.3815 3.3815 6.1106 6.1106 6.8401 6.8401 7.5125 7.5125 7.7771 7.7771 8.4984 8.4984 8.6484 8.6484 9.1724 9.1724 10.2270 10.2270 10.5418 10.5418 11.1903 11.1903 11.7399 11.7399 13.6890 13.6890 13.9863 13.9863 15.7866 15.7866 16.4238 16.4238 16.8252 16.8252 k = 0.1754 0.1754-0.0000 ( 2265 PWs) bands (ev): -9.0037 -9.0037 -7.9488 -7.9488 -7.6772 -7.6772 -7.6109 -7.6109 2.0708 2.0708 2.1129 2.1129 2.2755 2.2755 2.9529 2.9529 3.2585 3.2585 3.3399 3.3399 6.1916 6.1916 6.8912 6.8912 7.5664 7.5664 7.8558 7.8558 8.5269 8.5269 8.6639 8.6639 9.1382 9.1382 10.1305 10.1305 10.4694 10.4694 11.0646 11.0646 11.6027 11.6027 13.7432 13.7432 14.0097 14.0097 15.8855 15.8855 16.5077 16.5077 16.7525 16.7525 k = 0.1667 0.1667-0.0000 ( 2261 PWs) bands (ev): -9.0255 -9.0255 -7.9448 -7.9448 -7.6647 -7.6647 -7.6046 -7.6046 2.0715 2.0715 2.1112 2.1112 2.2710 2.2710 2.9685 2.9685 3.2258 3.2258 3.3008 3.3008 6.2747 6.2747 6.9431 6.9431 7.6204 7.6204 7.9309 7.9309 8.5552 8.5552 8.6789 8.6789 9.1058 9.1058 10.0340 10.0340 10.3977 10.3977 10.9408 10.9408 11.4653 11.4653 13.7952 13.7952 14.0325 14.0325 15.9697 15.9697 16.5878 16.5878 16.7025 16.7025 k = 0.1579 0.1579-0.0000 ( 2269 PWs) bands (ev): -9.0465 -9.0465 -7.9410 -7.9410 -7.6527 -7.6527 -7.5985 -7.5985 2.0725 2.0725 2.1096 2.1096 2.2668 2.2668 2.9834 2.9834 3.1953 3.1953 3.2645 3.2645 6.3598 6.3598 6.9959 6.9959 7.6745 7.6745 8.0016 8.0016 8.5830 8.5830 8.6934 8.6934 9.0755 9.0755 9.9377 9.9377 10.3266 10.3266 10.8195 10.8195 11.3278 11.3278 13.8447 13.8447 14.0546 14.0546 16.0299 16.0299 16.6354 16.6354 16.7124 16.7124 k = 0.1491 0.1491-0.0000 ( 2261 PWs) bands (ev): -9.0666 -9.0666 -7.9373 -7.9373 -7.6411 -7.6411 -7.5927 -7.5927 2.0739 2.0739 2.1080 2.1080 2.2629 2.2629 2.9965 2.9965 3.1670 3.1670 3.2321 3.2321 6.4467 6.4467 7.0494 7.0494 7.7286 7.7286 8.0677 8.0677 8.6097 8.6097 8.7075 8.7075 9.0479 9.0479 9.8420 9.8420 10.2563 10.2563 10.7013 10.7013 11.1908 11.1908 13.8916 13.8916 14.0760 14.0760 16.0570 16.0570 16.6544 16.6544 16.7865 16.7865 k = 0.1404 0.1404-0.0000 ( 2265 PWs) bands (ev): -9.0858 -9.0858 -7.9339 -7.9339 -7.6301 -7.6301 -7.5870 -7.5870 2.0755 2.0755 2.1064 2.1064 2.2593 2.2593 3.0063 3.0063 3.1408 3.1408 3.2054 3.2054 6.5353 6.5353 7.1036 7.1036 7.7827 7.7827 8.1288 8.1288 8.6339 8.6339 8.7220 8.7220 9.0236 9.0236 9.7470 9.7470 10.1870 10.1870 10.5866 10.5866 11.0545 11.0545 13.9356 13.9356 14.0964 14.0964 16.0502 16.0502 16.6988 16.6988 16.8710 16.8710 k = 0.1316 0.1316-0.0000 ( 2261 PWs) bands (ev): -9.1041 -9.1041 -7.9306 -7.9306 -7.6195 -7.6195 -7.5816 -7.5816 2.0772 2.0772 2.1048 2.1048 2.2561 2.2561 3.0108 3.0108 3.1158 3.1158 3.1870 3.1870 6.6255 6.6255 7.1584 7.1584 7.8368 7.8368 8.1846 8.1846 8.6529 8.6529 8.7387 8.7387 9.0033 9.0033 9.6534 9.6534 10.1188 10.1188 10.4757 10.4757 10.9193 10.9193 13.9769 13.9769 14.1160 14.1160 16.0184 16.0184 16.7681 16.7681 16.9564 16.9564 k = 0.1228 0.1228-0.0000 ( 2261 PWs) bands (ev): -9.1214 -9.1214 -7.9276 -7.9276 -7.6095 -7.6095 -7.5765 -7.5765 2.0789 2.0789 2.1031 2.1031 2.2532 2.2532 3.0089 3.0089 3.0909 3.0909 3.1790 3.1790 6.7172 6.7172 7.2137 7.2137 7.8908 7.8908 8.2349 8.2349 8.6640 8.6640 8.7597 8.7597 8.9875 8.9875 9.5617 9.5617 10.0520 10.0520 10.3690 10.3690 10.7855 10.7855 14.0152 14.0152 14.1346 14.1346 15.9727 15.9727 16.8522 16.8522 17.0406 17.0406 k = 0.1140 0.1140-0.0000 ( 2257 PWs) bands (ev): -9.1377 -9.1377 -7.9248 -7.9248 -7.6001 -7.6001 -7.5716 -7.5716 2.0805 2.0805 2.1014 2.1014 2.2507 2.2507 3.0010 3.0010 3.0662 3.0662 3.1810 3.1810 6.8100 6.8100 7.2693 7.2693 7.9446 7.9446 8.2798 8.2798 8.6659 8.6659 8.7850 8.7850 8.9765 8.9765 9.4728 9.4728 9.9867 9.9867 10.2666 10.2666 10.6536 10.6536 14.0507 14.0507 14.1522 14.1522 15.9206 15.9206 16.9434 16.9434 17.1227 17.1227 k = 0.1053 0.1053-0.0000 ( 2251 PWs) bands (ev): -9.1529 -9.1529 -7.9222 -7.9222 -7.5913 -7.5913 -7.5670 -7.5670 2.0820 2.0820 2.0997 2.0997 2.2485 2.2485 2.9893 2.9893 3.0419 3.0419 3.1901 3.1901 6.9038 6.9038 7.3250 7.3250 7.9981 7.9981 8.3194 8.3194 8.6601 8.6601 8.8123 8.8123 8.9701 8.9701 9.3878 9.3878 9.9233 9.9233 10.1688 10.1688 10.5240 10.5240 14.0834 14.0834 14.1687 14.1687 15.8666 15.8666 17.0368 17.0368 17.2020 17.2020 k = 0.0965 0.0965-0.0000 ( 2251 PWs) bands (ev): -9.1670 -9.1670 -7.9198 -7.9198 -7.5832 -7.5832 -7.5627 -7.5627 2.0833 2.0833 2.0980 2.0980 2.2467 2.2467 2.9759 2.9759 3.0187 3.0187 3.2033 3.2033 6.9983 6.9983 7.3806 7.3806 8.0510 8.0510 8.3539 8.3539 8.6482 8.6482 8.8382 8.8382 8.9678 8.9678 9.3087 9.3087 9.8619 9.8619 10.0757 10.0757 10.3972 10.3972 14.1133 14.1133 14.1841 14.1841 15.8133 15.8133 17.1293 17.1293 17.2778 17.2778 k = 0.0877 0.0877-0.0000 ( 2261 PWs) bands (ev): -9.1800 -9.1800 -7.9176 -7.9176 -7.5757 -7.5757 -7.5587 -7.5587 2.0843 2.0843 2.0962 2.0962 2.2453 2.2453 2.9623 2.9623 2.9970 2.9970 3.2187 3.2187 7.0931 7.0931 7.4359 7.4359 8.1033 8.1033 8.3838 8.3838 8.6320 8.6320 8.8570 8.8570 8.9704 8.9704 9.2389 9.2389 9.8030 9.8030 9.9876 9.9876 10.2737 10.2737 14.1405 14.1405 14.1983 14.1983 15.7623 15.7623 17.2188 17.2188 17.3495 17.3495 k = 0.0789 0.0789-0.0000 ( 2261 PWs) bands (ev): -9.1919 -9.1919 -7.9156 -7.9156 -7.5688 -7.5688 -7.5551 -7.5551 2.0851 2.0851 2.0946 2.0946 2.2442 2.2442 2.9491 2.9491 2.9770 2.9770 3.2349 3.2349 7.1878 7.1878 7.4904 7.4904 8.1545 8.1545 8.4095 8.4095 8.6126 8.6126 8.8595 8.8595 8.9807 8.9807 9.1832 9.1832 9.7469 9.7469 9.9046 9.9046 10.1543 10.1543 14.1649 14.1649 14.2113 14.2113 15.7145 15.7145 17.3039 17.3039 17.4165 17.4165 k = 0.0702 0.0702-0.0000 ( 2263 PWs) bands (ev): -9.2025 -9.2025 -7.9139 -7.9139 -7.5626 -7.5626 -7.5518 -7.5518 2.0856 2.0856 2.0930 2.0930 2.2434 2.2434 2.9370 2.9370 2.9590 2.9590 3.2511 3.2511 7.2817 7.2817 7.5437 7.5437 8.2043 8.2043 8.4313 8.4313 8.5914 8.5914 8.8388 8.8388 9.0000 9.0000 9.1462 9.1462 9.6940 9.6940 9.8269 9.8269 10.0397 10.0397 14.1867 14.1867 14.2230 14.2230 15.6705 15.6705 17.3828 17.3828 17.4784 17.4784 k = 0.0614 0.0614-0.0000 ( 2263 PWs) bands (ev): -9.2120 -9.2120 -7.9123 -7.9123 -7.5571 -7.5571 -7.5488 -7.5488 2.0860 2.0860 2.0915 2.0915 2.2429 2.2429 2.9261 2.9261 2.9430 2.9430 3.2665 3.2665 7.3742 7.3742 7.5952 7.5952 8.2521 8.2521 8.4495 8.4495 8.5690 8.5690 8.7975 8.7975 9.0250 9.0250 9.1282 9.1282 9.6447 9.6447 9.7548 9.7548 9.9309 9.9309 14.2059 14.2059 14.2334 14.2334 15.6310 15.6310 17.4544 17.4544 17.5347 17.5347 k = 0.0526 0.0526-0.0000 ( 2275 PWs) bands (ev): -9.2203 -9.2203 -7.9110 -7.9110 -7.5524 -7.5524 -7.5463 -7.5463 2.0862 2.0862 2.0901 2.0901 2.2426 2.2426 2.9166 2.9166 2.9290 2.9290 3.2807 3.2807 7.4642 7.4642 7.6442 7.6442 8.2973 8.2973 8.4641 8.4641 8.5465 8.5465 8.7437 8.7437 9.0521 9.0521 9.1243 9.1243 9.5994 9.5994 9.6886 9.6886 9.8292 9.8292 14.2224 14.2224 14.2425 14.2425 15.5961 15.5961 17.5174 17.5174 17.5852 17.5852 k = 0.0439 0.0439-0.0000 ( 2275 PWs) bands (ev): -9.2273 -9.2273 -7.9099 -7.9099 -7.5483 -7.5483 -7.5441 -7.5441 2.0862 2.0862 2.0888 2.0888 2.2424 2.2424 2.9085 2.9085 2.9171 2.9171 3.2934 3.2934 7.5503 7.5503 7.6896 7.6896 8.3390 8.3390 8.4747 8.4747 8.5248 8.5248 8.6855 8.6855 9.0795 9.0795 9.1294 9.1294 9.5584 9.5584 9.6287 9.6287 9.7363 9.7363 14.2364 14.2364 14.2503 14.2503 15.5661 15.5661 17.5704 17.5704 17.6297 17.6297 k = 0.0351 0.0351-0.0000 ( 2275 PWs) bands (ev): -9.2330 -9.2330 -7.9089 -7.9089 -7.5450 -7.5450 -7.5423 -7.5423 2.0861 2.0861 2.0878 2.0878 2.2424 2.2424 2.9018 2.9018 2.9074 2.9074 3.3042 3.3042 7.6305 7.6305 7.7302 7.7302 8.3760 8.3760 8.4797 8.4797 8.5051 8.5051 8.6294 8.6294 9.1061 9.1061 9.1396 9.1396 9.5218 9.5218 9.5753 9.5753 9.6548 9.6548 14.2478 14.2478 14.2567 14.2567 15.5414 15.5414 17.6125 17.6125 17.6679 17.6679 k = 0.0263 0.0263-0.0000 ( 2279 PWs) bands (ev): -9.2375 -9.2375 -7.9083 -7.9083 -7.5424 -7.5424 -7.5409 -7.5409 2.0861 2.0861 2.0870 2.0870 2.2424 2.2424 2.8966 2.8966 2.8998 2.8998 3.3128 3.3128 7.7019 7.7019 7.7645 7.7645 8.4068 8.4068 8.4756 8.4756 8.4890 8.4890 8.5833 8.5833 9.1312 9.1312 9.1521 9.1521 9.4899 9.4899 9.5275 9.5275 9.5893 9.5893 14.2567 14.2567 14.2617 14.2617 15.5220 15.5220 17.6431 17.6431 17.6993 17.6993 k = 0.0175 0.0175-0.0000 ( 2295 PWs) bands (ev): -9.2407 -9.2407 -7.9078 -7.9078 -7.5406 -7.5406 -7.5399 -7.5399 2.0860 2.0860 2.0864 2.0864 2.2425 2.2425 2.8930 2.8930 2.8944 2.8944 3.3191 3.3191 7.7601 7.7601 7.7908 7.7908 8.4297 8.4297 8.4651 8.4651 8.4713 8.4713 8.5563 8.5563 9.1537 9.1537 9.1644 9.1644 9.4637 9.4637 9.4844 9.4844 9.5450 9.5450 14.2630 14.2630 14.2652 14.2652 15.5080 15.5080 17.6629 17.6629 17.7227 17.7227 k = 0.0088 0.0088-0.0000 ( 2301 PWs) bands (ev): -9.2427 -9.2427 -7.9075 -7.9075 -7.5395 -7.5395 -7.5393 -7.5393 2.0859 2.0859 2.0860 2.0860 2.2425 2.2425 2.8907 2.8907 2.8911 2.8911 3.3229 3.3229 7.7992 7.7992 7.8074 7.8074 8.4404 8.4404 8.4546 8.4546 8.4573 8.4573 8.5466 8.5466 9.1705 9.1705 9.1736 9.1736 9.4457 9.4457 9.4517 9.4517 9.5214 9.5214 14.2668 14.2668 14.2673 14.2673 15.4996 15.4996 17.6736 17.6736 17.7373 17.7373 k = 0.0000 0.0000 0.0000 ( 2301 PWs) bands (ev): -9.2433 -9.2433 -7.9074 -7.9074 -7.5391 -7.5391 -7.5391 -7.5391 2.0859 2.0859 2.0859 2.0859 2.2425 2.2425 2.8900 2.8900 2.8900 2.8900 3.3242 3.3242 7.8131 7.8131 7.8131 7.8131 8.4374 8.4374 8.4541 8.4541 8.4541 8.4541 8.5445 8.5445 9.1770 9.1770 9.1770 9.1770 9.4392 9.4392 9.4392 9.4392 9.5141 9.5141 14.2680 14.2680 14.2680 14.2680 15.4968 15.4968 17.6770 17.6770 17.7422 17.7422 k = 0.0000 0.0000 0.0000 ( 2301 PWs) bands (ev): -9.2433 -9.2433 -7.9074 -7.9074 -7.5391 -7.5391 -7.5391 -7.5391 2.0859 2.0859 2.0859 2.0859 2.2425 2.2425 2.8900 2.8900 2.8900 2.8900 3.3242 3.3242 7.8131 7.8131 7.8131 7.8131 8.4374 8.4374 8.4541 8.4541 8.4541 8.4541 8.5445 8.5445 9.1770 9.1770 9.1770 9.1770 9.4392 9.4392 9.4392 9.4392 9.5141 9.5141 14.2680 14.2680 14.2680 14.2680 15.4968 15.4968 17.6770 17.6770 17.7422 17.7422 k = 0.0072 0.0072 0.0072 ( 2301 PWs) bands (ev): -9.2427 -9.2427 -7.9075 -7.9075 -7.5395 -7.5395 -7.5393 -7.5393 2.0859 2.0859 2.0860 2.0860 2.2425 2.2425 2.8907 2.8907 2.8911 2.8911 3.3229 3.3229 7.7995 7.7995 7.8066 7.8066 8.4422 8.4422 8.4522 8.4522 8.4580 8.4580 8.5467 8.5467 9.1703 9.1703 9.1735 9.1735 9.4455 9.4455 9.4523 9.4523 9.5216 9.5216 14.2667 14.2667 14.2673 14.2673 15.4997 15.4997 17.6735 17.6735 17.7371 17.7371 k = 0.0145 0.0145 0.0145 ( 2292 PWs) bands (ev): -9.2407 -9.2407 -7.9078 -7.9078 -7.5405 -7.5405 -7.5400 -7.5400 2.0861 2.0861 2.0862 2.0862 2.2425 2.2425 2.8930 2.8930 2.8946 2.8946 3.3190 3.3190 7.7614 7.7614 7.7875 7.7875 8.4467 8.4467 8.4476 8.4476 8.4710 8.4710 8.5582 8.5582 9.1524 9.1524 9.1647 9.1647 9.4609 9.4609 9.4893 9.4893 9.5454 9.5454 14.2629 14.2629 14.2650 14.2650 15.5083 15.5083 17.6621 17.6621 17.7229 17.7229 k = 0.0217 0.0217 0.0217 ( 2277 PWs) bands (ev): -9.2374 -9.2374 -7.9083 -7.9083 -7.5424 -7.5424 -7.5410 -7.5410 2.0864 2.0864 2.0867 2.0867 2.2424 2.2424 2.8967 2.8967 2.9002 2.9002 3.3125 3.3125 7.7051 7.7051 7.7563 7.7563 8.4388 8.4388 8.4508 8.4508 8.4785 8.4785 8.5900 8.5900 9.1272 9.1272 9.1539 9.1539 9.4801 9.4801 9.5451 9.5451 9.5866 9.5866 14.2566 14.2566 14.2613 14.2613 15.5226 15.5226 17.6391 17.6391 17.7034 17.7034 k = 0.0290 0.0290 0.0290 ( 2274 PWs) bands (ev): -9.2328 -9.2328 -7.9090 -7.9090 -7.5449 -7.5449 -7.5426 -7.5426 2.0866 2.0866 2.0873 2.0873 2.2424 2.2424 2.9019 2.9019 2.9082 2.9082 3.3036 3.3036 7.6367 7.6367 7.7142 7.7142 8.4296 8.4296 8.4537 8.4537 8.4734 8.4734 8.6409 8.6409 9.0983 9.0983 9.1432 9.1432 9.5018 9.5018 9.6154 9.6154 9.6434 9.6434 14.2476 14.2476 14.2561 14.2561 15.5424 15.5424 17.6010 17.6010 17.6831 17.6831 k = 0.0362 0.0362 0.0362 ( 2274 PWs) bands (ev): -9.2269 -9.2269 -7.9099 -7.9099 -7.5482 -7.5482 -7.5446 -7.5446 2.0869 2.0869 2.0881 2.0881 2.2425 2.2425 2.9086 2.9086 2.9184 2.9184 3.2924 3.2924 7.5605 7.5605 7.6625 7.6625 8.4200 8.4200 8.4541 8.4541 8.4629 8.4629 8.7008 8.7008 9.0681 9.0681 9.1334 9.1334 9.5272 9.5272 9.6969 9.6969 9.7126 9.7126 14.2361 14.2361 14.2493 14.2493 15.5677 15.5677 17.5475 17.5475 17.6629 17.6629 k = 0.0435 0.0435 0.0435 ( 2262 PWs) bands (ev): -9.2197 -9.2197 -7.9110 -7.9110 -7.5522 -7.5522 -7.5469 -7.5469 2.0872 2.0872 2.0890 2.0890 2.2427 2.2427 2.9170 2.9170 2.9310 2.9310 3.2792 3.2792 7.4796 7.4796 7.6030 7.6030 8.4108 8.4108 8.4379 8.4379 8.4640 8.4640 8.7613 8.7613 9.0397 9.0397 9.1247 9.1247 9.5575 9.5575 9.7872 9.7872 9.7921 9.7921 14.2220 14.2220 14.2409 14.2409 15.5982 15.5982 17.4808 17.4808 17.6416 17.6416 k = 0.0507 0.0507 0.0507 ( 2268 PWs) bands (ev): -9.2113 -9.2113 -7.9124 -7.9124 -7.5570 -7.5570 -7.5497 -7.5497 2.0874 2.0874 2.0899 2.0899 2.2432 2.2432 2.9270 2.9270 2.9458 2.9458 3.2640 3.2640 7.3957 7.3957 7.5371 7.5371 8.4022 8.4022 8.4141 8.4141 8.4690 8.4690 8.8131 8.8131 9.0194 9.0194 9.1168 9.1168 9.5939 9.5939 9.8805 9.8805 9.8846 9.8846 14.2053 14.2053 14.2310 14.2310 15.6338 15.6338 17.4029 17.4029 17.6183 17.6183 k = 0.0580 0.0580 0.0580 ( 2262 PWs) bands (ev): -9.2016 -9.2016 -7.9139 -7.9139 -7.5624 -7.5624 -7.5530 -7.5530 2.0875 2.0875 2.0910 2.0910 2.2439 2.2439 2.9387 2.9387 2.9629 2.9629 3.2473 3.2473 7.3102 7.3102 7.4664 7.4664 8.3857 8.3857 8.3942 8.3942 8.4751 8.4751 8.8405 8.8405 9.0212 9.0212 9.1097 9.1097 9.6374 9.6374 9.9766 9.9766 9.9878 9.9878 14.1861 14.1861 14.2195 14.2195 15.6739 15.6739 17.3155 17.3155 17.5929 17.5929 k = 0.0652 0.0652 0.0652 ( 2259 PWs) bands (ev): -9.1907 -9.1907 -7.9156 -7.9156 -7.5685 -7.5685 -7.5566 -7.5566 2.0874 2.0874 2.0920 2.0920 2.2449 2.2449 2.9522 2.9522 2.9824 2.9824 3.2291 3.2291 7.2240 7.2240 7.3920 7.3920 8.3530 8.3530 8.3868 8.3868 8.4820 8.4820 8.8337 8.8337 9.0529 9.0529 9.1032 9.1032 9.6892 9.6892 10.0797 10.0797 10.0957 10.0957 14.1642 14.1642 14.2064 14.2064 15.7183 15.7183 17.2202 17.2202 17.5652 17.5652 k = 0.0725 0.0725 0.0725 ( 2259 PWs) bands (ev): -9.1786 -9.1786 -7.9175 -7.9175 -7.5753 -7.5753 -7.5607 -7.5607 2.0872 2.0872 2.0931 2.0931 2.2462 2.2462 2.9675 2.9675 3.0042 3.0042 3.2098 3.2098 7.1377 7.1377 7.3152 7.3152 8.3161 8.3161 8.3797 8.3797 8.4897 8.4897 8.8055 8.8055 9.0972 9.0972 9.1010 9.1010 9.7501 9.7501 10.1888 10.1888 10.2074 10.2074 14.1398 14.1398 14.1916 14.1916 15.7663 15.7663 17.1186 17.1186 17.5352 17.5352 k = 0.0797 0.0797 0.0797 ( 2241 PWs) bands (ev): -9.1654 -9.1654 -7.9195 -7.9195 -7.5828 -7.5828 -7.5651 -7.5651 2.0870 2.0870 2.0941 2.0941 2.2478 2.2478 2.9847 2.9847 3.0283 3.0283 3.1897 3.1897 7.0518 7.0518 7.2367 7.2367 8.2747 8.2747 8.3729 8.3729 8.4982 8.4982 8.7680 8.7680 9.0916 9.0916 9.1526 9.1526 9.8209 9.8209 10.3035 10.3035 10.3224 10.3224 14.1127 14.1127 14.1751 14.1751 15.8168 15.8168 17.0128 17.0128 17.5032 17.5032 k = 0.0870 0.0870 0.0870 ( 2247 PWs) bands (ev): -9.1510 -9.1510 -7.9217 -7.9217 -7.5908 -7.5908 -7.5699 -7.5699 2.0868 2.0868 2.0950 2.0950 2.2496 2.2496 3.0037 3.0037 3.0547 3.0547 3.1689 3.1689 6.9666 6.9666 7.1573 7.1573 8.2286 8.2286 8.3660 8.3660 8.5074 8.5074 8.7267 8.7267 9.0864 9.0864 9.2022 9.2022 9.9015 9.9015 10.4231 10.4231 10.4400 10.4400 14.0830 14.0830 14.1569 14.1569 15.8682 15.8682 16.9052 16.9052 17.4683 17.4683 k = 0.0942 0.0942 0.0942 ( 2241 PWs) bands (ev): -9.1355 -9.1355 -7.9241 -7.9241 -7.5995 -7.5995 -7.5750 -7.5750 2.0867 2.0867 2.0958 2.0958 2.2517 2.2517 3.0244 3.0244 3.0834 3.0834 3.1478 3.1478 6.8826 6.8826 7.0776 7.0776 8.1775 8.1775 8.3590 8.3590 8.5173 8.5173 8.6836 8.6836 9.0815 9.0815 9.2481 9.2481 9.9915 9.9915 10.5471 10.5471 10.5597 10.5597 14.0506 14.0506 14.1369 14.1369 15.9177 15.9177 16.7995 16.7995 17.4254 17.4254 k = 0.1014 0.1014 0.1014 ( 2241 PWs) bands (ev): -9.1189 -9.1189 -7.9267 -7.9267 -7.6088 -7.6088 -7.5805 -7.5805 2.0868 2.0868 2.0964 2.0964 2.2540 2.2540 3.0463 3.0463 3.1144 3.1144 3.1271 3.1271 6.7998 6.7998 6.9980 6.9980 8.1214 8.1214 8.3516 8.3516 8.5278 8.5278 8.6402 8.6402 9.0772 9.0772 9.2900 9.2900 10.0902 10.0902 10.6750 10.6750 10.6812 10.6812 14.0156 14.0156 14.1151 14.1151 15.9603 15.9603 16.7015 16.7015 17.3805 17.3805 k = 0.1087 0.1087 0.1087 ( 2247 PWs) bands (ev): -9.1013 -9.1013 -7.9294 -7.9294 -7.6187 -7.6187 -7.5864 -7.5864 2.0874 2.0874 2.0968 2.0968 2.2563 2.2563 3.0666 3.0666 3.1099 3.1099 3.1477 3.1477 6.7186 6.7186 6.9191 6.9191 8.0600 8.0600 8.3438 8.3438 8.5386 8.5386 8.5974 8.5974 9.0732 9.0732 9.3282 9.3282 10.1964 10.1964 10.8041 10.8041 10.8066 10.8066 13.9779 13.9779 14.0914 14.0914 15.9867 15.9867 16.6213 16.6213 17.3339 17.3339 k = 0.1159 0.1159 0.1159 ( 2247 PWs) bands (ev): -9.0828 -9.0828 -7.9322 -7.9322 -7.6291 -7.6291 -7.5926 -7.5926 2.0886 2.0886 2.0971 2.0971 2.2586 2.2586 3.0688 3.0688 3.1128 3.1128 3.1832 3.1832 6.6391 6.6391 6.8410 6.8410 7.9934 7.9934 8.3354 8.3354 8.5438 8.5438 8.5615 8.5615 9.0698 9.0698 9.3630 9.3630 10.3090 10.3090 10.9281 10.9281 10.9412 10.9412 13.9376 13.9376 14.0658 14.0658 15.9836 15.9836 16.5728 16.5728 17.2858 17.2858 k = 0.1232 0.1232 0.1232 ( 2247 PWs) bands (ev): -9.0633 -9.0633 -7.9351 -7.9351 -7.6400 -7.6400 -7.5990 -7.5990 2.0906 2.0906 2.0970 2.0970 2.2608 2.2608 3.0515 3.0515 3.1374 3.1374 3.2209 3.2209 6.5615 6.5615 6.7640 6.7640 7.9217 7.9217 8.3263 8.3263 8.5098 8.5098 8.5663 8.5663 9.0670 9.0670 9.3951 9.3951 10.4269 10.4269 11.0529 11.0529 11.0788 11.0788 13.8947 13.8947 14.0382 14.0382 15.9409 15.9409 16.5666 16.5666 17.2367 17.2367 k = 0.1304 0.1304 0.1304 ( 2253 PWs) bands (ev): -9.0429 -9.0429 -7.9382 -7.9382 -7.6514 -7.6514 -7.6058 -7.6058 2.0934 2.0934 2.0967 2.0967 2.2629 2.2629 3.0305 3.0305 3.1678 3.1678 3.2608 3.2608 6.4858 6.4858 6.6884 6.6884 7.8451 7.8451 8.3165 8.3165 8.4697 8.4697 8.5791 8.5791 9.0647 9.0647 9.4249 9.4249 10.5490 10.5490 11.1783 11.1783 11.2188 11.2188 13.8491 13.8491 14.0086 14.0086 15.8626 15.8626 16.5994 16.5994 17.1867 17.1867 k = 0.1377 0.1377 0.1377 ( 2259 PWs) bands (ev): -9.0217 -9.0217 -7.9413 -7.9413 -7.6632 -7.6632 -7.6128 -7.6128 2.0961 2.0961 2.0974 2.0974 2.2647 2.2647 3.0088 3.0088 3.2012 3.2012 3.3029 3.3029 6.4121 6.4121 6.6144 6.6144 7.7640 7.7640 8.3059 8.3059 8.4302 8.4302 8.5929 8.5929 9.0631 9.0631 9.4527 9.4527 10.6744 10.6744 11.3041 11.3041 11.3609 11.3609 13.8010 13.8010 13.9769 13.9769 15.7611 15.7611 16.6591 16.6591 17.1362 17.1362 k = 0.1449 0.1449 0.1449 ( 2268 PWs) bands (ev): -8.9997 -8.9997 -7.9446 -7.9446 -7.6754 -7.6754 -7.6202 -7.6202 2.0951 2.0951 2.1027 2.1027 2.2662 2.2662 2.9870 2.9870 3.2370 3.2370 3.3470 3.3470 6.3406 6.3406 6.5420 6.5420 7.6787 7.6787 8.2944 8.2944 8.3917 8.3917 8.6074 8.6074 9.0621 9.0621 9.4789 9.4789 10.8024 10.8024 11.4299 11.4299 11.5048 11.5048 13.7504 13.7504 13.9431 13.9431 15.6467 15.6467 16.7354 16.7354 17.0853 17.0853 k = 0.1522 0.1522 0.1522 ( 2280 PWs) bands (ev): -8.9769 -8.9769 -7.9479 -7.9479 -7.6880 -7.6880 -7.6277 -7.6277 2.0938 2.0938 2.1093 2.1093 2.2674 2.2674 2.9652 2.9652 3.2749 3.2749 3.3932 3.3932 6.2714 6.2714 6.4715 6.4715 7.5895 7.5895 8.2821 8.2821 8.3541 8.3541 8.6226 8.6226 9.0618 9.0618 9.5037 9.5037 10.9323 10.9323 11.5556 11.5556 11.6499 11.6499 13.6973 13.6973 13.9072 13.9072 15.5258 15.5258 16.8214 16.8214 17.0347 17.0347 k = 0.1594 0.1594 0.1594 ( 2280 PWs) bands (ev): -8.9535 -8.9535 -7.9513 -7.9513 -7.7009 -7.7009 -7.6354 -7.6354 2.0922 2.0922 2.1175 2.1175 2.2682 2.2682 2.9436 2.9436 3.3149 3.3149 3.4414 3.4414 6.2045 6.2045 6.4029 6.4029 7.4969 7.4969 8.2690 8.2690 8.3176 8.3176 8.6383 8.6383 9.0622 9.0622 9.5272 9.5272 11.0633 11.0633 11.6809 11.6809 11.7958 11.7958 13.6420 13.6420 13.8691 13.8691 15.4021 15.4021 16.9091 16.9091 16.9845 16.9845 k = 0.1667 0.1667 0.1667 ( 2280 PWs) bands (ev): -8.9294 -8.9294 -7.9548 -7.9548 -7.7141 -7.7141 -7.6434 -7.6434 2.0901 2.0901 2.1272 2.1272 2.2685 2.2685 2.9222 2.9222 3.3569 3.3569 3.4915 3.4915 6.1400 6.1400 6.3363 6.3363 7.4014 7.4014 8.2551 8.2551 8.2820 8.2820 8.6546 8.6546 9.0632 9.0632 9.5496 9.5496 11.1950 11.1950 11.8057 11.8057 11.9420 11.9420 13.5846 13.5846 13.8288 13.8288 15.2780 15.2780 16.9349 16.9349 16.9725 16.9725 k = 0.1739 0.1739 0.1739 ( 2280 PWs) bands (ev): -8.9048 -8.9048 -7.9583 -7.9583 -7.7275 -7.7275 -7.6515 -7.6515 2.0877 2.0877 2.1386 2.1386 2.2685 2.2685 2.9011 2.9011 3.4007 3.4007 3.5435 3.5435 6.0778 6.0778 6.2719 6.2719 7.3033 7.3033 8.2404 8.2404 8.2472 8.2472 8.6714 8.6714 9.0648 9.0648 9.5709 9.5709 11.3267 11.3267 11.9296 11.9296 12.0876 12.0876 13.5253 13.5253 13.7864 13.7864 15.1550 15.1550 16.8863 16.8863 16.9721 16.9721 k = 0.1812 0.1812 0.1812 ( 2268 PWs) bands (ev): -8.8796 -8.8796 -7.9618 -7.9618 -7.7410 -7.7410 -7.6598 -7.6598 2.0849 2.0849 2.1517 2.1517 2.2681 2.2681 2.8801 2.8801 3.4464 3.4464 3.5973 3.5973 6.0182 6.0182 6.2097 6.2097 7.2032 7.2032 8.2134 8.2134 8.2250 8.2250 8.6886 8.6886 9.0671 9.0671 9.5911 9.5911 11.4582 11.4582 12.0525 12.0525 12.2318 12.2318 13.4644 13.4644 13.7419 13.7419 15.0346 15.0346 16.8389 16.8389 16.9447 16.9447 k = 0.1884 0.1884 0.1884 ( 2268 PWs) bands (ev): -8.8540 -8.8540 -7.9654 -7.9654 -7.7548 -7.7548 -7.6682 -7.6682 2.0817 2.0817 2.1662 2.1662 2.2674 2.2674 2.8594 2.8594 3.4936 3.4936 3.6527 3.6527 5.9610 5.9610 6.1496 6.1496 7.1013 7.1013 8.1803 8.1803 8.2090 8.2090 8.7062 8.7062 9.0699 9.0699 9.6104 9.6104 11.5888 11.5888 12.1739 12.1739 12.3733 12.3733 13.4024 13.4024 13.6953 13.6953 14.9181 14.9181 16.7930 16.7930 16.9121 16.9121 k = 0.1957 0.1957 0.1957 ( 2268 PWs) bands (ev): -8.8280 -8.8280 -7.9690 -7.9690 -7.7685 -7.7685 -7.6768 -7.6768 2.0780 2.0780 2.1821 2.1821 2.2667 2.2667 2.8389 2.8389 3.5425 3.5425 3.7098 3.7098 5.9063 5.9063 6.0919 6.0919 6.9982 6.9982 8.1482 8.1482 8.1924 8.1924 8.7243 8.7243 9.0732 9.0732 9.6286 9.6286 11.7180 11.7180 12.2937 12.2937 12.5103 12.5103 13.3402 13.3402 13.6468 13.6468 14.8067 14.8067 16.7488 16.7488 16.8788 16.8788 k = 0.2029 0.2029 0.2029 ( 2256 PWs) bands (ev): -8.8017 -8.8017 -7.9727 -7.9727 -7.7823 -7.7823 -7.6854 -7.6854 2.0740 2.0740 2.1987 2.1987 2.2664 2.2664 2.8186 2.8186 3.5927 3.5927 3.7684 3.7684 5.8542 5.8542 6.0364 6.0364 6.8943 6.8943 8.1169 8.1169 8.1754 8.1754 8.7427 8.7427 9.0770 9.0770 9.6458 9.6458 11.8454 11.8454 12.4113 12.4113 12.6403 12.6403 13.2794 13.2794 13.5967 13.5967 14.7021 14.7021 16.7067 16.7067 16.8459 16.8459 k = 0.2101 0.2101 0.2101 ( 2250 PWs) bands (ev): -8.7752 -8.7752 -7.9763 -7.9763 -7.7961 -7.7961 -7.6941 -7.6941 2.0695 2.0695 2.2146 2.2146 2.2681 2.2681 2.7985 2.7985 3.6443 3.6443 3.8283 3.8283 5.8046 5.8046 5.9833 5.9833 6.7900 6.7900 8.0865 8.0865 8.1580 8.1580 8.7614 8.7614 9.0812 9.0812 9.6620 9.6620 11.9701 11.9701 12.5262 12.5262 12.7584 12.7584 13.2229 13.2229 13.5454 13.5454 14.6063 14.6063 16.6666 16.6666 16.8141 16.8141 k = 0.2174 0.2174 0.2174 ( 2250 PWs) bands (ev): -8.7484 -8.7484 -7.9800 -7.9800 -7.8097 -7.8097 -7.7029 -7.7029 2.0646 2.0646 2.2264 2.2264 2.2750 2.2750 2.7786 2.7786 3.6970 3.6970 3.8896 3.8896 5.7576 5.7576 5.9326 5.9326 6.6858 6.6858 8.0570 8.0570 8.1403 8.1403 8.7805 8.7805 9.0857 9.0857 9.6771 9.6771 12.0913 12.0913 12.6374 12.6374 12.8551 12.8551 13.1785 13.1785 13.4936 13.4936 14.5222 14.5222 16.6289 16.6289 16.7835 16.7835 k = 0.2246 0.2246 0.2246 ( 2250 PWs) bands (ev): -8.7216 -8.7216 -7.9838 -7.9838 -7.8231 -7.8231 -7.7118 -7.7118 2.0593 2.0593 2.2312 2.2312 2.2897 2.2897 2.7588 2.7588 3.7506 3.7506 3.9521 3.9521 5.7130 5.7130 5.8843 5.8843 6.5822 6.5822 8.0285 8.0285 8.1225 8.1225 8.7997 8.7997 9.0905 9.0905 9.6911 9.6911 12.2070 12.2070 12.7434 12.7434 12.9114 12.9114 13.1626 13.1626 13.4427 13.4427 14.4537 14.4537 16.5938 16.5938 16.7544 16.7544 k = 0.2319 0.2319 0.2319 ( 2250 PWs) bands (ev): -8.6946 -8.6946 -7.9876 -7.9876 -7.8362 -7.8362 -7.7207 -7.7207 2.0536 2.0536 2.2306 2.2306 2.3108 2.3108 2.7391 2.7391 3.8051 3.8051 4.0156 4.0156 5.6710 5.6710 5.8383 5.8383 6.4797 6.4797 8.0010 8.0010 8.1046 8.1046 8.8192 8.8192 9.0956 9.0956 9.7038 9.7038 12.3143 12.3143 12.8414 12.8414 12.9159 12.9159 13.1850 13.1850 13.3955 13.3955 14.4055 14.4055 16.5613 16.5613 16.7269 16.7269 k = 0.2391 0.2391 0.2391 ( 2244 PWs) bands (ev): -8.6678 -8.6678 -7.9914 -7.9914 -7.8490 -7.8490 -7.7296 -7.7296 2.0475 2.0475 2.2271 2.2271 2.3354 2.3354 2.7194 2.7194 3.8603 3.8603 4.0801 4.0801 5.6314 5.6314 5.7948 5.7948 6.3787 6.3787 7.9747 7.9747 8.0868 8.0868 8.8389 8.8389 9.1009 9.1009 9.7154 9.7154 12.4063 12.4063 12.8960 12.8960 12.9249 12.9249 13.2195 13.2195 13.3583 13.3583 14.3829 14.3829 16.5318 16.5318 16.7011 16.7011 k = 0.2464 0.2464 0.2464 ( 2256 PWs) bands (ev): -8.6410 -8.6410 -7.9953 -7.9953 -7.8614 -7.8614 -7.7385 -7.7385 2.0410 2.0410 2.2219 2.2219 2.3621 2.3621 2.6998 2.6998 3.9159 3.9159 4.1453 4.1453 5.5942 5.5942 5.7537 5.7537 6.2799 6.2799 7.9495 7.9495 8.0692 8.0692 8.8587 8.8587 9.1063 9.1063 9.7256 9.7256 12.4701 12.4701 12.8865 12.8865 12.9813 12.9813 13.2400 13.2400 13.3435 13.3435 14.3897 14.3897 16.5051 16.5051 16.6769 16.6769 k = 0.2536 0.2536 0.2536 ( 2256 PWs) bands (ev): -8.6144 -8.6144 -7.9993 -7.9993 -7.8732 -7.8732 -7.7473 -7.7473 2.0342 2.0342 2.2157 2.2157 2.3902 2.3902 2.6803 2.6803 3.9717 3.9717 4.2110 4.2110 5.5593 5.5593 5.7151 5.7151 6.1839 6.1839 7.9256 7.9256 8.0519 8.0519 8.8786 8.8786 9.1118 9.1118 9.7346 9.7346 12.4905 12.4905 12.9111 12.9111 12.9962 12.9962 13.2377 13.2377 13.3657 13.3657 14.4261 14.4261 16.4815 16.4815 16.6547 16.6547 k = 0.2609 0.2609 0.2609 ( 2250 PWs) bands (ev): -8.5881 -8.5881 -8.0034 -8.0034 -7.8843 -7.8843 -7.7561 -7.7561 2.0270 2.0270 2.2086 2.2086 2.4192 2.4192 2.6607 2.6607 4.0276 4.0276 4.2772 4.2772 5.5267 5.5267 5.6789 5.6789 6.0913 6.0913 7.9030 7.9030 8.0350 8.0350 8.8986 8.8986 9.1174 9.1174 9.7421 9.7421 12.4688 12.4688 12.9712 12.9712 12.9717 12.9717 13.2137 13.2137 13.4224 13.4224 14.4883 14.4883 16.4611 16.4611 16.6343 16.6343 k = 0.2681 0.2681 0.2681 ( 2253 PWs) bands (ev): -8.5622 -8.5622 -8.0077 -8.0077 -7.8947 -7.8947 -7.7648 -7.7648 2.0195 2.0195 2.2007 2.2007 2.4485 2.4485 2.6411 2.6411 4.0832 4.0832 4.3436 4.3436 5.4962 5.4962 5.6453 5.6453 6.0027 6.0027 7.8818 7.8818 8.0186 8.0186 8.9185 8.9185 9.1231 9.1231 9.7481 9.7481 12.4210 12.4210 12.9238 12.9238 13.0479 13.0479 13.1768 13.1768 13.4978 13.4978 14.5699 14.5699 16.4438 16.4438 16.6158 16.6158 k = 0.2754 0.2754 0.2754 ( 2250 PWs) bands (ev): -8.5367 -8.5367 -8.0121 -8.0121 -7.9044 -7.9044 -7.7735 -7.7735 2.0117 2.0117 2.1922 2.1922 2.4779 2.4779 2.6214 2.6214 4.1383 4.1383 4.4099 4.4099 5.4675 5.4675 5.6141 5.6141 5.9190 5.9190 7.8621 7.8621 8.0028 8.0028 8.9385 8.9385 9.1287 9.1287 9.7526 9.7526 12.3601 12.3601 12.8636 12.8636 13.0823 13.0823 13.1788 13.1788 13.5806 13.5806 14.6651 14.6651 16.4299 16.4299 16.5992 16.5992 k = 0.2826 0.2826 0.2826 ( 2256 PWs) bands (ev): -8.5117 -8.5117 -8.0167 -8.0167 -7.9131 -7.9131 -7.7821 -7.7821 2.0037 2.0037 2.1832 2.1832 2.5069 2.5069 2.6017 2.6017 4.1926 4.1926 4.4760 4.4760 5.4404 5.4404 5.5855 5.5855 5.8410 5.8410 7.8440 7.8440 7.9877 7.9877 8.9584 8.9584 9.1343 9.1343 9.7555 9.7555 12.2926 12.2926 12.7967 12.7967 13.0308 13.0308 13.2615 13.2615 13.6652 13.6652 14.7688 14.7688 16.4192 16.4192 16.5846 16.5846 k = 0.2899 0.2899 0.2899 ( 2256 PWs) bands (ev): -8.4875 -8.4875 -8.0213 -8.0213 -7.9209 -7.9209 -7.7905 -7.7905 1.9954 1.9954 2.1736 2.1736 2.5345 2.5345 2.5825 2.5825 4.2459 4.2459 4.5415 4.5415 5.4146 5.4146 5.5596 5.5596 5.7698 5.7698 7.8275 7.8275 7.9735 7.9735 8.9781 8.9781 9.1399 9.1399 9.7568 9.7568 12.2220 12.2220 12.7256 12.7256 12.9618 12.9618 13.3565 13.3565 13.7492 13.7492 14.8775 14.8775 16.4119 16.4119 16.5720 16.5720 k = 0.2971 0.2971 0.2971 ( 2268 PWs) bands (ev): -8.4640 -8.4640 -8.0260 -8.0260 -7.9277 -7.9277 -7.7989 -7.7989 1.9869 1.9869 2.1635 2.1635 2.5525 2.5525 2.5715 2.5715 4.2978 4.2978 4.6060 4.6060 5.3894 5.3894 5.5365 5.5365 5.7063 5.7063 7.8128 7.8128 7.9602 7.9602 8.9977 8.9977 9.1455 9.1455 9.7563 9.7563 12.1499 12.1499 12.6515 12.6515 12.8875 12.8875 13.4524 13.4524 13.8312 13.8312 14.9885 14.9885 16.4078 16.4078 16.5613 16.5613 k = 0.3043 0.3043 0.3043 ( 2269 PWs) bands (ev): -8.4414 -8.4414 -8.0306 -8.0306 -7.9335 -7.9335 -7.8070 -7.8070 1.9783 1.9783 2.1529 2.1529 2.5376 2.5376 2.5917 2.5917 4.3480 4.3480 4.6692 4.6692 5.3644 5.3644 5.5164 5.5164 5.6518 5.6518 7.7999 7.7999 7.9480 7.9480 9.0172 9.0172 9.1510 9.1510 9.7541 9.7541 12.0775 12.0775 12.5755 12.5755 12.8105 12.8105 13.5470 13.5470 13.9104 13.9104 15.1001 15.1001 16.4070 16.4070 16.5527 16.5527 k = 0.3116 0.3116 0.3116 ( 2269 PWs) bands (ev): -8.4199 -8.4199 -8.0350 -8.0350 -7.9385 -7.9385 -7.8150 -7.8150 1.9695 1.9695 2.1419 2.1419 2.5172 2.5172 2.6152 2.6152 4.3964 4.3964 4.7306 4.7306 5.3390 5.3390 5.4994 5.4994 5.6072 5.6072 7.7889 7.7889 7.9369 7.9369 9.0363 9.0363 9.1565 9.1565 9.7501 9.7501 12.0054 12.0054 12.4979 12.4979 12.7324 12.7324 13.6394 13.6394 13.9864 13.9864 15.2111 15.2111 16.4094 16.4094 16.5461 16.5461 k = 0.3188 0.3188 0.3188 ( 2278 PWs) bands (ev): -8.3995 -8.3995 -8.0390 -8.0390 -7.9425 -7.9425 -7.8229 -7.8229 1.9606 1.9606 2.1305 2.1305 2.4958 2.4958 2.6371 2.6371 4.4425 4.4425 4.7895 4.7895 5.3130 5.3130 5.4860 5.4860 5.5731 5.5731 7.7799 7.7799 7.9269 7.9269 9.0552 9.0552 9.1620 9.1620 9.7443 9.7443 11.9342 11.9342 12.4191 12.4191 12.6540 12.6540 13.7291 13.7291 14.0588 14.0588 15.3203 15.3203 16.4149 16.4149 16.5414 16.5414 k = 0.3261 0.3261 0.3261 ( 2272 PWs) bands (ev): -8.3806 -8.3806 -8.0423 -8.0423 -7.9458 -7.9458 -7.8305 -7.8305 1.9517 1.9517 2.1187 2.1187 2.4740 2.4740 2.6568 2.6568 4.4863 4.4863 4.8454 4.8454 5.2868 5.2868 5.4764 5.4764 5.5494 5.5494 7.7729 7.7729 7.9183 7.9183 9.0738 9.0738 9.1675 9.1675 9.7365 9.7365 11.8643 11.8643 12.3396 12.3396 12.5758 12.5758 13.8157 13.8157 14.1274 14.1274 15.4272 15.4272 16.4235 16.4235 16.5388 16.5388 k = 0.3333 0.3333 0.3333 ( 2266 PWs) bands (ev): -8.3631 -8.3631 -8.0449 -8.0449 -7.9483 -7.9483 -7.8379 -7.8379 1.9428 1.9428 2.1065 2.1065 2.4515 2.4515 2.6740 2.6740 4.5277 4.5277 4.8974 4.8974 5.2613 5.2613 5.4714 5.4714 5.5353 5.5353 7.7680 7.7680 7.9109 7.9109 9.0920 9.0920 9.1731 9.1731 9.7270 9.7270 11.7961 11.7961 12.2595 12.2595 12.4984 12.4984 13.8991 13.8991 14.1922 14.1922 15.5311 15.5311 16.4348 16.4348 16.5381 16.5381 k = 0.3406 0.3406 0.3406 ( 2278 PWs) bands (ev): -8.3474 -8.3474 -8.0464 -8.0464 -7.9502 -7.9502 -7.8451 -7.8451 1.9339 1.9339 2.0940 2.0940 2.4286 2.4286 2.6884 2.6884 4.5667 4.5667 4.9446 4.9446 5.2372 5.2372 5.4715 5.4715 5.5297 5.5297 7.7651 7.7651 7.9050 7.9050 9.1098 9.1098 9.1787 9.1787 9.7155 9.7155 11.7296 11.7296 12.1792 12.1792 12.4221 12.4221 13.9788 13.9788 14.2530 14.2530 15.6316 15.6316 16.4488 16.4488 16.5394 16.5394 k = 0.3478 0.3478 0.3478 ( 2281 PWs) bands (ev): -8.3336 -8.3336 -8.0467 -8.0467 -7.9516 -7.9516 -7.8521 -7.8521 1.9251 1.9251 2.0811 2.0811 2.4052 2.4052 2.7001 2.7001 4.6034 4.6034 4.9861 4.9861 5.2154 5.2154 5.4773 5.4773 5.5316 5.5316 7.7645 7.7645 7.9005 7.9005 9.1272 9.1272 9.1845 9.1845 9.7022 9.7022 11.6652 11.6652 12.0989 12.0989 12.3472 12.3472 14.0550 14.0550 14.3098 14.3098 15.7284 15.7284 16.4652 16.4652 16.5425 16.5425 k = 0.3551 0.3551 0.3551 ( 2275 PWs) bands (ev): -8.3216 -8.3216 -8.0457 -8.0457 -7.9524 -7.9524 -7.8588 -7.8588 1.9164 1.9164 2.0679 2.0679 2.3815 2.3815 2.7092 2.7092 4.6380 4.6380 5.0212 5.0212 5.1963 5.1963 5.4893 5.4893 5.5397 5.5397 7.7660 7.7660 7.8974 7.8974 9.1440 9.1440 9.1904 9.1904 9.6870 9.6870 11.6031 11.6031 12.0188 12.0188 12.2738 12.2738 14.1274 14.1274 14.3627 14.3627 15.8210 15.8210 16.4838 16.4838 16.5476 16.5476 k = 0.3623 0.3623 0.3623 ( 2278 PWs) bands (ev): -8.3117 -8.3117 -8.0433 -8.0433 -7.9528 -7.9528 -7.8653 -7.8653 1.9078 1.9078 2.0543 2.0543 2.3575 2.3575 2.7157 2.7157 4.6710 4.6710 5.0495 5.0495 5.1799 5.1799 5.5074 5.5074 5.5533 5.5533 7.7696 7.7696 7.8958 7.8958 9.1603 9.1603 9.1965 9.1965 9.6702 9.6702 11.5434 11.5434 11.9392 11.9392 12.2023 12.2023 14.1959 14.1959 14.4117 14.4117 15.9093 15.9093 16.5043 16.5043 16.5544 16.5544 k = 0.3696 0.3696 0.3696 ( 2284 PWs) bands (ev): -8.3037 -8.3037 -8.0395 -8.0395 -7.9528 -7.9528 -7.8715 -7.8715 1.8994 1.8994 2.0403 2.0403 2.3334 2.3334 2.7198 2.7198 4.7026 4.7026 5.0713 5.0713 5.1661 5.1661 5.5313 5.5313 5.5713 5.5713 7.7753 7.7753 7.8957 7.8957 9.1761 9.1761 9.2029 9.2029 9.6517 9.6517 11.4862 11.4862 11.8603 11.8603 12.1328 12.1328 14.2605 14.2605 14.4569 14.4569 15.9930 15.9930 16.5264 16.5264 16.5631 16.5631 k = 0.3768 0.3768 0.3768 ( 2284 PWs) bands (ev): -8.2976 -8.2976 -8.0344 -8.0344 -7.9526 -7.9526 -7.8775 -7.8775 1.8912 1.8912 2.0259 2.0259 2.3094 2.3094 2.7218 2.7218 4.7331 4.7331 5.0873 5.0873 5.1547 5.1547 5.5599 5.5599 5.5931 5.5931 7.7830 7.7830 7.8970 7.8970 9.1912 9.1912 9.2096 9.2096 9.6316 9.6316 11.4316 11.4316 11.7825 11.7825 12.0656 12.0656 14.3211 14.3211 14.4985 14.4985 16.0719 16.0719 16.5498 16.5498 16.5735 16.5735 k = 0.3841 0.3841 0.3841 ( 2284 PWs) bands (ev): -8.2932 -8.2932 -8.0282 -8.0282 -7.9520 -7.9520 -7.8831 -7.8831 1.8833 1.8833 2.0111 2.0111 2.2858 2.2858 2.7220 2.7220 4.7628 4.7628 5.0985 5.0985 5.1452 5.1452 5.5920 5.5920 5.6179 5.6179 7.7927 7.7927 7.8996 7.8996 9.2057 9.2057 9.2166 9.2166 9.6103 9.6103 11.3797 11.3797 11.7059 11.7059 12.0009 12.0009 14.3778 14.3778 14.5365 14.5365 16.1457 16.1457 16.5742 16.5742 16.5856 16.5856 k = 0.3913 0.3913 0.3913 ( 2284 PWs) bands (ev): -8.2902 -8.2902 -8.0212 -8.0212 -7.9512 -7.9512 -7.8884 -7.8884 1.8756 1.8756 1.9958 1.9958 2.2627 2.2627 2.7208 2.7208 4.7918 4.7918 5.1060 5.1060 5.1375 5.1375 5.6262 5.6262 5.6448 5.6448 7.8041 7.8041 7.9035 7.9035 9.2195 9.2195 9.2240 9.2240 9.5877 9.5877 11.3306 11.3306 11.6308 11.6308 11.9387 11.9387 14.4306 14.4306 14.5712 14.5712 16.2141 16.2141 16.5991 16.5991 16.5995 16.5995 k = 0.3986 0.3986 0.3986 ( 2278 PWs) bands (ev): -8.2885 -8.2885 -8.0135 -8.0135 -7.9502 -7.9502 -7.8935 -7.8935 1.8683 1.8683 1.9801 1.9801 2.2405 2.2405 2.7185 2.7185 4.8202 4.8202 5.1107 5.1107 5.1312 5.1312 5.6613 5.6613 5.6733 5.6733 7.8171 7.8171 7.9085 7.9085 9.2317 9.2317 9.2326 9.2326 9.5643 9.5643 11.2842 11.2842 11.5576 11.5576 11.8795 11.8795 14.4794 14.4794 14.6027 14.6027 16.2769 16.2769 16.6150 16.6150 16.6243 16.6243 k = 0.4058 0.4058 0.4058 ( 2275 PWs) bands (ev): -8.2877 -8.2877 -8.0054 -8.0054 -7.9491 -7.9491 -7.8982 -7.8982 1.8614 1.8614 1.9640 1.9640 2.2194 2.2194 2.7152 2.7152 4.8479 4.8479 5.1135 5.1135 5.1260 5.1260 5.6964 5.6964 5.7026 5.7026 7.8314 7.8314 7.9146 7.9146 9.2399 9.2399 9.2449 9.2449 9.5401 9.5401 11.2407 11.2407 11.4866 11.4866 11.8233 11.8233 14.5243 14.5243 14.6312 14.6312 16.3339 16.3339 16.6323 16.6323 16.6495 16.6495 k = 0.4130 0.4130 0.4130 ( 2269 PWs) bands (ev): -8.2877 -8.2877 -7.9972 -7.9972 -7.9478 -7.9478 -7.9026 -7.9026 1.8548 1.8548 1.9477 1.9477 2.1997 2.1997 2.7114 2.7114 4.8749 4.8749 5.1148 5.1148 5.1218 5.1218 5.7307 5.7307 5.7322 5.7322 7.8469 7.8469 7.9215 7.9215 9.2485 9.2485 9.2564 9.2564 9.5156 9.5156 11.2000 11.2000 11.4181 11.4181 11.7704 11.7704 14.5654 14.5654 14.6569 14.6569 16.3848 16.3848 16.6514 16.6514 16.6742 16.6742 k = 0.4203 0.4203 0.4203 ( 2275 PWs) bands (ev): -8.2883 -8.2883 -7.9892 -7.9892 -7.9464 -7.9464 -7.9067 -7.9067 1.8486 1.8486 1.9312 1.9312 2.1814 2.1814 2.7072 2.7072 4.9008 4.9008 5.1152 5.1152 5.1184 5.1184 5.7615 5.7615 5.7636 5.7636 7.8632 7.8632 7.9291 7.9291 9.2574 9.2574 9.2672 9.2672 9.4909 9.4909 11.1621 11.1621 11.3525 11.3525 11.7209 11.7209 14.6027 14.6027 14.6798 14.6798 16.4295 16.4295 16.6719 16.6719 16.6983 16.6983 k = 0.4275 0.4275 0.4275 ( 2275 PWs) bands (ev): -8.2892 -8.2892 -7.9814 -7.9814 -7.9448 -7.9448 -7.9105 -7.9105 1.8429 1.8429 1.9147 1.9147 2.1648 2.1648 2.7029 2.7029 4.9254 4.9254 5.1149 5.1149 5.1156 5.1156 5.7900 5.7900 5.7945 5.7945 7.8801 7.8801 7.9371 7.9371 9.2665 9.2665 9.2770 9.2770 9.4666 9.4666 11.1272 11.1272 11.2902 11.2902 11.6752 11.6752 14.6364 14.6364 14.7003 14.7003 16.4681 16.4681 16.6938 16.6938 16.7213 16.7213 k = 0.4348 0.4348 0.4348 ( 2281 PWs) bands (ev): -8.2904 -8.2904 -7.9742 -7.9742 -7.9433 -7.9433 -7.9139 -7.9139 1.8377 1.8377 1.8986 1.8986 2.1500 2.1500 2.6986 2.6986 4.9486 4.9486 5.1134 5.1134 5.1143 5.1143 5.8173 5.8173 5.8231 5.8231 7.8971 7.8971 7.9454 7.9454 9.2758 9.2758 9.2860 9.2860 9.4429 9.4429 11.0952 11.0952 11.2317 11.2317 11.6333 11.6333 14.6666 14.6666 14.7183 14.7183 16.5008 16.5008 16.7165 16.7165 16.7429 16.7429 k = 0.4420 0.4420 0.4420 ( 2287 PWs) bands (ev): -8.2917 -8.2917 -7.9676 -7.9676 -7.9415 -7.9415 -7.9170 -7.9170 1.8329 1.8329 1.8831 1.8831 2.1368 2.1368 2.6945 2.6945 4.9700 4.9700 5.1117 5.1117 5.1135 5.1135 5.8430 5.8430 5.8492 5.8492 7.9138 7.9138 7.9536 7.9536 9.2852 9.2852 9.2940 9.2940 9.4203 9.4203 11.0662 11.0662 11.1773 11.1773 11.5954 11.5954 14.6932 14.6932 14.7341 14.7341 16.5282 16.5282 16.7393 16.7393 16.7631 16.7631 k = 0.4493 0.4493 0.4493 ( 2287 PWs) bands (ev): -8.2931 -8.2931 -7.9619 -7.9619 -7.9396 -7.9396 -7.9197 -7.9197 1.8287 1.8287 1.8685 1.8685 2.1255 2.1255 2.6907 2.6907 4.9894 4.9894 5.1104 5.1104 5.1126 5.1126 5.8666 5.8666 5.8725 5.8725 7.9299 7.9299 7.9616 7.9616 9.2943 9.2943 9.3011 9.3011 9.3992 9.3992 11.0402 11.0402 11.1277 11.1277 11.5616 11.5616 14.7164 14.7164 14.7478 14.7478 16.5509 16.5509 16.7614 16.7614 16.7814 16.7814 k = 0.4565 0.4565 0.4565 ( 2287 PWs) bands (ev): -8.2944 -8.2944 -7.9572 -7.9572 -7.9376 -7.9376 -7.9220 -7.9220 1.8250 1.8250 1.8552 1.8552 2.1158 2.1158 2.6872 2.6872 5.0066 5.0066 5.1095 5.1095 5.1117 5.1117 5.8878 5.8878 5.8930 5.8930 7.9450 7.9450 7.9691 7.9691 9.3030 9.3030 9.3072 9.3072 9.3800 9.3800 11.0174 11.0174 11.0833 11.0833 11.5322 11.5322 14.7364 14.7364 14.7594 14.7594 16.5696 16.5696 16.7819 16.7819 16.7977 16.7977 k = 0.4638 0.4638 0.4638 ( 2287 PWs) bands (ev): -8.2956 -8.2956 -7.9534 -7.9534 -7.9355 -7.9355 -7.9240 -7.9240 1.8218 1.8218 1.8433 1.8433 2.1077 2.1077 2.6842 2.6842 5.0213 5.0213 5.1089 5.1089 5.1108 5.1108 5.9063 5.9063 5.9104 5.9104 7.9586 7.9586 7.9758 7.9758 9.3111 9.3111 9.3121 9.3121 9.3632 9.3632 10.9978 10.9978 11.0446 11.0446 11.5072 11.5072 14.7531 14.7531 14.7691 14.7691 16.5846 16.5846 16.8003 16.8003 16.8118 16.8118 k = 0.4710 0.4710 0.4710 ( 2281 PWs) bands (ev): -8.2966 -8.2966 -7.9506 -7.9506 -7.9334 -7.9334 -7.9257 -7.9257 1.8192 1.8192 1.8333 1.8333 2.1012 2.1012 2.6816 2.6816 5.0334 5.0334 5.1086 5.1086 5.1101 5.1101 5.9219 5.9219 5.9248 5.9248 7.9704 7.9704 7.9817 7.9817 9.3156 9.3156 9.3182 9.3182 9.3494 9.3494 10.9816 10.9816 11.0121 11.0121 11.4866 11.4866 14.7667 14.7667 14.7769 14.7769 16.5965 16.5965 16.8159 16.8159 16.8236 16.8236 k = 0.4783 0.4783 0.4783 ( 2278 PWs) bands (ev): -8.2974 -8.2974 -7.9486 -7.9486 -7.9314 -7.9314 -7.9269 -7.9269 1.8172 1.8172 1.8252 1.8252 2.0962 2.0962 2.6796 2.6796 5.0429 5.0429 5.1085 5.1085 5.1095 5.1095 5.9342 5.9342 5.9360 5.9360 7.9799 7.9799 7.9864 7.9864 9.3172 9.3172 9.3240 9.3240 9.3395 9.3395 10.9689 10.9689 10.9862 10.9862 11.4705 11.4705 14.7772 14.7772 14.7830 14.7830 16.6055 16.6055 16.8285 16.8285 16.8329 16.8329 k = 0.4855 0.4855 0.4855 ( 2272 PWs) bands (ev): -8.2980 -8.2980 -7.9473 -7.9473 -7.9299 -7.9299 -7.9279 -7.9279 1.8157 1.8157 1.8194 1.8194 2.0927 2.0927 2.6782 2.6782 5.0496 5.0496 5.1085 5.1085 5.1090 5.1090 5.9432 5.9432 5.9440 5.9440 7.9870 7.9870 7.9899 7.9899 9.3164 9.3164 9.3284 9.3284 9.3341 9.3341 10.9597 10.9597 10.9675 10.9675 11.4590 11.4590 14.7847 14.7847 14.7872 14.7872 16.6119 16.6119 16.8376 16.8376 16.8396 16.8396 k = 0.4928 0.4928 0.4928 ( 2272 PWs) bands (ev): -8.2984 -8.2984 -7.9466 -7.9466 -7.9289 -7.9289 -7.9284 -7.9284 1.8149 1.8149 1.8158 1.8158 2.0906 2.0906 2.6773 2.6773 5.0536 5.0536 5.1086 5.1086 5.1088 5.1088 5.9486 5.9486 5.9488 5.9488 7.9913 7.9913 7.9920 7.9920 9.3143 9.3143 9.3312 9.3312 9.3324 9.3324 10.9541 10.9541 10.9561 10.9561 11.4521 11.4521 14.7892 14.7892 14.7898 14.7898 16.6156 16.6156 16.8431 16.8431 16.8436 16.8436 k = 0.5000 0.5000 0.5000 ( 2272 PWs) bands (ev): -8.2985 -8.2985 -7.9464 -7.9464 -7.9286 -7.9286 -7.9286 -7.9286 1.8146 1.8146 1.8146 1.8146 2.0899 2.0899 2.6770 2.6770 5.0549 5.0549 5.1087 5.1087 5.1087 5.1087 5.9504 5.9504 5.9504 5.9504 7.9928 7.9928 7.9928 7.9928 9.3133 9.3133 9.3321 9.3321 9.3321 9.3321 10.9523 10.9523 10.9523 10.9523 11.4498 11.4498 14.7906 14.7906 14.7906 14.7906 16.6169 16.6169 16.8450 16.8450 16.8450 16.8450 k = 0.5000 0.5000 0.5000 ( 2272 PWs) bands (ev): -8.2985 -8.2985 -7.9464 -7.9464 -7.9286 -7.9286 -7.9286 -7.9286 1.8146 1.8146 1.8146 1.8146 2.0899 2.0899 2.6770 2.6770 5.0549 5.0549 5.1087 5.1087 5.1087 5.1087 5.9504 5.9504 5.9504 5.9504 7.9928 7.9928 7.9928 7.9928 9.3133 9.3133 9.3321 9.3321 9.3321 9.3321 10.9523 10.9523 10.9523 10.9523 11.4498 11.4498 14.7906 14.7906 14.7906 14.7906 16.6169 16.6169 16.8450 16.8450 16.8450 16.8450 k = 0.4912 0.5000 0.4912 ( 2272 PWs) bands (ev): -8.2984 -8.2984 -7.9466 -7.9466 -7.9289 -7.9289 -7.9284 -7.9284 1.8149 1.8149 1.8157 1.8157 2.0906 2.0906 2.6773 2.6773 5.0536 5.0536 5.1084 5.1084 5.1090 5.1090 5.9486 5.9486 5.9489 5.9489 7.9897 7.9897 7.9937 7.9937 9.3140 9.3140 9.3308 9.3308 9.3330 9.3330 10.9540 10.9540 10.9561 10.9561 11.4521 11.4521 14.7892 14.7892 14.7898 14.7898 16.6157 16.6157 16.8430 16.8430 16.8439 16.8439 k = 0.4825 0.5000 0.4825 ( 2272 PWs) bands (ev): -8.2980 -8.2980 -7.9473 -7.9473 -7.9298 -7.9298 -7.9280 -7.9280 1.8159 1.8159 1.8190 1.8190 2.0926 2.0926 2.6781 2.6781 5.0497 5.0497 5.1077 5.1077 5.1098 5.1098 5.9432 5.9432 5.9443 5.9443 7.9806 7.9806 7.9965 7.9965 9.3116 9.3116 9.3313 9.3313 9.3361 9.3361 10.9592 10.9592 10.9674 10.9674 11.4588 11.4588 14.7847 14.7847 14.7875 14.7875 16.6120 16.6120 16.8370 16.8370 16.8405 16.8405 k = 0.4737 0.5000 0.4737 ( 2282 PWs) bands (ev): -8.2974 -8.2974 -7.9485 -7.9485 -7.9312 -7.9312 -7.9272 -7.9272 1.8176 1.8176 1.8245 1.8245 2.0960 2.0960 2.6796 2.6796 5.0432 5.0432 5.1066 5.1066 5.1113 5.1113 5.9341 5.9341 5.9368 5.9368 7.9659 7.9659 8.0011 8.0011 9.2998 9.2998 9.3376 9.3376 9.3430 9.3430 10.9678 10.9678 10.9859 10.9859 11.4701 11.4701 14.7773 14.7773 14.7834 14.7834 16.6058 16.6058 16.8271 16.8271 16.8349 16.8349 k = 0.4649 0.5000 0.4649 ( 2284 PWs) bands (ev): -8.2966 -8.2966 -7.9503 -7.9503 -7.9332 -7.9332 -7.9261 -7.9261 1.8199 1.8199 1.8322 1.8322 2.1009 2.1009 2.6815 2.6815 5.0341 5.0341 5.1049 5.1049 5.1135 5.1135 5.9215 5.9215 5.9264 5.9264 7.9461 7.9461 8.0074 8.0074 9.2812 9.2812 9.3444 9.3444 9.3570 9.3570 10.9797 10.9797 11.0112 11.0112 11.4860 11.4860 14.7668 14.7668 14.7778 14.7778 16.5969 16.5969 16.8135 16.8135 16.8272 16.8272 k = 0.4561 0.5000 0.4561 ( 2284 PWs) bands (ev): -8.2956 -8.2956 -7.9527 -7.9527 -7.9356 -7.9356 -7.9245 -7.9245 1.8228 1.8228 1.8418 1.8418 2.1072 2.1072 2.6840 2.6840 5.0225 5.0225 5.1028 5.1028 5.1164 5.1164 5.9055 5.9055 5.9133 5.9133 7.9218 7.9218 8.0153 8.0153 9.2572 9.2572 9.3523 9.3523 9.3757 9.3757 10.9948 10.9948 11.0426 11.0426 11.5065 11.5065 14.7533 14.7533 14.7706 14.7706 16.5853 16.5853 16.7966 16.7966 16.8174 16.8174 k = 0.4474 0.5000 0.4474 ( 2284 PWs) bands (ev): -8.2944 -8.2944 -7.9557 -7.9557 -7.9383 -7.9383 -7.9226 -7.9226 1.8262 1.8262 1.8534 1.8534 2.1149 2.1149 2.6870 2.6870 5.0085 5.0085 5.1001 5.1001 5.1201 5.1201 5.8861 5.8861 5.8976 5.8976 7.8940 7.8940 8.0245 8.0245 9.2287 9.2287 9.3617 9.3617 9.3979 9.3979 11.0130 11.0130 11.0793 11.0793 11.5318 11.5318 14.7366 14.7366 14.7618 14.7618 16.5706 16.5706 16.7765 16.7765 16.8058 16.8058 k = 0.4386 0.5000 0.4386 ( 2284 PWs) bands (ev): -8.2930 -8.2930 -7.9594 -7.9594 -7.9414 -7.9414 -7.9202 -7.9202 1.8301 1.8301 1.8666 1.8666 2.1242 2.1242 2.6905 2.6905 4.9923 4.9923 5.0969 5.0969 5.1245 5.1245 5.8636 5.8636 5.8797 5.8797 7.8633 7.8633 8.0348 8.0348 9.1961 9.1961 9.3727 9.3727 9.4231 9.4231 11.0341 11.0341 11.1205 11.1205 11.5621 11.5621 14.7168 14.7168 14.7513 14.7513 16.5526 16.5526 16.7537 16.7537 16.7923 16.7923 k = 0.4298 0.5000 0.4298 ( 2284 PWs) bands (ev): -8.2915 -8.2915 -7.9638 -7.9638 -7.9447 -7.9447 -7.9175 -7.9175 1.8345 1.8345 1.8814 1.8814 2.1351 2.1351 2.6943 2.6943 4.9740 4.9740 5.0932 5.0932 5.1297 5.1297 5.8379 5.8379 5.8598 5.8598 7.8304 7.8304 8.0462 8.0462 9.1600 9.1600 9.3853 9.3853 9.4507 9.4507 11.0579 11.0579 11.1652 11.1652 11.5977 11.5977 14.6937 14.6937 14.7392 14.7392 16.5309 16.5309 16.7287 16.7287 16.7773 16.7773 k = 0.4211 0.5000 0.4211 ( 2284 PWs) bands (ev): -8.2900 -8.2900 -7.9690 -7.9690 -7.9480 -7.9480 -7.9144 -7.9144 1.8392 1.8392 1.8974 1.8974 2.1475 2.1475 2.6985 2.6985 4.9540 4.9540 5.0888 5.0888 5.1355 5.1355 5.8095 5.8095 5.8381 5.8381 7.7962 7.7962 8.0582 8.0582 9.1209 9.1209 9.3994 9.3994 9.4806 9.4806 11.0842 11.0842 11.2125 11.2125 11.6387 11.6387 14.6672 14.6672 14.7255 14.7255 16.5052 16.5052 16.7018 16.7018 16.7608 16.7608 k = 0.4123 0.5000 0.4123 ( 2280 PWs) bands (ev): -8.2884 -8.2884 -7.9749 -7.9749 -7.9513 -7.9513 -7.9109 -7.9109 1.8443 1.8443 1.9145 1.9145 2.1617 2.1617 2.7029 2.7029 4.9324 4.9324 5.0839 5.0839 5.1419 5.1419 5.7784 5.7784 5.8151 5.8151 7.7610 7.7610 8.0707 8.0707 9.0793 9.0793 9.4150 9.4150 9.5126 9.5126 11.1128 11.1128 11.2612 11.2612 11.6854 11.6854 14.6373 14.6373 14.7101 14.7101 16.4752 16.4752 16.6735 16.6735 16.7433 16.7433 k = 0.4035 0.5000 0.4035 ( 2280 PWs) bands (ev): -8.2868 -8.2868 -7.9815 -7.9815 -7.9546 -7.9546 -7.9071 -7.9071 1.8496 1.8496 1.9323 1.9323 2.1775 2.1775 2.7074 2.7074 4.9095 4.9095 5.0782 5.0782 5.1489 5.1489 5.7450 5.7450 5.7911 5.7911 7.7256 7.7256 8.0834 8.0834 9.0356 9.0356 9.4321 9.4321 9.5465 9.5465 11.1434 11.1434 11.3106 11.3106 11.7381 11.7381 14.6039 14.6039 14.6931 14.6931 16.4408 16.4408 16.6439 16.6439 16.7249 16.7249 k = 0.3947 0.5000 0.3947 ( 2276 PWs) bands (ev): -8.2854 -8.2854 -7.9888 -7.9888 -7.9577 -7.9577 -7.9030 -7.9030 1.8552 1.8552 1.9506 1.9506 2.1952 2.1952 2.7120 2.7120 4.8855 4.8855 5.0719 5.0719 5.1563 5.1563 5.7095 5.7095 5.7665 5.7665 7.6904 7.6904 8.0961 8.0961 8.9902 8.9902 9.4504 9.4504 9.5825 9.5825 11.1757 11.1757 11.3600 11.3600 11.7967 11.7967 14.5669 14.5669 14.6744 14.6744 16.4019 16.4019 16.6131 16.6131 16.7059 16.7059 k = 0.3860 0.5000 0.3860 ( 2284 PWs) bands (ev): -8.2841 -8.2841 -7.9968 -7.9968 -7.9606 -7.9606 -7.8985 -7.8985 1.8610 1.8610 1.9690 1.9690 2.2145 2.2145 2.7164 2.7164 4.8608 4.8608 5.0649 5.0649 5.1639 5.1639 5.6723 5.6723 5.7419 5.7419 7.6556 7.6556 8.1086 8.1086 8.9435 8.9435 9.4699 9.4699 9.6205 9.6205 11.2095 11.2095 11.4090 11.4090 11.8611 11.8611 14.5261 14.5261 14.6542 14.6542 16.3587 16.3587 16.5811 16.5811 16.6864 16.6864 k = 0.3772 0.5000 0.3772 ( 2288 PWs) bands (ev): -8.2831 -8.2831 -8.0053 -8.0053 -7.9632 -7.9632 -7.8937 -7.8937 1.8669 1.8669 1.9873 1.9873 2.2356 2.2356 2.7207 2.7207 4.8355 4.8355 5.0571 5.0571 5.1716 5.1716 5.6337 5.6337 5.7178 5.7178 7.6217 7.6217 8.1207 8.1207 8.8959 8.8959 9.4905 9.4905 9.6606 9.6606 11.2445 11.2445 11.4574 11.4574 11.9310 11.9310 14.4817 14.4817 14.6323 14.6323 16.3114 16.3114 16.5478 16.5478 16.6667 16.6667 k = 0.3684 0.5000 0.3684 ( 2280 PWs) bands (ev): -8.2823 -8.2823 -8.0143 -8.0143 -7.9653 -7.9653 -7.8886 -7.8886 1.8730 1.8730 2.0053 2.0053 2.2584 2.2584 2.7245 2.7245 4.8100 4.8100 5.0484 5.0484 5.1790 5.1790 5.5940 5.5940 5.6950 5.6950 7.5888 7.5888 8.1322 8.1322 8.8478 8.8478 9.5120 9.5120 9.7030 9.7030 11.2804 11.2804 11.5051 11.5051 12.0057 12.0057 14.4334 14.4334 14.6089 14.6089 16.2605 16.2605 16.5130 16.5130 16.6469 16.6469 k = 0.3596 0.5000 0.3596 ( 2284 PWs) bands (ev): -8.2819 -8.2819 -8.0239 -8.0239 -7.9670 -7.9670 -7.8832 -7.8832 1.8793 1.8793 2.0227 2.0227 2.2825 2.2825 2.7277 2.7277 4.7846 4.7846 5.0389 5.0389 5.1857 5.1857 5.5537 5.5537 5.6743 5.6743 7.5572 7.5572 8.1429 8.1429 8.7995 8.7995 9.5344 9.5344 9.7478 9.7478 11.3170 11.3170 11.5525 11.5525 12.0847 12.0847 14.3813 14.3813 14.5839 14.5839 16.2061 16.2061 16.4765 16.4765 16.6270 16.6270 k = 0.3509 0.5000 0.3509 ( 2284 PWs) bands (ev): -8.2820 -8.2820 -8.0339 -8.0339 -7.9682 -7.9682 -7.8776 -7.8776 1.8856 1.8856 2.0394 2.0394 2.3079 2.3079 2.7301 2.7301 4.7594 4.7594 5.0285 5.0285 5.1911 5.1911 5.5130 5.5130 5.6565 5.6565 7.5270 7.5270 8.1528 8.1528 8.7512 8.7512 9.5574 9.5574 9.7950 9.7950 11.3539 11.3539 11.5996 11.5996 12.1673 12.1673 14.3253 14.3253 14.5574 14.5574 16.1488 16.1488 16.4383 16.4383 16.6070 16.6070 k = 0.3421 0.5000 0.3421 ( 2280 PWs) bands (ev): -8.2825 -8.2825 -8.0444 -8.0444 -7.9687 -7.9687 -7.8717 -7.8717 1.8921 1.8921 2.0553 2.0553 2.3343 2.3343 2.7315 2.7315 4.7348 4.7348 5.0172 5.0172 5.1946 5.1946 5.4724 5.4724 5.6429 5.6429 7.4984 7.4984 8.1616 8.1616 8.7033 8.7033 9.5811 9.5811 9.8448 9.8448 11.3910 11.3910 11.6468 11.6468 12.2528 12.2528 14.2655 14.2655 14.5294 14.5294 16.0888 16.0888 16.3984 16.3984 16.5868 16.5868 k = 0.3333 0.5000 0.3333 ( 2274 PWs) bands (ev): -8.2836 -8.2836 -8.0552 -8.0552 -7.9685 -7.9685 -7.8656 -7.8656 1.8987 1.8987 2.0703 2.0703 2.3612 2.3612 2.7318 2.7318 4.7110 4.7110 5.0048 5.0048 5.1955 5.1955 5.4322 5.4322 5.6344 5.6344 7.4714 7.4714 8.1694 8.1694 8.6560 8.6560 9.6053 9.6053 9.8971 9.8971 11.4280 11.4280 11.6944 11.6944 12.3406 12.3406 14.2019 14.2019 14.5000 14.5000 16.0264 16.0264 16.3567 16.3567 16.5664 16.5664 k = 0.3246 0.5000 0.3246 ( 2274 PWs) bands (ev): -8.2853 -8.2853 -8.0664 -8.0664 -7.9676 -7.9676 -7.8593 -7.8593 1.9055 1.9055 2.0844 2.0844 2.3882 2.3882 2.7307 2.7307 4.6883 4.6883 4.9914 4.9914 5.1931 5.1931 5.3926 5.3926 5.6322 5.6322 7.4461 7.4461 8.1761 8.1761 8.6097 8.6097 9.6300 9.6300 9.9520 9.9520 11.4647 11.4647 11.7426 11.7426 12.4301 12.4301 14.1345 14.1345 14.4693 14.4693 15.9619 15.9619 16.3132 16.3132 16.5457 16.5457 k = 0.3158 0.5000 0.3158 ( 2274 PWs) bands (ev): -8.2875 -8.2875 -8.0778 -8.0778 -7.9659 -7.9659 -7.8528 -7.8528 1.9123 1.9123 2.0976 2.0976 2.4150 2.4150 2.7281 2.7281 4.6669 4.6669 4.9769 4.9769 5.1872 5.1872 5.3541 5.3541 5.6369 5.6369 7.4226 7.4226 8.1815 8.1815 8.5646 8.5646 9.6551 9.6551 10.0095 10.0095 11.5009 11.5009 11.7915 11.7915 12.5207 12.5207 14.0634 14.0634 14.4372 14.4372 15.8955 15.8955 16.2679 16.2679 16.5246 16.5246 k = 0.3070 0.5000 0.3070 ( 2270 PWs) bands (ev): -8.2904 -8.2904 -8.0895 -8.0895 -7.9634 -7.9634 -7.8462 -7.8462 1.9192 1.9192 2.1099 2.1099 2.4410 2.4410 2.7239 2.7239 4.6470 4.6470 4.9612 4.9612 5.1775 5.1775 5.3171 5.3171 5.6490 5.6490 7.4011 7.4011 8.1855 8.1855 8.5210 8.5210 9.6806 9.6806 10.0694 10.0694 11.5367 11.5367 11.8412 11.8412 12.6118 12.6118 13.9888 13.9888 14.4039 14.4039 15.8275 15.8275 16.2209 16.2209 16.5030 16.5030 k = 0.2982 0.5000 0.2982 ( 2266 PWs) bands (ev): -8.2939 -8.2939 -8.1015 -8.1015 -7.9601 -7.9601 -7.8394 -7.8394 1.9262 1.9262 2.1214 2.1214 2.4657 2.4657 2.7180 2.7180 4.6289 4.6289 4.9445 4.9445 5.1641 5.1641 5.2822 5.2822 5.6684 5.6684 7.3814 7.3814 8.1881 8.1881 8.4792 8.4792 9.7065 9.7065 10.1318 10.1318 11.5717 11.5717 11.8918 11.8918 12.7029 12.7029 13.9109 13.9109 14.3695 14.3695 15.7580 15.7580 16.1723 16.1723 16.4807 16.4807 k = 0.2895 0.5000 0.2895 ( 2270 PWs) bands (ev): -8.2980 -8.2980 -8.1137 -8.1137 -7.9560 -7.9560 -7.8324 -7.8324 1.9333 1.9333 2.1321 2.1321 2.4886 2.4886 2.7104 2.7104 4.6128 4.6128 4.9267 4.9267 5.1471 5.1471 5.2498 5.2498 5.6948 5.6948 7.3638 7.3638 8.1889 8.1889 8.4396 8.4396 9.7328 9.7328 10.1964 10.1964 11.6062 11.6062 11.9433 11.9433 12.7936 12.7936 13.8299 13.8299 14.3339 14.3339 15.6873 15.6873 16.1221 16.1221 16.4577 16.4577 k = 0.2807 0.5000 0.2807 ( 2262 PWs) bands (ev): -8.3027 -8.3027 -8.1259 -8.1259 -7.9511 -7.9511 -7.8254 -7.8254 1.9405 1.9405 2.1421 2.1421 2.5092 2.5092 2.7011 2.7011 4.5989 4.5989 4.9077 4.9077 5.1264 5.1264 5.2209 5.2209 5.7280 5.7280 7.3483 7.3483 8.1879 8.1879 8.4027 8.4027 9.7593 9.7593 10.2632 10.2632 11.6400 11.6400 11.9956 11.9956 12.8831 12.8831 13.7461 13.7461 14.2975 14.2975 15.6156 15.6156 16.0703 16.0703 16.4339 16.4339 k = 0.2719 0.5000 0.2719 ( 2266 PWs) bands (ev): -8.3078 -8.3078 -8.1384 -8.1384 -7.9455 -7.9455 -7.8183 -7.8183 1.9478 1.9478 2.1513 2.1513 2.5269 2.5269 2.6903 2.6903 4.5874 4.5874 4.8878 4.8878 5.1024 5.1024 5.1960 5.1960 5.7674 5.7674 7.3350 7.3350 8.1844 8.1844 8.3690 8.3690 9.7861 9.7861 10.3320 10.3320 11.6731 11.6731 12.0484 12.0484 12.9709 12.9709 13.6603 13.6603 14.2602 14.2602 15.5431 15.5431 16.0170 16.0170 16.4092 16.4092 k = 0.2632 0.5000 0.2632 ( 2266 PWs) bands (ev): -8.3133 -8.3133 -8.1509 -8.1509 -7.9392 -7.9392 -7.8112 -7.8112 1.9552 1.9552 2.1598 2.1598 2.5411 2.5411 2.6783 2.6783 4.5783 4.5783 4.8669 4.8669 5.0755 5.0755 5.1750 5.1750 5.8126 5.8126 7.3240 7.3240 8.1779 8.1779 8.3393 8.3393 9.8132 9.8132 10.4028 10.4028 11.7056 11.7056 12.1016 12.1016 13.0560 13.0560 13.5732 13.5732 14.2223 14.2223 15.4701 15.4701 15.9624 15.9624 16.3834 16.3834 k = 0.2544 0.5000 0.2544 ( 2262 PWs) bands (ev): -8.3192 -8.3192 -8.1634 -8.1634 -7.9323 -7.9323 -7.8040 -7.8040 1.9626 1.9626 2.1678 2.1678 2.5512 2.5512 2.6655 2.6655 4.5719 4.5719 4.8452 4.8452 5.0468 5.0468 5.1574 5.1574 5.8634 5.8634 7.3153 7.3153 8.1679 8.1679 8.3143 8.3143 9.8405 9.8405 10.4753 10.4753 11.7375 11.7375 12.1546 12.1546 13.1363 13.1363 13.4869 13.4869 14.1839 14.1839 15.3969 15.3969 15.9064 15.9064 16.3566 16.3566 k = 0.2456 0.5000 0.2456 ( 2254 PWs) bands (ev): -8.3254 -8.3254 -8.1759 -8.1759 -7.9248 -7.9248 -7.7968 -7.7968 1.9701 1.9701 2.1752 2.1752 2.5563 2.5563 2.6525 2.6525 4.5680 4.5680 4.8228 4.8228 5.0171 5.0171 5.1427 5.1427 5.9194 5.9194 7.3090 7.3090 8.1540 8.1540 8.2944 8.2944 9.8680 9.8680 10.5494 10.5494 11.7690 11.7690 12.2067 12.2067 13.2053 13.2053 13.4083 13.4083 14.1454 14.1454 15.3237 15.3237 15.8491 15.8491 16.3285 16.3285 k = 0.2368 0.5000 0.2368 ( 2260 PWs) bands (ev): -8.3318 -8.3318 -8.1885 -8.1885 -7.9168 -7.9168 -7.7897 -7.7897 1.9777 1.9777 2.1821 2.1821 2.5558 2.5558 2.6402 2.6402 4.5665 4.5665 4.7997 4.7997 4.9873 4.9873 5.1303 5.1303 5.9803 5.9803 7.3053 7.3053 8.1366 8.1366 8.2793 8.2793 9.8956 9.8956 10.6249 10.6249 11.7999 11.7999 12.2568 12.2568 13.2303 13.2303 13.3707 13.3707 14.1071 14.1071 15.2510 15.2510 15.7905 15.7905 16.2990 16.2990 k = 0.2281 0.5000 0.2281 ( 2256 PWs) bands (ev): -8.3384 -8.3384 -8.2009 -8.2009 -7.9083 -7.9083 -7.7826 -7.7826 1.9852 1.9852 2.1885 2.1885 2.5490 2.5490 2.6291 2.6291 4.5673 4.5673 4.7762 4.7762 4.9581 4.9581 5.1198 5.1198 6.0460 6.0460 7.3042 7.3042 8.1167 8.1167 8.2682 8.2682 9.9233 9.9233 10.7017 10.7017 11.8304 11.8304 12.3030 12.3030 13.1782 13.1782 13.4082 13.4082 14.0695 14.0695 15.1791 15.1791 15.7309 15.7309 16.2682 16.2682 k = 0.2193 0.5000 0.2193 ( 2260 PWs) bands (ev): -8.3451 -8.3451 -8.2133 -8.2133 -7.8995 -7.8995 -7.7756 -7.7756 1.9927 1.9927 2.1944 2.1944 2.5366 2.5366 2.6190 2.6190 4.5700 4.5700 4.7522 4.7522 4.9301 4.9301 5.1109 5.1109 6.1161 6.1161 7.3057 7.3057 8.0955 8.0955 8.2598 8.2598 9.9511 9.9511 10.7796 10.7796 11.8605 11.8605 12.3422 12.3422 13.1053 13.1053 13.4664 13.4664 14.0334 14.0334 15.1087 15.1087 15.6701 15.6701 16.2359 16.2359 k = 0.2105 0.5000 0.2105 ( 2256 PWs) bands (ev): -8.3519 -8.3519 -8.2256 -8.2256 -7.8904 -7.8904 -7.7687 -7.7687 2.0002 2.0002 2.2000 2.2000 2.5198 2.5198 2.6090 2.6090 4.5739 4.5739 4.7279 4.7279 4.9039 4.9039 5.1033 5.1033 6.1904 6.1904 7.3100 7.3100 8.0739 8.0739 8.2534 8.2534 9.9787 9.9787 10.8584 10.8584 11.8902 11.8902 12.3693 12.3693 13.0383 13.0383 13.5222 13.5222 14.0001 14.0001 15.0404 15.0404 15.6084 15.6084 16.2020 16.2020 k = 0.2018 0.5000 0.2018 ( 2256 PWs) bands (ev): -8.3586 -8.3586 -8.2377 -8.2377 -7.8810 -7.8810 -7.7619 -7.7619 2.0076 2.0076 2.2052 2.2052 2.4999 2.4999 2.5981 2.5981 4.5782 4.5782 4.7035 4.7035 4.8802 4.8802 5.0968 5.0968 6.2687 6.2687 7.3171 7.3171 8.0527 8.0527 8.2481 8.2481 10.0063 10.0063 10.9378 10.9378 11.9195 11.9195 12.3770 12.3770 12.9882 12.9882 13.5693 13.5693 13.9715 13.9715 14.9751 14.9751 15.5458 15.5458 16.1665 16.1665 k = 0.1930 0.5000 0.1930 ( 2248 PWs) bands (ev): -8.3652 -8.3652 -8.2497 -8.2497 -7.8714 -7.8714 -7.7553 -7.7553 2.0150 2.0150 2.2102 2.2102 2.4779 2.4779 2.5857 2.5857 4.5820 4.5820 4.6790 4.6790 4.8598 4.8598 5.0913 5.0913 6.3507 6.3507 7.3270 7.3270 8.0322 8.0322 8.2436 8.2436 10.0336 10.0336 11.0176 11.0176 11.9484 11.9484 12.3585 12.3585 12.9635 12.9635 13.6033 13.6033 13.9501 13.9501 14.9138 14.9138 15.4825 15.4825 16.1291 16.1291 k = 0.1842 0.5000 0.1842 ( 2248 PWs) bands (ev): -8.3717 -8.3717 -8.2614 -8.2614 -7.8616 -7.8616 -7.7490 -7.7490 2.0222 2.0222 2.2148 2.2148 2.4547 2.4547 2.5717 2.5717 4.5840 4.5840 4.6546 4.6546 4.8437 4.8437 5.0866 5.0866 6.4362 6.4362 7.3397 7.3397 8.0129 8.0129 8.2397 8.2397 10.0607 10.0607 11.0975 11.0975 11.9767 11.9767 12.3120 12.3120 12.9668 12.9668 13.6204 13.6204 13.9377 13.9377 14.8579 14.8579 15.4186 15.4186 16.0900 16.0900 k = 0.1754 0.5000 0.1754 ( 2248 PWs) bands (ev): -8.3781 -8.3781 -8.2729 -8.2729 -7.8518 -7.8518 -7.7428 -7.7428 2.0292 2.0292 2.2192 2.2192 2.4307 2.4307 2.5561 2.5561 4.5831 4.5831 4.6303 4.6303 4.8327 4.8327 5.0825 5.0825 6.5248 6.5248 7.3552 7.3552 7.9947 7.9947 8.2362 8.2362 10.0874 10.0874 11.1770 11.1770 12.0037 12.0037 12.2430 12.2430 12.9937 12.9937 13.6199 13.6199 13.9338 13.9338 14.8090 14.8090 15.3542 15.3542 16.0488 16.0488 k = 0.1667 0.5000 0.1667 ( 2260 PWs) bands (ev): -8.3842 -8.3842 -8.2842 -8.2842 -7.8420 -7.8420 -7.7369 -7.7369 2.0361 2.0361 2.2233 2.2233 2.4062 2.4062 2.5390 2.5390 4.5783 4.5783 4.6063 4.6063 4.8273 4.8273 5.0790 5.0790 6.6163 6.6163 7.3733 7.3733 7.9778 7.9778 8.2330 8.2330 10.1136 10.1136 11.2557 11.2557 12.0267 12.0267 12.1620 12.1620 13.0372 13.0372 13.6045 13.6045 13.9341 13.9341 14.7685 14.7685 15.2895 15.2895 16.0057 16.0057 k = 0.1579 0.5000 0.1579 ( 2248 PWs) bands (ev): -8.3900 -8.3900 -8.2952 -8.2952 -7.8322 -7.8322 -7.7312 -7.7312 2.0427 2.0427 2.2272 2.2272 2.3818 2.3818 2.5208 2.5208 4.5697 4.5697 4.5829 4.5829 4.8275 4.8275 5.0760 5.0760 6.7103 6.7103 7.3940 7.3940 7.9623 7.9623 8.2301 8.2301 10.1393 10.1393 11.3324 11.3324 12.0217 12.0217 12.0998 12.0998 13.0917 13.0917 13.5789 13.5789 13.9326 13.9326 14.7381 14.7381 15.2250 15.2250 15.9605 15.9605 k = 0.1491 0.5000 0.1491 ( 2248 PWs) bands (ev): -8.3956 -8.3956 -8.3059 -8.3059 -7.8224 -7.8224 -7.7259 -7.7259 2.0492 2.0492 2.2308 2.2308 2.3576 2.3576 2.5017 2.5017 4.5571 4.5571 4.5602 4.5602 4.8326 4.8326 5.0733 5.0733 6.8065 6.8065 7.4170 7.4170 7.9482 7.9482 8.2274 8.2274 10.1642 10.1642 11.4050 11.4050 11.9455 11.9455 12.1053 12.1053 13.1532 13.1532 13.5471 13.5471 13.9247 13.9247 14.7183 14.7183 15.1609 15.1609 15.9132 15.9132 k = 0.1404 0.5000 0.1404 ( 2248 PWs) bands (ev): -8.4009 -8.4009 -8.3162 -8.3162 -7.8127 -7.8127 -7.7209 -7.7209 2.0553 2.0553 2.2342 2.2342 2.3340 2.3340 2.4820 2.4820 4.5372 4.5372 4.5429 4.5429 4.8413 4.8413 5.0709 5.0709 6.9044 6.9044 7.4421 7.4421 7.9353 7.9353 8.2249 8.2249 10.1884 10.1884 11.4680 11.4680 11.8554 11.8554 12.1287 12.1287 13.2192 13.2192 13.5120 13.5120 13.9084 13.9084 14.7087 14.7087 15.0978 15.0978 15.8637 15.8637 k = 0.1316 0.5000 0.1316 ( 2252 PWs) bands (ev): -8.4058 -8.4058 -8.3262 -8.3262 -7.8033 -7.8033 -7.7162 -7.7162 2.0611 2.0611 2.2370 2.2370 2.3112 2.3112 2.4621 2.4621 4.5158 4.5158 4.5262 4.5262 4.8526 4.8526 5.0686 5.0686 7.0037 7.0037 7.4691 7.4691 7.9239 7.9239 8.2227 8.2227 10.2117 10.2117 11.5050 11.5050 11.7852 11.7852 12.1545 12.1545 13.2874 13.2874 13.4762 13.4762 13.8836 13.8836 14.7074 14.7074 15.0367 15.0367 15.8120 15.8120 k = 0.1228 0.5000 0.1228 ( 2260 PWs) bands (ev): -8.4103 -8.4103 -8.3359 -8.3359 -7.7940 -7.7940 -7.7120 -7.7120 2.0666 2.0666 2.2388 2.2388 2.2901 2.2901 2.4423 2.4423 4.4951 4.4951 4.5086 4.5086 4.8656 4.8656 5.0664 5.0664 7.1039 7.1039 7.4976 7.4976 7.9137 7.9137 8.2207 8.2207 10.2341 10.2341 11.4834 11.4834 11.7702 11.7702 12.1806 12.1806 13.3529 13.3529 13.4444 13.4444 13.8518 13.8518 14.7108 14.7108 14.9793 14.9793 15.7582 15.7582 k = 0.1140 0.5000 0.1140 ( 2260 PWs) bands (ev): -8.4144 -8.4144 -8.3451 -8.3451 -7.7849 -7.7849 -7.7081 -7.7081 2.0718 2.0718 2.2380 2.2380 2.2725 2.2725 2.4227 2.4227 4.4755 4.4755 4.4907 4.4907 4.8794 4.8794 5.0643 5.0643 7.2043 7.2043 7.5272 7.5272 7.9050 7.9050 8.2190 8.2190 10.2553 10.2553 11.4063 11.4063 11.8083 11.8083 12.2063 12.2063 13.3794 13.3794 13.4520 13.4520 13.8159 13.8159 14.7134 14.7134 14.9294 14.9294 15.7022 15.7022 k = 0.1053 0.5000 0.1053 ( 2264 PWs) bands (ev): -8.4180 -8.4180 -8.3540 -8.3540 -7.7762 -7.7762 -7.7047 -7.7047 2.0765 2.0765 2.2305 2.2305 2.2625 2.2625 2.4037 2.4037 4.4569 4.4569 4.4730 4.4730 4.8935 4.8935 5.0621 5.0621 7.3043 7.3043 7.5575 7.5575 7.8978 7.8978 8.2175 8.2175 10.2754 10.2754 11.3067 11.3067 11.8673 11.8673 12.2315 12.2315 13.3530 13.3530 13.5108 13.5108 13.7803 13.7803 14.7069 14.7069 14.8936 14.8936 15.6441 15.6441 k = 0.0965 0.5000 0.0965 ( 2268 PWs) bands (ev): -8.4213 -8.4213 -8.3624 -8.3624 -7.7677 -7.7677 -7.7017 -7.7017 2.0809 2.0809 2.2160 2.2160 2.2604 2.2604 2.3855 2.3855 4.4395 4.4395 4.4557 4.4557 4.9076 4.9076 5.0599 5.0599 7.4029 7.4029 7.5880 7.5880 7.8923 7.8923 8.2164 8.2164 10.2942 10.2942 11.2001 11.2001 11.9322 11.9322 12.2557 12.2557 13.3208 13.3208 13.5656 13.5656 13.7549 13.7549 14.6834 14.6834 14.8782 14.8782 15.5841 15.5841 k = 0.0877 0.5000 0.0877 ( 2260 PWs) bands (ev): -8.4240 -8.4240 -8.3704 -8.3704 -7.7595 -7.7595 -7.6992 -7.6992 2.0849 2.0849 2.1997 2.1997 2.2614 2.2614 2.3683 2.3683 4.4235 4.4235 4.4392 4.4392 4.9212 4.9212 5.0576 5.0576 7.4987 7.4987 7.6184 7.6184 7.8890 7.8890 8.2155 8.2155 10.3117 10.3117 11.0921 11.0921 11.9979 11.9979 12.2787 12.2787 13.2900 13.2900 13.5879 13.5879 13.7625 13.7625 14.6445 14.6445 14.8809 14.8809 15.5225 15.5225 k = 0.0789 0.5000 0.0789 ( 2260 PWs) bands (ev): -8.4263 -8.4263 -8.3779 -8.3779 -7.7518 -7.7518 -7.6972 -7.6972 2.0886 2.0886 2.1836 2.1836 2.2634 2.2634 2.3522 2.3522 4.4088 4.4088 4.4237 4.4237 4.9343 4.9343 5.0551 5.0551 7.5894 7.5894 7.6483 7.6483 7.8890 7.8890 8.2150 8.2150 10.3277 10.3277 10.9856 10.9856 12.0619 12.0619 12.3003 12.3003 13.2622 13.2622 13.5697 13.5697 13.8109 13.8109 14.5979 14.5979 14.8933 14.8933 15.4594 15.4594 k = 0.0702 0.5000 0.0702 ( 2264 PWs) bands (ev): -8.4281 -8.4281 -8.3850 -8.3850 -7.7444 -7.7444 -7.6956 -7.6956 2.0918 2.0918 2.1686 2.1686 2.2656 2.2656 2.3374 2.3374 4.3955 4.3955 4.4094 4.4094 4.9467 4.9467 5.0524 5.0524 7.6661 7.6661 7.6826 7.6826 7.8950 7.8950 8.2146 8.2146 10.3421 10.3421 10.8825 10.8825 12.1230 12.1230 12.3202 12.3202 13.2384 13.2384 13.5334 13.5334 13.8778 13.8778 14.5491 14.5491 14.9097 14.9097 15.3954 15.3954 k = 0.0614 0.5000 0.0614 ( 2252 PWs) bands (ev): -8.4293 -8.4293 -8.3916 -8.3916 -7.7375 -7.7375 -7.6946 -7.6946 2.0946 2.0946 2.1550 2.1550 2.2678 2.2678 2.3241 2.3241 4.3838 4.3838 4.3963 4.3963 4.9584 4.9584 5.0495 5.0495 7.6998 7.6998 7.7421 7.7421 7.9131 7.9131 8.2145 8.2145 10.3551 10.3551 10.7843 10.7843 12.1800 12.1800 12.3381 12.3381 13.2192 13.2192 13.4920 13.4920 13.9500 13.9500 14.5013 14.5013 14.9271 14.9271 15.3309 15.3309 k = 0.0526 0.5000 0.0526 ( 2264 PWs) bands (ev): -8.4301 -8.4301 -8.3977 -8.3977 -7.7310 -7.7310 -7.6942 -7.6942 2.0971 2.0971 2.1430 2.1430 2.2698 2.2698 2.3124 2.3124 4.3736 4.3736 4.3846 4.3846 4.9692 4.9692 5.0463 5.0463 7.7244 7.7244 7.7838 7.7838 7.9506 7.9506 8.2145 8.2145 10.3663 10.3663 10.6929 10.6929 12.2320 12.2320 12.3538 12.3538 13.2053 13.2053 13.4497 13.4497 14.0227 14.0227 14.4564 14.4564 14.9437 14.9437 15.2670 15.2670 k = 0.0439 0.5000 0.0439 ( 2264 PWs) bands (ev): -8.4303 -8.4303 -8.4033 -8.4033 -7.7251 -7.7251 -7.6942 -7.6942 2.0992 2.0992 2.1326 2.1326 2.2716 2.2716 2.3022 2.3022 4.3651 4.3651 4.3744 4.3744 4.9793 4.9793 5.0427 5.0427 7.7459 7.7459 7.8035 7.8035 8.0035 8.0035 8.2145 8.2145 10.3759 10.3759 10.6102 10.6102 12.2780 12.2780 12.3671 12.3671 13.1972 13.1972 13.4085 13.4085 14.0932 14.0932 14.4159 14.4159 14.9588 14.9588 15.2047 15.2047 k = 0.0351 0.5000 0.0351 ( 2256 PWs) bands (ev): -8.4300 -8.4300 -8.4083 -8.4083 -7.7196 -7.7196 -7.6948 -7.6948 2.1009 2.1009 2.1239 2.1239 2.2732 2.2732 2.2938 2.2938 4.3582 4.3582 4.3658 4.3658 4.9886 4.9886 5.0388 5.0388 7.7643 7.7643 7.8114 7.8114 8.0594 8.0594 8.2143 8.2143 10.3839 10.3839 10.5381 10.5381 12.3172 12.3172 12.3779 12.3779 13.1950 13.1950 13.3694 13.3694 14.1591 14.1591 14.3808 14.3808 14.9718 14.9718 15.1459 15.1459 k = 0.0263 0.5000 0.0263 ( 2256 PWs) bands (ev): -8.4292 -8.4292 -8.4129 -8.4129 -7.7146 -7.7146 -7.6960 -7.6960 2.1024 2.1024 2.1171 2.1171 2.2745 2.2745 2.2872 2.2872 4.3531 4.3531 4.3589 4.3589 4.9971 4.9971 5.0344 5.0344 7.7795 7.7795 7.8140 7.8140 8.1098 8.1098 8.2135 8.2135 10.3900 10.3900 10.4789 10.4789 12.3487 12.3487 12.3861 12.3861 13.1989 13.1989 13.3329 13.3329 14.2176 14.2176 14.3522 14.3522 14.9823 14.9823 15.0930 15.0930 k = 0.0175 0.5000 0.0175 ( 2260 PWs) bands (ev): -8.4278 -8.4278 -8.4170 -8.4170 -7.7101 -7.7101 -7.6977 -7.6977 2.1036 2.1036 2.1119 2.1119 2.2755 2.2755 2.2824 2.2824 4.3497 4.3497 4.3536 4.3536 5.0048 5.0048 5.0296 5.0296 7.7916 7.7916 7.8137 7.8137 8.1502 8.1502 8.2114 8.2114 10.3944 10.3944 10.4347 10.4347 12.3720 12.3720 12.3917 12.3917 13.2088 13.2088 13.2996 13.2996 14.2648 14.2648 14.3310 14.3310 14.9902 14.9902 15.0496 15.0496 k = 0.0088 0.5000 0.0088 ( 2264 PWs) bands (ev): -8.4259 -8.4259 -8.4205 -8.4205 -7.7062 -7.7062 -7.7000 -7.7000 2.1047 2.1047 2.1084 2.1084 2.2764 2.2764 2.2792 2.2792 4.3480 4.3480 4.3500 4.3500 5.0119 5.0119 5.0243 5.0243 7.8008 7.8008 7.8115 7.8115 8.1791 8.1791 8.2068 8.2068 10.3971 10.3971 10.4073 10.4073 12.3868 12.3868 12.3945 12.3945 13.2242 13.2242 13.2701 13.2701 14.2964 14.2964 14.3176 14.3176 14.9964 14.9964 15.0194 15.0194 k = 0.0000 0.5000-0.0000 ( 2272 PWs) bands (ev): -8.4235 -8.4235 -8.4235 -8.4235 -7.7028 -7.7028 -7.7028 -7.7028 2.1062 2.1062 2.1062 2.1062 2.2774 2.2774 2.2774 2.2774 4.3481 4.3481 4.3481 4.3481 5.0184 5.0184 5.0184 5.0184 7.8072 7.8072 7.8072 7.8072 8.1971 8.1971 8.1971 8.1971 10.3980 10.3980 10.3980 10.3980 12.3936 12.3936 12.3936 12.3936 13.2448 13.2448 13.2448 13.2448 14.3103 14.3103 14.3103 14.3103 15.0036 15.0036 15.0036 15.0036 k = 0.5000 0.5000-0.0000 ( 2216 PWs) bands (ev): -8.1615 -8.1615 -8.1615 -8.1615 -7.9695 -7.9695 -7.9695 -7.9695 2.3892 2.3892 2.3892 2.3892 2.7221 2.7221 2.7221 2.7221 4.5916 4.5916 4.5916 4.5916 4.9490 4.9490 4.9490 4.9490 5.9579 5.9579 5.9579 5.9579 8.2665 8.2665 8.2665 8.2665 10.2124 10.2124 10.2124 10.2124 12.6406 12.6406 12.6406 12.6406 13.0037 13.0037 13.0037 13.0037 14.7138 14.7138 14.7138 14.7138 16.2044 16.2044 16.2044 16.2044 k = 0.5000 0.5000 0.0125 ( 2224 PWs) bands (ev): -8.1669 -8.1669 -8.1559 -8.1559 -7.9708 -7.9708 -7.9682 -7.9682 2.3821 2.3821 2.3942 2.3942 2.7081 2.7081 2.7350 2.7350 4.5749 4.5749 4.6099 4.6099 4.9467 4.9467 4.9541 4.9541 5.9158 5.9158 6.0009 6.0009 8.2669 8.2669 8.2682 8.2682 10.1631 10.1631 10.2595 10.2595 12.5628 12.5628 12.7117 12.7117 13.0008 13.0008 13.0078 13.0078 14.6795 14.6795 14.7510 14.7510 16.2012 16.2012 16.2098 16.2098 k = 0.5000 0.5000 0.0250 ( 2240 PWs) bands (ev): -8.1723 -8.1723 -8.1502 -8.1502 -7.9720 -7.9720 -7.9667 -7.9667 2.3730 2.3730 2.3970 2.3970 2.6930 2.6930 2.7466 2.7466 4.5601 4.5601 4.6295 4.6295 4.9475 4.9475 4.9619 4.9619 5.8748 5.8748 6.0451 6.0451 8.2695 8.2695 8.2722 8.2722 10.1118 10.1118 10.3043 10.3043 12.4812 12.4812 12.7701 12.7701 12.9960 12.9960 13.0188 13.0188 14.6484 14.6484 14.7911 14.7911 16.2000 16.2000 16.2170 16.2170 k = 0.5000 0.5000 0.0375 ( 2240 PWs) bands (ev): -8.1775 -8.1775 -8.1443 -8.1443 -7.9729 -7.9729 -7.9652 -7.9652 2.3621 2.3621 2.3975 2.3975 2.6769 2.6769 2.7569 2.7569 4.5474 4.5474 4.6500 4.6500 4.9515 4.9515 4.9723 4.9723 5.8349 5.8349 6.0902 6.0902 8.2743 8.2743 8.2783 8.2783 10.0585 10.0585 10.3468 10.3468 12.3974 12.3974 12.8069 12.8069 12.9881 12.9881 13.0458 13.0458 14.6205 14.6205 14.8343 14.8343 16.2009 16.2009 16.2263 16.2263 k = 0.5000 0.5000 0.0500 ( 2256 PWs) bands (ev): -8.1826 -8.1826 -8.1383 -8.1383 -7.9738 -7.9738 -7.9636 -7.9636 2.3496 2.3496 2.3956 2.3956 2.6599 2.6599 2.7659 2.7659 4.5369 4.5369 4.6711 4.6711 4.9588 4.9588 4.9853 4.9853 5.7960 5.7960 6.1364 6.1364 8.2811 8.2811 8.2866 8.2866 10.0034 10.0034 10.3868 10.3868 12.3122 12.3122 12.8178 12.8178 12.9763 12.9763 13.0931 13.0931 14.5958 14.5958 14.8802 14.8802 16.2038 16.2038 16.2375 16.2375 k = 0.5000 0.5000 0.0625 ( 2256 PWs) bands (ev): -8.1877 -8.1877 -8.1322 -8.1322 -7.9745 -7.9745 -7.9620 -7.9620 2.3355 2.3355 2.3913 2.3913 2.6421 2.6421 2.7737 2.7737 4.5289 4.5289 4.6924 4.6924 4.9697 4.9697 5.0005 5.0005 5.7582 5.7582 6.1837 6.1837 8.2900 8.2900 8.2971 8.2971 9.9465 9.9465 10.4242 10.4242 12.2262 12.2262 12.8081 12.8081 12.9603 12.9603 13.1553 13.1553 14.5743 14.5743 14.9288 14.9288 16.2087 16.2087 16.2505 16.2505 k = 0.5000 0.5000 0.0750 ( 2256 PWs) bands (ev): -8.1926 -8.1926 -8.1259 -8.1259 -7.9750 -7.9750 -7.9603 -7.9603 2.3201 2.3201 2.3846 2.3846 2.6236 2.6236 2.7801 2.7801 4.5234 4.5234 4.7134 4.7134 4.9843 4.9843 5.0181 5.0181 5.7215 5.7215 6.2319 6.2319 8.3009 8.3009 8.3098 8.3098 9.8881 9.8881 10.4589 10.4589 12.1398 12.1398 12.7853 12.7853 12.9399 12.9399 13.2252 13.2252 14.5560 14.5560 14.9801 14.9801 16.2155 16.2155 16.2653 16.2653 k = 0.5000 0.5000 0.0875 ( 2260 PWs) bands (ev): -8.1974 -8.1974 -8.1194 -8.1194 -7.9753 -7.9753 -7.9586 -7.9586 2.3034 2.3034 2.3755 2.3755 2.6045 2.6045 2.7853 2.7853 4.5205 4.5205 4.7339 4.7339 5.0026 5.0026 5.0378 5.0378 5.6858 5.6858 6.2811 6.2811 8.3138 8.3138 8.3246 8.3246 9.8283 9.8283 10.4908 10.4908 12.0533 12.0533 12.7536 12.7536 12.9153 12.9153 13.2985 13.2985 14.5408 14.5408 15.0338 15.0338 16.2241 16.2241 16.2816 16.2816 k = 0.5000 0.5000 0.1000 ( 2260 PWs) bands (ev): -8.2022 -8.2022 -8.1129 -8.1129 -7.9754 -7.9754 -7.9569 -7.9569 2.2857 2.2857 2.3640 2.3640 2.5849 2.5849 2.7892 2.7892 4.5201 4.5201 4.7537 4.7537 5.0246 5.0246 5.0595 5.0595 5.6512 5.6512 6.3313 6.3313 8.3285 8.3285 8.3416 8.3416 9.7672 9.7672 10.5196 10.5196 11.9672 11.9672 12.7154 12.7154 12.8863 12.8863 13.3731 13.3731 14.5287 14.5287 15.0898 15.0898 16.2344 16.2344 16.2993 16.2993 k = 0.5000 0.5000 0.1125 ( 2260 PWs) bands (ev): -8.2068 -8.2068 -8.1062 -8.1062 -7.9753 -7.9753 -7.9553 -7.9553 2.2671 2.2671 2.3503 2.3503 2.5649 2.5649 2.7919 2.7919 4.5223 4.5223 4.7726 4.7726 5.0501 5.0501 5.0831 5.0831 5.6177 5.6177 6.3825 6.3825 8.3451 8.3451 8.3606 8.3606 9.7049 9.7049 10.5452 10.5452 11.8816 11.8816 12.6719 12.6719 12.8532 12.8532 13.4479 13.4479 14.5197 14.5197 15.1480 15.1480 16.2463 16.2463 16.3182 16.3182 k = 0.5000 0.5000 0.1250 ( 2272 PWs) bands (ev): -8.2115 -8.2115 -8.0994 -8.0994 -7.9750 -7.9750 -7.9536 -7.9536 2.2476 2.2476 2.3345 2.3345 2.5446 2.5446 2.7935 2.7935 4.5270 4.5270 4.7907 4.7907 5.0787 5.0787 5.1085 5.1085 5.5853 5.5853 6.4347 6.4347 8.3632 8.3632 8.3816 8.3816 9.6417 9.6417 10.5672 10.5672 11.7972 11.7972 12.6239 12.6239 12.8160 12.8160 13.5223 13.5223 14.5136 14.5136 15.2083 15.2083 16.2595 16.2595 16.3383 16.3383 k = 0.5000 0.5000 0.1375 ( 2268 PWs) bands (ev): -8.2160 -8.2160 -8.0925 -8.0925 -7.9745 -7.9745 -7.9520 -7.9520 2.2276 2.2276 2.3169 2.3169 2.5239 2.5239 2.7941 2.7941 4.5342 4.5342 4.8080 4.8080 5.1102 5.1102 5.1356 5.1356 5.5540 5.5540 6.4878 6.4878 8.3830 8.3830 8.4046 8.4046 9.5778 9.5778 10.5854 10.5854 11.7143 11.7143 12.5719 12.5719 12.7751 12.7751 13.5958 13.5958 14.5102 14.5102 15.2704 15.2704 16.2741 16.2741 16.3594 16.3594 k = 0.5000 0.5000 0.1500 ( 2268 PWs) bands (ev): -8.2205 -8.2205 -8.0855 -8.0855 -7.9738 -7.9738 -7.9504 -7.9504 2.2071 2.2071 2.2976 2.2976 2.5030 2.5030 2.7936 2.7936 4.5438 4.5438 4.8247 4.8247 5.1441 5.1441 5.1642 5.1642 5.5238 5.5238 6.5418 6.5418 8.4041 8.4041 8.4295 8.4295 9.5134 9.5134 10.5993 10.5993 11.6335 11.6335 12.5164 12.5164 12.7307 12.7307 13.6682 13.6682 14.5095 14.5095 15.3342 15.3342 16.2899 16.2899 16.3813 16.3813 k = 0.5000 0.5000 0.1625 ( 2268 PWs) bands (ev): -8.2249 -8.2249 -8.0784 -8.0784 -7.9728 -7.9728 -7.9488 -7.9488 2.1862 2.1862 2.2768 2.2768 2.4819 2.4819 2.7922 2.7922 4.5557 4.5557 4.8409 4.8409 5.1800 5.1800 5.1942 5.1942 5.4946 5.4946 6.5967 6.5967 8.4264 8.4264 8.4563 8.4563 9.4488 9.4488 10.6082 10.6082 11.5556 11.5556 12.4578 12.4578 12.6830 12.6830 13.7393 13.7393 14.5113 14.5113 15.3995 15.3995 16.3068 16.3068 16.4039 16.4039 k = 0.5000 0.5000 0.1750 ( 2268 PWs) bands (ev): -8.2293 -8.2293 -8.0713 -8.0713 -7.9717 -7.9717 -7.9473 -7.9473 2.1651 2.1651 2.2548 2.2548 2.4606 2.4606 2.7900 2.7900 4.5696 4.5696 4.8566 4.8566 5.2175 5.2175 5.2255 5.2255 5.4666 5.4666 6.6524 6.6524 8.4496 8.4496 8.4848 8.4848 9.3843 9.3843 10.6114 10.6114 11.4815 11.4815 12.3964 12.3964 12.6322 12.6322 13.8089 13.8089 14.5153 14.5153 15.4660 15.4660 16.3245 16.3245 16.4270 16.4270 k = 0.5000 0.5000 0.1875 ( 2284 PWs) bands (ev): -8.2337 -8.2337 -8.0641 -8.0641 -7.9704 -7.9704 -7.9458 -7.9458 2.1439 2.1439 2.2318 2.2318 2.4392 2.4392 2.7869 2.7869 4.5856 4.5856 4.8720 4.8720 5.2563 5.2563 5.2578 5.2578 5.4397 5.4397 6.7090 6.7090 8.4733 8.4733 8.5150 8.5150 9.3203 9.3203 10.6080 10.6080 11.4121 11.4121 12.3326 12.3326 12.5788 12.5788 13.8769 13.8769 14.5214 14.5214 15.5335 15.5335 16.3430 16.3430 16.4505 16.4505 k = 0.5000 0.5000 0.2000 ( 2276 PWs) bands (ev): -8.2379 -8.2379 -8.0570 -8.0570 -7.9689 -7.9689 -7.9444 -7.9444 2.1227 2.1227 2.2081 2.2081 2.4178 2.4178 2.7833 2.7833 4.6034 4.6034 4.8872 4.8872 5.2909 5.2909 5.2960 5.2960 5.4142 5.4142 6.7665 6.7665 8.4972 8.4972 8.5469 8.5469 9.2573 9.2573 10.5970 10.5970 11.3488 11.3488 12.2668 12.2668 12.5229 12.5229 13.9432 13.9432 14.5294 14.5294 15.6019 15.6019 16.3623 16.3623 16.4742 16.4742 k = 0.5000 0.5000 0.2125 ( 2284 PWs) bands (ev): -8.2421 -8.2421 -8.0498 -8.0498 -7.9672 -7.9672 -7.9431 -7.9431 2.1015 2.1015 2.1838 2.1838 2.3963 2.3963 2.7790 2.7790 4.6228 4.6228 4.9021 4.9021 5.3241 5.3241 5.3363 5.3363 5.3904 5.3904 6.8246 6.8246 8.5206 8.5206 8.5803 8.5803 9.1962 9.1962 10.5774 10.5774 11.2925 11.2925 12.1991 12.1991 12.4650 12.4650 14.0076 14.0076 14.5391 14.5391 15.6708 15.6708 16.3820 16.3820 16.4980 16.4980 k = 0.5000 0.5000 0.2250 ( 2276 PWs) bands (ev): -8.2462 -8.2462 -8.0427 -8.0427 -7.9654 -7.9654 -7.9418 -7.9418 2.0806 2.0806 2.1593 2.1593 2.3749 2.3749 2.7742 2.7742 4.6437 4.6437 4.9168 4.9168 5.3503 5.3503 5.3754 5.3754 5.3769 5.3769 6.8836 6.8836 8.5424 8.5424 8.6152 8.6152 9.1380 9.1380 10.5485 10.5485 11.2440 11.2440 12.1299 12.1299 12.4053 12.4053 14.0701 14.0701 14.5502 14.5502 15.7400 15.7400 16.4023 16.4023 16.5219 16.5219 k = 0.5000 0.5000 0.2375 ( 2284 PWs) bands (ev): -8.2502 -8.2502 -8.0356 -8.0356 -7.9635 -7.9635 -7.9406 -7.9406 2.0600 2.0600 2.1345 2.1345 2.3537 2.3537 2.7690 2.7690 4.6659 4.6659 4.9312 4.9312 5.3387 5.3387 5.4000 5.4000 5.4176 5.4176 6.9432 6.9432 8.5612 8.5612 8.6513 8.6513 9.0842 9.0842 10.5101 10.5101 11.2038 11.2038 12.0596 12.0596 12.3442 12.3442 14.1305 14.1305 14.5625 14.5625 15.8092 15.8092 16.4228 16.4228 16.5456 16.5456 k = 0.5000 0.5000 0.2500 ( 2284 PWs) bands (ev): -8.2542 -8.2542 -8.0286 -8.0286 -7.9614 -7.9614 -7.9395 -7.9395 2.0398 2.0398 2.1099 2.1099 2.3328 2.3328 2.7635 2.7635 4.6892 4.6892 4.9453 4.9453 5.3183 5.3183 5.4348 5.4348 5.4582 5.4582 7.0034 7.0034 8.5749 8.5749 8.6887 8.6887 9.0371 9.0371 10.4629 10.4629 11.1713 11.1713 11.9884 11.9884 12.2820 12.2820 14.1887 14.1887 14.5759 14.5759 15.8781 15.8781 16.4436 16.4436 16.5691 16.5691 k = 0.5000 0.5000 0.2625 ( 2284 PWs) bands (ev): -8.2580 -8.2580 -8.0217 -8.0217 -7.9592 -7.9592 -7.9384 -7.9384 2.0200 2.0200 2.0855 2.0855 2.3122 2.3122 2.7576 2.7576 4.7134 4.7134 4.9591 4.9591 5.2981 5.2981 5.4708 5.4708 5.4984 5.4984 7.0641 7.0641 8.5805 8.5805 8.7271 8.7271 8.9996 8.9996 10.4078 10.4078 11.1457 11.1457 11.9166 11.9166 12.2191 12.2191 14.2447 14.2447 14.5901 14.5901 15.9463 15.9463 16.4646 16.4646 16.5922 16.5922 k = 0.5000 0.5000 0.2750 ( 2292 PWs) bands (ev): -8.2618 -8.2618 -8.0150 -8.0150 -7.9570 -7.9570 -7.9374 -7.9374 2.0008 2.0008 2.0614 2.0614 2.2920 2.2920 2.7516 2.7516 4.7383 4.7383 4.9726 4.9726 5.2787 5.2787 5.5070 5.5070 5.5379 5.5379 7.1254 7.1254 8.5750 8.5750 8.7664 8.7664 8.9747 8.9747 10.3463 10.3463 11.1257 11.1257 11.8446 11.8446 12.1559 12.1559 14.2984 14.2984 14.6048 14.6048 16.0134 16.0134 16.4857 16.4857 16.6148 16.6148 k = 0.5000 0.5000 0.2875 ( 2292 PWs) bands (ev): -8.2654 -8.2654 -8.0084 -8.0084 -7.9547 -7.9547 -7.9364 -7.9364 1.9823 1.9823 2.0378 2.0378 2.2724 2.2724 2.7454 2.7454 4.7636 4.7636 4.9857 4.9857 5.2604 5.2604 5.5433 5.5433 5.5767 5.5767 7.1870 7.1870 8.5569 8.5569 8.8066 8.8066 8.9644 8.9644 10.2797 10.2797 11.1099 11.1099 11.7726 11.7726 12.0928 12.0928 14.3496 14.3496 14.6199 14.6199 16.0792 16.0792 16.5070 16.5070 16.6368 16.6368 k = 0.5000 0.5000 0.3000 ( 2292 PWs) bands (ev): -8.2688 -8.2688 -8.0020 -8.0020 -7.9524 -7.9524 -7.9355 -7.9355 1.9644 1.9644 2.0149 2.0149 2.2534 2.2534 2.7392 2.7392 4.7892 4.7892 4.9983 4.9983 5.2431 5.2431 5.5795 5.5795 5.6144 5.6144 7.2489 7.2489 8.5269 8.5269 8.8473 8.8473 8.9677 8.9677 10.2096 10.2096 11.0973 11.0973 11.7010 11.7010 12.0302 12.0302 14.3984 14.3984 14.6353 14.6353 16.1432 16.1432 16.5283 16.5283 16.6582 16.6582 k = 0.5000 0.5000 0.3125 ( 2284 PWs) bands (ev): -8.2722 -8.2722 -7.9958 -7.9958 -7.9501 -7.9501 -7.9347 -7.9347 1.9474 1.9474 1.9928 1.9928 2.2352 2.2352 2.7330 2.7330 4.8148 4.8148 5.0105 5.0105 5.2268 5.2268 5.6153 5.6153 5.6510 5.6510 7.3109 7.3109 8.4881 8.4881 8.8884 8.8884 8.9817 8.9817 10.1370 10.1370 11.0867 11.0867 11.6301 11.6301 11.9685 11.9685 14.4446 14.4446 14.6507 14.6507 16.2049 16.2049 16.5498 16.5498 16.6789 16.6789 k = 0.5000 0.5000 0.3250 ( 2284 PWs) bands (ev): -8.2754 -8.2754 -7.9899 -7.9899 -7.9478 -7.9478 -7.9339 -7.9339 1.9311 1.9311 1.9716 1.9716 2.2177 2.2177 2.7269 2.7269 4.8402 4.8402 5.0222 5.0222 5.2115 5.2115 5.6505 5.6505 5.6862 5.6862 7.3729 7.3729 8.4437 8.4437 8.9296 8.9296 9.0033 9.0033 10.0630 10.0630 11.0773 11.0773 11.5602 11.5602 11.9081 11.9081 14.4881 14.4881 14.6660 14.6660 16.2637 16.2637 16.5716 16.5716 16.6986 16.6986 k = 0.5000 0.5000 0.3375 ( 2280 PWs) bands (ev): -8.2784 -8.2784 -7.9843 -7.9843 -7.9455 -7.9455 -7.9332 -7.9332 1.9158 1.9158 1.9514 1.9514 2.2011 2.2011 2.7209 2.7209 4.8652 4.8652 5.0334 5.0334 5.1973 5.1973 5.6849 5.6849 5.7198 5.7198 7.4347 7.4347 8.3964 8.3964 8.9708 8.9708 9.0299 9.0299 9.9884 9.9884 11.0685 11.0685 11.4918 11.4918 11.8497 11.8497 14.5289 14.5289 14.6809 14.6809 16.3191 16.3191 16.5938 16.5938 16.7175 16.7175 k = 0.5000 0.5000 0.3500 ( 2280 PWs) bands (ev): -8.2812 -8.2812 -7.9789 -7.9789 -7.9433 -7.9433 -7.9326 -7.9326 1.9014 1.9014 1.9322 1.9322 2.1854 2.1854 2.7151 2.7151 4.8895 4.8895 5.0439 5.0439 5.1842 5.1842 5.7183 5.7183 5.7517 5.7517 7.4960 7.4960 8.3480 8.3480 9.0116 9.0116 9.0596 9.0596 9.9140 9.9140 11.0598 11.0598 11.4252 11.4252 11.7936 11.7936 14.5669 14.5669 14.6954 14.6954 16.3704 16.3704 16.6166 16.6166 16.7353 16.7353 k = 0.5000 0.5000 0.3625 ( 2280 PWs) bands (ev): -8.2839 -8.2839 -7.9739 -7.9739 -7.9412 -7.9412 -7.9320 -7.9320 1.8879 1.8879 1.9143 1.9143 2.1707 2.1707 2.7095 2.7095 4.9129 4.9129 5.0537 5.0537 5.1721 5.1721 5.7505 5.7505 5.7817 5.7817 7.5565 7.5565 8.2999 8.2999 9.0518 9.0518 9.0911 9.0911 9.8404 9.8404 11.0508 11.0508 11.3608 11.3608 11.7404 11.7404 14.6021 14.6021 14.7092 14.7092 16.4170 16.4170 16.6402 16.6402 16.7520 16.7520 k = 0.5000 0.5000 0.3750 ( 2280 PWs) bands (ev): -8.2863 -8.2863 -7.9693 -7.9693 -7.9392 -7.9392 -7.9314 -7.9314 1.8755 1.8755 1.8976 1.8976 2.1571 2.1571 2.7043 2.7043 4.9353 4.9353 5.0629 5.0629 5.1610 5.1610 5.7813 5.7813 5.8096 5.8096 7.6160 7.6160 8.2532 8.2532 9.0908 9.0908 9.1233 9.1233 9.7684 9.7684 11.0412 11.0412 11.2991 11.2991 11.6907 11.6907 14.6344 14.6344 14.7223 14.7223 16.4583 16.4583 16.6647 16.6647 16.7675 16.7675 k = 0.5000 0.5000 0.3875 ( 2288 PWs) bands (ev): -8.2886 -8.2886 -7.9650 -7.9650 -7.9373 -7.9373 -7.9310 -7.9310 1.8641 1.8641 1.8823 1.8823 2.1447 2.1447 2.6994 2.6994 4.9563 4.9563 5.0713 5.0713 5.1511 5.1511 5.8103 5.8103 5.8354 5.8354 7.6738 7.6738 8.2086 8.2086 9.1284 9.1284 9.1554 9.1554 9.6986 9.6986 11.0310 11.0310 11.2405 11.2405 11.6449 11.6449 14.6638 14.6638 14.7345 14.7345 16.4938 16.4938 16.6902 16.6902 16.7817 16.7817 k = 0.5000 0.5000 0.4000 ( 2296 PWs) bands (ev): -8.2906 -8.2906 -7.9612 -7.9612 -7.9356 -7.9356 -7.9305 -7.9305 1.8539 1.8539 1.8684 1.8684 2.1334 2.1334 2.6949 2.6949 4.9757 4.9757 5.0789 5.0789 5.1421 5.1421 5.8374 5.8374 5.8588 5.8588 7.7296 7.7296 8.1669 8.1669 9.1641 9.1641 9.1868 9.1868 9.6318 9.6318 11.0201 11.0201 11.1857 11.1857 11.6035 11.6035 14.6902 14.6902 14.7458 14.7458 16.5237 16.5237 16.7162 16.7162 16.7946 16.7946 k = 0.5000 0.5000 0.4125 ( 2296 PWs) bands (ev): -8.2925 -8.2925 -7.9577 -7.9577 -7.9340 -7.9340 -7.9301 -7.9301 1.8448 1.8448 1.8560 1.8560 2.1233 2.1233 2.6909 2.6909 4.9934 4.9934 5.0858 5.0858 5.1343 5.1343 5.8622 5.8622 5.8798 5.8798 7.7826 7.7826 8.1286 8.1286 9.1974 9.1974 9.2167 9.2167 9.5688 9.5688 11.0086 11.0086 11.1352 11.1352 11.5668 11.5668 14.7136 14.7136 14.7559 14.7559 16.5484 16.5484 16.7419 16.7419 16.8062 16.8062 k = 0.5000 0.5000 0.4250 ( 2292 PWs) bands (ev): -8.2941 -8.2941 -7.9547 -7.9547 -7.9326 -7.9326 -7.9298 -7.9298 1.8368 1.8368 1.8452 1.8452 2.1146 2.1146 2.6873 2.6873 5.0092 5.0092 5.0918 5.0918 5.1275 5.1275 5.8845 5.8845 5.8982 5.8982 7.8320 7.8320 8.0942 8.0942 9.2278 9.2278 9.2444 9.2444 9.5105 9.5105 10.9969 10.9969 11.0895 11.0895 11.5352 11.5352 14.7339 14.7339 14.7649 14.7649 16.5683 16.5683 16.7664 16.7664 16.8163 16.8163 k = 0.5000 0.5000 0.4375 ( 2292 PWs) bands (ev): -8.2954 -8.2954 -7.9522 -7.9522 -7.9314 -7.9314 -7.9294 -7.9294 1.8301 1.8301 1.8359 1.8359 2.1071 2.1071 2.6842 2.6842 5.0228 5.0228 5.0969 5.0969 5.1217 5.1217 5.9039 5.9039 5.9140 5.9140 7.8769 7.8769 8.0642 8.0642 9.2548 9.2548 9.2694 9.2694 9.4580 9.4580 10.9854 10.9854 11.0494 11.0494 11.5086 11.5086 14.7512 14.7512 14.7726 14.7726 16.5841 16.5841 16.7888 16.7888 16.8250 16.8250 k = 0.5000 0.5000 0.4500 ( 2284 PWs) bands (ev): -8.2965 -8.2965 -7.9501 -7.9501 -7.9304 -7.9304 -7.9292 -7.9292 1.8245 1.8245 1.8283 1.8283 2.1009 2.1009 2.6816 2.6816 5.0342 5.0342 5.1011 5.1011 5.1170 5.1170 5.9203 5.9203 5.9270 5.9270 7.9161 7.9161 8.0390 8.0390 9.2776 9.2776 9.2910 9.2910 9.4126 9.4126 10.9747 10.9747 11.0155 11.0155 11.4871 11.4871 14.7654 14.7654 14.7790 14.7790 16.5964 16.5964 16.8082 16.8082 16.8322 16.8322 k = 0.5000 0.5000 0.4625 ( 2276 PWs) bands (ev): -8.2974 -8.2974 -7.9485 -7.9485 -7.9296 -7.9296 -7.9289 -7.9289 1.8202 1.8202 1.8223 1.8223 2.0961 2.0961 2.6796 2.6796 5.0432 5.0432 5.1044 5.1044 5.1134 5.1134 5.9333 5.9333 5.9372 5.9372 7.9484 7.9484 8.0190 8.0190 9.2958 9.2958 9.3085 9.3085 9.3758 9.3758 10.9655 10.9655 10.9883 10.9883 11.4706 11.4706 14.7764 14.7764 14.7841 14.7841 16.6055 16.6055 16.8240 16.8240 16.8378 16.8378 k = 0.5000 0.5000 0.4750 ( 2272 PWs) bands (ev): -8.2980 -8.2980 -7.9473 -7.9473 -7.9291 -7.9291 -7.9287 -7.9287 1.8171 1.8171 1.8180 1.8180 2.0926 2.0926 2.6782 2.6782 5.0497 5.0497 5.1068 5.1068 5.1108 5.1108 5.9427 5.9427 5.9445 5.9445 7.9726 7.9726 8.0045 8.0045 9.3082 9.3082 9.3215 9.3215 9.3491 9.3491 10.9584 10.9584 10.9685 10.9685 11.4590 11.4590 14.7843 14.7843 14.7877 14.7877 16.6119 16.6119 16.8355 16.8355 16.8418 16.8418 k = 0.5000 0.5000 0.4875 ( 2272 PWs) bands (ev): -8.2984 -8.2984 -7.9466 -7.9466 -7.9287 -7.9287 -7.9286 -7.9286 1.8152 1.8152 1.8154 1.8154 2.0906 2.0906 2.6773 2.6773 5.0536 5.0536 5.1082 5.1082 5.1092 5.1092 5.9485 5.9485 5.9489 5.9489 7.9877 7.9877 7.9957 7.9957 9.3135 9.3135 9.3294 9.3294 9.3350 9.3350 10.9538 10.9538 10.9564 10.9564 11.4521 11.4521 14.7891 14.7891 14.7899 14.7899 16.6157 16.6157 16.8426 16.8426 16.8442 16.8442 k = 0.5000 0.5000 0.5000 ( 2272 PWs) bands (ev): -8.2985 -8.2985 -7.9464 -7.9464 -7.9286 -7.9286 -7.9286 -7.9286 1.8146 1.8146 1.8146 1.8146 2.0899 2.0899 2.6770 2.6770 5.0549 5.0549 5.1087 5.1087 5.1087 5.1087 5.9504 5.9504 5.9504 5.9504 7.9928 7.9928 7.9928 7.9928 9.3133 9.3133 9.3321 9.3321 9.3321 9.3321 10.9523 10.9523 10.9523 10.9523 11.4498 11.4498 14.7906 14.7906 14.7906 14.7906 16.6169 16.6169 16.8450 16.8450 16.8450 16.8450 Writing output data file PtO2.save init_run : 0.18s CPU 0.33s WALL ( 1 calls) electrons : 113.70s CPU 115.91s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 113.70s CPU 115.90s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.04s CPU 0.05s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.03s WALL ( 309 calls) cegterg : 106.52s CPU 108.32s WALL ( 367 calls) Called by sum_band: Called by *egterg: h_psi : 50.52s CPU 51.72s WALL ( 5974 calls) s_psi : 3.44s CPU 3.59s WALL ( 5974 calls) g_psi : 0.16s CPU 0.16s WALL ( 5298 calls) cdiaghg : 46.50s CPU 46.98s WALL ( 5607 calls) cegterg:over : 4.65s CPU 4.76s WALL ( 5298 calls) cegterg:upda : 2.82s CPU 2.99s WALL ( 5298 calls) cegterg:last : 2.06s CPU 2.08s WALL ( 1314 calls) cdiaghg:chol : 2.64s CPU 2.60s WALL ( 5607 calls) cdiaghg:inve : 1.82s CPU 1.84s WALL ( 5607 calls) cdiaghg:para : 2.96s CPU 2.95s WALL ( 11214 calls) Called by h_psi: h_psi:vloc : 41.95s CPU 43.01s WALL ( 5974 calls) h_psi:vnl : 8.44s CPU 8.57s WALL ( 5974 calls) add_vuspsi : 4.26s CPU 4.30s WALL ( 5974 calls) General routines calbec : 4.15s CPU 4.25s WALL ( 5974 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 38.50s CPU 39.45s WALL ( 915476 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.12s CPU 0.16s WALL ( 618 calls) Parallel routines fft_scatter : 19.09s CPU 19.48s WALL ( 915499 calls) PWSCF : 2m 4.82s CPU 2m20.01s WALL This run was terminated on: 20:47:55 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=